*HEADER   RIBONUCLEIC ACID                        06-MAY-97   1AJL    
*TITLE    FIVE-NUCLEOTIDE BULGE LOOP FROM TETRAHYMENA THERMOPHILA     
*TITLE   2 GROUP I INTRON, NMR, 1 STRUCTURE                           
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: RNA (GGUAAUAAGCUC\:GAGUACC);                     
*COMPND  3 CHAIN: A, B;                                               
*COMPND  4 ENGINEERED: YES;                                           
*COMPND  5 OTHER_DETAILS: FIVE-NUCLEOTIDE BULGE                       
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: TETRAHYMENA THERMOPHILA;              
*SOURCE  3 OTHER_DETAILS: IN VITRO TRANSCRIPT FROM OLIGONUCLEOTIDE    
*SOURCE  4 TEMPLATE USING T7 RNA POLYMERASE                           
*KEYWDS   RNA BULGE LOOP, GROUP I INTRON, RIBONUCLEIC ACID            
*EXPDTA   NMR, 1 STRUCTURE                                            
*AUTHOR   K.J.LUEBKE,S.M.LANDRY,I.TINOCO JUNIOR                       
*REVDAT  1   07-JUL-97 1AJL    0                                      

{Distance Constraints}


{constrain base pair hydrogen bonds}

assign (residue 2 and name h1)(residue 24 and name n3)1.9 0.1 0.1
assign (residue 2 and name h21)(residue 24 and name o2)2.0 0.1 0.1
assign (residue 2 and name o6)(residue 24 and name h41)1.7 0.1 0.1
assign (residue 2 and name h21)(residue 24 and name n3)3.0 0.1 0.1

assign (residue 3 and name h1)(residue 23 and name n3)1.9 0.1 0.1
assign (residue 3 and name h21)(residue 23 and name o2)2.0 0.1 0.1
assign (residue 3 and name o6)(residue 23 and name h41)1.7 0.1 0.1
assign (residue 3 and name h21)(residue 23 and name n3)3.0 0.1 0.1

assign (residue 11 and name n3)(residue 20 and name h1)1.9 0.1 0.1
assign (residue 11 and name o2)(residue 20 and name h21)2.0 0.1 0.1
assign (residue 11 and name h41)(residue 20 and name o6)1.7 0.1 0.1
assign (residue 11 and name n3)(residue 20 and name h21)3.0 0.1 0.1

assign (residue 13 and name n3)(residue 18 and name h1)1.9 0.1 0.1
assign (residue 13 and name o2)(residue 18 and name h21)2.0 0.1 0.1
assign (residue 13 and name h41)(residue 18 and name o6)1.7 0.1 0.1
assign (residue 13 and name n3)(residue 18 and name h21)3.0 0.1 0.1

assign (residue 12 and name h3)(residue 19 and name n1)1.9 0.1 0.1
assign (residue 12 and name o4)(residue 19 and name h61)1.8 0.1 0.1
assign (residue 12 and name o2)(residue 19 and name h2)3.2 0.1 0.1
assign (residue 12 and name h3)(residue 19 and name h2)2.9 0.1 0.1

assign (residue 10 and name o6)(residue 21 and name h3)1.9 0.1 0.1
assign (residue 10 and name h1)(residue 21 and name o2)1.8 0.1 0.1
assign (residue 10 and name o6)(residue 21 and name o2)3.7 0.1 0.1 
assign (residue 10 and name n1)(residue 21 and name n3)3.7 0.1 0.1
assign (residue 10 and name h1)(residue 21 and name h3)2.6 0.1 0.1

{ to keep base pairs planar and A-form}

assign (residue 2 and name o6)(residue 3 and name o6) 3.0 0.0 3.5
assign (residue 2 and name h22)(residue 3 and name h22) 3.0 0.0 3.5
assign (residue 2 and name h1)(residue 23 and name h41) 3.0 0.0 3.5
assign (residue 3 and name h1)(residue 24 and name h41) 3.0 0.0 3.5
assign (residue 12 and name h3)(residue 20 and name h22) 3.0 0.0 3.5
assign (residue 19 and name h61)(residue 11 and name h41) 3.0 0.0 3.5
assign (residue 19 and name h61)(residue 13 and name h41) 3.0 0.0 3.5

assign (residue 23 and name h42)(residue 24 and name h42) 3.0 0.0 3.5
assign (residue 18 and name h21)(residue 19 and name h2) 3.0 0.0 3.5
assign (residue 18 and name h1)(residue 19 and name h2) 3.0 0.0 3.5
assign (residue 18 and name h1)(residue 19 and name h61) 3.0 0.0 3.5
assign (residue 19 and name h61)(residue 20 and name h1) 3.0 0.0 3.5
assign (residue 11 and name h41)(residue 12 and name h3) 3.0 0.0 3.5

{water noesy peaks}

assign (residue 23 and name h5)(residue 23 and name h41)1.8 0.0 3.2
assign (residue 23 and name h5)(residue 23 and name h42)1.8 0.0 3.2
assign (residue 3 and name h1)(residue 23 and name h41)1.8 0.0 3.2
assign (residue 3 and name h1)(residue 23 and name h42) 1.8 0.0 3.2
assign (residue 11 and name h5)(residue 11 and name h41)1.8 0.0 3.2 
assign (residue 11 and name h5)(residue 11 and name h42)1.8 0.0 3.2
assign (residue 20 and name h1)(residue 11 and name h41)1.8 0.0 3.2 
assign (residue 20 and name h1)(residue 11 and name h42)1.8 0.0 3.2
assign (residue 13 and name h5)(residue 13 and name h41)1.8 0.0 3.2
assign (residue 13 and name h5)(residue 13 and name h42)1.8 0.0 3.2
assign (residue 24 and name h5)(residue 24 and name h41)1.8 0.0 3.2
assign (residue 24 and name h5)(residue 24 and name h42)1.8 0.0 3.2
assign (residue 2 and name h1)(residue 24 and name h41) 1.8 0.0 3.2
assign (residue 2 and name h1)(residue 24 and name h42) 1.8 0.0 3.2
assign (residue 12 and name h3)(residue 13 and name h41) 1.8 0.0 3.2
assign (residue 12 and name h3)(residue 13 and name h42) 1.8 0.0 3.2
assign (residue 2 and name h1)(residue 2 and name h21) 1.8 0.0 3.2
assign (residue 2 and name h1)(residue 2 and name h22) 1.8 0.0 3.2
assign (residue 18 and name h1)(residue 18 and name h21) 1.8 0.0 3.2
assign (residue 18 and name h1)(residue 18 and name h22) 1.8 0.0 3.2
assign (residue 18 and name h1)(residue 13 and name h41) 1.8 0.0 3.2
assign (residue 18 and name h1)(residue 13 and name h42) 1.8 0.0 3.2
assign (residue 12 and name h3)(residue 19 and name h61) 1.8 0.0 3.2
assign (residue 12 and name h3)(residue 19 and name h62) 1.8 0.0 3.2

{noesy aromatic/sugar region }

assign (residue 7 and name h4')(residue 8 and name h8)2.0 0.0 2.0
assign (residue 7 and name h6)(residue 7 and name h2'')1.8 0.0 1.2
assign (residue 4 and name h6)(residue 3 and name h2'')1.8 0.0 1.2
assign (residue 10 and name h8)(residue 9 and name h2'')1.8 0.0 1.2
assign (residue 9 and name h8)(residue 9 and name h2'')1.8 0.0 1.2
assign (residue 12 and name h6)(residue 11 and name h2'')1.8 0.0 1.2
assign (residue 12 and name h6)(residue 12 and name h2'')1.8 0.0 1.2
assign (residue 5 and name h8)(residue 4 and name h2'')1.8 0.0 1.2
assign (residue 5 and name h8)(residue 5 and name h2'')2.0 0.2 2.0
assign (residue 11 and name h6)(residue 10 and name h2'')1.8 0.0 1.2
assign (residue 13 and name h6)(residue 12 and name h2'')1.8 0.0 1.2
assign (residue 24 and name h6)(residue 23 and name h2'')1.8 0.0 1.2
assign (residue 21 and name h6)(residue 20 and name h2'')2.0 0.2 2.0  {overlap}
assign (residue 8 and name h8)(residue 8 and name h2'')2.0 0.2 2.0  {overlap}
assign (residue 8 and name h2'')(residue 9 and name h8)1.8 0.0 1.2
assign (residue 3 and name h8)(residue 2 and name h2'')1.8 0.0 1.2
assign (residue 2 and name h8)(residue 2 and name h2'')1.8 0.0 1.2
assign (residue 20 and name h3')(residue 20 and name h8)1.8 0.0 1.2
assign (residue 20 and name h8)(residue 19 and name h2'')2.0 0.0 2.0
assign (residue 22 and name h8)(residue 22 and name h2'')2.0 0.2 2.0
assign (residue 22 and name h8)(residue 22 and name h3')1.8 0.0 1.2
assign (residue 6 and name h8)(residue 5 and name h2'')1.8 0.0 1.2
assign (residue 6 and name h8)(residue 6 and name h2'')1.8 0.0 1.2
assign (residue 7 and name h6)(residue 6 and name h2'')2.0 0.0 2.0
assign (residue 10 and name h8)(residue 10 and name h2'')2.0 0.2 2.0
assign (residue 23 and name h6)(residue 22 and name h2'')2.0 0.0 2.0
assign (residue 22 and name h8)(residue 21 and name h2'')2.0 0.0 2.0
assign (residue 9 and name h8)(residue 9 and name h3')2.0 0.0 2.0
assign (residue 3 and name h8)(residue 3 and name h2'')2.0 0.0 2.0
assign (residue 9 and name h8)(residue 9 and name h4')3.0 0.5 2.0
assign (residue 4 and name h6)(residue 4 and name h2'')2.0 0.0 2.0


assign (residue 19 and name h8)(residue 18 and name h2'')1.8 0.0 1.2
assign (residue 19 and name h8)(residue 19 and name h2'')1.8 0.0 1.2
assign (residue 18 and name h8)(residue 18 and name h2'')2.0 0.0 2.0
assign (residue 9 and name h8)(residue 8 and name h3')3.0 0.5 2.0
assign (residue 23 and name h6)(residue 23 and name h3')1.8 0.0 1.2
assign (residue 23 and name h6)(residue 23 and name h2'')1.8 0.0 1.2
assign (residue 7 and name h6)(residue 7 and name h4')3.0 0.5 2.0
assign (residue 20 and name h8)(residue 20 and name h2'')2.0 0.0 2.0
assign (residue 6 and name h8)(residue 6 and name h3')2.0 0.0 2.0
assign (residue 6 and name h8)(residue 5 and name h3')3.0 0.5 2.0
assign (residue 21 and name h6)(residue 20 and name h3')1.8 0.0 1.2
assign (residue 12 and name h6)(residue 11 and name h3')2.0 0.0 2.0
assign (residue 12 and name h6)(residue 12 and name h3')3.0 0.5 2.0 
assign (residue 13 and name h6)(residue 13 and name h3')2.0 0.0 2.0
assign (residue 4 and name h6)(residue 3 and name h3')1.8 0.0 1.2
assign (residue 11 and name h6)(residue 11 and name h3')2.0 0.0 2.0
assign (residue 24 and name h6)(residue 24 and name h2'')2.0 0.0 2.0
assign (residue 24 and name h6)(residue 23 and name h3')2.0 0.0 2.0
assign (residue 24 and name h6)(residue 24 and name h3')2.0 0.0 2.0
assign (residue 13 and name h6)(residue 13 and name h2'')3.0 0.5 2.0

{noesy aromatic/h1' region}

assign (residue 5 and name h2)(residue 22 and name h1')2.0 0.0 2.0
assign (residue 5 and name h2)(residue 6 and name h1')2.0 0.0 2.0
assign (residue 7 and name h6)(residue 7 and name h1')2.0 0.0 2.0
assign (residue 22 and name h2)(residue 5 and name h1')1.8 0.0 1.2
assign (residue 22 and name h2)(residue 23 and name h1')1.8 0.0 1.2
assign (residue 2 and name h8)(residue 2 and name h1')3.0 0.5 2.0
assign (residue 19 and name h2)(residue 20 and name h1')1.8 0.0 1.2
assign (residue 19 and name h2)(residue 13 and name h1')2.0 0.0 2.0
assign (residue 21 and name h1')(residue 21 and name h6)2.0 0.0 2.0 
assign (residue 19 and name h1')(residue 19 and name h8)2.0 0.0 2.0
assign (residue 22 and name h1')(residue 22 and name h8)2.0 0.0 2.0
assign (residue 9 and name h1')(residue 9 and name h8)2.0 0.0 2.0
assign (residue 9 and name h1')(residue 10 and name h8)2.0 0.0 2.0
assign (residue 10 and name h1')(residue 10 and name h8)2.0 0.2 2.0
assign (residue 5 and name h1')(residue 5 and name h8)2.0 0.0 2.0
assign (residue 12 and name h1')(residue 12 and name h6)2.0 0.2 2.0
assign (residue 13 and name h1')(residue 13 and name h6)2.0 0.2 2.0
assign (residue 24 and name h1')(residue 24 and name h6)2.0 0.0 2.0
assign (residue 8 and name h1')(residue 8 and name h8)2.0 0.2 2.0
assign (residue 3 and name h1')(residue 3 and name h8)3.0 0.5 2.0
assign (residue 20 and name h1')(residue 20 and name h8)3.0 0.5 2.0
assign (residue 4 and name h1')(residue 4 and name h6)3.0 0.5 2.0
assign (residue 19 and name h1')(residue 20 and name h8)3.0 0.5 2.0
assign (residue 20 and name h1')(residue 21 and name h6)3.0 0.5 2.0
assign (residue 22 and name h1')(residue 23 and name h6)3.0 0.5 2.0
assign (residue 23 and name h1')(residue 23 and name h6)3.0 0.5 2.0
assign (residue 10 and name h1')(residue 11 and name h6)3.0 0.5 2.0
assign (residue 11 and name h1')(residue 12 and name h6)3.0 0.5 2.0
assign (residue 12 and name h1')(residue 13 and name h6)3.0 0.5 2.0
assign (residue 2 and name h1')(residue 3 and name h8)3.0 0.5 2.0
assign (residue 3 and name h1')(residue 4 and name h6)3.0 0.5 2.0
assign (residue 4 and name h1')(residue 5 and name h8)3.0 0.5 2.0
assign (residue 5 and name h1')(residue 6 and name h8)3.0 0.5 2.0
assign (residue 6 and name h1')(residue 6 and name h8)3.0 0.5 2.0
assign (residue 6 and name h1')(residue 7 and name h6)3.0 0.5 2.0
assign (residue 8 and name h1')(residue 9 and name h8)2.0 0.2 2.5
assign (residue 9 and name h2)(residue 10 and name h1')2.0 0.0 2.0
assign (residue 21 and name h1')(residue 22 and name h8)3.0 0.5 3.0
assign (residue 11 and name h1')(residue 11 and name h6)3.0 0.5 2.0
assign (residue 23 and name h1')(residue 24 and name h6)3.0 0.5 2.0
assign (residue 22 and name h1')(residue 22 and name h2)3.0 0.5 3.0

assign (residue 8 and name h2)(residue 9 and name h1')2.0 0.0 2.0

{1dnoe's}

assign (residue 18 and name h1)(residue 12 and name h3)4 1 1
assign (residue 12 and name h3)(residue 20 and name h1)4 1 1
assign (residue 20 and name h1)(residue 10 and name h1)4 1 1
assign (residue 20 and name h1)(residue 21 and name h3)3 1 1.5
assign (residue 2 and name h1)(residue 3 and name h1)3 1 1.5


{400ms noesy aromatic/aromatic }

assign (residue 3 and name h8)(residue 4 and name h6)3.0 0.5 3.0
assign (residue 4 and name h6)(residue 5 and name h8)3.0 0.5 3.0
assign (residue 5 and name h8)(residue 6 and name h8)3.0 0.5 3.0
assign (residue 6 and name h8)(residue 7 and name h6)3.0 0.5 3.0
assign (residue 18 and name h8)(residue 19 and name h8)3.0 0.5 3.0
assign (residue 19 and name h8)(residue 20 and name h8)3.0 0.5 3.0
assign (residue 20 and name h8)(residue 21 and name h6)3.0 0.5 3.0
assign (residue 22 and name h8)(residue 23 and name h6)3.0 0.5 3.0
assign (residue 9 and name h8)(residue 10 and name h8)3.0 0.5 3.0


{400ms noesy aromatic/h5's }


assign (residue 12 and name h6)(residue 13 and name h5)3.0 0.5 3.0
assign (residue 20 and name h8)(residue 21 and name h5)3.0 0.5 3.0
assign (residue 6 and name h8)(residue 7 and name h5)3.0 0.5 3.0
assign (residue 22 and name h8)(residue 23 and name h5)3.0 0.5 3.0
assign (residue 3 and name h8)(residue 4 and name h5)3.0 0.5 3.0

{h5/sugars}

assign (residue 23 and name h5)(residue 22 and name h2'')2.0 0.0 2.0 
assign (residue 4 and name h5)(residue 3 and name h3')3.0 0.5 2.0
assign (residue 4 and name h5)(residue 3 and name h2'')3.0 0.5 3.0 
assign (residue 7 and name h5)(residue 7 and name h2'')3.0 0.5 2.0 
assign (residue 13 and name h5)(residue 13 and name h3')3.0 0.5 2.0
assign (residue 13 and name h5)(residue 12 and name h3')3.0 0.5 2.0
assign (residue 13 and name h5)(residue 12 and name h2'')2.0 0.0 2.0 
assign (residue 11 and name h5)(residue 10 and name h2'')2.0 0.0 2.0
assign (residue 21 and name h5)(residue 20 and name h2'')2.0 0.0 2.0
assign (residue 24 and name h5)(residue 23 and name h2'')3.0 0.5 2.0 {overlap}
assign (residue 21 and name h5)(residue 20 and name h3')3.0 0.5 2.0 {20deg}
assign (residue 23 and name h5)(residue 22 and name h3')3.0 0.5 3.0 

assign (residue 11 and name h5)(residue 10 and name h3')2.0 0.0 2.0
assign (residue 12 and name h5)(residue 11 and name h2'')3.0 0.5 2.0 {20deg}
assign (residue 12 and name h5)(residue 11 and name h3')3.0 0.5 2.0 {20deg}
assign (residue 24 and name h5)(residue 23 and name h3')3.0 0.5 2.0  {20deg}

assign (residue 23 and name h5)(residue 22 and name h1')3.0 0.5 3.0

{negative constraints}

assign (residue 7 and name h5)(residue 5 and name h2) 6 1 60 
assign (residue 7 and name h1')(residue 9 and name h8) 6 1 60
assign (residue 7 and name h5)(residue 5 and name h8) 6 1 60
assign (residue 7 and name h5)(residue 5 and name h2'') 6 1 60 
assign (residue 7 and name h5')(residue 8 and name h2) 6 1 60
assign (residue 7 and name h5'')(residue 8 and name h2) 6 1 60

assign (residue 3 and name h8)(residue 4 and name h3') 6 1 60 
assign (residue 21 and name h3')(residue 22 and name h3') 6 1 60
assign (residue 5 and name h2)(residue 6 and name h2) 6 1 60
assign (residue 6 and name h2)(residue 20 and name h3') 6 1 60 
assign (residue 6 and name h2)(residue 21 and name h6) 6 1 60
assign (residue 6 and name h2)(residue 21 and name h5) 6 1 60  
assign (residue 5 and name h2)(residue 6 and name h8) 6 1 60
assign (residue 5 and name h2)(residue 6 and name h2'') 6 1 60 
assign (residue 6 and name h1')(residue 7 and name h5) 6 1 60
assign (residue 7 and name h1')(residue 8 and name h8) 6 1 60  

assign (residue 5 and name h8)(residue 7 and name h5) 6 1 60 
assign (residue 6 and name h2)(residue 7 and name h5) 6 1 60
assign (residue 6 and name h2'')(residue 5 and name h2) 6 1 60
assign (residue 7 and name h5)(residue 5 and name h2) 6 1 60 
assign (residue 7 and name h5)(residue 6 and name h1') 6 1 60
assign (residue 21 and name h5)(residue 7 and name h5) 6 1 60  
assign (residue 22 and name h3')(residue 21 and name h3') 6 1 60

assign (residue 8 and name h2)(residue 9 and name h8) 6 1 60
assign (residue 8 and name h2)(residue 9 and name h2'') 6 1 60
assign (residue 8 and name h2)(residue 10 and name h8) 6 1 60
assign (residue 9 and name h1')(residue 10 and name h1') 6 1 60



constraints
    dihedral angle
      reset
{ 2ms4a.dihed beta, epsilon, delta, gamma and alpha and zeta}
{ keep amino groups in the plane of the base }

assign (residue 2 and name h22) (residue 2 and name n2)
       (residue 2 and name c2) (residue 2 and name n3) 10 0 5 2
assign (residue 3 and name h22) (residue 3 and name n2)
       (residue 3 and name c2) (residue 3 and name n3) 10 0 5 2
assign (residue 5 and name h62) (residue 5 and name n6)
       (residue 5 and name c6) (residue 5 and name c5) 10 0 5 2
assign (residue 6 and name h62) (residue 6 and name n6)
       (residue 6 and name c6) (residue 6 and name c5) 10 0 5 2
assign (residue 8 and name h62) (residue 8 and name n6)
       (residue 8 and name c6) (residue 8 and name c5) 10 0 5 2
assign (residue 9 and name h62) (residue 9 and name n6)
       (residue 9 and name c6) (residue 9 and name c5) 10 0 5 2
assign (residue 10 and name h22) (residue 10 and name n2)
       (residue 10 and name c2) (residue 10 and name n3) 10 0 5 2
assign (residue 11 and name h42) (residue 11 and name n4)
       (residue 11 and name c4) (residue 11 and name c5) 10 0 5 2
assign (residue 13 and name h42) (residue 13 and name n4)
       (residue 13 and name c4) (residue 13 and name c5) 10 0 5 2
assign (residue 18 and name h22) (residue 18 and name n2)
       (residue 18 and name c2) (residue 18 and name n3) 10 0 5 2
assign (residue 19 and name h62) (residue 19 and name n6)
       (residue 19 and name c6) (residue 19 and name c5) 10 0 5 2
assign (residue 20 and name h22) (residue 20 and name n2)
       (residue 20 and name c2) (residue 20 and name n3) 10 0 5 2
assign (residue 22 and name h62) (residue 22 and name n6)
       (residue 22 and name c6) (residue 22 and name c5) 10 0 5 2
assign (residue 23 and name h42) (residue 23 and name n4)
       (residue 23 and name c4) (residue 23 and name c5) 10 0 5 2
assign (residue 24 and name h42) (residue 24 and name n4)
       (residue 24 and name c4) (residue 24 and name c5) 10 0 5 2


{ make some nucleotides 3'-endo }
{      modified to restrain vo, v1, v2, and v3 instead of delta }

assign (residue 2 and name c4') (residue 2 and name o4')
       (residue 2 and name c1') (residue 2 and name c2') 2 0 5 2
assign (residue 2 and name o4') (residue 2 and name c1')
       (residue 2 and name c2') (residue 2 and name c3') 2 -22 5 2
assign (residue 2 and name c1') (residue 2 and name c2')
       (residue 2 and name c3') (residue 2 and name c4') 2 36 5 2
assign (residue 2 and name c2') (residue 2 and name c3')
       (residue 2 and name c4') (residue 2 and name o4') 2 -36 5 2

assign (residue 3 and name c4') (residue 3 and name o4')
       (residue 3 and name c1') (residue 3 and name c2') 2 0 5 2
assign (residue 3 and name o4') (residue 3 and name c1')
       (residue 3 and name c2') (residue 3 and name c3') 2 -22 5 2
assign (residue 3 and name c1') (residue 3 and name c2')
       (residue 3 and name c3') (residue 3 and name c4') 2 36 5 2
assign (residue 3 and name c2') (residue 3 and name c3')
       (residue 3 and name c4') (residue 3 and name o4') 2 -36 5 2

assign (residue 4 and name c4') (residue 4 and name o4')
       (residue 4 and name c1') (residue 4 and name c2') 2 0 5 2
assign (residue 4 and name o4') (residue 4 and name c1')
       (residue 4 and name c2') (residue 4 and name c3') 2 -22 5 2
assign (residue 4 and name c1') (residue 4 and name c2')
       (residue 4 and name c3') (residue 4 and name c4') 2 36 5 2
assign (residue 4 and name c2') (residue 4 and name c3')
       (residue 4 and name c4') (residue 4 and name o4') 2 -36 5 2

assign (residue 5 and name c4') (residue 5 and name o4')
       (residue 5 and name c1') (residue 5 and name c2') 2 0 5 2
assign (residue 5 and name o4') (residue 5 and name c1')
       (residue 5 and name c2') (residue 5 and name c3') 2 -22 5 2
assign (residue 5 and name c1') (residue 5 and name c2')
       (residue 5 and name c3') (residue 5 and name c4') 2 36 5 2
assign (residue 5 and name c2') (residue 5 and name c3')
       (residue 5 and name c4') (residue 5 and name o4') 2 -36 5 2

assign (residue 10 and name c4') (residue 10 and name o4')
       (residue 10 and name c1') (residue 10 and name c2') 2 0 5 2
assign (residue 10 and name o4') (residue 10 and name c1')
       (residue 10 and name c2') (residue 10 and name c3') 2 -22 5 2
assign (residue 10 and name c1') (residue 10 and name c2')
       (residue 10 and name c3') (residue 10 and name c4') 2 36 5 2
assign (residue 10 and name c2') (residue 10 and name c3')
       (residue 10 and name c4') (residue 10 and name o4') 2 -36 5 2

assign (residue 11 and name c4') (residue 11 and name o4')
       (residue 11 and name c1') (residue 11 and name c2') 2 0 5 2
assign (residue 11 and name o4') (residue 11 and name c1')
       (residue 11 and name c2') (residue 11 and name c3') 2 -22 5 2
assign (residue 11 and name c1') (residue 11 and name c2')
       (residue 11 and name c3') (residue 11 and name c4') 2 36 5 2
assign (residue 11 and name c2') (residue 11 and name c3')
       (residue 11 and name c4') (residue 11 and name o4') 2 -36 5 2

assign (residue 12 and name c4') (residue 12 and name o4')
       (residue 12 and name c1') (residue 12 and name c2') 2 0 5 2
assign (residue 12 and name o4') (residue 12 and name c1')
       (residue 12 and name c2') (residue 12 and name c3') 2 -22 5 2
assign (residue 12 and name c1') (residue 12 and name c2')
       (residue 12 and name c3') (residue 12 and name c4') 2 36 5 2
assign (residue 12 and name c2') (residue 12 and name c3')
       (residue 12 and name c4') (residue 12 and name o4') 2 -36 5 2

assign (residue 13 and name c4') (residue 13 and name o4')
       (residue 13 and name c1') (residue 13 and name c2') 2 0 5 2
assign (residue 13 and name o4') (residue 13 and name c1')
       (residue 13 and name c2') (residue 13 and name c3') 2 -22 5 2
assign (residue 13 and name c1') (residue 13 and name c2')
       (residue 13 and name c3') (residue 13 and name c4') 2 36 5 2
assign (residue 13 and name c2') (residue 13 and name c3')
       (residue 13 and name c4') (residue 13 and name o4') 2 -36 5 2

assign (residue 18 and name c4') (residue 18 and name o4')
       (residue 18 and name c1') (residue 18 and name c2') 2 0 5 2
assign (residue 18 and name o4') (residue 18 and name c1')
       (residue 18 and name c2') (residue 18 and name c3') 2 -22 5 2
assign (residue 18 and name c1') (residue 18 and name c2')
       (residue 18 and name c3') (residue 18 and name c4') 2 36 5 2
assign (residue 18 and name c2') (residue 18 and name c3')
       (residue 18 and name c4') (residue 18 and name o4') 2 -36 5 2

assign (residue 19 and name c4') (residue 19 and name o4')
       (residue 19 and name c1') (residue 19 and name c2') 2 0 5 2
assign (residue 19 and name o4') (residue 19 and name c1')
       (residue 19 and name c2') (residue 19 and name c3') 2 -22 5 2
assign (residue 19 and name c1') (residue 19 and name c2')
       (residue 19 and name c3') (residue 19 and name c4') 2 36 5 2
assign (residue 19 and name c2') (residue 19 and name c3')
       (residue 19 and name c4') (residue 19 and name o4') 2 -36 5 2

assign (residue 20 and name c4') (residue 20 and name o4')
       (residue 20 and name c1') (residue 20 and name c2') 2 0 5 2
assign (residue 20 and name o4') (residue 20 and name c1')
       (residue 20 and name c2') (residue 20 and name c3') 2 -22 5 2
assign (residue 20 and name c1') (residue 20 and name c2')
       (residue 20 and name c3') (residue 20 and name c4') 2 36 5 2
assign (residue 20 and name c2') (residue 20 and name c3')
       (residue 20 and name c4') (residue 20 and name o4') 2 -36 5 2

assign (residue 22 and name c4') (residue 22 and name o4')
       (residue 22 and name c1') (residue 22 and name c2') 2 0 5 2
assign (residue 22 and name o4') (residue 22 and name c1')
       (residue 22 and name c2') (residue 22 and name c3') 2 -22 5 2
assign (residue 22 and name c1') (residue 22 and name c2')
       (residue 22 and name c3') (residue 22 and name c4') 2 36 5 2
assign (residue 22 and name c2') (residue 22 and name c3')
       (residue 22 and name c4') (residue 22 and name o4') 2 -36 5 2

assign (residue 23 and name c4') (residue 23 and name o4')
       (residue 23 and name c1') (residue 23 and name c2') 2 0 5 2
assign (residue 23 and name o4') (residue 23 and name c1')
       (residue 23 and name c2') (residue 23 and name c3') 2 -22 5 2
assign (residue 23 and name c1') (residue 23 and name c2')
       (residue 23 and name c3') (residue 23 and name c4') 2 36 5 2
assign (residue 23 and name c2') (residue 23 and name c3')
       (residue 23 and name c4') (residue 23 and name o4') 2 -36 5 2

assign (residue 24 and name c4') (residue 24 and name o4')
       (residue 24 and name c1') (residue 24 and name c2') 2 0 5 2
assign (residue 24 and name o4') (residue 24 and name c1')
       (residue 24 and name c2') (residue 24 and name c3') 2 -22 5 2
assign (residue 24 and name c1') (residue 24 and name c2')
       (residue 24 and name c3') (residue 24 and name c4') 2 36 5 2
assign (residue 24 and name c2') (residue 24 and name c3')
       (residue 24 and name c4') (residue 24 and name o4') 2 -36 5 2


{ restrain some nucleotides to be 2'-endo }

assign (residue 7 and name c4') (residue 7 and name o4')
       (residue 7 and name c1') (residue 7 and name c2') 2 -18 5 2
assign (residue 7 and name o4') (residue 7 and name c1')
       (residue 7 and name c2') (residue 7 and name c3') 2 34 5 2
assign (residue 7 and name c1') (residue 7 and name c2')
       (residue 7 and name c3') (residue 7 and name c4') 2 -37 5 2
assign (residue 7 and name c2') (residue 7 and name c3')
       (residue 7 and name c4') (residue 7 and name o4') 2 26 5 2

assign (residue 8 and name c4') (residue 8 and name o4')
       (residue 8 and name c1') (residue 8 and name c2') 2 -18 5 2
assign (residue 8 and name o4') (residue 8 and name c1')
       (residue 8 and name c2') (residue 8 and name c3') 2 34 5 2
assign (residue 8 and name c1') (residue 8 and name c2')
       (residue 8 and name c3') (residue 8 and name c4') 2 -37 5 2
assign (residue 8 and name c2') (residue 8 and name c3')
       (residue 8 and name c4') (residue 8 and name o4') 2 26 5 2


{  restrain nucleotides which are mixtures }
{      restrain them to be 2'-endo or 3'-endo or in between }


assign (residue 6 and name c4') (residue 6 and name o4')
       (residue 6 and name c1') (residue 6 and name c2') 2 -20 20 2
assign (residue 6 and name o4') (residue 6 and name c1')
       (residue 6 and name c2') (residue 6 and name c3') 2 15 25 2
assign (residue 6 and name c1') (residue 6 and name c2')
       (residue 6 and name c3') (residue 6 and name c4') 2 0 35 2
assign (residue 6 and name c2') (residue 6 and name c3')
       (residue 6 and name c4') (residue 6 and name o4') 2 0 40 2

assign (residue 9 and name c4') (residue 9 and name o4')
       (residue 9 and name c1') (residue 9 and name c2') 2 -20 20 2
assign (residue 9 and name o4') (residue 9 and name c1')
       (residue 9 and name c2') (residue 9 and name c3') 2 15 25 2
assign (residue 9 and name c1') (residue 9 and name c2')
       (residue 9 and name c3') (residue 9 and name c4') 2 0 35 2
assign (residue 9 and name c2') (residue 9 and name c3')
       (residue 9 and name c4') (residue 9 and name o4') 2 0 40 2

assign (residue 21 and name c4') (residue 21 and name o4')
       (residue 21 and name c1') (residue 21 and name c2') 2 -20 20 2
assign (residue 21 and name o4') (residue 21 and name c1')
       (residue 21 and name c2') (residue 21 and name c3') 2 15 25 2
assign (residue 21 and name c1') (residue 21 and name c2')
       (residue 21 and name c3') (residue 21 and name c4') 2 0 35 2
assign (residue 21 and name c2') (residue 21 and name c3')
       (residue 21 and name c4') (residue 21 and name o4') 2 0 40 2

{restrain some nucleotides to keep the bases anti}

assign (residue 2 and name o4') (residue 2 and name c1')
       (residue 2 and name n9) (residue 2 and name c4) 2 -110 70 2
assign (residue 3 and name o4') (residue 3 and name c1')
       (residue 3 and name n9) (residue 3 and name c4) 2 -110 70 2 
assign (residue 4 and name o4') (residue 4 and name c1')
       (residue 4 and name n1) (residue 4 and name c2) 2 -110 70 2
assign (residue 5 and name o4') (residue 5 and name c1')
       (residue 5 and name n9) (residue 5 and name c4) 2 -110 70 2
assign (residue 6 and name o4') (residue 6 and name c1')
       (residue 6 and name n9) (residue 6 and name c4) 2 -110 70 2
assign (residue 9 and name o4') (residue 9 and name c1')
       (residue 9 and name n9) (residue 9 and name c4) 2 -110 70 2
assign (residue 10 and name o4') (residue 10 and name c1')
       (residue 10 and name n9) (residue 10 and name c4) 2 -110 70 2
assign (residue 11 and name o4') (residue 11 and name c1')
       (residue 11 and name n1) (residue 11 and name c2) 2 -110 70 2
assign (residue 12 and name o4') (residue 12 and name c1')
       (residue 12 and name n1) (residue 12 and name c2) 2 -110 70 2
assign (residue 13 and name o4') (residue 13 and name c1')
       (residue 13 and name n1) (residue 13 and name c2) 2 -110 70 2


assign (residue 18 and name o4') (residue 18 and name c1')
       (residue 18 and name n9) (residue 18 and name c4) 2 -110 70 2
assign (residue 19 and name o4') (residue 19 and name c1')
       (residue 19 and name n9) (residue 19 and name c4) 2 -110 70 2
assign (residue 20 and name o4') (residue 20 and name c1')
       (residue 20 and name n9) (residue 20 and name c4) 2 -110 70 2
assign (residue 21 and name o4') (residue 21 and name c1')
       (residue 21 and name n1) (residue 21 and name c2) 2 -110 70 2
assign (residue 22 and name o4') (residue 22 and name c1')
       (residue 22 and name n9) (residue 22 and name c4) 2 -110 70 2
assign (residue 23 and name o4') (residue 23 and name c1')
       (residue 23 and name n1) (residue 23 and name c2) 2 -110 70 2
assign (residue 24 and name o4') (residue 24 and name c1')
       (residue 24 and name n1) (residue 24 and name c2) 2 -110 70 2

{backbone torsion angle beta}
{used in refinement only}

assign (residue 3 and name p) (residue 3 and name o5')
       (residue 3 and name c5') (residue 3 and name c4') 2 180 20 2
assign (residue 4 and name p) (residue 4 and name o5')
       (residue 4 and name c5') (residue 4 and name c4') 2 180 20 2
assign (residue 11 and name p) (residue 11 and name o5')
       (residue 11 and name c5') (residue 11 and name c4') 2 180 20 2
assign (residue 12 and name p) (residue 12 and name o5')
       (residue 12 and name c5') (residue 12 and name c4') 2 180 20 2
assign (residue 13 and name p) (residue 13 and name o5')
       (residue 13 and name c5') (residue 13 and name c4') 2 180 20 2
assign (residue 19 and name p) (residue 19 and name o5')
       (residue 19 and name c5') (residue 19 and name c4') 2 180 20 2
assign (residue 20 and name p) (residue 20 and name o5')
       (residue 20 and name c5') (residue 20 and name c4') 2 180 20 2
assign (residue 21 and name p) (reside 21 and name o5')
       (residue 21 and name c5') (residue 21 and name c4') 2 180 20 2
assign (residue 23 and name p) (residue 23 and name o5')
       (residue 23 and name c5') (residue 23 and name c4') 2 180 20 2
assign (residue 24 and name p) (residue 24 and name o5')
       (residue 24 and name c5') (residue 24 and name c4') 2 180 20 2


{backbone torsion angle gamma}
{used in refinement only}

assign (residue 2 and name o5') (residue 2 and name c5')
       (residue 2 and name c4') (residue 2 and name c3') 2 55 20 2
assign (residue 3 and name o5') (residue 3 and name c5')
       (residue 3 and name c4') (residue 3 and name c3') 2 55 20 2
assign (residue 4 and name o5') (residue 4 and name c5')
       (residue 4 and name c4') (residue 4 and name c3') 2 55 20 2
assign (residue 11 and name o5') (residue 11 and name c5')
       (residue 11 and name c4') (residue 11 and name c3') 2 55 20 2
assign (residue 12 and name o5') (residue 12 and name c5')
       (residue 12 and name c4') (residue 12 and name c3') 2 55 20 2
assign (residue 13 and name o5') (residue 13 and name c5')
       (residue 13 and name c4') (residue 13 and name c3') 2 55 20 2
assign (residue 18 and name o5') (residue 18 and name c5')
       (residue 18 and name c4') (residue 18 and name c3') 2 55 20 2
assign (residue 19 and name o5') (residue 19 and name c5')
       (residue 19 and name c4') (residue 19 and name c3') 2 55 20 2
assign (residue 20 and name o5') (residue 20 and name c5')
       (residue 20 and name c4') (residue 20 and name c3') 2 55 20 2
assign (residue 21 and name o5') (residue 21 and name c5')
       (residue 21 and name c4') (residue 21 and name c3') 2 55 20 2
assign (residue 23 and name o5') (residue 23 and name c5')
       (residue 23 and name c4') (residue 23 and name c3') 2 55 20 2
assign (residue 24 and name o5') (residue 24 and name c5')
       (residue 24 and name c4') (residue 24 and name c3') 2 55 20 2

{backbone torsion angle epsilon}
{used in refinment only}

assign (residue 2 and name c4') (residue 2 and name c3')
       (residue 2 and name o3') (residue 2 and name p) 2 -155 20 2
assign (residue 3 and name c4') (residue 3 and name c3')
       (residue 3 and name o3') (residue 3 and name p) 2 -155 20 2
assign (residue 10 and name c4') (residue 10 and name c3')
       (residue 10 and name o3') (residue 10 and name p) 2 -155 20 2
assign (residue 11 and name c4') (residue 11 and name c3')
       (residue 11 and name o3') (residue 11 and name p) 2 -155 20 2
assign (residue 12 and name c4') (residue 12 and name c3')
       (residue 12 and name o3') (residue 12 and name p) 2 -155 20 2
assign (residue 18 and name c4') (residue 18 and name c3')
       (residue 18 and name o3') (residue 18 and name p) 2 -155 20 2
assign (residue 19 and name c4') (residue 19 and name c3')
       (residue 19 and name o3') (residue 19 and name p) 2 -155 20 2
assign (residue 20 and name c4') (residue 20 and name c3')
       (residue 20 and name o3') (residue 20 and name p) 2 -155 20 2
assign (residue 22 and name c4') (residue 22 and name c3')
       (residue 22 and name o3') (residue 22 and name p) 2 -155 20 2
assign (residue 23 and name c4') (residue 23 and name c3')
       (residue 23 and name o3') (residue 23 and name p) 2 -155 20 2

{backbone torsion angle alpha}
{used in refinement only}

assign (residue 2 and name o3') (residue 3 and name p)
       (residue 3 and name o5') (residue 3 and name c5') 2 -70 30 2
assign (residue 3 and name o3') (residue 4 and name p)
       (residue 4 and name o5') (residue 4 and name c5') 2 -70 30 2
assign (residue 10 and name o3') (residue 11 and name p)
       (residue 11 and name o5') (residue 11 and name c5') 2 -70 30 2
assign (residue 11 and name o3') (residue 12 and name p)
       (residue 12 and name o5') (residue 12 and name c5') 2 -70 30 2
assign (residue 12 and name o3') (residue 13 and name p)
       (residue 13 and name o5') (residue 13 and name c5') 2 -70 30 2
assign (residue 18 and name o3') (residue 19 and name p)
       (residue 19 and name o5') (residue 19 and name c5') 2 -70 30 2
assign (residue 19 and name o3') (residue 20 and name p)
       (residue 20 and name o5') (residue 20 and name c5') 2 -70 30 2
assign (residue 20 and name o3') (residue 21 and name p)
       (residue 21 and name o5') (residue 21 and name c5') 2 -70 30 2
assign (residue 22 and name o3') (residue 23 and name p)
       (residue 23 and name o5') (residue 23 and name c5') 2 -70 30 2
assign (residue 23 and name o3') (residue 24 and name p)
       (residue 24 and name o5') (residue 24 and name c5') 2 -70 30 2

{backbone torsion angle zeta}
{used in refinement only}

assign (residue 2 and name c3') (residue 2 and name o3')
       (residue 3 and name p) (residue 3 and name o5') 2 -70 30 2
assign (residue 3 and name c3') (residue 3 and name o3')
       (residue 4 and name p) (residue 4 and name o5') 2 -70 30 2
assign (residue 10 and name c3') (residue 11 and name o3')
       (residue 11 and name p) (residue 11 and name o5') 2 -70 30 2
assign (residue 11 and name c3') (residue 11 and name o3')
       (residue 12 and name p) (residue 12 and name o5') 2 -70 30 2
assign (residue 12 and name c3') (residue 12 and name o3')
       (residue 13 and name p) (residue 13 and name o5') 2 -70 30 2
assign (residue 18 and name c3') (residue 18 and name o3')
       (residue 19 and name p) (residue 19 and name o5') 2 -70 30 2
assign (residue 19 and name c3') (residue 19 and name o3')
       (residue 20 and name p) (residue 20 and name o5') 2 -70 30 2
assign (residue 20 and name c3') (residue 20 and name o3')
       (residue 21 and name p) (residue 21 and name o5') 2 -70 30 2
assign (residue 22 and name c3') (residue 22 and name o3')
       (residue 23 and name p) (residue 23 and name o5') 2 -70 30 2
assign (residue 23 and name c3') (residue 23 and name o3')
       (residue 24 and name p) (residue 24 and name o5') 2 -70 30 2



end
end


  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   2          1H5*      GUA   2  16.361   1.086   2.108
    2   2H5*    G   2          2H5*      GUA   2  15.759  -0.552   2.433
    3    H4*    G   2           H4*      GUA   2  15.207   1.065   4.246
    4    H3*    G   2           H3*      GUA   2  12.865  -0.144   2.682
    5   1H2*    G   2           H2*      GUA   2  11.401   1.093   4.117
    6   2HO*    G   2          2HO*      GUA   2  12.222   0.602   6.116
    7    H1*    G   2           H1*      GUA   2  13.027   3.374   4.394
    8    H8     G   2           H8       GUA   2  11.985   1.508   1.122
    9    H1     G   2           H1       GUA   2   8.980   7.044   2.326
   10   1H2     G   2           H21      GUA   2   9.619   7.829   4.292
   11   2H2     G   2           H22      GUA   2  10.856   7.040   5.242
   12    H5T    G   2           H5T      GUA   2  14.328   1.338   0.882
   13   1H5*    G   3          1H5*      GUA   3  12.727  -0.206   7.735
   14   2H5*    G   3          2H5*      GUA   3  12.487  -1.971   7.818
   15    H4*    G   3           H4*      GUA   3  10.926  -0.936   9.408
   16    H3*    G   3           H3*      GUA   3   9.914  -2.104   6.789
   17   1H2*    G   3           H2*      GUA   3   7.686  -1.290   7.183
   18   2HO*    G   3          2HO*      GUA   3   8.203  -1.888   9.619
   19    H1*    G   3           H1*      GUA   3   8.301   1.178   8.224
   20    H8     G   3           H8       GUA   3  10.276  -0.483   5.299
   21    H1     G   3           H1       GUA   3   5.966   3.934   3.583
   22   1H2     G   3           H21      GUA   3   4.832   4.613   5.357
   23   2H2     G   3           H22      GUA   3   5.291   4.133   6.975
   24   1H5*    U   4          1H5*      URI   4   6.698  -3.003   9.022
   25   2H5*    U   4          2H5*      URI   4   5.933  -4.507   8.469
   26    H4*    U   4           H4*      URI   4   4.610  -2.422   7.979
   27    H3*    U   4           H3*      URI   4   5.542  -4.143   5.616
   28   1H2*    U   4           H2*      URI   4   4.310  -2.597   4.190
   29   2HO*    U   4          2HO*      URI   4   3.278  -1.642   6.679
   30    H1*    U   4           H1*      URI   4   5.248  -0.308   5.394
   31    H3     U   4           H3       URI   4   7.624  -0.535   1.542
   32    H5     U   4           H5       URI   4   9.415  -3.445   4.006
   33    H6     U   4           H6       URI   4   7.647  -3.050   5.628
   34   1H5*    A   5          1H5*      ADE   5   0.654  -4.939   3.468
   35   2H5*    A   5          2H5*      ADE   5   2.229  -4.664   2.696
   36    H4*    A   5           H4*      ADE   5   0.202  -2.481   3.312
   37    H3*    A   5           H3*      ADE   5   0.765  -4.013   0.718
   38   1H2*    A   5           H2*      ADE   5   0.419  -1.949  -0.460
   39   2HO*    A   5          2HO*      ADE   5  -1.504  -1.627   1.145
   40    H1*    A   5           H1*      ADE   5   1.534  -0.254   1.473
   41    H8     A   5           H8       ADE   5   4.156  -2.728   1.181
   42   1H6     A   5           H61      ADE   5   5.605  -0.381  -4.374
   43   2H6     A   5           H62      ADE   5   6.179  -1.358  -3.042
   44    H2     A   5           H2       ADE   5   1.593   1.173  -3.219
   45   1H5*    A   6          1H5*      ADE   6  -2.016  -2.390  -0.767
   46   2H5*    A   6          2H5*      ADE   6  -3.239  -3.424  -1.537
   47    H4*    A   6           H4*      ADE   6  -1.989  -2.106  -3.207
   48    H3*    A   6           H3*      ADE   6  -1.901  -5.102  -3.244
   49   1H2*    A   6           H2*      ADE   6   0.269  -5.193  -4.118
   50   2HO*    A   6          2HO*      ADE   6  -0.722  -4.941  -6.151
   51    H1*    A   6           H1*      ADE   6   0.502  -2.221  -4.471
   52    H8     A   6           H8       ADE   6   1.733  -4.354  -1.537
   53   1H6     A   6           H61      ADE   6   7.327  -3.996  -4.200
   54   2H6     A   6           H62      ADE   6   6.450  -4.510  -2.775
   55    H2     A   6           H2       ADE   6   4.363  -2.127  -6.953
   56   1H5*    U   7          1H5*      URI   7  -2.655  -7.536  -7.056
   57   2H5*    U   7          2H5*      URI   7  -2.145  -7.401  -5.360
   58    H4*    U   7           H4*      URI   7  -0.302  -6.961  -7.732
   59    H3*    U   7           H3*      URI   7  -1.136  -9.515  -7.113
   60   1H2*    U   7           H2*      URI   7  -0.568  -9.311  -4.724
   61   2HO*    U   7          2HO*      URI   7   1.807 -10.254  -6.014
   62    H1*    U   7           H1*      URI   7   2.087  -8.088  -5.633
   63    H3     U   7           H3       URI   7   3.473  -7.893  -1.366
   64    H5     U   7           H5       URI   7  -0.567  -6.740  -1.075
   65    H6     U   7           H6       URI   7  -0.756  -7.066  -3.475
   66   1H5*    A   8          1H5*      ADE   8  -1.702 -11.348 -10.516
   67   2H5*    A   8          2H5*      ADE   8  -0.019 -11.540 -11.049
   68    H4*    A   8           H4*      ADE   8  -1.481 -10.786 -12.886
   69    H3*    A   8           H3*      ADE   8   0.996  -9.671 -12.536
   70   1H2*    A   8           H2*      ADE   8   0.119  -7.961 -10.952
   71   2HO*    A   8          2HO*      ADE   8  -0.129  -6.491 -13.343
   72    H1*    A   8           H1*      ADE   8  -1.999  -7.441 -13.106
   73    H8     A   8           H8       ADE   8  -1.885  -7.903  -9.220
   74   1H6     A   8           H61      ADE   8  -4.969  -2.524  -9.104
   75   2H6     A   8           H62      ADE   8  -4.321  -3.824  -8.127
   76    H2     A   8           H2       ADE   8  -4.034  -3.479 -13.352
   77   1H5*    A   9          1H5*      ADE   9   1.618  -5.672 -16.294
   78   2H5*    A   9          2H5*      ADE   9   1.912  -5.959 -14.566
   79    H4*    A   9           H4*      ADE   9  -0.419  -4.374 -15.709
   80    H3*    A   9           H3*      ADE   9   2.302  -3.492 -14.777
   81   1H2*    A   9           H2*      ADE   9   1.458  -2.468 -12.857
   82   2HO*    A   9          2HO*      ADE   9   1.012  -0.657 -14.130
   83    H1*    A   9           H1*      ADE   9  -1.414  -2.989 -13.584
   84    H8     A   9           H8       ADE   9   0.751  -5.076 -11.255
   85   1H6     A   9           H61      ADE   9  -1.790  -1.778  -6.634
   86   2H6     A   9           H62      ADE   9  -0.774  -3.152  -7.011
   87    H2     A   9           H2       ADE   9  -2.987   0.082 -10.509
   88   1H5*    G  10          1H5*      GUA  10  -0.834  -0.635 -15.210
   89   2H5*    G  10          2H5*      GUA  10  -1.638   0.214 -16.546
   90    H4*    G  10           H4*      GUA  10  -1.170   2.273 -15.652
   91    H3*    G  10           H3*      GUA  10   1.566   1.051 -14.988
   92   1H2*    G  10           H2*      GUA  10   1.857   2.952 -13.513
   93   2HO*    G  10          2HO*      GUA  10   0.268   4.119 -15.299
   94    H1*    G  10           H1*      GUA  10  -0.696   2.875 -12.452
   95    H8     G  10           H8       GUA  10   0.029  -0.651 -12.374
   96    H1     G  10           H1       GUA  10   4.173   2.535  -8.664
   97   1H2     G  10           H21      GUA  10   4.078   4.693  -9.137
   98   2H2     G  10           H22      GUA  10   2.980   5.328 -10.340
   99   1H5*    C  11          1H5*      CYT  11   1.583   5.170 -14.650
  100   2H5*    C  11          2H5*      CYT  11   2.236   5.721 -16.212
  101    H4*    C  11           H4*      CYT  11   3.021   7.321 -14.580
  102    H3*    C  11           H3*      CYT  11   4.922   5.207 -15.616
  103   1H2*    C  11           H2*      CYT  11   6.615   5.753 -14.006
  104   2HO*    C  11          2HO*      CYT  11   5.931   8.147 -14.463
  105    H1*    C  11           H1*      CYT  11   5.027   6.266 -11.812
  106   1H4     C  11           H41      CYT  11   6.540   0.167 -10.980
  107   2H4     C  11           H42      CYT  11   5.435  -0.345 -12.238
  108    H5     C  11           H5       CYT  11   4.323   1.262 -13.736
  109    H6     C  11           H6       CYT  11   3.916   3.629 -14.146
  110   1H5*    U  12          1H5*      URI  12   7.392   9.249 -14.617
  111   2H5*    U  12          2H5*      URI  12   7.803   9.617 -16.312
  112    H4*    U  12           H4*      URI  12   9.826   9.964 -14.956
  113    H3*    U  12           H3*      URI  12   9.584   7.581 -16.817
  114   1H2*    U  12           H2*      URI  12  11.540   6.542 -15.960
  115   2HO*    U  12          2HO*      URI  12  13.243   7.693 -15.319
  116    H1*    U  12           H1*      URI  12  11.452   7.408 -13.310
  117    H3     U  12           H3       URI  12  10.995   3.048 -12.488
  118    H5     U  12           H5       URI  12   7.741   3.837 -15.048
  119    H6     U  12           H6       URI  12   8.544   6.124 -15.230
  120   1H5*    C  13          1H5*      CYT  13  13.868   8.844 -16.770
  121   2H5*    C  13          2H5*      CYT  13  14.591   8.427 -18.336
  122    H4*    C  13           H4*      CYT  13  15.720   7.352 -16.376
  123    H3*    C  13           H3*      CYT  13  14.339   5.445 -18.332
  124   1H2*    C  13           H2*      CYT  13  15.472   3.694 -17.092
  125   2HO*    C  13          2HO*      CYT  13  16.922   4.335 -15.368
  126    H1*    C  13           H1*      CYT  13  14.768   4.750 -14.631
  127   1H4     C  13           H41      CYT  13   9.981   0.795 -15.900
  128   2H4     C  13           H42      CYT  13   9.296   1.901 -17.071
  129    H5     C  13           H5       CYT  13  10.467   3.939 -17.798
  130    H6     C  13           H6       CYT  13  12.421   5.347 -17.413
  131    H3T    C  13           H3T      CYT  13  17.088   6.105 -17.934
  132   1H5*    G  18          1H5*      GUA  18  11.680  -8.879 -12.458
  133   2H5*    G  18          2H5*      GUA  18  11.267  -8.438 -10.788
  134    H4*    G  18           H4*      GUA  18  13.552  -7.709 -11.417
  135    H3*    G  18           H3*      GUA  18  11.507  -5.493 -10.862
  136   1H2*    G  18           H2*      GUA  18  13.313  -3.921 -11.200
  137   2HO*    G  18          2HO*      GUA  18  14.956  -4.994 -10.084
  138    H1*    G  18           H1*      GUA  18  14.342  -5.114 -13.450
  139    H8     G  18           H8       GUA  18  10.684  -5.618 -13.836
  140    H1     G  18           H1       GUA  18  12.376   0.505 -14.689
  141   1H2     G  18           H21      GUA  18  14.446   0.819 -13.980
  142   2H2     G  18           H22      GUA  18  15.402  -0.486 -13.314
  143    H5T    G  18           H5T      GUA  18  10.254  -6.523 -11.782
  144   1H5*    A  19          1H5*      ADE  19  15.865  -4.874  -8.549
  145   2H5*    A  19          2H5*      ADE  19  15.135  -4.900  -6.923
  146    H4*    A  19           H4*      ADE  19  16.718  -3.010  -7.021
  147    H3*    A  19           H3*      ADE  19  13.712  -2.499  -7.063
  148   1H2*    A  19           H2*      ADE  19  14.070  -0.168  -7.358
  149   2HO*    A  19          2HO*      ADE  19  16.134  -0.568  -5.838
  150    H1*    A  19           H1*      ADE  19  16.087  -0.228  -9.163
  151    H8     A  19           H8       ADE  19  13.425  -2.918  -9.404
  152   1H6     A  19           H61      ADE  19  10.149   1.088 -12.771
  153   2H6     A  19           H62      ADE  19  10.214  -0.545 -12.152
  154    H2     A  19           H2       ADE  19  13.665   3.249 -11.052
  155   1H5*    G  20          1H5*      GUA  20  15.606   1.138  -5.698
  156   2H5*    G  20          2H5*      GUA  20  14.961   1.417  -4.062
  157    H4*    G  20           H4*      GUA  20  14.670   3.482  -5.374
  158    H3*    G  20           H3*      GUA  20  12.191   1.764  -4.822
  159   1H2*    G  20           H2*      GUA  20  10.877   3.423  -6.000
  160   2HO*    G  20          2HO*      GUA  20  11.684   5.468  -6.439
  161    H1*    G  20           H1*      GUA  20  12.686   3.871  -8.071
  162    H8     G  20           H8       GUA  20  12.200   0.189  -6.972
  163    H1     G  20           H1       GUA  20   7.926   2.435 -11.188
  164   1H2     G  20           H21      GUA  20   8.196   4.634 -11.413
  165   2H2     G  20           H22      GUA  20   9.557   5.462 -10.694
  166   1H5*    U  21          1H5*      URI  21  10.922   5.597  -4.564
  167   2H5*    U  21          2H5*      URI  21   9.761   5.886  -3.254
  168    H4*    U  21           H4*      URI  21   8.881   6.376  -5.567
  169    H3*    U  21           H3*      URI  21   7.472   4.192  -3.933
  170   1H2*    U  21           H2*      URI  21   5.903   4.047  -5.752
  171   2HO*    U  21          2HO*      URI  21   6.494   6.680  -5.905
  172    H1*    U  21           H1*      URI  21   7.793   4.579  -7.810
  173    H3     U  21           H3       URI  21   5.660   0.471  -8.287
  174    H5     U  21           H5       URI  21   9.071  -0.196  -5.897
  175    H6     U  21           H6       URI  21   9.341   2.209  -5.734
  176   1H5*    A  22          1H5*      ADE  22   3.285   5.657  -5.970
  177   2H5*    A  22          2H5*      ADE  22   3.734   7.166  -5.149
  178    H4*    A  22           H4*      ADE  22   1.342   6.583  -4.742
  179    H3*    A  22           H3*      ADE  22   3.351   6.580  -2.460
  180   1H2*    A  22           H2*      ADE  22   1.665   5.803  -0.939
  181   2HO*    A  22          2HO*      ADE  22   0.088   7.179  -2.583
  182    H1*    A  22           H1*      ADE  22   0.520   3.921  -2.547
  183    H8     A  22           H8       ADE  22   4.079   3.684  -3.481
  184   1H6     A  22           H61      ADE  22   5.123   0.800   1.902
  185   2H6     A  22           H62      ADE  22   5.800   1.219   0.342
  186    H2     A  22           H2       ADE  22   1.068   2.653   2.087
  187   1H5*    C  23          1H5*      CYT  23  -0.322   7.007  -0.403
  188   2H5*    C  23          2H5*      CYT  23  -0.366   8.743   0.002
  189    H4*    C  23           H4*      CYT  23  -0.900   7.549   2.057
  190    H3*    C  23           H3*      CYT  23   1.837   8.782   1.676
  191   1H2*    C  23           H2*      CYT  23   2.738   7.761   3.620
  192   2HO*    C  23          2HO*      CYT  23   0.384   8.333   4.581
  193    H1*    C  23           H1*      CYT  23   1.359   5.341   3.594
  194   1H4     C  23           H41      CYT  23   6.905   3.673   1.083
  195   2H4     C  23           H42      CYT  23   6.679   4.715  -0.306
  196    H5     C  23           H5       CYT  23   4.782   6.267  -0.485
  197    H6     C  23           H6       CYT  23   2.714   7.004   0.581
  198   1H5*    C  24          1H5*      CYT  24   1.504  10.117   5.504
  199   2H5*    C  24          2H5*      CYT  24   2.013  11.813   5.632
  200    H4*    C  24           H4*      CYT  24   3.577  10.330   6.807
  201    H3*    C  24           H3*      CYT  24   4.731  11.490   4.219
  202   1H2*    C  24           H2*      CYT  24   6.831  10.570   4.985
  203   2HO*    C  24          2HO*      CYT  24   6.198  11.175   7.287
  204    H1*    C  24           H1*      CYT  24   5.683   8.154   5.767
  205   1H4     C  24           H41      CYT  24   7.775   7.016  -0.100
  206   2H4     C  24           H42      CYT  24   6.447   7.905  -0.822
  207    H5     C  24           H5       CYT  24   4.688   8.976   0.551
  208    H6     C  24           H6       CYT  24   4.026   9.538   2.835
  209    H3T    C  24           H3T      CYT  24   4.057  12.909   5.995
   
  No H/Q in entry =         209