XPLOR-NIH version 2.11-pre2 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: schwitrs on: x86_64/Linux at: 12-May-05 09:41:41 X-PLOR>remarks file nmr/refine_gentle.inp -- Gentle simulated annealing refinement X-PLOR>remarks for NMR structure determination X-PLOR> X-PLOR>evaluate ($seed=93869099) EVALUATE: symbol $SEED set to 0.938691E+08 (real) X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>{====>} X-PLOR>{====>} X-PLOR> X-PLOR>parameter {*Read the parameter file.*} PARRDR>{====>} PARRDR>! @parnah1er1_mod_new.inp PARRDR>remark NUCLEIC ACID PARAMETER FILE CREATION RUN PARRDR>remark >>>NO WARRANTY EXPRESSED OR IMPLIED<<< PARRDR>remark PARRDR>remark ALL HYDROGEN NUCLEIC ACID PARAMETER FILE. PARRDR>remark DERIVED FROM PARMDNA8. LN and MP 1984 PARRDR>remark H-bond wells made 0.5 kcal deeper to improve basepair energies 8/20/84/ln PARRDR>remark H stretch & bend constants from URACIL normal mode fit. PARRDR>remark Magnesium (fudge) and spermine included. PARRDR>remark all references to water removed, ATB, 3-JAN-85 PARRDR>remark ALL IMPROPERS force constants increased to 500 to PARRDR>remark ensure perfect planes and chirality: GMC 1987 PARRDR>remark DIHEDRAL force constants that keep purin rings parallel PARRDR>remark increased to 500 (MN 7-NOV-86) PARRDR>remark includes parameters for purine GMC 1987 PARRDR>set echo=false end EVALUATE: symbol $KBON set to 1000.00 (real) EVALUATE: symbol $KANG set to 500.000 (real) EVALUATE: symbol $KCHI set to 500.000 (real) EVALUATE: symbol $KMTYL set to 500.000 (real) EVALUATE: symbol $KMENE set to 500.000 (real) EVALUATE: symbol $KBACK set to 500.000 (real) EVALUATE: symbol $KSSBON set to 500.000 (real) EVALUATE: symbol $KX.SANG set to 500.000 (real) EVALUATE: symbol $KIMPR set to 500.000 (real) EVALUATE: symbol $KDIH set to 1.00000 (real) PARRDR> PARRDR>! @par_axis_3.pro PARRDR>remark para_anis.pro PARRDR>remark molecule for anisotropy PARRDR> PARRDR>set message off echo off end PARRDR> PARRDR>end X-PLOR> X-PLOR> X-PLOR>evaluate ($knoe = 0.1) EVALUATE: symbol $KNOE set to 0.100000 (real) X-PLOR> X-PLOR> X-PLOR> X-PLOR> X-PLOR>{====>} structure STRUcture>!@dna_new.psf STRUcture>PSF REMARKS FILENAME="dna_new.psf" REMARKS =============================================================== REMARKS overall,bonds,angles,improper,vdw,noe,cdih,dipo REMARKS energies: 317.323, 19.3134, 344.507, 4.01637, -346.236, 6.17558, 0.222605, 229.832 REMARKS =============================================================== REMARKS bonds,angles,impropers,noe,cdih,dipo REMARKS rms-d: 4.856097E-03,1.23667,0.25284,2.523207E-02,0.153043,2.55645 REMARKS =============================================================== REMARKS noe, cdih REMARKS violations.: 0, 0 REMARKS =============================================================== REMARKS DATE:29-Sep-00 13:00:47 created by user: clore XPLOR: current counts (number in parenthesis is maximum) NATOM= 758(MAXA= 800) NBOND= 816(MAXB= 1600) NTHETA= 1476(MAXT= 1600) NGRP= 248(MAXGRP= 400) NPHI= 628(MAXP= 800) NIMPHI= 412(MAXIMP= 800) NDON= 56(MAXPAD= 200) NACC= 176(MAXPAD= 200) NNB= 72(MAXNB= 100) STRUcture>!@axis_new.psf STRUcture>PSF REMARKS FILENAME="axis.psf" REMARKS para_anis.pro REMARKS molecule for anisotropy REMARKS DATE:15-Jun-97 05:13:52 created by user: nico XPLOR: current counts (number in parenthesis is maximum) NATOM= 762(MAXA= 800) NBOND= 819(MAXB= 1600) NTHETA= 1479(MAXT= 1600) NGRP= 249(MAXGRP= 400) NPHI= 628(MAXP= 800) NIMPHI= 412(MAXIMP= 800) NDON= 56(MAXPAD= 200) NACC= 176(MAXPAD= 200) NNB= 72(MAXNB= 100) STRUcture>end {*Read the structure file.*} X-PLOR> X-PLOR>coor ! @full_03_ave.min COOR>REMARK FILENAME="/tm/net/octave3/clore/DNA_dodecamer/FORCE/FULL/full_03_ave.m" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,vdw,noe,cdih,xdip,rama,ncs,orie,plan COOR>REMARK energies: -1176.85, 6.69306, 181.343, 5.52899, 65.6822, 41.7593, 0, 1540.66, -3298.6, 1223.63, -954.811, 11.2704 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,noe,cdih,xdipo COOR>REMARK rms-d: 2.858712E-03,0.89723,0.296376,6.527918E-02,0,2.83327 COOR>REMARK =============================================================== COOR>REMARK noe, cdih COOR>REMARK violations.: 0, 0 COOR>REMARK =============================================================== COOR>REMARK R-factor: JCH JCHB JCMT JADR JADB JCNB COOR>REMARK R-factor xdip: 12.1929 14.0082 5.26368 29.2065 8.96705 15.8173 COOR>REMARK rms xdip: 2.43858 2.80164 1.05274 5.84129 1.79341 1.558 COOR>REMARK =============================================================== COOR>REMARK rms for 1H-1H dipo: HABS HSIG COOR>REMARK RMS xdip: 1.29906 0.931153 COOR>REMARK =============================================================== COOR>REMARK DATE:13-Nov-00 11:40:40 created by user: clore COOR>ATOM 1 H5T CYT 1 -12.748 -8.916 -6.775 1.00 0.83 COOR>ATOM 2 O5' CYT 1 -12.033 -8.550 -6.258 0.00 0.10 X-PLOR> X-PLOR> X-PLOR>evaluate ($ini_sani = 0.01) EVALUATE: symbol $INI_SANI set to 0.100000E-01 (real) X-PLOR>evaluate ($ksani = $ini_sani) EVALUATE: symbol $KSANI set to 0.100000E-01 (real) X-PLOR>evaluate ($ksanib = $ksani) EVALUATE: symbol $KSANIB set to 0.100000E-01 (real) X-PLOR>evaluate ($ksanin = $ksani*1.0) EVALUATE: symbol $KSANIN set to 0.100000E-01 (real) X-PLOR>evaluate ($ksanim = $ksani*1.0) EVALUATE: symbol $KSANIM set to 0.100000E-01 (real) X-PLOR>evaluate ($ksaddr = $ksani*1/5) EVALUATE: symbol $KSADDR set to 0.200000E-02 (real) X-PLOR>evaluate ($ksaddb = $ksani*1/8) EVALUATE: symbol $KSADDB set to 0.125000E-02 (real) X-PLOR> X-PLOR> X-PLOR> X-PLOR>evaluate ($da = -16.0) EVALUATE: symbol $DA set to -16.0000 (real) X-PLOR>evaluate ($dn = $da*0.48125) EVALUATE: symbol $DN set to -7.70000 (real) X-PLOR>evaluate ($dr = 0.26) EVALUATE: symbol $DR set to 0.260000 (real) X-PLOR> X-PLOR>dipo XDIP> nres=500 XDIP: Allocating space for 500 number of constraints XDIP> class JCH ! ribose XDIP> type fixd using fixed distance. XDIP> scale 1.0 Setting scale for class JCH to 1.000 XDIP> sign on Sign will be used. XDIP> average sum using sum averaging. XDIP> force $ksani Setting force const for class JCH to 0.010 XDIP> potential harmonic using harmonic potential. XDIP> coeff 0.0 $da $dr Setting coefficients for class JCH to 0.000 -16.000 0.260 XDIP>! @dipolar_ribose_nico.tbl XDIP>! XDIP>!First strand DC correct. version XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H1' ) 2.01 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H2' ) 5.25 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H3' ) -5.99 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H4' ) 3.41 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H5'' ) 1.71 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H2' ) 10.83 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H5'' ) 15.03 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H1' ) 0.48 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H1' ) 13.61 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H2' ) 9.98 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H3' ) 18.65 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H4' ) -4.77 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H5'' ) 18.06 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H1' ) 18.58 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H2' ) 12.07 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H3' ) 15.87 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H4' ) -4.40 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H5'' ) 9.09 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H1' ) 16.15 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H2' ) 16.24 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H3' ) 12.84 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H4' ) 5.09 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H5'' ) 10.31 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H1' ) 9.97 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H2' ) 5.24 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H3' ) 7.63 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H4' ) 7.02 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H5'' ) 17.22 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H1' ) 10.31 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H2' ) 8.65 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H3' ) 15.48 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H4' ) 7.05 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 9 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 9 and name H1' ) 8.16 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 9 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 9 and name H2' ) 3.38 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 9 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 9 and name H3' ) 17.76 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 9 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 9 and name H4' ) 7.63 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 9 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 9 and name H5'' ) 15.59 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H1' ) 15.35 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H2' ) 15.15 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H5'' ) 9.92 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H1' ) 14.19 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H2' ) 12.74 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H1' ) 11.02 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H2' ) 11.72 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H3' ) 3.39 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H4' ) 13.79 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H5'' ) 7.71 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! 2nd strand XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H1' ) 2.01 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H2' ) 5.25 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H3' ) -5.99 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H4' ) 3.41 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H5'' ) 1.71 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H2' ) 10.83 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H5'' ) 15.03 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H1' ) 0.48 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H1' ) 13.61 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H2' ) 9.98 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H3' ) 18.65 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H4' ) -4.77 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H5'' ) 18.06 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H1' ) 18.58 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H2' ) 12.07 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H3' ) 15.87 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H4' ) -4.40 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H5'' ) 9.09 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H1' ) 16.15 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H2' ) 16.24 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H3' ) 12.84 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H4' ) 5.09 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H5'' ) 10.31 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H1' ) 9.97 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H2' ) 5.24 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H3' ) 7.63 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H4' ) 7.02 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H5'' ) 17.22 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H1' ) 10.31 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H2' ) 8.65 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H3' ) 15.48 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H4' ) 7.05 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 21 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 21 and name H1' ) 8.16 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 21 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 21 and name H2' ) 3.38 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 21 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 21 and name H3' ) 17.76 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 21 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 21 and name H4' ) 7.63 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 21 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 21 and name H5'' ) 15.59 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H1' ) 15.35 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H2' ) 15.15 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H5'' ) 9.92 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H1' ) 14.19 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H2' ) 12.74 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name C1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H1' ) 11.02 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name C2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H2' ) 11.72 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name C3' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H3' ) 3.39 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name C4' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H4' ) 13.79 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name C5' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H5'' ) 7.71 0.2000 0.2000 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP> XDIP> class HABS XDIP> type vard using variable distance. XDIP> scale 10.46847258 Setting scale for class HABS to 10.468 XDIP> sign off Sign will not be used. XDIP> average sum using sum averaging. XDIP> force $ksani Setting force const for class HABS to 0.010 XDIP> potential square using square well potential. XDIP> coeff 0.0 $dn $dr Setting coefficients for class HABS to 0.000 -7.700 0.260 XDIP>! @HH_dipolar.tbl XDIP>! Bax's HH COSY data XDIP>! XDIP> XDIP>!! H1'(i ) to H5'(i+1 ) XDIP>! strong XDIP>! |D| > 7 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H5' ) 7.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H5' ) 7.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H5' ) 7.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H5' ) 7.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H5' ) 7.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H5' ) 7.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP> XDIP>! medium XDIP>! 3 < D < 7 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H5' ) 5.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H5' ) 5.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H5' ) 5.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H5' ) 5.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! weak XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H5' ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H5' ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H5' ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H5' ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 9 and name H5' ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 21 and name H5' ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H5' ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H5' ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H5' ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H5' ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP> XDIP>!! H1' to H4' XDIP>!strong XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H4' ) 6.00 0.50 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H4' ) 6.00 0.50 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>!medium XDIP>! XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H4' ) 5.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H4' ) 5.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>!weak XDIP>! XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H4' ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H4' ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>!missing XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H4' ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H4' ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H4' ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H4' ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H4' ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H4' ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H4' ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H4' ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H4' ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H4' ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H4' ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H4' ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H8 ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H5# ) 6.00 0.50 3.00 SELRPN: 3 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H8 ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H5# ) 6.00 0.50 3.00 SELRPN: 3 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H6 ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H5# ) 5.00 0.50 4.00 SELRPN: 3 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H6 ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H5# ) 5.00 0.50 4.00 SELRPN: 3 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H6 ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H5# ) 6.00 0.50 3.00 SELRPN: 3 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H6 ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H5# ) 6.00 0.50 3.00 SELRPN: 3 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H6 ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H5# ) 4.00 0.50 5.00 SELRPN: 3 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H6 ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H5# ) 4.00 0.50 5.00 SELRPN: 3 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H8 ) 5.00 0.50 9.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H8 ) 5.00 0.50 9.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H8 ) 5.50 2.50 2.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H8 ) 5.50 2.50 2.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H8 ) 6.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H8 ) 6.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H8 ) 5.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H8 ) 5.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H8 ) 7.50 2.50 2.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H8 ) 7.50 2.50 2.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H8 ) 8.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H8 ) 8.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H8 ) 4.00 4.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H8 ) 4.00 4.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H8 ) 6.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H8 ) 6.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H8 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H8 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H6 ) 5.00 0.50 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H6 ) 5.00 0.50 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H6 ) 4.00 4.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H6 ) 4.00 4.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H6 ) 4.00 4.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H6 ) 4.00 4.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H6 ) 5.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H6 ) 5.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H6 ) 7.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H6 ) 7.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H6 ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H6 ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H6 ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H6 ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H6 ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H6 ) 6.00 6.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H6 ) 7.00 0.50 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H6 ) 7.00 0.50 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H6 ) 4.50 1.50 1.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H6 ) 4.50 1.50 1.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H8 ) 6.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H8 ) 6.00 0.50 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H8 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H8 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H8 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H8 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H8 ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H5 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H8 ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H5 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H8 ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H5 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H8 ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H5 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H8 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H8 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H8 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H8 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H8 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H8 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H8 ) 4.00 4.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H8 ) 4.00 4.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H8 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H8 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H6 ) 4.00 4.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H6 ) 4.00 4.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H6 ) 4.50 1.50 1.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H6 ) 4.50 1.50 1.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H6 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H6 ) 6.00 2.00 2.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H6 ) 7.50 2.50 2.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H6 ) 7.50 2.50 2.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H6 ) 5.00 5.00 0.50 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP> XDIP> class HSIG XDIP> type vard using variable distance. XDIP> scale 10.46847258 Setting scale for class HSIG to 10.468 XDIP> sign on Sign will be used. XDIP> average sum using sum averaging. XDIP> force $ksani Setting force const for class HSIG to 0.010 XDIP> potential square using square well potential. XDIP> coeff 0.0 $dn $dr Setting coefficients for class HSIG to 0.000 -7.700 0.260 XDIP>! @HH_dipolar_sign.tbl XDIP>! Bax's HH COSY data XDIP>! XDIP> XDIP>!sign matters XDIP>!! H2' to H3' XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H3' ) 0.00 0.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H3' ) 0.00 0.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H3' ) 0.00 0.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H3' ) 0.00 0.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H3' ) -6.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H3' ) -6.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H3' ) -6.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H3' ) -6.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H3' ) 0.00 0.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H3' ) 0.00 0.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H3' ) 0.00 0.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H3' ) 0.00 0.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H3' ) 0.00 0.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H3' ) 0.00 0.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H3' ) 0.00 0.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H2' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H3' ) 0.00 0.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>!sign matters XDIP>!! from H2'' to H3' XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H3' ) -3.00 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H3' ) -3.00 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H3' ) -2.30 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H3' ) -2.30 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H3' ) -1.50 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H3' ) -1.50 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H3' ) -1.50 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H3' ) -1.50 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H3' ) -2.20 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H3' ) -2.20 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H3' ) -1.60 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H3' ) -1.60 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H3' ) -3.60 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H2'' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H3' ) -3.60 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>! XDIP>!!H1' to H2'/H2'' XDIP>! XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H2' ) -8.00 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 1 and name H2'' ) -10.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H2' ) -8.00 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 13 and name H2'' ) -10.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H2' ) -4.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>!values can be 2 or -12 XDIP>!assign ( resid 500 and name OO ) XDIP>! ( resid 500 and name Z ) XDIP>! ( resid 500 and name X ) XDIP>! ( resid 500 and name Y ) XDIP>! ( resid 2 and name H1' ) XDIP>! ( resid 2 and name H2'' ) 2.00 4.00 4.00 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 2 and name H2'' ) -12.00 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H2' ) -4.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>!values can be 2 or -12 XDIP>!assign ( resid 500 and name OO ) XDIP>! ( resid 500 and name Z ) XDIP>! ( resid 500 and name X ) XDIP>! ( resid 500 and name Y ) XDIP>! ( resid 14 and name H1' ) XDIP>! ( resid 14 and name H2'' ) 2.00 4.00 4.00 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 14 and name H2'' ) -12.00 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H2' ) -9.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>!values can be 1 or -14 XDIP>!assign ( resid 500 and name OO ) XDIP>! ( resid 500 and name Z ) XDIP>! ( resid 500 and name X ) XDIP>! ( resid 500 and name Y ) XDIP>! ( resid 3 and name H1' ) XDIP>! ( resid 3 and name H2'' ) -14.00 3.00 3.00 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 3 and name H2'' ) -12.0 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H2' ) -9.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>!values can be 1 or -14 XDIP>!assign ( resid 500 and name OO ) XDIP>! ( resid 500 and name Z ) XDIP>! ( resid 500 and name X ) XDIP>! ( resid 500 and name Y ) XDIP>! ( resid 15 and name H1' ) XDIP>! ( resid 15 and name H2'' ) -14.00 3.00 3.00 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 15 and name H2'' ) -12.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H2' ) 2.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 4 and name H2'' ) -5.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H2' ) 2.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 16 and name H2'' ) -5.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H2' ) 5.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 5 and name H2'' ) -6.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H2' ) 5.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 17 and name H2'' ) -6.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H2' ) 1.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 6 and name H2'' ) -6.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H2' ) 1.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 18 and name H2'' ) -6.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H2' ) -1.50 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 7 and name H2'' ) -11.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H2' ) -1.50 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 19 and name H2'' ) -11.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H2' ) 2.50 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 8 and name H2'' ) -6.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H2' ) 2.50 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 20 and name H2'' ) -6.00 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H2' ) 5.00 7.00 7.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 10 and name H2'' ) -5.50 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H2' ) 5.00 7.00 7.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 22 and name H2'' ) -5.50 5.00 5.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H2' ) 0.60 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 11 and name H2'' ) -16.00 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H2' ) 0.60 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 23 and name H2'' ) -16.00 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H2' ) -1.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 12 and name H2'' ) -16.00 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H2' ) -1.00 3.00 3.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP>assign ( resid 500 and name OO ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Z ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name X ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 500 and name Y ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H1' ) SELRPN: 1 atoms have been selected out of 762 SELRPN> ( resid 24 and name H2'' ) -16.00 4.00 4.00 SELRPN: 1 atoms have been selected out of 762 XDIP> XDIP> XDIP> XDIP>end X-PLOR> X-PLOR> X-PLOR> X-PLOR>parameter {*Parameters for the repulsive energy term.*} PARRDR> nbonds NBDSET> cutnb=6.5 NBDSET> rcon=4.0 nbxmod=3 repel=0.8 rexp=2 irex=2 NBDSET> wmin=0.01 tolerance=0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>vector do (store1 = decode(resid)) (name C3') SELRPN: 24 atoms have been selected out of 762 X-PLOR>vector show min (store1) (name C3') SELRPN: 24 atoms have been selected out of 762 VECTOR: minimum of selected elements = 1.000000 X-PLOR>evaluate ($first_residue = $result) EVALUATE: symbol $FIRST_RESIDUE set to 1.00000 (real) X-PLOR>vector show max (store1) (name C3') SELRPN: 24 atoms have been selected out of 762 VECTOR: maximum of selected elements = 24.000000 X-PLOR>evaluate ($last_residue = $result) EVALUATE: symbol $LAST_RESIDUE set to 24.0000 (real) X-PLOR> X-PLOR>dynamics internal Internal Dynamics> reset Internal Dynamics> ! the base of the tree must be the 5' terminus Internal Dynamics> base (name H5T) SELRPN: 2 atoms have been selected out of 762 Internal Dynamics> Internal Dynamics> evaluate ( $res = $first_residue ) EVALUATE: symbol $RES set to 1.00000 (real) Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 2.00000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 3.00000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 4.00000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 5.00000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 6.00000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 7.00000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 8.00000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 9.00000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 10.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 11.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 12.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 13.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 14.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 15.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 16.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 17.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 18.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 19.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 20.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 21.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 22.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 23.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 24.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as true Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 SELRPN: 1 atoms have been selected out of 762 Internal Dynamics> evaluate ( $res = $res + 1 ) EVALUATE: symbol $RES set to 25.0000 (real) Internal Dynamics> end loop dna_sugar Internal Dynamics> while ($res le $last_residue) loop dna_sugar NEXTCD: condition evaluated as false Internal Dynamics> break (resid $res and name C4') (resid $res and name O4') Internal Dynamics> hinge bendtorsion (resid $res and name C3') (resid $res and name C2') (resid $res and name C4') Internal Dynamics> hinge bendtorsion (resid $res and name C2') (resid $res and name C1') (resid $res and name C3') Internal Dynamics> hinge bendtorsion (resid $res and name C1') (resid $res and name O4') (resid $res and name C2') Internal Dynamics> evaluate ( $res = $res + 1 ) Internal Dynamics> end loop dna_sugar Internal Dynamics>end X-PLOR> X-PLOR>dynamics internal Internal Dynamics> reset Internal Dynamics>! print verbose=loopinfo Internal Dynamics>! print verbose=loopdebug Internal Dynamics> ! print verbose=nodedef Internal Dynamics> ! Internal Dynamics> ! dipolar axis Internal Dynamics> ! Internal Dynamics> group (resid 500 ) SELRPN: 4 atoms have been selected out of 762 Internal Dynamics> hinge rotate (resid 500) SELRPN: 4 atoms have been selected out of 762 Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = 1) EVALUATE: symbol $RES set to 1.00000 (real) Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 6 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 2.00000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 9 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 3.00000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 6 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 4.00000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 9 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 5.00000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 9 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 6.00000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 9 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 7.00000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 6 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 8.00000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 6 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 9.00000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 6 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 10.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 9 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 11.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 6 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 12.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 9 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 13.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 6 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 14.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 9 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 15.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 6 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 16.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 9 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 17.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 9 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 18.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 9 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 19.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 6 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 20.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 6 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 21.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 6 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 22.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 9 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 23.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 6 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 24.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as true Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 9 atoms have been selected out of 762 Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and SELRPN> (name n9 or name c4 or name n3 or name c2 or name n1 or SELRPN> name c6 or name c5 or name n7 or name c8)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and SELRPN> (name n1 or name c6 or name c5 or name c4 SELRPN> or name n3 or name c2)) SELRPN: 0 atoms have been selected out of 762 Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) EVALUATE: symbol $RES set to 25.0000 (real) Internal Dynamics> end loop group Internal Dynamics> while ($res le 24) loop group NEXTCD: condition evaluated as false Internal Dynamics> Internal Dynamics> group (resid $res and resname CYT and Internal Dynamics> (name n1 or name c6 or name c5 or name c4 Internal Dynamics> or name n3 or name c2)) Internal Dynamics> !add n4? Internal Dynamics> group (resid $res and resname GUA and Internal Dynamics> (name n9 or name c4 or name n3 or name c2 or name n1 or Internal Dynamics> name c6 or name c5 or name n7 or name c8)) Internal Dynamics> !add n2? Internal Dynamics> group (resid $res and resname ADE and Internal Dynamics> (name n9 or name c4 or name n3 or name c2 or name n1 or Internal Dynamics> name c6 or name c5 or name n7 or name c8)) Internal Dynamics> !add n6? Internal Dynamics> group (resid $res and resname THY and Internal Dynamics> (name n1 or name c6 or name c5 or name c4 Internal Dynamics> or name n3 or name c2)) Internal Dynamics> !add cm? Internal Dynamics> Internal Dynamics> Internal Dynamics> evaluate ($res = $res +1) Internal Dynamics> end loop group Internal Dynamics>set message on echo on end Internal Dynamics>cloop=false Internal Dynamics>auto torsion AT_Build::buildNode: cycle link found between atoms 26 CYT 1 C3' and 6 CYT 1 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 59 GUA 2 C3' and 36 GUA 2 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 89 CYT 3 C3' and 69 CYT 3 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 122 GUA 4 C3' and 99 GUA 4 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 154 ADE 5 C3' and 132 ADE 5 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 186 ADE 6 C3' and 164 ADE 6 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 218 THY 7 C3' and 196 THY 7 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 250 THY 8 C3' and 228 THY 8 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 280 CYT 9 C3' and 260 CYT 9 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 313 GUA 10 C3' and 290 GUA 10 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 343 CYT 11 C3' and 323 CYT 11 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 376 GUA 12 C3' and 353 GUA 12 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 405 CYT 13 C3' and 385 CYT 13 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 438 GUA 14 C3' and 415 GUA 14 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 468 CYT 15 C3' and 448 CYT 15 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 501 GUA 16 C3' and 478 GUA 16 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 533 ADE 17 C3' and 511 ADE 17 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 565 ADE 18 C3' and 543 ADE 18 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 597 THY 19 C3' and 575 THY 19 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 629 THY 20 C3' and 607 THY 20 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 659 CYT 21 C3' and 639 CYT 21 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 692 GUA 22 C3' and 669 GUA 22 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 722 CYT 23 C3' and 702 CYT 23 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 755 GUA 24 C3' and 732 GUA 24 C4' removing bond. Internal Dynamics>maxe 10000 Internal Dynamics>end X-PLOR> X-PLOR> X-PLOR> X-PLOR> flags exclude * include bond angl impr xdipo end X-PLOR> X-PLOR> X-PLOR> X-PLOR>dynamics internal Internal Dynamics> itype=powell Internal Dynamics> nstep=20000 Internal Dynamics> maxcalls=20000 Internal Dynamics> nprint=1 Internal Dynamics> etol=1e-7 Internal Dynamics> gtol=0.01 Internal Dynamics> depred=0.001 Internal Dynamics>end AT_Build::buildNode: cycle link found between atoms 26 CYT 1 C3' and 6 CYT 1 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 59 GUA 2 C3' and 36 GUA 2 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 89 CYT 3 C3' and 69 CYT 3 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 122 GUA 4 C3' and 99 GUA 4 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 154 ADE 5 C3' and 132 ADE 5 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 186 ADE 6 C3' and 164 ADE 6 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 218 THY 7 C3' and 196 THY 7 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 250 THY 8 C3' and 228 THY 8 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 280 CYT 9 C3' and 260 CYT 9 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 313 GUA 10 C3' and 290 GUA 10 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 343 CYT 11 C3' and 323 CYT 11 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 376 GUA 12 C3' and 353 GUA 12 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 405 CYT 13 C3' and 385 CYT 13 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 438 GUA 14 C3' and 415 GUA 14 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 468 CYT 15 C3' and 448 CYT 15 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 501 GUA 16 C3' and 478 GUA 16 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 533 ADE 17 C3' and 511 ADE 17 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 565 ADE 18 C3' and 543 ADE 18 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 597 THY 19 C3' and 575 THY 19 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 629 THY 20 C3' and 607 THY 20 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 659 CYT 21 C3' and 639 CYT 21 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 692 GUA 22 C3' and 669 GUA 22 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 722 CYT 23 C3' and 702 CYT 23 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 755 GUA 24 C3' and 732 GUA 24 C4' removing bond. -- POWELL ------ step= 0 --- stepsize= 0.020455 --- energy evals= 2 -- | Etotal =202.847 grad(E)=8.334 E(BOND)=6.762 E(ANGL)=181.627 | | E(IMPR)=5.644 E(XDIP)=8.814 | ------------------------------------------------------------------------------- -- POWELL ------ step= 1 --- stepsize= 0.020455 --- energy evals= 6 -- | Etotal =188.277 grad(E)=5.397 E(BOND)=6.444 E(ANGL)=166.897 | | E(IMPR)=5.624 E(XDIP)=9.311 | ------------------------------------------------------------------------------- -- POWELL ------ step= 2 --- stepsize= 0.020455 --- energy evals= 2 -- | Etotal =183.340 grad(E)=4.940 E(BOND)=6.189 E(ANGL)=160.595 | | E(IMPR)=5.597 E(XDIP)=10.959 | ------------------------------------------------------------------------------- -- POWELL ------ step= 3 --- stepsize= 0.020455 --- energy evals= 2 -- | Etotal =182.389 grad(E)=4.969 E(BOND)=6.160 E(ANGL)=160.646 | | E(IMPR)=5.597 E(XDIP)=9.986 | ------------------------------------------------------------------------------- -- POWELL ------ step= 4 --- stepsize= 0.020455 --- energy evals= 2 -- | Etotal =182.123 grad(E)=4.947 E(BOND)=6.130 E(ANGL)=160.563 | | E(IMPR)=5.597 E(XDIP)=9.832 | ------------------------------------------------------------------------------- -- POWELL ------ step= 5 --- stepsize= 0.020455 --- energy evals= 2 -- | Etotal =181.583 grad(E)=4.894 E(BOND)=6.068 E(ANGL)=160.218 | | E(IMPR)=5.596 E(XDIP)=9.701 | ------------------------------------------------------------------------------- Powell::step: irregular exit: Line search abandoned: gradient may be incorrect -- POWELL ------ step= 6 --- stepsize= 0.020455 --- energy evals= 12 -- | Etotal =181.357 grad(E)=4.904 E(BOND)=6.090 E(ANGL)=160.096 | | E(IMPR)=5.597 E(XDIP)=9.575 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR> X-PLOR>dipo print threshold=2.0 all end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: class JCH ============================================================== set-m-atoms 1 CYT C1' set-n-atoms 1 CYT H1' Calc: 8.039 Obs: 2.010 Error: 0.200 0.200 Delta: 6.029 ============================================================== set-m-atoms 1 CYT C2' set-n-atoms 1 CYT H2' Calc: 1.185 Obs: 5.250 Error: 0.200 0.200 Delta: -4.065 ============================================================== set-m-atoms 1 CYT C3' set-n-atoms 1 CYT H3' Calc: -15.593 Obs: -5.990 Error: 0.200 0.200 Delta: -9.603 ============================================================== set-m-atoms 1 CYT C5' set-n-atoms 1 CYT H5'' Calc: 4.988 Obs: 1.710 Error: 0.200 0.200 Delta: 3.278 ============================================================== set-m-atoms 3 CYT C1' set-n-atoms 3 CYT H1' Calc: 2.671 Obs: 0.480 Error: 0.200 0.200 Delta: 2.191 ============================================================== set-m-atoms 4 GUA C2' set-n-atoms 4 GUA H2' Calc: 7.140 Obs: 9.980 Error: 0.200 0.200 Delta: -2.840 ============================================================== set-m-atoms 5 ADE C1' set-n-atoms 5 ADE H1' Calc: 20.846 Obs: 18.580 Error: 0.200 0.200 Delta: 2.266 ============================================================== set-m-atoms 6 ADE C1' set-n-atoms 6 ADE H1' Calc: 20.341 Obs: 16.150 Error: 0.200 0.200 Delta: 4.191 ============================================================== set-m-atoms 7 THY C1' set-n-atoms 7 THY H1' Calc: 12.973 Obs: 9.970 Error: 0.200 0.200 Delta: 3.003 ============================================================== set-m-atoms 7 THY C4' set-n-atoms 7 THY H4' Calc: 4.581 Obs: 7.020 Error: 0.200 0.200 Delta: -2.439 ============================================================== set-m-atoms 8 THY C1' set-n-atoms 8 THY H1' Calc: 8.223 Obs: 10.310 Error: 0.200 0.200 Delta: -2.087 ============================================================== set-m-atoms 8 THY C3' set-n-atoms 8 THY H3' Calc: 12.540 Obs: 15.480 Error: 0.200 0.200 Delta: -2.940 ============================================================== set-m-atoms 9 CYT C1' set-n-atoms 9 CYT H1' Calc: 13.524 Obs: 8.160 Error: 0.200 0.200 Delta: 5.364 ============================================================== set-m-atoms 9 CYT C2' set-n-atoms 9 CYT H2' Calc: 6.828 Obs: 3.380 Error: 0.200 0.200 Delta: 3.448 ============================================================== set-m-atoms 9 CYT C5' set-n-atoms 9 CYT H5'' Calc: 17.835 Obs: 15.590 Error: 0.200 0.200 Delta: 2.245 ============================================================== set-m-atoms 11 CYT C1' set-n-atoms 11 CYT H1' Calc: 19.578 Obs: 14.190 Error: 0.200 0.200 Delta: 5.388 ============================================================== set-m-atoms 12 GUA C1' set-n-atoms 12 GUA H1' Calc: 13.294 Obs: 11.020 Error: 0.200 0.200 Delta: 2.274 ============================================================== set-m-atoms 13 CYT C1' set-n-atoms 13 CYT H1' Calc: 7.991 Obs: 2.010 Error: 0.200 0.200 Delta: 5.981 ============================================================== set-m-atoms 13 CYT C2' set-n-atoms 13 CYT H2' Calc: 1.236 Obs: 5.250 Error: 0.200 0.200 Delta: -4.014 ============================================================== set-m-atoms 13 CYT C3' set-n-atoms 13 CYT H3' Calc: -15.593 Obs: -5.990 Error: 0.200 0.200 Delta: -9.603 ============================================================== set-m-atoms 13 CYT C5' set-n-atoms 13 CYT H5'' Calc: 4.984 Obs: 1.710 Error: 0.200 0.200 Delta: 3.274 ============================================================== set-m-atoms 15 CYT C1' set-n-atoms 15 CYT H1' Calc: 2.665 Obs: 0.480 Error: 0.200 0.200 Delta: 2.185 ============================================================== set-m-atoms 16 GUA C2' set-n-atoms 16 GUA H2' Calc: 7.174 Obs: 9.980 Error: 0.200 0.200 Delta: -2.806 ============================================================== set-m-atoms 17 ADE C1' set-n-atoms 17 ADE H1' Calc: 20.849 Obs: 18.580 Error: 0.200 0.200 Delta: 2.269 ============================================================== set-m-atoms 18 ADE C1' set-n-atoms 18 ADE H1' Calc: 20.332 Obs: 16.150 Error: 0.200 0.200 Delta: 4.182 ============================================================== set-m-atoms 19 THY C1' set-n-atoms 19 THY H1' Calc: 12.966 Obs: 9.970 Error: 0.200 0.200 Delta: 2.996 ============================================================== set-m-atoms 19 THY C4' set-n-atoms 19 THY H4' Calc: 4.593 Obs: 7.020 Error: 0.200 0.200 Delta: -2.427 ============================================================== set-m-atoms 20 THY C1' set-n-atoms 20 THY H1' Calc: 8.217 Obs: 10.310 Error: 0.200 0.200 Delta: -2.093 ============================================================== set-m-atoms 20 THY C3' set-n-atoms 20 THY H3' Calc: 12.526 Obs: 15.480 Error: 0.200 0.200 Delta: -2.954 ============================================================== set-m-atoms 21 CYT C1' set-n-atoms 21 CYT H1' Calc: 13.521 Obs: 8.160 Error: 0.200 0.200 Delta: 5.361 ============================================================== set-m-atoms 21 CYT C2' set-n-atoms 21 CYT H2' Calc: 6.820 Obs: 3.380 Error: 0.200 0.200 Delta: 3.440 ============================================================== set-m-atoms 21 CYT C5' set-n-atoms 21 CYT H5'' Calc: 17.832 Obs: 15.590 Error: 0.200 0.200 Delta: 2.242 ============================================================== set-m-atoms 23 CYT C1' set-n-atoms 23 CYT H1' Calc: 19.572 Obs: 14.190 Error: 0.200 0.200 Delta: 5.382 ============================================================== set-m-atoms 24 GUA C1' set-n-atoms 24 GUA H1' Calc: 13.283 Obs: 11.020 Error: 0.200 0.200 Delta: 2.263 class HABS ============================================================== set-m-atoms 7 THY H1' set-n-atoms 8 THY H5' Calc: 4.445 Obs: 7.000 Error: 0.500 3.000 Delta: -2.055 ============================================================== set-m-atoms 19 THY H1' set-n-atoms 20 THY H5' Calc: 4.459 Obs: 7.000 Error: 0.500 3.000 Delta: -2.041 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 3 CYT H4' Calc: 2.312 Obs: 6.000 Error: 0.500 4.000 Delta: -3.188 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 15 CYT H4' Calc: 2.310 Obs: 6.000 Error: 0.500 4.000 Delta: -3.190 ============================================================== set-m-atoms 7 THY H6 set-n-atoms 7 THY H51 7 THY H52 7 THY H53 Calc: 12.225 Obs: 5.000 Error: 0.500 4.000 Delta: 3.225 ============================================================== set-m-atoms 19 THY H6 set-n-atoms 19 THY H51 19 THY H52 19 THY H53 Calc: 12.221 Obs: 5.000 Error: 0.500 4.000 Delta: 3.221 ============================================================== set-m-atoms 1 CYT H2' set-n-atoms 2 GUA H8 Calc: 1.644 Obs: 7.500 Error: 2.500 2.500 Delta: -3.356 ============================================================== set-m-atoms 13 CYT H2' set-n-atoms 14 GUA H8 Calc: 1.646 Obs: 7.500 Error: 2.500 2.500 Delta: -3.354 ============================================================== set-m-atoms 1 CYT H2' set-n-atoms 1 CYT H6 Calc: 2.105 Obs: 5.000 Error: 0.500 4.000 Delta: -2.395 ============================================================== set-m-atoms 13 CYT H2' set-n-atoms 13 CYT H6 Calc: 2.105 Obs: 5.000 Error: 0.500 4.000 Delta: -2.395 ============================================================== set-m-atoms 12 GUA H1' set-n-atoms 12 GUA H8 Calc: 1.484 Obs: 6.000 Error: 2.000 2.000 Delta: -2.516 ============================================================== set-m-atoms 24 GUA H1' set-n-atoms 24 GUA H8 Calc: 1.480 Obs: 6.000 Error: 2.000 2.000 Delta: -2.520 ============================================================== set-m-atoms 10 GUA H8 set-n-atoms 11 CYT H5 Calc: -1.649 Obs: 6.000 Error: 2.000 2.000 Delta: -2.351 ============================================================== set-m-atoms 22 GUA H8 set-n-atoms 23 CYT H5 Calc: -1.652 Obs: 6.000 Error: 2.000 2.000 Delta: -2.348 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 4 GUA H8 Calc: -1.802 Obs: 6.000 Error: 2.000 2.000 Delta: -2.198 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 16 GUA H8 Calc: -1.804 Obs: 6.000 Error: 2.000 2.000 Delta: -2.196 ============================================================== set-m-atoms 11 CYT H1' set-n-atoms 12 GUA H8 Calc: -1.511 Obs: 6.000 Error: 2.000 2.000 Delta: -2.489 ============================================================== set-m-atoms 23 CYT H1' set-n-atoms 24 GUA H8 Calc: -1.511 Obs: 6.000 Error: 2.000 2.000 Delta: -2.489 ============================================================== set-m-atoms 1 CYT H1' set-n-atoms 2 GUA H8 Calc: -1.786 Obs: 6.000 Error: 2.000 2.000 Delta: -2.214 ============================================================== set-m-atoms 13 CYT H1' set-n-atoms 14 GUA H8 Calc: -1.784 Obs: 6.000 Error: 2.000 2.000 Delta: -2.216 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 4 GUA H8 Calc: -1.802 Obs: 6.000 Error: 2.000 2.000 Delta: -2.198 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 16 GUA H8 Calc: -1.804 Obs: 6.000 Error: 2.000 2.000 Delta: -2.196 class HSIG ============================================================== set-m-atoms 5 ADE H2' set-n-atoms 5 ADE H3' Calc: 1.313 Obs: -6.000 Error: 5.000 5.000 Delta: 2.313 ============================================================== set-m-atoms 17 ADE H2' set-n-atoms 17 ADE H3' Calc: 1.309 Obs: -6.000 Error: 5.000 5.000 Delta: 2.309 ============================================================== set-m-atoms 6 ADE H2' set-n-atoms 6 ADE H3' Calc: 1.038 Obs: -6.000 Error: 5.000 5.000 Delta: 2.038 ============================================================== set-m-atoms 18 ADE H2' set-n-atoms 18 ADE H3' Calc: 1.038 Obs: -6.000 Error: 5.000 5.000 Delta: 2.038 ============================================================== set-m-atoms 3 CYT H2'' set-n-atoms 3 CYT H3' Calc: 3.010 Obs: -2.300 Error: 3.000 3.000 Delta: 2.310 ============================================================== set-m-atoms 15 CYT H2'' set-n-atoms 15 CYT H3' Calc: 3.010 Obs: -2.300 Error: 3.000 3.000 Delta: 2.310 X-PLOR> evaluate ($rms_dipo=$result) EVALUATE: symbol $RMS_DIPO set to 1.76503 (real) X-PLOR> dipo print threshold=0.0 class JCH end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: class JCH ============================================================== set-m-atoms 1 CYT C1' set-n-atoms 1 CYT H1' Calc: 8.039 Obs: 2.010 Error: 0.200 0.200 Delta: 6.029 ============================================================== set-m-atoms 1 CYT C2' set-n-atoms 1 CYT H2' Calc: 1.185 Obs: 5.250 Error: 0.200 0.200 Delta: -4.065 ============================================================== set-m-atoms 1 CYT C3' set-n-atoms 1 CYT H3' Calc: -15.593 Obs: -5.990 Error: 0.200 0.200 Delta: -9.603 ============================================================== set-m-atoms 1 CYT C4' set-n-atoms 1 CYT H4' Calc: 3.940 Obs: 3.410 Error: 0.200 0.200 Delta: 0.530 ============================================================== set-m-atoms 1 CYT C5' set-n-atoms 1 CYT H5'' Calc: 4.988 Obs: 1.710 Error: 0.200 0.200 Delta: 3.278 ============================================================== set-m-atoms 2 GUA C2' set-n-atoms 2 GUA H2' Calc: 9.276 Obs: 10.830 Error: 0.200 0.200 Delta: -1.554 ============================================================== set-m-atoms 2 GUA C5' set-n-atoms 2 GUA H5'' Calc: 14.532 Obs: 15.030 Error: 0.200 0.200 Delta: -0.498 ============================================================== set-m-atoms 3 CYT C1' set-n-atoms 3 CYT H1' Calc: 2.671 Obs: 0.480 Error: 0.200 0.200 Delta: 2.191 ============================================================== set-m-atoms 4 GUA C1' set-n-atoms 4 GUA H1' Calc: 13.065 Obs: 13.610 Error: 0.200 0.200 Delta: -0.545 ============================================================== set-m-atoms 4 GUA C2' set-n-atoms 4 GUA H2' Calc: 7.140 Obs: 9.980 Error: 0.200 0.200 Delta: -2.840 ============================================================== set-m-atoms 4 GUA C3' set-n-atoms 4 GUA H3' Calc: 17.953 Obs: 18.650 Error: 0.200 0.200 Delta: -0.697 ============================================================== set-m-atoms 4 GUA C4' set-n-atoms 4 GUA H4' Calc: -6.116 Obs: -4.770 Error: 0.200 0.200 Delta: -1.346 ============================================================== set-m-atoms 4 GUA C5' set-n-atoms 4 GUA H5'' Calc: 18.551 Obs: 18.060 Error: 0.200 0.200 Delta: 0.491 ============================================================== set-m-atoms 5 ADE C1' set-n-atoms 5 ADE H1' Calc: 20.846 Obs: 18.580 Error: 0.200 0.200 Delta: 2.266 ============================================================== set-m-atoms 5 ADE C2' set-n-atoms 5 ADE H2' Calc: 11.566 Obs: 12.070 Error: 0.200 0.200 Delta: -0.504 ============================================================== set-m-atoms 5 ADE C3' set-n-atoms 5 ADE H3' Calc: 17.546 Obs: 15.870 Error: 0.200 0.200 Delta: 1.676 ============================================================== set-m-atoms 5 ADE C4' set-n-atoms 5 ADE H4' Calc: -4.938 Obs: -4.400 Error: 0.200 0.200 Delta: -0.538 ============================================================== set-m-atoms 5 ADE C5' set-n-atoms 5 ADE H5'' Calc: 9.559 Obs: 9.090 Error: 0.200 0.200 Delta: 0.469 ============================================================== set-m-atoms 6 ADE C1' set-n-atoms 6 ADE H1' Calc: 20.341 Obs: 16.150 Error: 0.200 0.200 Delta: 4.191 ============================================================== set-m-atoms 6 ADE C2' set-n-atoms 6 ADE H2' Calc: 17.496 Obs: 16.240 Error: 0.200 0.200 Delta: 1.256 ============================================================== set-m-atoms 6 ADE C3' set-n-atoms 6 ADE H3' Calc: 12.833 Obs: 12.840 Error: 0.200 0.200 Delta: -0.007 ============================================================== set-m-atoms 6 ADE C4' set-n-atoms 6 ADE H4' Calc: 3.698 Obs: 5.090 Error: 0.200 0.200 Delta: -1.392 ============================================================== set-m-atoms 6 ADE C5' set-n-atoms 6 ADE H5'' Calc: 8.520 Obs: 10.310 Error: 0.200 0.200 Delta: -1.790 ============================================================== set-m-atoms 7 THY C1' set-n-atoms 7 THY H1' Calc: 12.973 Obs: 9.970 Error: 0.200 0.200 Delta: 3.003 ============================================================== set-m-atoms 7 THY C2' set-n-atoms 7 THY H2' Calc: 5.797 Obs: 5.240 Error: 0.200 0.200 Delta: 0.557 ============================================================== set-m-atoms 7 THY C3' set-n-atoms 7 THY H3' Calc: 6.302 Obs: 7.630 Error: 0.200 0.200 Delta: -1.328 ============================================================== set-m-atoms 7 THY C4' set-n-atoms 7 THY H4' Calc: 4.581 Obs: 7.020 Error: 0.200 0.200 Delta: -2.439 ============================================================== set-m-atoms 7 THY C5' set-n-atoms 7 THY H5'' Calc: 16.596 Obs: 17.220 Error: 0.200 0.200 Delta: -0.624 ============================================================== set-m-atoms 8 THY C1' set-n-atoms 8 THY H1' Calc: 8.223 Obs: 10.310 Error: 0.200 0.200 Delta: -2.087 ============================================================== set-m-atoms 8 THY C2' set-n-atoms 8 THY H2' Calc: 8.643 Obs: 8.650 Error: 0.200 0.200 Delta: -0.007 ============================================================== set-m-atoms 8 THY C3' set-n-atoms 8 THY H3' Calc: 12.540 Obs: 15.480 Error: 0.200 0.200 Delta: -2.940 ============================================================== set-m-atoms 8 THY C4' set-n-atoms 8 THY H4' Calc: 5.367 Obs: 7.050 Error: 0.200 0.200 Delta: -1.683 ============================================================== set-m-atoms 9 CYT C1' set-n-atoms 9 CYT H1' Calc: 13.524 Obs: 8.160 Error: 0.200 0.200 Delta: 5.364 ============================================================== set-m-atoms 9 CYT C2' set-n-atoms 9 CYT H2' Calc: 6.828 Obs: 3.380 Error: 0.200 0.200 Delta: 3.448 ============================================================== set-m-atoms 9 CYT C3' set-n-atoms 9 CYT H3' Calc: 16.466 Obs: 17.760 Error: 0.200 0.200 Delta: -1.294 ============================================================== set-m-atoms 9 CYT C4' set-n-atoms 9 CYT H4' Calc: 8.756 Obs: 7.630 Error: 0.200 0.200 Delta: 1.126 ============================================================== set-m-atoms 9 CYT C5' set-n-atoms 9 CYT H5'' Calc: 17.835 Obs: 15.590 Error: 0.200 0.200 Delta: 2.245 ============================================================== set-m-atoms 10 GUA C1' set-n-atoms 10 GUA H1' Calc: 16.338 Obs: 15.350 Error: 0.200 0.200 Delta: 0.988 ============================================================== set-m-atoms 10 GUA C2' set-n-atoms 10 GUA H2' Calc: 16.875 Obs: 15.150 Error: 0.200 0.200 Delta: 1.725 ============================================================== set-m-atoms 10 GUA C5' set-n-atoms 10 GUA H5'' Calc: 11.463 Obs: 9.920 Error: 0.200 0.200 Delta: 1.543 ============================================================== set-m-atoms 11 CYT C1' set-n-atoms 11 CYT H1' Calc: 19.578 Obs: 14.190 Error: 0.200 0.200 Delta: 5.388 ============================================================== set-m-atoms 11 CYT C2' set-n-atoms 11 CYT H2' Calc: 12.350 Obs: 12.740 Error: 0.200 0.200 Delta: -0.390 ============================================================== set-m-atoms 12 GUA C1' set-n-atoms 12 GUA H1' Calc: 13.294 Obs: 11.020 Error: 0.200 0.200 Delta: 2.274 ============================================================== set-m-atoms 12 GUA C2' set-n-atoms 12 GUA H2' Calc: 11.388 Obs: 11.720 Error: 0.200 0.200 Delta: -0.332 ============================================================== set-m-atoms 12 GUA C3' set-n-atoms 12 GUA H3' Calc: 1.480 Obs: 3.390 Error: 0.200 0.200 Delta: -1.910 ============================================================== set-m-atoms 12 GUA C4' set-n-atoms 12 GUA H4' Calc: 15.766 Obs: 13.790 Error: 0.200 0.200 Delta: 1.976 ============================================================== set-m-atoms 12 GUA C5' set-n-atoms 12 GUA H5'' Calc: 8.699 Obs: 7.710 Error: 0.200 0.200 Delta: 0.989 ============================================================== set-m-atoms 13 CYT C1' set-n-atoms 13 CYT H1' Calc: 7.991 Obs: 2.010 Error: 0.200 0.200 Delta: 5.981 ============================================================== set-m-atoms 13 CYT C2' set-n-atoms 13 CYT H2' Calc: 1.236 Obs: 5.250 Error: 0.200 0.200 Delta: -4.014 ============================================================== set-m-atoms 13 CYT C3' set-n-atoms 13 CYT H3' Calc: -15.593 Obs: -5.990 Error: 0.200 0.200 Delta: -9.603 ============================================================== set-m-atoms 13 CYT C4' set-n-atoms 13 CYT H4' Calc: 3.915 Obs: 3.410 Error: 0.200 0.200 Delta: 0.505 ============================================================== set-m-atoms 13 CYT C5' set-n-atoms 13 CYT H5'' Calc: 4.984 Obs: 1.710 Error: 0.200 0.200 Delta: 3.274 ============================================================== set-m-atoms 14 GUA C2' set-n-atoms 14 GUA H2' Calc: 9.255 Obs: 10.830 Error: 0.200 0.200 Delta: -1.575 ============================================================== set-m-atoms 14 GUA C5' set-n-atoms 14 GUA H5'' Calc: 14.537 Obs: 15.030 Error: 0.200 0.200 Delta: -0.493 ============================================================== set-m-atoms 15 CYT C1' set-n-atoms 15 CYT H1' Calc: 2.665 Obs: 0.480 Error: 0.200 0.200 Delta: 2.185 ============================================================== set-m-atoms 16 GUA C1' set-n-atoms 16 GUA H1' Calc: 13.056 Obs: 13.610 Error: 0.200 0.200 Delta: -0.554 ============================================================== set-m-atoms 16 GUA C2' set-n-atoms 16 GUA H2' Calc: 7.174 Obs: 9.980 Error: 0.200 0.200 Delta: -2.806 ============================================================== set-m-atoms 16 GUA C3' set-n-atoms 16 GUA H3' Calc: 17.930 Obs: 18.650 Error: 0.200 0.200 Delta: -0.720 ============================================================== set-m-atoms 16 GUA C4' set-n-atoms 16 GUA H4' Calc: -6.159 Obs: -4.770 Error: 0.200 0.200 Delta: -1.389 ============================================================== set-m-atoms 16 GUA C5' set-n-atoms 16 GUA H5'' Calc: 18.571 Obs: 18.060 Error: 0.200 0.200 Delta: 0.511 ============================================================== set-m-atoms 17 ADE C1' set-n-atoms 17 ADE H1' Calc: 20.849 Obs: 18.580 Error: 0.200 0.200 Delta: 2.269 ============================================================== set-m-atoms 17 ADE C2' set-n-atoms 17 ADE H2' Calc: 11.546 Obs: 12.070 Error: 0.200 0.200 Delta: -0.524 ============================================================== set-m-atoms 17 ADE C3' set-n-atoms 17 ADE H3' Calc: 17.540 Obs: 15.870 Error: 0.200 0.200 Delta: 1.670 ============================================================== set-m-atoms 17 ADE C4' set-n-atoms 17 ADE H4' Calc: -4.898 Obs: -4.400 Error: 0.200 0.200 Delta: -0.498 ============================================================== set-m-atoms 17 ADE C5' set-n-atoms 17 ADE H5'' Calc: 9.583 Obs: 9.090 Error: 0.200 0.200 Delta: 0.493 ============================================================== set-m-atoms 18 ADE C1' set-n-atoms 18 ADE H1' Calc: 20.332 Obs: 16.150 Error: 0.200 0.200 Delta: 4.182 ============================================================== set-m-atoms 18 ADE C2' set-n-atoms 18 ADE H2' Calc: 17.489 Obs: 16.240 Error: 0.200 0.200 Delta: 1.249 ============================================================== set-m-atoms 18 ADE C3' set-n-atoms 18 ADE H3' Calc: 12.841 Obs: 12.840 Error: 0.200 0.200 Delta: 0.001 ============================================================== set-m-atoms 18 ADE C4' set-n-atoms 18 ADE H4' Calc: 3.698 Obs: 5.090 Error: 0.200 0.200 Delta: -1.392 ============================================================== set-m-atoms 18 ADE C5' set-n-atoms 18 ADE H5'' Calc: 8.515 Obs: 10.310 Error: 0.200 0.200 Delta: -1.795 ============================================================== set-m-atoms 19 THY C1' set-n-atoms 19 THY H1' Calc: 12.966 Obs: 9.970 Error: 0.200 0.200 Delta: 2.996 ============================================================== set-m-atoms 19 THY C2' set-n-atoms 19 THY H2' Calc: 5.768 Obs: 5.240 Error: 0.200 0.200 Delta: 0.528 ============================================================== set-m-atoms 19 THY C3' set-n-atoms 19 THY H3' Calc: 6.308 Obs: 7.630 Error: 0.200 0.200 Delta: -1.322 ============================================================== set-m-atoms 19 THY C4' set-n-atoms 19 THY H4' Calc: 4.593 Obs: 7.020 Error: 0.200 0.200 Delta: -2.427 ============================================================== set-m-atoms 19 THY C5' set-n-atoms 19 THY H5'' Calc: 16.591 Obs: 17.220 Error: 0.200 0.200 Delta: -0.629 ============================================================== set-m-atoms 20 THY C1' set-n-atoms 20 THY H1' Calc: 8.217 Obs: 10.310 Error: 0.200 0.200 Delta: -2.093 ============================================================== set-m-atoms 20 THY C2' set-n-atoms 20 THY H2' Calc: 8.629 Obs: 8.650 Error: 0.200 0.200 Delta: -0.021 ============================================================== set-m-atoms 20 THY C3' set-n-atoms 20 THY H3' Calc: 12.526 Obs: 15.480 Error: 0.200 0.200 Delta: -2.954 ============================================================== set-m-atoms 20 THY C4' set-n-atoms 20 THY H4' Calc: 5.360 Obs: 7.050 Error: 0.200 0.200 Delta: -1.690 ============================================================== set-m-atoms 21 CYT C1' set-n-atoms 21 CYT H1' Calc: 13.521 Obs: 8.160 Error: 0.200 0.200 Delta: 5.361 ============================================================== set-m-atoms 21 CYT C2' set-n-atoms 21 CYT H2' Calc: 6.820 Obs: 3.380 Error: 0.200 0.200 Delta: 3.440 ============================================================== set-m-atoms 21 CYT C3' set-n-atoms 21 CYT H3' Calc: 16.458 Obs: 17.760 Error: 0.200 0.200 Delta: -1.302 ============================================================== set-m-atoms 21 CYT C4' set-n-atoms 21 CYT H4' Calc: 8.759 Obs: 7.630 Error: 0.200 0.200 Delta: 1.129 ============================================================== set-m-atoms 21 CYT C5' set-n-atoms 21 CYT H5'' Calc: 17.832 Obs: 15.590 Error: 0.200 0.200 Delta: 2.242 ============================================================== set-m-atoms 22 GUA C1' set-n-atoms 22 GUA H1' Calc: 16.324 Obs: 15.350 Error: 0.200 0.200 Delta: 0.974 ============================================================== set-m-atoms 22 GUA C2' set-n-atoms 22 GUA H2' Calc: 16.880 Obs: 15.150 Error: 0.200 0.200 Delta: 1.730 ============================================================== set-m-atoms 22 GUA C5' set-n-atoms 22 GUA H5'' Calc: 11.473 Obs: 9.920 Error: 0.200 0.200 Delta: 1.553 ============================================================== set-m-atoms 23 CYT C1' set-n-atoms 23 CYT H1' Calc: 19.572 Obs: 14.190 Error: 0.200 0.200 Delta: 5.382 ============================================================== set-m-atoms 23 CYT C2' set-n-atoms 23 CYT H2' Calc: 12.360 Obs: 12.740 Error: 0.200 0.200 Delta: -0.380 ============================================================== set-m-atoms 24 GUA C1' set-n-atoms 24 GUA H1' Calc: 13.283 Obs: 11.020 Error: 0.200 0.200 Delta: 2.263 ============================================================== set-m-atoms 24 GUA C2' set-n-atoms 24 GUA H2' Calc: 11.396 Obs: 11.720 Error: 0.200 0.200 Delta: -0.324 ============================================================== set-m-atoms 24 GUA C3' set-n-atoms 24 GUA H3' Calc: 1.438 Obs: 3.390 Error: 0.200 0.200 Delta: -1.952 ============================================================== set-m-atoms 24 GUA C4' set-n-atoms 24 GUA H4' Calc: 15.719 Obs: 13.790 Error: 0.200 0.200 Delta: 1.929 ============================================================== set-m-atoms 24 GUA C5' set-n-atoms 24 GUA H5'' Calc: 8.681 Obs: 7.710 Error: 0.200 0.200 Delta: 0.971 X-PLOR> evaluate ($rms_JCH=$result) EVALUATE: symbol $RMS_JCH set to 2.68184 (real) X-PLOR> evaluate ($R_JCH=$result*100/20.0) EVALUATE: symbol $R_JCH set to 13.4092 (real) X-PLOR> dipo print threshold=0.0 class JCHB end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: X-PLOR> evaluate ($R_JCHB=$result*100/20.0) EVALUATE: symbol $R_JCHB set to 0.000000E+00 (real) X-PLOR> evaluate ($rms_JCHB=$result) EVALUATE: symbol $RMS_JCHB set to 0.000000E+00 (real) X-PLOR> dipo print threshold=0.0 class JCMT end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: X-PLOR> evaluate ($R_JCMT=$result*100/20.0) EVALUATE: symbol $R_JCMT set to 0.000000E+00 (real) X-PLOR> evaluate ($rms_JCMT=$result) EVALUATE: symbol $RMS_JCMT set to 0.000000E+00 (real) X-PLOR> dipo print threshold=0.0 class JADR end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: X-PLOR> evaluate ($R_JADR=$result*100/20.0) EVALUATE: symbol $R_JADR set to 0.000000E+00 (real) X-PLOR> evaluate ($rms_JADR=$result) EVALUATE: symbol $RMS_JADR set to 0.000000E+00 (real) X-PLOR> dipo print threshold=0.0 class JADB end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: X-PLOR> evaluate ($R_JADB=$result*100/20.0) EVALUATE: symbol $R_JADB set to 0.000000E+00 (real) X-PLOR> evaluate ($rms_JADB=$result) EVALUATE: symbol $RMS_JADB set to 0.000000E+00 (real) X-PLOR> dipo print threshold=0.0 class JCNB end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: X-PLOR> evaluate ($R_JCNB=$result*100/9.85) EVALUATE: symbol $R_JCNB set to 0.000000E+00 (real) X-PLOR> evaluate ($rms_JCNB=$result) EVALUATE: symbol $RMS_JCNB set to 0.000000E+00 (real) X-PLOR> dipo print threshold=0.0 class HABS end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: class HABS ============================================================== set-m-atoms 2 GUA H1' set-n-atoms 3 CYT H5' Calc: 6.307 Obs: 7.000 Error: 0.500 3.000 Delta: -0.193 ============================================================== set-m-atoms 14 GUA H1' set-n-atoms 15 CYT H5' Calc: 6.303 Obs: 7.000 Error: 0.500 3.000 Delta: -0.197 ============================================================== set-m-atoms 6 ADE H1' set-n-atoms 7 THY H5' Calc: 5.026 Obs: 7.000 Error: 0.500 3.000 Delta: -1.474 ============================================================== set-m-atoms 18 ADE H1' set-n-atoms 19 THY H5' Calc: 5.037 Obs: 7.000 Error: 0.500 3.000 Delta: -1.463 ============================================================== set-m-atoms 7 THY H1' set-n-atoms 8 THY H5' Calc: 4.445 Obs: 7.000 Error: 0.500 3.000 Delta: -2.055 ============================================================== set-m-atoms 19 THY H1' set-n-atoms 20 THY H5' Calc: 4.459 Obs: 7.000 Error: 0.500 3.000 Delta: -2.041 ============================================================== set-m-atoms 1 CYT H1' set-n-atoms 2 GUA H5' Calc: 1.954 Obs: 5.000 Error: 2.000 2.000 Delta: -1.046 ============================================================== set-m-atoms 13 CYT H1' set-n-atoms 14 GUA H5' Calc: 1.953 Obs: 5.000 Error: 2.000 2.000 Delta: -1.047 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 4 GUA H5' Calc: 2.115 Obs: 5.000 Error: 2.000 2.000 Delta: -0.885 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 16 GUA H5' Calc: 2.117 Obs: 5.000 Error: 2.000 2.000 Delta: -0.883 ============================================================== set-m-atoms 4 GUA H1' set-n-atoms 5 ADE H5' Calc: 3.201 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H1' set-n-atoms 17 ADE H5' Calc: 3.213 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 5 ADE H1' set-n-atoms 6 ADE H5' Calc: 2.579 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 17 ADE H1' set-n-atoms 18 ADE H5' Calc: 2.574 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 8 THY H1' set-n-atoms 9 CYT H5' Calc: 1.571 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 20 THY H1' set-n-atoms 21 CYT H5' Calc: 1.572 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H1' set-n-atoms 11 CYT H5' Calc: -0.544 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 22 GUA H1' set-n-atoms 23 CYT H5' Calc: -0.543 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 11 CYT H1' set-n-atoms 12 GUA H5' Calc: -0.179 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H1' set-n-atoms 24 GUA H5' Calc: -0.176 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 3 CYT H4' Calc: 2.312 Obs: 6.000 Error: 0.500 4.000 Delta: -3.188 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 15 CYT H4' Calc: 2.310 Obs: 6.000 Error: 0.500 4.000 Delta: -3.190 ============================================================== set-m-atoms 12 GUA H1' set-n-atoms 12 GUA H4' Calc: 1.915 Obs: 5.000 Error: 2.000 2.000 Delta: -1.085 ============================================================== set-m-atoms 24 GUA H1' set-n-atoms 24 GUA H4' Calc: 1.915 Obs: 5.000 Error: 2.000 2.000 Delta: -1.085 ============================================================== set-m-atoms 11 CYT H1' set-n-atoms 11 CYT H4' Calc: 1.787 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H1' set-n-atoms 23 CYT H4' Calc: 1.787 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 1 CYT H1' set-n-atoms 1 CYT H4' Calc: 1.498 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 13 CYT H1' set-n-atoms 13 CYT H4' Calc: 1.501 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 2 GUA H1' set-n-atoms 2 GUA H4' Calc: 0.730 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 14 GUA H1' set-n-atoms 14 GUA H4' Calc: 0.732 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 4 GUA H1' set-n-atoms 4 GUA H4' Calc: -0.039 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H1' set-n-atoms 16 GUA H4' Calc: -0.038 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 5 ADE H1' set-n-atoms 5 ADE H4' Calc: -0.293 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 17 ADE H1' set-n-atoms 17 ADE H4' Calc: -0.290 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 8 THY H1' set-n-atoms 8 THY H4' Calc: -0.022 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 20 THY H1' set-n-atoms 20 THY H4' Calc: -0.023 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H1' set-n-atoms 10 GUA H4' Calc: 1.126 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 22 GUA H1' set-n-atoms 22 GUA H4' Calc: 1.127 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H8 set-n-atoms 7 THY H51 7 THY H52 7 THY H53 Calc: -7.148 Obs: 6.000 Error: 0.500 3.000 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H8 set-n-atoms 19 THY H51 19 THY H52 19 THY H53 Calc: -7.158 Obs: 6.000 Error: 0.500 3.000 Delta: 0.000 ============================================================== set-m-atoms 7 THY H6 set-n-atoms 7 THY H51 7 THY H52 7 THY H53 Calc: 12.225 Obs: 5.000 Error: 0.500 4.000 Delta: 3.225 ============================================================== set-m-atoms 19 THY H6 set-n-atoms 19 THY H51 19 THY H52 19 THY H53 Calc: 12.221 Obs: 5.000 Error: 0.500 4.000 Delta: 3.221 ============================================================== set-m-atoms 7 THY H6 set-n-atoms 8 THY H51 8 THY H52 8 THY H53 Calc: -7.314 Obs: 6.000 Error: 0.500 3.000 Delta: 0.000 ============================================================== set-m-atoms 19 THY H6 set-n-atoms 20 THY H51 20 THY H52 20 THY H53 Calc: -7.305 Obs: 6.000 Error: 0.500 3.000 Delta: 0.000 ============================================================== set-m-atoms 8 THY H6 set-n-atoms 8 THY H51 8 THY H52 8 THY H53 Calc: 7.061 Obs: 4.000 Error: 0.500 5.000 Delta: 0.000 ============================================================== set-m-atoms 20 THY H6 set-n-atoms 20 THY H51 20 THY H52 20 THY H53 Calc: 7.074 Obs: 4.000 Error: 0.500 5.000 Delta: 0.000 ============================================================== set-m-atoms 11 CYT H2' set-n-atoms 12 GUA H8 Calc: -2.555 Obs: 5.000 Error: 0.500 9.000 Delta: -1.945 ============================================================== set-m-atoms 23 CYT H2' set-n-atoms 24 GUA H8 Calc: -2.555 Obs: 5.000 Error: 0.500 9.000 Delta: -1.945 ============================================================== set-m-atoms 11 CYT H2'' set-n-atoms 12 GUA H8 Calc: -5.586 Obs: 5.500 Error: 2.500 2.500 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H2'' set-n-atoms 24 GUA H8 Calc: -5.593 Obs: 5.500 Error: 2.500 2.500 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H2' set-n-atoms 6 ADE H8 Calc: 4.937 Obs: 6.000 Error: 0.500 3.000 Delta: -0.563 ============================================================== set-m-atoms 18 ADE H2' set-n-atoms 18 ADE H8 Calc: 4.931 Obs: 6.000 Error: 0.500 3.000 Delta: -0.569 ============================================================== set-m-atoms 4 GUA H2'' set-n-atoms 5 ADE H8 Calc: -1.908 Obs: 5.000 Error: 3.000 3.000 Delta: -0.092 ============================================================== set-m-atoms 16 GUA H2'' set-n-atoms 17 ADE H8 Calc: -1.888 Obs: 5.000 Error: 3.000 3.000 Delta: -0.112 ============================================================== set-m-atoms 1 CYT H2' set-n-atoms 2 GUA H8 Calc: 1.644 Obs: 7.500 Error: 2.500 2.500 Delta: -3.356 ============================================================== set-m-atoms 13 CYT H2' set-n-atoms 14 GUA H8 Calc: 1.646 Obs: 7.500 Error: 2.500 2.500 Delta: -3.354 ============================================================== set-m-atoms 4 GUA H2' set-n-atoms 4 GUA H8 Calc: 5.772 Obs: 8.000 Error: 0.500 3.000 Delta: -1.728 ============================================================== set-m-atoms 16 GUA H2' set-n-atoms 16 GUA H8 Calc: 5.803 Obs: 8.000 Error: 0.500 3.000 Delta: -1.697 ============================================================== set-m-atoms 4 GUA H2'' set-n-atoms 4 GUA H8 Calc: 0.735 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H2'' set-n-atoms 16 GUA H8 Calc: 0.736 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 3 CYT H2'' set-n-atoms 4 GUA H8 Calc: -10.096 Obs: 6.000 Error: 0.500 3.000 Delta: 1.096 ============================================================== set-m-atoms 15 CYT H2'' set-n-atoms 16 GUA H8 Calc: -10.083 Obs: 6.000 Error: 0.500 3.000 Delta: 1.083 ============================================================== set-m-atoms 3 CYT H2' set-n-atoms 4 GUA H8 Calc: -0.763 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 15 CYT H2' set-n-atoms 16 GUA H8 Calc: -0.759 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 1 CYT H2' set-n-atoms 1 CYT H6 Calc: 2.105 Obs: 5.000 Error: 0.500 4.000 Delta: -2.395 ============================================================== set-m-atoms 13 CYT H2' set-n-atoms 13 CYT H6 Calc: 2.105 Obs: 5.000 Error: 0.500 4.000 Delta: -2.395 ============================================================== set-m-atoms 1 CYT H2'' set-n-atoms 1 CYT H6 Calc: 1.503 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 13 CYT H2'' set-n-atoms 13 CYT H6 Calc: 1.503 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 8 THY H2' set-n-atoms 8 THY H6 Calc: 3.369 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 20 THY H2' set-n-atoms 20 THY H6 Calc: 3.363 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 7 THY H2' set-n-atoms 8 THY H6 Calc: -2.070 Obs: 5.000 Error: 2.000 2.000 Delta: -0.930 ============================================================== set-m-atoms 19 THY H2' set-n-atoms 20 THY H6 Calc: -2.069 Obs: 5.000 Error: 2.000 2.000 Delta: -0.931 ============================================================== set-m-atoms 11 CYT H2' set-n-atoms 11 CYT H6 Calc: -2.795 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H2' set-n-atoms 23 CYT H6 Calc: -2.781 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 11 CYT H2'' set-n-atoms 11 CYT H6 Calc: 0.683 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H2'' set-n-atoms 23 CYT H6 Calc: 0.685 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H2' set-n-atoms 11 CYT H6 Calc: -0.120 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 22 GUA H2' set-n-atoms 23 CYT H6 Calc: -0.119 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H2'' set-n-atoms 11 CYT H6 Calc: 0.458 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 22 GUA H2'' set-n-atoms 23 CYT H6 Calc: 0.466 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 3 CYT H2' set-n-atoms 3 CYT H6 Calc: 3.312 Obs: 7.000 Error: 3.000 3.000 Delta: -0.688 ============================================================== set-m-atoms 15 CYT H2' set-n-atoms 15 CYT H6 Calc: 3.326 Obs: 7.000 Error: 3.000 3.000 Delta: -0.674 ============================================================== set-m-atoms 3 CYT H2'' set-n-atoms 3 CYT H6 Calc: 1.070 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 15 CYT H2'' set-n-atoms 15 CYT H6 Calc: 1.073 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 2 GUA H2' set-n-atoms 3 CYT H6 Calc: 0.630 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 14 GUA H2' set-n-atoms 15 CYT H6 Calc: 0.633 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 2 GUA H2'' set-n-atoms 3 CYT H6 Calc: 1.500 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 14 GUA H2'' set-n-atoms 15 CYT H6 Calc: 1.503 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H2'' set-n-atoms 7 THY H6 Calc: -6.380 Obs: 7.000 Error: 0.500 4.000 Delta: -0.120 ============================================================== set-m-atoms 18 ADE H2'' set-n-atoms 19 THY H6 Calc: -6.374 Obs: 7.000 Error: 0.500 4.000 Delta: -0.126 ============================================================== set-m-atoms 7 THY H2'' set-n-atoms 7 THY H6 Calc: 1.229 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 19 THY H2'' set-n-atoms 19 THY H6 Calc: 1.230 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H2' set-n-atoms 7 THY H6 Calc: -0.233 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H2' set-n-atoms 19 THY H6 Calc: -0.231 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 7 THY H2' set-n-atoms 7 THY H6 Calc: 2.901 Obs: 4.500 Error: 1.500 1.500 Delta: -0.099 ============================================================== set-m-atoms 19 THY H2' set-n-atoms 19 THY H6 Calc: 2.891 Obs: 4.500 Error: 1.500 1.500 Delta: -0.109 ============================================================== set-m-atoms 4 GUA H1' set-n-atoms 5 ADE H8 Calc: -4.905 Obs: 6.000 Error: 0.500 3.000 Delta: -0.595 ============================================================== set-m-atoms 16 GUA H1' set-n-atoms 17 ADE H8 Calc: -4.906 Obs: 6.000 Error: 0.500 3.000 Delta: -0.594 ============================================================== set-m-atoms 6 ADE H1' set-n-atoms 6 ADE H8 Calc: 1.865 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H1' set-n-atoms 18 ADE H8 Calc: 1.865 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 12 GUA H1' set-n-atoms 12 GUA H8 Calc: 1.484 Obs: 6.000 Error: 2.000 2.000 Delta: -2.516 ============================================================== set-m-atoms 24 GUA H1' set-n-atoms 24 GUA H8 Calc: 1.480 Obs: 6.000 Error: 2.000 2.000 Delta: -2.520 ============================================================== set-m-atoms 2 GUA H8 set-n-atoms 3 CYT H5 Calc: -0.723 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 14 GUA H8 set-n-atoms 15 CYT H5 Calc: -0.718 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H8 set-n-atoms 11 CYT H5 Calc: -1.649 Obs: 6.000 Error: 2.000 2.000 Delta: -2.351 ============================================================== set-m-atoms 22 GUA H8 set-n-atoms 23 CYT H5 Calc: -1.652 Obs: 6.000 Error: 2.000 2.000 Delta: -2.348 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 4 GUA H8 Calc: -1.802 Obs: 6.000 Error: 2.000 2.000 Delta: -2.198 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 16 GUA H8 Calc: -1.804 Obs: 6.000 Error: 2.000 2.000 Delta: -2.196 ============================================================== set-m-atoms 11 CYT H1' set-n-atoms 12 GUA H8 Calc: -1.511 Obs: 6.000 Error: 2.000 2.000 Delta: -2.489 ============================================================== set-m-atoms 23 CYT H1' set-n-atoms 24 GUA H8 Calc: -1.511 Obs: 6.000 Error: 2.000 2.000 Delta: -2.489 ============================================================== set-m-atoms 1 CYT H1' set-n-atoms 2 GUA H8 Calc: -1.786 Obs: 6.000 Error: 2.000 2.000 Delta: -2.214 ============================================================== set-m-atoms 13 CYT H1' set-n-atoms 14 GUA H8 Calc: -1.784 Obs: 6.000 Error: 2.000 2.000 Delta: -2.216 ============================================================== set-m-atoms 4 GUA H1' set-n-atoms 4 GUA H8 Calc: 0.852 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H1' set-n-atoms 16 GUA H8 Calc: 0.850 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 4 GUA H8 Calc: -1.802 Obs: 6.000 Error: 2.000 2.000 Delta: -2.198 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 16 GUA H8 Calc: -1.804 Obs: 6.000 Error: 2.000 2.000 Delta: -2.196 ============================================================== set-m-atoms 8 THY H1' set-n-atoms 8 THY H6 Calc: 0.996 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 20 THY H1' set-n-atoms 20 THY H6 Calc: 0.997 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 7 THY H1' set-n-atoms 8 THY H6 Calc: -2.047 Obs: 4.500 Error: 1.500 1.500 Delta: -0.953 ============================================================== set-m-atoms 19 THY H1' set-n-atoms 20 THY H6 Calc: -2.055 Obs: 4.500 Error: 1.500 1.500 Delta: -0.945 ============================================================== set-m-atoms 2 GUA H1' set-n-atoms 3 CYT H6 Calc: -3.978 Obs: 6.000 Error: 2.000 2.000 Delta: -0.022 ============================================================== set-m-atoms 14 GUA H1' set-n-atoms 15 CYT H6 Calc: -3.975 Obs: 6.000 Error: 2.000 2.000 Delta: -0.025 ============================================================== set-m-atoms 6 ADE H1' set-n-atoms 7 THY H6 Calc: -3.946 Obs: 7.500 Error: 2.500 2.500 Delta: -1.054 ============================================================== set-m-atoms 18 ADE H1' set-n-atoms 19 THY H6 Calc: -3.955 Obs: 7.500 Error: 2.500 2.500 Delta: -1.045 ============================================================== set-m-atoms 7 THY H1' set-n-atoms 7 THY H6 Calc: 1.499 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 19 THY H1' set-n-atoms 19 THY H6 Calc: 1.500 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 X-PLOR> evaluate ($rms_HABS=$result) EVALUATE: symbol $RMS_HABS set to 1.20549 (real) X-PLOR> dipo print threshold=0.0 class HSIG end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: class HSIG ============================================================== set-m-atoms 1 CYT H2' set-n-atoms 1 CYT H3' Calc: 3.855 Obs: 0.000 Error: 0.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 13 CYT H2' set-n-atoms 13 CYT H3' Calc: 3.847 Obs: 0.000 Error: 0.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 3 CYT H2' set-n-atoms 3 CYT H3' Calc: 6.885 Obs: 0.000 Error: 0.000 5.000 Delta: 1.885 ============================================================== set-m-atoms 15 CYT H2' set-n-atoms 15 CYT H3' Calc: 6.881 Obs: 0.000 Error: 0.000 5.000 Delta: 1.881 ============================================================== set-m-atoms 5 ADE H2' set-n-atoms 5 ADE H3' Calc: 1.313 Obs: -6.000 Error: 5.000 5.000 Delta: 2.313 ============================================================== set-m-atoms 17 ADE H2' set-n-atoms 17 ADE H3' Calc: 1.309 Obs: -6.000 Error: 5.000 5.000 Delta: 2.309 ============================================================== set-m-atoms 6 ADE H2' set-n-atoms 6 ADE H3' Calc: 1.038 Obs: -6.000 Error: 5.000 5.000 Delta: 2.038 ============================================================== set-m-atoms 18 ADE H2' set-n-atoms 18 ADE H3' Calc: 1.038 Obs: -6.000 Error: 5.000 5.000 Delta: 2.038 ============================================================== set-m-atoms 7 THY H2' set-n-atoms 7 THY H3' Calc: 2.733 Obs: 0.000 Error: 0.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 19 THY H2' set-n-atoms 19 THY H3' Calc: 2.727 Obs: 0.000 Error: 0.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 8 THY H2' set-n-atoms 8 THY H3' Calc: 5.271 Obs: 0.000 Error: 0.000 5.000 Delta: 0.271 ============================================================== set-m-atoms 20 THY H2' set-n-atoms 20 THY H3' Calc: 5.281 Obs: 0.000 Error: 0.000 5.000 Delta: 0.281 ============================================================== set-m-atoms 11 CYT H2' set-n-atoms 11 CYT H3' Calc: 4.023 Obs: 0.000 Error: 0.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H2' set-n-atoms 23 CYT H3' Calc: 4.027 Obs: 0.000 Error: 0.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 12 GUA H2' set-n-atoms 12 GUA H3' Calc: 6.184 Obs: 0.000 Error: 0.000 5.000 Delta: 1.184 ============================================================== set-m-atoms 24 GUA H2' set-n-atoms 24 GUA H3' Calc: 6.198 Obs: 0.000 Error: 0.000 5.000 Delta: 1.198 ============================================================== set-m-atoms 1 CYT H2'' set-n-atoms 1 CYT H3' Calc: 2.376 Obs: -3.000 Error: 4.000 4.000 Delta: 1.376 ============================================================== set-m-atoms 13 CYT H2'' set-n-atoms 13 CYT H3' Calc: 2.377 Obs: -3.000 Error: 4.000 4.000 Delta: 1.377 ============================================================== set-m-atoms 3 CYT H2'' set-n-atoms 3 CYT H3' Calc: 3.010 Obs: -2.300 Error: 3.000 3.000 Delta: 2.310 ============================================================== set-m-atoms 15 CYT H2'' set-n-atoms 15 CYT H3' Calc: 3.010 Obs: -2.300 Error: 3.000 3.000 Delta: 2.310 ============================================================== set-m-atoms 5 ADE H2'' set-n-atoms 5 ADE H3' Calc: 1.496 Obs: -1.500 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 17 ADE H2'' set-n-atoms 17 ADE H3' Calc: 1.505 Obs: -1.500 Error: 3.000 3.000 Delta: 0.005 ============================================================== set-m-atoms 6 ADE H2'' set-n-atoms 6 ADE H3' Calc: -0.560 Obs: -1.500 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H2'' set-n-atoms 18 ADE H3' Calc: -0.562 Obs: -1.500 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 7 THY H2'' set-n-atoms 7 THY H3' Calc: 0.471 Obs: -2.200 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 19 THY H2'' set-n-atoms 19 THY H3' Calc: 0.473 Obs: -2.200 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 8 THY H2'' set-n-atoms 8 THY H3' Calc: 0.045 Obs: -1.600 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 20 THY H2'' set-n-atoms 20 THY H3' Calc: 0.047 Obs: -1.600 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 12 GUA H2'' set-n-atoms 12 GUA H3' Calc: 2.080 Obs: -3.600 Error: 4.000 4.000 Delta: 1.680 ============================================================== set-m-atoms 24 GUA H2'' set-n-atoms 24 GUA H3' Calc: 2.082 Obs: -3.600 Error: 4.000 4.000 Delta: 1.682 ============================================================== set-m-atoms 1 CYT H1' set-n-atoms 1 CYT H2' Calc: -3.873 Obs: -8.000 Error: 4.000 4.000 Delta: 0.127 ============================================================== set-m-atoms 1 CYT H1' set-n-atoms 1 CYT H2'' Calc: -12.604 Obs: -10.000 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 13 CYT H1' set-n-atoms 13 CYT H2' Calc: -3.871 Obs: -8.000 Error: 4.000 4.000 Delta: 0.129 ============================================================== set-m-atoms 13 CYT H1' set-n-atoms 13 CYT H2'' Calc: -12.598 Obs: -10.000 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 2 GUA H1' set-n-atoms 2 GUA H2' Calc: -0.842 Obs: -4.000 Error: 3.000 3.000 Delta: 0.158 ============================================================== set-m-atoms 2 GUA H1' set-n-atoms 2 GUA H2'' Calc: -9.614 Obs: -12.000 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 14 GUA H1' set-n-atoms 14 GUA H2' Calc: -0.847 Obs: -4.000 Error: 3.000 3.000 Delta: 0.153 ============================================================== set-m-atoms 14 GUA H1' set-n-atoms 14 GUA H2'' Calc: -9.620 Obs: -12.000 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 3 CYT H2' Calc: -3.175 Obs: -9.000 Error: 5.000 5.000 Delta: 0.825 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 3 CYT H2'' Calc: -8.662 Obs: -12.000 Error: 3.000 3.000 Delta: 0.338 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 15 CYT H2' Calc: -3.183 Obs: -9.000 Error: 5.000 5.000 Delta: 0.817 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 15 CYT H2'' Calc: -8.663 Obs: -12.000 Error: 3.000 3.000 Delta: 0.337 ============================================================== set-m-atoms 4 GUA H1' set-n-atoms 4 GUA H2' Calc: 1.922 Obs: 2.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 4 GUA H1' set-n-atoms 4 GUA H2'' Calc: -2.141 Obs: -5.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H1' set-n-atoms 16 GUA H2' Calc: 1.918 Obs: 2.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H1' set-n-atoms 16 GUA H2'' Calc: -2.163 Obs: -5.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 5 ADE H1' set-n-atoms 5 ADE H2' Calc: 2.234 Obs: 5.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 5 ADE H1' set-n-atoms 5 ADE H2'' Calc: -3.868 Obs: -6.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 17 ADE H1' set-n-atoms 17 ADE H2' Calc: 2.229 Obs: 5.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 17 ADE H1' set-n-atoms 17 ADE H2'' Calc: -3.874 Obs: -6.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H1' set-n-atoms 6 ADE H2' Calc: 2.148 Obs: 1.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H1' set-n-atoms 6 ADE H2'' Calc: -4.039 Obs: -6.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H1' set-n-atoms 18 ADE H2' Calc: 2.154 Obs: 1.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H1' set-n-atoms 18 ADE H2'' Calc: -4.031 Obs: -6.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 7 THY H1' set-n-atoms 7 THY H2' Calc: -0.452 Obs: -1.500 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 7 THY H1' set-n-atoms 7 THY H2'' Calc: -6.276 Obs: -11.000 Error: 3.000 3.000 Delta: 1.724 ============================================================== set-m-atoms 19 THY H1' set-n-atoms 19 THY H2' Calc: -0.454 Obs: -1.500 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 19 THY H1' set-n-atoms 19 THY H2'' Calc: -6.289 Obs: -11.000 Error: 3.000 3.000 Delta: 1.711 ============================================================== set-m-atoms 8 THY H1' set-n-atoms 8 THY H2' Calc: 1.238 Obs: 2.500 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 8 THY H1' set-n-atoms 8 THY H2'' Calc: -2.812 Obs: -6.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 20 THY H1' set-n-atoms 20 THY H2' Calc: 1.237 Obs: 2.500 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 20 THY H1' set-n-atoms 20 THY H2'' Calc: -2.820 Obs: -6.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H1' set-n-atoms 10 GUA H2' Calc: 3.381 Obs: 5.000 Error: 7.000 7.000 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H1' set-n-atoms 10 GUA H2'' Calc: -3.655 Obs: -5.500 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 22 GUA H1' set-n-atoms 22 GUA H2' Calc: 3.381 Obs: 5.000 Error: 7.000 7.000 Delta: 0.000 ============================================================== set-m-atoms 22 GUA H1' set-n-atoms 22 GUA H2'' Calc: -3.656 Obs: -5.500 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 11 CYT H1' set-n-atoms 11 CYT H2' Calc: -0.844 Obs: 0.600 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 11 CYT H1' set-n-atoms 11 CYT H2'' Calc: -12.369 Obs: -16.000 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H1' set-n-atoms 23 CYT H2' Calc: -0.849 Obs: 0.600 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H1' set-n-atoms 23 CYT H2'' Calc: -12.377 Obs: -16.000 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 12 GUA H1' set-n-atoms 12 GUA H2' Calc: -1.484 Obs: -1.000 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 12 GUA H1' set-n-atoms 12 GUA H2'' Calc: -12.371 Obs: -16.000 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 24 GUA H1' set-n-atoms 24 GUA H2' Calc: -1.484 Obs: -1.000 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 24 GUA H1' set-n-atoms 24 GUA H2'' Calc: -12.365 Obs: -16.000 Error: 4.000 4.000 Delta: 0.000 X-PLOR> evaluate ($rms_HSIG=$result) EVALUATE: symbol $RMS_HSIG set to 0.875528 (real) X-PLOR> X-PLOR> X-PLOR>! make sure dipo flag works too X-PLOR> flags exclude * include bond angl impr dipo end X-PLOR> X-PLOR> X-PLOR> X-PLOR>dynamics internal Internal Dynamics> itype=powell Internal Dynamics> nstep=20000 Internal Dynamics> maxcalls=20000 Internal Dynamics> nprint=1 Internal Dynamics> etol=1e-7 Internal Dynamics> gtol=0.01 Internal Dynamics> depred=0.001 Internal Dynamics>end AT_Build::buildNode: cycle link found between atoms 26 CYT 1 C3' and 6 CYT 1 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 59 GUA 2 C3' and 36 GUA 2 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 89 CYT 3 C3' and 69 CYT 3 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 122 GUA 4 C3' and 99 GUA 4 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 154 ADE 5 C3' and 132 ADE 5 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 186 ADE 6 C3' and 164 ADE 6 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 218 THY 7 C3' and 196 THY 7 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 250 THY 8 C3' and 228 THY 8 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 280 CYT 9 C3' and 260 CYT 9 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 313 GUA 10 C3' and 290 GUA 10 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 343 CYT 11 C3' and 323 CYT 11 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 376 GUA 12 C3' and 353 GUA 12 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 405 CYT 13 C3' and 385 CYT 13 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 438 GUA 14 C3' and 415 GUA 14 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 468 CYT 15 C3' and 448 CYT 15 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 501 GUA 16 C3' and 478 GUA 16 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 533 ADE 17 C3' and 511 ADE 17 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 565 ADE 18 C3' and 543 ADE 18 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 597 THY 19 C3' and 575 THY 19 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 629 THY 20 C3' and 607 THY 20 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 659 CYT 21 C3' and 639 CYT 21 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 692 GUA 22 C3' and 669 GUA 22 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 722 CYT 23 C3' and 702 CYT 23 C4' removing bond. AT_Build::buildNode: cycle link found between atoms 755 GUA 24 C3' and 732 GUA 24 C4' removing bond. -- POWELL ------ step= 0 --- stepsize= 0.020455 --- energy evals= 2 -- | Etotal =181.357 grad(E)=4.904 E(BOND)=6.090 E(ANGL)=160.096 | | E(IMPR)=5.597 E(DIPO)=9.575 | ------------------------------------------------------------------------------- -- POWELL ------ step= 1 --- stepsize= 0.020455 --- energy evals= 5 -- | Etotal =181.275 grad(E)=4.909 E(BOND)=6.086 E(ANGL)=160.008 | | E(IMPR)=5.597 E(DIPO)=9.585 | ------------------------------------------------------------------------------- -- POWELL ------ step= 2 --- stepsize= 0.020455 --- energy evals= 3 -- | Etotal =181.187 grad(E)=4.927 E(BOND)=6.066 E(ANGL)=159.893 | | E(IMPR)=5.596 E(DIPO)=9.632 | ------------------------------------------------------------------------------- Powell::step: irregular exit: Line search abandoned: gradient may be incorrect -- POWELL ------ step= 3 --- stepsize= 0.020455 --- energy evals= 7 -- | Etotal =181.119 grad(E)=4.925 E(BOND)=6.067 E(ANGL)=159.884 | | E(IMPR)=5.596 E(DIPO)=9.572 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR> X-PLOR>dipo print threshold=2.0 all end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: class JCH ============================================================== set-m-atoms 1 CYT C1' set-n-atoms 1 CYT H1' Calc: 7.914 Obs: 2.010 Error: 0.200 0.200 Delta: 5.904 ============================================================== set-m-atoms 1 CYT C2' set-n-atoms 1 CYT H2' Calc: 1.006 Obs: 5.250 Error: 0.200 0.200 Delta: -4.244 ============================================================== set-m-atoms 1 CYT C3' set-n-atoms 1 CYT H3' Calc: -15.868 Obs: -5.990 Error: 0.200 0.200 Delta: -9.878 ============================================================== set-m-atoms 1 CYT C5' set-n-atoms 1 CYT H5'' Calc: 5.005 Obs: 1.710 Error: 0.200 0.200 Delta: 3.295 ============================================================== set-m-atoms 3 CYT C1' set-n-atoms 3 CYT H1' Calc: 2.801 Obs: 0.480 Error: 0.200 0.200 Delta: 2.321 ============================================================== set-m-atoms 4 GUA C2' set-n-atoms 4 GUA H2' Calc: 7.339 Obs: 9.980 Error: 0.200 0.200 Delta: -2.641 ============================================================== set-m-atoms 5 ADE C1' set-n-atoms 5 ADE H1' Calc: 20.861 Obs: 18.580 Error: 0.200 0.200 Delta: 2.281 ============================================================== set-m-atoms 6 ADE C1' set-n-atoms 6 ADE H1' Calc: 20.091 Obs: 16.150 Error: 0.200 0.200 Delta: 3.941 ============================================================== set-m-atoms 7 THY C1' set-n-atoms 7 THY H1' Calc: 12.874 Obs: 9.970 Error: 0.200 0.200 Delta: 2.904 ============================================================== set-m-atoms 7 THY C4' set-n-atoms 7 THY H4' Calc: 4.972 Obs: 7.020 Error: 0.200 0.200 Delta: -2.048 ============================================================== set-m-atoms 8 THY C1' set-n-atoms 8 THY H1' Calc: 8.217 Obs: 10.310 Error: 0.200 0.200 Delta: -2.093 ============================================================== set-m-atoms 8 THY C3' set-n-atoms 8 THY H3' Calc: 12.663 Obs: 15.480 Error: 0.200 0.200 Delta: -2.817 ============================================================== set-m-atoms 9 CYT C1' set-n-atoms 9 CYT H1' Calc: 13.729 Obs: 8.160 Error: 0.200 0.200 Delta: 5.569 ============================================================== set-m-atoms 9 CYT C2' set-n-atoms 9 CYT H2' Calc: 6.863 Obs: 3.380 Error: 0.200 0.200 Delta: 3.483 ============================================================== set-m-atoms 11 CYT C1' set-n-atoms 11 CYT H1' Calc: 19.348 Obs: 14.190 Error: 0.200 0.200 Delta: 5.158 ============================================================== set-m-atoms 12 GUA C3' set-n-atoms 12 GUA H3' Calc: 1.110 Obs: 3.390 Error: 0.200 0.200 Delta: -2.280 ============================================================== set-m-atoms 13 CYT C1' set-n-atoms 13 CYT H1' Calc: 7.862 Obs: 2.010 Error: 0.200 0.200 Delta: 5.852 ============================================================== set-m-atoms 13 CYT C2' set-n-atoms 13 CYT H2' Calc: 1.052 Obs: 5.250 Error: 0.200 0.200 Delta: -4.198 ============================================================== set-m-atoms 13 CYT C3' set-n-atoms 13 CYT H3' Calc: -15.869 Obs: -5.990 Error: 0.200 0.200 Delta: -9.879 ============================================================== set-m-atoms 13 CYT C5' set-n-atoms 13 CYT H5'' Calc: 5.002 Obs: 1.710 Error: 0.200 0.200 Delta: 3.292 ============================================================== set-m-atoms 15 CYT C1' set-n-atoms 15 CYT H1' Calc: 2.794 Obs: 0.480 Error: 0.200 0.200 Delta: 2.314 ============================================================== set-m-atoms 16 GUA C2' set-n-atoms 16 GUA H2' Calc: 7.370 Obs: 9.980 Error: 0.200 0.200 Delta: -2.610 ============================================================== set-m-atoms 17 ADE C1' set-n-atoms 17 ADE H1' Calc: 20.860 Obs: 18.580 Error: 0.200 0.200 Delta: 2.280 ============================================================== set-m-atoms 18 ADE C1' set-n-atoms 18 ADE H1' Calc: 20.081 Obs: 16.150 Error: 0.200 0.200 Delta: 3.931 ============================================================== set-m-atoms 19 THY C1' set-n-atoms 19 THY H1' Calc: 12.871 Obs: 9.970 Error: 0.200 0.200 Delta: 2.901 ============================================================== set-m-atoms 19 THY C4' set-n-atoms 19 THY H4' Calc: 4.993 Obs: 7.020 Error: 0.200 0.200 Delta: -2.027 ============================================================== set-m-atoms 20 THY C1' set-n-atoms 20 THY H1' Calc: 8.210 Obs: 10.310 Error: 0.200 0.200 Delta: -2.100 ============================================================== set-m-atoms 20 THY C3' set-n-atoms 20 THY H3' Calc: 12.647 Obs: 15.480 Error: 0.200 0.200 Delta: -2.833 ============================================================== set-m-atoms 21 CYT C1' set-n-atoms 21 CYT H1' Calc: 13.725 Obs: 8.160 Error: 0.200 0.200 Delta: 5.565 ============================================================== set-m-atoms 21 CYT C2' set-n-atoms 21 CYT H2' Calc: 6.854 Obs: 3.380 Error: 0.200 0.200 Delta: 3.474 ============================================================== set-m-atoms 23 CYT C1' set-n-atoms 23 CYT H1' Calc: 19.345 Obs: 14.190 Error: 0.200 0.200 Delta: 5.155 ============================================================== set-m-atoms 24 GUA C3' set-n-atoms 24 GUA H3' Calc: 1.076 Obs: 3.390 Error: 0.200 0.200 Delta: -2.314 class HABS ============================================================== set-m-atoms 7 THY H1' set-n-atoms 8 THY H5' Calc: 4.384 Obs: 7.000 Error: 0.500 3.000 Delta: -2.116 ============================================================== set-m-atoms 19 THY H1' set-n-atoms 20 THY H5' Calc: 4.399 Obs: 7.000 Error: 0.500 3.000 Delta: -2.101 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 3 CYT H4' Calc: 2.245 Obs: 6.000 Error: 0.500 4.000 Delta: -3.255 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 15 CYT H4' Calc: 2.242 Obs: 6.000 Error: 0.500 4.000 Delta: -3.258 ============================================================== set-m-atoms 7 THY H6 set-n-atoms 7 THY H51 7 THY H52 7 THY H53 Calc: 12.282 Obs: 5.000 Error: 0.500 4.000 Delta: 3.282 ============================================================== set-m-atoms 19 THY H6 set-n-atoms 19 THY H51 19 THY H52 19 THY H53 Calc: 12.281 Obs: 5.000 Error: 0.500 4.000 Delta: 3.281 ============================================================== set-m-atoms 1 CYT H2' set-n-atoms 2 GUA H8 Calc: 1.721 Obs: 7.500 Error: 2.500 2.500 Delta: -3.279 ============================================================== set-m-atoms 13 CYT H2' set-n-atoms 14 GUA H8 Calc: 1.722 Obs: 7.500 Error: 2.500 2.500 Delta: -3.278 ============================================================== set-m-atoms 1 CYT H2' set-n-atoms 1 CYT H6 Calc: 2.159 Obs: 5.000 Error: 0.500 4.000 Delta: -2.341 ============================================================== set-m-atoms 13 CYT H2' set-n-atoms 13 CYT H6 Calc: 2.161 Obs: 5.000 Error: 0.500 4.000 Delta: -2.339 ============================================================== set-m-atoms 12 GUA H1' set-n-atoms 12 GUA H8 Calc: 1.459 Obs: 6.000 Error: 2.000 2.000 Delta: -2.541 ============================================================== set-m-atoms 24 GUA H1' set-n-atoms 24 GUA H8 Calc: 1.456 Obs: 6.000 Error: 2.000 2.000 Delta: -2.544 ============================================================== set-m-atoms 10 GUA H8 set-n-atoms 11 CYT H5 Calc: -1.637 Obs: 6.000 Error: 2.000 2.000 Delta: -2.363 ============================================================== set-m-atoms 22 GUA H8 set-n-atoms 23 CYT H5 Calc: -1.640 Obs: 6.000 Error: 2.000 2.000 Delta: -2.360 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 4 GUA H8 Calc: -1.764 Obs: 6.000 Error: 2.000 2.000 Delta: -2.236 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 16 GUA H8 Calc: -1.766 Obs: 6.000 Error: 2.000 2.000 Delta: -2.234 ============================================================== set-m-atoms 11 CYT H1' set-n-atoms 12 GUA H8 Calc: -1.508 Obs: 6.000 Error: 2.000 2.000 Delta: -2.492 ============================================================== set-m-atoms 23 CYT H1' set-n-atoms 24 GUA H8 Calc: -1.507 Obs: 6.000 Error: 2.000 2.000 Delta: -2.493 ============================================================== set-m-atoms 1 CYT H1' set-n-atoms 2 GUA H8 Calc: -1.795 Obs: 6.000 Error: 2.000 2.000 Delta: -2.205 ============================================================== set-m-atoms 13 CYT H1' set-n-atoms 14 GUA H8 Calc: -1.793 Obs: 6.000 Error: 2.000 2.000 Delta: -2.207 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 4 GUA H8 Calc: -1.764 Obs: 6.000 Error: 2.000 2.000 Delta: -2.236 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 16 GUA H8 Calc: -1.766 Obs: 6.000 Error: 2.000 2.000 Delta: -2.234 class HSIG ============================================================== set-m-atoms 5 ADE H2' set-n-atoms 5 ADE H3' Calc: 1.198 Obs: -6.000 Error: 5.000 5.000 Delta: 2.198 ============================================================== set-m-atoms 17 ADE H2' set-n-atoms 17 ADE H3' Calc: 1.192 Obs: -6.000 Error: 5.000 5.000 Delta: 2.192 ============================================================== set-m-atoms 6 ADE H2' set-n-atoms 6 ADE H3' Calc: 1.074 Obs: -6.000 Error: 5.000 5.000 Delta: 2.074 ============================================================== set-m-atoms 18 ADE H2' set-n-atoms 18 ADE H3' Calc: 1.074 Obs: -6.000 Error: 5.000 5.000 Delta: 2.074 ============================================================== set-m-atoms 3 CYT H2'' set-n-atoms 3 CYT H3' Calc: 2.988 Obs: -2.300 Error: 3.000 3.000 Delta: 2.288 ============================================================== set-m-atoms 15 CYT H2'' set-n-atoms 15 CYT H3' Calc: 2.987 Obs: -2.300 Error: 3.000 3.000 Delta: 2.287 X-PLOR> evaluate ($rms_dipo=$result) EVALUATE: symbol $RMS_DIPO set to 1.76332 (real) X-PLOR> dipo print threshold=0.0 class JCH end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: class JCH ============================================================== set-m-atoms 1 CYT C1' set-n-atoms 1 CYT H1' Calc: 7.914 Obs: 2.010 Error: 0.200 0.200 Delta: 5.904 ============================================================== set-m-atoms 1 CYT C2' set-n-atoms 1 CYT H2' Calc: 1.006 Obs: 5.250 Error: 0.200 0.200 Delta: -4.244 ============================================================== set-m-atoms 1 CYT C3' set-n-atoms 1 CYT H3' Calc: -15.868 Obs: -5.990 Error: 0.200 0.200 Delta: -9.878 ============================================================== set-m-atoms 1 CYT C4' set-n-atoms 1 CYT H4' Calc: 3.942 Obs: 3.410 Error: 0.200 0.200 Delta: 0.532 ============================================================== set-m-atoms 1 CYT C5' set-n-atoms 1 CYT H5'' Calc: 5.005 Obs: 1.710 Error: 0.200 0.200 Delta: 3.295 ============================================================== set-m-atoms 2 GUA C2' set-n-atoms 2 GUA H2' Calc: 9.060 Obs: 10.830 Error: 0.200 0.200 Delta: -1.770 ============================================================== set-m-atoms 2 GUA C5' set-n-atoms 2 GUA H5'' Calc: 14.520 Obs: 15.030 Error: 0.200 0.200 Delta: -0.510 ============================================================== set-m-atoms 3 CYT C1' set-n-atoms 3 CYT H1' Calc: 2.801 Obs: 0.480 Error: 0.200 0.200 Delta: 2.321 ============================================================== set-m-atoms 4 GUA C1' set-n-atoms 4 GUA H1' Calc: 12.995 Obs: 13.610 Error: 0.200 0.200 Delta: -0.615 ============================================================== set-m-atoms 4 GUA C2' set-n-atoms 4 GUA H2' Calc: 7.339 Obs: 9.980 Error: 0.200 0.200 Delta: -2.641 ============================================================== set-m-atoms 4 GUA C3' set-n-atoms 4 GUA H3' Calc: 18.304 Obs: 18.650 Error: 0.200 0.200 Delta: -0.346 ============================================================== set-m-atoms 4 GUA C4' set-n-atoms 4 GUA H4' Calc: -5.980 Obs: -4.770 Error: 0.200 0.200 Delta: -1.210 ============================================================== set-m-atoms 4 GUA C5' set-n-atoms 4 GUA H5'' Calc: 18.263 Obs: 18.060 Error: 0.200 0.200 Delta: 0.203 ============================================================== set-m-atoms 5 ADE C1' set-n-atoms 5 ADE H1' Calc: 20.861 Obs: 18.580 Error: 0.200 0.200 Delta: 2.281 ============================================================== set-m-atoms 5 ADE C2' set-n-atoms 5 ADE H2' Calc: 11.989 Obs: 12.070 Error: 0.200 0.200 Delta: -0.081 ============================================================== set-m-atoms 5 ADE C3' set-n-atoms 5 ADE H3' Calc: 17.822 Obs: 15.870 Error: 0.200 0.200 Delta: 1.952 ============================================================== set-m-atoms 5 ADE C4' set-n-atoms 5 ADE H4' Calc: -4.427 Obs: -4.400 Error: 0.200 0.200 Delta: -0.027 ============================================================== set-m-atoms 5 ADE C5' set-n-atoms 5 ADE H5'' Calc: 9.287 Obs: 9.090 Error: 0.200 0.200 Delta: 0.197 ============================================================== set-m-atoms 6 ADE C1' set-n-atoms 6 ADE H1' Calc: 20.091 Obs: 16.150 Error: 0.200 0.200 Delta: 3.941 ============================================================== set-m-atoms 6 ADE C2' set-n-atoms 6 ADE H2' Calc: 17.774 Obs: 16.240 Error: 0.200 0.200 Delta: 1.534 ============================================================== set-m-atoms 6 ADE C3' set-n-atoms 6 ADE H3' Calc: 12.828 Obs: 12.840 Error: 0.200 0.200 Delta: -0.012 ============================================================== set-m-atoms 6 ADE C4' set-n-atoms 6 ADE H4' Calc: 4.356 Obs: 5.090 Error: 0.200 0.200 Delta: -0.734 ============================================================== set-m-atoms 6 ADE C5' set-n-atoms 6 ADE H5'' Calc: 8.525 Obs: 10.310 Error: 0.200 0.200 Delta: -1.785 ============================================================== set-m-atoms 7 THY C1' set-n-atoms 7 THY H1' Calc: 12.874 Obs: 9.970 Error: 0.200 0.200 Delta: 2.904 ============================================================== set-m-atoms 7 THY C2' set-n-atoms 7 THY H2' Calc: 6.020 Obs: 5.240 Error: 0.200 0.200 Delta: 0.780 ============================================================== set-m-atoms 7 THY C3' set-n-atoms 7 THY H3' Calc: 6.349 Obs: 7.630 Error: 0.200 0.200 Delta: -1.281 ============================================================== set-m-atoms 7 THY C4' set-n-atoms 7 THY H4' Calc: 4.972 Obs: 7.020 Error: 0.200 0.200 Delta: -2.048 ============================================================== set-m-atoms 7 THY C5' set-n-atoms 7 THY H5'' Calc: 16.837 Obs: 17.220 Error: 0.200 0.200 Delta: -0.383 ============================================================== set-m-atoms 8 THY C1' set-n-atoms 8 THY H1' Calc: 8.217 Obs: 10.310 Error: 0.200 0.200 Delta: -2.093 ============================================================== set-m-atoms 8 THY C2' set-n-atoms 8 THY H2' Calc: 8.638 Obs: 8.650 Error: 0.200 0.200 Delta: -0.012 ============================================================== set-m-atoms 8 THY C3' set-n-atoms 8 THY H3' Calc: 12.663 Obs: 15.480 Error: 0.200 0.200 Delta: -2.817 ============================================================== set-m-atoms 8 THY C4' set-n-atoms 8 THY H4' Calc: 5.460 Obs: 7.050 Error: 0.200 0.200 Delta: -1.590 ============================================================== set-m-atoms 9 CYT C1' set-n-atoms 9 CYT H1' Calc: 13.729 Obs: 8.160 Error: 0.200 0.200 Delta: 5.569 ============================================================== set-m-atoms 9 CYT C2' set-n-atoms 9 CYT H2' Calc: 6.863 Obs: 3.380 Error: 0.200 0.200 Delta: 3.483 ============================================================== set-m-atoms 9 CYT C3' set-n-atoms 9 CYT H3' Calc: 16.547 Obs: 17.760 Error: 0.200 0.200 Delta: -1.213 ============================================================== set-m-atoms 9 CYT C4' set-n-atoms 9 CYT H4' Calc: 8.793 Obs: 7.630 Error: 0.200 0.200 Delta: 1.163 ============================================================== set-m-atoms 9 CYT C5' set-n-atoms 9 CYT H5'' Calc: 17.578 Obs: 15.590 Error: 0.200 0.200 Delta: 1.988 ============================================================== set-m-atoms 10 GUA C1' set-n-atoms 10 GUA H1' Calc: 16.634 Obs: 15.350 Error: 0.200 0.200 Delta: 1.284 ============================================================== set-m-atoms 10 GUA C2' set-n-atoms 10 GUA H2' Calc: 17.065 Obs: 15.150 Error: 0.200 0.200 Delta: 1.915 ============================================================== set-m-atoms 10 GUA C5' set-n-atoms 10 GUA H5'' Calc: 11.177 Obs: 9.920 Error: 0.200 0.200 Delta: 1.257 ============================================================== set-m-atoms 11 CYT C1' set-n-atoms 11 CYT H1' Calc: 19.348 Obs: 14.190 Error: 0.200 0.200 Delta: 5.158 ============================================================== set-m-atoms 11 CYT C2' set-n-atoms 11 CYT H2' Calc: 12.224 Obs: 12.740 Error: 0.200 0.200 Delta: -0.516 ============================================================== set-m-atoms 12 GUA C1' set-n-atoms 12 GUA H1' Calc: 13.000 Obs: 11.020 Error: 0.200 0.200 Delta: 1.980 ============================================================== set-m-atoms 12 GUA C2' set-n-atoms 12 GUA H2' Calc: 11.000 Obs: 11.720 Error: 0.200 0.200 Delta: -0.720 ============================================================== set-m-atoms 12 GUA C3' set-n-atoms 12 GUA H3' Calc: 1.110 Obs: 3.390 Error: 0.200 0.200 Delta: -2.280 ============================================================== set-m-atoms 12 GUA C4' set-n-atoms 12 GUA H4' Calc: 15.515 Obs: 13.790 Error: 0.200 0.200 Delta: 1.725 ============================================================== set-m-atoms 12 GUA C5' set-n-atoms 12 GUA H5'' Calc: 8.998 Obs: 7.710 Error: 0.200 0.200 Delta: 1.288 ============================================================== set-m-atoms 13 CYT C1' set-n-atoms 13 CYT H1' Calc: 7.862 Obs: 2.010 Error: 0.200 0.200 Delta: 5.852 ============================================================== set-m-atoms 13 CYT C2' set-n-atoms 13 CYT H2' Calc: 1.052 Obs: 5.250 Error: 0.200 0.200 Delta: -4.198 ============================================================== set-m-atoms 13 CYT C3' set-n-atoms 13 CYT H3' Calc: -15.869 Obs: -5.990 Error: 0.200 0.200 Delta: -9.879 ============================================================== set-m-atoms 13 CYT C4' set-n-atoms 13 CYT H4' Calc: 3.916 Obs: 3.410 Error: 0.200 0.200 Delta: 0.506 ============================================================== set-m-atoms 13 CYT C5' set-n-atoms 13 CYT H5'' Calc: 5.002 Obs: 1.710 Error: 0.200 0.200 Delta: 3.292 ============================================================== set-m-atoms 14 GUA C2' set-n-atoms 14 GUA H2' Calc: 9.037 Obs: 10.830 Error: 0.200 0.200 Delta: -1.793 ============================================================== set-m-atoms 14 GUA C5' set-n-atoms 14 GUA H5'' Calc: 14.523 Obs: 15.030 Error: 0.200 0.200 Delta: -0.507 ============================================================== set-m-atoms 15 CYT C1' set-n-atoms 15 CYT H1' Calc: 2.794 Obs: 0.480 Error: 0.200 0.200 Delta: 2.314 ============================================================== set-m-atoms 16 GUA C1' set-n-atoms 16 GUA H1' Calc: 12.983 Obs: 13.610 Error: 0.200 0.200 Delta: -0.627 ============================================================== set-m-atoms 16 GUA C2' set-n-atoms 16 GUA H2' Calc: 7.370 Obs: 9.980 Error: 0.200 0.200 Delta: -2.610 ============================================================== set-m-atoms 16 GUA C3' set-n-atoms 16 GUA H3' Calc: 18.285 Obs: 18.650 Error: 0.200 0.200 Delta: -0.365 ============================================================== set-m-atoms 16 GUA C4' set-n-atoms 16 GUA H4' Calc: -6.025 Obs: -4.770 Error: 0.200 0.200 Delta: -1.255 ============================================================== set-m-atoms 16 GUA C5' set-n-atoms 16 GUA H5'' Calc: 18.278 Obs: 18.060 Error: 0.200 0.200 Delta: 0.218 ============================================================== set-m-atoms 17 ADE C1' set-n-atoms 17 ADE H1' Calc: 20.860 Obs: 18.580 Error: 0.200 0.200 Delta: 2.280 ============================================================== set-m-atoms 17 ADE C2' set-n-atoms 17 ADE H2' Calc: 11.974 Obs: 12.070 Error: 0.200 0.200 Delta: -0.096 ============================================================== set-m-atoms 17 ADE C3' set-n-atoms 17 ADE H3' Calc: 17.824 Obs: 15.870 Error: 0.200 0.200 Delta: 1.954 ============================================================== set-m-atoms 17 ADE C4' set-n-atoms 17 ADE H4' Calc: -4.386 Obs: -4.400 Error: 0.200 0.200 Delta: 0.014 ============================================================== set-m-atoms 17 ADE C5' set-n-atoms 17 ADE H5'' Calc: 9.309 Obs: 9.090 Error: 0.200 0.200 Delta: 0.219 ============================================================== set-m-atoms 18 ADE C1' set-n-atoms 18 ADE H1' Calc: 20.081 Obs: 16.150 Error: 0.200 0.200 Delta: 3.931 ============================================================== set-m-atoms 18 ADE C2' set-n-atoms 18 ADE H2' Calc: 17.773 Obs: 16.240 Error: 0.200 0.200 Delta: 1.533 ============================================================== set-m-atoms 18 ADE C3' set-n-atoms 18 ADE H3' Calc: 12.840 Obs: 12.840 Error: 0.200 0.200 Delta: 0.000 ============================================================== set-m-atoms 18 ADE C4' set-n-atoms 18 ADE H4' Calc: 4.365 Obs: 5.090 Error: 0.200 0.200 Delta: -0.725 ============================================================== set-m-atoms 18 ADE C5' set-n-atoms 18 ADE H5'' Calc: 8.518 Obs: 10.310 Error: 0.200 0.200 Delta: -1.792 ============================================================== set-m-atoms 19 THY C1' set-n-atoms 19 THY H1' Calc: 12.871 Obs: 9.970 Error: 0.200 0.200 Delta: 2.901 ============================================================== set-m-atoms 19 THY C2' set-n-atoms 19 THY H2' Calc: 6.001 Obs: 5.240 Error: 0.200 0.200 Delta: 0.761 ============================================================== set-m-atoms 19 THY C3' set-n-atoms 19 THY H3' Calc: 6.354 Obs: 7.630 Error: 0.200 0.200 Delta: -1.276 ============================================================== set-m-atoms 19 THY C4' set-n-atoms 19 THY H4' Calc: 4.993 Obs: 7.020 Error: 0.200 0.200 Delta: -2.027 ============================================================== set-m-atoms 19 THY C5' set-n-atoms 19 THY H5'' Calc: 16.831 Obs: 17.220 Error: 0.200 0.200 Delta: -0.389 ============================================================== set-m-atoms 20 THY C1' set-n-atoms 20 THY H1' Calc: 8.210 Obs: 10.310 Error: 0.200 0.200 Delta: -2.100 ============================================================== set-m-atoms 20 THY C2' set-n-atoms 20 THY H2' Calc: 8.626 Obs: 8.650 Error: 0.200 0.200 Delta: -0.024 ============================================================== set-m-atoms 20 THY C3' set-n-atoms 20 THY H3' Calc: 12.647 Obs: 15.480 Error: 0.200 0.200 Delta: -2.833 ============================================================== set-m-atoms 20 THY C4' set-n-atoms 20 THY H4' Calc: 5.455 Obs: 7.050 Error: 0.200 0.200 Delta: -1.595 ============================================================== set-m-atoms 21 CYT C1' set-n-atoms 21 CYT H1' Calc: 13.725 Obs: 8.160 Error: 0.200 0.200 Delta: 5.565 ============================================================== set-m-atoms 21 CYT C2' set-n-atoms 21 CYT H2' Calc: 6.854 Obs: 3.380 Error: 0.200 0.200 Delta: 3.474 ============================================================== set-m-atoms 21 CYT C3' set-n-atoms 21 CYT H3' Calc: 16.538 Obs: 17.760 Error: 0.200 0.200 Delta: -1.222 ============================================================== set-m-atoms 21 CYT C4' set-n-atoms 21 CYT H4' Calc: 8.795 Obs: 7.630 Error: 0.200 0.200 Delta: 1.165 ============================================================== set-m-atoms 21 CYT C5' set-n-atoms 21 CYT H5'' Calc: 17.576 Obs: 15.590 Error: 0.200 0.200 Delta: 1.986 ============================================================== set-m-atoms 22 GUA C1' set-n-atoms 22 GUA H1' Calc: 16.616 Obs: 15.350 Error: 0.200 0.200 Delta: 1.266 ============================================================== set-m-atoms 22 GUA C2' set-n-atoms 22 GUA H2' Calc: 17.068 Obs: 15.150 Error: 0.200 0.200 Delta: 1.918 ============================================================== set-m-atoms 22 GUA C5' set-n-atoms 22 GUA H5'' Calc: 11.190 Obs: 9.920 Error: 0.200 0.200 Delta: 1.270 ============================================================== set-m-atoms 23 CYT C1' set-n-atoms 23 CYT H1' Calc: 19.345 Obs: 14.190 Error: 0.200 0.200 Delta: 5.155 ============================================================== set-m-atoms 23 CYT C2' set-n-atoms 23 CYT H2' Calc: 12.238 Obs: 12.740 Error: 0.200 0.200 Delta: -0.502 ============================================================== set-m-atoms 24 GUA C1' set-n-atoms 24 GUA H1' Calc: 12.994 Obs: 11.020 Error: 0.200 0.200 Delta: 1.974 ============================================================== set-m-atoms 24 GUA C2' set-n-atoms 24 GUA H2' Calc: 11.020 Obs: 11.720 Error: 0.200 0.200 Delta: -0.700 ============================================================== set-m-atoms 24 GUA C3' set-n-atoms 24 GUA H3' Calc: 1.076 Obs: 3.390 Error: 0.200 0.200 Delta: -2.314 ============================================================== set-m-atoms 24 GUA C4' set-n-atoms 24 GUA H4' Calc: 15.476 Obs: 13.790 Error: 0.200 0.200 Delta: 1.686 ============================================================== set-m-atoms 24 GUA C5' set-n-atoms 24 GUA H5'' Calc: 8.976 Obs: 7.710 Error: 0.200 0.200 Delta: 1.266 X-PLOR> evaluate ($rms_JCH=$result) EVALUATE: symbol $RMS_JCH set to 2.67851 (real) X-PLOR> evaluate ($R_JCH=$result*100/20.0) EVALUATE: symbol $R_JCH set to 13.3926 (real) X-PLOR> dipo print threshold=0.0 class JCHB end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: X-PLOR> evaluate ($R_JCHB=$result*100/20.0) EVALUATE: symbol $R_JCHB set to 0.000000E+00 (real) X-PLOR> evaluate ($rms_JCHB=$result) EVALUATE: symbol $RMS_JCHB set to 0.000000E+00 (real) X-PLOR> dipo print threshold=0.0 class JCMT end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: X-PLOR> evaluate ($R_JCMT=$result*100/20.0) EVALUATE: symbol $R_JCMT set to 0.000000E+00 (real) X-PLOR> evaluate ($rms_JCMT=$result) EVALUATE: symbol $RMS_JCMT set to 0.000000E+00 (real) X-PLOR> dipo print threshold=0.0 class JADR end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: X-PLOR> evaluate ($R_JADR=$result*100/20.0) EVALUATE: symbol $R_JADR set to 0.000000E+00 (real) X-PLOR> evaluate ($rms_JADR=$result) EVALUATE: symbol $RMS_JADR set to 0.000000E+00 (real) X-PLOR> dipo print threshold=0.0 class JADB end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: X-PLOR> evaluate ($R_JADB=$result*100/20.0) EVALUATE: symbol $R_JADB set to 0.000000E+00 (real) X-PLOR> evaluate ($rms_JADB=$result) EVALUATE: symbol $RMS_JADB set to 0.000000E+00 (real) X-PLOR> dipo print threshold=0.0 class JCNB end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: X-PLOR> evaluate ($R_JCNB=$result*100/9.85) EVALUATE: symbol $R_JCNB set to 0.000000E+00 (real) X-PLOR> evaluate ($rms_JCNB=$result) EVALUATE: symbol $RMS_JCNB set to 0.000000E+00 (real) X-PLOR> dipo print threshold=0.0 class HABS end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: class HABS ============================================================== set-m-atoms 2 GUA H1' set-n-atoms 3 CYT H5' Calc: 6.349 Obs: 7.000 Error: 0.500 3.000 Delta: -0.151 ============================================================== set-m-atoms 14 GUA H1' set-n-atoms 15 CYT H5' Calc: 6.345 Obs: 7.000 Error: 0.500 3.000 Delta: -0.155 ============================================================== set-m-atoms 6 ADE H1' set-n-atoms 7 THY H5' Calc: 5.070 Obs: 7.000 Error: 0.500 3.000 Delta: -1.430 ============================================================== set-m-atoms 18 ADE H1' set-n-atoms 19 THY H5' Calc: 5.079 Obs: 7.000 Error: 0.500 3.000 Delta: -1.421 ============================================================== set-m-atoms 7 THY H1' set-n-atoms 8 THY H5' Calc: 4.384 Obs: 7.000 Error: 0.500 3.000 Delta: -2.116 ============================================================== set-m-atoms 19 THY H1' set-n-atoms 20 THY H5' Calc: 4.399 Obs: 7.000 Error: 0.500 3.000 Delta: -2.101 ============================================================== set-m-atoms 1 CYT H1' set-n-atoms 2 GUA H5' Calc: 2.006 Obs: 5.000 Error: 2.000 2.000 Delta: -0.994 ============================================================== set-m-atoms 13 CYT H1' set-n-atoms 14 GUA H5' Calc: 2.004 Obs: 5.000 Error: 2.000 2.000 Delta: -0.996 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 4 GUA H5' Calc: 2.122 Obs: 5.000 Error: 2.000 2.000 Delta: -0.878 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 16 GUA H5' Calc: 2.126 Obs: 5.000 Error: 2.000 2.000 Delta: -0.874 ============================================================== set-m-atoms 4 GUA H1' set-n-atoms 5 ADE H5' Calc: 3.209 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H1' set-n-atoms 17 ADE H5' Calc: 3.221 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 5 ADE H1' set-n-atoms 6 ADE H5' Calc: 2.606 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 17 ADE H1' set-n-atoms 18 ADE H5' Calc: 2.600 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 8 THY H1' set-n-atoms 9 CYT H5' Calc: 1.502 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 20 THY H1' set-n-atoms 21 CYT H5' Calc: 1.503 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H1' set-n-atoms 11 CYT H5' Calc: -0.525 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 22 GUA H1' set-n-atoms 23 CYT H5' Calc: -0.525 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 11 CYT H1' set-n-atoms 12 GUA H5' Calc: -0.143 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H1' set-n-atoms 24 GUA H5' Calc: -0.142 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 3 CYT H4' Calc: 2.245 Obs: 6.000 Error: 0.500 4.000 Delta: -3.255 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 15 CYT H4' Calc: 2.242 Obs: 6.000 Error: 0.500 4.000 Delta: -3.258 ============================================================== set-m-atoms 12 GUA H1' set-n-atoms 12 GUA H4' Calc: 1.939 Obs: 5.000 Error: 2.000 2.000 Delta: -1.061 ============================================================== set-m-atoms 24 GUA H1' set-n-atoms 24 GUA H4' Calc: 1.938 Obs: 5.000 Error: 2.000 2.000 Delta: -1.062 ============================================================== set-m-atoms 11 CYT H1' set-n-atoms 11 CYT H4' Calc: 1.782 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H1' set-n-atoms 23 CYT H4' Calc: 1.782 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 1 CYT H1' set-n-atoms 1 CYT H4' Calc: 1.502 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 13 CYT H1' set-n-atoms 13 CYT H4' Calc: 1.505 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 2 GUA H1' set-n-atoms 2 GUA H4' Calc: 0.715 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 14 GUA H1' set-n-atoms 14 GUA H4' Calc: 0.717 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 4 GUA H1' set-n-atoms 4 GUA H4' Calc: -0.128 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H1' set-n-atoms 16 GUA H4' Calc: -0.128 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 5 ADE H1' set-n-atoms 5 ADE H4' Calc: -0.374 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 17 ADE H1' set-n-atoms 17 ADE H4' Calc: -0.373 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 8 THY H1' set-n-atoms 8 THY H4' Calc: 0.044 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 20 THY H1' set-n-atoms 20 THY H4' Calc: 0.043 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H1' set-n-atoms 10 GUA H4' Calc: 1.135 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 22 GUA H1' set-n-atoms 22 GUA H4' Calc: 1.136 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H8 set-n-atoms 7 THY H51 7 THY H52 7 THY H53 Calc: -7.173 Obs: 6.000 Error: 0.500 3.000 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H8 set-n-atoms 19 THY H51 19 THY H52 19 THY H53 Calc: -7.184 Obs: 6.000 Error: 0.500 3.000 Delta: 0.000 ============================================================== set-m-atoms 7 THY H6 set-n-atoms 7 THY H51 7 THY H52 7 THY H53 Calc: 12.282 Obs: 5.000 Error: 0.500 4.000 Delta: 3.282 ============================================================== set-m-atoms 19 THY H6 set-n-atoms 19 THY H51 19 THY H52 19 THY H53 Calc: 12.281 Obs: 5.000 Error: 0.500 4.000 Delta: 3.281 ============================================================== set-m-atoms 7 THY H6 set-n-atoms 8 THY H51 8 THY H52 8 THY H53 Calc: -7.363 Obs: 6.000 Error: 0.500 3.000 Delta: 0.000 ============================================================== set-m-atoms 19 THY H6 set-n-atoms 20 THY H51 20 THY H52 20 THY H53 Calc: -7.355 Obs: 6.000 Error: 0.500 3.000 Delta: 0.000 ============================================================== set-m-atoms 8 THY H6 set-n-atoms 8 THY H51 8 THY H52 8 THY H53 Calc: 7.021 Obs: 4.000 Error: 0.500 5.000 Delta: 0.000 ============================================================== set-m-atoms 20 THY H6 set-n-atoms 20 THY H51 20 THY H52 20 THY H53 Calc: 7.035 Obs: 4.000 Error: 0.500 5.000 Delta: 0.000 ============================================================== set-m-atoms 11 CYT H2' set-n-atoms 12 GUA H8 Calc: -2.526 Obs: 5.000 Error: 0.500 9.000 Delta: -1.974 ============================================================== set-m-atoms 23 CYT H2' set-n-atoms 24 GUA H8 Calc: -2.529 Obs: 5.000 Error: 0.500 9.000 Delta: -1.971 ============================================================== set-m-atoms 11 CYT H2'' set-n-atoms 12 GUA H8 Calc: -5.569 Obs: 5.500 Error: 2.500 2.500 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H2'' set-n-atoms 24 GUA H8 Calc: -5.577 Obs: 5.500 Error: 2.500 2.500 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H2' set-n-atoms 6 ADE H8 Calc: 4.910 Obs: 6.000 Error: 0.500 3.000 Delta: -0.590 ============================================================== set-m-atoms 18 ADE H2' set-n-atoms 18 ADE H8 Calc: 4.901 Obs: 6.000 Error: 0.500 3.000 Delta: -0.599 ============================================================== set-m-atoms 4 GUA H2'' set-n-atoms 5 ADE H8 Calc: -2.435 Obs: 5.000 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H2'' set-n-atoms 17 ADE H8 Calc: -2.422 Obs: 5.000 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 1 CYT H2' set-n-atoms 2 GUA H8 Calc: 1.721 Obs: 7.500 Error: 2.500 2.500 Delta: -3.279 ============================================================== set-m-atoms 13 CYT H2' set-n-atoms 14 GUA H8 Calc: 1.722 Obs: 7.500 Error: 2.500 2.500 Delta: -3.278 ============================================================== set-m-atoms 4 GUA H2' set-n-atoms 4 GUA H8 Calc: 5.801 Obs: 8.000 Error: 0.500 3.000 Delta: -1.699 ============================================================== set-m-atoms 16 GUA H2' set-n-atoms 16 GUA H8 Calc: 5.834 Obs: 8.000 Error: 0.500 3.000 Delta: -1.666 ============================================================== set-m-atoms 4 GUA H2'' set-n-atoms 4 GUA H8 Calc: 0.732 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H2'' set-n-atoms 16 GUA H8 Calc: 0.733 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 3 CYT H2'' set-n-atoms 4 GUA H8 Calc: -10.072 Obs: 6.000 Error: 0.500 3.000 Delta: 1.072 ============================================================== set-m-atoms 15 CYT H2'' set-n-atoms 16 GUA H8 Calc: -10.061 Obs: 6.000 Error: 0.500 3.000 Delta: 1.061 ============================================================== set-m-atoms 3 CYT H2' set-n-atoms 4 GUA H8 Calc: -0.832 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 15 CYT H2' set-n-atoms 16 GUA H8 Calc: -0.828 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 1 CYT H2' set-n-atoms 1 CYT H6 Calc: 2.159 Obs: 5.000 Error: 0.500 4.000 Delta: -2.341 ============================================================== set-m-atoms 13 CYT H2' set-n-atoms 13 CYT H6 Calc: 2.161 Obs: 5.000 Error: 0.500 4.000 Delta: -2.339 ============================================================== set-m-atoms 1 CYT H2'' set-n-atoms 1 CYT H6 Calc: 1.511 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 13 CYT H2'' set-n-atoms 13 CYT H6 Calc: 1.510 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 8 THY H2' set-n-atoms 8 THY H6 Calc: 3.030 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 20 THY H2' set-n-atoms 20 THY H6 Calc: 3.023 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 7 THY H2' set-n-atoms 8 THY H6 Calc: -2.121 Obs: 5.000 Error: 2.000 2.000 Delta: -0.879 ============================================================== set-m-atoms 19 THY H2' set-n-atoms 20 THY H6 Calc: -2.120 Obs: 5.000 Error: 2.000 2.000 Delta: -0.880 ============================================================== set-m-atoms 11 CYT H2' set-n-atoms 11 CYT H6 Calc: -2.663 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H2' set-n-atoms 23 CYT H6 Calc: -2.650 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 11 CYT H2'' set-n-atoms 11 CYT H6 Calc: 0.711 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H2'' set-n-atoms 23 CYT H6 Calc: 0.714 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H2' set-n-atoms 11 CYT H6 Calc: -0.088 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 22 GUA H2' set-n-atoms 23 CYT H6 Calc: -0.088 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H2'' set-n-atoms 11 CYT H6 Calc: 0.501 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 22 GUA H2'' set-n-atoms 23 CYT H6 Calc: 0.507 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 3 CYT H2' set-n-atoms 3 CYT H6 Calc: 3.384 Obs: 7.000 Error: 3.000 3.000 Delta: -0.616 ============================================================== set-m-atoms 15 CYT H2' set-n-atoms 15 CYT H6 Calc: 3.401 Obs: 7.000 Error: 3.000 3.000 Delta: -0.599 ============================================================== set-m-atoms 3 CYT H2'' set-n-atoms 3 CYT H6 Calc: 1.073 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 15 CYT H2'' set-n-atoms 15 CYT H6 Calc: 1.077 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 2 GUA H2' set-n-atoms 3 CYT H6 Calc: 0.624 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 14 GUA H2' set-n-atoms 15 CYT H6 Calc: 0.627 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 2 GUA H2'' set-n-atoms 3 CYT H6 Calc: 1.377 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 14 GUA H2'' set-n-atoms 15 CYT H6 Calc: 1.377 Obs: 6.000 Error: 6.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H2'' set-n-atoms 7 THY H6 Calc: -6.562 Obs: 7.000 Error: 0.500 4.000 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H2'' set-n-atoms 19 THY H6 Calc: -6.559 Obs: 7.000 Error: 0.500 4.000 Delta: 0.000 ============================================================== set-m-atoms 7 THY H2'' set-n-atoms 7 THY H6 Calc: 1.190 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 19 THY H2'' set-n-atoms 19 THY H6 Calc: 1.190 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H2' set-n-atoms 7 THY H6 Calc: -0.300 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H2' set-n-atoms 19 THY H6 Calc: -0.298 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 7 THY H2' set-n-atoms 7 THY H6 Calc: 2.706 Obs: 4.500 Error: 1.500 1.500 Delta: -0.294 ============================================================== set-m-atoms 19 THY H2' set-n-atoms 19 THY H6 Calc: 2.693 Obs: 4.500 Error: 1.500 1.500 Delta: -0.307 ============================================================== set-m-atoms 4 GUA H1' set-n-atoms 5 ADE H8 Calc: -4.834 Obs: 6.000 Error: 0.500 3.000 Delta: -0.666 ============================================================== set-m-atoms 16 GUA H1' set-n-atoms 17 ADE H8 Calc: -4.834 Obs: 6.000 Error: 0.500 3.000 Delta: -0.666 ============================================================== set-m-atoms 6 ADE H1' set-n-atoms 6 ADE H8 Calc: 1.872 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H1' set-n-atoms 18 ADE H8 Calc: 1.872 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 12 GUA H1' set-n-atoms 12 GUA H8 Calc: 1.459 Obs: 6.000 Error: 2.000 2.000 Delta: -2.541 ============================================================== set-m-atoms 24 GUA H1' set-n-atoms 24 GUA H8 Calc: 1.456 Obs: 6.000 Error: 2.000 2.000 Delta: -2.544 ============================================================== set-m-atoms 2 GUA H8 set-n-atoms 3 CYT H5 Calc: -0.746 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 14 GUA H8 set-n-atoms 15 CYT H5 Calc: -0.741 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H8 set-n-atoms 11 CYT H5 Calc: -1.637 Obs: 6.000 Error: 2.000 2.000 Delta: -2.363 ============================================================== set-m-atoms 22 GUA H8 set-n-atoms 23 CYT H5 Calc: -1.640 Obs: 6.000 Error: 2.000 2.000 Delta: -2.360 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 4 GUA H8 Calc: -1.764 Obs: 6.000 Error: 2.000 2.000 Delta: -2.236 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 16 GUA H8 Calc: -1.766 Obs: 6.000 Error: 2.000 2.000 Delta: -2.234 ============================================================== set-m-atoms 11 CYT H1' set-n-atoms 12 GUA H8 Calc: -1.508 Obs: 6.000 Error: 2.000 2.000 Delta: -2.492 ============================================================== set-m-atoms 23 CYT H1' set-n-atoms 24 GUA H8 Calc: -1.507 Obs: 6.000 Error: 2.000 2.000 Delta: -2.493 ============================================================== set-m-atoms 1 CYT H1' set-n-atoms 2 GUA H8 Calc: -1.795 Obs: 6.000 Error: 2.000 2.000 Delta: -2.205 ============================================================== set-m-atoms 13 CYT H1' set-n-atoms 14 GUA H8 Calc: -1.793 Obs: 6.000 Error: 2.000 2.000 Delta: -2.207 ============================================================== set-m-atoms 4 GUA H1' set-n-atoms 4 GUA H8 Calc: 0.866 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H1' set-n-atoms 16 GUA H8 Calc: 0.864 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 4 GUA H8 Calc: -1.764 Obs: 6.000 Error: 2.000 2.000 Delta: -2.236 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 16 GUA H8 Calc: -1.766 Obs: 6.000 Error: 2.000 2.000 Delta: -2.234 ============================================================== set-m-atoms 8 THY H1' set-n-atoms 8 THY H6 Calc: 0.991 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 20 THY H1' set-n-atoms 20 THY H6 Calc: 0.991 Obs: 4.000 Error: 4.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 7 THY H1' set-n-atoms 8 THY H6 Calc: -2.057 Obs: 4.500 Error: 1.500 1.500 Delta: -0.943 ============================================================== set-m-atoms 19 THY H1' set-n-atoms 20 THY H6 Calc: -2.065 Obs: 4.500 Error: 1.500 1.500 Delta: -0.935 ============================================================== set-m-atoms 2 GUA H1' set-n-atoms 3 CYT H6 Calc: -3.968 Obs: 6.000 Error: 2.000 2.000 Delta: -0.032 ============================================================== set-m-atoms 14 GUA H1' set-n-atoms 15 CYT H6 Calc: -3.964 Obs: 6.000 Error: 2.000 2.000 Delta: -0.036 ============================================================== set-m-atoms 6 ADE H1' set-n-atoms 7 THY H6 Calc: -3.952 Obs: 7.500 Error: 2.500 2.500 Delta: -1.048 ============================================================== set-m-atoms 18 ADE H1' set-n-atoms 19 THY H6 Calc: -3.962 Obs: 7.500 Error: 2.500 2.500 Delta: -1.038 ============================================================== set-m-atoms 7 THY H1' set-n-atoms 7 THY H6 Calc: 1.491 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 ============================================================== set-m-atoms 19 THY H1' set-n-atoms 19 THY H6 Calc: 1.492 Obs: 5.000 Error: 5.000 0.500 Delta: 0.000 X-PLOR> evaluate ($rms_HABS=$result) EVALUATE: symbol $RMS_HABS set to 1.20812 (real) X-PLOR> dipo print threshold=0.0 class HSIG end The following dipolar couplings have delta XDIPlar greater than or equal to the cutoff: class HSIG ============================================================== set-m-atoms 1 CYT H2' set-n-atoms 1 CYT H3' Calc: 3.850 Obs: 0.000 Error: 0.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 13 CYT H2' set-n-atoms 13 CYT H3' Calc: 3.842 Obs: 0.000 Error: 0.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 3 CYT H2' set-n-atoms 3 CYT H3' Calc: 6.754 Obs: 0.000 Error: 0.000 5.000 Delta: 1.754 ============================================================== set-m-atoms 15 CYT H2' set-n-atoms 15 CYT H3' Calc: 6.748 Obs: 0.000 Error: 0.000 5.000 Delta: 1.748 ============================================================== set-m-atoms 5 ADE H2' set-n-atoms 5 ADE H3' Calc: 1.198 Obs: -6.000 Error: 5.000 5.000 Delta: 2.198 ============================================================== set-m-atoms 17 ADE H2' set-n-atoms 17 ADE H3' Calc: 1.192 Obs: -6.000 Error: 5.000 5.000 Delta: 2.192 ============================================================== set-m-atoms 6 ADE H2' set-n-atoms 6 ADE H3' Calc: 1.074 Obs: -6.000 Error: 5.000 5.000 Delta: 2.074 ============================================================== set-m-atoms 18 ADE H2' set-n-atoms 18 ADE H3' Calc: 1.074 Obs: -6.000 Error: 5.000 5.000 Delta: 2.074 ============================================================== set-m-atoms 7 THY H2' set-n-atoms 7 THY H3' Calc: 2.871 Obs: 0.000 Error: 0.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 19 THY H2' set-n-atoms 19 THY H3' Calc: 2.866 Obs: 0.000 Error: 0.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 8 THY H2' set-n-atoms 8 THY H3' Calc: 5.389 Obs: 0.000 Error: 0.000 5.000 Delta: 0.389 ============================================================== set-m-atoms 20 THY H2' set-n-atoms 20 THY H3' Calc: 5.401 Obs: 0.000 Error: 0.000 5.000 Delta: 0.401 ============================================================== set-m-atoms 11 CYT H2' set-n-atoms 11 CYT H3' Calc: 4.029 Obs: 0.000 Error: 0.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H2' set-n-atoms 23 CYT H3' Calc: 4.033 Obs: 0.000 Error: 0.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 12 GUA H2' set-n-atoms 12 GUA H3' Calc: 6.263 Obs: 0.000 Error: 0.000 5.000 Delta: 1.263 ============================================================== set-m-atoms 24 GUA H2' set-n-atoms 24 GUA H3' Calc: 6.277 Obs: 0.000 Error: 0.000 5.000 Delta: 1.277 ============================================================== set-m-atoms 1 CYT H2'' set-n-atoms 1 CYT H3' Calc: 2.374 Obs: -3.000 Error: 4.000 4.000 Delta: 1.374 ============================================================== set-m-atoms 13 CYT H2'' set-n-atoms 13 CYT H3' Calc: 2.375 Obs: -3.000 Error: 4.000 4.000 Delta: 1.375 ============================================================== set-m-atoms 3 CYT H2'' set-n-atoms 3 CYT H3' Calc: 2.988 Obs: -2.300 Error: 3.000 3.000 Delta: 2.288 ============================================================== set-m-atoms 15 CYT H2'' set-n-atoms 15 CYT H3' Calc: 2.987 Obs: -2.300 Error: 3.000 3.000 Delta: 2.287 ============================================================== set-m-atoms 5 ADE H2'' set-n-atoms 5 ADE H3' Calc: 1.338 Obs: -1.500 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 17 ADE H2'' set-n-atoms 17 ADE H3' Calc: 1.346 Obs: -1.500 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H2'' set-n-atoms 6 ADE H3' Calc: -0.671 Obs: -1.500 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H2'' set-n-atoms 18 ADE H3' Calc: -0.673 Obs: -1.500 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 7 THY H2'' set-n-atoms 7 THY H3' Calc: 0.460 Obs: -2.200 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 19 THY H2'' set-n-atoms 19 THY H3' Calc: 0.462 Obs: -2.200 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 8 THY H2'' set-n-atoms 8 THY H3' Calc: 0.131 Obs: -1.600 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 20 THY H2'' set-n-atoms 20 THY H3' Calc: 0.133 Obs: -1.600 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 12 GUA H2'' set-n-atoms 12 GUA H3' Calc: 2.084 Obs: -3.600 Error: 4.000 4.000 Delta: 1.684 ============================================================== set-m-atoms 24 GUA H2'' set-n-atoms 24 GUA H3' Calc: 2.086 Obs: -3.600 Error: 4.000 4.000 Delta: 1.686 ============================================================== set-m-atoms 1 CYT H1' set-n-atoms 1 CYT H2' Calc: -3.898 Obs: -8.000 Error: 4.000 4.000 Delta: 0.102 ============================================================== set-m-atoms 1 CYT H1' set-n-atoms 1 CYT H2'' Calc: -12.580 Obs: -10.000 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 13 CYT H1' set-n-atoms 13 CYT H2' Calc: -3.897 Obs: -8.000 Error: 4.000 4.000 Delta: 0.103 ============================================================== set-m-atoms 13 CYT H1' set-n-atoms 13 CYT H2'' Calc: -12.574 Obs: -10.000 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 2 GUA H1' set-n-atoms 2 GUA H2' Calc: -0.864 Obs: -4.000 Error: 3.000 3.000 Delta: 0.136 ============================================================== set-m-atoms 2 GUA H1' set-n-atoms 2 GUA H2'' Calc: -9.573 Obs: -12.000 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 14 GUA H1' set-n-atoms 14 GUA H2' Calc: -0.870 Obs: -4.000 Error: 3.000 3.000 Delta: 0.130 ============================================================== set-m-atoms 14 GUA H1' set-n-atoms 14 GUA H2'' Calc: -9.578 Obs: -12.000 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 3 CYT H2' Calc: -3.113 Obs: -9.000 Error: 5.000 5.000 Delta: 0.887 ============================================================== set-m-atoms 3 CYT H1' set-n-atoms 3 CYT H2'' Calc: -8.489 Obs: -12.000 Error: 3.000 3.000 Delta: 0.511 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 15 CYT H2' Calc: -3.120 Obs: -9.000 Error: 5.000 5.000 Delta: 0.880 ============================================================== set-m-atoms 15 CYT H1' set-n-atoms 15 CYT H2'' Calc: -8.486 Obs: -12.000 Error: 3.000 3.000 Delta: 0.514 ============================================================== set-m-atoms 4 GUA H1' set-n-atoms 4 GUA H2' Calc: 2.015 Obs: 2.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 4 GUA H1' set-n-atoms 4 GUA H2'' Calc: -1.811 Obs: -5.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H1' set-n-atoms 16 GUA H2' Calc: 2.012 Obs: 2.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 16 GUA H1' set-n-atoms 16 GUA H2'' Calc: -1.828 Obs: -5.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 5 ADE H1' set-n-atoms 5 ADE H2' Calc: 2.341 Obs: 5.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 5 ADE H1' set-n-atoms 5 ADE H2'' Calc: -3.612 Obs: -6.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 17 ADE H1' set-n-atoms 17 ADE H2' Calc: 2.338 Obs: 5.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 17 ADE H1' set-n-atoms 17 ADE H2'' Calc: -3.612 Obs: -6.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H1' set-n-atoms 6 ADE H2' Calc: 2.194 Obs: 1.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 6 ADE H1' set-n-atoms 6 ADE H2'' Calc: -3.897 Obs: -6.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H1' set-n-atoms 18 ADE H2' Calc: 2.202 Obs: 1.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 18 ADE H1' set-n-atoms 18 ADE H2'' Calc: -3.886 Obs: -6.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 7 THY H1' set-n-atoms 7 THY H2' Calc: -0.421 Obs: -1.500 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 7 THY H1' set-n-atoms 7 THY H2'' Calc: -6.282 Obs: -11.000 Error: 3.000 3.000 Delta: 1.718 ============================================================== set-m-atoms 19 THY H1' set-n-atoms 19 THY H2' Calc: -0.422 Obs: -1.500 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 19 THY H1' set-n-atoms 19 THY H2'' Calc: -6.296 Obs: -11.000 Error: 3.000 3.000 Delta: 1.704 ============================================================== set-m-atoms 8 THY H1' set-n-atoms 8 THY H2' Calc: 1.250 Obs: 2.500 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 8 THY H1' set-n-atoms 8 THY H2'' Calc: -2.876 Obs: -6.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 20 THY H1' set-n-atoms 20 THY H2' Calc: 1.250 Obs: 2.500 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 20 THY H1' set-n-atoms 20 THY H2'' Calc: -2.886 Obs: -6.000 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H1' set-n-atoms 10 GUA H2' Calc: 3.362 Obs: 5.000 Error: 7.000 7.000 Delta: 0.000 ============================================================== set-m-atoms 10 GUA H1' set-n-atoms 10 GUA H2'' Calc: -3.817 Obs: -5.500 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 22 GUA H1' set-n-atoms 22 GUA H2' Calc: 3.361 Obs: 5.000 Error: 7.000 7.000 Delta: 0.000 ============================================================== set-m-atoms 22 GUA H1' set-n-atoms 22 GUA H2'' Calc: -3.817 Obs: -5.500 Error: 5.000 5.000 Delta: 0.000 ============================================================== set-m-atoms 11 CYT H1' set-n-atoms 11 CYT H2' Calc: -0.922 Obs: 0.600 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 11 CYT H1' set-n-atoms 11 CYT H2'' Calc: -12.425 Obs: -16.000 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H1' set-n-atoms 23 CYT H2' Calc: -0.926 Obs: 0.600 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 23 CYT H1' set-n-atoms 23 CYT H2'' Calc: -12.432 Obs: -16.000 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 12 GUA H1' set-n-atoms 12 GUA H2' Calc: -1.559 Obs: -1.000 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 12 GUA H1' set-n-atoms 12 GUA H2'' Calc: -12.374 Obs: -16.000 Error: 4.000 4.000 Delta: 0.000 ============================================================== set-m-atoms 24 GUA H1' set-n-atoms 24 GUA H2' Calc: -1.555 Obs: -1.000 Error: 3.000 3.000 Delta: 0.000 ============================================================== set-m-atoms 24 GUA H1' set-n-atoms 24 GUA H2'' Calc: -12.367 Obs: -16.000 Error: 4.000 4.000 Delta: 0.000 X-PLOR> evaluate ($rms_HSIG=$result) EVALUATE: symbol $RMS_HSIG set to 0.868582 (real) X-PLOR> X-PLOR>stop HEAP: maximum use= 716417 current use= 688139 X-PLOR: total CPU time= 0.4200 s X-PLOR: entry time at 09:41:41 12-May-05 X-PLOR: exit time at 09:41:42 12-May-05