*HEADER    DNA                                     20-SEP-02   1MTG              
*TITLE     NMR STRUCTURE OF HO2-CO(III)BLEOMYCIN A(2) BOUND TO                   
*TITLE    2 D(GAGCTC)(2)                                                         
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*GP*AP*GP*CP*TP*C)-3';                                
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    DRUG-DNA COMPLEX, COBALT(III)                                         
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    C.ZHAO, C.XIA, Q.MAO, H.FORSTERLING, E.DEROSE,                        
*AUTHOR   2 W.E.ANTHOLINE, W.K.SUBCZYNSKI, D.H.PETERING                          
*REVDAT   1   16-OCT-02 1MTG    0                                              
remarks file f1_10_noe1.tbl 
remarks   TABLE OF INTERPROTON DISTANCES
remarks   lst value is equ. value, 2nd value is error on - side
remarks   3rd value is error on + side
remarks   NOE classification:
remarks !medium=1.8-4.0   4.0 2.2 1.0
remarks !weak=  1.8-5.0   4.0 2.2 1.0
remarks 0.5 A added to upper limits of distances involving methyl groups
remarks pseudoatoms  corrected a la Wuthrich
set message=on  echo=on  end
!!FI bleomycin intramolecular NOEs
!for distances calculated using H5-H6 as reference
!errors:     r <= 3 A        lower bound 1.8A   upper bound 1.1d
!errors: 3 A   < r <= 3.5A   lower bound 1.8A   upper bound 1.2d
!errors: 3.5 A < r <= 4.5 A  lower bound 1.8A   upper bound 1.3d
!errors:     r > 4.5 A       lower bound 1.8A   upper bound 1.4d
!for distances calculated using H5-MH as reference
!errors :    r <= 3 A        lower bound 1.8A   upper bound 1.1d + 0.5 A
!errors: 3 A   < r <= 3.5A   lower bound 1.8A   upper bound 1.2d + 0.5 A
!errors: 3.5 A < r <= 4.5 A  lower bound 1.8A   upper bound 1.3d + 0.5 A
!errors:     r > 4.5 A       lower bound 1.8A   upper bound 1.4d + 0.5 A
!for distances of labile proton mutiply by 1.2 to its upper bound


assign (resid 21 and name H2  )(resid 21 and name HN3 ) 4.0 2.2 1.0
assign (resid 21 and name H2  )(resid 21 and name H6 ) 4.0 2.2 1.0
assign (resid 21 and name H2  )(resid 21 and name H29 ) 4.0 1.2 1.0
!assign (resid 21 and name H2  )((resid 21 and name H41A ) or (resid 21 and name H41B )) 4.0 2.2 1.0
assign (resid 21 and name HN2a )(resid 21 and name H17 ) 4.0 2.2 1.0
assign (resid 21 and name HN2b )(resid 21 and name H17 ) 4.0 2.2 1.0
!assign (resid 21 and name HN2a )(resid 21 and name H29 ) 4.0 2.2 1.0
!assign (resid 21 and name HN2b)(resid 21 and name HO33) 4.0 2.2 1.0
assign (resid 21 and name H3A )(resid 21 and name H6 ) 4.0 2.2 1.0
assign (resid 21 and name H3B )(resid 21 and name H6 ) 4.0 2.2 1.0
assign (resid 21 and name H3A )(resid 21 and name H29) 4.0 2.2 1.0
assign (resid 21 and name H3B )(resid 21 and name H29) 4.0 2.2 1.0
assign ((resid 21 and name H3A) or (resid 21 and name H3B )) (resid 21 and name HN36) 4.0 2.2 1.0
assign ((resid 21 and name H3A ) or (resid 21 and name H3B ))((resid 21 and name H5A ) or (resid 21 and name H5B)) 4.0 2.2 1.5
assign ((resid 21 and name H3A ) or (resid 21 and name H3B )) (resid 21 and name H41*) 4.0 2.2 1.5
assign (resid 21 and name HN3 )(resid 21 and name H29 ) 4.0 2.2 1.0
assign (resid 21 and name HN3 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name HN3 )(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name HN3 )(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name HN3 )(resid 21 and name H6  ) 4.0 2.2 1.0
assign ((resid 21 and name H5A) or (resid 21 and name H5B))(resid 21 and name H42*) 4.0 2.2 1.0
assign (resid 21 and name H6  )(resid 21 and name H29 ) 4.0 2.2 1.0
!assign (resid 21 and name H6  )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name H6  )(resid 21 and name H41*) 4.0 2.2 1.0
assign (resid 21 and name H6  )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H6  )(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name HN8A)(resid 21 and name H11*) 4.0 2.2 1.5
assign (resid 21 and name HN8B)(resid 21 and name H11*) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid 21 and name H32*) 4.0 1.2 1.5
assign (resid 21 and name H13 )(resid 21 and name H17 ) 4.0 1.2 1.0
assign (resid 21 and name H13 )(resid 21 and name H28 ) 4.0 2.2 1.0
assign (resid 21 and name H13 )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name H13 )(resid 21 and name H32*) 4.0 2.2 1.5
assign (resid 21 and name H13 )(resid 21 and name H35*) 4.0 1.2 1.5
assign (resid 21 and name H13 )(resid 21 and name H15 ) 4.0 2.2 1.0
assign (resid 21 and name H14 )(resid 21 and name H17 ) 4.0 2.2 1.0
assign (resid 21 and name H14 )(resid 21 and name H28 ) 4.0 2.2 1.0
assign (resid 21 and name H14 )(resid 21 and name H19 ) 4.0 2.2 1.0
assign (resid 21 and name H14 )(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name H14 )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name H14 )(resid 21 and name H15 ) 4.0 2.2 1.0
assign (resid 21 and name H15 )(resid 21 and name H17 ) 4.0 2.2 1.0
assign (resid 21 and name H15 )(resid 21 and name H18 ) 4.0 2.2 1.0
assign (resid 21 and name H15 )(resid 21 and name H28 ) 4.0 2.2 1.0
!assign (resid 21 and name H21 )(resid 21 and name H23 ) 4.0 2.2 1.0
assign (resid 21 and name H28 )(resid 21 and name H17 ) 4.0 2.2 1.0
assign (resid 21 and name H28 )(resid 21 and name H29 ) 4.0 2.2 1.0
assign (resid 21 and name H28 )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name H28 )(resid 21 and name H31 ) 4.0 1.2 1.0
assign (resid 21 and name H28 )(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name H33 ) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name H37 ) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name H38 ) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name HO38) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name HN30)(resid 21 and name H32*) 4.0 2.2 1.5
assign (resid 21 and name HN30)(resid 21 and name H33 ) 4.0 2.2 1.0
assign (resid 21 and name HN30)(resid 21 and name HO33) 4.0 2.2 1.0
assign (resid 21 and name HN30)(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name HN30)(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name HN30)(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name HN30)(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name H31 )(resid 21 and name HO33) 4.0 2.2 1.0
assign (resid 21 and name H31 )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name H31 )(resid 21 and name H35*) 4.0 2.2 1.5
!assign (resid 21 and name H31 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H31 )(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name H32*)(resid 21 and name H33 ) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name HO33) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name H34 ) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name H35*) 4.0 2.2 1.5
!assign (resid 21 and name H32*)(resid 21 and name HN36) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name HOX ) 4.0 2.2 1.5
assign (resid 21 and name H33 )(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name H33 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H33 )(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H33 )(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name H31 ) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name H32*) 4.0 2.2 1.5
assign (resid 21 and name HO33)(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name HO33)(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name H37 ) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name H34 )(resid 21 and name H38 ) 4.0 2.2 1.0
assign (resid 21 and name H34 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H34 )(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name H35*)(resid 21 and name HN36) 4.0 2.2 1.5
assign (resid 21 and name H35*)(resid 21 and name H37 ) 4.0 1.2 1.5
assign (resid 21 and name H35*)(resid 21 and name H38 ) 4.0 2.2 1.5
assign (resid 21 and name H35*)(resid 21 and name HOX ) 4.0 2.2 1.5
assign (resid 21 and name HN36)(resid 21 and name H38 ) 4.0 2.2 1.0
assign (resid 21 and name HN36)(resid 21 and name HO38) 4.0 2.2 1.0
assign (resid 21 and name HN36)(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name HN36)(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name HN36)(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name H37 )(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name H37 )(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H37 )(resid 21 and name H41*) 4.0 2.2 1.0
assign (resid 21 and name H37 )(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name H38 )(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H38 )(resid 21 and name HOX ) 4.0 2.2 1.0
assign (resid 21 and name HO38)(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name HO38)(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H39*)(resid 21 and name HN40) 4.0 2.2 1.5
assign (resid 21 and name HN40)(resid 21 and name H42A) 4.0 2.2 1.0
assign (resid 21 and name HN40)(resid 21 and name H42B) 4.0 2.2 1.0
assign (resid 21 and name HN49)(resid 21 and name H52A) 4.0 2.2 1.0
assign (resid 21 and name HN49)(resid 21 and name H52B) 4.0 2.2 1.0
assign (resid 21 and name HN49)(resid 21 and name H53*) 4.0 2.2 1.0
assign (resid 21 and name H51*)(resid 21 and name H53*) 4.0 2.2 2.2

!! DNA Contacts

assign (resid 21 and name H2  )(resid 11 and name h1' ) 4.0 2.2 1.0
!assign (resid 21 and name H2  )(resid 11 and name h4' ) 4.0 2.2 1.0
assign (resid 21 and name H3A )(resid 11 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H3B )(resid 11 and name h1' ) 4.0 2.2 1.0
!assign ((resid 21 and name H5A ) or (resid 21 and name H5B))(resid 3 and name h1   ) 4.0 2.2 1.0
!assign ((resid 21 and name H5A ) or (resid 21 and name H5B))(resid 3 and name hn'') 4.0 2.2 1.0
!assign ((resid 21 and name H5A ) or (resid 21 and name H5B))(resid 11 and name h1' ) 4.0 2.2 1.0
!assign ((resid 21 and name H5A ) or (resid 21 and name H5B))(resid 3 and name hn'' ) 4.0 2.2 1.0
assign (resid 21 and name H6  )(resid  4 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid  2 and name h2  ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid  3 and name h1  ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid  3 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid  3 and name h4' ) 4.0 2.2 1.0
!assign (resid 21 and name HN8B)(resid  3 and name hn'') 4.0 2.2 1.0
assign (resid 21 and name HN8A)(resid  3 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name HN8A)(resid  3 and name h4' ) 4.0 2.2 1.0
assign (resid 21 and name H11*)(resid  3 and name h1' ) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid  3 and name h4' ) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid  4 and name h4' ) 4.0 2.2 1.5
assign (resid 21 and name HN30)(resid  4 and name h4' ) 4.0 2.2 1.0
assign (resid 21 and name H32*)(resid  4 and name h1' ) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid  4 and name h4' ) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid  4 and name h5' ) 4.0 2.2 1.5
!assign (resid 21 and name HO33)(resid  4 and name h4' ) 4.0 2.2 1.0
assign (resid 21 and name HN36)(resid  4 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H37 )(resid  5 and name h1' ) 4.0 2.2 1.0
!assign (resid 21 and name H41*)(resid  4 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H41*)(resid  4 and name h2' ) 4.0 2.2 1.0
!assign (resid 21 and name H41*)(resid  4 and name h2'') 4.0 2.2 1.0
!assign (resid 21 and name H41*)(resid  5 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H41A)(resid  9 and name h1  ) 4.0 2.2 1.0
assign (resid 21 and name H41B)(resid  9 and name h1  ) 4.0 2.2 1.0
assign (resid 21 and name HN49)(resid  9 and name H8  ) 4.0 2.2 1.0
assign (resid 21 and name H44 )(resid  4 and name HN' ) 4.0 2.2 1.0
assign (resid 21 and name H44 )(resid  4 and name HN'') 4.0 2.2 1.0
assign (resid 21 and name H44 )(resid  4 and name H5  ) 4.0 2.2 1.0
assign (resid 21 and name H44 )(resid  5 and name H5# ) 4.0 2.2 1.5
assign (resid 21 and name H44 )(resid  9 and name h1  ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid  9 and name H8  ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid  8 and name H2' ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid  8 and name H1' ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid  8 and name H2'') 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid  8 and name H3' ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid  8 and name H8  ) 4.0 2.2 1.0
!assign (resid 21 and name H51*)(resid  8 and name H8  ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid  4 and name H1' ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid  4 and name H2' ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid  4 and name H2'') 4.0 2.2 1.0
!assign (resid 21 and name HOX )(resid  4 and name H4' ) 4.0 2.2 1.0
! ...

remarks interresidue noes for f1_6_noe gagctc
set echo=on end
set wrnlev=5 end

!intrastrand NOEs
!for distances calculated using H5-H6 as reference
!for distances calculated using H5-MH as reference
remarks   NOE classification:
remarks !strong=1.8-2.7   2.4 0.6 0.6
remarks !medium=1.8-4.0   3.0 1.2 1.0
remarks !weak=  1.8-5.0   4.0 2.2 1.0
remarks 0.5 A added to upper limits of distances involving methyl groups


!H1'-H2" 20 distances
!strand 1
assign (resid  1 and name h1') (resid  1 and name h2'') 2.4 0.6 0.6
assign (resid  2 and name h1') (resid  2 and name h2'') 2.4 0.6 0.6
assign (resid  3 and name h1') (resid  3 and name h2'') 2.4 0.6 0.6
assign (resid  4 and name h1') (resid  4 and name h2'') 2.4 0.6 0.6
assign (resid  5 and name h1') (resid  5 and name h2'') 2.4 0.6 0.6
assign (resid  6 and name h1') (resid  6 and name h2'') 2.4 0.6 0.6

!strand 2
assign (resid  7 and name h1') (resid  7 and name h2'') 2.4 0.6 0.6
assign (resid  8 and name h1') (resid  8 and name h2'') 2.4 0.6 0.6
assign (resid  9 and name h1') (resid  9 and name h2'') 2.4 0.6 0.6
assigh (resid 10 and name h1') (resid 10 and name h2'') 2.4 0.6 0.6
assign (resid 11 and name h1') (resid 11 and name h2'') 2.4 0.6 0.6
assign (resid 12 and name h1') (resid 12 and name h2'') 2.4 0.6 0.6


!h1'-H2': 20 distances:
!strand 1
assign (resid  1 and name h1') (resid  1 and name h2') 2.4 0.6 0.6
assign (resid  2 and name h1') (resid  2 and name h2') 2.4 0.6 0.6
assign (resid  3 and name h1') (resid  3 and name h2') 2.4 0.6 0.6
assign (resid  4 and name h1') (resid  4 and name h2') 2.4 0.6 0.6
assign (resid  5 and name h1') (resid  5 and name h2') 2.4 0.6 0.6
assign (resid  6 and name h1') (resid  6 and name h2') 2.4 0.6 0.6

!strand 2
assign (resid  7 and name h1') (resid  7 and name h2') 2.4 0.6 0.6
assign (resid  8 and name h1') (resid  8 and name h2') 2.4 0.6 0.6
assign (resid  9 and name h1') (resid  9 and name h2') 2.4 0.6 0.6
assign (resid 10 and name h1') (resid 10 and name h2') 2.4 0.6 0.6
assign (resid 11 and name h1') (resid 11 and name h2') 2.4 0.6 0.6
assign (resid 12 and name h1') (resid 12 and name h2') 2.4 0.6 0.6

!h1'-h3'
!strand 1
!assign (resid  1 and name h1') (resid  1 and name h3') 3.0 0.5 1.0
assign (resid  2 and name h1') (resid  2 and name h3') 3.0 0.5 1.0
assign (resid  3 and name h1') (resid  3 and name h3') 3.0 0.5 1.0
!assign (resid  4 and name h1') (resid  4 and name h3') 3.0 0.5 1.0
!assign (resid  5 and name h1') (resid  5 and name h3') 3.0 0.5 1.0
assign (resid  6 and name h1') (resid  6 and name h3') 3.0 0.5 1.0

!strand 2
assign (resid  7 and name h1') (resid  7 and name h3') 3.0 0.5 1.0
!assign (resid  8 and name h1') (resid  8 and name h3') 3.0 0.5 1.0
!assign (resid  9 and name h1') (resid  9 and name h3') 3.0 0.5 1.0
assign (resid 10 and name h1') (resid 10 and name h3') 3.0 0.5 1.0
!assign (resid 11 and name h1') (resid 11 and name h3') 3.0 0.5 1.0
assign (resid 12 and name h1') (resid 12 and name h3') 3.0 0.5 1.0


!h1' - h4'

!assign (resid  1 and name h1') (resid  1 and name h4') 3.0 0.5 1.0
assign (resid  2 and name h1') (resid  2 and name h4') 3.0 0.5 1.0
assign (resid  3 and name h1') (resid  3 and name h4') 3.0 0.5 1.0
assign (resid  4 and name h1') (resid  4 and name h4') 3.0 0.5 1.0
!assign (resid  5 and name h1') (resid  5 and name h4') 3.0 0.5 1.0
assign (resid  6 and name h1') (resid  6 and name h4') 3.0 0.5 1.0

assign (resid  7 and name h1') (resid  7 and name h4') 3.0 0.5 1.0
!assign (resid  8 and name h1') (resid  8 and name h4') 3.0 0.5 1.0
assign (resid  9 and name h1') (resid  9 and name h4') 3.0 0.5 1.0
assign (resid 10 and name h1') (resid 10 and name h4') 3.0 0.5 1.0
!assign (resid 11 and name h1') (resid 11 and name h4') 3.0 0.5 1.0
!assign (resid 12 and name h1') (resid 12 and name h4') 3.0 0.5 1.0


!h1'-H6/H8 20 distances
!strand 1
assign (resid  1 and name h1') (resid  1 and name h8) 3.0 0.5 1.0
assign (resid  2 and name h1') (resid  2 and name h8) 3.0 0.5 1.0
assign (resid  3 and name h1') (resid  3 and name h8) 3.0 0.5 1.0
assign (resid  4 and name h1') (resid  4 and name h6) 3.0 0.5 1.0
assign (resid  5 and name h1') (resid  5 and name h6) 3.0 0.5 1.0
assign (resid  6 and name h1') (resid  6 and name h6) 3.0 0.5 1.0

!strand 2
assign (resid  7 and name h1') (resid  7 and name h8) 3.0 0.5 1.0
assign (resid  8 and name h1') (resid  8 and name h8) 3.0 0.5 1.0
assign (resid  9 and name h1') (resid  9 and name h8) 3.0 0.5 1.0
assign (resid 10 and name h1') (resid 10 and name h6) 3.0 0.5 1.0
assign (resid 11 and name h1') (resid 11 and name h6) 3.0 0.5 1.0
assign (resid 12 and name h1') (resid 12 and name h6) 3.0 0.5 1.0


!h3'-H6/H8 20 distances
!strand 1
assign (resid  1 and name h3') (resid  1 and name h8) 4.0 0.5 1.0
assign (resid  2 and name h3') (resid  2 and name h8) 4.0 0.5 1.0
assign (resid  3 and name h3') (resid  3 and name h8) 4.0 0.5 1.0
assign (resid  4 and name h3') (resid  4 and name h6) 4.0 0.5 1.0
!assign (resid  5 and name h3') (resid  5 and name h6) 4.0 0.5 1.0
assign (resid  6 and name h3') (resid  6 and name h6) 4.0 0.5 1.0

!strand 2
assign (resid  7 and name h3') (resid  7 and name h8) 4.0 0.5 1.0
assign (resid  8 and name h3') (resid  8 and name h8) 4.0 0.5 1.0
!assign (resid  9 and name h3') (resid  9 and name h8) 4.0 0.5 1.0
assign (resid 10 and name h3') (resid 10 and name h6) 3.0 0.5 1.0
!assign (resid 11 and name h3') (resid 11 and name h6) 4.0 0.5 1.0
assign (resid 12 and name h3') (resid 12 and name h6) 4.0 0.5 1.0


!h4'-h6/h8

!strand 1
assign (resid  1 and name h4') (resid  1 and name h8) 4.0 0.5 1.0
assign (resid  2 and name h4') (resid  2 and name h8) 4.0 0.5 1.0
!assign (resid  3 and name h4') (resid  3 and name h8) 4.0 0.5 1.0
assign (resid  4 and name h4') (resid  4 and name h6) 4.0 0.5 1.0
!assign (resid  5 and name h4') (resid  5 and name h6) 4.0 0.5 1.0
assign (resid  6 and name h4') (resid  6 and name h6) 4.0 0.5 1.0

!strand 2
!assign (resid  7 and name h4') (resid  7 and name h8) 4.0 0.5 1.0
assign (resid  8 and name h4') (resid  8 and name h8) 4.0 0.5 1.0
assign (resid  9 and name h4') (resid  9 and name h8) 4.0 0.5 1.0
assign (resid 10 and name h4') (resid 10 and name h6) 4.0 0.5 1.0
!assign (resid 11 and name h4') (resid 11 and name h6) 4.0 0.5 1.0
!assign (resid 12 and name h4') (resid 12 and name h6) 4.0 0.5 1.0


!h2'-H8/h6 : 20 distances
!strand 1
assign (resid  1 and name h2') (resid  1 and name h8) 2.4 0.6 0.6
assign (resid  2 and name h2') (resid  2 and name h8) 2.4 0.6 0.6
assign (resid  3 and name h2') (resid  3 and name h8) 2.4 0.6 0.6
assign (resid  4 and name h2') (resid  4 and name h6) 2.4 0.6 0.6
assign (resid  5 and name h2') (resid  5 and name h6) 2.4 0.6 0.6
assign (resid  6 and name h2') (resid  6 and name h6) 2.4 0.6 0.6

!strand 2
assign (resid  7 and name h2') (resid  7 and name h8) 2.4 0.6 0.6
assign (resid  8 and name h2') (resid  8 and name h8) 2.4 0.6 0.6
assign (resid  9 and name h2') (resid  9 and name h8) 2.4 0.6 0.6
assign (resid 10 and name h2') (resid 10 and name h6) 2.4 0.5 1.0
assign (resid 11 and name h2') (resid 11 and name h6) 2.4 0.6 0.6
assign (resid 12 and name h2') (resid 12 and name h6) 2.4 0.6 0.6


!h2'' - h8/h6

assign (resid  1 and name h2'') (resid  1 and name h8) 3.0 0.5 1.0
assign (resid  2 and name h2'') (resid  2 and name h8) 3.0 0.5 1.0
assign (resid  3 and name h2'') (resid  3 and name h8) 3.0 0.5 1.0
assign (resid  4 and name h2'') (resid  4 and name h6) 3.0 0.5 1.0
assign (resid  5 and name h2'') (resid  5 and name h6) 3.0 0.5 1.0
assign (resid  6 and name h2'') (resid  6 and name h6) 3.0 0.5 1.0

assign (resid  7 and name h2'') (resid  7 and name h8) 3.0 0.5 1.0
assign (resid  8 and name h2'') (resid  8 and name h8) 3.0 0.5 1.0
assign (resid  9 and name h2'') (resid  9 and name h8) 3.0 0.5 1.0
assign (resid 10 and name h2'') (resid 10 and name h6) 3.0 0.5 1.0
assign (resid 11 and name h2'') (resid 11 and name h6) 3.0 0.5 1.0
assign (resid 12 and name h2'') (resid 12 and name h6) 3.0 0.5 1.0



!h2' - h2''

assign (resid  1 and name h2') (resid  1 and name h2'') 2.4 0.6 0.6
assign (resid  3 and name h2') (resid  3 and name h2'') 2.4 0.6 0.6
assign (resid  4 and name h2') (resid  4 and name h2'') 2.4 0.6 0.6
assign (resid  5 and name h2') (resid  5 and name h2'') 2.4 0.6 0.6
assign (resid  7 and name h2') (resid  7 and name h2'') 2.4 0.6 0.6
assign (resid  8 and name h2') (resid  8 and name h2'') 2.4 0.6 0.6


!h2'-H3' 12 distances


!strand 1
assign (resid  1 and name h2') (resid  1 and name h3') 2.4 0.6 0.6
assign (resid  2 and name h2') (resid  2 and name h3') 2.4 0.6 0.6
assign (resid  3 and name h2') (resid  3 and name h3') 2.4 0.6 0.6
!assign (resid  4 and name h2') (resid  4 and name h3') 2.4 0.6 0.6
assign (resid  5 and name h2') (resid  5 and name h3') 2.4 0.6 0.6
!assign (resid  6 and name h2') (resid  6 and name h3') 2.4 0.6 0.6

!strand 2
assign (resid  7 and name h2') (resid  7 and name h3') 2.4 0.6 0.6
!assign (resid  8 and name h2') (resid  8 and name h3') 2.4 0.6 0.6
assign (resid  9 and name h2') (resid  9 and name h3') 2.4 0.6 0.6
assign (resid 10 and name h2') (resid 10 and name h3') 2.4 0.6 0.6
!assign (resid 11 and name h2') (resid 11 and name h3') 2.4 0.6 0.6
assign (resid 12 and name h2') (resid 12 and name h3') 2.4 0.6 0.6

!H2''-h3' 6 distances
!strand 1
assign (resid  1 and name h2'') (resid  1 and name h3') 2.4 0.6 0.6
assign (resid  2 and name h2'') (resid  2 and name h3') 2.4 0.6 0.6
assign (resid  3 and name h2'') (resid  3 and name h3') 2.4 0.6 0.6
!assign (resid  4 and name h2'') (resid  4 and name h3') 2.4 0.6 0.6
!assign (resid  5 and name h2'') (resid  5 and name h3') 2.4 0.6 0.6
assign (resid  6 and name h2'') (resid  6 and name h3') 2.4 0.6 0.6

!strand 2
assign (resid  7 and name h2'') (resid  7 and name h3') 2.4 0.6 0.6
!assign (resid  8 and name h2'') (resid  8 and name h3') 2.4 0.6 0.6
!assign (resid  9 and name h2'') (resid  9 and name h3') 2.4 0.5 1.0
assign (resid 10 and name h2'') (resid 10 and name h3') 2.4 0.5 1.0
!assign (resid 11 and name h2'') (resid 11 and name h3') 2.4 0.6 0.6
assign (resid 12 and name h2'') (resid 12 and name h3') 2.4 0.6 0.6


!h3' - h4'
assign (resid  1 and name h3') (resid  1 and name h4') 2.4 0.6 0.6
assign (resid  2 and name h3') (resid  2 and name h4') 2.4 0.6 0.6
assign (resid  3 and name h3') (resid  3 and name h4') 2.4 0.6 0.6
assign (resid  4 and name h3') (resid  4 and name h4') 2.4 0.6 0.6
!assign (resid  5 and name h3') (resid  5 and name h4') 2.4 0.6 0.6
assign (resid  6 and name h3') (resid  6 and name h4') 2.4 0.6 0.6

assign (resid  7 and name h3') (resid  7 and name h4') 2.4 0.6 0.6
assign (resid  8 and name h3') (resid  8 and name h4') 2.4 0.6 0.6
!assign (resid  9 and name h3') (resid  9 and name h4') 2.4 0.6 0.6
!assign (resid 10 and name h3') (resid 10 and name h4') 2.4 0.6 0.6
!assign (resid 11 and name h3') (resid 11 and name h4') 2.4 0.6 0.6
assign (resid 12 and name h3') (resid 12 and name h4') 2.4 0.6 0.6


!H6/H8 - MH 4 distances
assign (resid  5 and name h6) (resid  5 and name h5#) 3.0 0.5 1.5

assign (resid 11 and name h6) (resid 11 and name h5#) 3.0 0.5 1.5


!H6 - H5
assign (resid  4 and name h6) (resid  4 and name h5) 2.4 0.6 0.6
assign (resid  6 and name h6) (resid  6 and name h5) 2.4 0.6 0.6
assign (resid 10 and name h6) (resid 10 and name h5) 2.4 0.6 0.6
assign (resid 12 and name h6) (resid 12 and name h5) 2.4 0.6 0.6


!h6/h8(i) - h6/h8(i+1) ?
assign (resid  2 and name h8) (resid  3 and name h8 ) 4.0 0.5 1.0
assign (resid  3 and name h8) (resid  4 and name h6 ) 4.0 0.5 1.0
!assign (resid  4 and name h6) (resid  5 and name h6 ) 4.0 0.5 1.0
assign (resid  5 and name h6) (resid  6 and name h6 ) 4.0 0.5 1.0

assign (resid  7 and name h8) (resid  8 and name h8 ) 4.0 0.5 1.0
assign (resid  9 and name h8) (resid 10 and name h6 ) 4.0 0.5 1.0
assign (resid 10 and name h6) (resid 11 and name h6 ) 4.0 0.5 1.0
assign (resid 11 and name h6) (resid 12 and name h6 ) 4.0 0.5 1.0

!h1'(i)-H8/H6(i+1)  8 distances ?
!strand 1
assign (resid  1 and name h1') (resid  2 and name h8) 3.0 0.5 1.0
assign (resid  2 and name h1') (resid  3 and name h8) 3.0 0.5 1.0
assign (resid  3 and name h1') (resid  4 and name h6) 3.0 0.5 1.0
assign (resid  5 and name h1') (resid  6 and name h6) 4.0 0.5 1.0

!strand 2
assign (resid  7 and name h1') (resid  8 and name h8) 3.0 0.5 1.0
assign (resid  9 and name h1') (resid 10 and name h6) 3.0 0.5 1.0
assign (resid 10 and name h1') (resid 11 and name h6) 3.0 0.5 1.0
assign (resid 11 and name h1') (resid 12 and name h6) 3.0 0.5 1.0


!h1'(i)-h5(i+1) ?
!assign (resid  3 and name h1') (resid  4 and name h5) 4.0 0.5 1.0
!assign (resid  5 and name h1') (resid  6 and name h5) 4.0 0.5 1.0


assign (resid  9 and name h1') (resid 10 and name h5) 4.0 0.5 1.0
!assign (resid 11 and name h1') (resid 12 and name h5) 4.0 0.5 1.0

!h2'(i)-h5(i+1)
assign (resid  3 and name h2') (resid  4 and name h5) 3.0 0.5 1.0


!h2''(i)-h5(i+1)
assign (resid  3 and name h2'') (resid  4 and name h5) 3.0 0.5 1.0



!h2'(i)-h6/h8(i+1) 8 distances ?
!strand 1
assign (resid  1 and name h2') (resid  2 and name h8) 3.0 0.5 1.0
assign (resid  2 and name h2') (resid  3 and name h8) 3.0 0.5 1.0
assign (resid  3 and name h2') (resid  4 and name h6) 3.0 0.5 1.0
assign (resid  4 and name h2') (resid  5 and name h6) 4.0 0.5 1.0
assign (resid  5 and name h2') (resid  6 and name h6) 3.0 0.5 1.0

assign (resid  7 and name h2') (resid  8 and name h8) 3.0 0.5 1.0
assign (resid  8 and name h2') (resid  9 and name h8) 4.0 0.5 1.0
assign (resid  9 and name h2') (resid 10 and name h6) 3.0 0.5 1.0
assign (resid 11 and name h2') (resid 12 and name h6) 3.0 0.5 1.0
assign (resid 11 and name h2') (resid 12 and name h6) 3.0 0.5 1.0


!H2''(i)-H8/h6(i+1) 9 distances
!strand 1
assign (resid  1 and name h2'') (resid  2 and name h8) 2.4 0.5 1.0
assign (resid  2 and name h2'') (resid  3 and name h8) 2.4 0.6 0.6
assign (resid  3 and name h2'') (resid  4 and name h6) 2.4 0.6 0.6
!assign (resid  4 and name h2'') (resid  5 and name h6) 2.4 0.5 1.0
assign (resid  5 and name h2'') (resid  6 and name h6) 2.4 0.5 1.0


assign (resid  7 and name h2'') (resid  8 and name h8) 2.4 0.5 1.0
assign (resid  8 and name h2'') (resid  9 and name h8) 2.4 0.6 0.6
assign (resid  9 and name h2'') (resid 10 and name h6) 2.4 0.5 1.0
assign (resid 11 and name h2'') (resid 12 and name h6) 2.4 0.5 1.0
assign (resid 11 and name h2'') (resid 12 and name h6) 2.4 0.5 1.0


!h3'(i) - h8/h6(i+1)
assign (resid  1 and name h3') (resid  2 and name h8) 4.0 0.5 1.0
assign (resid  2 and name h3') (resid  3 and name h8) 4.0 0.5 1.0
assign (resid  3 and name h3') (resid  4 and name h6) 4.0 0.5 1.0
!assign (resid  4 and name h3') (resid  5 and name h6) 4.0 0.5 1.0
!assign (resid  5 and name h3') (resid  6 and name h6) 4.0 0.5 1.0

assign (resid  7 and name h3') (resid  8 and name h8) 4.0 0.5 1.0
assign (resid  8 and name h3') (resid  9 and name h8) 4.0 0.5 1.0
!assign (resid  9 and name h3') (resid 10 and name h6) 4.0 0.5 1.0
assign (resid 10 and name h3') (resid 11 and name h6) 4.0 0.5 1.0
!assign (resid 11 and name h3') (resid 12 and name h6) 4.0 0.5 1.0



!h2'(i) - MH(i+1)
!assign (resid  3 and name h2') (resid  4 and name h5#) 3.0 0.5 1.5
assign (resid 10 and name h2') (resid 11 and name h5#) 3.0 0.5 1.5


!h2''(i) - MH(i+1)
assign (resid  4 and name h2'') (resid  5 and name h5#) 3.0 0.5 1.5
assign (resid 10 and name h2'') (resid 11 and name h5#) 3.0 0.5 1.5


!h5(i) - MH(i+1)
assign (resid  4 and name h5) (resid  5 and name h5#) 4.0 0.5 1.5
assign (resid 10 and name h5) (resid 11 and name h5#) 4.0 0.5 1.5


!H6/H8(i), MH(i+1)
assign (resid  4 and name h6) (resid  5 and name h5#) 3.0 0.5 1.5
assign (resid 10 and name h6) (resid 11 and name h5#) 3.0 0.5 1.5

!H6/H8(i), H5(i+1)


assign (resid  3 and name h8) (resid  4 and name h5) 4.0 0.5 1.0
assign (resid  5 and name h6) (resid  6 and name h5) 4.0 0.5 1.0
assign (resid  9 and name h8) (resid 10 and name h5) 4.0 0.5 1.0
assign (resid 11 and name h6) (resid 12 and name h5) 4.0 0.5 1.0


!labile protons

assign (resid  3 and name h1  ) (resid  3 and name hn' ) 3.0 0.5 1.0
assign (resid  3 and name hn' ) (resid  3 and name hn'') 2.4 0.6 0.6
assign (resid  3 and name h1  ) (resid 10 and name hn' ) 3.0 0.5 1.0
assign (resid  3 and name h1  ) (resid 10 and name hn'') 2.4 0.6 0.6
assign (resid  3 and name h1  ) (resid 10 and name h5  ) 4.0 0.5 1.0
assign (resid  3 and name h1  ) (resid  9 and name h1  ) 3.0 0.5 1.0
assign (resid  3 and name h1  ) (resid  4 and name hn'') 4.7 0.5 1.0
assign (resid  4 and name hn'') (resid  9 and name h1  ) 2.4 0.6 0.6
assign (resid  4 and name hn' ) (resid  4 and name h5  ) 2.4 0.6 0.6
assign (resid  4 and name hn'') (resid  4 and name h5  ) 3.0 0.5 0.6
assign (resid  4 and name hn' ) (resid  4 and name hn'') 2.4 0.6 0.6
assign (resid  4 and name hn' ) (resid  9 and name h1  ) 3.0 0.5 1.0
assign (resid  4 and name h5  ) (resid  9 and name h1  ) 4.0 0.5 1.0
assign (resid  5 and name h3  ) (resid  5 and name h5# ) 4.0 0.5 1.0
assign (resid  5 and name h3  ) (resid  8 and name h2  ) 3.0 0.5 1.0
assign (resid  5 and name h3  ) (resid  7 and name h1  ) 3.0 0.5 1.0
assign (resid  9 and name h1  ) (resid 10 and name hn'') 4.0 0.5 1.0
!assign (resid 10 and name hn' ) (resid 10 and name h5  ) 2.4 0.6 0.6
assign (resid 10 and name hn'') (resid 10 and name h5  ) 3.0 0.5 1.0
!hn' and hn'' switch the position for some reasons during calculation. 
assign (resid 10 and name hn' ) (resid 10 and name hn'') 2.4 0.6 0.6
  

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          H5'       GUA   1  -0.145  -6.729  -0.751
    2   2H5*    G   1          H5''      GUA   1   0.890  -6.447  -2.166
    3    H4*    G   1           H4'      GUA   1   2.666  -5.567  -0.706
    4    H3*    G   1           H3'      GUA   1   1.083  -6.835   1.346
    5    H1*    G   1           H1'      GUA   1   1.422  -2.872   0.912
    6    H8     G   1           H8       GUA   1  -1.790  -5.011   0.555
    7    H1     G   1           H1       GUA   1  -2.776   1.209   1.452
    8   1H2     G   1          HN'       GUA   1   0.684   1.436   1.574
    9   2H2     G   1          HN''      GUA   1  -0.854   2.266   1.659
   10    H5T    G   1           H5T      GUA   1   2.005  -7.936  -0.116
   11   1H2*    G   1          H2'       GUA   1   0.066  -5.072   2.286
   12   2H2*    G   1          H2''      GUA   1   1.662  -4.344   2.597
   13   1H5*    A   2          H5'       ADE   2   4.300  -3.813   2.028
   14   2H5*    A   2          H5''      ADE   2   5.524  -4.430   3.156
   15    H4*    A   2           H4'      ADE   2   5.434  -2.015   3.338
   16    H3*    A   2           H3'      ADE   2   4.969  -3.801   5.500
   17    H1*    A   2           H1'      ADE   2   2.806  -0.465   5.004
   18    H8     A   2           H8       ADE   2   1.487  -4.105   4.717
   19   1H6     A   2          HN'       ADE   2  -4.133  -1.594   4.675
   20   2H6     A   2          HN''      ADE   2  -3.227  -3.089   4.606
   21    H2     A   2           H2       ADE   2  -1.131   1.729   5.023
   22   1H2*    A   2          H2'       ADE   2   3.013  -3.065   6.334
   23   2H2*    A   2          H2''      ADE   2   3.830  -1.522   6.703
   24   1H5*    G   3          H5'       GUA   3   5.881   0.611   6.536
   25   2H5*    G   3          H5''      GUA   3   7.060   0.697   7.861
   26    H4*    G   3           H4'      GUA   3   5.374   2.434   8.164
   27    H3*    G   3           H3'      GUA   3   6.082   0.547  10.094
   28    H1*    G   3           H1'      GUA   3   2.347   1.581   9.500
   29    H8     G   3           H8       GUA   3   3.420  -2.021   8.713
   30    H1     G   3           H1       GUA   3  -2.808  -0.933   8.036
   31   1H2     G   3          HN'       GUA   3  -1.995   2.362   8.821
   32   2H2     G   3          HN''      GUA   3  -3.254   1.205   8.422
   33   1H2*    G   3          H2'       GUA   3   4.167  -0.702  10.155
   34   2H2*    G   3          H2''      GUA   3   3.601   0.643  11.179
   35   1H5*    C   4          H5'       CYT   4   4.517   4.624  11.384
   36   2H5*    C   4          H5''      CYT   4   4.715   5.302  13.011
   37    H4*    C   4           H4'      CYT   4   2.412   5.585  12.214
   38    H3*    C   4           H3'      CYT   4   3.109   4.087  14.633
   39    H1*    C   4           H1'      CYT   4   0.023   3.629  12.210
   40   1H4     C   4          HN'       CYT   4   0.956  -2.925  11.641
   41   2H4     C   4          HN''      CYT   4  -0.734  -2.622  11.307
   42    H5     C   4           H5       CYT   4   2.470  -1.221  12.334
   43    H6     C   4           H6       CYT   4   2.768   1.170  12.731
   44   1H2*    C   4          H2'       CYT   4   1.492   2.522  14.528
   45   2H2*    C   4          H2''      CYT   4   0.270   3.819  14.462
   46   1H5*    T   5          H5'       THY   5  -1.181   5.791  15.280
   47   2H5*    T   5          H5''      THY   5  -0.783   7.024  16.494
   48    H4*    T   5           H4'      THY   5  -2.921   5.933  17.025
   49    H3*    T   5           H3'      THY   5  -0.751   6.259  18.779
   50   1H2*    T   5          H2'       THY   5  -0.229   4.094  19.233
   51   2H2*    T   5          H2''      THY   5  -1.727   4.116  20.201
   52    H1*    T   5           H1'      THY   5  -2.918   2.960  18.650
   53    H3     T   5           H3       THY   5  -1.386  -1.122  17.688
   54   1H5M    T   5          H51       THY   5   2.963   1.763  18.168
   55   2H5M    T   5          H52       THY   5   2.954   0.323  17.123
   56   3H5M    T   5          H53       THY   5   2.636   1.929  16.427
   57    H6     T   5           H6       THY   5   0.703   3.180  17.874
   58   1H5*    C   6          H5'       CYT   6  -5.005   6.318  20.487
   59   2H5*    C   6          H5''      CYT   6  -5.398   7.076  22.043
   60    H4*    C   6           H4'      CYT   6  -6.313   4.830  22.006
   61    H3*    C   6           H3'      CYT   6  -4.233   5.635  23.896
   62    H1*    C   6           H1'      CYT   6  -4.993   2.085  22.384
   63   1H4     C   6          HN'       CYT   6   1.324   0.688  20.845
   64   2H4     C   6          HN''      CYT   6   0.364  -0.731  20.489
   65    H5     C   6           H5       CYT   6   0.370   2.744  21.682
   66    H6     C   6           H6       CYT   6  -1.698   3.875  22.323
   67    H3T    C   6           H3T      CYT   6  -6.528   5.581  24.256
   68   1H2*    C   6          H2'       CYT   6  -3.054   3.718  23.937
   69   2H2*    C   6          H2''      CYT   6  -4.531   2.868  24.471
   70   1H5*    G   7          H5'       GUA   7  -3.367 -10.257  22.160
   71   2H5*    G   7          H5''      GUA   7  -3.226 -11.491  20.891
   72    H4*    G   7           H4'      GUA   7  -5.060  -9.917  20.412
   73    H3*    G   7           H3'      GUA   7  -2.782 -10.421  18.664
   74    H1*    G   7           H1'      GUA   7  -4.729  -6.968  19.058
   75    H8     G   7           H8       GUA   7  -0.926  -7.514  18.852
   76    H1     G   7           H1       GUA   7  -2.615  -1.626  20.567
   77   1H2     G   7          HN'       GUA   7  -5.843  -2.888  20.680
   78   2H2     G   7          HN''      GUA   7  -4.789  -1.508  20.891
   79    H5T    G   7           H5T      GUA   7  -1.686  -9.113  20.921
   80   1H2*    G   7          H2'       GUA   7  -2.482  -8.370  17.800
   81   2H2*    G   7          H2''      GUA   7  -4.204  -8.317  17.333
   82   1H5*    A   8          H5'       ADE   8  -7.036  -9.718  17.129
   83   2H5*    A   8          H5''      ADE   8  -7.455 -10.199  15.472
   84    H4*    A   8           H4'      ADE   8  -8.274  -7.921  16.051
   85    H3*    A   8           H3'      ADE   8  -6.752  -8.686  13.743
   86    H1*    A   8           H1'      ADE   8  -6.384  -5.248  15.680
   87    H8     A   8           H8       ADE   8  -3.471  -7.793  15.332
   88   1H6     A   8          HN'       ADE   8   0.142  -3.102  17.036
   89   2H6     A   8          HN''      ADE   8   0.119  -4.764  16.490
   90    H2     A   8           H2       ADE   8  -4.125  -1.729  17.235
   91   1H2*    A   8          H2'       ADE   8  -5.109  -7.148  13.794
   92   2H2*    A   8          H2''      ADE   8  -6.374  -5.917  13.501
   93   1H5*    G   9          H5'       GUA   9 -10.033  -5.655  13.445
   94   2H5*    G   9          H5''      GUA   9 -11.245  -5.845  12.162
   95    H4*    G   9           H4'      GUA   9 -10.836  -3.472  12.628
   96    H3*    G   9           H3'      GUA   9 -10.510  -4.741  10.054
   97    H1*    G   9           H1'      GUA   9  -8.260  -1.752  11.437
   98    H8     G   9           H8       GUA   9  -7.009  -5.316  10.575
   99    H1     G   9           H1       GUA   9  -2.435  -0.929  11.099
  100   1H2     G   9          HN'       GUA   9  -5.007   1.283  11.754
  101   2H2     G   9          HN''      GUA   9  -3.287   1.029  11.568
  102   1H2*    G   9          H2'       GUA   9  -8.591  -3.807   9.358
  103   2H2*    G   9          H2''      GUA   9  -9.353  -2.205   9.514
  104   1H5*    C  10          H5'       CYT  10 -11.012  -0.369  10.564
  105   2H5*    C  10          H5''      CYT  10 -12.153   0.402   9.444
  106    H4*    C  10           H4'      CYT  10 -10.306   1.913   9.791
  107    H3*    C  10           H3'      CYT  10 -10.941   0.787   7.220
  108    H1*    C  10           H1'      CYT  10  -7.325   1.690   8.526
  109   1H4     C  10          HN'       CYT  10  -4.799  -4.304   7.149
  110   2H4     C  10          HN''      CYT  10  -3.461  -3.272   7.614
  111    H5     C  10           H5       CYT  10  -7.080  -3.550   7.105
  112    H6     C  10           H6       CYT  10  -8.584  -1.651   7.483
  113   1H2*    C  10          H2'       CYT  10  -8.892   0.157   6.539
  114   2H2*    C  10          H2''      CYT  10  -8.446   1.883   6.577
  115   1H5*    T  11          H5'       THY  11  -9.837   5.001   7.717
  116   2H5*    T  11          H5''      THY  11 -10.335   6.364   6.696
  117    H4*    T  11           H4'      THY  11  -7.947   6.498   7.093
  118    H3*    T  11           H3'      THY  11  -9.084   6.115   4.435
  119   1H2*    T  11          H2'       THY  11  -7.538   4.736   3.580
  120   2H2*    T  11          H2''      THY  11  -6.292   5.966   3.929
  121    H1*    T  11           H1'      THY  11  -5.587   4.907   5.799
  122    H3     T  11           H3       THY  11  -3.930   0.950   4.553
  123   1H5M    T  11          H51       THY  11  -8.787   0.530   2.902
  124   2H5M    T  11          H52       THY  11  -8.112  -0.871   3.766
  125   3H5M    T  11          H53       THY  11  -9.189   0.263   4.613
  126    H6     T  11           H6       THY  11  -8.392   2.684   4.731
  127   1H5*    C  12          H5'       CYT  12  -5.104   8.365   4.953
  128   2H5*    C  12          H5''      CYT  12  -5.011   9.749   3.846
  129    H4*    C  12           H4'      CYT  12  -2.840   8.624   4.014
  130    H3*    C  12           H3'      CYT  12  -4.256   9.139   1.593
  131    H1*    C  12           H1'      CYT  12  -2.168   5.819   2.271
  132   1H4     C  12          HN'       CYT  12  -7.317   1.781   1.105
  133   2H4     C  12          HN''      CYT  12  -5.866   0.801   1.118
  134    H5     C  12           H5       CYT  12  -7.298   4.161   1.490
  135    H6     C  12           H6       CYT  12  -5.889   6.101   1.965
  136    H3T    C  12           H3T      CYT  12  -1.486   8.724   2.146
  137   1H2*    C  12          H2'       CYT  12  -4.296   7.086   0.653
  138   2H2*    C  12          H2''      CYT  12  -2.520   7.217   0.518
  139    HA2  BLM  21           HA2      BLM  21  -6.277   7.686   6.355
  140    HA1  BLM  21           HA1      BLM  21  -7.190   9.001   6.913
  141    H2   BLM  21           H2       BLM  21  -4.957   6.410   7.679
  142    HNC  BLM  21           HNC      BLM  21  -4.068   6.555  11.633
  143    H3E  BLM  21           H3E      BLM  21  -5.501   5.498   9.676
  144    H3X  BLM  21           H3X      BLM  21  -5.832   7.060  10.375
  145    HB1  BLM  21           HB1      BLM  21  -3.589   8.705   8.007
  146    HB2  BLM  21           HB2      BLM  21  -2.952   7.266   7.721
  147    HD2  BLM  21           HD2      BLM  21  -4.799   2.507   7.601
  148    HD1  BLM  21           HD1      BLM  21  -5.745   3.898   7.397
  149    H5E  BLM  21           H5E      BLM  21  -3.512   2.984  10.120
  150    H5X  BLM  21           H5X      BLM  21  -4.962   3.941  10.361
  151    H6   BLM  21           H6       BLM  21  -2.898   4.723  11.612
  152    HF2  BLM  21           HF2      BLM  21   0.690   2.559   8.555
  153    HF1  BLM  21           HF1      BLM  21   1.969   3.649   8.317
  154    HAA  BLM  21           HAA      BLM  21   2.617   5.314   8.062
  155    HAB  BLM  21           HAB      BLM  21   2.465   6.894   8.828
  156    HAC  BLM  21           HAC      BLM  21   1.878   6.652   7.184
  157    H13  BLM  21           H13      BLM  21  -0.058  10.741   8.953
  158    H14  BLM  21           H14      BLM  21  -1.806  12.227   9.802
  159    H28  BLM  21           H28      BLM  21  -3.563  12.511  11.803
  160    H29  BLM  21           H29      BLM  21  -4.747   8.476  12.268
  161    HNI  BLM  21           HNI      BLM  21  -5.110  10.848  13.142
  162    HNK  BLM  21           HNK      BLM  21  -0.237   8.718  11.557
  163    H34  BLM  21           H34      BLM  21  -1.746   9.787  12.841
  164    HO2  BLM  21           HO2      BLM  21   0.783   9.063  15.897
  165    H31  BLM  21           H31      BLM  21   1.069  10.759  13.299
  166    HBA  BLM  21           HBA      BLM  21   1.820   7.930  13.741
  167    HBB  BLM  21           HBB      BLM  21   2.861   9.344  13.585
  168    HBC  BLM  21           HBC      BLM  21   2.264   8.525  12.142
  169    H33  BLM  21           H33      BLM  21  -0.276   8.226  14.241
  170    HCB  BLM  21           HCB      BLM  21  -2.345  11.569  15.016
  171    HCC  BLM  21           HCC      BLM  21  -1.849  11.966  13.372
  172    HCA  BLM  21           HCA      BLM  21  -0.633  11.703  14.619
  173    HNL  BLM  21           HNL      BLM  21  -2.544   7.710  13.290
  174    H37  BLM  21           H37      BLM  21  -3.758   6.945  15.777
  175    H38  BLM  21           H38      BLM  21  -5.695   7.965  13.682
  176    HO3  BLM  21           HO3      BLM  21  -4.433   9.249  15.642
  177    HDB  BLM  21           HDB      BLM  21  -6.757   6.163  14.753
  178    HDC  BLM  21           HDC      BLM  21  -7.281   7.553  15.703
  179    HDA  BLM  21           HDA      BLM  21  -5.988   6.514  16.301
  180    HNM  BLM  21           HNM      BLM  21  -3.156   4.849  15.417
  181    H2E  BLM  21           H2E      BLM  21  -5.150   2.174  14.474
  182    H2X  BLM  21           H2X      BLM  21  -4.117   2.748  15.782
  183    H1E  BLM  21           H1E      BLM  21  -2.524   3.188  13.588
  184    H1X  BLM  21           H1X      BLM  21  -4.129   3.500  12.927
  185    H44  BLM  21           H44      BLM  21  -0.653  -0.728  14.963
  186    H47  BLM  21           H47      BLM  21  -3.951  -5.205  13.173
  187    HNP  BLM  21           HNP      BLM  21  -2.020  -5.365  10.974
  188   1H50  BLM  21          H501      BLM  21   0.016  -7.334  11.838
  189   2H50  BLM  21          H502      BLM  21   0.472  -6.263  10.514
  190   1H51  BLM  21          H511      BLM  21  -2.141  -7.346   9.982
  191   2H51  BLM  21          H512      BLM  21  -0.661  -7.534   9.044
  192   1H52  BLM  21          H521      BLM  21  -0.993  -9.747   9.605
  193   2H52  BLM  21          H522      BLM  21  -0.086  -9.248  11.031
  194   1H55  BLM  21          H551      BLM  21  -4.156  -9.077   9.560
  195   2H55  BLM  21          H552      BLM  21  -3.433 -10.186   9.988
  196   3H55  BLM  21          H553      BLM  21  -3.773  -8.383  10.705
  197   1H54  BLM  21          H541      BLM  21  -3.171  -7.567  12.695
  198   2H54  BLM  21          H542      BLM  21  -1.527  -8.005  13.157
  199   3H54  BLM  21          H543      BLM  21  -2.894  -8.912  13.801
  200   HO59  BLM  21          HO59      BLM  21  -6.683  10.254   8.441
  201   HO58  BLM  21          HO58      BLM  21  -3.331   9.580   6.092
  202   1H61  BLM  21          H611      BLM  21  -5.077  13.732   6.317
  203   2H61  BLM  21          H612      BLM  21  -5.741  14.736   7.602
  204   HO61  BLM  21          HO61      BLM  21  -6.994  12.299   7.310
  205    H60  BLM  21           H60      BLM  21  -5.415  13.030   9.246
  206    H63  BLM  21           H63      BLM  21  -1.624  12.500   7.499
  207    H57  BLM  21           H57      BLM  21  -3.510  12.750   5.788
  208    H58  BLM  21           H58      BLM  21  -5.262  11.227   5.760
  209    H59  BLM  21           H59      BLM  21  -4.688  10.757   8.682
  210    H69  BLM  21           H69      BLM  21  -1.619  13.682   5.162
  211    H68  BLM  21           H68      BLM  21  -0.198  14.511   3.506
  212    H67  BLM  21           H67      BLM  21  -1.410  12.436   1.709
  213    H65  BLM  21           H65      BLM  21  -3.002  14.393   3.412
  214    H64  BLM  21           H64      BLM  21  -1.493  11.050   3.656
  215   HO67  BLM  21          HO67      BLM  21  -2.171  14.698   0.928
  216   HO69  BLM  21          HO69      BLM  21   0.783  12.343   4.935
  217   1HNQ  BLM  21          HNQ1      BLM  21   2.169  14.344   0.641
  218   2HNQ  BLM  21          HNQ2      BLM  21   0.499  14.368   0.959
  219   HO66  BLM  21          HO66      BLM  21  -4.287  14.907   0.203
  220   1H66  BLM  21          H661      BLM  21  -4.916  13.831   2.035
  221   2H66  BLM  21          H662      BLM  21  -3.954  12.698   1.084
  222    HO2  PEO  23           HO2      PEO  23  -0.902   6.438  13.075