============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.3 Status: General release ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve,J.-S.Jiang,J.M.Krahn, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, G.F.Schroeder, T.Simonson, G.L.Warren. Copyright (c) 1997-2010 Yale University ============================================================ Running on machine: hostname unknown (x86_64/Linux,64-bit) with 8 threads Program started by: gliu Program started at: 14:40:23 on 29-Apr-2011 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>!$Revision: 2.6 $ CNSsolve>!$Date: 2002/07/23 16:19:27 $ CNSsolve>!$RCSfile: re_h2o.inp,v $ CNSsolve> CNSsolve>{* ========================================================================== *} CNSsolve>remarks re_h2o.inp (derived from sa_l.inp) CNSsolve>remarks Author: Michael Nilges, Jens Linge 26.8.98 CNSsolve>remarks seperated from ARIA1.2 and modified by Jinwon Jung 2003.2.25 CNSsolve>remarks modified for refinement in water of monomers, dimers, RDC, metals CNSsolve>remarks Roberto Tejero, 2011 CNSsolve>{* ========================================================================== *} CNSsolve> CNSsolve>{* ============ things you want to change ================= *} CNSsolve>evaluate ($seed = 535993160 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.535993E+09 (real) CNSsolve>evaluate ($count = 2 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 2.00000 (real) CNSsolve>evaluate ($strucfile = "or36_h2o.mtf") {* molec. topology file *} EVALUATE: symbol $STRUCFILE set to "or36_h2o.mtf" (string) CNSsolve>evaluate ($Noeavg = sum) {* Your choice of center, sum *} Assuming literal string "SUM" EVALUATE: symbol $NOEAVG set to "SUM" (string) CNSsolve>evaluate ($xtimes = 1.0) {* apply user selected scale *} EVALUATE: symbol $XTIMES set to 1.00000 (real) CNSsolve>evaluate ($miparm = "PARAM19") {* choice of OPLSX|PARAM19|PARMALLH6|CONTACT *} EVALUATE: symbol $MIPARM set to "PARAM19" (string) CNSsolve>{* === data for the dynamics: cycles and timesteps ==== *} CNSsolve>evaluate ($heatingc = "400") {* heating cycles -- 200 (doubled if RDC) *} EVALUATE: symbol $HEATINGC set to "400" (string) CNSsolve>evaluate ($hotcycle = "2000") {* hot stage cycles -- 1000 (doubled if RDC) *} EVALUATE: symbol $HOTCYCLE set to "2000" (string) CNSsolve>evaluate ($coolcycl = "400") {* cooling cycles -- 200 (doubled if RDC) *} EVALUATE: symbol $COOLCYCL set to "400" (string) CNSsolve>evaluate ($timestepHeat = 0.004 ) {* timestep at heating -- 0.004 *} EVALUATE: symbol $TIMESTEPHEAT set to 0.400000E-02 (real) CNSsolve>evaluate ($timestepHot = 0.004 ) {* timestep at hot stage -- 0.004 *} EVALUATE: symbol $TIMESTEPHOT set to 0.400000E-02 (real) CNSsolve>evaluate ($timestepCool = 0.001 ) {* timestep at cooling -- 0.003 *} EVALUATE: symbol $TIMESTEPCOOL set to 0.100000E-02 (real) CNSsolve>evaluate ($WaterWanted = "yes") EVALUATE: symbol $WATERWANTED set to "yes" (string) CNSsolve> CNSsolve>{* ============= Things you _may_ want to change ============ *} CNSsolve>evaluate ($rootname = "cnsPDB/sa_cns_") EVALUATE: symbol $ROOTNAME set to "cnsPDB/sa_cns_" (string) CNSsolve>evaluate ($outname = "refinedPDB/resa_") EVALUATE: symbol $OUTNAME set to "refinedPDB/resa_" (string) CNSsolve>evaluate ($outwatr = "refinedPDB_w/resa_") EVALUATE: symbol $OUTWATR set to "refinedPDB_w/resa_" (string) CNSsolve>evaluate ($finomega = 100) EVALUATE: symbol $FINOMEGA set to 100.000 (real) CNSsolve>evaluate ($wpdb = "TOPOWAT:boxtyp20.pdb") {* For generate_water.cns *} EVALUATE: symbol $WPDB set to "TOPOWAT:boxtyp20.pdb" (string) CNSsolve>evaluate ($HaveDisu = "no") {* -- Getting ready for S-S bridges -- *} EVALUATE: symbol $HAVEDISU set to "no" (string) CNSsolve>evaluate ($HaveNoe = "yes") ! change to "no" if no NOE data EVALUATE: symbol $HAVENOE set to "yes" (string) CNSsolve>evaluate ($HaveMetalNoe = "no") ! change to "no" if no metal NOE data EVALUATE: symbol $HAVEMETALNOE set to "no" (string) CNSsolve>evaluate ($HaveHbond = "yes") ! EVALUATE: symbol $HAVEHBOND set to "yes" (string) CNSsolve>evaluate ($HaveDih = "yes") ! change to "no" if no DIH data EVALUATE: symbol $HAVEDIH set to "yes" (string) CNSsolve>evaluate ($HaveRDC1 = "yes") ! EVALUATE: symbol $HAVERDC1 set to "yes" (string) CNSsolve>evaluate ($HaveRDC2 = "yes") ! EVALUATE: symbol $HAVERDC2 set to "yes" (string) CNSsolve>evaluate ($noe_rstrs = "or36_noe.tbl") ! File holding the NOE data EVALUATE: symbol $NOE_RSTRS set to "or36_noe.tbl" (string) CNSsolve>evaluate ($metalnoe_rstrs = "or36_metal.tbl") ! File holding NOEs from and to metal EVALUATE: symbol $METALNOE_RSTRS set to "or36_metal.tbl" (string) CNSsolve>evaluate ($hbn_rstrs = "or36_hbond.tbl") ! File for hydrogen bond EVALUATE: symbol $HBN_RSTRS set to "or36_hbond.tbl" (string) CNSsolve>evaluate ($dih_rstrs = "or36_dihe.tbl") ! File holding DIHEDRAL data EVALUATE: symbol $DIH_RSTRS set to "or36_dihe.tbl" (string) CNSsolve>evaluate ($HaveDimer = "no") EVALUATE: symbol $HAVEDIMER set to "no" (string) CNSsolve>evaluate ($HaveSymmetry = "no") EVALUATE: symbol $HAVESYMMETRY set to "no" (string) CNSsolve>evaluate ($Elecs = "short") ! Electrostatics cutoffs, can be long or short EVALUATE: symbol $ELECS set to "short" (string) CNSsolve> CNSsolve>{* Activate if dimer *} CNSsolve>if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> evaluate ($ini_ncs = WNCSI) CNSsolve> evaluate ($fin_ncs = WNCSF) CNSsolve> evaluate ($ncs_fac = ($fin_ncs/$ini_ncs)^(1/20)) CNSsolve> evaluate ($k_ncs = $ini_ncs) CNSsolve>end if CNSsolve> CNSsolve>{* RDC data only loaded if needed *} CNSsolve>if ( $HaveRDC1 = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($ksani1_f = 0.2 ) EVALUATE: symbol $KSANI1_F set to 0.200000 (real) CNSsolve> evaluate ($ksani1_i = 0.01) EVALUATE: symbol $KSANI1_I set to 0.100000E-01 (real) CNSsolve> evaluate ($sani1_fctr = ($ksani1_f/$ksani1_i)^(1/20)) EVALUATE: symbol $SANI1_FCTR set to 1.16159 (real) CNSsolve> evaluate ($axispdb1 = "ORI1_or36_02.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB1 set to "ORI1_or36_02.pdb" (string) CNSsolve> evaluate ($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 = 6.397 ) EVALUATE: symbol $DA1 set to 6.39700 (real) CNSsolve> evaluate ($rhomb1 = 0.616 ) EVALUATE: symbol $RHOMB1 set to 0.616000 (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_02.pdb") ! file with axis COORDS EVALUATE: symbol $AXISPDB2 set to "ORI2_or36_02.pdb" (string) CNSsolve> evaluate ($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 = -6.539 ) EVALUATE: symbol $DA2 set to -6.53900 (real) CNSsolve> evaluate ($rhomb2 = 0.291 ) EVALUATE: symbol $RHOMB2 set to 0.291000 (real) CNSsolve> end if CNSsolve>end if CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($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 $PDBFILE set to "cnsPDB/sa_cns_2.pdb" (string) CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 1000000) NBOND= 0(MAXB= 1000000) -> NTHETA= 0(MAXT= 2000000) NGRP= 0(MAXGRP= 1000000) -> NPHI= 0(MAXP= 2000000) NIMPHI= 0(MAXIMP= 1000000) -> NNB= 0(MAXNB= 1000000) CNSsolve> structure STRUcture> @@$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_2.pdb opened. COOR>REMARK FILENAME="sa_cns_2.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 14:40:08 created by user: gliu COOR>REMARK VERSION:1.3 COOR>ATOM 1 HA MET A 1 3.114 -0.289 -2.183 1.00 64.14 A COOR>ATOM 2 CB MET A 1 4.245 -0.427 -0.372 1.00 3.42 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_02.pdb opened. COOR>ATOM 9900 X ANI 900 -25.629 7.377 5.733 1.00 0.00 COOR>ATOM 9901 Y ANI 900 -26.408 6.352 6.319 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_02.pdb opened. COOR>ATOM 9904 X ANI 901 -37.769 14.314 -5.414 1.00 0.00 COOR>ATOM 9905 Y ANI 901 -38.764 14.040 -4.447 1.00 0.00 CNSsolve> end if CNSsolve> CNSsolve> {* ------------ coord translation -------------- *} CNSsolve> show max (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 20.569000 CNSsolve> evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 20.5690 (real) CNSsolve> show min (x) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -20.828000 CNSsolve> evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -20.8280 (real) CNSsolve> evaluate ($x_centr = -0.5*($xmin + $xmax) ) EVALUATE: symbol $X_CENTR set to 0.129500 (real) CNSsolve> show max (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 10.612000 CNSsolve> evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 10.6120 (real) CNSsolve> show min (y) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -29.043000 CNSsolve> evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -29.0430 (real) CNSsolve> evaluate ($y_centr = -0.5*($ymin + $ymax) ) EVALUATE: symbol $Y_CENTR set to 9.21550 (real) CNSsolve> show max (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 6.443000 CNSsolve> evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 6.44300 (real) CNSsolve> show min (z) ( not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -39.752000 CNSsolve> evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -39.7520 (real) CNSsolve> evaluate ($z_centr = -0.5*($zmin + $zmax) ) EVALUATE: symbol $Z_CENTR set to 16.6545 (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 =( 0.129500 9.215500 16.654500 ) 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 = 20.698500 CNSsolve>evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 20.6985 (real) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -20.698500 CNSsolve>evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -20.6985 (real) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 19.827500 CNSsolve>evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 19.8275 (real) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -19.827500 CNSsolve>evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -19.8275 (real) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: maximum of selected elements = 23.097500 CNSsolve>evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 23.0975 (real) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SELRPN: 2282 atoms have been selected out of 2290 SHOW: minimum of selected elements = -23.097500 CNSsolve>evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -23.0975 (real) CNSsolve> CNSsolve> CNSsolve>! loop over several iterations of water filling and dynamics CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>! determine how many boxes are necessary in each dimension CNSsolve>eval ($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 $XMTRAN set to 21.6705 (real) CNSsolve>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $YMTRAN set to 20.7995 (real) CNSsolve>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $ZMTRAN set to 24.0695 (real) CNSsolve> CNSsolve>set echo on message on end CNSsolve>eval ($xcount=0) EVALUATE: symbol $XCOUNT set to 0.00000 (real) CNSsolve>eval ($xtrans = $xmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $XTRANS set to -40.5265 (real) CNSsolve>while ($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 $XTRANS set to -21.6705 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -39.6555 (real) CNSsolve> while ($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 $YTRANS set to -20.7995 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( -21.670500 -20.799500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2938 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 2938 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2938 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 2938 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2938 Status of internal molecular topology database: -> NATOM= 2290(MAXA= 1000000) NBOND= 2300(MAXB= 1000000) -> NTHETA= 4190(MAXT= 2000000) NGRP= 138(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2290 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-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 =( -21.670500 -20.799500 -5.213500 ) COOR: selected 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: 1 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 $thickness) SELRPN: 203 atoms have been selected out of 2938 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 612 atoms have been selected out of 2938 Status of internal molecular topology database: -> NATOM= 2326(MAXA= 1000000) NBOND= 2324(MAXB= 1000000) -> NTHETA= 4202(MAXT= 2000000) NGRP= 150(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 36 atoms have been selected out of 2326 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2974(MAXA= 1000000) NBOND= 2756(MAXB= 1000000) -> NTHETA= 4418(MAXT= 2000000) NGRP= 366(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2974 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2974 COOR: using atom subset. COOR: translation vector =( -21.670500 -20.799500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2974 CNSsolve> ! all new water 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 2974 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2974 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 204 atoms have been selected out of 2974 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 615 atoms have been selected out of 2974 Status of internal molecular topology database: -> NATOM= 2359(MAXA= 1000000) NBOND= 2346(MAXB= 1000000) -> NTHETA= 4213(MAXT= 2000000) NGRP= 161(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 33 atoms have been selected out of 2359 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3007(MAXA= 1000000) NBOND= 2778(MAXB= 1000000) -> NTHETA= 4429(MAXT= 2000000) NGRP= 377(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3007 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3007 COOR: using atom subset. COOR: translation vector =( -21.670500 -20.799500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3007 CNSsolve> ! all new water 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 3007 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3007 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3007 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3007 Status of internal molecular topology database: -> NATOM= 2359(MAXA= 1000000) NBOND= 2346(MAXB= 1000000) -> NTHETA= 4213(MAXT= 2000000) NGRP= 161(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2359 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -1.94350 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3007(MAXA= 1000000) NBOND= 2778(MAXB= 1000000) -> NTHETA= 4429(MAXT= 2000000) NGRP= 377(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3007 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3007 COOR: using atom subset. COOR: translation vector =( -21.670500 -1.943500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3007 CNSsolve> ! all new water 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 3007 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3007 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 199 atoms have been selected out of 3007 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 600 atoms have been selected out of 3007 Status of internal molecular topology database: -> NATOM= 2407(MAXA= 1000000) NBOND= 2378(MAXB= 1000000) -> NTHETA= 4229(MAXT= 2000000) NGRP= 177(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 48 atoms have been selected out of 2407 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3055(MAXA= 1000000) NBOND= 2810(MAXB= 1000000) -> NTHETA= 4445(MAXT= 2000000) NGRP= 393(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3055 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3055 COOR: using atom subset. COOR: translation vector =( -21.670500 -1.943500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3055 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 49 atoms have been selected out of 3055 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3055 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 100 atoms have been selected out of 3055 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 447 atoms have been selected out of 3055 Status of internal molecular topology database: -> NATOM= 2608(MAXA= 1000000) NBOND= 2512(MAXB= 1000000) -> NTHETA= 4296(MAXT= 2000000) NGRP= 244(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 201 atoms have been selected out of 2608 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3256(MAXA= 1000000) NBOND= 2944(MAXB= 1000000) -> NTHETA= 4512(MAXT= 2000000) NGRP= 460(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3256 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3256 COOR: using atom subset. COOR: translation vector =( -21.670500 -1.943500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3256 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 65 atoms have been selected out of 3256 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3256 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 78 atoms have been selected out of 3256 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 429 atoms have been selected out of 3256 Status of internal molecular topology database: -> NATOM= 2827(MAXA= 1000000) NBOND= 2658(MAXB= 1000000) -> NTHETA= 4369(MAXT= 2000000) NGRP= 317(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 219 atoms have been selected out of 2827 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3475(MAXA= 1000000) NBOND= 3090(MAXB= 1000000) -> NTHETA= 4585(MAXT= 2000000) NGRP= 533(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3475 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3475 COOR: using atom subset. COOR: translation vector =( -21.670500 -1.943500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3475 CNSsolve> ! all new water 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 3475 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3475 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 205 atoms have been selected out of 3475 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 615 atoms have been selected out of 3475 Status of internal molecular topology database: -> NATOM= 2860(MAXA= 1000000) NBOND= 2680(MAXB= 1000000) -> NTHETA= 4380(MAXT= 2000000) NGRP= 328(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 33 atoms have been selected out of 2860 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 16.9125 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3508(MAXA= 1000000) NBOND= 3112(MAXB= 1000000) -> NTHETA= 4596(MAXT= 2000000) NGRP= 544(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3508 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3508 COOR: using atom subset. COOR: translation vector =( -21.670500 16.912500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3508 CNSsolve> ! all new water 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 3508 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3508 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 209 atoms have been selected out of 3508 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 627 atoms have been selected out of 3508 Status of internal molecular topology database: -> NATOM= 2881(MAXA= 1000000) NBOND= 2694(MAXB= 1000000) -> NTHETA= 4387(MAXT= 2000000) NGRP= 335(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 21 atoms have been selected out of 2881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3529(MAXA= 1000000) NBOND= 3126(MAXB= 1000000) -> NTHETA= 4603(MAXT= 2000000) NGRP= 551(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3529 COOR: using atom subset. COOR: translation vector =( -21.670500 16.912500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3529 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 8 atoms have been selected out of 3529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 178 atoms have been selected out of 3529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 558 atoms have been selected out of 3529 Status of internal molecular topology database: -> NATOM= 2971(MAXA= 1000000) NBOND= 2754(MAXB= 1000000) -> NTHETA= 4417(MAXT= 2000000) NGRP= 365(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 90 atoms have been selected out of 2971 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3619(MAXA= 1000000) NBOND= 3186(MAXB= 1000000) -> NTHETA= 4633(MAXT= 2000000) NGRP= 581(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3619 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3619 COOR: using atom subset. COOR: translation vector =( -21.670500 16.912500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3619 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 11 atoms have been selected out of 3619 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3619 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 174 atoms have been selected out of 3619 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 555 atoms have been selected out of 3619 Status of internal molecular topology database: -> NATOM= 3064(MAXA= 1000000) NBOND= 2816(MAXB= 1000000) -> NTHETA= 4448(MAXT= 2000000) NGRP= 396(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 93 atoms have been selected out of 3064 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3712(MAXA= 1000000) NBOND= 3248(MAXB= 1000000) -> NTHETA= 4664(MAXT= 2000000) NGRP= 612(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3712 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3712 COOR: using atom subset. COOR: translation vector =( -21.670500 16.912500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3712 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3712 Status of internal molecular topology database: -> NATOM= 3064(MAXA= 1000000) NBOND= 2816(MAXB= 1000000) -> NTHETA= 4448(MAXT= 2000000) NGRP= 396(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3064 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 35.7685 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3712(MAXA= 1000000) NBOND= 3248(MAXB= 1000000) -> NTHETA= 4664(MAXT= 2000000) NGRP= 612(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3712 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3712 COOR: using atom subset. COOR: translation vector =( -21.670500 35.768500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3712 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3712 Status of internal molecular topology database: -> NATOM= 3064(MAXA= 1000000) NBOND= 2816(MAXB= 1000000) -> NTHETA= 4448(MAXT= 2000000) NGRP= 396(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3064 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3712(MAXA= 1000000) NBOND= 3248(MAXB= 1000000) -> NTHETA= 4664(MAXT= 2000000) NGRP= 612(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3712 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3712 COOR: using atom subset. COOR: translation vector =( -21.670500 35.768500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3712 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3712 Status of internal molecular topology database: -> NATOM= 3064(MAXA= 1000000) NBOND= 2816(MAXB= 1000000) -> NTHETA= 4448(MAXT= 2000000) NGRP= 396(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3064 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3712(MAXA= 1000000) NBOND= 3248(MAXB= 1000000) -> NTHETA= 4664(MAXT= 2000000) NGRP= 612(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3712 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3712 COOR: using atom subset. COOR: translation vector =( -21.670500 35.768500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3712 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3712 Status of internal molecular topology database: -> NATOM= 3064(MAXA= 1000000) NBOND= 2816(MAXB= 1000000) -> NTHETA= 4448(MAXT= 2000000) NGRP= 396(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3064 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3712(MAXA= 1000000) NBOND= 3248(MAXB= 1000000) -> NTHETA= 4664(MAXT= 2000000) NGRP= 612(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3712 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3712 COOR: using atom subset. COOR: translation vector =( -21.670500 35.768500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3712 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3712 Status of internal molecular topology database: -> NATOM= 3064(MAXA= 1000000) NBOND= 2816(MAXB= 1000000) -> NTHETA= 4448(MAXT= 2000000) NGRP= 396(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3064 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -2.81450 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -39.6555 (real) CNSsolve> while ($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 $YTRANS set to -20.7995 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3712(MAXA= 1000000) NBOND= 3248(MAXB= 1000000) -> NTHETA= 4664(MAXT= 2000000) NGRP= 612(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3712 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3712 COOR: using atom subset. COOR: translation vector =( -2.814500 -20.799500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3712 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 201 atoms have been selected out of 3712 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 603 atoms have been selected out of 3712 Status of internal molecular topology database: -> NATOM= 3109(MAXA= 1000000) NBOND= 2846(MAXB= 1000000) -> NTHETA= 4463(MAXT= 2000000) NGRP= 411(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 45 atoms have been selected out of 3109 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3757(MAXA= 1000000) NBOND= 3278(MAXB= 1000000) -> NTHETA= 4679(MAXT= 2000000) NGRP= 627(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3757 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3757 COOR: using atom subset. COOR: translation vector =( -2.814500 -20.799500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3757 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 67 atoms have been selected out of 3757 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3757 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 75 atoms have been selected out of 3757 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 426 atoms have been selected out of 3757 Status of internal molecular topology database: -> NATOM= 3331(MAXA= 1000000) NBOND= 2994(MAXB= 1000000) -> NTHETA= 4537(MAXT= 2000000) NGRP= 485(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 222 atoms have been selected out of 3331 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3979(MAXA= 1000000) NBOND= 3426(MAXB= 1000000) -> NTHETA= 4753(MAXT= 2000000) NGRP= 701(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3979 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3979 COOR: using atom subset. COOR: translation vector =( -2.814500 -20.799500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3979 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 25 atoms have been selected out of 3979 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3979 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 146 atoms have been selected out of 3979 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 513 atoms have been selected out of 3979 Status of internal molecular topology database: -> NATOM= 3466(MAXA= 1000000) NBOND= 3084(MAXB= 1000000) -> NTHETA= 4582(MAXT= 2000000) NGRP= 530(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 135 atoms have been selected out of 3466 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4114(MAXA= 1000000) NBOND= 3516(MAXB= 1000000) -> NTHETA= 4798(MAXT= 2000000) NGRP= 746(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4114 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4114 COOR: using atom subset. COOR: translation vector =( -2.814500 -20.799500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4114 CNSsolve> ! all new water 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 4114 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4114 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4114 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4114 Status of internal molecular topology database: -> NATOM= 3466(MAXA= 1000000) NBOND= 3084(MAXB= 1000000) -> NTHETA= 4582(MAXT= 2000000) NGRP= 530(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3466 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -1.94350 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4114(MAXA= 1000000) NBOND= 3516(MAXB= 1000000) -> NTHETA= 4798(MAXT= 2000000) NGRP= 746(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4114 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4114 COOR: using atom subset. COOR: translation vector =( -2.814500 -1.943500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4114 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 64 atoms have been selected out of 4114 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4114 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 85 atoms have been selected out of 4114 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 447 atoms have been selected out of 4114 Status of internal molecular topology database: -> NATOM= 3667(MAXA= 1000000) NBOND= 3218(MAXB= 1000000) -> NTHETA= 4649(MAXT= 2000000) NGRP= 597(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 201 atoms have been selected out of 3667 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4315(MAXA= 1000000) NBOND= 3650(MAXB= 1000000) -> NTHETA= 4865(MAXT= 2000000) NGRP= 813(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4315 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4315 COOR: using atom subset. COOR: translation vector =( -2.814500 -1.943500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4315 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 209 atoms have been selected out of 4315 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4315 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4315 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 627 atoms have been selected out of 4315 Status of internal molecular topology database: -> NATOM= 3688(MAXA= 1000000) NBOND= 3232(MAXB= 1000000) -> NTHETA= 4656(MAXT= 2000000) NGRP= 604(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 21 atoms have been selected out of 3688 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4336(MAXA= 1000000) NBOND= 3664(MAXB= 1000000) -> NTHETA= 4872(MAXT= 2000000) NGRP= 820(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4336 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4336 COOR: using atom subset. COOR: translation vector =( -2.814500 -1.943500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4336 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 188 atoms have been selected out of 4336 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4336 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 2 atoms have been selected out of 4336 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 570 atoms have been selected out of 4336 Status of internal molecular topology database: -> NATOM= 3766(MAXA= 1000000) NBOND= 3284(MAXB= 1000000) -> NTHETA= 4682(MAXT= 2000000) NGRP= 630(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 78 atoms have been selected out of 3766 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4414(MAXA= 1000000) NBOND= 3716(MAXB= 1000000) -> NTHETA= 4898(MAXT= 2000000) NGRP= 846(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4414 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4414 COOR: using atom subset. COOR: translation vector =( -2.814500 -1.943500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4414 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 14 atoms have been selected out of 4414 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4414 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 158 atoms have been selected out of 4414 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 516 atoms have been selected out of 4414 Status of internal molecular topology database: -> NATOM= 3898(MAXA= 1000000) NBOND= 3372(MAXB= 1000000) -> NTHETA= 4726(MAXT= 2000000) NGRP= 674(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 132 atoms have been selected out of 3898 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 16.9125 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4546(MAXA= 1000000) NBOND= 3804(MAXB= 1000000) -> NTHETA= 4942(MAXT= 2000000) NGRP= 890(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4546 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4546 COOR: using atom subset. COOR: translation vector =( -2.814500 16.912500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4546 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 16 atoms have been selected out of 4546 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4546 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 153 atoms have been selected out of 4546 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 507 atoms have been selected out of 4546 Status of internal molecular topology database: -> NATOM= 4039(MAXA= 1000000) NBOND= 3466(MAXB= 1000000) -> NTHETA= 4773(MAXT= 2000000) NGRP= 721(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 141 atoms have been selected out of 4039 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4687(MAXA= 1000000) NBOND= 3898(MAXB= 1000000) -> NTHETA= 4989(MAXT= 2000000) NGRP= 937(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4687 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4687 COOR: using atom subset. COOR: translation vector =( -2.814500 16.912500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4687 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 90 atoms have been selected out of 4687 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4687 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 58 atoms have been selected out of 4687 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 444 atoms have been selected out of 4687 Status of internal molecular topology database: -> NATOM= 4243(MAXA= 1000000) NBOND= 3602(MAXB= 1000000) -> NTHETA= 4841(MAXT= 2000000) NGRP= 789(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 204 atoms have been selected out of 4243 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end 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> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4891 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4891 COOR: using atom subset. COOR: translation vector =( -2.814500 16.912500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4891 CNSsolve> ! all new water 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 4891 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4891 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 65 atoms have been selected out of 4891 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 417 atoms have been selected out of 4891 Status of internal molecular topology database: -> NATOM= 4474(MAXA= 1000000) NBOND= 3756(MAXB= 1000000) -> NTHETA= 4918(MAXT= 2000000) NGRP= 866(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 231 atoms have been selected out of 4474 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5122(MAXA= 1000000) NBOND= 4188(MAXB= 1000000) -> NTHETA= 5134(MAXT= 2000000) NGRP= 1082(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5122 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5122 COOR: using atom subset. COOR: translation vector =( -2.814500 16.912500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5122 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5122 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5122 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 194 atoms have been selected out of 5122 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 582 atoms have been selected out of 5122 Status of internal molecular topology database: -> NATOM= 4540(MAXA= 1000000) NBOND= 3800(MAXB= 1000000) -> NTHETA= 4940(MAXT= 2000000) NGRP= 888(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 66 atoms have been selected out of 4540 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 35.7685 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5188(MAXA= 1000000) NBOND= 4232(MAXB= 1000000) -> NTHETA= 5156(MAXT= 2000000) NGRP= 1104(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5188 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5188 COOR: using atom subset. COOR: translation vector =( -2.814500 35.768500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5188 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5188 Status of internal molecular topology database: -> NATOM= 4540(MAXA= 1000000) NBOND= 3800(MAXB= 1000000) -> NTHETA= 4940(MAXT= 2000000) NGRP= 888(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4540 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5188(MAXA= 1000000) NBOND= 4232(MAXB= 1000000) -> NTHETA= 5156(MAXT= 2000000) NGRP= 1104(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5188 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5188 COOR: using atom subset. COOR: translation vector =( -2.814500 35.768500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5188 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5188 Status of internal molecular topology database: -> NATOM= 4540(MAXA= 1000000) NBOND= 3800(MAXB= 1000000) -> NTHETA= 4940(MAXT= 2000000) NGRP= 888(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4540 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5188(MAXA= 1000000) NBOND= 4232(MAXB= 1000000) -> NTHETA= 5156(MAXT= 2000000) NGRP= 1104(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5188 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5188 COOR: using atom subset. COOR: translation vector =( -2.814500 35.768500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5188 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5188 Status of internal molecular topology database: -> NATOM= 4540(MAXA= 1000000) NBOND= 3800(MAXB= 1000000) -> NTHETA= 4940(MAXT= 2000000) NGRP= 888(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4540 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5188(MAXA= 1000000) NBOND= 4232(MAXB= 1000000) -> NTHETA= 5156(MAXT= 2000000) NGRP= 1104(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5188 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5188 COOR: using atom subset. COOR: translation vector =( -2.814500 35.768500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5188 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5188 Status of internal molecular topology database: -> NATOM= 4540(MAXA= 1000000) NBOND= 3800(MAXB= 1000000) -> NTHETA= 4940(MAXT= 2000000) NGRP= 888(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4540 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 3.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to 16.0415 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -39.6555 (real) CNSsolve> while ($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 $YTRANS set to -20.7995 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5188(MAXA= 1000000) NBOND= 4232(MAXB= 1000000) -> NTHETA= 5156(MAXT= 2000000) NGRP= 1104(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5188 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5188 COOR: using atom subset. COOR: translation vector =( 16.041500 -20.799500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5188 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 210 atoms have been selected out of 5188 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 630 atoms have been selected out of 5188 Status of internal molecular topology database: -> NATOM= 4558(MAXA= 1000000) NBOND= 3812(MAXB= 1000000) -> NTHETA= 4946(MAXT= 2000000) NGRP= 894(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 18 atoms have been selected out of 4558 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5206(MAXA= 1000000) NBOND= 4244(MAXB= 1000000) -> NTHETA= 5162(MAXT= 2000000) NGRP= 1110(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5206 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5206 COOR: using atom subset. COOR: translation vector =( 16.041500 -20.799500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5206 CNSsolve> ! all new water 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 5206 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5206 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 148 atoms have been selected out of 5206 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 501 atoms have been selected out of 5206 Status of internal molecular topology database: -> NATOM= 4705(MAXA= 1000000) NBOND= 3910(MAXB= 1000000) -> NTHETA= 4995(MAXT= 2000000) NGRP= 943(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 147 atoms have been selected out of 4705 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5353(MAXA= 1000000) NBOND= 4342(MAXB= 1000000) -> NTHETA= 5211(MAXT= 2000000) NGRP= 1159(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5353 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5353 COOR: using atom subset. COOR: translation vector =( 16.041500 -20.799500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5353 CNSsolve> ! all new water 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 5353 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5353 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 168 atoms have been selected out of 5353 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 543 atoms have been selected out of 5353 Status of internal molecular topology database: -> NATOM= 4810(MAXA= 1000000) NBOND= 3980(MAXB= 1000000) -> NTHETA= 5030(MAXT= 2000000) NGRP= 978(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 105 atoms have been selected out of 4810 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5458(MAXA= 1000000) NBOND= 4412(MAXB= 1000000) -> NTHETA= 5246(MAXT= 2000000) NGRP= 1194(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5458 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5458 COOR: using atom subset. COOR: translation vector =( 16.041500 -20.799500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5458 CNSsolve> ! all new water 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 5458 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5458 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5458 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5458 Status of internal molecular topology database: -> NATOM= 4810(MAXA= 1000000) NBOND= 3980(MAXB= 1000000) -> NTHETA= 5030(MAXT= 2000000) NGRP= 978(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4810 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -1.94350 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5458(MAXA= 1000000) NBOND= 4412(MAXB= 1000000) -> NTHETA= 5246(MAXT= 2000000) NGRP= 1194(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5458 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5458 COOR: using atom subset. COOR: translation vector =( 16.041500 -1.943500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5458 CNSsolve> ! all new water 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 5458 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5458 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 185 atoms have been selected out of 5458 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 564 atoms have been selected out of 5458 Status of internal molecular topology database: -> NATOM= 4894(MAXA= 1000000) NBOND= 4036(MAXB= 1000000) -> NTHETA= 5058(MAXT= 2000000) NGRP= 1006(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 84 atoms have been selected out of 4894 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5542(MAXA= 1000000) NBOND= 4468(MAXB= 1000000) -> NTHETA= 5274(MAXT= 2000000) NGRP= 1222(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5542 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5542 COOR: using atom subset. COOR: translation vector =( 16.041500 -1.943500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5542 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 103 atoms have been selected out of 5542 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5542 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 52 atoms have been selected out of 5542 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 5542 Status of internal molecular topology database: -> NATOM= 5077(MAXA= 1000000) NBOND= 4158(MAXB= 1000000) -> NTHETA= 5119(MAXT= 2000000) NGRP= 1067(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 5077 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5725(MAXA= 1000000) NBOND= 4590(MAXB= 1000000) -> NTHETA= 5335(MAXT= 2000000) NGRP= 1283(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5725 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5725 COOR: using atom subset. COOR: translation vector =( 16.041500 -1.943500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5725 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 86 atoms have been selected out of 5725 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5725 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 65 atoms have been selected out of 5725 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 453 atoms have been selected out of 5725 Status of internal molecular topology database: -> NATOM= 5272(MAXA= 1000000) NBOND= 4288(MAXB= 1000000) -> NTHETA= 5184(MAXT= 2000000) NGRP= 1132(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 195 atoms have been selected out of 5272 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5920(MAXA= 1000000) NBOND= 4720(MAXB= 1000000) -> NTHETA= 5400(MAXT= 2000000) NGRP= 1348(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5920 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5920 COOR: using atom subset. COOR: translation vector =( 16.041500 -1.943500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5920 CNSsolve> ! all new water 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 5920 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5920 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 201 atoms have been selected out of 5920 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 603 atoms have been selected out of 5920 Status of internal molecular topology database: -> NATOM= 5317(MAXA= 1000000) NBOND= 4318(MAXB= 1000000) -> NTHETA= 5199(MAXT= 2000000) NGRP= 1147(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 45 atoms have been selected out of 5317 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 16.9125 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5965(MAXA= 1000000) NBOND= 4750(MAXB= 1000000) -> NTHETA= 5415(MAXT= 2000000) NGRP= 1363(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5965 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5965 COOR: using atom subset. COOR: translation vector =( 16.041500 16.912500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5965 CNSsolve> ! all new water 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 5965 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5965 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 5965 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 5965 Status of internal molecular topology database: -> NATOM= 5326(MAXA= 1000000) NBOND= 4324(MAXB= 1000000) -> NTHETA= 5202(MAXT= 2000000) NGRP= 1150(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 5326 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5974(MAXA= 1000000) NBOND= 4756(MAXB= 1000000) -> NTHETA= 5418(MAXT= 2000000) NGRP= 1366(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5974 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5974 COOR: using atom subset. COOR: translation vector =( 16.041500 16.912500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5974 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 11 atoms have been selected out of 5974 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5974 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 170 atoms have been selected out of 5974 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 543 atoms have been selected out of 5974 Status of internal molecular topology database: -> NATOM= 5431(MAXA= 1000000) NBOND= 4394(MAXB= 1000000) -> NTHETA= 5237(MAXT= 2000000) NGRP= 1185(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 105 atoms have been selected out of 5431 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6079(MAXA= 1000000) NBOND= 4826(MAXB= 1000000) -> NTHETA= 5453(MAXT= 2000000) NGRP= 1401(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6079 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6079 COOR: using atom subset. COOR: translation vector =( 16.041500 16.912500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6079 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 85 atoms have been selected out of 6079 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6079 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 51 atoms have been selected out of 6079 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 408 atoms have been selected out of 6079 Status of internal molecular topology database: -> NATOM= 5671(MAXA= 1000000) NBOND= 4554(MAXB= 1000000) -> NTHETA= 5317(MAXT= 2000000) NGRP= 1265(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 240 atoms have been selected out of 5671 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6319(MAXA= 1000000) NBOND= 4986(MAXB= 1000000) -> NTHETA= 5533(MAXT= 2000000) NGRP= 1481(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6319 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6319 COOR: using atom subset. COOR: translation vector =( 16.041500 16.912500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6319 CNSsolve> ! all new water 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 6319 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6319 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 178 atoms have been selected out of 6319 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 546 atoms have been selected out of 6319 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 102 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 35.7685 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 16.041500 35.768500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 16.041500 35.768500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 16.041500 35.768500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 16.041500 35.768500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 34.8975 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -39.6555 (real) CNSsolve> while ($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 $YTRANS set to -20.7995 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 34.897500 -20.799500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 34.897500 -20.799500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 34.897500 -20.799500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 34.897500 -20.799500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -1.94350 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 34.897500 -1.943500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 34.897500 -1.943500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 34.897500 -1.943500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 34.897500 -1.943500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 16.9125 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 34.897500 16.912500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 34.897500 16.912500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5773(MAXA= 1000000) NBOND= 4622(MAXB= 1000000) -> NTHETA= 5351(MAXT= 2000000) NGRP= 1299(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5773 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6421(MAXA= 1000000) NBOND= 5054(MAXB= 1000000) -> NTHETA= 5567(MAXT= 2000000) NGRP= 1515(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6421 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6421 COOR: using atom subset. COOR: translation vector =( 34.897500 16.912500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6421 CNSsolve> ! all new water 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 6421 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6421 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 6421 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 6421 Status of internal molecular topology database: -> NATOM= 5785(MAXA= 1000000) NBOND= 4630(MAXB= 1000000) -> NTHETA= 5355(MAXT= 2000000) NGRP= 1303(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 5785 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6433(MAXA= 1000000) NBOND= 5062(MAXB= 1000000) -> NTHETA= 5571(MAXT= 2000000) NGRP= 1519(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6433 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6433 COOR: using atom subset. COOR: translation vector =( 34.897500 16.912500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6433 Status of internal molecular topology database: -> NATOM= 5785(MAXA= 1000000) NBOND= 4630(MAXB= 1000000) -> NTHETA= 5355(MAXT= 2000000) NGRP= 1303(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5785 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 35.7685 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -42.9255 (real) CNSsolve> while ($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 $ZTRANS set to -24.0695 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6433(MAXA= 1000000) NBOND= 5062(MAXB= 1000000) -> NTHETA= 5571(MAXT= 2000000) NGRP= 1519(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6433 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6433 COOR: using atom subset. COOR: translation vector =( 34.897500 35.768500 -24.069500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6433 Status of internal molecular topology database: -> NATOM= 5785(MAXA= 1000000) NBOND= 4630(MAXB= 1000000) -> NTHETA= 5355(MAXT= 2000000) NGRP= 1303(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W441" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5785 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -5.21350 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6433(MAXA= 1000000) NBOND= 5062(MAXB= 1000000) -> NTHETA= 5571(MAXT= 2000000) NGRP= 1519(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6433 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6433 COOR: using atom subset. COOR: translation vector =( 34.897500 35.768500 -5.213500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6433 Status of internal molecular topology database: -> NATOM= 5785(MAXA= 1000000) NBOND= 4630(MAXB= 1000000) -> NTHETA= 5355(MAXT= 2000000) NGRP= 1303(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W442" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5785 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.6425 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6433(MAXA= 1000000) NBOND= 5062(MAXB= 1000000) -> NTHETA= 5571(MAXT= 2000000) NGRP= 1519(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6433 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6433 COOR: using atom subset. COOR: translation vector =( 34.897500 35.768500 13.642500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6433 Status of internal molecular topology database: -> NATOM= 5785(MAXA= 1000000) NBOND= 4630(MAXB= 1000000) -> NTHETA= 5355(MAXT= 2000000) NGRP= 1303(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W443" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5785 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 32.4985 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT-info: chain termination due to END keyword. 216 residues were inserted into segid " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6433(MAXA= 1000000) NBOND= 5062(MAXB= 1000000) -> NTHETA= 5571(MAXT= 2000000) NGRP= 1519(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> coor @@$wpdb ASSFIL: file boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6433 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6433 COOR: using atom subset. COOR: translation vector =( 34.897500 35.768500 32.498500 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6433 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6433 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6433 Status of internal molecular topology database: -> NATOM= 5785(MAXA= 1000000) NBOND= 4630(MAXB= 1000000) -> NTHETA= 5355(MAXT= 2000000) NGRP= 1303(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W444" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5785 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5785 atoms have been selected out of 5785 CNSsolve>show min (store1) (segid w*) SELRPN: 3495 atoms have been selected out of 5785 SHOW: minimum of selected elements = 2291.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3495 atoms have been selected out of 5785 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3495 atoms have been selected out of 5785 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3495 atoms have been selected out of 5785 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5785 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5785(MAXA= 1000000) NBOND= 4630(MAXB= 1000000) -> NTHETA= 5355(MAXT= 2000000) NGRP= 1303(MAXGRP= 1000000) -> NPHI= 3549(MAXP= 2000000) NIMPHI= 1144(MAXIMP= 1000000) -> NNB= 1038(MAXNB= 1000000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($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 5785 CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveSymmetry = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec sani ncs end CNSsolve> else CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec sani end CNSsolve> end if CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> if ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($waternam0 = $outwatr+"0"+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_02_waterIni.pdb" (string) CNSsolve> else CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") CNSsolve> end if CNSsolve> write coordinates output = $waternam0 end ASSFIL: file resa_02_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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 3 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 2 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 3 and name N ) (resid 3 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 3 and name C ) (resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 4 and name N ) (resid 4 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 4 and name C ) (resid 5 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 5 and name N ) (resid 5 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 5 and name C ) (resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 6 and name N ) (resid 6 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 6 and name C ) (resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 7 and name N ) (resid 7 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 7 and name C ) (resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 29 and name C ) (resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 30 and name N ) (resid 30 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 30 and name C ) (resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 31 and name N ) (resid 31 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 34 and name C ) (resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 35 and name N ) (resid 35 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 45 and name C ) (resid 46 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 46 and name N ) (resid 46 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 60 and name C ) (resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 61 and name N ) (resid 61 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 61 and name C ) (resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 62 and name N ) (resid 62 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 91 and name C ) (resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 92 and name N ) (resid 92 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 96 and name C ) (resid 97 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 97 and name N ) (resid 97 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 124 and name C ) (resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 125 and name N ) (resid 125 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 125 and name C ) (resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 126 and name N ) (resid 126 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 126 and name C ) (resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 127 and name N ) (resid 127 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 127 and name C ) (resid 128 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 DIHEDRAL> assign (resid 128 and name N ) (resid 128 and name CA ) SELRPN: 1 atoms have been selected out of 5785 SELRPN: 1 atoms have been selected out of 5785 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 5785 SELRPN: 1 atoms have been selected out of 5785 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 $rhomb1 using harmonic potential. Setting coefficients for class RDC1 to 0.000 6.397 0.616 SANI> @@$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 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 4 and name HN ) -11.754 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 6 and name HN ) -8.853 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 7 and name HN ) -3.090 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 8 and name HN ) -4.637 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 10 and name HN ) 2.338 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 11 and name HN ) -3.007 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 12 and name HN ) 10.756 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 13 and name HN ) 10.181 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 14 and name HN ) 6.155 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 17 and name HN ) 7.846 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 18 and name HN ) 8.367 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 20 and name HN ) 14.385 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 26 and name HN ) -6.146 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 30 and name HN ) -8.341 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 31 and name HN ) -3.557 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 32 and name HN ) 0.704 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 33 and name HN ) -0.770 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 34 and name HN ) 12.821 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 35 and name HN ) 11.576 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 36 and name HN ) 7.225 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 37 and name HN ) 14.133 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 38 and name HN ) 11.139 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 42 and name HN ) 8.584 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 43 and name HN ) 5.886 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 44 and name HN ) 11.634 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 45 and name HN ) 10.958 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 47 and name HN ) 6.771 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 48 and name HN ) 9.069 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 53 and name HN ) -3.613 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 54 and name HN ) -9.868 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 55 and name HN ) -8.901 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 56 and name HN ) -8.583 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 57 and name HN ) -2.719 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 58 and name HN ) -2.207 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 59 and name HN ) -2.584 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 60 and name HN ) 9.374 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 61 and name HN ) 12.143 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 62 and name HN ) -1.645 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 63 and name HN ) 0.619 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 67 and name HN ) 7.955 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 68 and name HN ) 12.594 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 70 and name HN ) 4.501 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 71 and name HN ) 14.020 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 72 and name HN ) 10.933 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 73 and name HN ) 2.891 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 76 and name HN ) 4.685 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 79 and name HN ) -8.908 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 81 and name HN ) -3.262 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 82 and name HN ) -6.854 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 83 and name HN ) -1.151 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 84 and name HN ) -3.495 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 85 and name HN ) -3.674 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 86 and name HN ) 3.223 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 89 and name HN ) -1.765 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 91 and name HN ) 10.104 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 92 and name HN ) 5.790 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 94 and name HN ) 7.828 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 95 and name HN ) 10.733 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 98 and name HN ) 9.797 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 99 and name HN ) 6.651 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 102 and name HN ) 4.681 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 105 and name HN ) -4.243 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 106 and name HN ) -5.457 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 108 and name HN ) -1.224 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 109 and name HN ) -1.125 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 110 and name HN ) 7.766 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 111 and name HN ) 12.080 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 112 and name HN ) 12.479 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 114 and name HN ) 8.751 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 119 and name HN ) 11.643 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 120 and name HN ) 10.596 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 121 and name HN ) 8.376 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 122 and name HN ) 10.805 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 123 and name HN ) 9.317 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 124 and name HN ) 8.726 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 125 and name HN ) 10.337 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 126 and name HN ) 11.756 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 900 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 900 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 127 and name HN ) 6.190 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI> if ( $HaveRDC2 = "yes" ) then NEXTCD: condition evaluated as true SANI> class=rdc2 potential=harmonic coeff 0.0 $da2 $rhomb2 using harmonic potential. Setting coefficients for class RDC2 to 0.000 -6.539 0.291 SANI> @@$file2sani ASSFIL: file or36_rdc2.tbl opened. SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 4 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 4 and name HN ) 2.719 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 6 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 6 and name HN ) 1.615 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 7 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 7 and name HN ) 9.168 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 8 and name HN ) 3.954 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 10 and name HN ) 9.690 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 11 and name HN ) -10.087 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 12 and name HN ) -5.651 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 13 and name HN ) 4.498 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 14 and name HN ) 3.621 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 17 and name HN ) 3.805 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 18 and name HN ) -0.834 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 19 and name HN ) -8.311 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 20 and name HN ) -2.179 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 21 and name HN ) -8.421 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 22 and name HN ) -6.524 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 26 and name HN ) -10.150 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 27 and name HN ) -7.666 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 30 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 30 and name HN ) 4.560 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 31 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 31 and name HN ) 9.436 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 32 and name HN ) 5.971 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 33 and name HN ) 10.296 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 34 and name HN ) -2.763 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 35 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 35 and name HN ) -2.464 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 36 and name HN ) -11.782 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 37 and name HN ) -6.001 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 38 and name HN ) -3.482 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 41 and name HN ) -3.602 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 42 and name HN ) -4.442 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 43 and name HN ) -12.249 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 44 and name HN ) -9.137 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 45 and name HN ) -3.386 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 47 and name HN ) -12.227 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 48 and name HN ) 1.840 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 53 and name HN ) 7.347 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 54 and name HN ) -1.495 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 55 and name HN ) 7.592 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 56 and name HN ) 3.146 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 57 and name HN ) 10.029 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 58 and name HN ) 6.245 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 59 and name HN ) 7.297 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 60 and name HN ) 0.190 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 61 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 61 and name HN ) -8.433 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 62 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 62 and name HN ) -13.595 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 63 and name HN ) -11.503 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 67 and name HN ) -12.856 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 68 and name HN ) -7.756 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 70 and name HN ) -13.614 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 71 and name HN ) -8.430 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 72 and name HN ) -5.781 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 73 and name HN ) -8.177 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 76 and name HN ) 0.633 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 78 and name HN ) 0.989 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 79 and name HN ) 7.590 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 81 and name HN ) 8.322 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 82 and name HN ) 1.540 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 83 and name HN ) 6.212 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 84 and name HN ) 1.878 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 85 and name HN ) -0.629 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 86 and name HN ) 4.039 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 87 and name HN ) -2.879 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 89 and name HN ) -7.852 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 91 and name HN ) -5.885 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 92 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 92 and name HN ) -8.060 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 94 and name HN ) -5.043 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 95 and name HN ) -7.429 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 98 and name HN ) -4.778 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 99 and name HN ) -6.601 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 102 and name HN ) 4.176 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 104 and name HN ) 4.812 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 105 and name HN ) 8.048 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 106 and name HN ) 2.189 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 108 and name HN ) 0.836 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 109 and name HN ) -6.605 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 110 and name HN ) -10.673 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 111 and name HN ) -0.055 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 112 and name HN ) -5.135 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 114 and name HN ) -10.031 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 116 and name HN ) -9.336 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 119 and name HN ) -6.362 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 120 and name HN ) -11.846 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 121 and name HN ) -13.762 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 122 and name HN ) -5.881 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 123 and name HN ) -9.774 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 124 and name HN ) -16.184 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 125 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 125 and name HN ) -5.953 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 126 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 126 and name HN ) 0.290 2.500 SELRPN: 1 atoms have been selected out of 5785 SANI>assign ( resid 901 and name OO ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Z ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name X ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 901 and name Y ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 127 and name N ) SELRPN: 1 atoms have been selected out of 5785 SELRPN> ( resid 127 and name HN ) -10.540 2.500 SELRPN: 1 atoms have been selected out of 5785 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 ( $WaterWanted = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3495 atoms have been selected out of 5785 SELRPN: 3495 atoms have been selected out of 5785 SELRPN: 3495 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> end if CNSsolve> CNSsolve> {* reduce improper and angle force constant for some atoms *} CNSsolve> evaluate ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 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 5785 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10485 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10555 exclusions and 5857 interactions(1-4) NBONDS: found 593583 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10137.443 grad(E)=10.077 E(BOND)=2.278 E(ANGL)=5.363 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=780.599 E(ELEC)=-13074.853 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10226.357 grad(E)=8.449 E(BOND)=6.534 E(ANGL)=11.940 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=772.501 E(ELEC)=-13166.502 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-10363.999 grad(E)=7.657 E(BOND)=92.537 E(ANGL)=140.027 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=745.274 E(ELEC)=-13491.007 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10532.563 grad(E)=6.092 E(BOND)=213.167 E(ANGL)=64.835 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=725.100 E(ELEC)=-13684.835 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10612.517 grad(E)=6.656 E(BOND)=458.932 E(ANGL)=15.055 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=701.645 E(ELEC)=-13937.317 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10869.828 grad(E)=6.055 E(BOND)=503.161 E(ANGL)=19.051 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=704.436 E(ELEC)=-14245.645 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11026.443 grad(E)=8.816 E(BOND)=825.044 E(ANGL)=48.439 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=724.627 E(ELEC)=-14773.722 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-11360.470 grad(E)=12.802 E(BOND)=724.790 E(ANGL)=137.699 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=781.577 E(ELEC)=-15153.706 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-11376.513 grad(E)=10.858 E(BOND)=715.753 E(ANGL)=79.705 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=767.203 E(ELEC)=-15088.344 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11815.458 grad(E)=8.369 E(BOND)=622.915 E(ANGL)=56.464 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=801.428 E(ELEC)=-15445.434 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-11826.641 grad(E)=9.370 E(BOND)=632.213 E(ANGL)=91.761 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=813.419 E(ELEC)=-15513.204 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-11992.683 grad(E)=8.736 E(BOND)=315.183 E(ANGL)=85.640 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=804.049 E(ELEC)=-15346.724 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-12027.145 grad(E)=6.069 E(BOND)=378.645 E(ANGL)=35.961 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=805.841 E(ELEC)=-15396.762 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12105.224 grad(E)=5.203 E(BOND)=293.309 E(ANGL)=18.826 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=803.897 E(ELEC)=-15370.426 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12123.922 grad(E)=5.930 E(BOND)=244.937 E(ANGL)=28.876 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=802.852 E(ELEC)=-15349.757 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- NBONDS: found 593704 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12190.191 grad(E)=6.765 E(BOND)=174.381 E(ANGL)=119.596 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=787.393 E(ELEC)=-15420.731 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12194.542 grad(E)=5.971 E(BOND)=184.777 E(ANGL)=88.087 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=790.081 E(ELEC)=-15406.657 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12300.543 grad(E)=5.758 E(BOND)=158.540 E(ANGL)=81.236 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=778.308 E(ELEC)=-15467.797 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-12372.988 grad(E)=7.242 E(BOND)=203.622 E(ANGL)=80.448 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=767.046 E(ELEC)=-15573.273 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12560.973 grad(E)=7.797 E(BOND)=244.339 E(ANGL)=35.695 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=737.085 E(ELEC)=-15727.263 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12561.977 grad(E)=8.209 E(BOND)=250.530 E(ANGL)=42.165 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=735.425 E(ELEC)=-15739.267 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12744.048 grad(E)=6.412 E(BOND)=536.522 E(ANGL)=44.767 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=712.399 E(ELEC)=-16186.906 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-12747.089 grad(E)=6.006 E(BOND)=490.530 E(ANGL)=36.412 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=713.400 E(ELEC)=-16136.602 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-12805.367 grad(E)=5.642 E(BOND)=425.919 E(ANGL)=33.468 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=706.640 E(ELEC)=-16120.565 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12805.403 grad(E)=5.582 E(BOND)=427.127 E(ANGL)=32.463 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=706.788 E(ELEC)=-16120.950 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-12875.002 grad(E)=4.870 E(BOND)=360.922 E(ANGL)=26.907 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=706.359 E(ELEC)=-16118.360 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12908.189 grad(E)=5.541 E(BOND)=310.294 E(ANGL)=39.761 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=707.982 E(ELEC)=-16115.397 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0009 ----------------------- | Etotal =-13006.365 grad(E)=5.498 E(BOND)=160.351 E(ANGL)=53.757 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=726.055 E(ELEC)=-16095.699 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-13009.249 grad(E)=5.814 E(BOND)=142.118 E(ANGL)=60.693 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=730.799 E(ELEC)=-16092.029 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- NBONDS: found 594098 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-13107.423 grad(E)=7.497 E(BOND)=169.915 E(ANGL)=94.818 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=756.926 E(ELEC)=-16278.253 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13110.180 grad(E)=6.779 E(BOND)=160.420 E(ANGL)=79.653 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=752.667 E(ELEC)=-16252.090 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-13244.849 grad(E)=5.758 E(BOND)=239.657 E(ANGL)=53.953 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=769.717 E(ELEC)=-16457.346 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-13276.977 grad(E)=6.239 E(BOND)=360.607 E(ANGL)=53.858 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=789.692 E(ELEC)=-16630.305 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-13256.335 grad(E)=9.820 E(BOND)=336.483 E(ANGL)=104.597 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=786.595 E(ELEC)=-16633.180 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-13334.072 grad(E)=5.263 E(BOND)=331.971 E(ANGL)=28.603 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=787.894 E(ELEC)=-16631.709 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-13377.989 grad(E)=4.782 E(BOND)=337.579 E(ANGL)=26.449 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=788.220 E(ELEC)=-16679.407 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13405.227 grad(E)=5.381 E(BOND)=377.156 E(ANGL)=36.677 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=789.973 E(ELEC)=-16758.203 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-13517.858 grad(E)=5.077 E(BOND)=337.837 E(ANGL)=36.189 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=804.025 E(ELEC)=-16845.078 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0012 ----------------------- | Etotal =-13574.340 grad(E)=6.251 E(BOND)=341.642 E(ANGL)=65.578 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=837.546 E(ELEC)=-16968.276 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- NBONDS: found 594802 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0011 ----------------------- | Etotal =-13468.652 grad(E)=11.254 E(BOND)=389.089 E(ANGL)=154.878 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=919.611 E(ELEC)=-17081.400 | | E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- 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 5785 CNSsolve> do (refx=x) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (refy=y) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (refz=z) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2297 atoms have been selected out of 5785 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17355 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10555 exclusions and 5857 interactions(1-4) NBONDS: found 594522 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13574.340 grad(E)=6.251 E(BOND)=341.642 E(ANGL)=65.578 | | E(DIHE)=980.644 E(IMPR)=1156.656 E(VDW )=837.546 E(ELEC)=-16968.276 | | E(HARM)=0.000 E(CDIH)=0.376 E(NOE )=6.509 E(SANI)=4.984 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13584.126 grad(E)=5.987 E(BOND)=338.364 E(ANGL)=62.194 | | E(DIHE)=980.361 E(IMPR)=1156.301 E(VDW )=835.511 E(ELEC)=-16968.620 | | E(HARM)=0.001 E(CDIH)=0.369 E(NOE )=6.416 E(SANI)=4.977 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-13652.891 grad(E)=4.177 E(BOND)=318.028 E(ANGL)=41.430 | | E(DIHE)=977.822 E(IMPR)=1153.136 E(VDW )=817.465 E(ELEC)=-16971.710 | | E(HARM)=0.087 E(CDIH)=0.329 E(NOE )=5.609 E(SANI)=4.913 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-13690.789 grad(E)=5.061 E(BOND)=318.154 E(ANGL)=42.799 | | E(DIHE)=974.087 E(IMPR)=1148.567 E(VDW )=791.672 E(ELEC)=-16976.239 | | E(HARM)=0.474 E(CDIH)=0.348 E(NOE )=4.522 E(SANI)=4.826 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13816.840 grad(E)=3.723 E(BOND)=304.148 E(ANGL)=44.224 | | E(DIHE)=969.414 E(IMPR)=1138.007 E(VDW )=747.821 E(ELEC)=-17030.033 | | E(HARM)=1.332 E(CDIH)=0.486 E(NOE )=3.002 E(SANI)=4.757 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13910.441 grad(E)=4.934 E(BOND)=373.516 E(ANGL)=79.929 | | E(DIHE)=960.848 E(IMPR)=1120.400 E(VDW )=673.488 E(ELEC)=-17131.047 | | E(HARM)=5.092 E(CDIH)=1.478 E(NOE )=1.146 E(SANI)=4.708 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-13981.606 grad(E)=10.351 E(BOND)=514.814 E(ANGL)=227.964 | | E(DIHE)=947.392 E(IMPR)=1094.828 E(VDW )=558.985 E(ELEC)=-17352.279 | | E(HARM)=19.043 E(CDIH)=2.571 E(NOE )=0.388 E(SANI)=4.689 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0004 ----------------------- | Etotal =-14036.508 grad(E)=5.927 E(BOND)=401.835 E(ANGL)=150.722 | | E(DIHE)=952.563 E(IMPR)=1103.828 E(VDW )=600.283 E(ELEC)=-17264.683 | | E(HARM)=12.116 E(CDIH)=1.687 E(NOE )=0.621 E(SANI)=4.520 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-14187.559 grad(E)=4.395 E(BOND)=363.056 E(ANGL)=217.870 | | E(DIHE)=941.444 E(IMPR)=1089.413 E(VDW )=534.503 E(ELEC)=-17365.404 | | E(HARM)=24.550 E(CDIH)=1.508 E(NOE )=0.440 E(SANI)=5.061 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-14193.514 grad(E)=5.251 E(BOND)=370.207 E(ANGL)=244.163 | | E(DIHE)=938.883 E(IMPR)=1086.490 E(VDW )=520.758 E(ELEC)=-17389.689 | | E(HARM)=28.367 E(CDIH)=1.585 E(NOE )=0.408 E(SANI)=5.314 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-14273.313 grad(E)=7.027 E(BOND)=358.457 E(ANGL)=355.574 | | E(DIHE)=927.598 E(IMPR)=1077.981 E(VDW )=461.001 E(ELEC)=-17508.529 | | E(HARM)=47.504 E(CDIH)=0.956 E(NOE )=0.297 E(SANI)=5.848 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-14284.320 grad(E)=5.059 E(BOND)=345.289 E(ANGL)=314.187 | | E(DIHE)=930.442 E(IMPR)=1079.873 E(VDW )=475.142 E(ELEC)=-17477.917 | | E(HARM)=41.985 E(CDIH)=1.030 E(NOE )=0.320 E(SANI)=5.330 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-14367.762 grad(E)=3.868 E(BOND)=345.344 E(ANGL)=371.667 | | E(DIHE)=923.812 E(IMPR)=1077.277 E(VDW )=431.727 E(ELEC)=-17581.537 | | E(HARM)=57.417 E(CDIH)=0.528 E(NOE )=0.325 E(SANI)=5.678 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14367.769 grad(E)=3.832 E(BOND)=344.881 E(ANGL)=370.904 | | E(DIHE)=923.871 E(IMPR)=1077.293 E(VDW )=432.093 E(ELEC)=-17580.600 | | E(HARM)=57.263 E(CDIH)=0.531 E(NOE )=0.324 E(SANI)=5.670 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-14426.865 grad(E)=2.814 E(BOND)=338.023 E(ANGL)=377.163 | | E(DIHE)=921.110 E(IMPR)=1078.868 E(VDW )=409.462 E(ELEC)=-17625.312 | | E(HARM)=67.292 E(CDIH)=0.249 E(NOE )=0.509 E(SANI)=5.771 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-14430.469 grad(E)=3.484 E(BOND)=347.217 E(ANGL)=381.860 | | E(DIHE)=920.237 E(IMPR)=1079.491 E(VDW )=402.763 E(ELEC)=-17639.401 | | E(HARM)=70.748 E(CDIH)=0.196 E(NOE )=0.578 E(SANI)=5.842 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-14502.152 grad(E)=3.257 E(BOND)=340.496 E(ANGL)=371.773 | | E(DIHE)=916.128 E(IMPR)=1085.424 E(VDW )=379.490 E(ELEC)=-17686.507 | | E(HARM)=83.889 E(CDIH)=0.211 E(NOE )=0.903 E(SANI)=6.041 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-14515.528 grad(E)=4.837 E(BOND)=358.786 E(ANGL)=372.726 | | E(DIHE)=913.447 E(IMPR)=1089.742 E(VDW )=365.795 E(ELEC)=-17717.447 | | E(HARM)=93.678 E(CDIH)=0.358 E(NOE )=1.182 E(SANI)=6.206 | ------------------------------------------------------------------------------- NBONDS: found 594666 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-14628.889 grad(E)=3.399 E(BOND)=349.197 E(ANGL)=380.201 | | E(DIHE)=906.706 E(IMPR)=1105.046 E(VDW )=332.736 E(ELEC)=-17834.067 | | E(HARM)=122.429 E(CDIH)=0.752 E(NOE )=1.423 E(SANI)=6.687 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =-14642.444 grad(E)=4.383 E(BOND)=367.371 E(ANGL)=396.623 | | E(DIHE)=903.613 E(IMPR)=1113.257 E(VDW )=319.294 E(ELEC)=-17891.063 | | E(HARM)=138.738 E(CDIH)=1.120 E(NOE )=1.566 E(SANI)=7.038 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-14660.001 grad(E)=7.054 E(BOND)=400.065 E(ANGL)=420.338 | | E(DIHE)=897.195 E(IMPR)=1132.727 E(VDW )=297.216 E(ELEC)=-18000.912 | | E(HARM)=183.495 E(CDIH)=0.242 E(NOE )=1.592 E(SANI)=8.042 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0003 ----------------------- | Etotal =-14696.944 grad(E)=3.524 E(BOND)=358.108 E(ANGL)=395.134 | | E(DIHE)=899.928 E(IMPR)=1123.651 E(VDW )=306.038 E(ELEC)=-17951.114 | | E(HARM)=162.013 E(CDIH)=0.467 E(NOE )=1.566 E(SANI)=7.264 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-14736.218 grad(E)=3.315 E(BOND)=356.492 E(ANGL)=384.540 | | E(DIHE)=896.809 E(IMPR)=1128.558 E(VDW )=299.052 E(ELEC)=-17988.531 | | E(HARM)=177.627 E(CDIH)=0.223 E(NOE )=1.405 E(SANI)=7.608 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-14737.360 grad(E)=3.848 E(BOND)=359.890 E(ANGL)=384.961 | | E(DIHE)=896.202 E(IMPR)=1129.602 E(VDW )=297.792 E(ELEC)=-17996.084 | | E(HARM)=180.936 E(CDIH)=0.207 E(NOE )=1.376 E(SANI)=7.757 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-14793.566 grad(E)=2.982 E(BOND)=363.183 E(ANGL)=378.968 | | E(DIHE)=891.600 E(IMPR)=1135.186 E(VDW )=290.598 E(ELEC)=-18064.212 | | E(HARM)=202.053 E(CDIH)=0.238 E(NOE )=1.014 E(SANI)=7.806 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-14803.344 grad(E)=3.954 E(BOND)=379.919 E(ANGL)=382.775 | | E(DIHE)=888.919 E(IMPR)=1139.358 E(VDW )=287.259 E(ELEC)=-18107.138 | | E(HARM)=216.431 E(CDIH)=0.321 E(NOE )=0.838 E(SANI)=7.973 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-14866.792 grad(E)=3.621 E(BOND)=386.901 E(ANGL)=390.582 | | E(DIHE)=882.622 E(IMPR)=1148.942 E(VDW )=286.436 E(ELEC)=-18227.847 | | E(HARM)=256.309 E(CDIH)=0.357 E(NOE )=0.377 E(SANI)=8.530 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14866.913 grad(E)=3.492 E(BOND)=384.926 E(ANGL)=389.530 | | E(DIHE)=882.863 E(IMPR)=1148.485 E(VDW )=286.311 E(ELEC)=-18222.789 | | E(HARM)=254.521 E(CDIH)=0.349 E(NOE )=0.389 E(SANI)=8.501 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-14913.126 grad(E)=3.258 E(BOND)=368.508 E(ANGL)=388.656 | | E(DIHE)=878.047 E(IMPR)=1149.473 E(VDW )=286.792 E(ELEC)=-18277.106 | | E(HARM)=283.122 E(CDIH)=0.350 E(NOE )=0.245 E(SANI)=8.787 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14913.168 grad(E)=3.176 E(BOND)=368.011 E(ANGL)=388.400 | | E(DIHE)=878.181 E(IMPR)=1149.434 E(VDW )=286.708 E(ELEC)=-18275.515 | | E(HARM)=282.242 E(CDIH)=0.347 E(NOE )=0.248 E(SANI)=8.777 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-14956.424 grad(E)=2.760 E(BOND)=363.863 E(ANGL)=400.607 | | E(DIHE)=873.896 E(IMPR)=1145.327 E(VDW )=286.174 E(ELEC)=-18340.762 | | E(HARM)=304.753 E(CDIH)=0.301 E(NOE )=0.273 E(SANI)=9.145 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-14957.265 grad(E)=3.104 E(BOND)=367.529 E(ANGL)=403.739 | | E(DIHE)=873.236 E(IMPR)=1144.735 E(VDW )=286.351 E(ELEC)=-18351.234 | | E(HARM)=308.558 E(CDIH)=0.323 E(NOE )=0.283 E(SANI)=9.214 | ------------------------------------------------------------------------------- NBONDS: found 594963 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-14999.682 grad(E)=3.625 E(BOND)=371.268 E(ANGL)=417.795 | | E(DIHE)=869.895 E(IMPR)=1137.270 E(VDW )=288.387 E(ELEC)=-18428.417 | | E(HARM)=334.050 E(CDIH)=0.115 E(NOE )=0.360 E(SANI)=9.595 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14999.724 grad(E)=3.518 E(BOND)=370.350 E(ANGL)=416.947 | | E(DIHE)=869.994 E(IMPR)=1137.474 E(VDW )=288.281 E(ELEC)=-18426.041 | | E(HARM)=333.223 E(CDIH)=0.118 E(NOE )=0.358 E(SANI)=9.573 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-15046.288 grad(E)=3.378 E(BOND)=363.127 E(ANGL)=415.032 | | E(DIHE)=866.606 E(IMPR)=1130.576 E(VDW )=290.380 E(ELEC)=-18480.966 | | E(HARM)=358.172 E(CDIH)=0.115 E(NOE )=0.481 E(SANI)=10.189 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15046.734 grad(E)=3.715 E(BOND)=364.618 E(ANGL)=416.619 | | E(DIHE)=866.252 E(IMPR)=1129.954 E(VDW )=290.790 E(ELEC)=-18486.926 | | E(HARM)=361.042 E(CDIH)=0.119 E(NOE )=0.498 E(SANI)=10.299 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-15095.972 grad(E)=3.044 E(BOND)=355.127 E(ANGL)=414.306 | | E(DIHE)=862.043 E(IMPR)=1125.057 E(VDW )=294.948 E(ELEC)=-18549.366 | | E(HARM)=390.199 E(CDIH)=0.142 E(NOE )=0.751 E(SANI)=10.821 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15096.083 grad(E)=3.190 E(BOND)=355.853 E(ANGL)=415.055 | | E(DIHE)=861.841 E(IMPR)=1124.866 E(VDW )=295.267 E(ELEC)=-18552.491 | | E(HARM)=391.747 E(CDIH)=0.144 E(NOE )=0.767 E(SANI)=10.868 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-15137.540 grad(E)=2.383 E(BOND)=357.529 E(ANGL)=412.762 | | E(DIHE)=859.396 E(IMPR)=1123.588 E(VDW )=302.048 E(ELEC)=-18619.647 | | E(HARM)=414.288 E(CDIH)=0.081 E(NOE )=0.988 E(SANI)=11.425 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15138.157 grad(E)=2.677 E(BOND)=361.219 E(ANGL)=413.646 | | E(DIHE)=859.074 E(IMPR)=1123.459 E(VDW )=303.192 E(ELEC)=-18628.957 | | E(HARM)=417.587 E(CDIH)=0.085 E(NOE )=1.024 E(SANI)=11.514 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (refy=y) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (refz=z) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17355 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15555.744 grad(E)=2.679 E(BOND)=361.219 E(ANGL)=413.646 | | E(DIHE)=859.074 E(IMPR)=1123.459 E(VDW )=303.192 E(ELEC)=-18628.957 | | E(HARM)=0.000 E(CDIH)=0.085 E(NOE )=1.024 E(SANI)=11.514 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15564.544 grad(E)=2.103 E(BOND)=355.188 E(ANGL)=409.165 | | E(DIHE)=859.001 E(IMPR)=1123.797 E(VDW )=302.859 E(ELEC)=-18627.144 | | E(HARM)=0.005 E(CDIH)=0.087 E(NOE )=0.990 E(SANI)=11.508 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15576.573 grad(E)=2.197 E(BOND)=348.922 E(ANGL)=397.683 | | E(DIHE)=858.783 E(IMPR)=1124.962 E(VDW )=301.892 E(ELEC)=-18621.406 | | E(HARM)=0.092 E(CDIH)=0.101 E(NOE )=0.886 E(SANI)=11.513 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15596.393 grad(E)=1.728 E(BOND)=350.458 E(ANGL)=383.574 | | E(DIHE)=858.363 E(IMPR)=1127.758 E(VDW )=300.991 E(ELEC)=-18630.121 | | E(HARM)=0.258 E(CDIH)=0.097 E(NOE )=0.738 E(SANI)=11.490 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15600.486 grad(E)=2.506 E(BOND)=357.821 E(ANGL)=376.553 | | E(DIHE)=858.095 E(IMPR)=1130.037 E(VDW )=300.512 E(ELEC)=-18636.271 | | E(HARM)=0.476 E(CDIH)=0.110 E(NOE )=0.645 E(SANI)=11.537 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-15625.415 grad(E)=2.588 E(BOND)=370.280 E(ANGL)=360.908 | | E(DIHE)=857.107 E(IMPR)=1138.262 E(VDW )=300.872 E(ELEC)=-18666.340 | | E(HARM)=1.364 E(CDIH)=0.210 E(NOE )=0.483 E(SANI)=11.440 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15625.459 grad(E)=2.700 E(BOND)=371.294 E(ANGL)=360.713 | | E(DIHE)=857.068 E(IMPR)=1138.669 E(VDW )=300.910 E(ELEC)=-18667.670 | | E(HARM)=1.418 E(CDIH)=0.218 E(NOE )=0.477 E(SANI)=11.446 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-15652.334 grad(E)=2.295 E(BOND)=370.423 E(ANGL)=345.334 | | E(DIHE)=856.034 E(IMPR)=1148.801 E(VDW )=303.794 E(ELEC)=-18691.921 | | E(HARM)=3.035 E(CDIH)=0.365 E(NOE )=0.380 E(SANI)=11.423 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15652.492 grad(E)=2.474 E(BOND)=371.509 E(ANGL)=344.790 | | E(DIHE)=855.957 E(IMPR)=1149.700 E(VDW )=304.086 E(ELEC)=-18693.928 | | E(HARM)=3.206 E(CDIH)=0.381 E(NOE )=0.373 E(SANI)=11.436 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-15681.558 grad(E)=1.933 E(BOND)=357.996 E(ANGL)=336.396 | | E(DIHE)=855.132 E(IMPR)=1157.137 E(VDW )=309.764 E(ELEC)=-18715.396 | | E(HARM)=5.385 E(CDIH)=0.332 E(NOE )=0.332 E(SANI)=11.364 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-15684.058 grad(E)=2.509 E(BOND)=358.537 E(ANGL)=335.499 | | E(DIHE)=854.839 E(IMPR)=1160.159 E(VDW )=312.265 E(ELEC)=-18723.810 | | E(HARM)=6.462 E(CDIH)=0.323 E(NOE )=0.318 E(SANI)=11.351 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-15716.389 grad(E)=2.550 E(BOND)=366.603 E(ANGL)=342.752 | | E(DIHE)=852.938 E(IMPR)=1165.139 E(VDW )=322.813 E(ELEC)=-18789.688 | | E(HARM)=11.214 E(CDIH)=0.107 E(NOE )=0.401 E(SANI)=11.331 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-15716.408 grad(E)=2.612 E(BOND)=367.340 E(ANGL)=343.117 | | E(DIHE)=852.893 E(IMPR)=1165.272 E(VDW )=323.098 E(ELEC)=-18791.322 | | E(HARM)=11.355 E(CDIH)=0.106 E(NOE )=0.403 E(SANI)=11.331 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-15756.995 grad(E)=2.217 E(BOND)=361.512 E(ANGL)=341.077 | | E(DIHE)=850.180 E(IMPR)=1165.592 E(VDW )=333.043 E(ELEC)=-18838.636 | | E(HARM)=18.169 E(CDIH)=0.103 E(NOE )=0.673 E(SANI)=11.292 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-15759.856 grad(E)=2.848 E(BOND)=367.366 E(ANGL)=342.222 | | E(DIHE)=849.294 E(IMPR)=1166.160 E(VDW )=336.919 E(ELEC)=-18855.067 | | E(HARM)=21.042 E(CDIH)=0.122 E(NOE )=0.802 E(SANI)=11.284 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-15802.899 grad(E)=2.886 E(BOND)=361.995 E(ANGL)=334.529 | | E(DIHE)=845.573 E(IMPR)=1165.680 E(VDW )=352.622 E(ELEC)=-18910.494 | | E(HARM)=34.675 E(CDIH)=0.099 E(NOE )=1.104 E(SANI)=11.318 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15802.903 grad(E)=2.859 E(BOND)=361.774 E(ANGL)=334.521 | | E(DIHE)=845.605 E(IMPR)=1165.666 E(VDW )=352.460 E(ELEC)=-18909.973 | | E(HARM)=34.527 E(CDIH)=0.098 E(NOE )=1.101 E(SANI)=11.317 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-15837.996 grad(E)=3.363 E(BOND)=382.363 E(ANGL)=340.623 | | E(DIHE)=841.482 E(IMPR)=1162.171 E(VDW )=368.426 E(ELEC)=-18997.616 | | E(HARM)=51.857 E(CDIH)=0.090 E(NOE )=1.213 E(SANI)=11.395 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-15839.283 grad(E)=2.796 E(BOND)=374.712 E(ANGL)=337.829 | | E(DIHE)=842.093 E(IMPR)=1162.622 E(VDW )=365.706 E(ELEC)=-18983.696 | | E(HARM)=48.818 E(CDIH)=0.076 E(NOE )=1.192 E(SANI)=11.366 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-15877.110 grad(E)=3.113 E(BOND)=375.883 E(ANGL)=331.982 | | E(DIHE)=839.196 E(IMPR)=1155.014 E(VDW )=379.300 E(ELEC)=-19036.261 | | E(HARM)=64.806 E(CDIH)=0.159 E(NOE )=1.263 E(SANI)=11.548 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15877.402 grad(E)=3.399 E(BOND)=377.831 E(ANGL)=332.633 | | E(DIHE)=838.940 E(IMPR)=1154.309 E(VDW )=380.694 E(ELEC)=-19041.334 | | E(HARM)=66.495 E(CDIH)=0.171 E(NOE )=1.272 E(SANI)=11.587 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-15914.727 grad(E)=2.875 E(BOND)=375.195 E(ANGL)=322.202 | | E(DIHE)=836.310 E(IMPR)=1143.912 E(VDW )=398.009 E(ELEC)=-19090.089 | | E(HARM)=86.750 E(CDIH)=0.170 E(NOE )=1.168 E(SANI)=11.647 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15914.742 grad(E)=2.818 E(BOND)=374.866 E(ANGL)=322.104 | | E(DIHE)=836.358 E(IMPR)=1144.107 E(VDW )=397.646 E(ELEC)=-19089.117 | | E(HARM)=86.314 E(CDIH)=0.169 E(NOE )=1.170 E(SANI)=11.640 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-15946.143 grad(E)=2.076 E(BOND)=371.756 E(ANGL)=320.546 | | E(DIHE)=834.252 E(IMPR)=1137.128 E(VDW )=410.409 E(ELEC)=-19133.957 | | E(HARM)=101.089 E(CDIH)=0.074 E(NOE )=0.840 E(SANI)=11.719 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-15947.795 grad(E)=2.549 E(BOND)=375.813 E(ANGL)=321.813 | | E(DIHE)=833.669 E(IMPR)=1135.338 E(VDW )=414.266 E(ELEC)=-19146.925 | | E(HARM)=105.648 E(CDIH)=0.056 E(NOE )=0.763 E(SANI)=11.762 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-15979.611 grad(E)=2.122 E(BOND)=372.437 E(ANGL)=327.297 | | E(DIHE)=830.945 E(IMPR)=1130.191 E(VDW )=428.780 E(ELEC)=-19204.399 | | E(HARM)=122.726 E(CDIH)=0.052 E(NOE )=0.536 E(SANI)=11.824 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-15980.648 grad(E)=2.522 E(BOND)=375.765 E(ANGL)=329.647 | | E(DIHE)=830.372 E(IMPR)=1129.292 E(VDW )=432.071 E(ELEC)=-19216.858 | | E(HARM)=126.666 E(CDIH)=0.059 E(NOE )=0.496 E(SANI)=11.842 | ------------------------------------------------------------------------------- NBONDS: found 595808 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-16012.486 grad(E)=2.505 E(BOND)=365.030 E(ANGL)=326.132 | | E(DIHE)=827.263 E(IMPR)=1126.149 E(VDW )=448.446 E(ELEC)=-19266.702 | | E(HARM)=148.618 E(CDIH)=0.082 E(NOE )=0.479 E(SANI)=12.016 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-16012.490 grad(E)=2.478 E(BOND)=364.918 E(ANGL)=326.085 | | E(DIHE)=827.295 E(IMPR)=1126.175 E(VDW )=448.262 E(ELEC)=-19266.170 | | E(HARM)=148.371 E(CDIH)=0.081 E(NOE )=0.479 E(SANI)=12.013 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16037.791 grad(E)=3.219 E(BOND)=372.033 E(ANGL)=328.013 | | E(DIHE)=824.557 E(IMPR)=1125.061 E(VDW )=458.947 E(ELEC)=-19329.160 | | E(HARM)=170.041 E(CDIH)=0.099 E(NOE )=0.451 E(SANI)=12.166 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-16038.622 grad(E)=2.707 E(BOND)=368.088 E(ANGL)=326.266 | | E(DIHE)=824.941 E(IMPR)=1125.200 E(VDW )=457.217 E(ELEC)=-19319.594 | | E(HARM)=166.603 E(CDIH)=0.088 E(NOE )=0.450 E(SANI)=12.119 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-16065.903 grad(E)=2.529 E(BOND)=378.409 E(ANGL)=322.583 | | E(DIHE)=822.498 E(IMPR)=1125.336 E(VDW )=462.605 E(ELEC)=-19375.509 | | E(HARM)=185.118 E(CDIH)=0.163 E(NOE )=0.422 E(SANI)=12.472 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16065.956 grad(E)=2.642 E(BOND)=379.512 E(ANGL)=322.891 | | E(DIHE)=822.395 E(IMPR)=1125.356 E(VDW )=462.883 E(ELEC)=-19378.100 | | E(HARM)=186.015 E(CDIH)=0.168 E(NOE )=0.422 E(SANI)=12.501 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-16095.592 grad(E)=2.412 E(BOND)=380.209 E(ANGL)=306.189 | | E(DIHE)=820.083 E(IMPR)=1128.455 E(VDW )=465.719 E(ELEC)=-19415.042 | | E(HARM)=205.550 E(CDIH)=0.152 E(NOE )=0.429 E(SANI)=12.662 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-16096.173 grad(E)=2.766 E(BOND)=382.959 E(ANGL)=304.648 | | E(DIHE)=819.745 E(IMPR)=1129.056 E(VDW )=466.289 E(ELEC)=-19421.026 | | E(HARM)=208.866 E(CDIH)=0.154 E(NOE )=0.433 E(SANI)=12.704 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-16136.201 grad(E)=1.918 E(BOND)=372.351 E(ANGL)=289.474 | | E(DIHE)=818.051 E(IMPR)=1136.557 E(VDW )=469.108 E(ELEC)=-19468.092 | | E(HARM)=232.588 E(CDIH)=0.131 E(NOE )=0.518 E(SANI)=13.113 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16140.832 grad(E)=2.498 E(BOND)=376.436 E(ANGL)=285.321 | | E(DIHE)=817.364 E(IMPR)=1140.762 E(VDW )=471.072 E(ELEC)=-19490.629 | | E(HARM)=244.746 E(CDIH)=0.183 E(NOE )=0.585 E(SANI)=13.327 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-16160.743 grad(E)=3.319 E(BOND)=386.704 E(ANGL)=281.906 | | E(DIHE)=815.029 E(IMPR)=1153.010 E(VDW )=474.669 E(ELEC)=-19562.374 | | E(HARM)=275.660 E(CDIH)=0.174 E(NOE )=0.788 E(SANI)=13.690 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-16165.850 grad(E)=2.157 E(BOND)=375.424 E(ANGL)=280.554 | | E(DIHE)=815.723 E(IMPR)=1149.086 E(VDW )=473.245 E(ELEC)=-19539.985 | | E(HARM)=265.659 E(CDIH)=0.165 E(NOE )=0.713 E(SANI)=13.568 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-16188.563 grad(E)=1.833 E(BOND)=373.716 E(ANGL)=277.395 | | E(DIHE)=813.179 E(IMPR)=1154.562 E(VDW )=469.126 E(ELEC)=-19572.330 | | E(HARM)=281.045 E(CDIH)=0.079 E(NOE )=0.786 E(SANI)=13.878 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (refy=y) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (refz=z) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> CNSsolve> do (mass = 100) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (fbeta = 0) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5785 atoms have been selected out of 5785 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 = $kharm) (not name h* ) SELRPN: 2297 atoms have been selected out of 5785 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07414 0.97060 2.78650 velocity [A/ps] : 0.01744 0.01488 0.00308 ang. mom. [amu A/ps] : 132102.18686 -85042.10123 -12003.38042 kin. ener. [Kcal/mol] : 0.36979 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07414 0.97060 2.78650 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)=-14742.290 E(kin)=1727.318 temperature=100.170 | | Etotal =-16469.608 grad(E)=1.900 E(BOND)=373.716 E(ANGL)=277.395 | | E(DIHE)=813.179 E(IMPR)=1154.562 E(VDW )=469.126 E(ELEC)=-19572.330 | | E(HARM)=0.000 E(CDIH)=0.079 E(NOE )=0.786 E(SANI)=13.878 | ------------------------------------------------------------------------------- NBONDS: found 597210 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13406.784 E(kin)=1602.307 temperature=92.920 | | Etotal =-15009.091 grad(E)=14.921 E(BOND)=704.353 E(ANGL)=685.759 | | E(DIHE)=801.139 E(IMPR)=1178.799 E(VDW )=438.160 E(ELEC)=-19412.994 | | E(HARM)=575.136 E(CDIH)=0.177 E(NOE )=1.408 E(SANI)=18.972 | ------------------------------------------------------------------------------- NBONDS: found 597458 intra-atom interactions NBONDS: found 597258 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-13426.438 E(kin)=1767.514 temperature=102.501 | | Etotal =-15193.953 grad(E)=14.806 E(BOND)=729.712 E(ANGL)=667.448 | | E(DIHE)=785.137 E(IMPR)=1172.328 E(VDW )=565.727 E(ELEC)=-19646.344 | | E(HARM)=512.792 E(CDIH)=0.895 E(NOE )=2.331 E(SANI)=16.021 | ------------------------------------------------------------------------------- NBONDS: found 597018 intra-atom interactions NBONDS: found 596598 intra-atom interactions NBONDS: found 596737 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-13485.082 E(kin)=1879.893 temperature=109.018 | | Etotal =-15364.975 grad(E)=12.190 E(BOND)=645.029 E(ANGL)=588.666 | | E(DIHE)=795.629 E(IMPR)=1160.185 E(VDW )=434.879 E(ELEC)=-19511.297 | | E(HARM)=504.812 E(CDIH)=0.320 E(NOE )=2.268 E(SANI)=14.534 | ------------------------------------------------------------------------------- NBONDS: found 596941 intra-atom interactions NBONDS: found 596981 intra-atom interactions NBONDS: found 597038 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-13558.125 E(kin)=1744.858 temperature=101.187 | | Etotal =-15302.983 grad(E)=13.819 E(BOND)=731.874 E(ANGL)=626.628 | | E(DIHE)=800.155 E(IMPR)=1165.983 E(VDW )=487.966 E(ELEC)=-19647.447 | | E(HARM)=513.471 E(CDIH)=0.782 E(NOE )=1.496 E(SANI)=16.111 | ------------------------------------------------------------------------------- NBONDS: found 597077 intra-atom interactions NBONDS: found 596955 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-13570.397 E(kin)=1680.722 temperature=97.468 | | Etotal =-15251.119 grad(E)=14.089 E(BOND)=738.502 E(ANGL)=647.013 | | E(DIHE)=795.259 E(IMPR)=1162.753 E(VDW )=482.086 E(ELEC)=-19624.630 | | E(HARM)=529.911 E(CDIH)=1.077 E(NOE )=1.034 E(SANI)=15.876 | ------------------------------------------------------------------------------- NBONDS: found 596964 intra-atom interactions NBONDS: found 596713 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-13578.175 E(kin)=1792.522 temperature=103.951 | | Etotal =-15370.697 grad(E)=13.463 E(BOND)=638.180 E(ANGL)=624.053 | | E(DIHE)=788.049 E(IMPR)=1161.885 E(VDW )=473.573 E(ELEC)=-19592.796 | | E(HARM)=519.334 E(CDIH)=0.333 E(NOE )=2.365 E(SANI)=14.327 | ------------------------------------------------------------------------------- NBONDS: found 596687 intra-atom interactions NBONDS: found 596788 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-13561.216 E(kin)=1759.046 temperature=102.010 | | Etotal =-15320.261 grad(E)=13.395 E(BOND)=676.043 E(ANGL)=616.559 | | E(DIHE)=787.414 E(IMPR)=1161.879 E(VDW )=488.338 E(ELEC)=-19603.270 | | E(HARM)=536.635 E(CDIH)=0.309 E(NOE )=0.905 E(SANI)=14.928 | ------------------------------------------------------------------------------- NBONDS: found 596739 intra-atom interactions NBONDS: found 596832 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-13571.672 E(kin)=1708.865 temperature=99.100 | | Etotal =-15280.537 grad(E)=13.777 E(BOND)=701.225 E(ANGL)=643.487 | | E(DIHE)=786.493 E(IMPR)=1171.232 E(VDW )=492.809 E(ELEC)=-19638.327 | | E(HARM)=545.531 E(CDIH)=0.047 E(NOE )=1.657 E(SANI)=15.309 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07711 0.97145 2.78809 velocity [A/ps] : -0.00166 -0.02322 -0.00941 ang. mom. [amu A/ps] :-127493.07273-181515.26897 166648.53595 kin. ener. [Kcal/mol] : 0.43565 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 $CRITICAL set to 0.991000 (real) CNSsolve> if ($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: 5785 atoms have been selected out of 5785 CNSsolve> do (refy=y) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (refz=z) (all) SELRPN: 5785 atoms have been selected out of 5785 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 = $kharm) (not name h* ) SELRPN: 2297 atoms have been selected out of 5785 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07711 0.97145 2.78809 velocity [A/ps] : 0.01066 0.01324 0.02145 ang. mom. [amu A/ps] : 21494.16811 167931.54742 247273.75664 kin. ener. [Kcal/mol] : 0.51777 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07711 0.97145 2.78809 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)=-12475.986 E(kin)=3350.082 temperature=194.277 | | Etotal =-15826.068 grad(E)=13.508 E(BOND)=701.225 E(ANGL)=643.487 | | E(DIHE)=786.493 E(IMPR)=1171.232 E(VDW )=492.809 E(ELEC)=-19638.327 | | E(HARM)=0.000 E(CDIH)=0.047 E(NOE )=1.657 E(SANI)=15.309 | ------------------------------------------------------------------------------- NBONDS: found 597077 intra-atom interactions NBONDS: found 597482 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10411.175 E(kin)=3298.939 temperature=191.311 | | Etotal =-13710.114 grad(E)=22.886 E(BOND)=1190.471 E(ANGL)=1098.049 | | E(DIHE)=779.755 E(IMPR)=1180.928 E(VDW )=445.106 E(ELEC)=-19416.201 | | E(HARM)=991.312 E(CDIH)=1.532 E(NOE )=1.581 E(SANI)=17.353 | ------------------------------------------------------------------------------- NBONDS: found 597650 intra-atom interactions NBONDS: found 598071 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-10263.699 E(kin)=3540.653 temperature=205.328 | | Etotal =-13804.352 grad(E)=22.079 E(BOND)=1256.843 E(ANGL)=1062.966 | | E(DIHE)=777.871 E(IMPR)=1184.510 E(VDW )=591.905 E(ELEC)=-19570.849 | | E(HARM)=871.673 E(CDIH)=0.155 E(NOE )=3.140 E(SANI)=17.432 | ------------------------------------------------------------------------------- NBONDS: found 597766 intra-atom interactions NBONDS: found 597480 intra-atom interactions NBONDS: found 597504 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-10241.175 E(kin)=3606.676 temperature=209.157 | | Etotal =-13847.851 grad(E)=21.053 E(BOND)=1206.638 E(ANGL)=999.559 | | E(DIHE)=783.761 E(IMPR)=1173.729 E(VDW )=483.889 E(ELEC)=-19430.789 | | E(HARM)=913.317 E(CDIH)=1.055 E(NOE )=2.744 E(SANI)=18.248 | ------------------------------------------------------------------------------- NBONDS: found 597334 intra-atom interactions NBONDS: found 597543 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-10240.405 E(kin)=3423.020 temperature=198.507 | | Etotal =-13663.425 grad(E)=22.493 E(BOND)=1280.216 E(ANGL)=1074.169 | | E(DIHE)=797.249 E(IMPR)=1178.374 E(VDW )=550.789 E(ELEC)=-19483.217 | | E(HARM)=917.542 E(CDIH)=0.771 E(NOE )=2.215 E(SANI)=18.467 | ------------------------------------------------------------------------------- NBONDS: found 597858 intra-atom interactions NBONDS: found 598005 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-10234.469 E(kin)=3456.561 temperature=200.452 | | Etotal =-13691.030 grad(E)=22.309 E(BOND)=1280.176 E(ANGL)=1053.346 | | E(DIHE)=796.081 E(IMPR)=1181.160 E(VDW )=513.406 E(ELEC)=-19432.101 | | E(HARM)=895.338 E(CDIH)=2.155 E(NOE )=2.329 E(SANI)=17.080 | ------------------------------------------------------------------------------- NBONDS: found 597833 intra-atom interactions NBONDS: found 597588 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-10263.164 E(kin)=3513.130 temperature=203.732 | | Etotal =-13776.295 grad(E)=22.049 E(BOND)=1216.128 E(ANGL)=1035.443 | | E(DIHE)=780.435 E(IMPR)=1192.702 E(VDW )=568.542 E(ELEC)=-19536.529 | | E(HARM)=944.549 E(CDIH)=0.281 E(NOE )=3.651 E(SANI)=18.505 | ------------------------------------------------------------------------------- NBONDS: found 597618 intra-atom interactions NBONDS: found 597675 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-10315.362 E(kin)=3466.372 temperature=201.021 | | Etotal =-13781.734 grad(E)=22.058 E(BOND)=1224.926 E(ANGL)=1054.248 | | E(DIHE)=776.312 E(IMPR)=1187.191 E(VDW )=515.779 E(ELEC)=-19467.312 | | E(HARM)=905.463 E(CDIH)=0.252 E(NOE )=3.372 E(SANI)=18.035 | ------------------------------------------------------------------------------- NBONDS: found 597625 intra-atom interactions NBONDS: found 597361 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-10328.484 E(kin)=3554.080 temperature=206.107 | | Etotal =-13882.563 grad(E)=21.373 E(BOND)=1205.464 E(ANGL)=964.797 | | E(DIHE)=788.621 E(IMPR)=1189.359 E(VDW )=533.365 E(ELEC)=-19432.594 | | E(HARM)=848.891 E(CDIH)=0.854 E(NOE )=1.396 E(SANI)=17.285 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07686 0.97146 2.78893 velocity [A/ps] : -0.01863 0.04164 0.02171 ang. mom. [amu A/ps] : 133545.96985 -60302.74423 -74757.04021 kin. ener. [Kcal/mol] : 1.76460 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 $CRITICAL set to 1.03054 (real) CNSsolve> if ($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: 5785 atoms have been selected out of 5785 CNSsolve> do (refy=y) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (refz=z) (all) SELRPN: 5785 atoms have been selected out of 5785 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 = $kharm) (not name h* ) SELRPN: 2297 atoms have been selected out of 5785 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07686 0.97146 2.78893 velocity [A/ps] : -0.02369 0.02606 0.01036 ang. mom. [amu A/ps] : 15202.26495-346414.46503 310735.49475 kin. ener. [Kcal/mol] : 0.93154 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07686 0.97146 2.78893 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)=-9566.984 E(kin)=5164.470 temperature=299.496 | | Etotal =-14731.454 grad(E)=20.987 E(BOND)=1205.464 E(ANGL)=964.797 | | E(DIHE)=788.621 E(IMPR)=1189.359 E(VDW )=533.365 E(ELEC)=-19432.594 | | E(HARM)=0.000 E(CDIH)=0.854 E(NOE )=1.396 E(SANI)=17.285 | ------------------------------------------------------------------------------- NBONDS: found 597458 intra-atom interactions NBONDS: found 598127 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7027.451 E(kin)=4936.856 temperature=286.297 | | Etotal =-11964.307 grad(E)=29.382 E(BOND)=1703.205 E(ANGL)=1515.758 | | E(DIHE)=788.057 E(IMPR)=1215.850 E(VDW )=473.443 E(ELEC)=-19116.988 | | E(HARM)=1433.551 E(CDIH)=1.438 E(NOE )=3.236 E(SANI)=18.143 | ------------------------------------------------------------------------------- NBONDS: found 598362 intra-atom interactions NBONDS: found 598314 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-6813.562 E(kin)=5279.460 temperature=306.165 | | Etotal =-12093.022 grad(E)=28.529 E(BOND)=1936.302 E(ANGL)=1413.805 | | E(DIHE)=786.077 E(IMPR)=1200.005 E(VDW )=595.285 E(ELEC)=-19291.808 | | E(HARM)=1247.631 E(CDIH)=0.238 E(NOE )=1.750 E(SANI)=17.693 | ------------------------------------------------------------------------------- NBONDS: found 598138 intra-atom interactions NBONDS: found 597815 intra-atom interactions NBONDS: found 597587 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-6918.223 E(kin)=5275.174 temperature=305.916 | | Etotal =-12193.396 grad(E)=27.942 E(BOND)=1775.155 E(ANGL)=1421.933 | | E(DIHE)=796.637 E(IMPR)=1178.799 E(VDW )=488.468 E(ELEC)=-19148.584 | | E(HARM)=1268.487 E(CDIH)=2.192 E(NOE )=3.417 E(SANI)=20.098 | ------------------------------------------------------------------------------- NBONDS: found 597638 intra-atom interactions NBONDS: found 597612 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-6826.975 E(kin)=5170.780 temperature=299.862 | | Etotal =-11997.755 grad(E)=29.003 E(BOND)=1884.713 E(ANGL)=1499.950 | | E(DIHE)=792.185 E(IMPR)=1177.081 E(VDW )=580.150 E(ELEC)=-19210.082 | | E(HARM)=1253.130 E(CDIH)=2.793 E(NOE )=3.272 E(SANI)=19.051 | ------------------------------------------------------------------------------- NBONDS: found 597801 intra-atom interactions NBONDS: found 597861 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-6870.244 E(kin)=5259.938 temperature=305.033 | | Etotal =-12130.182 grad(E)=28.538 E(BOND)=1883.152 E(ANGL)=1418.040 | | E(DIHE)=798.176 E(IMPR)=1187.771 E(VDW )=579.911 E(ELEC)=-19278.156 | | E(HARM)=1261.589 E(CDIH)=3.540 E(NOE )=1.433 E(SANI)=14.362 | ------------------------------------------------------------------------------- NBONDS: found 598193 intra-atom interactions NBONDS: found 598041 intra-atom interactions NBONDS: found 597737 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-6866.668 E(kin)=5253.229 temperature=304.644 | | Etotal =-12119.897 grad(E)=28.335 E(BOND)=1749.140 E(ANGL)=1454.582 | | E(DIHE)=799.422 E(IMPR)=1199.696 E(VDW )=579.989 E(ELEC)=-19199.350 | | E(HARM)=1271.560 E(CDIH)=2.245 E(NOE )=3.812 E(SANI)=19.006 | ------------------------------------------------------------------------------- NBONDS: found 597935 intra-atom interactions NBONDS: found 597991 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-6904.797 E(kin)=5186.848 temperature=300.794 | | Etotal =-12091.645 grad(E)=28.527 E(BOND)=1804.384 E(ANGL)=1485.711 | | E(DIHE)=792.605 E(IMPR)=1192.628 E(VDW )=535.345 E(ELEC)=-19223.655 | | E(HARM)=1296.733 E(CDIH)=1.207 E(NOE )=3.148 E(SANI)=20.248 | ------------------------------------------------------------------------------- NBONDS: found 597939 intra-atom interactions NBONDS: found 597924 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-6937.555 E(kin)=5300.699 temperature=307.396 | | Etotal =-12238.254 grad(E)=27.943 E(BOND)=1805.428 E(ANGL)=1448.107 | | E(DIHE)=790.523 E(IMPR)=1184.058 E(VDW )=597.234 E(ELEC)=-19319.604 | | E(HARM)=1233.810 E(CDIH)=2.281 E(NOE )=2.947 E(SANI)=16.963 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07625 0.97219 2.78292 velocity [A/ps] : -0.03724 -0.00254 -0.01427 ang. mom. [amu A/ps] : -94599.73270 98941.84559 107677.41121 kin. ener. [Kcal/mol] : 1.10372 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 $CRITICAL set to 1.02465 (real) CNSsolve> if ($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: 5785 atoms have been selected out of 5785 CNSsolve> do (refy=y) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (refz=z) (all) SELRPN: 5785 atoms have been selected out of 5785 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 = $kharm) (not name h* ) SELRPN: 2297 atoms have been selected out of 5785 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07625 0.97219 2.78292 velocity [A/ps] : 0.00035 0.02957 0.05218 ang. mom. [amu A/ps] :-161994.90088 549737.88832 121998.87266 kin. ener. [Kcal/mol] : 2.48728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07625 0.97219 2.78292 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)=-6576.279 E(kin)=6895.785 temperature=399.898 | | Etotal =-13472.064 grad(E)=27.469 E(BOND)=1805.428 E(ANGL)=1448.107 | | E(DIHE)=790.523 E(IMPR)=1184.058 E(VDW )=597.234 E(ELEC)=-19319.604 | | E(HARM)=0.000 E(CDIH)=2.281 E(NOE )=2.947 E(SANI)=16.963 | ------------------------------------------------------------------------------- NBONDS: found 598020 intra-atom interactions NBONDS: found 598205 intra-atom interactions NBONDS: found 598497 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3615.988 E(kin)=6603.161 temperature=382.928 | | Etotal =-10219.149 grad(E)=34.422 E(BOND)=2301.317 E(ANGL)=2077.356 | | E(DIHE)=795.327 E(IMPR)=1203.888 E(VDW )=494.256 E(ELEC)=-18947.569 | | E(HARM)=1825.635 E(CDIH)=2.174 E(NOE )=5.550 E(SANI)=22.917 | ------------------------------------------------------------------------------- NBONDS: found 598814 intra-atom interactions NBONDS: found 598639 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-3466.609 E(kin)=7016.458 temperature=406.896 | | Etotal =-10483.067 grad(E)=32.995 E(BOND)=2411.189 E(ANGL)=1928.694 | | E(DIHE)=798.599 E(IMPR)=1209.455 E(VDW )=634.036 E(ELEC)=-19102.412 | | E(HARM)=1616.584 E(CDIH)=0.352 E(NOE )=3.806 E(SANI)=16.630 | ------------------------------------------------------------------------------- NBONDS: found 598388 intra-atom interactions NBONDS: found 597923 intra-atom interactions NBONDS: found 597826 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-3471.957 E(kin)=6924.362 temperature=401.555 | | Etotal =-10396.318 grad(E)=33.723 E(BOND)=2443.146 E(ANGL)=1865.198 | | E(DIHE)=810.298 E(IMPR)=1203.646 E(VDW )=604.917 E(ELEC)=-18913.752 | | E(HARM)=1556.704 E(CDIH)=2.394 E(NOE )=7.919 E(SANI)=23.210 | ------------------------------------------------------------------------------- NBONDS: found 597687 intra-atom interactions NBONDS: found 597866 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-3451.356 E(kin)=6915.316 temperature=401.031 | | Etotal =-10366.672 grad(E)=33.879 E(BOND)=2396.695 E(ANGL)=2001.146 | | E(DIHE)=800.773 E(IMPR)=1208.638 E(VDW )=590.900 E(ELEC)=-19024.516 | | E(HARM)=1628.473 E(CDIH)=2.888 E(NOE )=8.691 E(SANI)=19.641 | ------------------------------------------------------------------------------- NBONDS: found 598152 intra-atom interactions NBONDS: found 598436 intra-atom interactions NBONDS: found 598317 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-3432.753 E(kin)=6943.580 temperature=402.670 | | Etotal =-10376.333 grad(E)=33.406 E(BOND)=2314.858 E(ANGL)=1989.740 | | E(DIHE)=809.759 E(IMPR)=1213.148 E(VDW )=609.243 E(ELEC)=-18959.372 | | E(HARM)=1616.148 E(CDIH)=0.830 E(NOE )=5.133 E(SANI)=24.181 | ------------------------------------------------------------------------------- NBONDS: found 598079 intra-atom interactions NBONDS: found 597684 intra-atom interactions NBONDS: found 597552 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-3440.640 E(kin)=6949.762 temperature=403.028 | | Etotal =-10390.402 grad(E)=33.694 E(BOND)=2381.990 E(ANGL)=1898.344 | | E(DIHE)=806.579 E(IMPR)=1218.258 E(VDW )=620.476 E(ELEC)=-18960.099 | | E(HARM)=1623.001 E(CDIH)=0.635 E(NOE )=3.396 E(SANI)=17.017 | ------------------------------------------------------------------------------- NBONDS: found 597452 intra-atom interactions NBONDS: found 597683 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-3477.848 E(kin)=6911.610 temperature=400.816 | | Etotal =-10389.457 grad(E)=33.680 E(BOND)=2344.375 E(ANGL)=1938.573 | | E(DIHE)=801.579 E(IMPR)=1219.516 E(VDW )=593.726 E(ELEC)=-18961.561 | | E(HARM)=1646.834 E(CDIH)=2.252 E(NOE )=4.428 E(SANI)=20.820 | ------------------------------------------------------------------------------- NBONDS: found 597997 intra-atom interactions NBONDS: found 598441 intra-atom interactions NBONDS: found 598656 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-3454.859 E(kin)=7030.655 temperature=407.720 | | Etotal =-10485.514 grad(E)=33.053 E(BOND)=2411.694 E(ANGL)=1847.061 | | E(DIHE)=802.834 E(IMPR)=1221.930 E(VDW )=649.842 E(ELEC)=-19056.952 | | E(HARM)=1606.963 E(CDIH)=2.786 E(NOE )=8.942 E(SANI)=19.388 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07780 0.96809 2.78429 velocity [A/ps] : 0.01558 -0.00592 0.01286 ang. mom. [amu A/ps] : 119788.32428-271226.45521-184815.96724 kin. ener. [Kcal/mol] : 0.30640 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> CNSsolve> {* -- abort condition -- *} CNSsolve> evaluate ($critical=$temp/$bath) EVALUATE: symbol $CRITICAL set to 1.01930 (real) CNSsolve> if ($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: 5785 atoms have been selected out of 5785 CNSsolve> do (refy=y) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (refz=z) (all) SELRPN: 5785 atoms have been selected out of 5785 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 = $kharm) (not name h* ) SELRPN: 2297 atoms have been selected out of 5785 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07780 0.96809 2.78429 velocity [A/ps] : -0.02563 0.01868 0.00597 ang. mom. [amu A/ps] : -27384.83047 285351.06871-265618.84486 kin. ener. [Kcal/mol] : 0.72005 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07780 0.96809 2.78429 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)=-3460.314 E(kin)=8632.162 temperature=500.594 | | Etotal =-12092.476 grad(E)=32.492 E(BOND)=2411.694 E(ANGL)=1847.061 | | E(DIHE)=802.834 E(IMPR)=1221.930 E(VDW )=649.842 E(ELEC)=-19056.952 | | E(HARM)=0.000 E(CDIH)=2.786 E(NOE )=8.942 E(SANI)=19.388 | ------------------------------------------------------------------------------- NBONDS: found 598632 intra-atom interactions NBONDS: found 598885 intra-atom interactions NBONDS: found 599073 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-101.013 E(kin)=8254.298 temperature=478.681 | | Etotal =-8355.311 grad(E)=39.388 E(BOND)=2882.768 E(ANGL)=2457.617 | | E(DIHE)=817.712 E(IMPR)=1244.535 E(VDW )=450.989 E(ELEC)=-18463.322 | | E(HARM)=2218.225 E(CDIH)=1.795 E(NOE )=7.954 E(SANI)=26.417 | ------------------------------------------------------------------------------- NBONDS: found 599221 intra-atom interactions NBONDS: found 599470 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=90.160 E(kin)=8785.861 temperature=509.507 | | Etotal =-8695.701 grad(E)=37.681 E(BOND)=3065.054 E(ANGL)=2269.117 | | E(DIHE)=803.836 E(IMPR)=1228.957 E(VDW )=618.948 E(ELEC)=-18690.751 | | E(HARM)=1982.426 E(CDIH)=4.075 E(NOE )=5.667 E(SANI)=16.970 | ------------------------------------------------------------------------------- NBONDS: found 599284 intra-atom interactions NBONDS: found 599063 intra-atom interactions NBONDS: found 598887 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-24.290 E(kin)=8579.629 temperature=497.547 | | Etotal =-8603.920 grad(E)=38.423 E(BOND)=3000.571 E(ANGL)=2388.125 | | E(DIHE)=817.150 E(IMPR)=1220.750 E(VDW )=610.468 E(ELEC)=-18595.603 | | E(HARM)=1925.447 E(CDIH)=4.066 E(NOE )=4.978 E(SANI)=20.128 | ------------------------------------------------------------------------------- NBONDS: found 598725 intra-atom interactions NBONDS: found 598825 intra-atom interactions NBONDS: found 598798 intra-atom interactions NBONDS: found 598527 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=61.668 E(kin)=8643.447 temperature=501.248 | | Etotal =-8581.779 grad(E)=39.056 E(BOND)=3003.434 E(ANGL)=2397.585 | | E(DIHE)=813.344 E(IMPR)=1214.186 E(VDW )=610.294 E(ELEC)=-18602.211 | | E(HARM)=1949.629 E(CDIH)=1.475 E(NOE )=9.651 E(SANI)=20.834 | ------------------------------------------------------------------------------- NBONDS: found 598721 intra-atom interactions NBONDS: found 598800 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=43.179 E(kin)=8650.531 temperature=501.659 | | Etotal =-8607.352 grad(E)=38.443 E(BOND)=3034.466 E(ANGL)=2349.694 | | E(DIHE)=807.929 E(IMPR)=1234.732 E(VDW )=600.517 E(ELEC)=-18614.863 | | E(HARM)=1948.377 E(CDIH)=4.897 E(NOE )=5.117 E(SANI)=21.782 | ------------------------------------------------------------------------------- NBONDS: found 599046 intra-atom interactions NBONDS: found 598882 intra-atom interactions NBONDS: found 599254 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-14.367 E(kin)=8638.938 temperature=500.987 | | Etotal =-8653.305 grad(E)=38.105 E(BOND)=2947.319 E(ANGL)=2366.476 | | E(DIHE)=820.008 E(IMPR)=1230.598 E(VDW )=587.544 E(ELEC)=-18584.512 | | E(HARM)=1946.891 E(CDIH)=7.649 E(NOE )=6.469 E(SANI)=18.252 | ------------------------------------------------------------------------------- NBONDS: found 599319 intra-atom interactions NBONDS: found 599633 intra-atom interactions NBONDS: found 599566 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-41.632 E(kin)=8700.260 temperature=504.543 | | Etotal =-8741.892 grad(E)=38.206 E(BOND)=2923.737 E(ANGL)=2353.340 | | E(DIHE)=808.161 E(IMPR)=1236.396 E(VDW )=606.906 E(ELEC)=-18707.627 | | E(HARM)=2008.191 E(CDIH)=1.710 E(NOE )=6.474 E(SANI)=20.821 | ------------------------------------------------------------------------------- NBONDS: found 599133 intra-atom interactions NBONDS: found 598796 intra-atom interactions NBONDS: found 598628 intra-atom interactions ----------------- final step= 400 at 1.60000 ps --------------------- | E(kin)+E(total)=-37.992 E(kin)=8634.492 temperature=500.729 | | Etotal =-8672.484 grad(E)=38.772 E(BOND)=3121.715 E(ANGL)=2401.759 | | E(DIHE)=801.886 E(IMPR)=1221.631 E(VDW )=666.250 E(ELEC)=-18838.178 | | E(HARM)=1918.123 E(CDIH)=5.158 E(NOE )=7.720 E(SANI)=21.455 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 velocity [A/ps] : -0.06731 -0.03838 0.00363 ang. mom. [amu A/ps] :-191344.57495 297197.16484-148406.51557 kin. ener. [Kcal/mol] : 4.15981 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 $CRITICAL set to 1.00146 (real) CNSsolve> if ($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: 5785 atoms have been selected out of 5785 CNSsolve> do (refy=y) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (refz=z) (all) SELRPN: 5785 atoms have been selected out of 5785 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: $timestepheat CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* ------------------------ refinement at high T: --------------------------- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 IGROup> end CNSsolve> do (harm = 0) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.05765 0.01437 -0.06665 ang. mom. [amu A/ps] : 360454.61728-426334.43079 266750.86584 kin. ener. [Kcal/mol] : 5.51121 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 10555 exclusions and 5857 interactions(1-4) NBONDS: found 598602 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1155.069 E(kin)=8633.652 temperature=500.680 | | Etotal =-9788.721 grad(E)=38.294 E(BOND)=3121.715 E(ANGL)=2401.759 | | E(DIHE)=1603.771 E(IMPR)=1221.631 E(VDW )=666.250 E(ELEC)=-18838.178 | | E(HARM)=0.000 E(CDIH)=5.158 E(NOE )=7.720 E(SANI)=21.455 | ------------------------------------------------------------------------------- NBONDS: found 598491 intra-atom interactions NBONDS: found 598770 intra-atom interactions -------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1037.081 E(kin)=8773.060 temperature=508.765 | | Etotal =-9810.140 grad(E)=37.975 E(BOND)=2812.842 E(ANGL)=2483.079 | | E(DIHE)=1520.322 E(IMPR)=1234.779 E(VDW )=584.482 E(ELEC)=-18483.199 | | E(HARM)=0.000 E(CDIH)=7.930 E(NOE )=6.034 E(SANI)=23.591 | ------------------------------------------------------------------------------- NBONDS: found 599222 intra-atom interactions NBONDS: found 599722 intra-atom interactions NBONDS: found 600410 intra-atom interactions NBONDS: found 601068 intra-atom interactions -------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=-1356.279 E(kin)=8762.260 temperature=508.138 | | Etotal =-10118.539 grad(E)=35.599 E(BOND)=2856.008 E(ANGL)=2241.354 | | E(DIHE)=1507.458 E(IMPR)=1265.989 E(VDW )=383.472 E(ELEC)=-18417.946 | | E(HARM)=0.000 E(CDIH)=7.543 E(NOE )=15.633 E(SANI)=21.950 | ------------------------------------------------------------------------------- NBONDS: found 602406 intra-atom interactions NBONDS: found 603218 intra-atom interactions NBONDS: found 604053 intra-atom interactions -------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=-1603.203 E(kin)=8469.108 temperature=491.138 | | Etotal =-10072.311 grad(E)=37.713 E(BOND)=2920.597 E(ANGL)=2445.751 | | E(DIHE)=1510.122 E(IMPR)=1277.834 E(VDW )=406.548 E(ELEC)=-18686.654 | | E(HARM)=0.000 E(CDIH)=10.995 E(NOE )=17.809 E(SANI)=24.687 | ------------------------------------------------------------------------------- NBONDS: found 605352 intra-atom interactions NBONDS: found 606964 intra-atom interactions NBONDS: found 608373 intra-atom interactions -------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=-1874.561 E(kin)=8715.477 temperature=505.425 | | Etotal =-10590.038 grad(E)=36.380 E(BOND)=2798.759 E(ANGL)=2369.700 | | E(DIHE)=1497.840 E(IMPR)=1275.740 E(VDW )=454.734 E(ELEC)=-19031.163 | | E(HARM)=0.000 E(CDIH)=8.975 E(NOE )=11.144 E(SANI)=24.232 | ------------------------------------------------------------------------------- NBONDS: found 609840 intra-atom interactions NBONDS: found 611656 intra-atom interactions NBONDS: found 613055 intra-atom interactions -------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=-2104.502 E(kin)=8728.998 temperature=506.209 | | Etotal =-10833.501 grad(E)=35.542 E(BOND)=2753.150 E(ANGL)=2256.612 | | E(DIHE)=1531.346 E(IMPR)=1278.497 E(VDW )=520.584 E(ELEC)=-19227.532 | | E(HARM)=0.000 E(CDIH)=6.773 E(NOE )=28.266 E(SANI)=18.804 | ------------------------------------------------------------------------------- NBONDS: found 614900 intra-atom interactions NBONDS: found 616349 intra-atom interactions NBONDS: found 617978 intra-atom interactions NBONDS: found 619538 intra-atom interactions -------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=-2266.037 E(kin)=8584.921 temperature=497.854 | | Etotal =-10850.958 grad(E)=36.188 E(BOND)=2803.359 E(ANGL)=2383.615 | | E(DIHE)=1546.277 E(IMPR)=1291.079 E(VDW )=466.992 E(ELEC)=-19392.201 | | E(HARM)=0.000 E(CDIH)=10.817 E(NOE )=17.652 E(SANI)=21.452 | ------------------------------------------------------------------------------- NBONDS: found 621493 intra-atom interactions NBONDS: found 623379 intra-atom interactions NBONDS: found 625859 intra-atom interactions -------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=-2492.253 E(kin)=8717.663 temperature=505.552 | | Etotal =-11209.916 grad(E)=35.822 E(BOND)=2702.929 E(ANGL)=2388.011 | | E(DIHE)=1498.384 E(IMPR)=1296.993 E(VDW )=528.216 E(ELEC)=-19672.348 | | E(HARM)=0.000 E(CDIH)=8.349 E(NOE )=15.777 E(SANI)=23.773 | ------------------------------------------------------------------------------- NBONDS: found 628057 intra-atom interactions NBONDS: found 630501 intra-atom interactions NBONDS: found 632657 intra-atom interactions -------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=-2759.323 E(kin)=8666.492 temperature=502.585 | | Etotal =-11425.815 grad(E)=35.066 E(BOND)=2718.180 E(ANGL)=2315.813 | | E(DIHE)=1513.093 E(IMPR)=1277.072 E(VDW )=623.576 E(ELEC)=-19920.492 | | E(HARM)=0.000 E(CDIH)=5.586 E(NOE )=9.893 E(SANI)=31.464 | ------------------------------------------------------------------------------- NBONDS: found 634471 intra-atom interactions NBONDS: found 636901 intra-atom interactions NBONDS: found 639317 intra-atom interactions -------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=-2776.770 E(kin)=8627.302 temperature=500.312 | | Etotal =-11404.071 grad(E)=35.809 E(BOND)=2773.132 E(ANGL)=2312.830 | | E(DIHE)=1553.924 E(IMPR)=1277.730 E(VDW )=620.330 E(ELEC)=-19988.701 | | E(HARM)=0.000 E(CDIH)=6.385 E(NOE )=19.448 E(SANI)=20.851 | ------------------------------------------------------------------------------- NBONDS: found 641978 intra-atom interactions NBONDS: found 644448 intra-atom interactions NBONDS: found 646963 intra-atom interactions -------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=-2968.518 E(kin)=8616.862 temperature=499.706 | | Etotal =-11585.380 grad(E)=35.337 E(BOND)=2682.563 E(ANGL)=2269.195 | | E(DIHE)=1511.668 E(IMPR)=1264.245 E(VDW )=564.410 E(ELEC)=-19923.862 | | E(HARM)=0.000 E(CDIH)=2.739 E(NOE )=16.530 E(SANI)=27.132 | ------------------------------------------------------------------------------- NBONDS: found 649707 intra-atom interactions NBONDS: found 652686 intra-atom interactions NBONDS: found 655614 intra-atom interactions -------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=-2948.197 E(kin)=8591.669 temperature=498.245 | | Etotal =-11539.866 grad(E)=35.354 E(BOND)=2598.167 E(ANGL)=2309.538 | | E(DIHE)=1517.640 E(IMPR)=1279.197 E(VDW )=500.768 E(ELEC)=-19797.026 | | E(HARM)=0.000 E(CDIH)=6.870 E(NOE )=19.310 E(SANI)=25.669 | ------------------------------------------------------------------------------- NBONDS: found 658233 intra-atom interactions NBONDS: found 660653 intra-atom interactions NBONDS: found 663599 intra-atom interactions NBONDS: found 666253 intra-atom interactions -------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=-3068.819 E(kin)=8624.266 temperature=500.136 | | Etotal =-11693.085 grad(E)=34.997 E(BOND)=2607.934 E(ANGL)=2357.197 | | E(DIHE)=1508.495 E(IMPR)=1275.764 E(VDW )=488.234 E(ELEC)=-19973.490 | | E(HARM)=0.000 E(CDIH)=2.258 E(NOE )=15.752 E(SANI)=24.771 | ------------------------------------------------------------------------------- NBONDS: found 669443 intra-atom interactions NBONDS: found 672246 intra-atom interactions NBONDS: found 674717 intra-atom interactions -------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=-3173.116 E(kin)=8614.795 temperature=499.587 | | Etotal =-11787.911 grad(E)=34.814 E(BOND)=2633.015 E(ANGL)=2340.551 | | E(DIHE)=1475.695 E(IMPR)=1272.773 E(VDW )=449.016 E(ELEC)=-20012.690 | | E(HARM)=0.000 E(CDIH)=7.685 E(NOE )=17.361 E(SANI)=28.683 | ------------------------------------------------------------------------------- NBONDS: found 677545 intra-atom interactions NBONDS: found 680189 intra-atom interactions NBONDS: found 683161 intra-atom interactions -------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=-3290.351 E(kin)=8656.915 temperature=502.029 | | Etotal =-11947.267 grad(E)=34.791 E(BOND)=2589.023 E(ANGL)=2337.520 | | E(DIHE)=1477.223 E(IMPR)=1290.014 E(VDW )=452.884 E(ELEC)=-20154.274 | | E(HARM)=0.000 E(CDIH)=9.388 E(NOE )=22.027 E(SANI)=28.930 | ------------------------------------------------------------------------------- NBONDS: found 685544 intra-atom interactions NBONDS: found 688355 intra-atom interactions NBONDS: found 690742 intra-atom interactions NBONDS: found 693359 intra-atom interactions -------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=-3356.457 E(kin)=8689.355 temperature=503.910 | | Etotal =-12045.812 grad(E)=34.521 E(BOND)=2542.897 E(ANGL)=2254.940 | | E(DIHE)=1468.682 E(IMPR)=1284.824 E(VDW )=514.918 E(ELEC)=-20166.037 | | E(HARM)=0.000 E(CDIH)=11.323 E(NOE )=11.350 E(SANI)=31.291 | ------------------------------------------------------------------------------- NBONDS: found 695449 intra-atom interactions NBONDS: found 697972 intra-atom interactions NBONDS: found 700284 intra-atom interactions -------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=-3458.123 E(kin)=8580.686 temperature=497.609 | | Etotal =-12038.809 grad(E)=34.394 E(BOND)=2482.515 E(ANGL)=2343.047 | | E(DIHE)=1464.674 E(IMPR)=1277.607 E(VDW )=405.679 E(ELEC)=-20057.888 | | E(HARM)=0.000 E(CDIH)=8.337 E(NOE )=14.054 E(SANI)=23.165 | ------------------------------------------------------------------------------- NBONDS: found 703430 intra-atom interactions NBONDS: found 706265 intra-atom interactions NBONDS: found 709073 intra-atom interactions -------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=-3489.745 E(kin)=8621.897 temperature=499.998 | | Etotal =-12111.642 grad(E)=34.713 E(BOND)=2533.486 E(ANGL)=2373.359 | | E(DIHE)=1470.605 E(IMPR)=1263.871 E(VDW )=324.710 E(ELEC)=-20134.012 | | E(HARM)=0.000 E(CDIH)=4.993 E(NOE )=21.201 E(SANI)=30.144 | ------------------------------------------------------------------------------- NBONDS: found 711418 intra-atom interactions NBONDS: found 713879 intra-atom interactions NBONDS: found 716962 intra-atom interactions -------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=-3473.550 E(kin)=8644.259 temperature=501.295 | | Etotal =-12117.809 grad(E)=34.572 E(BOND)=2517.077 E(ANGL)=2316.765 | | E(DIHE)=1465.988 E(IMPR)=1271.297 E(VDW )=438.388 E(ELEC)=-20175.665 | | E(HARM)=0.000 E(CDIH)=8.812 E(NOE )=16.392 E(SANI)=23.138 | ------------------------------------------------------------------------------- NBONDS: found 719320 intra-atom interactions NBONDS: found 721943 intra-atom interactions NBONDS: found 724441 intra-atom interactions NBONDS: found 727046 intra-atom interactions -------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=-3518.707 E(kin)=8671.468 temperature=502.873 | | Etotal =-12190.176 grad(E)=34.344 E(BOND)=2503.797 E(ANGL)=2341.651 | | E(DIHE)=1460.090 E(IMPR)=1271.433 E(VDW )=341.941 E(ELEC)=-20165.149 | | E(HARM)=0.000 E(CDIH)=12.177 E(NOE )=21.035 E(SANI)=22.850 | ------------------------------------------------------------------------------- NBONDS: found 729315 intra-atom interactions NBONDS: found 731570 intra-atom interactions NBONDS: found 733725 intra-atom interactions -------------------- step= 1000 at 4.00000 ps ------------------------ | E(kin)+E(total)=-3594.572 E(kin)=8582.788 temperature=497.730 | | Etotal =-12177.360 grad(E)=34.566 E(BOND)=2516.335 E(ANGL)=2313.371 | | E(DIHE)=1463.161 E(IMPR)=1290.415 E(VDW )=386.766 E(ELEC)=-20190.533 | | E(HARM)=0.000 E(CDIH)=4.200 E(NOE )=15.158 E(SANI)=23.766 | ------------------------------------------------------------------------------- NBONDS: found 735768 intra-atom interactions NBONDS: found 738123 intra-atom interactions NBONDS: found 740030 intra-atom interactions -------------------- step= 1050 at 4.20000 ps ------------------------ | E(kin)+E(total)=-3671.741 E(kin)=8597.784 temperature=498.600 | | Etotal =-12269.525 grad(E)=34.556 E(BOND)=2602.083 E(ANGL)=2267.921 | | E(DIHE)=1479.137 E(IMPR)=1284.322 E(VDW )=376.827 E(ELEC)=-20323.223 | | E(HARM)=0.000 E(CDIH)=4.475 E(NOE )=12.812 E(SANI)=26.121 | ------------------------------------------------------------------------------- NBONDS: found 742256 intra-atom interactions NBONDS: found 744246 intra-atom interactions NBONDS: found 746234 intra-atom interactions -------------------- step= 1100 at 4.40000 ps ------------------------ | E(kin)+E(total)=-3701.676 E(kin)=8673.198 temperature=502.973 | | Etotal =-12374.875 grad(E)=34.077 E(BOND)=2462.056 E(ANGL)=2344.348 | | E(DIHE)=1465.507 E(IMPR)=1277.933 E(VDW )=432.445 E(ELEC)=-20410.353 | | E(HARM)=0.000 E(CDIH)=9.536 E(NOE )=15.594 E(SANI)=28.058 | ------------------------------------------------------------------------------- NBONDS: found 747860 intra-atom interactions NBONDS: found 749841 intra-atom interactions NBONDS: found 751180 intra-atom interactions NBONDS: found 752773 intra-atom interactions -------------------- step= 1150 at 4.60000 ps ------------------------ | E(kin)+E(total)=-3767.593 E(kin)=8536.592 temperature=495.051 | | Etotal =-12304.185 grad(E)=34.547 E(BOND)=2529.758 E(ANGL)=2280.256 | | E(DIHE)=1466.376 E(IMPR)=1249.023 E(VDW )=388.325 E(ELEC)=-20278.199 | | E(HARM)=0.000 E(CDIH)=10.763 E(NOE )=19.168 E(SANI)=30.346 | ------------------------------------------------------------------------------- NBONDS: found 754211 intra-atom interactions NBONDS: found 755692 intra-atom interactions NBONDS: found 756683 intra-atom interactions -------------------- step= 1200 at 4.80000 ps ------------------------ | E(kin)+E(total)=-3867.260 E(kin)=8672.569 temperature=502.937 | | Etotal =-12539.829 grad(E)=33.961 E(BOND)=2392.567 E(ANGL)=2270.148 | | E(DIHE)=1463.708 E(IMPR)=1270.973 E(VDW )=350.003 E(ELEC)=-20322.889 | | E(HARM)=0.000 E(CDIH)=4.250 E(NOE )=11.844 E(SANI)=19.567 | ------------------------------------------------------------------------------- NBONDS: found 757710 intra-atom interactions NBONDS: found 758590 intra-atom interactions NBONDS: found 759916 intra-atom interactions -------------------- step= 1250 at 5.00000 ps ------------------------ | E(kin)+E(total)=-3898.628 E(kin)=8585.001 temperature=497.859 | | Etotal =-12483.629 grad(E)=34.549 E(BOND)=2486.166 E(ANGL)=2329.244 | | E(DIHE)=1456.024 E(IMPR)=1292.624 E(VDW )=388.556 E(ELEC)=-20483.262 | | E(HARM)=0.000 E(CDIH)=3.463 E(NOE )=20.225 E(SANI)=23.330 | ------------------------------------------------------------------------------- NBONDS: found 761035 intra-atom interactions NBONDS: found 762097 intra-atom interactions NBONDS: found 763219 intra-atom interactions NBONDS: found 764317 intra-atom interactions -------------------- step= 1300 at 5.20000 ps ------------------------ | E(kin)+E(total)=-3883.884 E(kin)=8599.782 temperature=498.716 | | Etotal =-12483.666 grad(E)=33.588 E(BOND)=2479.647 E(ANGL)=2246.758 | | E(DIHE)=1498.154 E(IMPR)=1280.360 E(VDW )=291.444 E(ELEC)=-20335.641 | | E(HARM)=0.000 E(CDIH)=7.851 E(NOE )=21.494 E(SANI)=26.266 | ------------------------------------------------------------------------------- NBONDS: found 765139 intra-atom interactions NBONDS: found 766144 intra-atom interactions NBONDS: found 766975 intra-atom interactions -------------------- step= 1350 at 5.40000 ps ------------------------ | E(kin)+E(total)=-3814.002 E(kin)=8588.078 temperature=498.037 | | Etotal =-12402.080 grad(E)=34.592 E(BOND)=2588.760 E(ANGL)=2336.135 | | E(DIHE)=1477.723 E(IMPR)=1279.048 E(VDW )=279.332 E(ELEC)=-20403.555 | | E(HARM)=0.000 E(CDIH)=5.575 E(NOE )=13.327 E(SANI)=21.577 | ------------------------------------------------------------------------------- NBONDS: found 767962 intra-atom interactions NBONDS: found 768488 intra-atom interactions NBONDS: found 769270 intra-atom interactions -------------------- step= 1400 at 5.60000 ps ------------------------ | E(kin)+E(total)=-3914.534 E(kin)=8608.380 temperature=499.215 | | Etotal =-12522.915 grad(E)=34.080 E(BOND)=2522.125 E(ANGL)=2274.289 | | E(DIHE)=1462.206 E(IMPR)=1263.081 E(VDW )=270.868 E(ELEC)=-20365.143 | | E(HARM)=0.000 E(CDIH)=8.180 E(NOE )=20.821 E(SANI)=20.659 | ------------------------------------------------------------------------------- NBONDS: found 770264 intra-atom interactions NBONDS: found 770888 intra-atom interactions NBONDS: found 771642 intra-atom interactions -------------------- step= 1450 at 5.80000 ps ------------------------ | E(kin)+E(total)=-3970.529 E(kin)=8612.705 temperature=499.465 | | Etotal =-12583.234 grad(E)=34.030 E(BOND)=2547.921 E(ANGL)=2266.814 | | E(DIHE)=1449.153 E(IMPR)=1256.768 E(VDW )=260.851 E(ELEC)=-20400.748 | | E(HARM)=0.000 E(CDIH)=7.409 E(NOE )=8.470 E(SANI)=20.128 | ------------------------------------------------------------------------------- NBONDS: found 772155 intra-atom interactions NBONDS: found 772668 intra-atom interactions NBONDS: found 773236 intra-atom interactions -------------------- step= 1500 at 6.00000 ps ------------------------ | E(kin)+E(total)=-3863.481 E(kin)=8645.826 temperature=501.386 | | Etotal =-12509.307 grad(E)=34.322 E(BOND)=2481.181 E(ANGL)=2261.264 | | E(DIHE)=1443.218 E(IMPR)=1256.139 E(VDW )=307.539 E(ELEC)=-20308.524 | | E(HARM)=0.000 E(CDIH)=5.939 E(NOE )=16.657 E(SANI)=27.279 | ------------------------------------------------------------------------------- NBONDS: found 773464 intra-atom interactions NBONDS: found 773524 intra-atom interactions NBONDS: found 773566 intra-atom interactions -------------------- step= 1550 at 6.20000 ps ------------------------ | E(kin)+E(total)=-3962.970 E(kin)=8641.677 temperature=501.145 | | Etotal =-12604.647 grad(E)=34.041 E(BOND)=2456.720 E(ANGL)=2239.124 | | E(DIHE)=1464.349 E(IMPR)=1261.835 E(VDW )=187.739 E(ELEC)=-20261.926 | | E(HARM)=0.000 E(CDIH)=2.603 E(NOE )=23.827 E(SANI)=21.081 | ------------------------------------------------------------------------------- NBONDS: found 773547 intra-atom interactions NBONDS: found 773244 intra-atom interactions NBONDS: found 772871 intra-atom interactions -------------------- step= 1600 at 6.40000 ps ------------------------ | E(kin)+E(total)=-3876.147 E(kin)=8658.593 temperature=502.126 | | Etotal =-12534.740 grad(E)=34.014 E(BOND)=2500.797 E(ANGL)=2283.009 | | E(DIHE)=1460.070 E(IMPR)=1271.902 E(VDW )=154.065 E(ELEC)=-20250.695 | | E(HARM)=0.000 E(CDIH)=5.462 E(NOE )=12.316 E(SANI)=28.334 | ------------------------------------------------------------------------------- NBONDS: found 772655 intra-atom interactions NBONDS: found 772459 intra-atom interactions NBONDS: found 772420 intra-atom interactions NBONDS: found 772491 intra-atom interactions -------------------- step= 1650 at 6.60000 ps ------------------------ | E(kin)+E(total)=-3879.817 E(kin)=8653.742 temperature=501.845 | | Etotal =-12533.560 grad(E)=34.238 E(BOND)=2476.786 E(ANGL)=2329.461 | | E(DIHE)=1466.461 E(IMPR)=1274.095 E(VDW )=148.003 E(ELEC)=-20270.989 | | E(HARM)=0.000 E(CDIH)=9.861 E(NOE )=10.920 E(SANI)=21.844 | ------------------------------------------------------------------------------- NBONDS: found 772206 intra-atom interactions NBONDS: found 772466 intra-atom interactions NBONDS: found 772460 intra-atom interactions -------------------- step= 1700 at 6.80000 ps ------------------------ | E(kin)+E(total)=-3867.944 E(kin)=8682.426 temperature=503.509 | | Etotal =-12550.370 grad(E)=34.402 E(BOND)=2541.832 E(ANGL)=2275.288 | | E(DIHE)=1479.020 E(IMPR)=1256.053 E(VDW )=202.708 E(ELEC)=-20349.006 | | E(HARM)=0.000 E(CDIH)=5.121 E(NOE )=14.996 E(SANI)=23.619 | ------------------------------------------------------------------------------- NBONDS: found 772200 intra-atom interactions NBONDS: found 772146 intra-atom interactions NBONDS: found 771723 intra-atom interactions -------------------- step= 1750 at 7.00000 ps ------------------------ | E(kin)+E(total)=-3920.129 E(kin)=8613.753 temperature=499.526 | | Etotal =-12533.882 grad(E)=34.080 E(BOND)=2537.336 E(ANGL)=2258.458 | | E(DIHE)=1440.311 E(IMPR)=1271.454 E(VDW )=260.755 E(ELEC)=-20341.961 | | E(HARM)=0.000 E(CDIH)=5.415 E(NOE )=12.614 E(SANI)=21.737 | ------------------------------------------------------------------------------- NBONDS: found 771339 intra-atom interactions NBONDS: found 771310 intra-atom interactions NBONDS: found 770737 intra-atom interactions -------------------- step= 1800 at 7.20000 ps ------------------------ | E(kin)+E(total)=-4009.798 E(kin)=8645.634 temperature=501.375 | | Etotal =-12655.432 grad(E)=33.904 E(BOND)=2484.766 E(ANGL)=2302.897 | | E(DIHE)=1429.868 E(IMPR)=1276.891 E(VDW )=106.261 E(ELEC)=-20303.956 | | E(HARM)=0.000 E(CDIH)=4.703 E(NOE )=12.926 E(SANI)=30.211 | ------------------------------------------------------------------------------- NBONDS: found 770627 intra-atom interactions NBONDS: found 770358 intra-atom interactions NBONDS: found 770027 intra-atom interactions -------------------- step= 1850 at 7.40000 ps ------------------------ | E(kin)+E(total)=-3971.799 E(kin)=8707.671 temperature=504.973 | | Etotal =-12679.470 grad(E)=34.259 E(BOND)=2508.996 E(ANGL)=2241.280 | | E(DIHE)=1422.714 E(IMPR)=1281.009 E(VDW )=243.966 E(ELEC)=-20414.135 | | E(HARM)=0.000 E(CDIH)=9.192 E(NOE )=5.883 E(SANI)=21.624 | ------------------------------------------------------------------------------- NBONDS: found 769653 intra-atom interactions NBONDS: found 769338 intra-atom interactions NBONDS: found 768983 intra-atom interactions -------------------- step= 1900 at 7.60000 ps ------------------------ | E(kin)+E(total)=-3940.504 E(kin)=8652.598 temperature=501.779 | | Etotal =-12593.102 grad(E)=33.947 E(BOND)=2513.558 E(ANGL)=2240.190 | | E(DIHE)=1453.831 E(IMPR)=1281.794 E(VDW )=127.150 E(ELEC)=-20258.966 | | E(HARM)=0.000 E(CDIH)=5.980 E(NOE )=14.780 E(SANI)=28.580 | ------------------------------------------------------------------------------- NBONDS: found 768712 intra-atom interactions NBONDS: found 768219 intra-atom interactions NBONDS: found 768039 intra-atom interactions NBONDS: found 767756 intra-atom interactions -------------------- step= 1950 at 7.80000 ps ------------------------ | E(kin)+E(total)=-3877.249 E(kin)=8537.069 temperature=495.079 | | Etotal =-12414.318 grad(E)=34.733 E(BOND)=2527.108 E(ANGL)=2349.767 | | E(DIHE)=1470.624 E(IMPR)=1263.335 E(VDW )=190.840 E(ELEC)=-20268.451 | | E(HARM)=0.000 E(CDIH)=3.659 E(NOE )=18.952 E(SANI)=29.847 | ------------------------------------------------------------------------------- NBONDS: found 767454 intra-atom interactions NBONDS: found 766874 intra-atom interactions NBONDS: found 766516 intra-atom interactions ----------------- final step= 2000 at 8.00000 ps --------------------- | E(kin)+E(total)=-3981.278 E(kin)=8650.286 temperature=501.645 | | Etotal =-12631.564 grad(E)=34.037 E(BOND)=2542.539 E(ANGL)=2266.723 | | E(DIHE)=1457.274 E(IMPR)=1260.873 E(VDW )=143.252 E(ELEC)=-20361.760 | | E(HARM)=0.000 E(CDIH)=7.708 E(NOE )=20.224 E(SANI)=31.603 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.01636 0.01228 -0.02138 ang. mom. [amu A/ps] : 293377.03535 400730.62426 180920.33771 kin. ener. [Kcal/mol] : 0.60509 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 10555 exclusions and 5857 interactions(1-4) NBONDS: found 766488 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-2320.220 E(kin)=8614.194 temperature=499.552 | | Etotal =-10934.414 grad(E)=34.549 E(BOND)=2542.539 E(ANGL)=2599.693 | | E(DIHE)=2185.911 E(IMPR)=1891.309 E(VDW )=143.252 E(ELEC)=-20361.760 | | E(HARM)=0.000 E(CDIH)=7.708 E(NOE )=20.224 E(SANI)=36.709 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-2347.492 E(kin)=8717.395 temperature=505.536 | | Etotal =-11064.887 grad(E)=34.164 E(BOND)=2527.509 E(ANGL)=2514.831 | | E(DIHE)=2138.390 E(IMPR)=1841.642 E(VDW )=225.687 E(ELEC)=-20371.453 | | E(HARM)=0.000 E(CDIH)=13.821 E(NOE )=12.616 E(SANI)=32.070 | ------------------------------------------------------------------------------- NBONDS: found 766595 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2434.435 E(kin)=8726.055 temperature=506.039 | | Etotal =-11160.490 grad(E)=34.437 E(BOND)=2525.213 E(ANGL)=2472.196 | | E(DIHE)=2102.075 E(IMPR)=1823.390 E(VDW )=215.214 E(ELEC)=-20348.619 | | E(HARM)=0.000 E(CDIH)=6.183 E(NOE )=12.656 E(SANI)=31.201 | ------------------------------------------------------------------------------- NBONDS: found 766729 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2510.898 E(kin)=8649.819 temperature=501.618 | | Etotal =-11160.717 grad(E)=34.532 E(BOND)=2596.135 E(ANGL)=2387.834 | | E(DIHE)=2107.383 E(IMPR)=1865.737 E(VDW )=188.572 E(ELEC)=-20354.953 | | E(HARM)=0.000 E(CDIH)=6.646 E(NOE )=11.338 E(SANI)=30.592 | ------------------------------------------------------------------------------- NBONDS: found 767118 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2585.292 E(kin)=8699.923 temperature=504.523 | | Etotal =-11285.215 grad(E)=34.189 E(BOND)=2523.950 E(ANGL)=2397.596 | | E(DIHE)=2086.248 E(IMPR)=1849.941 E(VDW )=180.651 E(ELEC)=-20377.471 | | E(HARM)=0.000 E(CDIH)=3.632 E(NOE )=19.328 E(SANI)=30.909 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2612.522 E(kin)=8659.581 temperature=502.184 | | Etotal =-11272.103 grad(E)=34.263 E(BOND)=2451.403 E(ANGL)=2512.981 | | E(DIHE)=2062.316 E(IMPR)=1814.321 E(VDW )=161.938 E(ELEC)=-20332.463 | | E(HARM)=0.000 E(CDIH)=9.568 E(NOE )=15.585 E(SANI)=32.247 | ------------------------------------------------------------------------------- NBONDS: found 767370 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2643.801 E(kin)=8653.004 temperature=501.802 | | Etotal =-11296.805 grad(E)=34.253 E(BOND)=2550.049 E(ANGL)=2340.128 | | E(DIHE)=2083.376 E(IMPR)=1837.753 E(VDW )=197.291 E(ELEC)=-20341.547 | | E(HARM)=0.000 E(CDIH)=5.197 E(NOE )=8.685 E(SANI)=22.263 | ------------------------------------------------------------------------------- NBONDS: found 767895 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2682.554 E(kin)=8625.174 temperature=500.188 | | Etotal =-11307.728 grad(E)=34.340 E(BOND)=2519.033 E(ANGL)=2334.192 | | E(DIHE)=2068.076 E(IMPR)=1826.236 E(VDW )=168.755 E(ELEC)=-20272.364 | | E(HARM)=0.000 E(CDIH)=8.294 E(NOE )=12.753 E(SANI)=27.299 | ------------------------------------------------------------------------------- NBONDS: found 767980 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2684.215 E(kin)=8590.021 temperature=498.150 | | Etotal =-11274.236 grad(E)=34.420 E(BOND)=2546.307 E(ANGL)=2351.481 | | E(DIHE)=2066.682 E(IMPR)=1829.603 E(VDW )=156.612 E(ELEC)=-20262.637 | | E(HARM)=0.000 E(CDIH)=4.263 E(NOE )=12.899 E(SANI)=20.554 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 0.996300 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : -0.04464 -0.00270 -0.03473 ang. mom. [amu A/ps] :-169077.53931-161446.69458 57146.24099 kin. ener. [Kcal/mol] : 2.21646 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=-1697.670 E(kin)=8310.018 temperature=481.912 | | Etotal =-10007.688 grad(E)=35.043 E(BOND)=2546.307 E(ANGL)=2699.906 | | E(DIHE)=2066.682 E(IMPR)=2744.405 E(VDW )=156.612 E(ELEC)=-20262.637 | | E(HARM)=0.000 E(CDIH)=4.263 E(NOE )=12.899 E(SANI)=23.875 | ------------------------------------------------------------------------------- NBONDS: found 768058 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1957.093 E(kin)=8494.680 temperature=492.621 | | Etotal =-10451.773 grad(E)=34.064 E(BOND)=2500.539 E(ANGL)=2384.576 | | E(DIHE)=2085.456 E(IMPR)=2617.922 E(VDW )=183.003 E(ELEC)=-20267.398 | | E(HARM)=0.000 E(CDIH)=6.562 E(NOE )=13.374 E(SANI)=24.193 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-2105.347 E(kin)=8305.856 temperature=481.671 | | Etotal =-10411.203 grad(E)=34.474 E(BOND)=2496.271 E(ANGL)=2524.271 | | E(DIHE)=2073.532 E(IMPR)=2623.741 E(VDW )=192.588 E(ELEC)=-20364.138 | | E(HARM)=0.000 E(CDIH)=7.450 E(NOE )=11.651 E(SANI)=23.431 | ------------------------------------------------------------------------------- NBONDS: found 768195 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-2254.143 E(kin)=8428.249 temperature=488.768 | | Etotal =-10682.392 grad(E)=33.893 E(BOND)=2469.913 E(ANGL)=2329.651 | | E(DIHE)=2067.524 E(IMPR)=2669.067 E(VDW )=154.260 E(ELEC)=-20416.451 | | E(HARM)=0.000 E(CDIH)=5.392 E(NOE )=8.823 E(SANI)=29.429 | ------------------------------------------------------------------------------- NBONDS: found 768367 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2333.873 E(kin)=8194.940 temperature=475.238 | | Etotal =-10528.813 grad(E)=34.074 E(BOND)=2553.909 E(ANGL)=2438.336 | | E(DIHE)=2064.237 E(IMPR)=2629.550 E(VDW )=206.430 E(ELEC)=-20461.411 | | E(HARM)=0.000 E(CDIH)=3.428 E(NOE )=7.410 E(SANI)=29.299 | ------------------------------------------------------------------------------- NBONDS: found 768440 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2426.756 E(kin)=8263.489 temperature=479.214 | | Etotal =-10690.245 grad(E)=34.137 E(BOND)=2488.804 E(ANGL)=2362.886 | | E(DIHE)=2046.837 E(IMPR)=2602.206 E(VDW )=197.787 E(ELEC)=-20432.024 | | E(HARM)=0.000 E(CDIH)=9.095 E(NOE )=6.221 E(SANI)=27.943 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2485.821 E(kin)=8218.827 temperature=476.624 | | Etotal =-10704.647 grad(E)=33.675 E(BOND)=2509.095 E(ANGL)=2352.089 | | E(DIHE)=2055.910 E(IMPR)=2619.211 E(VDW )=138.844 E(ELEC)=-20419.038 | | E(HARM)=0.000 E(CDIH)=3.034 E(NOE )=8.673 E(SANI)=27.535 | ------------------------------------------------------------------------------- NBONDS: found 768682 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2529.173 E(kin)=8228.139 temperature=477.164 | | Etotal =-10757.311 grad(E)=33.872 E(BOND)=2500.589 E(ANGL)=2339.213 | | E(DIHE)=2069.366 E(IMPR)=2634.295 E(VDW )=186.137 E(ELEC)=-20537.582 | | E(HARM)=0.000 E(CDIH)=7.549 E(NOE )=14.983 E(SANI)=28.139 | ------------------------------------------------------------------------------- NBONDS: found 768755 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2534.475 E(kin)=8089.185 temperature=469.105 | | Etotal =-10623.660 grad(E)=34.051 E(BOND)=2553.368 E(ANGL)=2486.360 | | E(DIHE)=2053.242 E(IMPR)=2606.128 E(VDW )=218.482 E(ELEC)=-20598.328 | | E(HARM)=0.000 E(CDIH)=2.571 E(NOE )=21.749 E(SANI)=32.769 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 0.987591 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : -0.02515 -0.00615 0.04356 ang. mom. [amu A/ps] : 51398.51954 432577.33718 493464.17246 kin. ener. [Kcal/mol] : 1.77540 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=-1277.727 E(kin)=7660.544 temperature=444.248 | | Etotal =-8938.270 grad(E)=34.791 E(BOND)=2553.368 E(ANGL)=2863.390 | | E(DIHE)=2053.242 E(IMPR)=3909.192 E(VDW )=218.482 E(ELEC)=-20598.328 | | E(HARM)=0.000 E(CDIH)=2.571 E(NOE )=21.749 E(SANI)=38.064 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-1575.495 E(kin)=8096.870 temperature=469.551 | | Etotal =-9672.365 grad(E)=33.236 E(BOND)=2512.395 E(ANGL)=2397.037 | | E(DIHE)=2043.502 E(IMPR)=3702.878 E(VDW )=230.752 E(ELEC)=-20609.945 | | E(HARM)=0.000 E(CDIH)=3.197 E(NOE )=17.903 E(SANI)=29.916 | ------------------------------------------------------------------------------- NBONDS: found 769401 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-1758.741 E(kin)=7878.061 temperature=456.862 | | Etotal =-9636.801 grad(E)=33.875 E(BOND)=2409.706 E(ANGL)=2494.061 | | E(DIHE)=2052.702 E(IMPR)=3709.479 E(VDW )=260.324 E(ELEC)=-20616.160 | | E(HARM)=0.000 E(CDIH)=0.587 E(NOE )=21.306 E(SANI)=31.194 | ------------------------------------------------------------------------------- NBONDS: found 769918 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1930.591 E(kin)=7990.773 temperature=463.398 | | Etotal =-9921.364 grad(E)=33.156 E(BOND)=2342.164 E(ANGL)=2355.954 | | E(DIHE)=2039.094 E(IMPR)=3762.742 E(VDW )=208.455 E(ELEC)=-20678.598 | | E(HARM)=0.000 E(CDIH)=6.116 E(NOE )=16.856 E(SANI)=25.851 | ------------------------------------------------------------------------------- NBONDS: found 770543 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2021.439 E(kin)=7825.804 temperature=453.832 | | Etotal =-9847.243 grad(E)=32.976 E(BOND)=2406.157 E(ANGL)=2467.560 | | E(DIHE)=2025.666 E(IMPR)=3688.194 E(VDW )=264.423 E(ELEC)=-20739.879 | | E(HARM)=0.000 E(CDIH)=1.100 E(NOE )=15.043 E(SANI)=24.492 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-2115.110 E(kin)=7809.405 temperature=452.881 | | Etotal =-9924.515 grad(E)=33.246 E(BOND)=2339.546 E(ANGL)=2442.612 | | E(DIHE)=2030.007 E(IMPR)=3729.626 E(VDW )=281.679 E(ELEC)=-20790.606 | | E(HARM)=0.000 E(CDIH)=7.245 E(NOE )=9.647 E(SANI)=25.729 | ------------------------------------------------------------------------------- NBONDS: found 770852 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-2102.281 E(kin)=7742.973 temperature=449.028 | | Etotal =-9845.255 grad(E)=33.072 E(BOND)=2352.938 E(ANGL)=2467.158 | | E(DIHE)=2044.694 E(IMPR)=3688.658 E(VDW )=261.949 E(ELEC)=-20703.402 | | E(HARM)=0.000 E(CDIH)=6.400 E(NOE )=9.842 E(SANI)=26.506 | ------------------------------------------------------------------------------- NBONDS: found 771235 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-2134.011 E(kin)=7835.766 temperature=454.409 | | Etotal =-9969.778 grad(E)=32.995 E(BOND)=2397.594 E(ANGL)=2369.884 | | E(DIHE)=2032.682 E(IMPR)=3697.875 E(VDW )=178.169 E(ELEC)=-20678.894 | | E(HARM)=0.000 E(CDIH)=4.071 E(NOE )=3.298 E(SANI)=25.544 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-2165.619 E(kin)=7690.932 temperature=446.010 | | Etotal =-9856.551 grad(E)=33.627 E(BOND)=2460.313 E(ANGL)=2362.013 | | E(DIHE)=2040.637 E(IMPR)=3769.600 E(VDW )=189.636 E(ELEC)=-20717.717 | | E(HARM)=0.000 E(CDIH)=5.372 E(NOE )=9.237 E(SANI)=24.358 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 0.991134 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.00552 -0.00584 0.00264 ang. mom. [amu A/ps] : 131345.68590 105547.79979 360699.26431 kin. ener. [Kcal/mol] : 0.04946 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=-389.715 E(kin)=7212.345 temperature=418.256 | | Etotal =-7602.060 grad(E)=34.568 E(BOND)=2460.313 E(ANGL)=2727.768 | | E(DIHE)=2040.637 E(IMPR)=5654.400 E(VDW )=189.636 E(ELEC)=-20717.717 | | E(HARM)=0.000 E(CDIH)=5.372 E(NOE )=9.237 E(SANI)=28.294 | ------------------------------------------------------------------------------- NBONDS: found 771487 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-649.666 E(kin)=7562.565 temperature=438.566 | | Etotal =-8212.232 grad(E)=33.606 E(BOND)=2445.245 E(ANGL)=2650.843 | | E(DIHE)=2065.746 E(IMPR)=5187.678 E(VDW )=186.149 E(ELEC)=-20794.825 | | E(HARM)=0.000 E(CDIH)=6.393 E(NOE )=11.619 E(SANI)=28.919 | ------------------------------------------------------------------------------- NBONDS: found 771642 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-847.410 E(kin)=7436.626 temperature=431.263 | | Etotal =-8284.036 grad(E)=33.706 E(BOND)=2411.645 E(ANGL)=2549.273 | | E(DIHE)=2036.440 E(IMPR)=5361.619 E(VDW )=214.380 E(ELEC)=-20898.923 | | E(HARM)=0.000 E(CDIH)=7.683 E(NOE )=7.655 E(SANI)=26.192 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1011.069 E(kin)=7446.373 temperature=431.828 | | Etotal =-8457.443 grad(E)=33.342 E(BOND)=2360.524 E(ANGL)=2388.546 | | E(DIHE)=2040.073 E(IMPR)=5371.178 E(VDW )=215.014 E(ELEC)=-20877.881 | | E(HARM)=0.000 E(CDIH)=5.723 E(NOE )=10.770 E(SANI)=28.609 | ------------------------------------------------------------------------------- NBONDS: found 771904 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1037.677 E(kin)=7405.459 temperature=429.455 | | Etotal =-8443.136 grad(E)=32.878 E(BOND)=2301.026 E(ANGL)=2657.121 | | E(DIHE)=2019.790 E(IMPR)=5198.140 E(VDW )=176.162 E(ELEC)=-20840.643 | | E(HARM)=0.000 E(CDIH)=7.845 E(NOE )=9.820 E(SANI)=27.604 | ------------------------------------------------------------------------------- NBONDS: found 772068 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-1116.153 E(kin)=7363.825 temperature=427.041 | | Etotal =-8479.978 grad(E)=33.265 E(BOND)=2284.454 E(ANGL)=2376.202 | | E(DIHE)=2017.142 E(IMPR)=5468.078 E(VDW )=188.263 E(ELEC)=-20853.893 | | E(HARM)=0.000 E(CDIH)=2.124 E(NOE )=7.632 E(SANI)=30.022 | ------------------------------------------------------------------------------- NBONDS: found 772154 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-1158.093 E(kin)=7446.004 temperature=431.806 | | Etotal =-8604.098 grad(E)=32.683 E(BOND)=2346.415 E(ANGL)=2552.238 | | E(DIHE)=2017.186 E(IMPR)=5153.519 E(VDW )=252.547 E(ELEC)=-20963.109 | | E(HARM)=0.000 E(CDIH)=4.834 E(NOE )=6.188 E(SANI)=26.084 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-1243.349 E(kin)=7385.497 temperature=428.297 | | Etotal =-8628.846 grad(E)=33.253 E(BOND)=2330.566 E(ANGL)=2438.497 | | E(DIHE)=2006.500 E(IMPR)=5369.504 E(VDW )=292.770 E(ELEC)=-21110.578 | | E(HARM)=0.000 E(CDIH)=5.608 E(NOE )=12.345 E(SANI)=25.941 | ------------------------------------------------------------------------------- NBONDS: found 772226 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-1323.891 E(kin)=7445.240 temperature=431.762 | | Etotal =-8769.131 grad(E)=32.708 E(BOND)=2366.014 E(ANGL)=2478.424 | | E(DIHE)=2021.136 E(IMPR)=5294.960 E(VDW )=270.774 E(ELEC)=-21241.766 | | E(HARM)=0.000 E(CDIH)=1.989 E(NOE )=7.151 E(SANI)=32.188 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 1.01591 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.00399 0.05038 0.01447 ang. mom. [amu A/ps] :-383279.29721-510050.89299 13473.65128 kin. ener. [Kcal/mol] : 1.91047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=1169.153 E(kin)=6895.859 temperature=399.903 | | Etotal =-5726.706 grad(E)=33.768 E(BOND)=2366.014 E(ANGL)=2868.157 | | E(DIHE)=2021.136 E(IMPR)=7942.451 E(VDW )=270.774 E(ELEC)=-21241.766 | | E(HARM)=0.000 E(CDIH)=1.989 E(NOE )=7.151 E(SANI)=37.389 | ------------------------------------------------------------------------------- NBONDS: found 772716 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=901.214 E(kin)=7150.185 temperature=414.651 | | Etotal =-6248.971 grad(E)=32.109 E(BOND)=2307.439 E(ANGL)=2899.674 | | E(DIHE)=2029.894 E(IMPR)=7337.798 E(VDW )=256.207 E(ELEC)=-21121.876 | | E(HARM)=0.000 E(CDIH)=4.856 E(NOE )=8.167 E(SANI)=28.871 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=775.006 E(kin)=6914.253 temperature=400.969 | | Etotal =-6139.247 grad(E)=32.710 E(BOND)=2264.872 E(ANGL)=2539.904 | | E(DIHE)=2030.661 E(IMPR)=7768.265 E(VDW )=253.658 E(ELEC)=-21042.150 | | E(HARM)=0.000 E(CDIH)=2.958 E(NOE )=12.171 E(SANI)=30.413 | ------------------------------------------------------------------------------- NBONDS: found 772997 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=688.765 E(kin)=6995.163 temperature=405.661 | | Etotal =-6306.398 grad(E)=31.913 E(BOND)=2190.096 E(ANGL)=2821.092 | | E(DIHE)=2023.788 E(IMPR)=7434.859 E(VDW )=230.367 E(ELEC)=-21054.521 | | E(HARM)=0.000 E(CDIH)=7.927 E(NOE )=9.154 E(SANI)=30.840 | ------------------------------------------------------------------------------- NBONDS: found 773201 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=611.914 E(kin)=7018.279 temperature=407.002 | | Etotal =-6406.364 grad(E)=32.105 E(BOND)=2217.772 E(ANGL)=2542.374 | | E(DIHE)=2020.649 E(IMPR)=7646.906 E(VDW )=194.051 E(ELEC)=-21061.162 | | E(HARM)=0.000 E(CDIH)=3.473 E(NOE )=7.332 E(SANI)=22.241 | ------------------------------------------------------------------------------- NBONDS: found 773455 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=532.545 E(kin)=6985.801 temperature=405.118 | | Etotal =-6453.256 grad(E)=32.252 E(BOND)=2249.619 E(ANGL)=2686.636 | | E(DIHE)=2029.978 E(IMPR)=7528.018 E(VDW )=174.859 E(ELEC)=-21160.454 | | E(HARM)=0.000 E(CDIH)=5.417 E(NOE )=8.960 E(SANI)=23.711 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=501.568 E(kin)=6857.308 temperature=397.667 | | Etotal =-6355.741 grad(E)=31.858 E(BOND)=2274.771 E(ANGL)=2763.686 | | E(DIHE)=2029.944 E(IMPR)=7485.392 E(VDW )=168.160 E(ELEC)=-21118.010 | | E(HARM)=0.000 E(CDIH)=4.076 E(NOE )=11.514 E(SANI)=24.725 | ------------------------------------------------------------------------------- NBONDS: found 773878 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=504.342 E(kin)=6915.700 temperature=401.053 | | Etotal =-6411.358 grad(E)=32.105 E(BOND)=2239.164 E(ANGL)=2571.014 | | E(DIHE)=2031.210 E(IMPR)=7691.755 E(VDW )=181.200 E(ELEC)=-21165.244 | | E(HARM)=0.000 E(CDIH)=4.361 E(NOE )=10.691 E(SANI)=24.491 | ------------------------------------------------------------------------------- NBONDS: found 774438 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=481.628 E(kin)=6895.012 temperature=399.853 | | Etotal =-6413.384 grad(E)=32.594 E(BOND)=2252.840 E(ANGL)=2796.697 | | E(DIHE)=2038.885 E(IMPR)=7419.091 E(VDW )=253.656 E(ELEC)=-21210.217 | | E(HARM)=0.000 E(CDIH)=4.431 E(NOE )=6.202 E(SANI)=25.031 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 0.999634 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : -0.02307 0.00630 -0.02394 ang. mom. [amu A/ps] : 147151.73439-158224.45980 271849.52127 kin. ener. [Kcal/mol] : 0.79145 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=4285.810 E(kin)=6529.138 temperature=378.636 | | Etotal =-2243.328 grad(E)=33.872 E(BOND)=2252.840 E(ANGL)=3253.183 | | E(DIHE)=2038.885 E(IMPR)=11128.617 E(VDW )=253.656 E(ELEC)=-21210.217 | | E(HARM)=0.000 E(CDIH)=4.431 E(NOE )=6.202 E(SANI)=29.075 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=3980.519 E(kin)=6754.348 temperature=391.696 | | Etotal =-2773.829 grad(E)=32.250 E(BOND)=2280.395 E(ANGL)=3279.183 | | E(DIHE)=2047.740 E(IMPR)=10553.983 E(VDW )=217.535 E(ELEC)=-21190.626 | | E(HARM)=0.000 E(CDIH)=3.516 E(NOE )=7.269 E(SANI)=27.176 | ------------------------------------------------------------------------------- NBONDS: found 774519 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=3778.929 E(kin)=6533.010 temperature=378.860 | | Etotal =-2754.081 grad(E)=33.048 E(BOND)=2295.095 E(ANGL)=2965.141 | | E(DIHE)=2038.036 E(IMPR)=10900.676 E(VDW )=221.222 E(ELEC)=-21211.412 | | E(HARM)=0.000 E(CDIH)=3.363 E(NOE )=5.317 E(SANI)=28.482 | ------------------------------------------------------------------------------- NBONDS: found 774507 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=3617.007 E(kin)=6579.507 temperature=381.557 | | Etotal =-2962.499 grad(E)=32.009 E(BOND)=2244.137 E(ANGL)=3248.747 | | E(DIHE)=2056.919 E(IMPR)=10562.407 E(VDW )=237.458 E(ELEC)=-21351.935 | | E(HARM)=0.000 E(CDIH)=6.109 E(NOE )=5.150 E(SANI)=28.508 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=3499.146 E(kin)=6610.744 temperature=383.368 | | Etotal =-3111.598 grad(E)=31.954 E(BOND)=2172.545 E(ANGL)=2941.984 | | E(DIHE)=2031.411 E(IMPR)=10853.937 E(VDW )=248.499 E(ELEC)=-21397.370 | | E(HARM)=0.000 E(CDIH)=0.871 E(NOE )=8.203 E(SANI)=28.321 | ------------------------------------------------------------------------------- NBONDS: found 774730 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=3411.199 E(kin)=6576.496 temperature=381.382 | | Etotal =-3165.298 grad(E)=31.769 E(BOND)=2158.634 E(ANGL)=3185.106 | | E(DIHE)=2045.341 E(IMPR)=10548.634 E(VDW )=253.362 E(ELEC)=-21394.415 | | E(HARM)=0.000 E(CDIH)=3.705 E(NOE )=9.052 E(SANI)=25.284 | ------------------------------------------------------------------------------- NBONDS: found 774796 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=3374.502 E(kin)=6484.318 temperature=376.037 | | Etotal =-3109.816 grad(E)=32.225 E(BOND)=2214.982 E(ANGL)=2863.464 | | E(DIHE)=2008.524 E(IMPR)=10839.086 E(VDW )=281.209 E(ELEC)=-21354.815 | | E(HARM)=0.000 E(CDIH)=1.351 E(NOE )=10.359 E(SANI)=26.025 | ------------------------------------------------------------------------------- NBONDS: found 775017 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=3346.766 E(kin)=6604.529 temperature=383.008 | | Etotal =-3257.762 grad(E)=31.445 E(BOND)=2114.232 E(ANGL)=3179.833 | | E(DIHE)=2010.105 E(IMPR)=10575.972 E(VDW )=300.206 E(ELEC)=-21480.749 | | E(HARM)=0.000 E(CDIH)=1.727 E(NOE )=12.375 E(SANI)=28.537 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=3288.596 E(kin)=6503.073 temperature=377.124 | | Etotal =-3214.477 grad(E)=32.165 E(BOND)=2169.276 E(ANGL)=2961.935 | | E(DIHE)=1997.571 E(IMPR)=10834.774 E(VDW )=308.204 E(ELEC)=-21534.996 | | E(HARM)=0.000 E(CDIH)=2.422 E(NOE )=18.724 E(SANI)=27.612 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 1.00566 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.03677 0.03186 -0.04144 ang. mom. [amu A/ps] :-115082.80570-266762.54795 -14946.58034 kin. ener. [Kcal/mol] : 2.82379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=8777.298 E(kin)=6071.729 temperature=352.110 | | Etotal =2705.569 grad(E)=33.937 E(BOND)=2169.276 E(ANGL)=3460.123 | | E(DIHE)=1997.571 E(IMPR)=16252.171 E(VDW )=308.204 E(ELEC)=-21534.996 | | E(HARM)=0.000 E(CDIH)=2.422 E(NOE )=18.724 E(SANI)=32.074 | ------------------------------------------------------------------------------- NBONDS: found 775113 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=8488.331 E(kin)=6289.700 temperature=364.750 | | Etotal =2198.631 grad(E)=32.151 E(BOND)=2217.123 E(ANGL)=4900.660 | | E(DIHE)=2022.822 E(IMPR)=14222.706 E(VDW )=309.347 E(ELEC)=-21518.025 | | E(HARM)=0.000 E(CDIH)=3.323 E(NOE )=13.384 E(SANI)=27.290 | ------------------------------------------------------------------------------- NBONDS: found 774686 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=8268.153 E(kin)=6163.010 temperature=357.403 | | Etotal =2105.143 grad(E)=32.591 E(BOND)=2242.247 E(ANGL)=3266.753 | | E(DIHE)=2007.469 E(IMPR)=15807.986 E(VDW )=271.430 E(ELEC)=-21529.305 | | E(HARM)=0.000 E(CDIH)=0.249 E(NOE )=12.328 E(SANI)=25.985 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=8116.223 E(kin)=6176.583 temperature=358.190 | | Etotal =1939.640 grad(E)=31.816 E(BOND)=2158.731 E(ANGL)=4513.397 | | E(DIHE)=2020.323 E(IMPR)=14495.658 E(VDW )=236.095 E(ELEC)=-21520.023 | | E(HARM)=0.000 E(CDIH)=2.351 E(NOE )=6.856 E(SANI)=26.253 | ------------------------------------------------------------------------------- NBONDS: found 774478 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=7977.729 E(kin)=6153.711 temperature=356.864 | | Etotal =1824.018 grad(E)=31.889 E(BOND)=2199.780 E(ANGL)=3339.217 | | E(DIHE)=2028.693 E(IMPR)=15583.507 E(VDW )=242.120 E(ELEC)=-21602.441 | | E(HARM)=0.000 E(CDIH)=3.297 E(NOE )=4.004 E(SANI)=25.842 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=7891.272 E(kin)=6098.653 temperature=353.671 | | Etotal =1792.619 grad(E)=31.859 E(BOND)=2143.394 E(ANGL)=4314.019 | | E(DIHE)=2041.942 E(IMPR)=14629.690 E(VDW )=218.772 E(ELEC)=-21592.939 | | E(HARM)=0.000 E(CDIH)=5.079 E(NOE )=7.544 E(SANI)=25.119 | ------------------------------------------------------------------------------- NBONDS: found 774338 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=7821.980 E(kin)=6060.720 temperature=351.471 | | Etotal =1761.260 grad(E)=31.807 E(BOND)=2273.397 E(ANGL)=3521.989 | | E(DIHE)=2030.390 E(IMPR)=15381.851 E(VDW )=248.137 E(ELEC)=-21732.626 | | E(HARM)=0.000 E(CDIH)=7.461 E(NOE )=3.210 E(SANI)=27.452 | ------------------------------------------------------------------------------- NBONDS: found 774299 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=7780.436 E(kin)=6085.785 temperature=352.925 | | Etotal =1694.651 grad(E)=31.417 E(BOND)=2087.835 E(ANGL)=4082.137 | | E(DIHE)=2029.355 E(IMPR)=14949.756 E(VDW )=272.812 E(ELEC)=-21766.405 | | E(HARM)=0.000 E(CDIH)=3.753 E(NOE )=7.077 E(SANI)=28.330 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=7728.145 E(kin)=6114.085 temperature=354.566 | | Etotal =1614.061 grad(E)=31.314 E(BOND)=2210.592 E(ANGL)=3823.697 | | E(DIHE)=2026.619 E(IMPR)=15069.000 E(VDW )=348.779 E(ELEC)=-21900.340 | | E(HARM)=0.000 E(CDIH)=3.962 E(NOE )=4.965 E(SANI)=26.784 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 1.01305 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : -0.01570 0.01397 -0.00932 ang. mom. [amu A/ps] :-149834.43729-120399.45562 268138.69843 kin. ener. [Kcal/mol] : 0.36544 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=15325.061 E(kin)=5525.984 temperature=320.461 | | Etotal =9799.076 grad(E)=33.287 E(BOND)=2210.592 E(ANGL)=4499.938 | | E(DIHE)=2026.619 E(IMPR)=22573.447 E(VDW )=348.779 E(ELEC)=-21900.340 | | E(HARM)=0.000 E(CDIH)=3.962 E(NOE )=4.965 E(SANI)=31.112 | ------------------------------------------------------------------------------- NBONDS: found 774575 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=15068.414 E(kin)=5830.114 temperature=338.098 | | Etotal =9238.300 grad(E)=31.363 E(BOND)=2216.903 E(ANGL)=6453.341 | | E(DIHE)=2057.424 E(IMPR)=20007.754 E(VDW )=295.192 E(ELEC)=-21835.328 | | E(HARM)=0.000 E(CDIH)=3.855 E(NOE )=9.194 E(SANI)=29.965 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=14885.022 E(kin)=5747.008 temperature=333.279 | | Etotal =9138.014 grad(E)=31.681 E(BOND)=2276.912 E(ANGL)=4616.702 | | E(DIHE)=2037.561 E(IMPR)=21739.052 E(VDW )=333.493 E(ELEC)=-21904.508 | | E(HARM)=0.000 E(CDIH)=2.748 E(NOE )=9.568 E(SANI)=26.486 | ------------------------------------------------------------------------------- NBONDS: found 775096 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=14761.942 E(kin)=5768.911 temperature=334.549 | | Etotal =8993.031 grad(E)=31.211 E(BOND)=2061.722 E(ANGL)=5514.764 | | E(DIHE)=2048.888 E(IMPR)=20866.282 E(VDW )=332.572 E(ELEC)=-21869.123 | | E(HARM)=0.000 E(CDIH)=5.218 E(NOE )=7.362 E(SANI)=25.345 | ------------------------------------------------------------------------------- NBONDS: found 775336 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=14674.200 E(kin)=5706.329 temperature=330.920 | | Etotal =8967.871 grad(E)=31.294 E(BOND)=2236.320 E(ANGL)=5385.226 | | E(DIHE)=2036.536 E(IMPR)=20898.853 E(VDW )=292.634 E(ELEC)=-21920.474 | | E(HARM)=0.000 E(CDIH)=2.383 E(NOE )=5.938 E(SANI)=30.453 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=14597.669 E(kin)=5672.562 temperature=328.961 | | Etotal =8925.107 grad(E)=31.113 E(BOND)=2198.269 E(ANGL)=4825.788 | | E(DIHE)=2032.907 E(IMPR)=21472.957 E(VDW )=295.879 E(ELEC)=-21943.488 | | E(HARM)=0.000 E(CDIH)=0.916 E(NOE )=8.569 E(SANI)=33.311 | ------------------------------------------------------------------------------- NBONDS: found 776012 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=14543.598 E(kin)=5634.888 temperature=326.777 | | Etotal =8908.711 grad(E)=30.796 E(BOND)=2153.203 E(ANGL)=5941.528 | | E(DIHE)=2039.418 E(IMPR)=20429.909 E(VDW )=340.868 E(ELEC)=-22038.570 | | E(HARM)=0.000 E(CDIH)=3.376 E(NOE )=6.576 E(SANI)=32.402 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=14486.829 E(kin)=5644.046 temperature=327.308 | | Etotal =8842.783 grad(E)=30.683 E(BOND)=2111.296 E(ANGL)=4664.129 | | E(DIHE)=2010.324 E(IMPR)=21825.928 E(VDW )=331.113 E(ELEC)=-22143.917 | | E(HARM)=0.000 E(CDIH)=0.377 E(NOE )=11.963 E(SANI)=31.570 | ------------------------------------------------------------------------------- NBONDS: found 776801 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=14454.162 E(kin)=5584.442 temperature=323.851 | | Etotal =8869.720 grad(E)=31.156 E(BOND)=2218.525 E(ANGL)=5985.061 | | E(DIHE)=2016.884 E(IMPR)=20403.121 E(VDW )=382.396 E(ELEC)=-22189.890 | | E(HARM)=0.000 E(CDIH)=2.259 E(NOE )=17.689 E(SANI)=33.676 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 0.996465 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.01529 0.00152 0.01463 ang. mom. [amu A/ps] :-180677.28457 329346.58682 -54368.58462 kin. ener. [Kcal/mol] : 0.31118 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=25388.069 E(kin)=5234.019 temperature=303.530 | | Etotal =20154.050 grad(E)=33.443 E(BOND)=2218.525 E(ANGL)=7100.904 | | E(DIHE)=2016.884 E(IMPR)=30566.166 E(VDW )=382.396 E(ELEC)=-22189.890 | | E(HARM)=0.000 E(CDIH)=2.259 E(NOE )=17.689 E(SANI)=39.117 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=25088.440 E(kin)=5448.191 temperature=315.950 | | Etotal =19640.249 grad(E)=31.419 E(BOND)=2399.247 E(ANGL)=8575.691 | | E(DIHE)=2034.376 E(IMPR)=28394.126 E(VDW )=365.723 E(ELEC)=-22178.409 | | E(HARM)=0.000 E(CDIH)=0.072 E(NOE )=13.448 E(SANI)=35.975 | ------------------------------------------------------------------------------- NBONDS: found 777136 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=24900.107 E(kin)=5356.963 temperature=310.659 | | Etotal =19543.144 grad(E)=31.674 E(BOND)=2331.573 E(ANGL)=7976.968 | | E(DIHE)=2036.370 E(IMPR)=28945.705 E(VDW )=349.087 E(ELEC)=-22143.396 | | E(HARM)=0.000 E(CDIH)=2.010 E(NOE )=7.143 E(SANI)=37.685 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=24740.772 E(kin)=5333.699 temperature=309.310 | | Etotal =19407.073 grad(E)=31.128 E(BOND)=2302.495 E(ANGL)=7293.022 | | E(DIHE)=2041.330 E(IMPR)=29629.100 E(VDW )=350.870 E(ELEC)=-22258.041 | | E(HARM)=0.000 E(CDIH)=0.536 E(NOE )=8.211 E(SANI)=39.549 | ------------------------------------------------------------------------------- NBONDS: found 777474 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=24623.229 E(kin)=5262.512 temperature=305.182 | | Etotal =19360.717 grad(E)=31.266 E(BOND)=2209.717 E(ANGL)=8459.080 | | E(DIHE)=2042.873 E(IMPR)=28545.186 E(VDW )=335.562 E(ELEC)=-22278.692 | | E(HARM)=0.000 E(CDIH)=1.736 E(NOE )=9.065 E(SANI)=36.191 | ------------------------------------------------------------------------------- NBONDS: found 777815 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=24528.229 E(kin)=5282.110 temperature=306.318 | | Etotal =19246.119 grad(E)=31.129 E(BOND)=2306.858 E(ANGL)=7525.703 | | E(DIHE)=2037.713 E(IMPR)=29313.458 E(VDW )=353.606 E(ELEC)=-22337.686 | | E(HARM)=0.000 E(CDIH)=3.868 E(NOE )=8.813 E(SANI)=33.788 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=24459.229 E(kin)=5222.152 temperature=302.841 | | Etotal =19237.078 grad(E)=31.203 E(BOND)=2382.108 E(ANGL)=7649.513 | | E(DIHE)=2030.348 E(IMPR)=29112.013 E(VDW )=368.770 E(ELEC)=-22345.835 | | E(HARM)=0.000 E(CDIH)=2.212 E(NOE )=6.065 E(SANI)=31.884 | ------------------------------------------------------------------------------- NBONDS: found 778102 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=24425.440 E(kin)=5208.759 temperature=302.065 | | Etotal =19216.681 grad(E)=30.952 E(BOND)=2211.687 E(ANGL)=8317.706 | | E(DIHE)=2032.718 E(IMPR)=28686.563 E(VDW )=360.812 E(ELEC)=-22434.387 | | E(HARM)=0.000 E(CDIH)=3.282 E(NOE )=7.849 E(SANI)=30.450 | ------------------------------------------------------------------------------- NBONDS: found 778758 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=24370.932 E(kin)=5230.556 temperature=303.329 | | Etotal =19140.376 grad(E)=31.037 E(BOND)=2336.957 E(ANGL)=7376.063 | | E(DIHE)=2021.752 E(IMPR)=29468.147 E(VDW )=345.379 E(ELEC)=-22449.864 | | E(HARM)=0.000 E(CDIH)=2.048 E(NOE )=6.233 E(SANI)=33.660 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 1.01110 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.00595 -0.03624 0.00974 ang. mom. [amu A/ps] :-134051.20527 84534.61631 123025.11330 kin. ener. [Kcal/mol] : 0.99808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=40030.037 E(kin)=4796.204 temperature=278.140 | | Etotal =35233.833 grad(E)=35.530 E(BOND)=2336.957 E(ANGL)=8772.149 | | E(DIHE)=2021.752 E(IMPR)=44160.078 E(VDW )=345.379 E(ELEC)=-22449.864 | | E(HARM)=0.000 E(CDIH)=2.048 E(NOE )=6.233 E(SANI)=39.098 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=39594.027 E(kin)=5166.795 temperature=299.631 | | Etotal =34427.233 grad(E)=32.257 E(BOND)=2701.199 E(ANGL)=14210.948 | | E(DIHE)=2037.179 E(IMPR)=37531.653 E(VDW )=394.624 E(ELEC)=-22495.337 | | E(HARM)=0.000 E(CDIH)=2.588 E(NOE )=5.600 E(SANI)=38.779 | ------------------------------------------------------------------------------- NBONDS: found 778823 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=39283.219 E(kin)=5094.217 temperature=295.422 | | Etotal =34189.002 grad(E)=32.027 E(BOND)=2355.705 E(ANGL)=15225.709 | | E(DIHE)=2045.291 E(IMPR)=36589.137 E(VDW )=422.776 E(ELEC)=-22498.065 | | E(HARM)=0.000 E(CDIH)=3.449 E(NOE )=6.469 E(SANI)=38.531 | ------------------------------------------------------------------------------- NBONDS: found 778937 intra-atom interactions NBONDS: found 779043 intra-atom interactions NBONDS: found 779127 intra-atom interactions NBONDS: found 779228 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=37986.134 E(kin)=6837.911 temperature=396.542 | | Etotal =31148.223 grad(E)=38.063 E(BOND)=3253.206 E(ANGL)=13291.213 | | E(DIHE)=2080.507 E(IMPR)=34506.037 E(VDW )=517.664 E(ELEC)=-22551.110 | | E(HARM)=0.000 E(CDIH)=1.541 E(NOE )=10.377 E(SANI)=38.790 | ------------------------------------------------------------------------------- NBONDS: found 779206 intra-atom interactions NBONDS: found 779230 intra-atom interactions NBONDS: found 779354 intra-atom interactions NBONDS: found 779334 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=33944.590 E(kin)=9852.439 temperature=571.360 | | Etotal =24092.152 grad(E)=45.856 E(BOND)=3870.542 E(ANGL)=14703.503 | | E(DIHE)=2099.710 E(IMPR)=25444.177 E(VDW )=586.752 E(ELEC)=-22680.636 | | E(HARM)=0.000 E(CDIH)=1.203 E(NOE )=26.717 E(SANI)=40.182 | ------------------------------------------------------------------------------- NBONDS: found 779383 intra-atom interactions NBONDS: found 779527 intra-atom interactions NBONDS: found 779472 intra-atom interactions NBONDS: found 779527 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=27379.299 E(kin)=13006.572 temperature=754.273 | | Etotal =14372.727 grad(E)=52.004 E(BOND)=4003.012 E(ANGL)=13743.779 | | E(DIHE)=2131.686 E(IMPR)=16699.585 E(VDW )=653.183 E(ELEC)=-22936.202 | | E(HARM)=0.000 E(CDIH)=5.275 E(NOE )=32.334 E(SANI)=40.074 | ------------------------------------------------------------------------------- NBONDS: found 779545 intra-atom interactions NBONDS: found 779496 intra-atom interactions NBONDS: found 779721 intra-atom interactions NBONDS: found 779687 intra-atom interactions NBONDS: found 779683 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=19623.488 E(kin)=10957.006 temperature=635.415 | | Etotal =8666.482 grad(E)=59.362 E(BOND)=4547.639 E(ANGL)=11050.671 | | E(DIHE)=2116.318 E(IMPR)=13507.420 E(VDW )=497.392 E(ELEC)=-23123.782 | | E(HARM)=0.000 E(CDIH)=5.850 E(NOE )=25.195 E(SANI)=39.777 | ------------------------------------------------------------------------------- NBONDS: found 779736 intra-atom interactions NBONDS: found 779838 intra-atom interactions NBONDS: found 779845 intra-atom interactions NBONDS: found 779961 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=13501.055 E(kin)=9861.116 temperature=571.863 | | Etotal =3639.939 grad(E)=55.172 E(BOND)=4034.075 E(ANGL)=9327.358 | | E(DIHE)=2116.607 E(IMPR)=11102.869 E(VDW )=394.194 E(ELEC)=-23407.403 | | E(HARM)=0.000 E(CDIH)=1.056 E(NOE )=32.979 E(SANI)=38.206 | ------------------------------------------------------------------------------- NBONDS: found 780083 intra-atom interactions NBONDS: found 780219 intra-atom interactions NBONDS: found 780256 intra-atom interactions NBONDS: found 780295 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=8710.506 E(kin)=9072.812 temperature=526.148 | | Etotal =-362.306 grad(E)=52.818 E(BOND)=3835.958 E(ANGL)=8766.289 | | E(DIHE)=2130.008 E(IMPR)=8014.528 E(VDW )=481.093 E(ELEC)=-23645.445 | | E(HARM)=0.000 E(CDIH)=1.860 E(NOE )=14.064 E(SANI)=39.339 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 1.91326 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.00616 -0.00737 0.01977 ang. mom. [amu A/ps] : 172839.82580 16180.33397-163786.26910 kin. ener. [Kcal/mol] : 0.33397 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=9689.506 E(kin)=4350.513 temperature=252.294 | | Etotal =5338.993 grad(E)=59.383 E(BOND)=3835.958 E(ANGL)=10497.624 | | E(DIHE)=2130.008 E(IMPR)=11978.135 E(VDW )=481.093 E(ELEC)=-23645.445 | | E(HARM)=0.000 E(CDIH)=1.860 E(NOE )=14.064 E(SANI)=45.695 | ------------------------------------------------------------------------------- NBONDS: found 780516 intra-atom interactions NBONDS: found 780650 intra-atom interactions NBONDS: found 780668 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=5121.810 E(kin)=9800.722 temperature=568.360 | | Etotal =-4678.913 grad(E)=54.728 E(BOND)=3720.837 E(ANGL)=7715.939 | | E(DIHE)=2133.374 E(IMPR)=4652.288 E(VDW )=567.322 E(ELEC)=-23530.271 | | E(HARM)=0.000 E(CDIH)=2.464 E(NOE )=16.677 E(SANI)=42.458 | ------------------------------------------------------------------------------- NBONDS: found 780587 intra-atom interactions NBONDS: found 780691 intra-atom interactions NBONDS: found 780760 intra-atom interactions NBONDS: found 780826 intra-atom interactions NBONDS: found 780872 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-339.980 E(kin)=9690.083 temperature=561.944 | | Etotal =-10030.063 grad(E)=51.526 E(BOND)=2908.257 E(ANGL)=6303.014 | | E(DIHE)=2163.613 E(IMPR)=1357.822 E(VDW )=619.503 E(ELEC)=-23444.384 | | E(HARM)=0.000 E(CDIH)=2.487 E(NOE )=15.897 E(SANI)=43.728 | ------------------------------------------------------------------------------- NBONDS: found 780923 intra-atom interactions NBONDS: found 781062 intra-atom interactions NBONDS: found 781140 intra-atom interactions NBONDS: found 781361 intra-atom interactions NBONDS: found 781456 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-4847.615 E(kin)=7353.178 temperature=426.423 | | Etotal =-12200.793 grad(E)=52.729 E(BOND)=3203.459 E(ANGL)=4748.004 | | E(DIHE)=2133.284 E(IMPR)=783.611 E(VDW )=523.412 E(ELEC)=-23653.359 | | E(HARM)=0.000 E(CDIH)=6.513 E(NOE )=11.381 E(SANI)=42.903 | ------------------------------------------------------------------------------- NBONDS: found 781489 intra-atom interactions NBONDS: found 781495 intra-atom interactions NBONDS: found 781646 intra-atom interactions NBONDS: found 781758 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7753.235 E(kin)=7175.178 temperature=416.101 | | Etotal =-14928.413 grad(E)=45.434 E(BOND)=2149.020 E(ANGL)=3538.235 | | E(DIHE)=2120.311 E(IMPR)=531.760 E(VDW )=463.929 E(ELEC)=-23786.956 | | E(HARM)=0.000 E(CDIH)=2.553 E(NOE )=10.200 E(SANI)=42.536 | ------------------------------------------------------------------------------- NBONDS: found 781829 intra-atom interactions NBONDS: found 782045 intra-atom interactions NBONDS: found 782118 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-9684.857 E(kin)=5627.487 temperature=326.347 | | Etotal =-15312.344 grad(E)=46.335 E(BOND)=2261.025 E(ANGL)=3259.563 | | E(DIHE)=2089.499 E(IMPR)=516.196 E(VDW )=493.031 E(ELEC)=-23993.756 | | E(HARM)=0.000 E(CDIH)=2.175 E(NOE )=8.397 E(SANI)=51.526 | ------------------------------------------------------------------------------- NBONDS: found 782262 intra-atom interactions NBONDS: found 782540 intra-atom interactions NBONDS: found 782612 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-10933.525 E(kin)=4954.891 temperature=287.342 | | Etotal =-15888.415 grad(E)=43.729 E(BOND)=2377.765 E(ANGL)=2813.929 | | E(DIHE)=2058.372 E(IMPR)=458.470 E(VDW )=525.811 E(ELEC)=-24178.686 | | E(HARM)=0.000 E(CDIH)=2.589 E(NOE )=10.649 E(SANI)=42.685 | ------------------------------------------------------------------------------- NBONDS: found 782922 intra-atom interactions NBONDS: found 783054 intra-atom interactions NBONDS: found 783296 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-11744.131 E(kin)=5168.822 temperature=299.749 | | Etotal =-16912.953 grad(E)=40.197 E(BOND)=2008.976 E(ANGL)=2328.553 | | E(DIHE)=2040.541 E(IMPR)=385.204 E(VDW )=622.258 E(ELEC)=-24358.691 | | E(HARM)=0.000 E(CDIH)=1.963 E(NOE )=10.274 E(SANI)=47.970 | ------------------------------------------------------------------------------- NBONDS: found 783669 intra-atom interactions NBONDS: found 784037 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-12245.792 E(kin)=4788.609 temperature=277.700 | | Etotal =-17034.400 grad(E)=39.617 E(BOND)=2057.619 E(ANGL)=2331.015 | | E(DIHE)=2033.006 E(IMPR)=357.914 E(VDW )=634.187 E(ELEC)=-24504.489 | | E(HARM)=0.000 E(CDIH)=3.702 E(NOE )=5.872 E(SANI)=46.773 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 1.11080 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : -0.01658 0.00772 -0.00127 ang. mom. [amu A/ps] :-223084.36091 55077.86685 63525.97004 kin. ener. [Kcal/mol] : 0.23229 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=-12624.345 E(kin)=3907.996 temperature=226.631 | | Etotal =-16532.341 grad(E)=43.785 E(BOND)=2057.619 E(ANGL)=2782.427 | | E(DIHE)=2033.006 E(IMPR)=401.004 E(VDW )=634.187 E(ELEC)=-24504.489 | | E(HARM)=0.000 E(CDIH)=3.702 E(NOE )=5.872 E(SANI)=54.331 | ------------------------------------------------------------------------------- NBONDS: found 784207 intra-atom interactions -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-13427.358 E(kin)=4100.379 temperature=237.788 | | Etotal =-17527.737 grad(E)=37.530 E(BOND)=1822.697 E(ANGL)=1823.801 | | E(DIHE)=2030.819 E(IMPR)=323.384 E(VDW )=764.886 E(ELEC)=-24350.429 | | E(HARM)=0.000 E(CDIH)=3.115 E(NOE )=6.963 E(SANI)=47.026 | ------------------------------------------------------------------------------- NBONDS: found 784507 intra-atom interactions -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-13614.718 E(kin)=4064.008 temperature=235.679 | | Etotal =-17678.725 grad(E)=34.987 E(BOND)=1647.721 E(ANGL)=1656.454 | | E(DIHE)=2037.813 E(IMPR)=277.374 E(VDW )=810.762 E(ELEC)=-24162.181 | | E(HARM)=0.000 E(CDIH)=1.879 E(NOE )=4.642 E(SANI)=46.810 | ------------------------------------------------------------------------------- NBONDS: found 784780 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-13648.872 E(kin)=4078.235 temperature=236.504 | | Etotal =-17727.107 grad(E)=34.235 E(BOND)=1741.436 E(ANGL)=1415.890 | | E(DIHE)=2038.245 E(IMPR)=344.279 E(VDW )=724.574 E(ELEC)=-24047.856 | | E(HARM)=0.000 E(CDIH)=2.542 E(NOE )=4.024 E(SANI)=49.758 | ------------------------------------------------------------------------------- NBONDS: found 785076 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13668.609 E(kin)=3847.725 temperature=223.136 | | Etotal =-17516.335 grad(E)=36.604 E(BOND)=1749.697 E(ANGL)=1656.438 | | E(DIHE)=2031.574 E(IMPR)=325.875 E(VDW )=653.496 E(ELEC)=-23984.807 | | E(HARM)=0.000 E(CDIH)=3.952 E(NOE )=4.966 E(SANI)=42.474 | ------------------------------------------------------------------------------- NBONDS: found 785582 intra-atom interactions NBONDS: found 785817 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-13725.563 E(kin)=3956.505 temperature=229.444 | | Etotal =-17682.068 grad(E)=35.565 E(BOND)=1764.565 E(ANGL)=1554.215 | | E(DIHE)=2028.979 E(IMPR)=291.991 E(VDW )=620.465 E(ELEC)=-23993.218 | | E(HARM)=0.000 E(CDIH)=2.656 E(NOE )=4.898 E(SANI)=43.381 | ------------------------------------------------------------------------------- NBONDS: found 786225 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-13785.907 E(kin)=4136.551 temperature=239.886 | | Etotal =-17922.458 grad(E)=33.821 E(BOND)=1567.072 E(ANGL)=1563.359 | | E(DIHE)=2027.173 E(IMPR)=299.179 E(VDW )=619.178 E(ELEC)=-24052.608 | | E(HARM)=0.000 E(CDIH)=1.626 E(NOE )=5.660 E(SANI)=46.904 | ------------------------------------------------------------------------------- NBONDS: found 786995 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-13846.821 E(kin)=3806.678 temperature=220.756 | | Etotal =-17653.498 grad(E)=35.956 E(BOND)=1830.579 E(ANGL)=1619.856 | | E(DIHE)=2027.700 E(IMPR)=264.395 E(VDW )=627.641 E(ELEC)=-24077.503 | | E(HARM)=0.000 E(CDIH)=4.834 E(NOE )=6.776 E(SANI)=42.223 | ------------------------------------------------------------------------------- NBONDS: found 787560 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-13943.122 E(kin)=3996.616 temperature=231.771 | | Etotal =-17939.739 grad(E)=34.810 E(BOND)=1730.629 E(ANGL)=1525.148 | | E(DIHE)=2017.132 E(IMPR)=306.176 E(VDW )=633.448 E(ELEC)=-24208.500 | | E(HARM)=0.000 E(CDIH)=4.522 E(NOE )=8.053 E(SANI)=43.654 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 1.03009 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : -0.01385 0.01002 -0.00173 ang. mom. [amu A/ps] :-143118.14641 -39346.36527 17498.16179 kin. ener. [Kcal/mol] : 0.20418 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=-14268.374 E(kin)=3492.430 temperature=202.532 | | Etotal =-17760.805 grad(E)=36.838 E(BOND)=1730.629 E(ANGL)=1697.028 | | E(DIHE)=2017.132 E(IMPR)=306.176 E(VDW )=633.448 E(ELEC)=-24208.500 | | E(HARM)=0.000 E(CDIH)=4.522 E(NOE )=8.053 E(SANI)=50.708 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-14631.958 E(kin)=3466.751 temperature=201.043 | | Etotal =-18098.708 grad(E)=33.381 E(BOND)=1567.882 E(ANGL)=1361.409 | | E(DIHE)=2023.486 E(IMPR)=255.322 E(VDW )=676.908 E(ELEC)=-24040.540 | | E(HARM)=0.000 E(CDIH)=2.288 E(NOE )=4.977 E(SANI)=49.559 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-14700.849 E(kin)=3539.204 temperature=205.244 | | Etotal =-18240.053 grad(E)=32.180 E(BOND)=1416.183 E(ANGL)=1306.433 | | E(DIHE)=2024.373 E(IMPR)=250.105 E(VDW )=700.939 E(ELEC)=-23994.747 | | E(HARM)=0.000 E(CDIH)=0.919 E(NOE )=5.145 E(SANI)=50.596 | ------------------------------------------------------------------------------- NBONDS: found 788115 intra-atom interactions NBONDS: found 788173 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-14719.181 E(kin)=3653.492 temperature=211.872 | | Etotal =-18372.672 grad(E)=30.297 E(BOND)=1475.390 E(ANGL)=1112.503 | | E(DIHE)=2024.041 E(IMPR)=221.221 E(VDW )=698.158 E(ELEC)=-23956.873 | | E(HARM)=0.000 E(CDIH)=1.489 E(NOE )=2.257 E(SANI)=49.140 | ------------------------------------------------------------------------------- NBONDS: found 788314 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14736.587 E(kin)=3537.766 temperature=205.161 | | Etotal =-18274.354 grad(E)=32.107 E(BOND)=1417.053 E(ANGL)=1277.536 | | E(DIHE)=2015.080 E(IMPR)=236.973 E(VDW )=677.572 E(ELEC)=-23952.605 | | E(HARM)=0.000 E(CDIH)=1.239 E(NOE )=4.121 E(SANI)=48.678 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-14771.002 E(kin)=3399.456 temperature=197.140 | | Etotal =-18170.458 grad(E)=32.250 E(BOND)=1562.318 E(ANGL)=1252.744 | | E(DIHE)=2009.366 E(IMPR)=264.373 E(VDW )=712.028 E(ELEC)=-24027.088 | | E(HARM)=0.000 E(CDIH)=1.457 E(NOE )=4.274 E(SANI)=50.070 | ------------------------------------------------------------------------------- NBONDS: found 789052 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-14791.934 E(kin)=3480.429 temperature=201.836 | | Etotal =-18272.362 grad(E)=31.839 E(BOND)=1408.628 E(ANGL)=1341.740 | | E(DIHE)=2001.934 E(IMPR)=271.071 E(VDW )=786.443 E(ELEC)=-24143.344 | | E(HARM)=0.000 E(CDIH)=2.772 E(NOE )=6.503 E(SANI)=51.891 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-14860.602 E(kin)=3414.374 temperature=198.005 | | Etotal =-18274.976 grad(E)=32.590 E(BOND)=1559.617 E(ANGL)=1315.521 | | E(DIHE)=1997.468 E(IMPR)=243.144 E(VDW )=802.341 E(ELEC)=-24247.927 | | E(HARM)=0.000 E(CDIH)=2.147 E(NOE )=6.579 E(SANI)=46.134 | ------------------------------------------------------------------------------- NBONDS: found 790212 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-14918.706 E(kin)=3670.045 temperature=212.832 | | Etotal =-18588.752 grad(E)=30.209 E(BOND)=1422.547 E(ANGL)=1154.214 | | E(DIHE)=1997.205 E(IMPR)=229.785 E(VDW )=785.940 E(ELEC)=-24236.019 | | E(HARM)=0.000 E(CDIH)=2.528 E(NOE )=6.204 E(SANI)=48.846 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 1.06416 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.01002 0.01316 0.00710 ang. mom. [amu A/ps] : -93636.72880-111462.02845 68410.78021 kin. ener. [Kcal/mol] : 0.22401 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=-15597.423 E(kin)=2983.436 temperature=173.014 | | Etotal =-18580.859 grad(E)=30.211 E(BOND)=1422.547 E(ANGL)=1154.214 | | E(DIHE)=1997.205 E(IMPR)=229.785 E(VDW )=785.940 E(ELEC)=-24236.019 | | E(HARM)=0.000 E(CDIH)=2.528 E(NOE )=6.204 E(SANI)=56.739 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-15707.033 E(kin)=3007.785 temperature=174.427 | | Etotal =-18714.818 grad(E)=28.695 E(BOND)=1396.273 E(ANGL)=1030.699 | | E(DIHE)=2004.040 E(IMPR)=223.853 E(VDW )=828.069 E(ELEC)=-24257.978 | | E(HARM)=0.000 E(CDIH)=2.369 E(NOE )=6.111 E(SANI)=51.747 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-15737.519 E(kin)=3049.544 temperature=176.848 | | Etotal =-18787.064 grad(E)=28.415 E(BOND)=1256.111 E(ANGL)=1035.911 | | E(DIHE)=2003.081 E(IMPR)=220.620 E(VDW )=783.535 E(ELEC)=-24148.660 | | E(HARM)=0.000 E(CDIH)=1.371 E(NOE )=7.974 E(SANI)=52.994 | ------------------------------------------------------------------------------- NBONDS: found 790030 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-15724.408 E(kin)=3086.699 temperature=179.003 | | Etotal =-18811.107 grad(E)=27.067 E(BOND)=1350.797 E(ANGL)=933.791 | | E(DIHE)=2013.092 E(IMPR)=207.195 E(VDW )=731.414 E(ELEC)=-24105.139 | | E(HARM)=0.000 E(CDIH)=0.960 E(NOE )=5.011 E(SANI)=51.773 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15734.348 E(kin)=3068.275 temperature=177.934 | | Etotal =-18802.623 grad(E)=28.344 E(BOND)=1252.045 E(ANGL)=1039.883 | | E(DIHE)=2012.240 E(IMPR)=204.285 E(VDW )=694.985 E(ELEC)=-24064.683 | | E(HARM)=0.000 E(CDIH)=2.254 E(NOE )=4.586 E(SANI)=51.782 | ------------------------------------------------------------------------------- NBONDS: found 789800 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-15755.113 E(kin)=3018.990 temperature=175.076 | | Etotal =-18774.103 grad(E)=27.968 E(BOND)=1376.647 E(ANGL)=967.377 | | E(DIHE)=2010.847 E(IMPR)=214.028 E(VDW )=725.681 E(ELEC)=-24128.015 | | E(HARM)=0.000 E(CDIH)=2.650 E(NOE )=5.430 E(SANI)=51.251 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-15768.067 E(kin)=3054.828 temperature=177.155 | | Etotal =-18822.895 grad(E)=28.305 E(BOND)=1286.603 E(ANGL)=1025.464 | | E(DIHE)=2014.040 E(IMPR)=212.762 E(VDW )=736.527 E(ELEC)=-24154.037 | | E(HARM)=0.000 E(CDIH)=0.694 E(NOE )=4.543 E(SANI)=50.508 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-15805.206 E(kin)=2978.386 temperature=172.722 | | Etotal =-18783.592 grad(E)=28.932 E(BOND)=1414.395 E(ANGL)=1016.041 | | E(DIHE)=2005.577 E(IMPR)=209.239 E(VDW )=742.877 E(ELEC)=-24228.219 | | E(HARM)=0.000 E(CDIH)=0.667 E(NOE )=4.416 E(SANI)=51.414 | ------------------------------------------------------------------------------- NBONDS: found 790523 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-15866.265 E(kin)=3022.562 temperature=175.284 | | Etotal =-18888.827 grad(E)=28.169 E(BOND)=1373.932 E(ANGL)=1004.460 | | E(DIHE)=2010.689 E(IMPR)=203.708 E(VDW )=741.466 E(ELEC)=-24285.774 | | E(HARM)=0.000 E(CDIH)=1.943 E(NOE )=6.346 E(SANI)=54.402 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 1.00162 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : -0.02741 -0.00451 0.00701 ang. mom. [amu A/ps] :-172972.71386 -76466.64684 -6213.19359 kin. ener. [Kcal/mol] : 0.56764 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=-16312.916 E(kin)=2567.120 temperature=148.872 | | Etotal =-18880.036 grad(E)=28.177 E(BOND)=1373.932 E(ANGL)=1004.460 | | E(DIHE)=2010.689 E(IMPR)=203.708 E(VDW )=741.466 E(ELEC)=-24285.774 | | E(HARM)=0.000 E(CDIH)=1.943 E(NOE )=6.346 E(SANI)=63.193 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-16457.058 E(kin)=2619.721 temperature=151.922 | | Etotal =-19076.779 grad(E)=26.861 E(BOND)=1274.838 E(ANGL)=921.107 | | E(DIHE)=2007.181 E(IMPR)=188.107 E(VDW )=745.167 E(ELEC)=-24276.088 | | E(HARM)=0.000 E(CDIH)=1.420 E(NOE )=3.720 E(SANI)=57.771 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-16541.146 E(kin)=2624.789 temperature=152.216 | | Etotal =-19165.936 grad(E)=26.273 E(BOND)=1202.887 E(ANGL)=904.587 | | E(DIHE)=2005.970 E(IMPR)=194.232 E(VDW )=731.137 E(ELEC)=-24267.611 | | E(HARM)=0.000 E(CDIH)=0.873 E(NOE )=4.566 E(SANI)=57.423 | ------------------------------------------------------------------------------- NBONDS: found 791216 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-16594.012 E(kin)=2654.675 temperature=153.949 | | Etotal =-19248.687 grad(E)=25.561 E(BOND)=1223.618 E(ANGL)=835.389 | | E(DIHE)=2000.943 E(IMPR)=191.204 E(VDW )=715.308 E(ELEC)=-24278.020 | | E(HARM)=0.000 E(CDIH)=1.756 E(NOE )=4.397 E(SANI)=56.718 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-16637.880 E(kin)=2634.530 temperature=152.781 | | Etotal =-19272.410 grad(E)=25.998 E(BOND)=1164.314 E(ANGL)=910.299 | | E(DIHE)=1994.136 E(IMPR)=185.390 E(VDW )=710.241 E(ELEC)=-24300.763 | | E(HARM)=0.000 E(CDIH)=2.914 E(NOE )=5.547 E(SANI)=55.512 | ------------------------------------------------------------------------------- NBONDS: found 791680 intra-atom interactions -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-16677.596 E(kin)=2643.341 temperature=153.292 | | Etotal =-19320.937 grad(E)=25.353 E(BOND)=1211.669 E(ANGL)=853.072 | | E(DIHE)=1996.383 E(IMPR)=188.864 E(VDW )=716.152 E(ELEC)=-24348.138 | | E(HARM)=0.000 E(CDIH)=1.056 E(NOE )=4.549 E(SANI)=55.455 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-16719.366 E(kin)=2653.893 temperature=153.904 | | Etotal =-19373.259 grad(E)=25.585 E(BOND)=1171.388 E(ANGL)=876.405 | | E(DIHE)=1994.201 E(IMPR)=178.897 E(VDW )=773.202 E(ELEC)=-24431.402 | | E(HARM)=0.000 E(CDIH)=1.166 E(NOE )=7.635 E(SANI)=55.251 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-16768.579 E(kin)=2608.555 temperature=151.275 | | Etotal =-19377.135 grad(E)=26.107 E(BOND)=1201.953 E(ANGL)=873.313 | | E(DIHE)=1993.029 E(IMPR)=184.041 E(VDW )=813.948 E(ELEC)=-24505.646 | | E(HARM)=0.000 E(CDIH)=1.435 E(NOE )=6.570 E(SANI)=54.223 | ------------------------------------------------------------------------------- NBONDS: found 793330 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-16821.358 E(kin)=2583.852 temperature=149.842 | | Etotal =-19405.210 grad(E)=25.913 E(BOND)=1202.386 E(ANGL)=896.579 | | E(DIHE)=1991.416 E(IMPR)=169.397 E(VDW )=817.624 E(ELEC)=-24545.528 | | E(HARM)=0.000 E(CDIH)=1.964 E(NOE )=5.429 E(SANI)=55.523 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 0.998946 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.00328 -0.00539 -0.01227 ang. mom. [amu A/ps] : -47469.99799 -28915.13376 19215.70346 kin. ener. [Kcal/mol] : 0.13156 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=-17220.720 E(kin)=2175.519 temperature=126.162 | | Etotal =-19396.239 grad(E)=25.914 E(BOND)=1202.386 E(ANGL)=896.579 | | E(DIHE)=1991.416 E(IMPR)=169.397 E(VDW )=817.624 E(ELEC)=-24545.528 | | E(HARM)=0.000 E(CDIH)=1.964 E(NOE )=5.429 E(SANI)=64.495 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-17364.172 E(kin)=2242.213 temperature=130.030 | | Etotal =-19606.384 grad(E)=24.012 E(BOND)=1119.375 E(ANGL)=785.951 | | E(DIHE)=1992.148 E(IMPR)=164.283 E(VDW )=812.978 E(ELEC)=-24547.356 | | E(HARM)=0.000 E(CDIH)=1.656 E(NOE )=5.582 E(SANI)=58.999 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-17454.423 E(kin)=2222.552 temperature=128.890 | | Etotal =-19676.975 grad(E)=23.931 E(BOND)=1083.120 E(ANGL)=781.920 | | E(DIHE)=1991.368 E(IMPR)=166.797 E(VDW )=785.286 E(ELEC)=-24550.253 | | E(HARM)=0.000 E(CDIH)=1.656 E(NOE )=5.670 E(SANI)=57.460 | ------------------------------------------------------------------------------- NBONDS: found 793592 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-17518.287 E(kin)=2238.497 temperature=129.814 | | Etotal =-19756.784 grad(E)=22.897 E(BOND)=1131.758 E(ANGL)=736.326 | | E(DIHE)=1991.360 E(IMPR)=162.178 E(VDW )=744.829 E(ELEC)=-24589.109 | | E(HARM)=0.000 E(CDIH)=1.477 E(NOE )=5.423 E(SANI)=58.976 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-17577.874 E(kin)=2220.557 temperature=128.774 | | Etotal =-19798.431 grad(E)=23.546 E(BOND)=1071.060 E(ANGL)=751.015 | | E(DIHE)=1988.393 E(IMPR)=165.134 E(VDW )=768.229 E(ELEC)=-24603.993 | | E(HARM)=0.000 E(CDIH)=1.074 E(NOE )=5.173 E(SANI)=55.484 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-17629.427 E(kin)=2204.794 temperature=127.860 | | Etotal =-19834.221 grad(E)=22.783 E(BOND)=1101.474 E(ANGL)=709.747 | | E(DIHE)=1989.589 E(IMPR)=162.537 E(VDW )=803.603 E(ELEC)=-24665.030 | | E(HARM)=0.000 E(CDIH)=1.136 E(NOE )=4.144 E(SANI)=58.580 | ------------------------------------------------------------------------------- NBONDS: found 794541 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-17670.413 E(kin)=2205.290 temperature=127.888 | | Etotal =-19875.703 grad(E)=23.014 E(BOND)=1060.610 E(ANGL)=721.261 | | E(DIHE)=1987.964 E(IMPR)=162.237 E(VDW )=816.764 E(ELEC)=-24687.593 | | E(HARM)=0.000 E(CDIH)=0.649 E(NOE )=3.994 E(SANI)=58.411 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-17704.139 E(kin)=2166.040 temperature=125.612 | | Etotal =-19870.179 grad(E)=23.240 E(BOND)=1115.265 E(ANGL)=740.059 | | E(DIHE)=1986.663 E(IMPR)=160.561 E(VDW )=832.177 E(ELEC)=-24768.847 | | E(HARM)=0.000 E(CDIH)=2.272 E(NOE )=3.511 E(SANI)=58.160 | ------------------------------------------------------------------------------- NBONDS: found 795679 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-17735.922 E(kin)=2126.772 temperature=123.335 | | Etotal =-19862.694 grad(E)=23.454 E(BOND)=1100.339 E(ANGL)=791.768 | | E(DIHE)=1986.031 E(IMPR)=155.072 E(VDW )=853.863 E(ELEC)=-24816.641 | | E(HARM)=0.000 E(CDIH)=2.521 E(NOE )=3.429 E(SANI)=60.924 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 0.986681 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.00990 0.01271 0.01439 ang. mom. [amu A/ps] : 4260.47856 -14819.91046 56781.09427 kin. ener. [Kcal/mol] : 0.32258 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=-18128.195 E(kin)=1724.654 temperature=100.016 | | Etotal =-19852.849 grad(E)=23.458 E(BOND)=1100.339 E(ANGL)=791.768 | | E(DIHE)=1986.031 E(IMPR)=155.072 E(VDW )=853.863 E(ELEC)=-24816.641 | | E(HARM)=0.000 E(CDIH)=2.521 E(NOE )=3.429 E(SANI)=70.768 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-18263.767 E(kin)=1847.295 temperature=107.128 | | Etotal =-20111.063 grad(E)=21.366 E(BOND)=997.851 E(ANGL)=673.780 | | E(DIHE)=1985.048 E(IMPR)=145.970 E(VDW )=821.994 E(ELEC)=-24806.428 | | E(HARM)=0.000 E(CDIH)=1.618 E(NOE )=2.921 E(SANI)=66.184 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-18370.091 E(kin)=1815.624 temperature=105.291 | | Etotal =-20185.715 grad(E)=21.318 E(BOND)=1002.706 E(ANGL)=620.638 | | E(DIHE)=1984.928 E(IMPR)=145.230 E(VDW )=813.709 E(ELEC)=-24825.762 | | E(HARM)=0.000 E(CDIH)=1.595 E(NOE )=3.436 E(SANI)=67.805 | ------------------------------------------------------------------------------- NBONDS: found 796323 intra-atom interactions -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-18444.197 E(kin)=1807.925 temperature=104.845 | | Etotal =-20252.121 grad(E)=20.767 E(BOND)=984.338 E(ANGL)=609.956 | | E(DIHE)=1981.762 E(IMPR)=146.902 E(VDW )=810.508 E(ELEC)=-24854.587 | | E(HARM)=0.000 E(CDIH)=1.775 E(NOE )=3.707 E(SANI)=63.517 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-18513.175 E(kin)=1784.544 temperature=103.489 | | Etotal =-20297.719 grad(E)=21.114 E(BOND)=990.980 E(ANGL)=633.957 | | E(DIHE)=1978.501 E(IMPR)=150.207 E(VDW )=817.000 E(ELEC)=-24936.473 | | E(HARM)=0.000 E(CDIH)=1.624 E(NOE )=3.984 E(SANI)=62.500 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-18559.769 E(kin)=1767.867 temperature=102.522 | | Etotal =-20327.637 grad(E)=20.349 E(BOND)=979.019 E(ANGL)=622.722 | | E(DIHE)=1978.381 E(IMPR)=145.047 E(VDW )=847.452 E(ELEC)=-24970.521 | | E(HARM)=0.000 E(CDIH)=2.263 E(NOE )=4.091 E(SANI)=63.911 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-18595.751 E(kin)=1762.451 temperature=102.208 | | Etotal =-20358.202 grad(E)=20.928 E(BOND)=974.142 E(ANGL)=642.495 | | E(DIHE)=1973.836 E(IMPR)=148.923 E(VDW )=905.310 E(ELEC)=-25070.448 | | E(HARM)=0.000 E(CDIH)=2.118 E(NOE )=4.316 E(SANI)=61.107 | ------------------------------------------------------------------------------- NBONDS: found 797526 intra-atom interactions -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-18638.702 E(kin)=1771.498 temperature=102.732 | | Etotal =-20410.200 grad(E)=20.481 E(BOND)=959.365 E(ANGL)=606.961 | | E(DIHE)=1977.022 E(IMPR)=142.663 E(VDW )=948.535 E(ELEC)=-25115.441 | | E(HARM)=0.000 E(CDIH)=1.645 E(NOE )=5.364 E(SANI)=63.685 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-18675.999 E(kin)=1698.645 temperature=98.507 | | Etotal =-20374.644 grad(E)=21.127 E(BOND)=1010.419 E(ANGL)=637.866 | | E(DIHE)=1981.967 E(IMPR)=139.997 E(VDW )=989.338 E(ELEC)=-25205.789 | | E(HARM)=0.000 E(CDIH)=1.640 E(NOE )=5.121 E(SANI)=64.796 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 0.985073 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : -0.00896 -0.00594 0.00997 ang. mom. [amu A/ps] :-115897.17932 14629.24780 -36915.71759 kin. ener. [Kcal/mol] : 0.14857 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=-19072.003 E(kin)=1292.170 temperature=74.935 | | Etotal =-20364.173 grad(E)=21.123 E(BOND)=1010.419 E(ANGL)=637.866 | | E(DIHE)=1981.967 E(IMPR)=139.997 E(VDW )=989.338 E(ELEC)=-25205.789 | | E(HARM)=0.000 E(CDIH)=1.640 E(NOE )=5.121 E(SANI)=75.267 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-19200.356 E(kin)=1418.266 temperature=82.248 | | Etotal =-20618.623 grad(E)=18.908 E(BOND)=901.383 E(ANGL)=545.580 | | E(DIHE)=1982.828 E(IMPR)=131.610 E(VDW )=967.611 E(ELEC)=-25225.744 | | E(HARM)=0.000 E(CDIH)=1.654 E(NOE )=5.317 E(SANI)=71.138 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-19313.899 E(kin)=1386.455 temperature=80.403 | | Etotal =-20700.353 grad(E)=18.755 E(BOND)=929.303 E(ANGL)=551.245 | | E(DIHE)=1982.945 E(IMPR)=128.009 E(VDW )=907.961 E(ELEC)=-25277.177 | | E(HARM)=0.000 E(CDIH)=0.869 E(NOE )=4.346 E(SANI)=72.146 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-19401.363 E(kin)=1377.845 temperature=79.904 | | Etotal =-20779.208 grad(E)=18.138 E(BOND)=855.374 E(ANGL)=529.785 | | E(DIHE)=1981.816 E(IMPR)=127.836 E(VDW )=867.048 E(ELEC)=-25214.824 | | E(HARM)=0.000 E(CDIH)=1.191 E(NOE )=2.779 E(SANI)=69.788 | ------------------------------------------------------------------------------- NBONDS: found 799052 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-19464.640 E(kin)=1343.489 temperature=77.911 | | Etotal =-20808.129 grad(E)=18.385 E(BOND)=900.416 E(ANGL)=514.377 | | E(DIHE)=1980.294 E(IMPR)=124.472 E(VDW )=859.081 E(ELEC)=-25262.993 | | E(HARM)=0.000 E(CDIH)=1.739 E(NOE )=3.262 E(SANI)=71.224 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-19509.294 E(kin)=1330.403 temperature=77.152 | | Etotal =-20839.698 grad(E)=17.872 E(BOND)=843.196 E(ANGL)=501.088 | | E(DIHE)=1980.473 E(IMPR)=130.312 E(VDW )=869.567 E(ELEC)=-25237.024 | | E(HARM)=0.000 E(CDIH)=1.794 E(NOE )=2.541 E(SANI)=68.354 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-19542.178 E(kin)=1330.719 temperature=77.171 | | Etotal =-20872.897 grad(E)=17.942 E(BOND)=878.420 E(ANGL)=496.953 | | E(DIHE)=1978.821 E(IMPR)=120.049 E(VDW )=892.913 E(ELEC)=-25315.900 | | E(HARM)=0.000 E(CDIH)=2.433 E(NOE )=3.610 E(SANI)=69.804 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-19570.836 E(kin)=1328.506 temperature=77.042 | | Etotal =-20899.342 grad(E)=17.832 E(BOND)=835.692 E(ANGL)=521.135 | | E(DIHE)=1975.277 E(IMPR)=125.992 E(VDW )=930.030 E(ELEC)=-25360.730 | | E(HARM)=0.000 E(CDIH)=1.780 E(NOE )=3.621 E(SANI)=67.862 | ------------------------------------------------------------------------------- NBONDS: found 800380 intra-atom interactions ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-19601.284 E(kin)=1281.379 temperature=74.309 | | Etotal =-20882.663 grad(E)=18.415 E(BOND)=907.492 E(ANGL)=548.894 | | E(DIHE)=1972.527 E(IMPR)=118.515 E(VDW )=959.695 E(ELEC)=-25466.397 | | E(HARM)=0.000 E(CDIH)=1.140 E(NOE )=2.948 E(SANI)=72.522 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 0.990791 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.00105 -0.00668 -0.00142 ang. mom. [amu A/ps] : 11484.92388 195799.94937 -18967.04390 kin. ener. [Kcal/mol] : 0.03298 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=-20010.408 E(kin)=860.536 temperature=49.904 | | Etotal =-20870.945 grad(E)=18.419 E(BOND)=907.492 E(ANGL)=548.894 | | E(DIHE)=1972.527 E(IMPR)=118.515 E(VDW )=959.695 E(ELEC)=-25466.397 | | E(HARM)=0.000 E(CDIH)=1.140 E(NOE )=2.948 E(SANI)=84.240 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-20135.706 E(kin)=987.227 temperature=57.251 | | Etotal =-21122.933 grad(E)=15.677 E(BOND)=772.941 E(ANGL)=451.197 | | E(DIHE)=1972.304 E(IMPR)=115.804 E(VDW )=952.502 E(ELEC)=-25470.345 | | E(HARM)=0.000 E(CDIH)=1.003 E(NOE )=3.098 E(SANI)=78.564 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-20243.085 E(kin)=950.864 temperature=55.142 | | Etotal =-21193.949 grad(E)=15.733 E(BOND)=798.294 E(ANGL)=419.314 | | E(DIHE)=1972.782 E(IMPR)=110.829 E(VDW )=928.547 E(ELEC)=-25505.909 | | E(HARM)=0.000 E(CDIH)=0.794 E(NOE )=3.335 E(SANI)=78.063 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-20320.893 E(kin)=937.281 temperature=54.355 | | Etotal =-21258.175 grad(E)=14.905 E(BOND)=760.238 E(ANGL)=407.572 | | E(DIHE)=1969.200 E(IMPR)=110.287 E(VDW )=939.219 E(ELEC)=-25525.975 | | E(HARM)=0.000 E(CDIH)=1.652 E(NOE )=3.099 E(SANI)=76.532 | ------------------------------------------------------------------------------- -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-20384.796 E(kin)=916.415 temperature=53.144 | | Etotal =-21301.210 grad(E)=15.113 E(BOND)=777.911 E(ANGL)=411.040 | | E(DIHE)=1967.554 E(IMPR)=106.666 E(VDW )=960.820 E(ELEC)=-25604.555 | | E(HARM)=0.000 E(CDIH)=1.432 E(NOE )=3.756 E(SANI)=74.164 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-20431.364 E(kin)=906.492 temperature=52.569 | | Etotal =-21337.856 grad(E)=14.646 E(BOND)=771.233 E(ANGL)=405.302 | | E(DIHE)=1968.723 E(IMPR)=103.673 E(VDW )=999.625 E(ELEC)=-25665.513 | | E(HARM)=0.000 E(CDIH)=1.198 E(NOE )=3.477 E(SANI)=74.426 | ------------------------------------------------------------------------------- NBONDS: found 801747 intra-atom interactions -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-20464.732 E(kin)=887.630 temperature=51.475 | | Etotal =-21352.361 grad(E)=14.742 E(BOND)=761.635 E(ANGL)=411.322 | | E(DIHE)=1968.675 E(IMPR)=107.547 E(VDW )=1032.198 E(ELEC)=-25711.091 | | E(HARM)=0.000 E(CDIH)=0.913 E(NOE )=4.090 E(SANI)=72.349 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-20492.122 E(kin)=905.611 temperature=52.518 | | Etotal =-21397.733 grad(E)=14.326 E(BOND)=772.236 E(ANGL)=379.953 | | E(DIHE)=1970.578 E(IMPR)=102.426 E(VDW )=1054.520 E(ELEC)=-25755.972 | | E(HARM)=0.000 E(CDIH)=1.274 E(NOE )=3.854 E(SANI)=73.397 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-20513.006 E(kin)=844.179 temperature=48.955 | | Etotal =-21357.185 grad(E)=15.102 E(BOND)=762.466 E(ANGL)=420.722 | | E(DIHE)=1970.675 E(IMPR)=104.202 E(VDW )=1067.032 E(ELEC)=-25761.528 | | E(HARM)=0.000 E(CDIH)=1.736 E(NOE )=3.378 E(SANI)=74.133 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 0.979107 (real) CNSsolve> if ($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 5785 SELRPN: 2282 atoms have been selected out of 5785 SELRPN> ((not resn tip3) and not resn ANI) $kangle TOKEN SELRPN: 2282 atoms have been selected out of 5785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> improper (name CA) (name CCIS) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 134 atoms have been selected out of 5785 SELRPN: 0 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 SELRPN: 134 atoms have been selected out of 5785 PARRDR> end %PARRDR-ERROR: duplication of bond OUF SUF %PARRDR-ERROR: duplication of angle OUF SUF OUF %PARRDR-ERROR: duplication of nonbonded entry OS %PARRDR-ERROR: duplication of nonbonded entry SUF %PARRDR-ERROR: duplication of nonbonded entry OUF CNSsolve> CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5785 atoms have been selected out of 5785 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] : 0.07502 0.96573 2.78158 velocity [A/ps] : 0.00059 -0.00379 0.01059 ang. mom. [amu A/ps] : -979.98641 -8664.52387 37647.23489 kin. ener. [Kcal/mol] : 0.08775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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)=-20916.212 E(kin)=428.994 temperature=24.878 | | Etotal =-21345.206 grad(E)=15.105 E(BOND)=762.466 E(ANGL)=420.722 | | E(DIHE)=1970.675 E(IMPR)=104.202 E(VDW )=1067.032 E(ELEC)=-25761.528 | | E(HARM)=0.000 E(CDIH)=1.736 E(NOE )=3.378 E(SANI)=86.113 | ------------------------------------------------------------------------------- -------------------- step= 50 at 0.05000 ps ------------------------ | E(kin)+E(total)=-21038.044 E(kin)=561.887 temperature=32.585 | | Etotal =-21599.931 grad(E)=11.611 E(BOND)=708.067 E(ANGL)=312.174 | | E(DIHE)=1968.850 E(IMPR)=95.863 E(VDW )=1053.525 E(ELEC)=-25825.182 | | E(HARM)=0.000 E(CDIH)=1.293 E(NOE )=3.598 E(SANI)=81.880 | ------------------------------------------------------------------------------- -------------------- step= 100 at 0.10000 ps ------------------------ | E(kin)+E(total)=-21146.483 E(kin)=514.903 temperature=29.860 | | Etotal =-21661.385 grad(E)=11.798 E(BOND)=690.248 E(ANGL)=330.274 | | E(DIHE)=1963.646 E(IMPR)=94.157 E(VDW )=1045.533 E(ELEC)=-25868.891 | | E(HARM)=0.000 E(CDIH)=0.981 E(NOE )=3.257 E(SANI)=79.409 | ------------------------------------------------------------------------------- -------------------- step= 150 at 0.15000 ps ------------------------ | E(kin)+E(total)=-21232.635 E(kin)=510.451 temperature=29.602 | | Etotal =-21743.087 grad(E)=11.062 E(BOND)=683.627 E(ANGL)=315.072 | | E(DIHE)=1962.574 E(IMPR)=86.172 E(VDW )=1039.803 E(ELEC)=-25914.902 | | E(HARM)=0.000 E(CDIH)=1.288 E(NOE )=3.089 E(SANI)=80.190 | ------------------------------------------------------------------------------- NBONDS: found 803427 intra-atom interactions -------------------- step= 200 at 0.20000 ps ------------------------ | E(kin)+E(total)=-21296.931 E(kin)=485.889 temperature=28.178 | | Etotal =-21782.820 grad(E)=10.752 E(BOND)=671.082 E(ANGL)=297.030 | | E(DIHE)=1959.834 E(IMPR)=89.736 E(VDW )=1038.363 E(ELEC)=-25921.507 | | E(HARM)=0.000 E(CDIH)=1.025 E(NOE )=2.591 E(SANI)=79.026 | ------------------------------------------------------------------------------- -------------------- step= 250 at 0.25000 ps ------------------------ | E(kin)+E(total)=-21341.417 E(kin)=470.883 temperature=27.307 | | Etotal =-21812.301 grad(E)=10.402 E(BOND)=660.645 E(ANGL)=286.020 | | E(DIHE)=1959.944 E(IMPR)=87.859 E(VDW )=1039.688 E(ELEC)=-25930.363 | | E(HARM)=0.000 E(CDIH)=1.409 E(NOE )=2.950 E(SANI)=79.546 | ------------------------------------------------------------------------------- -------------------- step= 300 at 0.30000 ps ------------------------ | E(kin)+E(total)=-21372.598 E(kin)=458.173 temperature=26.570 | | Etotal =-21830.771 grad(E)=10.380 E(BOND)=656.931 E(ANGL)=285.237 | | E(DIHE)=1958.647 E(IMPR)=85.728 E(VDW )=1040.461 E(ELEC)=-25942.518 | | E(HARM)=0.000 E(CDIH)=1.172 E(NOE )=2.799 E(SANI)=80.772 | ------------------------------------------------------------------------------- -------------------- step= 350 at 0.35000 ps ------------------------ | E(kin)+E(total)=-21394.867 E(kin)=464.065 temperature=26.912 | | Etotal =-21858.932 grad(E)=9.972 E(BOND)=649.872 E(ANGL)=289.882 | | E(DIHE)=1957.855 E(IMPR)=84.465 E(VDW )=1059.215 E(ELEC)=-25986.045 | | E(HARM)=0.000 E(CDIH)=1.394 E(NOE )=2.344 E(SANI)=82.086 | ------------------------------------------------------------------------------- ----------------- final step= 400 at 0.40000 ps --------------------- | E(kin)+E(total)=-21411.824 E(kin)=417.528 temperature=24.213 | | Etotal =-21829.353 grad(E)=10.919 E(BOND)=676.820 E(ANGL)=311.581 | | E(DIHE)=1957.543 E(IMPR)=85.597 E(VDW )=1070.587 E(ELEC)=-26020.316 | | E(HARM)=0.000 E(CDIH)=1.279 E(NOE )=2.702 E(SANI)=84.855 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.07502 0.96573 2.78158 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 $CRITICAL set to 0.968527 (real) CNSsolve> if ($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 5785 CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17331 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21829.353 grad(E)=10.919 E(BOND)=676.820 E(ANGL)=311.581 | | E(DIHE)=1957.543 E(IMPR)=85.597 E(VDW )=1070.587 E(ELEC)=-26020.316 | | E(HARM)=0.000 E(CDIH)=1.279 E(NOE )=2.702 E(SANI)=84.855 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21840.049 grad(E)=10.486 E(BOND)=672.615 E(ANGL)=305.842 | | E(DIHE)=1957.512 E(IMPR)=84.846 E(VDW )=1070.476 E(ELEC)=-26020.150 | | E(HARM)=0.000 E(CDIH)=1.277 E(NOE )=2.698 E(SANI)=84.835 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-21916.493 grad(E)=7.583 E(BOND)=641.133 E(ANGL)=264.620 | | E(DIHE)=1957.281 E(IMPR)=80.987 E(VDW )=1069.538 E(ELEC)=-26018.656 | | E(HARM)=0.000 E(CDIH)=1.263 E(NOE )=2.668 E(SANI)=84.672 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-21964.660 grad(E)=9.572 E(BOND)=614.272 E(ANGL)=237.624 | | E(DIHE)=1957.103 E(IMPR)=85.966 E(VDW )=1068.249 E(ELEC)=-26016.204 | | E(HARM)=0.000 E(CDIH)=1.248 E(NOE )=2.620 E(SANI)=84.462 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-21666.608 grad(E)=48.759 E(BOND)=591.923 E(ANGL)=240.934 | | E(DIHE)=1957.517 E(IMPR)=401.419 E(VDW )=1066.227 E(ELEC)=-26012.576 | | E(HARM)=0.000 E(CDIH)=1.200 E(NOE )=2.546 E(SANI)=84.202 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21985.759 grad(E)=6.828 E(BOND)=605.741 E(ANGL)=232.773 | | E(DIHE)=1957.166 E(IMPR)=78.044 E(VDW )=1067.759 E(ELEC)=-26015.477 | | E(HARM)=0.000 E(CDIH)=1.232 E(NOE )=2.604 E(SANI)=84.400 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-22004.707 grad(E)=5.432 E(BOND)=596.563 E(ANGL)=225.874 | | E(DIHE)=1957.069 E(IMPR)=75.207 E(VDW )=1067.335 E(ELEC)=-26014.921 | | E(HARM)=0.000 E(CDIH)=1.215 E(NOE )=2.595 E(SANI)=84.357 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22032.227 grad(E)=5.915 E(BOND)=576.108 E(ANGL)=214.753 | | E(DIHE)=1956.787 E(IMPR)=79.106 E(VDW )=1066.097 E(ELEC)=-26013.071 | | E(HARM)=0.000 E(CDIH)=1.184 E(NOE )=2.565 E(SANI)=84.244 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-22048.843 grad(E)=7.101 E(BOND)=564.245 E(ANGL)=209.973 | | E(DIHE)=1956.681 E(IMPR)=81.752 E(VDW )=1064.683 E(ELEC)=-26013.969 | | E(HARM)=0.000 E(CDIH)=1.165 E(NOE )=2.543 E(SANI)=84.084 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-22055.046 grad(E)=4.225 E(BOND)=566.231 E(ANGL)=209.824 | | E(DIHE)=1956.708 E(IMPR)=72.870 E(VDW )=1065.127 E(ELEC)=-26013.659 | | E(HARM)=0.000 E(CDIH)=1.170 E(NOE )=2.550 E(SANI)=84.133 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-22070.243 grad(E)=4.592 E(BOND)=560.813 E(ANGL)=203.132 | | E(DIHE)=1956.722 E(IMPR)=72.779 E(VDW )=1064.227 E(ELEC)=-26015.610 | | E(HARM)=0.000 E(CDIH)=1.156 E(NOE )=2.548 E(SANI)=83.989 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-22071.891 grad(E)=6.379 E(BOND)=559.590 E(ANGL)=201.437 | | E(DIHE)=1956.735 E(IMPR)=75.376 E(VDW )=1063.844 E(ELEC)=-26016.498 | | E(HARM)=0.000 E(CDIH)=1.150 E(NOE )=2.548 E(SANI)=83.927 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-22077.554 grad(E)=6.421 E(BOND)=560.056 E(ANGL)=199.953 | | E(DIHE)=1956.785 E(IMPR)=75.836 E(VDW )=1062.632 E(ELEC)=-26020.196 | | E(HARM)=0.000 E(CDIH)=1.144 E(NOE )=2.550 E(SANI)=83.686 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-22082.015 grad(E)=2.931 E(BOND)=558.870 E(ANGL)=199.404 | | E(DIHE)=1956.761 E(IMPR)=71.107 E(VDW )=1063.091 E(ELEC)=-26018.720 | | E(HARM)=0.000 E(CDIH)=1.145 E(NOE )=2.549 E(SANI)=83.780 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-22085.718 grad(E)=2.358 E(BOND)=558.228 E(ANGL)=198.144 | | E(DIHE)=1956.737 E(IMPR)=70.435 E(VDW )=1062.898 E(ELEC)=-26019.578 | | E(HARM)=0.000 E(CDIH)=1.146 E(NOE )=2.550 E(SANI)=83.723 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-22090.964 grad(E)=2.869 E(BOND)=557.429 E(ANGL)=196.007 | | E(DIHE)=1956.673 E(IMPR)=71.747 E(VDW )=1062.313 E(ELEC)=-26022.381 | | E(HARM)=0.000 E(CDIH)=1.152 E(NOE )=2.555 E(SANI)=83.542 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22095.955 grad(E)=4.142 E(BOND)=556.711 E(ANGL)=195.821 | | E(DIHE)=1956.502 E(IMPR)=73.073 E(VDW )=1061.470 E(ELEC)=-26026.528 | | E(HARM)=0.000 E(CDIH)=1.162 E(NOE )=2.565 E(SANI)=83.270 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22097.005 grad(E)=2.821 E(BOND)=556.543 E(ANGL)=195.314 | | E(DIHE)=1956.550 E(IMPR)=71.126 E(VDW )=1061.702 E(ELEC)=-26025.308 | | E(HARM)=0.000 E(CDIH)=1.159 E(NOE )=2.561 E(SANI)=83.348 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-22098.761 grad(E)=6.097 E(BOND)=555.375 E(ANGL)=194.566 | | E(DIHE)=1956.564 E(IMPR)=75.195 E(VDW )=1060.781 E(ELEC)=-26028.093 | | E(HARM)=0.000 E(CDIH)=1.167 E(NOE )=2.564 E(SANI)=83.120 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22100.437 grad(E)=3.424 E(BOND)=555.644 E(ANGL)=194.617 | | E(DIHE)=1956.556 E(IMPR)=71.607 E(VDW )=1061.148 E(ELEC)=-26026.948 | | E(HARM)=0.000 E(CDIH)=1.164 E(NOE )=2.563 E(SANI)=83.213 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-22106.105 grad(E)=2.423 E(BOND)=554.470 E(ANGL)=193.734 | | E(DIHE)=1956.488 E(IMPR)=70.593 E(VDW )=1060.532 E(ELEC)=-26028.747 | | E(HARM)=0.000 E(CDIH)=1.169 E(NOE )=2.567 E(SANI)=83.088 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-22110.289 grad(E)=2.558 E(BOND)=553.993 E(ANGL)=193.930 | | E(DIHE)=1956.381 E(IMPR)=71.410 E(VDW )=1059.482 E(ELEC)=-26032.105 | | E(HARM)=0.000 E(CDIH)=1.180 E(NOE )=2.576 E(SANI)=82.863 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-22116.986 grad(E)=3.361 E(BOND)=553.278 E(ANGL)=191.948 | | E(DIHE)=1956.298 E(IMPR)=71.311 E(VDW )=1058.484 E(ELEC)=-26034.774 | | E(HARM)=0.000 E(CDIH)=1.186 E(NOE )=2.583 E(SANI)=82.700 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22117.384 grad(E)=4.317 E(BOND)=553.367 E(ANGL)=191.706 | | E(DIHE)=1956.275 E(IMPR)=72.245 E(VDW )=1058.199 E(ELEC)=-26035.600 | | E(HARM)=0.000 E(CDIH)=1.188 E(NOE )=2.585 E(SANI)=82.651 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-22121.256 grad(E)=3.694 E(BOND)=554.779 E(ANGL)=191.651 | | E(DIHE)=1956.090 E(IMPR)=72.271 E(VDW )=1057.001 E(ELEC)=-26039.293 | | E(HARM)=0.000 E(CDIH)=1.191 E(NOE )=2.594 E(SANI)=82.460 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-22122.263 grad(E)=2.183 E(BOND)=554.055 E(ANGL)=191.299 | | E(DIHE)=1956.145 E(IMPR)=70.732 E(VDW )=1057.351 E(ELEC)=-26038.142 | | E(HARM)=0.000 E(CDIH)=1.190 E(NOE )=2.591 E(SANI)=82.518 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22124.462 grad(E)=1.877 E(BOND)=553.945 E(ANGL)=190.755 | | E(DIHE)=1956.118 E(IMPR)=70.323 E(VDW )=1057.086 E(ELEC)=-26038.961 | | E(HARM)=0.000 E(CDIH)=1.186 E(NOE )=2.591 E(SANI)=82.496 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-22129.170 grad(E)=2.645 E(BOND)=554.687 E(ANGL)=189.896 | | E(DIHE)=1955.997 E(IMPR)=70.966 E(VDW )=1055.942 E(ELEC)=-26042.825 | | E(HARM)=0.000 E(CDIH)=1.170 E(NOE )=2.593 E(SANI)=82.404 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-22135.160 grad(E)=3.138 E(BOND)=555.738 E(ANGL)=189.996 | | E(DIHE)=1955.780 E(IMPR)=71.605 E(VDW )=1054.385 E(ELEC)=-26048.688 | | E(HARM)=0.000 E(CDIH)=1.148 E(NOE )=2.594 E(SANI)=82.283 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22135.267 grad(E)=2.762 E(BOND)=555.512 E(ANGL)=189.852 | | E(DIHE)=1955.804 E(IMPR)=70.975 E(VDW )=1054.552 E(ELEC)=-26048.003 | | E(HARM)=0.000 E(CDIH)=1.150 E(NOE )=2.594 E(SANI)=82.296 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22142.389 grad(E)=3.804 E(BOND)=555.675 E(ANGL)=189.609 | | E(DIHE)=1955.597 E(IMPR)=71.421 E(VDW )=1053.168 E(ELEC)=-26053.731 | | E(HARM)=0.000 E(CDIH)=1.136 E(NOE )=2.597 E(SANI)=82.139 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22142.596 grad(E)=4.529 E(BOND)=555.911 E(ANGL)=189.839 | | E(DIHE)=1955.556 E(IMPR)=72.222 E(VDW )=1052.919 E(ELEC)=-26054.884 | | E(HARM)=0.000 E(CDIH)=1.133 E(NOE )=2.598 E(SANI)=82.109 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-22148.048 grad(E)=3.297 E(BOND)=557.773 E(ANGL)=191.987 | | E(DIHE)=1955.375 E(IMPR)=71.343 E(VDW )=1051.587 E(ELEC)=-26061.747 | | E(HARM)=0.000 E(CDIH)=1.122 E(NOE )=2.606 E(SANI)=81.905 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22148.431 grad(E)=2.474 E(BOND)=557.207 E(ANGL)=191.311 | | E(DIHE)=1955.411 E(IMPR)=70.489 E(VDW )=1051.828 E(ELEC)=-26060.351 | | E(HARM)=0.000 E(CDIH)=1.124 E(NOE )=2.604 E(SANI)=81.946 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22151.548 grad(E)=2.113 E(BOND)=556.905 E(ANGL)=190.673 | | E(DIHE)=1955.408 E(IMPR)=70.175 E(VDW )=1051.552 E(ELEC)=-26061.871 | | E(HARM)=0.000 E(CDIH)=1.128 E(NOE )=2.608 E(SANI)=81.875 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-22158.526 grad(E)=2.523 E(BOND)=558.063 E(ANGL)=190.370 | | E(DIHE)=1955.423 E(IMPR)=71.112 E(VDW )=1050.517 E(ELEC)=-26069.325 | | E(HARM)=0.000 E(CDIH)=1.148 E(NOE )=2.628 E(SANI)=81.539 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22155.266 grad(E)=7.785 E(BOND)=560.354 E(ANGL)=190.994 | | E(DIHE)=1955.073 E(IMPR)=80.606 E(VDW )=1049.636 E(ELEC)=-26076.899 | | E(HARM)=0.000 E(CDIH)=1.149 E(NOE )=2.659 E(SANI)=81.161 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-22162.870 grad(E)=3.066 E(BOND)=558.319 E(ANGL)=189.938 | | E(DIHE)=1955.265 E(IMPR)=71.008 E(VDW )=1050.036 E(ELEC)=-26072.597 | | E(HARM)=0.000 E(CDIH)=1.148 E(NOE )=2.641 E(SANI)=81.371 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-22166.089 grad(E)=3.463 E(BOND)=558.470 E(ANGL)=189.250 | | E(DIHE)=1955.128 E(IMPR)=71.935 E(VDW )=1049.553 E(ELEC)=-26075.402 | | E(HARM)=0.000 E(CDIH)=1.140 E(NOE )=2.648 E(SANI)=81.190 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22166.320 grad(E)=2.692 E(BOND)=558.325 E(ANGL)=189.257 | | E(DIHE)=1955.155 E(IMPR)=71.116 E(VDW )=1049.639 E(ELEC)=-26074.826 | | E(HARM)=0.000 E(CDIH)=1.142 E(NOE )=2.647 E(SANI)=81.226 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0000 ----------------------- | Etotal =-22170.173 grad(E)=1.614 E(BOND)=558.127 E(ANGL)=188.773 | | E(DIHE)=1955.036 E(IMPR)=70.055 E(VDW )=1049.344 E(ELEC)=-26076.417 | | E(HARM)=0.000 E(CDIH)=1.131 E(NOE )=2.651 E(SANI)=81.125 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22171.199 grad(E)=1.834 E(BOND)=558.388 E(ANGL)=188.903 | | E(DIHE)=1954.940 E(IMPR)=70.364 E(VDW )=1049.144 E(ELEC)=-26077.759 | | E(HARM)=0.000 E(CDIH)=1.123 E(NOE )=2.655 E(SANI)=81.043 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-22174.379 grad(E)=2.042 E(BOND)=557.628 E(ANGL)=187.978 | | E(DIHE)=1954.852 E(IMPR)=70.474 E(VDW )=1048.924 E(ELEC)=-26078.959 | | E(HARM)=0.000 E(CDIH)=1.120 E(NOE )=2.653 E(SANI)=80.950 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-22175.195 grad(E)=3.355 E(BOND)=557.295 E(ANGL)=187.613 | | E(DIHE)=1954.786 E(IMPR)=71.633 E(VDW )=1048.779 E(ELEC)=-26079.945 | | E(HARM)=0.000 E(CDIH)=1.117 E(NOE )=2.652 E(SANI)=80.876 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0000 ----------------------- | Etotal =-22178.144 grad(E)=2.693 E(BOND)=556.908 E(ANGL)=187.465 | | E(DIHE)=1954.734 E(IMPR)=71.806 E(VDW )=1048.571 E(ELEC)=-26082.108 | | E(HARM)=0.000 E(CDIH)=1.117 E(NOE )=2.644 E(SANI)=80.719 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22178.361 grad(E)=2.037 E(BOND)=556.888 E(ANGL)=187.370 | | E(DIHE)=1954.743 E(IMPR)=71.183 E(VDW )=1048.601 E(ELEC)=-26081.660 | | E(HARM)=0.000 E(CDIH)=1.117 E(NOE )=2.646 E(SANI)=80.751 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0000 ----------------------- | Etotal =-22180.450 grad(E)=1.770 E(BOND)=556.419 E(ANGL)=186.961 | | E(DIHE)=1954.710 E(IMPR)=70.847 E(VDW )=1048.573 E(ELEC)=-26082.441 | | E(HARM)=0.000 E(CDIH)=1.119 E(NOE )=2.641 E(SANI)=80.721 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0002 ----------------------- | Etotal =-22185.642 grad(E)=2.242 E(BOND)=555.532 E(ANGL)=186.716 | | E(DIHE)=1954.565 E(IMPR)=71.226 E(VDW )=1048.657 E(ELEC)=-26086.664 | | E(HARM)=0.000 E(CDIH)=1.135 E(NOE )=2.617 E(SANI)=80.573 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22187.271 grad(E)=4.424 E(BOND)=555.559 E(ANGL)=187.302 | | E(DIHE)=1954.334 E(IMPR)=74.521 E(VDW )=1049.212 E(ELEC)=-26092.460 | | E(HARM)=0.000 E(CDIH)=1.140 E(NOE )=2.578 E(SANI)=80.542 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-22189.741 grad(E)=2.326 E(BOND)=555.110 E(ANGL)=186.525 | | E(DIHE)=1954.431 E(IMPR)=70.942 E(VDW )=1048.898 E(ELEC)=-26089.931 | | E(HARM)=0.000 E(CDIH)=1.138 E(NOE )=2.594 E(SANI)=80.551 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-22192.644 grad(E)=3.759 E(BOND)=555.085 E(ANGL)=186.733 | | E(DIHE)=1954.281 E(IMPR)=71.346 E(VDW )=1049.247 E(ELEC)=-26093.634 | | E(HARM)=0.000 E(CDIH)=1.135 E(NOE )=2.570 E(SANI)=80.592 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22192.914 grad(E)=2.877 E(BOND)=554.954 E(ANGL)=186.506 | | E(DIHE)=1954.312 E(IMPR)=70.666 E(VDW )=1049.152 E(ELEC)=-26092.798 | | E(HARM)=0.000 E(CDIH)=1.136 E(NOE )=2.575 E(SANI)=80.582 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0000 ----------------------- | Etotal =-22195.113 grad(E)=2.238 E(BOND)=555.282 E(ANGL)=187.046 | | E(DIHE)=1954.213 E(IMPR)=70.162 E(VDW )=1049.511 E(ELEC)=-26095.645 | | E(HARM)=0.000 E(CDIH)=1.136 E(NOE )=2.556 E(SANI)=80.626 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-22195.342 grad(E)=1.599 E(BOND)=555.124 E(ANGL)=186.816 | | E(DIHE)=1954.235 E(IMPR)=69.733 E(VDW )=1049.416 E(ELEC)=-26094.976 | | E(HARM)=0.000 E(CDIH)=1.136 E(NOE )=2.560 E(SANI)=80.615 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0000 ----------------------- | Etotal =-22196.661 grad(E)=1.397 E(BOND)=554.828 E(ANGL)=186.401 | | E(DIHE)=1954.239 E(IMPR)=69.527 E(VDW )=1049.490 E(ELEC)=-26095.457 | | E(HARM)=0.000 E(CDIH)=1.138 E(NOE )=2.555 E(SANI)=80.618 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0002 ----------------------- | Etotal =-22200.122 grad(E)=1.545 E(BOND)=554.442 E(ANGL)=185.745 | | E(DIHE)=1954.279 E(IMPR)=69.252 E(VDW )=1050.029 E(ELEC)=-26098.194 | | E(HARM)=0.000 E(CDIH)=1.153 E(NOE )=2.528 E(SANI)=80.645 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22199.725 grad(E)=5.789 E(BOND)=553.830 E(ANGL)=185.283 | | E(DIHE)=1954.170 E(IMPR)=73.510 E(VDW )=1050.623 E(ELEC)=-26101.307 | | E(HARM)=0.000 E(CDIH)=1.126 E(NOE )=2.495 E(SANI)=80.544 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22202.246 grad(E)=2.687 E(BOND)=553.824 E(ANGL)=185.122 | | E(DIHE)=1954.223 E(IMPR)=69.744 E(VDW )=1050.282 E(ELEC)=-26099.686 | | E(HARM)=0.000 E(CDIH)=1.140 E(NOE )=2.512 E(SANI)=80.595 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0000 ----------------------- | Etotal =-22204.893 grad(E)=1.496 E(BOND)=553.420 E(ANGL)=184.838 | | E(DIHE)=1954.207 E(IMPR)=69.136 E(VDW )=1050.558 E(ELEC)=-26101.189 | | E(HARM)=0.000 E(CDIH)=1.127 E(NOE )=2.492 E(SANI)=80.518 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22205.062 grad(E)=1.746 E(BOND)=553.425 E(ANGL)=184.922 | | E(DIHE)=1954.203 E(IMPR)=69.301 E(VDW )=1050.662 E(ELEC)=-26101.678 | | E(HARM)=0.000 E(CDIH)=1.123 E(NOE )=2.486 E(SANI)=80.494 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0000 ----------------------- | Etotal =-22206.852 grad(E)=1.314 E(BOND)=553.283 E(ANGL)=184.700 | | E(DIHE)=1954.147 E(IMPR)=68.940 E(VDW )=1050.873 E(ELEC)=-26102.838 | | E(HARM)=0.000 E(CDIH)=1.124 E(NOE )=2.476 E(SANI)=80.444 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-22207.661 grad(E)=1.875 E(BOND)=553.289 E(ANGL)=184.637 | | E(DIHE)=1954.078 E(IMPR)=69.498 E(VDW )=1051.165 E(ELEC)=-26104.299 | | E(HARM)=0.000 E(CDIH)=1.125 E(NOE )=2.464 E(SANI)=80.382 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-22210.742 grad(E)=2.005 E(BOND)=553.426 E(ANGL)=184.422 | | E(DIHE)=1954.000 E(IMPR)=69.210 E(VDW )=1051.810 E(ELEC)=-26107.466 | | E(HARM)=0.000 E(CDIH)=1.143 E(NOE )=2.442 E(SANI)=80.271 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-22210.853 grad(E)=2.409 E(BOND)=553.575 E(ANGL)=184.524 | | E(DIHE)=1953.983 E(IMPR)=69.451 E(VDW )=1051.971 E(ELEC)=-26108.189 | | E(HARM)=0.000 E(CDIH)=1.147 E(NOE )=2.437 E(SANI)=80.247 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-22210.165 grad(E)=4.553 E(BOND)=554.726 E(ANGL)=185.268 | | E(DIHE)=1953.901 E(IMPR)=71.792 E(VDW )=1052.883 E(ELEC)=-26112.441 | | E(HARM)=0.000 E(CDIH)=1.169 E(NOE )=2.410 E(SANI)=80.128 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22212.294 grad(E)=1.636 E(BOND)=553.959 E(ANGL)=184.701 | | E(DIHE)=1953.944 E(IMPR)=69.074 E(VDW )=1052.364 E(ELEC)=-26110.110 | | E(HARM)=0.000 E(CDIH)=1.157 E(NOE )=2.424 E(SANI)=80.192 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0000 ----------------------- | Etotal =-22213.453 grad(E)=1.384 E(BOND)=554.015 E(ANGL)=184.591 | | E(DIHE)=1953.928 E(IMPR)=68.858 E(VDW )=1052.519 E(ELEC)=-26111.116 | | E(HARM)=0.000 E(CDIH)=1.157 E(NOE )=2.419 E(SANI)=80.175 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-22215.708 grad(E)=1.632 E(BOND)=554.896 E(ANGL)=184.976 | | E(DIHE)=1953.871 E(IMPR)=69.090 E(VDW )=1053.263 E(ELEC)=-26115.464 | | E(HARM)=0.000 E(CDIH)=1.159 E(NOE )=2.397 E(SANI)=80.106 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22218.048 grad(E)=2.431 E(BOND)=555.967 E(ANGL)=185.265 | | E(DIHE)=1953.693 E(IMPR)=70.100 E(VDW )=1054.115 E(ELEC)=-26120.758 | | E(HARM)=0.000 E(CDIH)=1.147 E(NOE )=2.372 E(SANI)=80.053 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22218.298 grad(E)=1.838 E(BOND)=555.606 E(ANGL)=185.059 | | E(DIHE)=1953.734 E(IMPR)=69.322 E(VDW )=1053.897 E(ELEC)=-26119.506 | | E(HARM)=0.000 E(CDIH)=1.150 E(NOE )=2.378 E(SANI)=80.064 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-22221.668 grad(E)=1.780 E(BOND)=556.015 E(ANGL)=184.981 | | E(DIHE)=1953.649 E(IMPR)=69.015 E(VDW )=1054.584 E(ELEC)=-26123.465 | | E(HARM)=0.000 E(CDIH)=1.143 E(NOE )=2.364 E(SANI)=80.047 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-22222.004 grad(E)=2.388 E(BOND)=556.422 E(ANGL)=185.224 | | E(DIHE)=1953.616 E(IMPR)=69.448 E(VDW )=1054.913 E(ELEC)=-26125.166 | | E(HARM)=0.000 E(CDIH)=1.140 E(NOE )=2.358 E(SANI)=80.042 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-22219.982 grad(E)=5.729 E(BOND)=557.754 E(ANGL)=185.774 | | E(DIHE)=1953.515 E(IMPR)=73.741 E(VDW )=1056.087 E(ELEC)=-26130.357 | | E(HARM)=0.000 E(CDIH)=1.141 E(NOE )=2.341 E(SANI)=80.023 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22223.460 grad(E)=1.785 E(BOND)=556.785 E(ANGL)=185.254 | | E(DIHE)=1953.574 E(IMPR)=69.265 E(VDW )=1055.348 E(ELEC)=-26127.210 | | E(HARM)=0.000 E(CDIH)=1.140 E(NOE )=2.351 E(SANI)=80.033 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-22224.871 grad(E)=1.454 E(BOND)=556.716 E(ANGL)=184.935 | | E(DIHE)=1953.565 E(IMPR)=68.945 E(VDW )=1055.586 E(ELEC)=-26128.134 | | E(HARM)=0.000 E(CDIH)=1.142 E(NOE )=2.349 E(SANI)=80.025 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-22227.069 grad(E)=1.528 E(BOND)=557.243 E(ANGL)=184.732 | | E(DIHE)=1953.541 E(IMPR)=68.807 E(VDW )=1056.518 E(ELEC)=-26131.405 | | E(HARM)=0.000 E(CDIH)=1.148 E(NOE )=2.344 E(SANI)=80.002 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-22224.956 grad(E)=5.773 E(BOND)=557.849 E(ANGL)=184.478 | | E(DIHE)=1953.328 E(IMPR)=73.126 E(VDW )=1057.412 E(ELEC)=-26134.540 | | E(HARM)=0.000 E(CDIH)=1.132 E(NOE )=2.344 E(SANI)=79.915 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22227.987 grad(E)=1.862 E(BOND)=557.329 E(ANGL)=184.498 | | E(DIHE)=1953.464 E(IMPR)=68.963 E(VDW )=1056.822 E(ELEC)=-26132.520 | | E(HARM)=0.000 E(CDIH)=1.142 E(NOE )=2.344 E(SANI)=79.970 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0000 ----------------------- | Etotal =-22229.490 grad(E)=1.338 E(BOND)=557.312 E(ANGL)=184.123 | | E(DIHE)=1953.414 E(IMPR)=68.748 E(VDW )=1057.125 E(ELEC)=-26133.605 | | E(HARM)=0.000 E(CDIH)=1.134 E(NOE )=2.342 E(SANI)=79.915 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-22230.527 grad(E)=1.496 E(BOND)=557.662 E(ANGL)=183.949 | | E(DIHE)=1953.331 E(IMPR)=69.071 E(VDW )=1057.697 E(ELEC)=-26135.516 | | E(HARM)=0.000 E(CDIH)=1.121 E(NOE )=2.339 E(SANI)=79.819 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-22232.442 grad(E)=1.377 E(BOND)=557.742 E(ANGL)=183.768 | | E(DIHE)=1953.295 E(IMPR)=68.965 E(VDW )=1058.342 E(ELEC)=-26137.721 | | E(HARM)=0.000 E(CDIH)=1.119 E(NOE )=2.335 E(SANI)=79.715 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22232.525 grad(E)=1.659 E(BOND)=557.814 E(ANGL)=183.780 | | E(DIHE)=1953.287 E(IMPR)=69.224 E(VDW )=1058.515 E(ELEC)=-26138.286 | | E(HARM)=0.000 E(CDIH)=1.118 E(NOE )=2.334 E(SANI)=79.689 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-22235.111 grad(E)=1.417 E(BOND)=557.818 E(ANGL)=183.770 | | E(DIHE)=1953.258 E(IMPR)=68.937 E(VDW )=1059.397 E(ELEC)=-26141.332 | | E(HARM)=0.000 E(CDIH)=1.129 E(NOE )=2.326 E(SANI)=79.586 | ------------------------------------------------------------------------------- NBONDS: found 805505 intra-atom interactions --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22235.355 grad(E)=1.844 E(BOND)=558.007 E(ANGL)=183.996 | | E(DIHE)=1953.248 E(IMPR)=69.201 E(VDW )=1059.786 E(ELEC)=-26142.595 | | E(HARM)=0.000 E(CDIH)=1.133 E(NOE )=2.323 E(SANI)=79.545 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-22232.362 grad(E)=6.156 E(BOND)=558.545 E(ANGL)=184.736 | | E(DIHE)=1953.221 E(IMPR)=73.900 E(VDW )=1061.195 E(ELEC)=-26146.905 | | E(HARM)=0.000 E(CDIH)=1.143 E(NOE )=2.314 E(SANI)=79.489 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22236.281 grad(E)=1.662 E(BOND)=558.074 E(ANGL)=184.115 | | E(DIHE)=1953.238 E(IMPR)=69.088 E(VDW )=1060.230 E(ELEC)=-26144.007 | | E(HARM)=0.000 E(CDIH)=1.136 E(NOE )=2.319 E(SANI)=79.526 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0000 ----------------------- | Etotal =-22237.577 grad(E)=1.316 E(BOND)=557.948 E(ANGL)=183.993 | | E(DIHE)=1953.179 E(IMPR)=68.870 E(VDW )=1060.600 E(ELEC)=-26145.157 | | E(HARM)=0.000 E(CDIH)=1.136 E(NOE )=2.316 E(SANI)=79.537 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-22239.216 grad(E)=1.381 E(BOND)=558.123 E(ANGL)=184.299 | | E(DIHE)=1953.013 E(IMPR)=69.121 E(VDW )=1061.756 E(ELEC)=-26148.546 | | E(HARM)=0.000 E(CDIH)=1.135 E(NOE )=2.309 E(SANI)=79.573 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-22241.183 grad(E)=1.600 E(BOND)=557.955 E(ANGL)=184.238 | | E(DIHE)=1952.934 E(IMPR)=69.095 E(VDW )=1062.693 E(ELEC)=-26151.168 | | E(HARM)=0.000 E(CDIH)=1.125 E(NOE )=2.304 E(SANI)=79.641 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22241.183 grad(E)=1.600 E(BOND)=557.955 E(ANGL)=184.238 | | E(DIHE)=1952.934 E(IMPR)=69.095 E(VDW )=1062.693 E(ELEC)=-26151.168 | | E(HARM)=0.000 E(CDIH)=1.125 E(NOE )=2.304 E(SANI)=79.641 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-22241.703 grad(E)=3.180 E(BOND)=557.900 E(ANGL)=184.310 | | E(DIHE)=1952.799 E(IMPR)=69.956 E(VDW )=1063.645 E(ELEC)=-26153.447 | | E(HARM)=0.000 E(CDIH)=1.116 E(NOE )=2.302 E(SANI)=79.715 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22242.316 grad(E)=1.745 E(BOND)=557.832 E(ANGL)=184.166 | | E(DIHE)=1952.855 E(IMPR)=68.975 E(VDW )=1063.232 E(ELEC)=-26152.482 | | E(HARM)=0.000 E(CDIH)=1.120 E(NOE )=2.303 E(SANI)=79.683 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0000 ----------------------- | Etotal =-22243.508 grad(E)=1.224 E(BOND)=557.621 E(ANGL)=183.919 | | E(DIHE)=1952.828 E(IMPR)=68.729 E(VDW )=1063.791 E(ELEC)=-26153.526 | | E(HARM)=0.000 E(CDIH)=1.119 E(NOE )=2.301 E(SANI)=79.709 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22243.512 grad(E)=1.280 E(BOND)=557.616 E(ANGL)=183.916 | | E(DIHE)=1952.826 E(IMPR)=68.759 E(VDW )=1063.823 E(ELEC)=-26153.583 | | E(HARM)=0.000 E(CDIH)=1.119 E(NOE )=2.301 E(SANI)=79.711 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0000 ----------------------- | Etotal =-22244.563 grad(E)=1.036 E(BOND)=557.348 E(ANGL)=183.557 | | E(DIHE)=1952.787 E(IMPR)=68.524 E(VDW )=1064.178 E(ELEC)=-26154.098 | | E(HARM)=0.000 E(CDIH)=1.121 E(NOE )=2.301 E(SANI)=79.719 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22245.700 grad(E)=1.402 E(BOND)=557.071 E(ANGL)=183.151 | | E(DIHE)=1952.692 E(IMPR)=68.504 E(VDW )=1065.133 E(ELEC)=-26155.422 | | E(HARM)=0.000 E(CDIH)=1.126 E(NOE )=2.303 E(SANI)=79.743 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-22242.275 grad(E)=6.297 E(BOND)=556.843 E(ANGL)=183.103 | | E(DIHE)=1952.658 E(IMPR)=73.260 E(VDW )=1066.590 E(ELEC)=-26157.934 | | E(HARM)=0.000 E(CDIH)=1.127 E(NOE )=2.311 E(SANI)=79.767 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22246.313 grad(E)=1.531 E(BOND)=556.923 E(ANGL)=183.040 | | E(DIHE)=1952.681 E(IMPR)=68.460 E(VDW )=1065.531 E(ELEC)=-26156.128 | | E(HARM)=0.000 E(CDIH)=1.126 E(NOE )=2.305 E(SANI)=79.749 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0000 ----------------------- | Etotal =-22247.385 grad(E)=1.208 E(BOND)=556.711 E(ANGL)=182.915 | | E(DIHE)=1952.660 E(IMPR)=68.240 E(VDW )=1065.937 E(ELEC)=-26157.032 | | E(HARM)=0.000 E(CDIH)=1.126 E(NOE )=2.308 E(SANI)=79.750 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-22248.750 grad(E)=1.163 E(BOND)=556.634 E(ANGL)=183.272 | | E(DIHE)=1952.602 E(IMPR)=68.061 E(VDW )=1067.198 E(ELEC)=-26159.715 | | E(HARM)=0.000 E(CDIH)=1.125 E(NOE )=2.317 E(SANI)=79.756 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-22250.259 grad(E)=1.271 E(BOND)=556.691 E(ANGL)=183.257 | | E(DIHE)=1952.559 E(IMPR)=68.019 E(VDW )=1068.216 E(ELEC)=-26162.212 | | E(HARM)=0.000 E(CDIH)=1.135 E(NOE )=2.324 E(SANI)=79.751 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22250.286 grad(E)=1.437 E(BOND)=556.735 E(ANGL)=183.299 | | E(DIHE)=1952.553 E(IMPR)=68.132 E(VDW )=1068.376 E(ELEC)=-26162.594 | | E(HARM)=0.000 E(CDIH)=1.137 E(NOE )=2.325 E(SANI)=79.751 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-22251.834 grad(E)=1.243 E(BOND)=557.205 E(ANGL)=183.478 | | E(DIHE)=1952.489 E(IMPR)=67.847 E(VDW )=1069.611 E(ELEC)=-26165.706 | | E(HARM)=0.000 E(CDIH)=1.153 E(NOE )=2.333 E(SANI)=79.756 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22251.834 grad(E)=1.251 E(BOND)=557.211 E(ANGL)=183.482 | | E(DIHE)=1952.489 E(IMPR)=67.851 E(VDW )=1069.621 E(ELEC)=-26165.731 | | E(HARM)=0.000 E(CDIH)=1.153 E(NOE )=2.333 E(SANI)=79.756 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-22251.949 grad(E)=3.033 E(BOND)=557.464 E(ANGL)=183.384 | | E(DIHE)=1952.379 E(IMPR)=68.987 E(VDW )=1070.558 E(ELEC)=-26168.007 | | E(HARM)=0.000 E(CDIH)=1.161 E(NOE )=2.338 E(SANI)=79.787 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-22252.436 grad(E)=1.533 E(BOND)=557.305 E(ANGL)=183.379 | | E(DIHE)=1952.430 E(IMPR)=68.005 E(VDW )=1070.110 E(ELEC)=-26166.929 | | E(HARM)=0.000 E(CDIH)=1.157 E(NOE )=2.336 E(SANI)=79.772 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0000 ----------------------- | Etotal =-22253.438 grad(E)=1.121 E(BOND)=557.315 E(ANGL)=183.153 | | E(DIHE)=1952.405 E(IMPR)=67.844 E(VDW )=1070.586 E(ELEC)=-26168.028 | | E(HARM)=0.000 E(CDIH)=1.160 E(NOE )=2.337 E(SANI)=79.789 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22254.232 grad(E)=1.143 E(BOND)=557.650 E(ANGL)=183.138 | | E(DIHE)=1952.362 E(IMPR)=67.932 E(VDW )=1071.560 E(ELEC)=-26170.205 | | E(HARM)=0.000 E(CDIH)=1.167 E(NOE )=2.340 E(SANI)=79.824 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-22255.160 grad(E)=1.853 E(BOND)=557.606 E(ANGL)=182.915 | | E(DIHE)=1952.340 E(IMPR)=68.109 E(VDW )=1072.317 E(ELEC)=-26171.789 | | E(HARM)=0.000 E(CDIH)=1.169 E(NOE )=2.339 E(SANI)=79.834 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22255.160 grad(E)=1.829 E(BOND)=557.605 E(ANGL)=182.916 | | E(DIHE)=1952.340 E(IMPR)=68.098 E(VDW )=1072.307 E(ELEC)=-26171.769 | | E(HARM)=0.000 E(CDIH)=1.169 E(NOE )=2.339 E(SANI)=79.834 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0000 ----------------------- | Etotal =-22256.366 grad(E)=1.073 E(BOND)=557.646 E(ANGL)=182.851 | | E(DIHE)=1952.307 E(IMPR)=67.735 E(VDW )=1073.085 E(ELEC)=-26173.342 | | E(HARM)=0.000 E(CDIH)=1.168 E(NOE )=2.340 E(SANI)=79.844 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22256.484 grad(E)=1.264 E(BOND)=557.740 E(ANGL)=182.915 | | E(DIHE)=1952.294 E(IMPR)=67.799 E(VDW )=1073.424 E(ELEC)=-26174.013 | | E(HARM)=0.000 E(CDIH)=1.168 E(NOE )=2.340 E(SANI)=79.848 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0000 ----------------------- | Etotal =-22257.379 grad(E)=0.914 E(BOND)=557.719 E(ANGL)=182.848 | | E(DIHE)=1952.241 E(IMPR)=67.515 E(VDW )=1073.979 E(ELEC)=-26175.024 | | E(HARM)=0.000 E(CDIH)=1.164 E(NOE )=2.341 E(SANI)=79.839 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22257.679 grad(E)=1.190 E(BOND)=557.780 E(ANGL)=182.872 | | E(DIHE)=1952.189 E(IMPR)=67.642 E(VDW )=1074.545 E(ELEC)=-26176.038 | | E(HARM)=0.000 E(CDIH)=1.160 E(NOE )=2.341 E(SANI)=79.830 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-22259.128 grad(E)=0.891 E(BOND)=557.747 E(ANGL)=182.783 | | E(DIHE)=1952.130 E(IMPR)=67.343 E(VDW )=1075.542 E(ELEC)=-26177.956 | | E(HARM)=0.000 E(CDIH)=1.147 E(NOE )=2.342 E(SANI)=79.794 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-22259.388 grad(E)=1.158 E(BOND)=557.909 E(ANGL)=182.950 | | E(DIHE)=1952.094 E(IMPR)=67.390 E(VDW )=1076.197 E(ELEC)=-26179.184 | | E(HARM)=0.000 E(CDIH)=1.140 E(NOE )=2.343 E(SANI)=79.772 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22256.412 grad(E)=5.690 E(BOND)=558.479 E(ANGL)=183.337 | | E(DIHE)=1951.942 E(IMPR)=71.715 E(VDW )=1077.748 E(ELEC)=-26182.834 | | E(HARM)=0.000 E(CDIH)=1.134 E(NOE )=2.343 E(SANI)=79.724 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22259.805 grad(E)=1.301 E(BOND)=557.998 E(ANGL)=182.985 | | E(DIHE)=1952.054 E(IMPR)=67.458 E(VDW )=1076.592 E(ELEC)=-26180.131 | | E(HARM)=0.000 E(CDIH)=1.138 E(NOE )=2.343 E(SANI)=79.759 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0000 ----------------------- | Etotal =-22260.525 grad(E)=1.030 E(BOND)=558.080 E(ANGL)=182.957 | | E(DIHE)=1952.026 E(IMPR)=67.375 E(VDW )=1076.980 E(ELEC)=-26181.173 | | E(HARM)=0.000 E(CDIH)=1.139 E(NOE )=2.343 E(SANI)=79.747 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-22261.356 grad(E)=1.108 E(BOND)=558.605 E(ANGL)=183.261 | | E(DIHE)=1951.954 E(IMPR)=67.567 E(VDW )=1078.069 E(ELEC)=-26184.011 | | E(HARM)=0.000 E(CDIH)=1.141 E(NOE )=2.342 E(SANI)=79.717 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-22262.517 grad(E)=1.223 E(BOND)=558.862 E(ANGL)=183.127 | | E(DIHE)=1951.888 E(IMPR)=67.791 E(VDW )=1079.156 E(ELEC)=-26186.499 | | E(HARM)=0.000 E(CDIH)=1.133 E(NOE )=2.342 E(SANI)=79.684 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22262.524 grad(E)=1.312 E(BOND)=558.897 E(ANGL)=183.132 | | E(DIHE)=1951.882 E(IMPR)=67.869 E(VDW )=1079.250 E(ELEC)=-26186.709 | | E(HARM)=0.000 E(CDIH)=1.133 E(NOE )=2.342 E(SANI)=79.681 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-22263.822 grad(E)=1.349 E(BOND)=558.940 E(ANGL)=182.985 | | E(DIHE)=1951.858 E(IMPR)=67.908 E(VDW )=1080.471 E(ELEC)=-26189.092 | | E(HARM)=0.000 E(CDIH)=1.120 E(NOE )=2.347 E(SANI)=79.642 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22263.838 grad(E)=1.494 E(BOND)=558.973 E(ANGL)=183.001 | | E(DIHE)=1951.855 E(IMPR)=67.993 E(VDW )=1080.627 E(ELEC)=-26189.390 | | E(HARM)=0.000 E(CDIH)=1.118 E(NOE )=2.347 E(SANI)=79.637 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-22263.707 grad(E)=2.961 E(BOND)=558.913 E(ANGL)=183.140 | | E(DIHE)=1951.803 E(IMPR)=69.140 E(VDW )=1082.028 E(ELEC)=-26191.809 | | E(HARM)=0.000 E(CDIH)=1.104 E(NOE )=2.360 E(SANI)=79.614 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22264.464 grad(E)=1.250 E(BOND)=558.887 E(ANGL)=182.995 | | E(DIHE)=1951.830 E(IMPR)=67.991 E(VDW )=1081.286 E(ELEC)=-26190.543 | | E(HARM)=0.000 E(CDIH)=1.111 E(NOE )=2.353 E(SANI)=79.626 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0000 ----------------------- | Etotal =-22265.218 grad(E)=1.040 E(BOND)=558.575 E(ANGL)=182.858 | | E(DIHE)=1951.823 E(IMPR)=67.862 E(VDW )=1081.710 E(ELEC)=-26191.132 | | E(HARM)=0.000 E(CDIH)=1.108 E(NOE )=2.358 E(SANI)=79.619 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-22266.427 grad(E)=1.127 E(BOND)=557.890 E(ANGL)=182.914 | | E(DIHE)=1951.804 E(IMPR)=67.852 E(VDW )=1083.310 E(ELEC)=-26193.273 | | E(HARM)=0.000 E(CDIH)=1.100 E(NOE )=2.378 E(SANI)=79.599 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22264.702 grad(E)=4.918 E(BOND)=557.402 E(ANGL)=182.612 | | E(DIHE)=1951.864 E(IMPR)=70.814 E(VDW )=1084.930 E(ELEC)=-26195.430 | | E(HARM)=0.000 E(CDIH)=1.089 E(NOE )=2.398 E(SANI)=79.620 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-22266.921 grad(E)=1.465 E(BOND)=557.669 E(ANGL)=182.736 | | E(DIHE)=1951.822 E(IMPR)=67.913 E(VDW )=1083.819 E(ELEC)=-26193.965 | | E(HARM)=0.000 E(CDIH)=1.096 E(NOE )=2.384 E(SANI)=79.605 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0000 ----------------------- | Etotal =-22267.742 grad(E)=1.072 E(BOND)=557.484 E(ANGL)=182.495 | | E(DIHE)=1951.819 E(IMPR)=67.747 E(VDW )=1084.339 E(ELEC)=-26194.729 | | E(HARM)=0.000 E(CDIH)=1.092 E(NOE )=2.391 E(SANI)=79.620 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-22268.390 grad(E)=1.032 E(BOND)=557.361 E(ANGL)=182.349 | | E(DIHE)=1951.817 E(IMPR)=67.783 E(VDW )=1085.396 E(ELEC)=-26196.237 | | E(HARM)=0.000 E(CDIH)=1.083 E(NOE )=2.406 E(SANI)=79.651 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-22269.332 grad(E)=0.842 E(BOND)=557.317 E(ANGL)=182.142 | | E(DIHE)=1951.816 E(IMPR)=67.659 E(VDW )=1086.123 E(ELEC)=-26197.551 | | E(HARM)=0.000 E(CDIH)=1.081 E(NOE )=2.415 E(SANI)=79.667 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-22269.550 grad(E)=1.139 E(BOND)=557.385 E(ANGL)=182.102 | | E(DIHE)=1951.817 E(IMPR)=67.830 E(VDW )=1086.691 E(ELEC)=-26198.555 | | E(HARM)=0.000 E(CDIH)=1.080 E(NOE )=2.422 E(SANI)=79.680 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-22270.315 grad(E)=1.264 E(BOND)=557.767 E(ANGL)=182.278 | | E(DIHE)=1951.794 E(IMPR)=67.837 E(VDW )=1088.021 E(ELEC)=-26201.215 | | E(HARM)=0.000 E(CDIH)=1.079 E(NOE )=2.438 E(SANI)=79.686 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22270.415 grad(E)=0.950 E(BOND)=557.623 E(ANGL)=182.173 | | E(DIHE)=1951.799 E(IMPR)=67.656 E(VDW )=1087.678 E(ELEC)=-26200.540 | | E(HARM)=0.000 E(CDIH)=1.079 E(NOE )=2.434 E(SANI)=79.684 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-22271.184 grad(E)=1.089 E(BOND)=557.717 E(ANGL)=182.164 | | E(DIHE)=1951.779 E(IMPR)=67.609 E(VDW )=1088.299 E(ELEC)=-26201.937 | | E(HARM)=0.000 E(CDIH)=1.079 E(NOE )=2.441 E(SANI)=79.665 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22271.313 grad(E)=1.585 E(BOND)=557.830 E(ANGL)=182.234 | | E(DIHE)=1951.767 E(IMPR)=67.783 E(VDW )=1088.685 E(ELEC)=-26202.790 | | E(HARM)=0.000 E(CDIH)=1.079 E(NOE )=2.446 E(SANI)=79.653 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0000 ----------------------- | Etotal =-22271.889 grad(E)=1.472 E(BOND)=558.199 E(ANGL)=182.507 | | E(DIHE)=1951.688 E(IMPR)=67.891 E(VDW )=1089.720 E(ELEC)=-26205.054 | | E(HARM)=0.000 E(CDIH)=1.079 E(NOE )=2.459 E(SANI)=79.622 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22271.974 grad(E)=1.048 E(BOND)=558.076 E(ANGL)=182.401 | | E(DIHE)=1951.708 E(IMPR)=67.689 E(VDW )=1089.443 E(ELEC)=-26204.456 | | E(HARM)=0.000 E(CDIH)=1.079 E(NOE )=2.455 E(SANI)=79.630 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0000 ----------------------- | Etotal =-22272.433 grad(E)=0.886 E(BOND)=558.075 E(ANGL)=182.303 | | E(DIHE)=1951.702 E(IMPR)=67.600 E(VDW )=1089.741 E(ELEC)=-26205.017 | | E(HARM)=0.000 E(CDIH)=1.080 E(NOE )=2.458 E(SANI)=79.623 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-22273.109 grad(E)=1.120 E(BOND)=558.251 E(ANGL)=182.190 | | E(DIHE)=1951.684 E(IMPR)=67.754 E(VDW )=1090.771 E(ELEC)=-26206.913 | | E(HARM)=0.000 E(CDIH)=1.085 E(NOE )=2.467 E(SANI)=79.600 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-22273.525 grad(E)=2.089 E(BOND)=558.416 E(ANGL)=181.883 | | E(DIHE)=1951.725 E(IMPR)=68.198 E(VDW )=1092.151 E(ELEC)=-26209.066 | | E(HARM)=0.000 E(CDIH)=1.095 E(NOE )=2.473 E(SANI)=79.600 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22273.804 grad(E)=1.262 E(BOND)=558.299 E(ANGL)=181.936 | | E(DIHE)=1951.708 E(IMPR)=67.713 E(VDW )=1091.609 E(ELEC)=-26208.231 | | E(HARM)=0.000 E(CDIH)=1.091 E(NOE )=2.471 E(SANI)=79.600 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-22274.251 grad(E)=1.562 E(BOND)=558.339 E(ANGL)=181.715 | | E(DIHE)=1951.706 E(IMPR)=67.871 E(VDW )=1092.446 E(ELEC)=-26209.522 | | E(HARM)=0.000 E(CDIH)=1.096 E(NOE )=2.473 E(SANI)=79.625 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22274.316 grad(E)=1.146 E(BOND)=558.310 E(ANGL)=181.749 | | E(DIHE)=1951.706 E(IMPR)=67.691 E(VDW )=1092.224 E(ELEC)=-26209.182 | | E(HARM)=0.000 E(CDIH)=1.095 E(NOE )=2.473 E(SANI)=79.618 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0000 ----------------------- | Etotal =-22275.009 grad(E)=0.888 E(BOND)=558.255 E(ANGL)=181.544 | | E(DIHE)=1951.704 E(IMPR)=67.499 E(VDW )=1092.684 E(ELEC)=-26209.905 | | E(HARM)=0.000 E(CDIH)=1.097 E(NOE )=2.471 E(SANI)=79.642 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22275.624 grad(E)=0.957 E(BOND)=558.346 E(ANGL)=181.388 | | E(DIHE)=1951.702 E(IMPR)=67.441 E(VDW )=1093.711 E(ELEC)=-26211.479 | | E(HARM)=0.000 E(CDIH)=1.102 E(NOE )=2.468 E(SANI)=79.697 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-22276.617 grad(E)=1.340 E(BOND)=558.469 E(ANGL)=181.328 | | E(DIHE)=1951.638 E(IMPR)=67.447 E(VDW )=1094.712 E(ELEC)=-26213.557 | | E(HARM)=0.000 E(CDIH)=1.101 E(NOE )=2.458 E(SANI)=79.786 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22276.649 grad(E)=1.589 E(BOND)=558.534 E(ANGL)=181.365 | | E(DIHE)=1951.625 E(IMPR)=67.535 E(VDW )=1094.930 E(ELEC)=-26214.001 | | E(HARM)=0.000 E(CDIH)=1.101 E(NOE )=2.456 E(SANI)=79.806 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-22276.871 grad(E)=1.942 E(BOND)=559.132 E(ANGL)=181.801 | | E(DIHE)=1951.539 E(IMPR)=67.734 E(VDW )=1096.200 E(ELEC)=-26216.743 | | E(HARM)=0.000 E(CDIH)=1.101 E(NOE )=2.444 E(SANI)=79.922 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22277.223 grad(E)=0.931 E(BOND)=558.820 E(ANGL)=181.549 | | E(DIHE)=1951.576 E(IMPR)=67.314 E(VDW )=1095.637 E(ELEC)=-26215.539 | | E(HARM)=0.000 E(CDIH)=1.101 E(NOE )=2.449 E(SANI)=79.871 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0000 ----------------------- | Etotal =-22277.536 grad(E)=0.850 E(BOND)=558.889 E(ANGL)=181.530 | | E(DIHE)=1951.566 E(IMPR)=67.261 E(VDW )=1095.854 E(ELEC)=-26216.070 | | E(HARM)=0.000 E(CDIH)=1.102 E(NOE )=2.446 E(SANI)=79.885 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-22278.587 grad(E)=1.022 E(BOND)=559.734 E(ANGL)=181.857 | | E(DIHE)=1951.499 E(IMPR)=67.230 E(VDW )=1097.445 E(ELEC)=-26219.881 | | E(HARM)=0.000 E(CDIH)=1.110 E(NOE )=2.424 E(SANI)=79.994 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22279.546 grad(E)=1.634 E(BOND)=560.649 E(ANGL)=182.022 | | E(DIHE)=1951.428 E(IMPR)=67.751 E(VDW )=1099.234 E(ELEC)=-26224.175 | | E(HARM)=0.000 E(CDIH)=1.105 E(NOE )=2.402 E(SANI)=80.038 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-22279.639 grad(E)=1.272 E(BOND)=560.394 E(ANGL)=181.927 | | E(DIHE)=1951.443 E(IMPR)=67.431 E(VDW )=1098.818 E(ELEC)=-26223.193 | | E(HARM)=0.000 E(CDIH)=1.106 E(NOE )=2.407 E(SANI)=80.028 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-22280.529 grad(E)=1.783 E(BOND)=560.960 E(ANGL)=182.049 | | E(DIHE)=1951.391 E(IMPR)=67.572 E(VDW )=1100.181 E(ELEC)=-26226.221 | | E(HARM)=0.000 E(CDIH)=1.102 E(NOE )=2.392 E(SANI)=80.045 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22280.551 grad(E)=1.553 E(BOND)=560.864 E(ANGL)=182.006 | | E(DIHE)=1951.397 E(IMPR)=67.464 E(VDW )=1099.997 E(ELEC)=-26225.819 | | E(HARM)=0.000 E(CDIH)=1.102 E(NOE )=2.394 E(SANI)=80.042 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0000 ----------------------- | Etotal =-22281.128 grad(E)=1.413 E(BOND)=561.296 E(ANGL)=182.180 | | E(DIHE)=1951.413 E(IMPR)=67.435 E(VDW )=1101.172 E(ELEC)=-26228.169 | | E(HARM)=0.000 E(CDIH)=1.104 E(NOE )=2.383 E(SANI)=80.058 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22281.218 grad(E)=0.996 E(BOND)=561.155 E(ANGL)=182.103 | | E(DIHE)=1951.408 E(IMPR)=67.257 E(VDW )=1100.853 E(ELEC)=-26227.538 | | E(HARM)=0.000 E(CDIH)=1.103 E(NOE )=2.386 E(SANI)=80.054 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0000 ----------------------- | Etotal =-22281.651 grad(E)=0.853 E(BOND)=561.057 E(ANGL)=182.029 | | E(DIHE)=1951.409 E(IMPR)=67.165 E(VDW )=1101.150 E(ELEC)=-26228.018 | | E(HARM)=0.000 E(CDIH)=1.109 E(NOE )=2.384 E(SANI)=80.065 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-22282.375 grad(E)=1.016 E(BOND)=560.917 E(ANGL)=182.059 | | E(DIHE)=1951.416 E(IMPR)=67.161 E(VDW )=1102.292 E(ELEC)=-26229.836 | | E(HARM)=0.000 E(CDIH)=1.129 E(NOE )=2.378 E(SANI)=80.109 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22281.288 grad(E)=3.700 E(BOND)=560.708 E(ANGL)=182.316 | | E(DIHE)=1951.324 E(IMPR)=68.812 E(VDW )=1103.849 E(ELEC)=-26231.998 | | E(HARM)=0.000 E(CDIH)=1.145 E(NOE )=2.376 E(SANI)=80.180 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-22282.768 grad(E)=1.176 E(BOND)=560.786 E(ANGL)=182.069 | | E(DIHE)=1951.384 E(IMPR)=67.105 E(VDW )=1102.816 E(ELEC)=-26230.572 | | E(HARM)=0.000 E(CDIH)=1.134 E(NOE )=2.377 E(SANI)=80.133 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0000 ----------------------- | Etotal =-22283.327 grad(E)=0.854 E(BOND)=560.602 E(ANGL)=182.024 | | E(DIHE)=1951.352 E(IMPR)=66.976 E(VDW )=1103.355 E(ELEC)=-26231.298 | | E(HARM)=0.000 E(CDIH)=1.136 E(NOE )=2.376 E(SANI)=80.150 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-22283.445 grad(E)=1.084 E(BOND)=560.515 E(ANGL)=182.052 | | E(DIHE)=1951.329 E(IMPR)=67.058 E(VDW )=1103.746 E(ELEC)=-26231.820 | | E(HARM)=0.000 E(CDIH)=1.138 E(NOE )=2.376 E(SANI)=80.162 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-22284.199 grad(E)=0.781 E(BOND)=560.413 E(ANGL)=182.139 | | E(DIHE)=1951.274 E(IMPR)=66.860 E(VDW )=1104.557 E(ELEC)=-26233.131 | | E(HARM)=0.000 E(CDIH)=1.135 E(NOE )=2.378 E(SANI)=80.176 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22284.308 grad(E)=0.948 E(BOND)=560.414 E(ANGL)=182.255 | | E(DIHE)=1951.246 E(IMPR)=66.925 E(VDW )=1105.007 E(ELEC)=-26233.850 | | E(HARM)=0.000 E(CDIH)=1.133 E(NOE )=2.379 E(SANI)=80.184 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-22285.186 grad(E)=1.087 E(BOND)=560.458 E(ANGL)=182.310 | | E(DIHE)=1951.192 E(IMPR)=66.938 E(VDW )=1105.918 E(ELEC)=-26235.682 | | E(HARM)=0.000 E(CDIH)=1.130 E(NOE )=2.383 E(SANI)=80.168 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-22285.365 grad(E)=1.645 E(BOND)=560.582 E(ANGL)=182.463 | | E(DIHE)=1951.156 E(IMPR)=67.164 E(VDW )=1106.563 E(ELEC)=-26236.963 | | E(HARM)=0.000 E(CDIH)=1.127 E(NOE )=2.386 E(SANI)=80.157 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0000 ----------------------- | Etotal =-22285.748 grad(E)=1.849 E(BOND)=561.071 E(ANGL)=183.037 | | E(DIHE)=1951.106 E(IMPR)=67.368 E(VDW )=1108.158 E(ELEC)=-26240.131 | | E(HARM)=0.000 E(CDIH)=1.122 E(NOE )=2.393 E(SANI)=80.127 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22286.011 grad(E)=1.006 E(BOND)=560.835 E(ANGL)=182.758 | | E(DIHE)=1951.125 E(IMPR)=66.983 E(VDW )=1107.533 E(ELEC)=-26238.897 | | E(HARM)=0.000 E(CDIH)=1.124 E(NOE )=2.390 E(SANI)=80.138 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0000 ----------------------- | Etotal =-22286.405 grad(E)=0.911 E(BOND)=560.825 E(ANGL)=182.750 | | E(DIHE)=1951.106 E(IMPR)=66.971 E(VDW )=1107.850 E(ELEC)=-26239.557 | | E(HARM)=0.000 E(CDIH)=1.124 E(NOE )=2.392 E(SANI)=80.134 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-22287.646 grad(E)=1.065 E(BOND)=561.198 E(ANGL)=183.269 | | E(DIHE)=1950.988 E(IMPR)=67.261 E(VDW )=1110.032 E(ELEC)=-26244.025 | | E(HARM)=0.000 E(CDIH)=1.122 E(NOE )=2.404 E(SANI)=80.105 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22288.543 grad(E)=2.282 E(BOND)=561.302 E(ANGL)=183.341 | | E(DIHE)=1950.971 E(IMPR)=68.156 E(VDW )=1112.600 E(ELEC)=-26248.521 | | E(HARM)=0.000 E(CDIH)=1.126 E(NOE )=2.418 E(SANI)=80.065 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-22288.773 grad(E)=1.575 E(BOND)=561.193 E(ANGL)=183.238 | | E(DIHE)=1950.975 E(IMPR)=67.535 E(VDW )=1111.793 E(ELEC)=-26247.123 | | E(HARM)=0.000 E(CDIH)=1.125 E(NOE )=2.414 E(SANI)=80.077 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-22289.775 grad(E)=1.827 E(BOND)=561.290 E(ANGL)=183.262 | | E(DIHE)=1950.948 E(IMPR)=67.597 E(VDW )=1113.581 E(ELEC)=-26250.061 | | E(HARM)=0.000 E(CDIH)=1.130 E(NOE )=2.425 E(SANI)=80.053 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-22289.787 grad(E)=1.648 E(BOND)=561.264 E(ANGL)=183.240 | | E(DIHE)=1950.951 E(IMPR)=67.516 E(VDW )=1113.400 E(ELEC)=-26249.766 | | E(HARM)=0.000 E(CDIH)=1.129 E(NOE )=2.424 E(SANI)=80.055 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0000 ----------------------- | Etotal =-22290.964 grad(E)=1.070 E(BOND)=561.336 E(ANGL)=183.178 | | E(DIHE)=1950.930 E(IMPR)=67.210 E(VDW )=1115.010 E(ELEC)=-26252.224 | | E(HARM)=0.000 E(CDIH)=1.136 E(NOE )=2.433 E(SANI)=80.027 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22290.995 grad(E)=1.206 E(BOND)=561.377 E(ANGL)=183.198 | | E(DIHE)=1950.927 E(IMPR)=67.283 E(VDW )=1115.321 E(ELEC)=-26252.695 | | E(HARM)=0.000 E(CDIH)=1.138 E(NOE )=2.435 E(SANI)=80.022 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-22291.983 grad(E)=1.087 E(BOND)=561.250 E(ANGL)=182.964 | | E(DIHE)=1950.877 E(IMPR)=67.181 E(VDW )=1116.303 E(ELEC)=-26254.143 | | E(HARM)=0.000 E(CDIH)=1.141 E(NOE )=2.442 E(SANI)=80.002 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-22292.674 grad(E)=1.958 E(BOND)=561.268 E(ANGL)=182.848 | | E(DIHE)=1950.792 E(IMPR)=67.501 E(VDW )=1118.082 E(ELEC)=-26256.734 | | E(HARM)=0.000 E(CDIH)=1.148 E(NOE )=2.454 E(SANI)=79.967 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-22293.053 grad(E)=2.526 E(BOND)=561.754 E(ANGL)=183.269 | | E(DIHE)=1950.618 E(IMPR)=67.894 E(VDW )=1120.943 E(ELEC)=-26261.069 | | E(HARM)=0.000 E(CDIH)=1.153 E(NOE )=2.478 E(SANI)=79.908 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22293.620 grad(E)=1.215 E(BOND)=561.454 E(ANGL)=182.979 | | E(DIHE)=1950.692 E(IMPR)=67.194 E(VDW )=1119.685 E(ELEC)=-26259.176 | | E(HARM)=0.000 E(CDIH)=1.150 E(NOE )=2.468 E(SANI)=79.933 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0000 ----------------------- | Etotal =-22294.232 grad(E)=1.062 E(BOND)=561.472 E(ANGL)=182.900 | | E(DIHE)=1950.682 E(IMPR)=67.098 E(VDW )=1120.253 E(ELEC)=-26260.165 | | E(HARM)=0.000 E(CDIH)=1.149 E(NOE )=2.473 E(SANI)=79.908 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-22295.584 grad(E)=1.391 E(BOND)=561.976 E(ANGL)=182.964 | | E(DIHE)=1950.640 E(IMPR)=67.345 E(VDW )=1123.060 E(ELEC)=-26264.991 | | E(HARM)=0.000 E(CDIH)=1.140 E(NOE )=2.499 E(SANI)=79.784 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-22296.864 grad(E)=1.725 E(BOND)=563.127 E(ANGL)=183.337 | | E(DIHE)=1950.618 E(IMPR)=67.638 E(VDW )=1126.507 E(ELEC)=-26271.388 | | E(HARM)=0.000 E(CDIH)=1.139 E(NOE )=2.535 E(SANI)=79.624 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-22297.041 grad(E)=1.269 E(BOND)=562.747 E(ANGL)=183.153 | | E(DIHE)=1950.622 E(IMPR)=67.235 E(VDW )=1125.608 E(ELEC)=-26269.735 | | E(HARM)=0.000 E(CDIH)=1.139 E(NOE )=2.525 E(SANI)=79.665 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-22298.098 grad(E)=2.139 E(BOND)=563.329 E(ANGL)=183.152 | | E(DIHE)=1950.607 E(IMPR)=67.587 E(VDW )=1127.676 E(ELEC)=-26273.729 | | E(HARM)=0.000 E(CDIH)=1.146 E(NOE )=2.548 E(SANI)=79.587 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22298.111 grad(E)=1.934 E(BOND)=563.255 E(ANGL)=183.132 | | E(DIHE)=1950.608 E(IMPR)=67.473 E(VDW )=1127.470 E(ELEC)=-26273.334 | | E(HARM)=0.000 E(CDIH)=1.145 E(NOE )=2.546 E(SANI)=79.595 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0000 ----------------------- | Etotal =-22299.331 grad(E)=0.992 E(BOND)=563.943 E(ANGL)=183.328 | | E(DIHE)=1950.565 E(IMPR)=67.203 E(VDW )=1129.333 E(ELEC)=-26276.962 | | E(HARM)=0.000 E(CDIH)=1.151 E(NOE )=2.567 E(SANI)=79.539 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22299.356 grad(E)=1.080 E(BOND)=564.088 E(ANGL)=183.396 | | E(DIHE)=1950.559 E(IMPR)=67.264 E(VDW )=1129.641 E(ELEC)=-26277.557 | | E(HARM)=0.000 E(CDIH)=1.152 E(NOE )=2.571 E(SANI)=79.530 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0000 ----------------------- | Etotal =-22299.973 grad(E)=0.942 E(BOND)=564.138 E(ANGL)=183.258 | | E(DIHE)=1950.559 E(IMPR)=67.189 E(VDW )=1130.192 E(ELEC)=-26278.560 | | E(HARM)=0.000 E(CDIH)=1.148 E(NOE )=2.577 E(SANI)=79.527 | ------------------------------------------------------------------------------- NBONDS: found 806812 intra-atom interactions --------------- cycle= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-22301.091 grad(E)=1.375 E(BOND)=564.743 E(ANGL)=183.147 | | E(DIHE)=1950.565 E(IMPR)=67.391 E(VDW )=1132.462 E(ELEC)=-26282.649 | | E(HARM)=0.000 E(CDIH)=1.130 E(NOE )=2.601 E(SANI)=79.518 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-22298.700 grad(E)=5.060 E(BOND)=565.371 E(ANGL)=183.243 | | E(DIHE)=1950.627 E(IMPR)=70.606 E(VDW )=1135.182 E(ELEC)=-26286.951 | | E(HARM)=0.000 E(CDIH)=1.116 E(NOE )=2.626 E(SANI)=79.480 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22301.605 grad(E)=1.252 E(BOND)=564.832 E(ANGL)=183.052 | | E(DIHE)=1950.582 E(IMPR)=67.351 E(VDW )=1133.260 E(ELEC)=-26283.921 | | E(HARM)=0.000 E(CDIH)=1.125 E(NOE )=2.608 E(SANI)=79.506 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0000 ----------------------- | Etotal =-22302.326 grad(E)=1.021 E(BOND)=564.716 E(ANGL)=182.858 | | E(DIHE)=1950.568 E(IMPR)=67.234 E(VDW )=1133.882 E(ELEC)=-26284.816 | | E(HARM)=0.000 E(CDIH)=1.124 E(NOE )=2.614 E(SANI)=79.494 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-22303.252 grad(E)=1.168 E(BOND)=564.699 E(ANGL)=182.662 | | E(DIHE)=1950.531 E(IMPR)=67.376 E(VDW )=1135.771 E(ELEC)=-26287.504 | | E(HARM)=0.000 E(CDIH)=1.121 E(NOE )=2.633 E(SANI)=79.459 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-22304.355 grad(E)=1.772 E(BOND)=564.320 E(ANGL)=182.552 | | E(DIHE)=1950.482 E(IMPR)=67.716 E(VDW )=1137.812 E(ELEC)=-26290.424 | | E(HARM)=0.000 E(CDIH)=1.111 E(NOE )=2.654 E(SANI)=79.421 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22304.411 grad(E)=1.461 E(BOND)=564.354 E(ANGL)=182.533 | | E(DIHE)=1950.490 E(IMPR)=67.476 E(VDW )=1137.441 E(ELEC)=-26289.897 | | E(HARM)=0.000 E(CDIH)=1.113 E(NOE )=2.650 E(SANI)=79.427 | ------------------------------------------------------------------------------- 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: 5785 atoms have been selected out of 5785 SELRPN: 5785 atoms have been selected out of 5785 IGROup> end CNSsolve> CNSsolve> {* -- final minimization: -- *} CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 17331 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 10555 exclusions and 5857 interactions(1-4) NBONDS: found 806978 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17104.483 grad(E)=15.597 E(BOND)=564.354 E(ANGL)=182.533 | | E(DIHE)=2600.654 E(IMPR)=67.476 E(VDW )=5687.206 E(ELEC)=-26289.897 | | E(HARM)=0.000 E(CDIH)=1.113 E(NOE )=2.650 E(SANI)=79.427 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17120.005 grad(E)=15.439 E(BOND)=564.729 E(ANGL)=183.192 | | E(DIHE)=2600.572 E(IMPR)=67.443 E(VDW )=5667.910 E(ELEC)=-26287.043 | | E(HARM)=0.000 E(CDIH)=1.113 E(NOE )=2.652 E(SANI)=79.425 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-17252.506 grad(E)=14.231 E(BOND)=570.788 E(ANGL)=191.517 | | E(DIHE)=2599.847 E(IMPR)=67.955 E(VDW )=5495.528 E(ELEC)=-26261.333 | | E(HARM)=0.000 E(CDIH)=1.117 E(NOE )=2.666 E(SANI)=79.409 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17871.317 grad(E)=25.000 E(BOND)=882.161 E(ANGL)=497.375 | | E(DIHE)=2593.928 E(IMPR)=149.862 E(VDW )=3930.446 E(ELEC)=-26008.568 | | E(HARM)=0.000 E(CDIH)=1.221 E(NOE )=2.835 E(SANI)=79.424 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-16626.162 grad(E)=97.949 E(BOND)=1461.165 E(ANGL)=703.770 | | E(DIHE)=2595.997 E(IMPR)=1845.198 E(VDW )=2363.233 E(ELEC)=-25679.498 | | E(HARM)=0.000 E(CDIH)=1.246 E(NOE )=3.074 E(SANI)=79.653 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-18065.415 grad(E)=24.052 E(BOND)=994.098 E(ANGL)=532.814 | | E(DIHE)=2594.324 E(IMPR)=143.320 E(VDW )=3512.676 E(ELEC)=-25926.204 | | E(HARM)=0.000 E(CDIH)=1.206 E(NOE )=2.892 E(SANI)=79.459 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-18360.157 grad(E)=17.445 E(BOND)=1060.569 E(ANGL)=472.585 | | E(DIHE)=2595.458 E(IMPR)=126.042 E(VDW )=3145.212 E(ELEC)=-25843.621 | | E(HARM)=0.000 E(CDIH)=1.163 E(NOE )=2.950 E(SANI)=79.485 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-18585.354 grad(E)=22.329 E(BOND)=1269.245 E(ANGL)=450.975 | | E(DIHE)=2598.231 E(IMPR)=217.224 E(VDW )=2479.828 E(ELEC)=-25684.690 | | E(HARM)=0.000 E(CDIH)=1.177 E(NOE )=3.073 E(SANI)=79.585 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-18972.854 grad(E)=22.816 E(BOND)=1454.359 E(ANGL)=479.826 | | E(DIHE)=2601.369 E(IMPR)=202.271 E(VDW )=1681.855 E(ELEC)=-25476.711 | | E(HARM)=0.000 E(CDIH)=1.086 E(NOE )=3.318 E(SANI)=79.774 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18978.758 grad(E)=20.215 E(BOND)=1429.562 E(ANGL)=467.991 | | E(DIHE)=2600.995 E(IMPR)=172.692 E(VDW )=1765.227 E(ELEC)=-25499.354 | | E(HARM)=0.000 E(CDIH)=1.092 E(NOE )=3.289 E(SANI)=79.748 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-19480.758 grad(E)=15.234 E(BOND)=1359.735 E(ANGL)=488.425 | | E(DIHE)=2598.919 E(IMPR)=144.132 E(VDW )=1189.133 E(ELEC)=-25345.399 | | E(HARM)=0.000 E(CDIH)=0.934 E(NOE )=3.541 E(SANI)=79.822 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-19713.831 grad(E)=23.135 E(BOND)=1355.904 E(ANGL)=719.775 | | E(DIHE)=2596.927 E(IMPR)=182.377 E(VDW )=495.143 E(ELEC)=-25148.904 | | E(HARM)=0.000 E(CDIH)=0.957 E(NOE )=3.912 E(SANI)=80.078 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18703.176 grad(E)=99.687 E(BOND)=1204.526 E(ANGL)=999.659 | | E(DIHE)=2595.094 E(IMPR)=1763.412 E(VDW )=-632.724 E(ELEC)=-24719.045 | | E(HARM)=0.000 E(CDIH)=1.084 E(NOE )=4.582 E(SANI)=80.236 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-19920.556 grad(E)=27.676 E(BOND)=1289.595 E(ANGL)=770.367 | | E(DIHE)=2596.101 E(IMPR)=200.012 E(VDW )=166.380 E(ELEC)=-25028.139 | | E(HARM)=0.000 E(CDIH)=0.974 E(NOE )=4.075 E(SANI)=80.078 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-20267.098 grad(E)=20.684 E(BOND)=1188.325 E(ANGL)=745.781 | | E(DIHE)=2595.330 E(IMPR)=157.813 E(VDW )=-148.209 E(ELEC)=-24891.356 | | E(HARM)=0.000 E(CDIH)=0.977 E(NOE )=4.218 E(SANI)=80.022 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-20592.193 grad(E)=25.487 E(BOND)=1080.242 E(ANGL)=791.475 | | E(DIHE)=2594.797 E(IMPR)=260.660 E(VDW )=-821.374 E(ELEC)=-24583.791 | | E(HARM)=0.000 E(CDIH)=1.144 E(NOE )=4.619 E(SANI)=80.035 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21089.690 grad(E)=21.427 E(BOND)=1009.414 E(ANGL)=740.975 | | E(DIHE)=2595.977 E(IMPR)=196.251 E(VDW )=-1530.175 E(ELEC)=-24189.255 | | E(HARM)=0.000 E(CDIH)=1.384 E(NOE )=5.091 E(SANI)=80.648 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21095.775 grad(E)=19.173 E(BOND)=1004.681 E(ANGL)=738.761 | | E(DIHE)=2595.823 E(IMPR)=169.743 E(VDW )=-1463.997 E(ELEC)=-24227.758 | | E(HARM)=0.000 E(CDIH)=1.356 E(NOE )=5.038 E(SANI)=80.578 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-21442.081 grad(E)=16.688 E(BOND)=939.050 E(ANGL)=649.649 | | E(DIHE)=2596.412 E(IMPR)=146.016 E(VDW )=-1849.976 E(ELEC)=-24011.222 | | E(HARM)=0.000 E(CDIH)=1.313 E(NOE )=5.221 E(SANI)=81.456 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21457.092 grad(E)=20.356 E(BOND)=939.224 E(ANGL)=652.015 | | E(DIHE)=2596.770 E(IMPR)=167.239 E(VDW )=-1944.292 E(ELEC)=-23956.365 | | E(HARM)=0.000 E(CDIH)=1.335 E(NOE )=5.275 E(SANI)=81.708 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-20543.275 grad(E)=78.537 E(BOND)=957.561 E(ANGL)=707.570 | | E(DIHE)=2599.471 E(IMPR)=1025.724 E(VDW )=-2170.968 E(ELEC)=-23752.767 | | E(HARM)=0.000 E(CDIH)=1.560 E(NOE )=5.359 E(SANI)=83.215 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21535.357 grad(E)=12.163 E(BOND)=916.669 E(ANGL)=640.017 | | E(DIHE)=2597.208 E(IMPR)=130.261 E(VDW )=-1995.977 E(ELEC)=-23912.153 | | E(HARM)=0.000 E(CDIH)=1.350 E(NOE )=5.286 E(SANI)=81.981 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-21593.942 grad(E)=10.740 E(BOND)=898.785 E(ANGL)=629.361 | | E(DIHE)=2596.947 E(IMPR)=121.487 E(VDW )=-2028.467 E(ELEC)=-23900.661 | | E(HARM)=0.000 E(CDIH)=1.329 E(NOE )=5.273 E(SANI)=82.005 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-21770.234 grad(E)=15.640 E(BOND)=824.145 E(ANGL)=619.915 | | E(DIHE)=2596.251 E(IMPR)=159.702 E(VDW )=-2232.678 E(ELEC)=-23826.287 | | E(HARM)=0.000 E(CDIH)=1.217 E(NOE )=5.203 E(SANI)=82.296 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21807.002 grad(E)=40.996 E(BOND)=788.004 E(ANGL)=640.918 | | E(DIHE)=2595.635 E(IMPR)=353.063 E(VDW )=-2555.699 E(ELEC)=-23718.159 | | E(HARM)=0.000 E(CDIH)=1.131 E(NOE )=5.091 E(SANI)=83.017 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-21897.200 grad(E)=21.225 E(BOND)=796.009 E(ANGL)=622.148 | | E(DIHE)=2595.863 E(IMPR)=177.696 E(VDW )=-2409.957 E(ELEC)=-23767.900 | | E(HARM)=0.000 E(CDIH)=1.165 E(NOE )=5.136 E(SANI)=82.640 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22086.361 grad(E)=13.892 E(BOND)=780.416 E(ANGL)=613.947 | | E(DIHE)=2594.663 E(IMPR)=146.061 E(VDW )=-2605.157 E(ELEC)=-23705.577 | | E(HARM)=0.000 E(CDIH)=1.130 E(NOE )=5.066 E(SANI)=83.090 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22146.988 grad(E)=18.071 E(BOND)=784.080 E(ANGL)=622.682 | | E(DIHE)=2593.746 E(IMPR)=194.316 E(VDW )=-2786.199 E(ELEC)=-23645.355 | | E(HARM)=0.000 E(CDIH)=1.107 E(NOE )=5.016 E(SANI)=83.618 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-22373.136 grad(E)=10.825 E(BOND)=810.190 E(ANGL)=598.571 | | E(DIHE)=2593.520 E(IMPR)=157.178 E(VDW )=-3068.057 E(ELEC)=-23554.981 | | E(HARM)=0.000 E(CDIH)=1.090 E(NOE )=4.943 E(SANI)=84.411 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22388.451 grad(E)=13.093 E(BOND)=829.398 E(ANGL)=599.822 | | E(DIHE)=2593.591 E(IMPR)=181.219 E(VDW )=-3158.513 E(ELEC)=-23524.688 | | E(HARM)=0.000 E(CDIH)=1.087 E(NOE )=4.926 E(SANI)=84.707 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22570.929 grad(E)=11.512 E(BOND)=857.516 E(ANGL)=557.700 | | E(DIHE)=2593.586 E(IMPR)=155.291 E(VDW )=-3368.033 E(ELEC)=-23458.026 | | E(HARM)=0.000 E(CDIH)=1.070 E(NOE )=4.900 E(SANI)=85.067 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22615.306 grad(E)=17.760 E(BOND)=902.539 E(ANGL)=548.880 | | E(DIHE)=2593.979 E(IMPR)=180.149 E(VDW )=-3526.989 E(ELEC)=-23405.230 | | E(HARM)=0.000 E(CDIH)=1.073 E(NOE )=4.893 E(SANI)=85.399 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-22447.978 grad(E)=47.505 E(BOND)=983.810 E(ANGL)=565.618 | | E(DIHE)=2595.864 E(IMPR)=471.659 E(VDW )=-3902.542 E(ELEC)=-23254.752 | | E(HARM)=0.000 E(CDIH)=1.128 E(NOE )=4.992 E(SANI)=86.244 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22697.202 grad(E)=13.737 E(BOND)=923.738 E(ANGL)=545.686 | | E(DIHE)=2594.512 E(IMPR)=163.999 E(VDW )=-3665.571 E(ELEC)=-23351.246 | | E(HARM)=0.000 E(CDIH)=1.085 E(NOE )=4.921 E(SANI)=85.674 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22787.075 grad(E)=11.681 E(BOND)=908.274 E(ANGL)=538.294 | | E(DIHE)=2594.311 E(IMPR)=149.358 E(VDW )=-3761.486 E(ELEC)=-23307.718 | | E(HARM)=0.000 E(CDIH)=1.090 E(NOE )=4.972 E(SANI)=85.829 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-22994.295 grad(E)=13.921 E(BOND)=892.859 E(ANGL)=579.962 | | E(DIHE)=2593.786 E(IMPR)=150.441 E(VDW )=-4215.850 E(ELEC)=-23088.783 | | E(HARM)=0.000 E(CDIH)=1.139 E(NOE )=5.289 E(SANI)=86.862 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-23148.293 grad(E)=23.799 E(BOND)=868.321 E(ANGL)=639.557 | | E(DIHE)=2590.969 E(IMPR)=259.731 E(VDW )=-4759.189 E(ELEC)=-22842.452 | | E(HARM)=0.000 E(CDIH)=1.167 E(NOE )=5.882 E(SANI)=87.722 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-23194.601 grad(E)=15.506 E(BOND)=862.182 E(ANGL)=600.549 | | E(DIHE)=2591.696 E(IMPR)=168.443 E(VDW )=-4589.462 E(ELEC)=-22922.185 | | E(HARM)=0.000 E(CDIH)=1.139 E(NOE )=5.673 E(SANI)=87.364 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-23401.094 grad(E)=20.711 E(BOND)=830.328 E(ANGL)=601.470 | | E(DIHE)=2591.059 E(IMPR)=179.170 E(VDW )=-4977.312 E(ELEC)=-22721.714 | | E(HARM)=0.000 E(CDIH)=1.162 E(NOE )=6.174 E(SANI)=88.567 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-23401.306 grad(E)=21.383 E(BOND)=830.280 E(ANGL)=602.735 | | E(DIHE)=2591.046 E(IMPR)=183.414 E(VDW )=-4989.613 E(ELEC)=-22715.133 | | E(HARM)=0.000 E(CDIH)=1.163 E(NOE )=6.192 E(SANI)=88.610 | ------------------------------------------------------------------------------- NBONDS: found 802007 intra-atom interactions --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-23496.376 grad(E)=26.491 E(BOND)=829.044 E(ANGL)=620.844 | | E(DIHE)=2589.951 E(IMPR)=246.593 E(VDW )=-5385.584 E(ELEC)=-22495.472 | | E(HARM)=0.000 E(CDIH)=1.195 E(NOE )=6.798 E(SANI)=90.257 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-23535.549 grad(E)=15.507 E(BOND)=823.141 E(ANGL)=607.624 | | E(DIHE)=2590.281 E(IMPR)=168.349 E(VDW )=-5250.007 E(ELEC)=-22572.350 | | E(HARM)=0.000 E(CDIH)=1.180 E(NOE )=6.576 E(SANI)=89.658 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0000 ----------------------- | Etotal =-23659.325 grad(E)=12.274 E(BOND)=808.799 E(ANGL)=587.678 | | E(DIHE)=2590.374 E(IMPR)=147.723 E(VDW )=-5399.790 E(ELEC)=-22492.331 | | E(HARM)=0.000 E(CDIH)=1.174 E(NOE )=6.777 E(SANI)=90.272 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-23826.788 grad(E)=14.863 E(BOND)=814.458 E(ANGL)=583.953 | | E(DIHE)=2591.151 E(IMPR)=170.840 E(VDW )=-5844.152 E(ELEC)=-22244.060 | | E(HARM)=0.000 E(CDIH)=1.191 E(NOE )=7.454 E(SANI)=92.378 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-24006.391 grad(E)=21.002 E(BOND)=823.811 E(ANGL)=624.993 | | E(DIHE)=2590.689 E(IMPR)=221.918 E(VDW )=-6404.449 E(ELEC)=-21966.597 | | E(HARM)=0.000 E(CDIH)=1.170 E(NOE )=8.204 E(SANI)=93.871 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-24026.769 grad(E)=15.579 E(BOND)=812.016 E(ANGL)=604.123 | | E(DIHE)=2590.673 E(IMPR)=171.150 E(VDW )=-6274.080 E(ELEC)=-22033.301 | | E(HARM)=0.000 E(CDIH)=1.159 E(NOE )=8.015 E(SANI)=93.476 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-24047.706 grad(E)=33.712 E(BOND)=839.852 E(ANGL)=692.113 | | E(DIHE)=2589.967 E(IMPR)=289.319 E(VDW )=-6693.490 E(ELEC)=-21868.637 | | E(HARM)=0.000 E(CDIH)=1.240 E(NOE )=8.495 E(SANI)=93.435 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-24132.200 grad(E)=16.581 E(BOND)=812.748 E(ANGL)=635.828 | | E(DIHE)=2590.116 E(IMPR)=172.035 E(VDW )=-6499.348 E(ELEC)=-21946.441 | | E(HARM)=0.000 E(CDIH)=1.174 E(NOE )=8.263 E(SANI)=93.425 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0000 ----------------------- | Etotal =-24227.234 grad(E)=11.586 E(BOND)=825.624 E(ANGL)=679.782 | | E(DIHE)=2589.470 E(IMPR)=156.803 E(VDW )=-6710.087 E(ELEC)=-21871.708 | | E(HARM)=0.000 E(CDIH)=1.205 E(NOE )=8.471 E(SANI)=93.209 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-24228.157 grad(E)=10.467 E(BOND)=823.109 E(ANGL)=674.480 | | E(DIHE)=2589.511 E(IMPR)=151.903 E(VDW )=-6691.667 E(ELEC)=-21878.371 | | E(HARM)=0.000 E(CDIH)=1.201 E(NOE )=8.452 E(SANI)=93.225 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0000 ----------------------- | Etotal =-24299.202 grad(E)=8.133 E(BOND)=806.527 E(ANGL)=659.472 | | E(DIHE)=2589.679 E(IMPR)=148.886 E(VDW )=-6763.128 E(ELEC)=-21843.646 | | E(HARM)=0.000 E(CDIH)=1.145 E(NOE )=8.514 E(SANI)=93.348 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-24393.397 grad(E)=9.786 E(BOND)=795.124 E(ANGL)=669.719 | | E(DIHE)=2590.464 E(IMPR)=159.405 E(VDW )=-6974.617 E(ELEC)=-21737.061 | | E(HARM)=0.000 E(CDIH)=1.019 E(NOE )=8.715 E(SANI)=93.835 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-24487.410 grad(E)=20.760 E(BOND)=781.312 E(ANGL)=671.879 | | E(DIHE)=2590.556 E(IMPR)=203.937 E(VDW )=-7175.021 E(ELEC)=-21663.953 | | E(HARM)=0.000 E(CDIH)=1.014 E(NOE )=8.966 E(SANI)=93.900 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-24495.226 grad(E)=16.203 E(BOND)=778.566 E(ANGL)=666.063 | | E(DIHE)=2590.490 E(IMPR)=178.571 E(VDW )=-7132.882 E(ELEC)=-21679.825 | | E(HARM)=0.000 E(CDIH)=1.013 E(NOE )=8.909 E(SANI)=93.867 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0000 ----------------------- | Etotal =-24562.234 grad(E)=15.461 E(BOND)=787.322 E(ANGL)=684.107 | | E(DIHE)=2591.058 E(IMPR)=176.039 E(VDW )=-7276.838 E(ELEC)=-21628.071 | | E(HARM)=0.000 E(CDIH)=1.035 E(NOE )=9.118 E(SANI)=93.995 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-24571.213 grad(E)=10.727 E(BOND)=781.239 E(ANGL)=675.884 | | E(DIHE)=2590.885 E(IMPR)=158.978 E(VDW )=-7240.937 E(ELEC)=-21641.302 | | E(HARM)=0.000 E(CDIH)=1.029 E(NOE )=9.063 E(SANI)=93.948 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0000 ----------------------- | Etotal =-24629.321 grad(E)=8.281 E(BOND)=771.836 E(ANGL)=669.463 | | E(DIHE)=2591.125 E(IMPR)=146.569 E(VDW )=-7288.820 E(ELEC)=-21623.707 | | E(HARM)=0.000 E(CDIH)=1.032 E(NOE )=9.127 E(SANI)=94.055 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-24688.026 grad(E)=11.846 E(BOND)=763.931 E(ANGL)=669.729 | | E(DIHE)=2591.847 E(IMPR)=163.923 E(VDW )=-7401.449 E(ELEC)=-21580.732 | | E(HARM)=0.000 E(CDIH)=1.044 E(NOE )=9.292 E(SANI)=94.388 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-24804.153 grad(E)=11.106 E(BOND)=755.386 E(ANGL)=670.461 | | E(DIHE)=2593.629 E(IMPR)=151.403 E(VDW )=-7555.289 E(ELEC)=-21525.347 | | E(HARM)=0.000 E(CDIH)=1.091 E(NOE )=9.473 E(SANI)=95.040 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-24804.154 grad(E)=11.088 E(BOND)=755.368 E(ANGL)=670.419 | | E(DIHE)=2593.626 E(IMPR)=151.324 E(VDW )=-7555.058 E(ELEC)=-21525.434 | | E(HARM)=0.000 E(CDIH)=1.091 E(NOE )=9.472 E(SANI)=95.039 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-24797.382 grad(E)=29.374 E(BOND)=759.340 E(ANGL)=664.304 | | E(DIHE)=2594.623 E(IMPR)=257.259 E(VDW )=-7681.142 E(ELEC)=-21498.021 | | E(HARM)=0.000 E(CDIH)=1.167 E(NOE )=9.544 E(SANI)=95.544 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-24852.016 grad(E)=13.171 E(BOND)=754.112 E(ANGL)=663.142 | | E(DIHE)=2594.064 E(IMPR)=159.908 E(VDW )=-7616.779 E(ELEC)=-21512.359 | | E(HARM)=0.000 E(CDIH)=1.120 E(NOE )=9.504 E(SANI)=95.271 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0000 ----------------------- | Etotal =-24930.915 grad(E)=9.227 E(BOND)=755.109 E(ANGL)=652.501 | | E(DIHE)=2594.672 E(IMPR)=143.872 E(VDW )=-7676.770 E(ELEC)=-21506.411 | | E(HARM)=0.000 E(CDIH)=1.145 E(NOE )=9.509 E(SANI)=95.458 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-24989.041 grad(E)=9.183 E(BOND)=779.011 E(ANGL)=661.395 | | E(DIHE)=2596.131 E(IMPR)=145.803 E(VDW )=-7783.312 E(ELEC)=-21494.686 | | E(HARM)=0.000 E(CDIH)=1.219 E(NOE )=9.530 E(SANI)=95.868 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-25090.743 grad(E)=7.784 E(BOND)=784.468 E(ANGL)=645.494 | | E(DIHE)=2596.210 E(IMPR)=139.257 E(VDW )=-7858.692 E(ELEC)=-21504.248 | | E(HARM)=0.000 E(CDIH)=1.163 E(NOE )=9.527 E(SANI)=96.078 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-25137.731 grad(E)=12.946 E(BOND)=814.787 E(ANGL)=651.247 | | E(DIHE)=2596.576 E(IMPR)=158.427 E(VDW )=-7950.067 E(ELEC)=-21515.847 | | E(HARM)=0.000 E(CDIH)=1.162 E(NOE )=9.542 E(SANI)=96.442 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-25063.442 grad(E)=36.707 E(BOND)=873.574 E(ANGL)=682.668 | | E(DIHE)=2597.680 E(IMPR)=314.604 E(VDW )=-8094.050 E(ELEC)=-21545.616 | | E(HARM)=0.000 E(CDIH)=1.166 E(NOE )=9.558 E(SANI)=96.974 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25197.072 grad(E)=12.841 E(BOND)=830.777 E(ANGL)=655.514 | | E(DIHE)=2596.939 E(IMPR)=150.026 E(VDW )=-8009.640 E(ELEC)=-21528.000 | | E(HARM)=0.000 E(CDIH)=1.156 E(NOE )=9.541 E(SANI)=96.614 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0000 ----------------------- | Etotal =-25271.473 grad(E)=8.430 E(BOND)=834.635 E(ANGL)=651.802 | | E(DIHE)=2597.435 E(IMPR)=140.815 E(VDW )=-8062.672 E(ELEC)=-21540.803 | | E(HARM)=0.000 E(CDIH)=1.114 E(NOE )=9.521 E(SANI)=96.681 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-25277.131 grad(E)=10.425 E(BOND)=838.683 E(ANGL)=653.956 | | E(DIHE)=2597.641 E(IMPR)=151.744 E(VDW )=-8081.150 E(ELEC)=-21545.339 | | E(HARM)=0.000 E(CDIH)=1.100 E(NOE )=9.516 E(SANI)=96.718 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-25354.837 grad(E)=6.778 E(BOND)=834.499 E(ANGL)=644.588 | | E(DIHE)=2598.923 E(IMPR)=135.030 E(VDW )=-8121.345 E(ELEC)=-21553.709 | | E(HARM)=0.000 E(CDIH)=1.060 E(NOE )=9.464 E(SANI)=96.653 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-25378.311 grad(E)=8.551 E(BOND)=841.945 E(ANGL)=652.053 | | E(DIHE)=2600.216 E(IMPR)=138.057 E(VDW )=-8156.517 E(ELEC)=-21561.167 | | E(HARM)=0.000 E(CDIH)=1.041 E(NOE )=9.421 E(SANI)=96.639 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-25435.141 grad(E)=14.095 E(BOND)=847.582 E(ANGL)=620.125 | | E(DIHE)=2601.286 E(IMPR)=157.305 E(VDW )=-8186.142 E(ELEC)=-21581.920 | | E(HARM)=0.000 E(CDIH)=1.070 E(NOE )=9.269 E(SANI)=96.283 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-25435.746 grad(E)=12.805 E(BOND)=846.042 E(ANGL)=621.930 | | E(DIHE)=2601.173 E(IMPR)=152.073 E(VDW )=-8183.612 E(ELEC)=-21580.013 | | E(HARM)=0.000 E(CDIH)=1.066 E(NOE )=9.283 E(SANI)=96.312 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =-25490.878 grad(E)=9.559 E(BOND)=853.359 E(ANGL)=598.945 | | E(DIHE)=2601.938 E(IMPR)=146.154 E(VDW )=-8205.255 E(ELEC)=-21592.374 | | E(HARM)=0.000 E(CDIH)=1.102 E(NOE )=9.132 E(SANI)=96.121 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-25490.967 grad(E)=9.170 E(BOND)=852.753 E(ANGL)=599.409 | | E(DIHE)=2601.903 E(IMPR)=145.003 E(VDW )=-8204.494 E(ELEC)=-21591.905 | | E(HARM)=0.000 E(CDIH)=1.100 E(NOE )=9.138 E(SANI)=96.128 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0000 ----------------------- | Etotal =-25539.680 grad(E)=6.547 E(BOND)=837.591 E(ANGL)=581.059 | | E(DIHE)=2602.103 E(IMPR)=137.903 E(VDW )=-8217.269 E(ELEC)=-21587.411 | | E(HARM)=0.000 E(CDIH)=1.088 E(NOE )=9.046 E(SANI)=96.209 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-25571.440 grad(E)=9.437 E(BOND)=821.705 E(ANGL)=562.793 | | E(DIHE)=2602.553 E(IMPR)=151.330 E(VDW )=-8236.674 E(ELEC)=-21579.490 | | E(HARM)=0.000 E(CDIH)=1.075 E(NOE )=8.895 E(SANI)=96.374 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-25640.886 grad(E)=13.177 E(BOND)=786.527 E(ANGL)=551.346 | | E(DIHE)=2603.621 E(IMPR)=156.519 E(VDW )=-8270.320 E(ELEC)=-21574.804 | | E(HARM)=0.000 E(CDIH)=1.058 E(NOE )=8.581 E(SANI)=96.587 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-25641.819 grad(E)=11.790 E(BOND)=788.524 E(ANGL)=550.899 | | E(DIHE)=2603.493 E(IMPR)=151.605 E(VDW )=-8267.220 E(ELEC)=-21575.349 | | E(HARM)=0.000 E(CDIH)=1.058 E(NOE )=8.613 E(SANI)=96.559 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-25656.538 grad(E)=17.791 E(BOND)=770.110 E(ANGL)=555.575 | | E(DIHE)=2604.654 E(IMPR)=180.446 E(VDW )=-8292.642 E(ELEC)=-21580.689 | | E(HARM)=0.000 E(CDIH)=1.088 E(NOE )=8.308 E(SANI)=96.612 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-25681.162 grad(E)=8.643 E(BOND)=774.920 E(ANGL)=550.345 | | E(DIHE)=2604.094 E(IMPR)=144.103 E(VDW )=-8282.246 E(ELEC)=-21578.463 | | E(HARM)=0.000 E(CDIH)=1.073 E(NOE )=8.441 E(SANI)=96.574 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0000 ----------------------- | Etotal =-25716.705 grad(E)=6.480 E(BOND)=765.210 E(ANGL)=545.934 | | E(DIHE)=2604.260 E(IMPR)=136.452 E(VDW )=-8290.079 E(ELEC)=-21584.389 | | E(HARM)=0.000 E(CDIH)=1.101 E(NOE )=8.340 E(SANI)=96.468 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-25750.143 grad(E)=7.058 E(BOND)=755.431 E(ANGL)=551.890 | | E(DIHE)=2604.788 E(IMPR)=135.522 E(VDW )=-8305.700 E(ELEC)=-21597.643 | | E(HARM)=0.000 E(CDIH)=1.176 E(NOE )=8.115 E(SANI)=96.277 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-25793.316 grad(E)=11.613 E(BOND)=735.991 E(ANGL)=535.198 | | E(DIHE)=2605.059 E(IMPR)=144.673 E(VDW )=-8318.154 E(ELEC)=-21601.395 | | E(HARM)=0.000 E(CDIH)=1.205 E(NOE )=7.933 E(SANI)=96.176 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-25793.823 grad(E)=10.461 E(BOND)=737.202 E(ANGL)=535.920 | | E(DIHE)=2605.023 E(IMPR)=140.812 E(VDW )=-8317.069 E(ELEC)=-21601.046 | | E(HARM)=0.000 E(CDIH)=1.202 E(NOE )=7.951 E(SANI)=96.182 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0000 ----------------------- | Etotal =-25831.804 grad(E)=9.656 E(BOND)=721.712 E(ANGL)=524.956 | | E(DIHE)=2605.517 E(IMPR)=138.816 E(VDW )=-8329.359 E(ELEC)=-21598.634 | | E(HARM)=0.000 E(CDIH)=1.203 E(NOE )=7.810 E(SANI)=96.177 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25832.460 grad(E)=8.446 E(BOND)=722.798 E(ANGL)=525.335 | | E(DIHE)=2605.451 E(IMPR)=135.750 E(VDW )=-8328.070 E(ELEC)=-21598.926 | | E(HARM)=0.000 E(CDIH)=1.202 E(NOE )=7.826 E(SANI)=96.174 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0000 ----------------------- | Etotal =-25869.082 grad(E)=5.669 E(BOND)=709.130 E(ANGL)=518.053 | | E(DIHE)=2605.747 E(IMPR)=125.332 E(VDW )=-8338.039 E(ELEC)=-21594.415 | | E(HARM)=0.000 E(CDIH)=1.185 E(NOE )=7.760 E(SANI)=96.166 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25880.345 grad(E)=7.505 E(BOND)=700.010 E(ANGL)=515.377 | | E(DIHE)=2606.058 E(IMPR)=129.831 E(VDW )=-8346.571 E(ELEC)=-21590.108 | | E(HARM)=0.000 E(CDIH)=1.173 E(NOE )=7.701 E(SANI)=96.183 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-25929.389 grad(E)=6.433 E(BOND)=675.342 E(ANGL)=514.198 | | E(DIHE)=2606.201 E(IMPR)=125.564 E(VDW )=-8366.653 E(ELEC)=-21588.742 | | E(HARM)=0.000 E(CDIH)=1.166 E(NOE )=7.617 E(SANI)=95.918 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-25940.533 grad(E)=9.277 E(BOND)=663.926 E(ANGL)=520.951 | | E(DIHE)=2606.462 E(IMPR)=131.579 E(VDW )=-8380.327 E(ELEC)=-21587.599 | | E(HARM)=0.000 E(CDIH)=1.166 E(NOE )=7.558 E(SANI)=95.749 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-25901.355 grad(E)=24.004 E(BOND)=647.539 E(ANGL)=537.732 | | E(DIHE)=2606.814 E(IMPR)=200.493 E(VDW )=-8415.754 E(ELEC)=-21582.060 | | E(HARM)=0.000 E(CDIH)=1.228 E(NOE )=7.434 E(SANI)=95.220 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-25963.169 grad(E)=7.292 E(BOND)=654.471 E(ANGL)=524.274 | | E(DIHE)=2606.557 E(IMPR)=127.263 E(VDW )=-8394.393 E(ELEC)=-21585.573 | | E(HARM)=0.000 E(CDIH)=1.185 E(NOE )=7.509 E(SANI)=95.538 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0000 ----------------------- | Etotal =-25988.046 grad(E)=5.778 E(BOND)=646.470 E(ANGL)=518.642 | | E(DIHE)=2606.570 E(IMPR)=124.200 E(VDW )=-8406.568 E(ELEC)=-21581.415 | | E(HARM)=0.000 E(CDIH)=1.209 E(NOE )=7.477 E(SANI)=95.368 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-26021.295 grad(E)=6.616 E(BOND)=634.153 E(ANGL)=516.138 | | E(DIHE)=2606.903 E(IMPR)=128.303 E(VDW )=-8441.950 E(ELEC)=-21568.410 | | E(HARM)=0.000 E(CDIH)=1.297 E(NOE )=7.388 E(SANI)=94.882 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-26036.102 grad(E)=15.439 E(BOND)=631.825 E(ANGL)=499.431 | | E(DIHE)=2607.716 E(IMPR)=157.752 E(VDW )=-8496.613 E(ELEC)=-21539.446 | | E(HARM)=0.000 E(CDIH)=1.318 E(NOE )=7.343 E(SANI)=94.571 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-26050.832 grad(E)=8.577 E(BOND)=630.361 E(ANGL)=502.790 | | E(DIHE)=2607.356 E(IMPR)=131.275 E(VDW )=-8474.508 E(ELEC)=-21551.469 | | E(HARM)=0.000 E(CDIH)=1.308 E(NOE )=7.360 E(SANI)=94.694 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0000 ----------------------- | Etotal =-26078.947 grad(E)=8.213 E(BOND)=635.531 E(ANGL)=492.533 | | E(DIHE)=2607.696 E(IMPR)=132.780 E(VDW )=-8513.399 E(ELEC)=-21537.196 | | E(HARM)=0.000 E(CDIH)=1.291 E(NOE )=7.348 E(SANI)=94.469 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-26079.013 grad(E)=7.840 E(BOND)=635.118 E(ANGL)=492.780 | | E(DIHE)=2607.678 E(IMPR)=131.791 E(VDW )=-8511.643 E(ELEC)=-21537.857 | | E(HARM)=0.000 E(CDIH)=1.292 E(NOE )=7.349 E(SANI)=94.479 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0000 ----------------------- | Etotal =-26111.359 grad(E)=5.176 E(BOND)=646.418 E(ANGL)=488.994 | | E(DIHE)=2607.754 E(IMPR)=124.929 E(VDW )=-8546.718 E(ELEC)=-21535.578 | | E(HARM)=0.000 E(CDIH)=1.271 E(NOE )=7.353 E(SANI)=94.219 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-26118.713 grad(E)=6.357 E(BOND)=658.411 E(ANGL)=489.539 | | E(DIHE)=2607.870 E(IMPR)=129.071 E(VDW )=-8572.436 E(ELEC)=-21533.823 | | E(HARM)=0.000 E(CDIH)=1.256 E(NOE )=7.359 E(SANI)=94.040 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-26163.297 grad(E)=5.878 E(BOND)=664.426 E(ANGL)=489.676 | | E(DIHE)=2608.259 E(IMPR)=127.749 E(VDW )=-8623.865 E(ELEC)=-21532.022 | | E(HARM)=0.000 E(CDIH)=1.303 E(NOE )=7.385 E(SANI)=93.791 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-26181.419 grad(E)=10.466 E(BOND)=679.024 E(ANGL)=499.323 | | E(DIHE)=2608.800 E(IMPR)=140.629 E(VDW )=-8681.707 E(ELEC)=-21529.830 | | E(HARM)=0.000 E(CDIH)=1.369 E(NOE )=7.425 E(SANI)=93.548 | ------------------------------------------------------------------------------- NBONDS: found 794634 intra-atom interactions --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-26180.671 grad(E)=19.323 E(BOND)=709.321 E(ANGL)=527.323 | | E(DIHE)=2610.219 E(IMPR)=180.075 E(VDW )=-8788.739 E(ELEC)=-21521.067 | | E(HARM)=0.000 E(CDIH)=1.547 E(NOE )=7.506 E(SANI)=93.145 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-26212.634 grad(E)=7.921 E(BOND)=691.283 E(ANGL)=509.903 | | E(DIHE)=2609.468 E(IMPR)=135.818 E(VDW )=-8735.839 E(ELEC)=-21525.513 | | E(HARM)=0.000 E(CDIH)=1.453 E(NOE )=7.461 E(SANI)=93.331 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0000 ----------------------- | Etotal =-26243.048 grad(E)=5.949 E(BOND)=692.667 E(ANGL)=508.857 | | E(DIHE)=2609.800 E(IMPR)=131.009 E(VDW )=-8767.522 E(ELEC)=-21519.992 | | E(HARM)=0.000 E(CDIH)=1.497 E(NOE )=7.471 E(SANI)=93.164 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-26271.176 grad(E)=7.892 E(BOND)=703.658 E(ANGL)=514.926 | | E(DIHE)=2610.620 E(IMPR)=141.968 E(VDW )=-8836.819 E(ELEC)=-21507.457 | | E(HARM)=0.000 E(CDIH)=1.605 E(NOE )=7.503 E(SANI)=92.820 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-26324.902 grad(E)=7.707 E(BOND)=724.790 E(ANGL)=514.807 | | E(DIHE)=2610.686 E(IMPR)=137.850 E(VDW )=-8932.814 E(ELEC)=-21481.625 | | E(HARM)=0.000 E(CDIH)=1.615 E(NOE )=7.524 E(SANI)=92.266 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-26325.027 grad(E)=7.346 E(BOND)=723.266 E(ANGL)=514.231 | | E(DIHE)=2610.675 E(IMPR)=136.730 E(VDW )=-8928.538 E(ELEC)=-21482.817 | | E(HARM)=0.000 E(CDIH)=1.614 E(NOE )=7.523 E(SANI)=92.289 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-26316.558 grad(E)=19.798 E(BOND)=746.685 E(ANGL)=513.236 | | E(DIHE)=2611.226 E(IMPR)=182.662 E(VDW )=-9007.099 E(ELEC)=-21464.171 | | E(HARM)=0.000 E(CDIH)=1.514 E(NOE )=7.521 E(SANI)=91.870 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-26344.863 grad(E)=8.367 E(BOND)=732.050 E(ANGL)=511.495 | | E(DIHE)=2610.895 E(IMPR)=138.696 E(VDW )=-8964.822 E(ELEC)=-21474.350 | | E(HARM)=0.000 E(CDIH)=1.564 E(NOE )=7.520 E(SANI)=92.090 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0000 ----------------------- | Etotal =-26375.365 grad(E)=5.372 E(BOND)=740.029 E(ANGL)=508.713 | | E(DIHE)=2611.117 E(IMPR)=131.519 E(VDW )=-9001.787 E(ELEC)=-21465.902 | | E(HARM)=0.000 E(CDIH)=1.500 E(NOE )=7.509 E(SANI)=91.938 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-26387.859 grad(E)=5.787 E(BOND)=754.793 E(ANGL)=512.988 | | E(DIHE)=2611.441 E(IMPR)=131.997 E(VDW )=-9043.801 E(ELEC)=-21455.993 | | E(HARM)=0.000 E(CDIH)=1.434 E(NOE )=7.499 E(SANI)=91.783 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-26422.391 grad(E)=4.956 E(BOND)=748.711 E(ANGL)=506.559 | | E(DIHE)=2611.848 E(IMPR)=129.681 E(VDW )=-9085.042 E(ELEC)=-21435.017 | | E(HARM)=0.000 E(CDIH)=1.455 E(NOE )=7.462 E(SANI)=91.951 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-26435.302 grad(E)=8.382 E(BOND)=747.549 E(ANGL)=507.365 | | E(DIHE)=2612.391 E(IMPR)=137.261 E(VDW )=-9128.731 E(ELEC)=-21412.209 | | E(HARM)=0.000 E(CDIH)=1.490 E(NOE )=7.424 E(SANI)=92.158 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-26432.682 grad(E)=18.504 E(BOND)=750.426 E(ANGL)=517.054 | | E(DIHE)=2612.557 E(IMPR)=171.656 E(VDW )=-9215.312 E(ELEC)=-21370.513 | | E(HARM)=0.000 E(CDIH)=1.604 E(NOE )=7.324 E(SANI)=92.521 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-26458.362 grad(E)=8.089 E(BOND)=746.791 E(ANGL)=509.439 | | E(DIHE)=2612.440 E(IMPR)=135.104 E(VDW )=-9171.426 E(ELEC)=-21391.949 | | E(HARM)=0.000 E(CDIH)=1.541 E(NOE )=7.374 E(SANI)=92.323 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0000 ----------------------- | Etotal =-26489.101 grad(E)=5.459 E(BOND)=746.328 E(ANGL)=509.048 | | E(DIHE)=2612.486 E(IMPR)=129.587 E(VDW )=-9209.757 E(ELEC)=-21378.041 | | E(HARM)=0.000 E(CDIH)=1.579 E(NOE )=7.317 E(SANI)=92.354 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-26497.510 grad(E)=6.975 E(BOND)=749.012 E(ANGL)=511.714 | | E(DIHE)=2612.552 E(IMPR)=136.031 E(VDW )=-9242.118 E(ELEC)=-21365.984 | | E(HARM)=0.000 E(CDIH)=1.617 E(NOE )=7.269 E(SANI)=92.397 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-26534.751 grad(E)=4.501 E(BOND)=754.808 E(ANGL)=513.956 | | E(DIHE)=2612.644 E(IMPR)=127.918 E(VDW )=-9292.165 E(ELEC)=-21352.975 | | E(HARM)=0.000 E(CDIH)=1.636 E(NOE )=7.193 E(SANI)=92.233 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-26537.932 grad(E)=5.426 E(BOND)=759.978 E(ANGL)=517.948 | | E(DIHE)=2612.716 E(IMPR)=129.477 E(VDW )=-9311.176 E(ELEC)=-21347.868 | | E(HARM)=0.000 E(CDIH)=1.649 E(NOE )=7.164 E(SANI)=92.180 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-26571.519 grad(E)=7.244 E(BOND)=749.407 E(ANGL)=513.809 | | E(DIHE)=2612.939 E(IMPR)=133.777 E(VDW )=-9357.473 E(ELEC)=-21324.907 | | E(HARM)=0.000 E(CDIH)=1.656 E(NOE )=7.141 E(SANI)=92.132 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-26573.134 grad(E)=9.147 E(BOND)=748.123 E(ANGL)=514.718 | | E(DIHE)=2613.016 E(IMPR)=138.555 E(VDW )=-9369.822 E(ELEC)=-21318.648 | | E(HARM)=0.000 E(CDIH)=1.660 E(NOE )=7.136 E(SANI)=92.126 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0000 ----------------------- | Etotal =-26584.989 grad(E)=10.348 E(BOND)=745.794 E(ANGL)=527.521 | | E(DIHE)=2613.805 E(IMPR)=144.946 E(VDW )=-9430.259 E(ELEC)=-21287.718 | | E(HARM)=0.000 E(CDIH)=1.690 E(NOE )=7.138 E(SANI)=92.095 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-26594.293 grad(E)=5.137 E(BOND)=744.990 E(ANGL)=520.262 | | E(DIHE)=2613.469 E(IMPR)=132.603 E(VDW )=-9406.467 E(ELEC)=-21300.061 | | E(HARM)=0.000 E(CDIH)=1.675 E(NOE )=7.135 E(SANI)=92.100 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0000 ----------------------- | Etotal =-26605.275 grad(E)=4.462 E(BOND)=742.480 E(ANGL)=519.958 | | E(DIHE)=2613.460 E(IMPR)=132.044 E(VDW )=-9418.374 E(ELEC)=-21295.703 | | E(HARM)=0.000 E(CDIH)=1.667 E(NOE )=7.143 E(SANI)=92.050 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-26629.006 grad(E)=5.664 E(BOND)=737.383 E(ANGL)=527.876 | | E(DIHE)=2613.485 E(IMPR)=140.469 E(VDW )=-9474.045 E(ELEC)=-21274.852 | | E(HARM)=0.000 E(CDIH)=1.639 E(NOE )=7.187 E(SANI)=91.853 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-26646.062 grad(E)=12.429 E(BOND)=719.700 E(ANGL)=525.645 | | E(DIHE)=2613.786 E(IMPR)=159.946 E(VDW )=-9531.099 E(ELEC)=-21234.863 | | E(HARM)=0.000 E(CDIH)=1.606 E(NOE )=7.272 E(SANI)=91.945 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26652.010 grad(E)=7.972 E(BOND)=724.582 E(ANGL)=525.073 | | E(DIHE)=2613.670 E(IMPR)=144.378 E(VDW )=-9512.140 E(ELEC)=-21248.339 | | E(HARM)=0.000 E(CDIH)=1.617 E(NOE )=7.242 E(SANI)=91.907 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0000 ----------------------- | Etotal =-26675.192 grad(E)=6.852 E(BOND)=710.331 E(ANGL)=520.670 | | E(DIHE)=2613.901 E(IMPR)=146.590 E(VDW )=-9549.500 E(ELEC)=-21218.119 | | E(HARM)=0.000 E(CDIH)=1.591 E(NOE )=7.311 E(SANI)=92.033 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-26675.193 grad(E)=6.902 E(BOND)=710.244 E(ANGL)=520.658 | | E(DIHE)=2613.903 E(IMPR)=146.733 E(VDW )=-9549.770 E(ELEC)=-21217.897 | | E(HARM)=0.000 E(CDIH)=1.591 E(NOE )=7.311 E(SANI)=92.034 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0000 ----------------------- | Etotal =-26701.374 grad(E)=4.605 E(BOND)=699.712 E(ANGL)=517.071 | | E(DIHE)=2613.898 E(IMPR)=139.854 E(VDW )=-9577.026 E(ELEC)=-21195.956 | | E(HARM)=0.000 E(CDIH)=1.569 E(NOE )=7.373 E(SANI)=92.133 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-26713.749 grad(E)=5.186 E(BOND)=690.127 E(ANGL)=517.343 | | E(DIHE)=2613.918 E(IMPR)=142.546 E(VDW )=-9611.627 E(ELEC)=-21167.338 | | E(HARM)=0.000 E(CDIH)=1.543 E(NOE )=7.457 E(SANI)=92.283 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-26735.856 grad(E)=7.800 E(BOND)=680.662 E(ANGL)=518.426 | | E(DIHE)=2614.033 E(IMPR)=144.649 E(VDW )=-9648.858 E(ELEC)=-21146.230 | | E(HARM)=0.000 E(CDIH)=1.550 E(NOE )=7.549 E(SANI)=92.363 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-26735.913 grad(E)=8.199 E(BOND)=680.307 E(ANGL)=518.658 | | E(DIHE)=2614.041 E(IMPR)=145.527 E(VDW )=-9650.814 E(ELEC)=-21145.105 | | E(HARM)=0.000 E(CDIH)=1.550 E(NOE )=7.554 E(SANI)=92.368 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0000 ----------------------- | Etotal =-26755.391 grad(E)=5.871 E(BOND)=676.742 E(ANGL)=526.526 | | E(DIHE)=2614.058 E(IMPR)=142.410 E(VDW )=-9690.006 E(ELEC)=-21126.800 | | E(HARM)=0.000 E(CDIH)=1.572 E(NOE )=7.647 E(SANI)=92.459 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-26755.684 grad(E)=5.206 E(BOND)=676.819 E(ANGL)=525.300 | | E(DIHE)=2614.052 E(IMPR)=141.088 E(VDW )=-9685.811 E(ELEC)=-21128.786 | | E(HARM)=0.000 E(CDIH)=1.570 E(NOE )=7.637 E(SANI)=92.447 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0000 ----------------------- | Etotal =-26768.255 grad(E)=3.999 E(BOND)=676.345 E(ANGL)=526.661 | | E(DIHE)=2614.063 E(IMPR)=137.417 E(VDW )=-9698.993 E(ELEC)=-21125.468 | | E(HARM)=0.000 E(CDIH)=1.585 E(NOE )=7.653 E(SANI)=92.481 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-26777.185 grad(E)=5.493 E(BOND)=677.209 E(ANGL)=531.234 | | E(DIHE)=2614.104 E(IMPR)=140.370 E(VDW )=-9722.515 E(ELEC)=-21119.441 | | E(HARM)=0.000 E(CDIH)=1.615 E(NOE )=7.684 E(SANI)=92.555 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-26802.968 grad(E)=6.389 E(BOND)=674.864 E(ANGL)=527.130 | | E(DIHE)=2614.335 E(IMPR)=138.554 E(VDW )=-9756.111 E(ELEC)=-21103.940 | | E(HARM)=0.000 E(CDIH)=1.659 E(NOE )=7.697 E(SANI)=92.844 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-26804.028 grad(E)=7.899 E(BOND)=675.102 E(ANGL)=527.269 | | E(DIHE)=2614.403 E(IMPR)=141.271 E(VDW )=-9764.267 E(ELEC)=-21100.098 | | E(HARM)=0.000 E(CDIH)=1.670 E(NOE )=7.701 E(SANI)=92.922 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-26814.006 grad(E)=9.731 E(BOND)=680.881 E(ANGL)=529.315 | | E(DIHE)=2614.193 E(IMPR)=147.868 E(VDW )=-9806.621 E(ELEC)=-21082.351 | | E(HARM)=0.000 E(CDIH)=1.701 E(NOE )=7.706 E(SANI)=93.302 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-26820.509 grad(E)=5.301 E(BOND)=677.761 E(ANGL)=527.363 | | E(DIHE)=2614.262 E(IMPR)=137.266 E(VDW )=-9790.503 E(ELEC)=-21089.198 | | E(HARM)=0.000 E(CDIH)=1.689 E(NOE )=7.703 E(SANI)=93.149 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0000 ----------------------- | Etotal =-26832.396 grad(E)=4.399 E(BOND)=680.065 E(ANGL)=526.079 | | E(DIHE)=2614.051 E(IMPR)=134.800 E(VDW )=-9801.702 E(ELEC)=-21088.211 | | E(HARM)=0.000 E(CDIH)=1.672 E(NOE )=7.693 E(SANI)=93.158 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-26850.255 grad(E)=5.224 E(BOND)=694.161 E(ANGL)=528.603 | | E(DIHE)=2613.420 E(IMPR)=135.024 E(VDW )=-9839.195 E(ELEC)=-21084.769 | | E(HARM)=0.000 E(CDIH)=1.623 E(NOE )=7.663 E(SANI)=93.216 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-26842.449 grad(E)=17.182 E(BOND)=697.160 E(ANGL)=519.385 | | E(DIHE)=2613.496 E(IMPR)=171.642 E(VDW )=-9883.908 E(ELEC)=-21062.911 | | E(HARM)=0.000 E(CDIH)=1.597 E(NOE )=7.644 E(SANI)=93.446 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-26863.386 grad(E)=6.896 E(BOND)=694.448 E(ANGL)=523.148 | | E(DIHE)=2613.441 E(IMPR)=137.295 E(VDW )=-9859.171 E(ELEC)=-21075.122 | | E(HARM)=0.000 E(CDIH)=1.610 E(NOE )=7.654 E(SANI)=93.311 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0000 ----------------------- | Etotal =-26883.398 grad(E)=4.565 E(BOND)=693.141 E(ANGL)=516.340 | | E(DIHE)=2613.331 E(IMPR)=134.064 E(VDW )=-9880.224 E(ELEC)=-21062.712 | | E(HARM)=0.000 E(CDIH)=1.605 E(NOE )=7.646 E(SANI)=93.411 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-26890.999 grad(E)=5.939 E(BOND)=694.486 E(ANGL)=512.794 | | E(DIHE)=2613.234 E(IMPR)=137.686 E(VDW )=-9902.947 E(ELEC)=-21049.030 | | E(HARM)=0.000 E(CDIH)=1.606 E(NOE )=7.638 E(SANI)=93.535 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-26912.792 grad(E)=4.283 E(BOND)=701.646 E(ANGL)=510.644 | | E(DIHE)=2613.136 E(IMPR)=132.785 E(VDW )=-9933.064 E(ELEC)=-21040.591 | | E(HARM)=0.000 E(CDIH)=1.594 E(NOE )=7.614 E(SANI)=93.443 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-26913.659 grad(E)=4.975 E(BOND)=703.959 E(ANGL)=510.891 | | E(DIHE)=2613.120 E(IMPR)=134.518 E(VDW )=-9940.234 E(ELEC)=-21038.536 | | E(HARM)=0.000 E(CDIH)=1.591 E(NOE )=7.609 E(SANI)=93.424 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-26924.094 grad(E)=9.638 E(BOND)=709.725 E(ANGL)=506.923 | | E(DIHE)=2613.388 E(IMPR)=142.525 E(VDW )=-9965.074 E(ELEC)=-21033.990 | | E(HARM)=0.000 E(CDIH)=1.610 E(NOE )=7.578 E(SANI)=93.221 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-26925.918 grad(E)=6.858 E(BOND)=707.702 E(ANGL)=507.461 | | E(DIHE)=2613.309 E(IMPR)=136.637 E(VDW )=-9958.234 E(ELEC)=-21035.258 | | E(HARM)=0.000 E(CDIH)=1.603 E(NOE )=7.587 E(SANI)=93.275 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0000 ----------------------- | Etotal =-26943.924 grad(E)=4.040 E(BOND)=711.371 E(ANGL)=504.994 | | E(DIHE)=2613.361 E(IMPR)=131.695 E(VDW )=-9976.106 E(ELEC)=-21031.569 | | E(HARM)=0.000 E(CDIH)=1.635 E(NOE )=7.563 E(SANI)=93.132 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-26948.988 grad(E)=4.571 E(BOND)=716.691 E(ANGL)=505.559 | | E(DIHE)=2613.429 E(IMPR)=132.945 E(VDW )=-9991.534 E(ELEC)=-21028.310 | | E(HARM)=0.000 E(CDIH)=1.672 E(NOE )=7.544 E(SANI)=93.015 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-26965.925 grad(E)=3.600 E(BOND)=715.254 E(ANGL)=503.440 | | E(DIHE)=2613.432 E(IMPR)=131.218 E(VDW )=-10008.097 E(ELEC)=-21023.404 | | E(HARM)=0.000 E(CDIH)=1.708 E(NOE )=7.526 E(SANI)=92.998 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-26978.052 grad(E)=5.795 E(BOND)=716.825 E(ANGL)=504.203 | | E(DIHE)=2613.481 E(IMPR)=137.163 E(VDW )=-10037.536 E(ELEC)=-21014.452 | | E(HARM)=0.000 E(CDIH)=1.784 E(NOE )=7.497 E(SANI)=92.982 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-26968.085 grad(E)=16.369 E(BOND)=722.603 E(ANGL)=512.419 | | E(DIHE)=2613.757 E(IMPR)=167.286 E(VDW )=-10086.546 E(ELEC)=-21000.013 | | E(HARM)=0.000 E(CDIH)=1.867 E(NOE )=7.464 E(SANI)=93.077 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-26990.441 grad(E)=6.274 E(BOND)=717.805 E(ANGL)=506.088 | | E(DIHE)=2613.583 E(IMPR)=136.807 E(VDW )=-10058.736 E(ELEC)=-21008.302 | | E(HARM)=0.000 E(CDIH)=1.816 E(NOE )=7.482 E(SANI)=93.016 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0000 ----------------------- | Etotal =-27006.652 grad(E)=3.844 E(BOND)=719.388 E(ANGL)=508.544 | | E(DIHE)=2613.446 E(IMPR)=133.278 E(VDW )=-10080.689 E(ELEC)=-21002.969 | | E(HARM)=0.000 E(CDIH)=1.820 E(NOE )=7.471 E(SANI)=93.059 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-27008.359 grad(E)=4.611 E(BOND)=720.855 E(ANGL)=510.498 | | E(DIHE)=2613.396 E(IMPR)=135.441 E(VDW )=-10090.335 E(ELEC)=-21000.584 | | E(HARM)=0.000 E(CDIH)=1.822 E(NOE )=7.467 E(SANI)=93.081 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-27021.658 grad(E)=3.351 E(BOND)=722.939 E(ANGL)=511.426 | | E(DIHE)=2612.998 E(IMPR)=133.138 E(VDW )=-10105.595 E(ELEC)=-20998.878 | | E(HARM)=0.000 E(CDIH)=1.783 E(NOE )=7.466 E(SANI)=93.065 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-27025.684 grad(E)=4.327 E(BOND)=726.935 E(ANGL)=514.700 | | E(DIHE)=2612.651 E(IMPR)=134.563 E(VDW )=-10119.526 E(ELEC)=-20997.280 | | E(HARM)=0.000 E(CDIH)=1.752 E(NOE )=7.466 E(SANI)=93.055 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-27023.954 grad(E)=12.895 E(BOND)=721.652 E(ANGL)=509.363 | | E(DIHE)=2612.331 E(IMPR)=155.250 E(VDW )=-10143.770 E(ELEC)=-20981.133 | | E(HARM)=0.000 E(CDIH)=1.713 E(NOE )=7.493 E(SANI)=93.148 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-27033.932 grad(E)=5.659 E(BOND)=723.882 E(ANGL)=511.419 | | E(DIHE)=2612.490 E(IMPR)=136.728 E(VDW )=-10131.163 E(ELEC)=-20989.595 | | E(HARM)=0.000 E(CDIH)=1.733 E(NOE )=7.478 E(SANI)=93.097 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0000 ----------------------- | Etotal =-27047.519 grad(E)=3.913 E(BOND)=718.149 E(ANGL)=506.800 | | E(DIHE)=2612.333 E(IMPR)=134.672 E(VDW )=-10143.077 E(ELEC)=-20978.769 | | E(HARM)=0.000 E(CDIH)=1.721 E(NOE )=7.497 E(SANI)=93.155 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-27057.366 grad(E)=4.042 E(BOND)=711.456 E(ANGL)=504.046 | | E(DIHE)=2612.102 E(IMPR)=135.868 E(VDW )=-10164.498 E(ELEC)=-20958.859 | | E(HARM)=0.000 E(CDIH)=1.703 E(NOE )=7.536 E(SANI)=93.279 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-27070.886 grad(E)=3.602 E(BOND)=707.055 E(ANGL)=506.422 | | E(DIHE)=2611.834 E(IMPR)=135.701 E(VDW )=-10183.014 E(ELEC)=-20951.302 | | E(HARM)=0.000 E(CDIH)=1.709 E(NOE )=7.578 E(SANI)=93.133 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-27072.686 grad(E)=4.830 E(BOND)=705.797 E(ANGL)=508.785 | | E(DIHE)=2611.704 E(IMPR)=138.513 E(VDW )=-10192.501 E(ELEC)=-20947.358 | | E(HARM)=0.000 E(CDIH)=1.712 E(NOE )=7.601 E(SANI)=93.061 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-27082.361 grad(E)=7.851 E(BOND)=701.984 E(ANGL)=514.071 | | E(DIHE)=2611.512 E(IMPR)=141.928 E(VDW )=-10219.071 E(ELEC)=-20935.098 | | E(HARM)=0.000 E(CDIH)=1.741 E(NOE )=7.669 E(SANI)=92.903 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-27083.880 grad(E)=5.598 E(BOND)=702.497 E(ANGL)=512.054 | | E(DIHE)=2611.557 E(IMPR)=138.085 E(VDW )=-10212.001 E(ELEC)=-20938.397 | | E(HARM)=0.000 E(CDIH)=1.733 E(NOE )=7.650 E(SANI)=92.944 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0000 ----------------------- | Etotal =-27095.605 grad(E)=3.861 E(BOND)=699.396 E(ANGL)=513.993 | | E(DIHE)=2611.449 E(IMPR)=136.328 E(VDW )=-10231.258 E(ELEC)=-20927.862 | | E(HARM)=0.000 E(CDIH)=1.761 E(NOE )=7.699 E(SANI)=92.890 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-27095.631 grad(E)=4.045 E(BOND)=699.303 E(ANGL)=514.158 | | E(DIHE)=2611.444 E(IMPR)=136.654 E(VDW )=-10232.203 E(ELEC)=-20927.339 | | E(HARM)=0.000 E(CDIH)=1.763 E(NOE )=7.701 E(SANI)=92.888 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0000 ----------------------- | Etotal =-27106.280 grad(E)=3.306 E(BOND)=696.645 E(ANGL)=511.623 | | E(DIHE)=2611.442 E(IMPR)=135.001 E(VDW )=-10242.065 E(ELEC)=-20921.334 | | E(HARM)=0.000 E(CDIH)=1.776 E(NOE )=7.721 E(SANI)=92.913 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-27123.310 grad(E)=4.041 E(BOND)=693.448 E(ANGL)=510.566 | | E(DIHE)=2611.531 E(IMPR)=134.786 E(VDW )=-10276.781 E(ELEC)=-20899.522 | | E(HARM)=0.000 E(CDIH)=1.829 E(NOE )=7.799 E(SANI)=93.033 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-27124.629 grad(E)=13.337 E(BOND)=689.099 E(ANGL)=518.340 | | E(DIHE)=2611.249 E(IMPR)=157.802 E(VDW )=-10325.614 E(ELEC)=-20878.132 | | E(HARM)=0.000 E(CDIH)=1.789 E(NOE )=7.858 E(SANI)=92.980 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-27136.724 grad(E)=6.659 E(BOND)=689.556 E(ANGL)=512.499 | | E(DIHE)=2611.361 E(IMPR)=137.929 E(VDW )=-10302.140 E(ELEC)=-20888.563 | | E(HARM)=0.000 E(CDIH)=1.808 E(NOE )=7.828 E(SANI)=92.998 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0000 ----------------------- | Etotal =-27151.272 grad(E)=4.101 E(BOND)=687.847 E(ANGL)=518.360 | | E(DIHE)=2611.269 E(IMPR)=135.153 E(VDW )=-10328.048 E(ELEC)=-20878.413 | | E(HARM)=0.000 E(CDIH)=1.776 E(NOE )=7.849 E(SANI)=92.936 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-27151.378 grad(E)=4.413 E(BOND)=687.890 E(ANGL)=519.154 | | E(DIHE)=2611.263 E(IMPR)=135.649 E(VDW )=-10330.421 E(ELEC)=-20877.468 | | E(HARM)=0.000 E(CDIH)=1.773 E(NOE )=7.851 E(SANI)=92.931 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0000 ----------------------- | Etotal =-27161.689 grad(E)=3.283 E(BOND)=686.226 E(ANGL)=520.281 | | E(DIHE)=2611.238 E(IMPR)=133.547 E(VDW )=-10343.391 E(ELEC)=-20872.088 | | E(HARM)=0.000 E(CDIH)=1.755 E(NOE )=7.851 E(SANI)=92.892 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-27168.044 grad(E)=4.529 E(BOND)=685.042 E(ANGL)=523.841 | | E(DIHE)=2611.217 E(IMPR)=136.849 E(VDW )=-10364.002 E(ELEC)=-20863.407 | | E(HARM)=0.000 E(CDIH)=1.729 E(NOE )=7.852 E(SANI)=92.836 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-27189.631 grad(E)=4.119 E(BOND)=679.483 E(ANGL)=518.067 | | E(DIHE)=2611.487 E(IMPR)=136.455 E(VDW )=-10397.321 E(ELEC)=-20840.236 | | E(HARM)=0.000 E(CDIH)=1.706 E(NOE )=7.839 E(SANI)=92.888 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-27191.697 grad(E)=5.574 E(BOND)=678.961 E(ANGL)=517.970 | | E(DIHE)=2611.621 E(IMPR)=138.826 E(VDW )=-10410.991 E(ELEC)=-20830.534 | | E(HARM)=0.000 E(CDIH)=1.699 E(NOE )=7.835 E(SANI)=92.915 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-27175.495 grad(E)=16.264 E(BOND)=684.755 E(ANGL)=519.936 | | E(DIHE)=2612.177 E(IMPR)=172.958 E(VDW )=-10461.096 E(ELEC)=-20806.538 | | E(HARM)=0.000 E(CDIH)=1.655 E(NOE )=7.812 E(SANI)=92.845 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-27200.509 grad(E)=5.328 E(BOND)=680.127 E(ANGL)=517.455 | | E(DIHE)=2611.815 E(IMPR)=139.210 E(VDW )=-10429.909 E(ELEC)=-20821.599 | | E(HARM)=0.000 E(CDIH)=1.681 E(NOE )=7.826 E(SANI)=92.885 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0000 ----------------------- | Etotal =-27213.014 grad(E)=3.743 E(BOND)=683.112 E(ANGL)=516.961 | | E(DIHE)=2611.711 E(IMPR)=138.130 E(VDW )=-10446.424 E(ELEC)=-20818.779 | | E(HARM)=0.000 E(CDIH)=1.663 E(NOE )=7.815 E(SANI)=92.797 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-27219.277 grad(E)=4.095 E(BOND)=690.375 E(ANGL)=519.934 | | E(DIHE)=2611.599 E(IMPR)=140.160 E(VDW )=-10468.574 E(ELEC)=-20814.912 | | E(HARM)=0.000 E(CDIH)=1.649 E(NOE )=7.804 E(SANI)=92.689 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-27234.804 grad(E)=4.396 E(BOND)=691.233 E(ANGL)=516.549 | | E(DIHE)=2611.512 E(IMPR)=140.558 E(VDW )=-10491.719 E(ELEC)=-20805.233 | | E(HARM)=0.000 E(CDIH)=1.674 E(NOE )=7.812 E(SANI)=92.809 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-27235.517 grad(E)=5.471 E(BOND)=692.027 E(ANGL)=516.326 | | E(DIHE)=2611.496 E(IMPR)=142.739 E(VDW )=-10497.777 E(ELEC)=-20802.668 | | E(HARM)=0.000 E(CDIH)=1.681 E(NOE )=7.815 E(SANI)=92.843 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-27239.533 grad(E)=9.424 E(BOND)=698.240 E(ANGL)=519.578 | | E(DIHE)=2611.500 E(IMPR)=150.184 E(VDW )=-10529.380 E(ELEC)=-20792.282 | | E(HARM)=0.000 E(CDIH)=1.719 E(NOE )=7.839 E(SANI)=93.069 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-27244.782 grad(E)=4.948 E(BOND)=694.870 E(ANGL)=517.284 | | E(DIHE)=2611.491 E(IMPR)=141.722 E(VDW )=-10515.903 E(ELEC)=-20796.745 | | E(HARM)=0.000 E(CDIH)=1.702 E(NOE )=7.828 E(SANI)=92.969 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0000 ----------------------- | Etotal =-27255.398 grad(E)=3.172 E(BOND)=698.428 E(ANGL)=519.571 | | E(DIHE)=2611.243 E(IMPR)=138.251 E(VDW )=-10530.981 E(ELEC)=-20794.522 | | E(HARM)=0.000 E(CDIH)=1.703 E(NOE )=7.843 E(SANI)=93.066 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-27258.089 grad(E)=3.730 E(BOND)=702.070 E(ANGL)=522.414 | | E(DIHE)=2611.051 E(IMPR)=139.534 E(VDW )=-10543.165 E(ELEC)=-20792.702 | | E(HARM)=0.000 E(CDIH)=1.706 E(NOE )=7.856 E(SANI)=93.147 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-27269.505 grad(E)=3.556 E(BOND)=705.454 E(ANGL)=522.229 | | E(DIHE)=2610.822 E(IMPR)=137.656 E(VDW )=-10558.519 E(ELEC)=-20789.913 | | E(HARM)=0.000 E(CDIH)=1.662 E(NOE )=7.873 E(SANI)=93.233 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-27273.050 grad(E)=5.823 E(BOND)=709.987 E(ANGL)=523.831 | | E(DIHE)=2610.628 E(IMPR)=139.831 E(VDW )=-10572.894 E(ELEC)=-20787.265 | | E(HARM)=0.000 E(CDIH)=1.621 E(NOE )=7.890 E(SANI)=93.320 | ------------------------------------------------------------------------------- NBONDS: found 788559 intra-atom interactions --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-27275.898 grad(E)=8.071 E(BOND)=721.065 E(ANGL)=528.865 | | E(DIHE)=2610.557 E(IMPR)=143.574 E(VDW )=-10601.808 E(ELEC)=-20781.063 | | E(HARM)=0.000 E(CDIH)=1.536 E(NOE )=7.922 E(SANI)=93.453 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-27281.319 grad(E)=3.736 E(BOND)=715.499 E(ANGL)=525.859 | | E(DIHE)=2610.580 E(IMPR)=136.682 E(VDW )=-10588.973 E(ELEC)=-20783.839 | | E(HARM)=0.000 E(CDIH)=1.573 E(NOE )=7.907 E(SANI)=93.391 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0000 ----------------------- | Etotal =-27287.204 grad(E)=3.119 E(BOND)=716.061 E(ANGL)=524.656 | | E(DIHE)=2610.523 E(IMPR)=135.418 E(VDW )=-10595.004 E(ELEC)=-20781.707 | | E(HARM)=0.000 E(CDIH)=1.559 E(NOE )=7.911 E(SANI)=93.378 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-27296.584 grad(E)=4.349 E(BOND)=720.273 E(ANGL)=522.885 | | E(DIHE)=2610.350 E(IMPR)=137.649 E(VDW )=-10616.542 E(ELEC)=-20773.973 | | E(HARM)=0.000 E(CDIH)=1.510 E(NOE )=7.925 E(SANI)=93.339 | ------------------------------------------------------------------------------- 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 5785 SELRPN> (not resname TIP* ) SELRPN: 2290 atoms have been selected out of 5785 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> if ( $count < 10 ) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($filename= $outname+"0"+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_02.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+"0"+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_02_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+"0"+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_02.vio" (string) CNSsolve> else CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") CNSsolve> end if CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file resa_02.vio opened. CNSsolve> set print_file=$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 =-4793.887 grad(E)=7.636 E(BOND)=409.476 E(ANGL)=489.714 | | E(DIHE)=652.587 E(IMPR)=137.649 E(VDW )=-1107.147 E(ELEC)=-5478.941 | | E(HARM)=0.000 E(CDIH)=1.510 E(NOE )=7.925 E(SANI)=93.339 | ------------------------------------------------------------------------------- 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 =-4793.887 grad(E)=7.636 E(BOND)=409.476 E(ANGL)=489.714 | | E(DIHE)=652.587 E(IMPR)=137.649 E(VDW )=-1107.147 E(ELEC)=-5478.941 | | E(HARM)=0.000 E(CDIH)=1.510 E(NOE )=7.925 E(SANI)=93.339 | ------------------------------------------------------------------------------- CNSsolve>set echo on end CNSsolve> CNSsolve>! noe CNSsolve>print threshold=0.2 noe CNSsolve>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.614857E-02 (real) CNSsolve>evaluate ($vio_noe=$violations) EVALUATE: symbol $VIO_NOE set to 0.00000 (real) CNSsolve> CNSsolve>! dihe CNSsolve>print threshold=5.0 cdih Total number of dihedral angle restraints= 196 overall scale = 200.0000 Number of dihedral angle restraints= 196 Number of violations greater than 5.000: 0 RMS deviation= 0.356 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.355599 (real) CNSsolve>evaluate ($vio_cdih=$violations) EVALUATE: symbol $VIO_CDIH set to 0.00000 (real) CNSsolve> CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 1 RMS deviation= 0.013 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.133429E-01 (real) CNSsolve> CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.876 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.875996 (real) CNSsolve> CNSsolve>print thres=5. impropers Number of violations greater 5.000: 42 RMS deviation= 1.708 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.70757 (real) CNSsolve> CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1165 RMS deviation= 41.089 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 41.0887 (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 $RMS_SANI set to 1.58354 (real) CNSsolve> evaluate ($vio_sani=$violations) EVALUATE: symbol $VIO_SANI set to 14.0000 (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, $sani CNSsolve> do (q=1) (all) SELRPN: 5785 atoms have been selected out of 5785 CNSsolve> CNSsolve> write coordinates sele= ((not resn TIP3) and not resn ANI) output =$filename end SELRPN: 2282 atoms have been selected out of 5785 ASSFIL: file resa_02.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_02_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: 23598816 bytes Maximum dynamic memory overhead: 3904 bytes Program started at: 14:40:23 on 29-Apr-2011 Program stopped at: 14:46:57 on 29-Apr-2011 CPU time used: 393.8661 seconds ============================================================