*HEADER    RNA                                     16-JUN-00   1F5U              
*TITLE     SOLUTION STRUCTURE OF THE KISSING DIMER OF H3 GACG STEM-              
*TITLE    2 LOOP IN THE 5'-END DIMERIZATION SIGNAL OF MOLONEY MURINE             
*TITLE    3 LEUKEMIA VIRUS GENOMIC RNA                                           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: RNA (5'-                                                   
*COMPND   3 R(*GP*GP*UP*GP*GP*GP*AP*GP*AP*CP*GP*UP*CP*CP*CP*AP*CP*C)-            
*COMPND   4 3');                                                                 
*COMPND   5 CHAIN: A, B;                                                         
*COMPND   6 FRAGMENT: 18 MER RNA SEQUENCE MIMICKING H3 GACG STEM-LOOP;           
*COMPND   7 ENGINEERED: YES;                                                     
*COMPND   8 OTHER_DETAILS: H3 GACG STEM-LOOP IN THE 5'-END                       
*COMPND   9 DIMERIZATION SIGNAL SEQUENCE OF MOLONEY MURINE LEUKEMIA              
*COMPND  10 VIRUS GENOMIC RNA                                                    
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN MOLONEY             
*SOURCE   4 MURINE LEUKEMIA VIRUS                                                
*KEYWDS    NMR, RETROVIRUS, MOLONEY MURINE LEUKEMIA VIRUS,                       
*KEYWDS   2 DIMERIZATION, TETRALOOP, STEM-LOOP, KISSING DIMER                    
*EXPDTA    NMR, 1 STRUCTURE                                                      
*AUTHOR    C.-H.KIM, I.TINOCO JR.                                                
*REVDAT   1   21-AUG-00 1F5U    0                                                




{h318.noe}
{Renovado con correcciones estupidas y 2.5,0,2.5 en 6,6,6,2 y 9,3,8,4 el 5-10-98}
{Corregido en h2', o2' y h2'' el 5-11-98: ultimas correcciones 5-18-98}
{Corregido a de nuevo con w50, 100 y 150 y noed25500.mat 11-26-98; es decir,}
{corresponde a restricciones de distancia de P5 obtenidas from scratch}


{intramolecular noe for the first strand QQQQ}

{BASE PAIRING - based on standard H-bond distances}
   {base pair G1-C18}
assign (segid QQQQ and residue 18 and name h41)(segid QQQQ and residue 1 and name o6) 1.7 .1 .1
assign (segid QQQQ and residue 18 and name n3)(segid QQQQ and residue 1 and name h21) 3.0 .1 .1
assign (segid QQQQ and residue 18 and name o2)(segid QQQQ and residue 1 and name h21) 2.0 .1 .1
assign (segid QQQQ and residue 18 and name n3)(segid QQQQ and residue 1 and name h1) 1.9 .1 .1
assign (segid QQQQ and residue 18 and name n3)(segid QQQQ and residue 1 and name n1) 2.9 .1 .1
{base pair G2-C17}
assign (segid QQQQ and residue 17 and name h41)(segid QQQQ and residue 2 and name o6) 1.7 .1 .1
assign (segid QQQQ and residue 17 and name n3)(segid QQQQ and residue 2 and name h21) 3.0 .1 .1
assign (segid QQQQ and residue 17 and name o2)(segid QQQQ and residue 2 and name h21) 2.0 .1 .1
assign (segid QQQQ and residue 17 and name n3)(segid QQQQ and residue 2 and name h1) 1.9 .1 .1
assign (segid QQQQ and residue 17 and name n3)(segid QQQQ and residue 2 and name n1) 2.9 .1 .1      
{base pairing U3-A16}
assign (segid QQQQ and residue 16 and name h2)(segid QQQQ and residue 3 and name o2) 3.2 .1 .1  {1.7 1.7 .1}
assign (segid QQQQ and residue 16 and name n1)(segid QQQQ and residue 3 and name h3) 1.9 .1 .1  {3.0 .1 .1}
assign (segid QQQQ and residue 16 and name h61)(segid QQQQ and residue 3 and name o4) 1.8 .1 .1 {2.0 .1 .1}
assign (segid QQQQ and residue 16 and name h2)(segid QQQQ and residue 3 and name h3) 2.9 .1 .1  {1.9 .1 .1} 
assign (segid QQQQ and residue 16 and name n1)(segid QQQQ and residue 3 and name n3) 2.9 .1 .1 
       {base pair G4-C15}
assign (segid QQQQ and residue 15 and name h41)(segid QQQQ and residue 4 and name o6) 1.7 .1 .1
assign (segid QQQQ and residue 15 and name n3)(segid QQQQ and residue 4 and name h21) 3.0 .1 .1
assign (segid QQQQ and residue 15 and name o2)(segid QQQQ and residue 4 and name h21) 2.0 .1 .1
assign (segid QQQQ and residue 15 and name n3)(segid QQQQ and residue 4 and name h1) 1.9 .1 .1 
assign (segid QQQQ and residue 15 and name n3)(segid QQQQ and residue 4 and name n1) 2.9 .1 .1 
 
      {base pair G5-C14}
assign (segid QQQQ and residue 14 and name h41)(segid QQQQ and residue 5 and name o6) 1.7 .1 .1
assign (segid QQQQ and residue 14 and name n3)(segid QQQQ and residue 5 and name h21) 3.0 .1 .1
assign (segid QQQQ and residue 14 and name o2)(segid QQQQ and residue 5 and name h21) 2.0 .1 .1
assign (segid QQQQ and residue 14 and name n3)(segid QQQQ and residue 5 and name h1) 1.9 .1 .1 
assign (segid QQQQ and residue 14 and name n3)(segid QQQQ and residue 5 and name n1) 2.9 .1 .1         

      {base pair G6-C13}
assign (segid QQQQ and residue 13 and name h41)(segid QQQQ and residue 6 and name o6) 1.7 .1 .1
assign (segid QQQQ and residue 13 and name n3)(segid QQQQ and residue 6 and name h21) 3.0 .1 .1
assign (segid QQQQ and residue 13 and name o2)(segid QQQQ and residue 6 and name h21) 2.0 .1 .1
assign (segid QQQQ and residue 13 and name n3)(segid QQQQ and residue 6 and name h1) 1.9 .1 .1 
assign (segid QQQQ and residue 13 and name n3)(segid QQQQ and residue 6 and name n1) 2.9 .1 .1       
 
      {base pair A7-U12}
assign (segid QQQQ and residue 7 and name h2)(segid QQQQ and residue 12 and name o2) 3.2 .1 .1  {1.7 1.7 .1}
assign (segid QQQQ and residue 7 and name n1)(segid QQQQ and residue 12 and name h3) 1.9 .1 .1 {3.0 .1 .1}
assign (segid QQQQ and residue 7 and name h61)(segid QQQQ and residue 12 and name o4) 1.8 .1 .1 {2.0 .1 .1}
assign (segid QQQQ and residue 7 and name h2)(segid QQQQ and residue 12 and name h3) 2.9 .1 .1 {1.9 .1 .1}
assign (segid QQQQ and residue 7 and name n1)(segid QQQQ and residue 12 and name n3) 2.9 .1 .1


 {DISTANCE RESTRICTIONS FOR EXCHANGEABLE PROTONS FROM THE H2O NOESY}

{from 300ms and 200ms H2O NOESY at 20c and 100ms H2O NOESY at 10c}
  {imino proton to imino proton}
assign (segid QQQQ and residue 2 and name h1)(segid QQQQ and residue 3 and name h3) 1.8 0 3.2
assign (segid QQQQ and residue 3 and name h3)(segid QQQQ and residue 4 and name h1) 1.8 0 3.2
assign (segid QQQQ and residue 4 and name h1)(segid QQQQ and residue 5 and name h1) 1.8 0 3.2
assign (segid QQQQ and residue 5 and name h1)(segid QQQQ and residue 6 and name h1) 1.8 0 3.2
assign (segid QQQQ and residue 6 and name h1)(segid QQQQ and residue 12 and name h3) 1.8 0 3.2
assign (segid QQQQ and residue 12 and name h3)(segid QQQQ and residue 8 and name h1) 1.8 0 3.2

  {imino proton to amino proton A h2 proton aromatic proton, or}
assign (segid QQQQ and residue 2 and name h1)(segid QQQQ and residue 17 and name h41) 1.8 0 3.2
assign (segid QQQQ and residue 2 and name h1)(segid QQQQ and residue 17 and name h42) 1.8 0 3.2
assign (segid QQQQ and residue 3 and name h3)(segid QQQQ and residue 16 and name h2) 1.8 0 3.2
assign (segid QQQQ and residue 4 and name h1)(segid QQQQ and residue 15 and name h41) 1.8 0 3.2
assign (segid QQQQ and residue 4 and name h1)(segid QQQQ and residue 15 and name h42) 1.8 0 3.2
assign (segid QQQQ and residue 5 and name h1)(segid QQQQ and residue 14 and name h41) 1.8 0 3.2 
assign (segid QQQQ and residue 5 and name h1)(segid QQQQ and residue 14 and name h42) 1.8 0 3.2
assign (segid QQQQ and residue 6 and name h1)(segid QQQQ and residue 13 and name h41) 1.8 0 3.2
assign (segid QQQQ and residue 6 and name h1)(segid QQQQ and residue 13 and name h42) 1.8 0 3.2
assign (segid QQQQ and residue 6 and name h1)(segid QQQQ and residue 7 and name h2) 1.8 0 3.2
assign (segid QQQQ and residue 12 and name h3)(segid QQQQ and residue 7 and name h2) 1.8 0 3.2
assign (segid QQQQ and residue 12 and name h3)(segid QQQQ and residue 7 and name h61) 1.8 0 3.2 
assign (segid QQQQ and residue 12 and name h3)(segid QQQQ and residue 7 and name h62) 1.8 0 3.2
assign (segid QQQQ and residue 12 and name h3)(segid QQQQ and residue 13 and name h41) 1.8 0 3.2
assign (segid QQQQ and residue 12 and name h3)(segid QQQQ and residue 13 and name h42) 1.8 0 3.2
{assign (segid QQQQ and residue 11 and name h1)(segid QQQQ and residue 11 and name h1') 1.8 0 3.2} 
assign (segid QQQQ and residue 8 and name h1)(segid QQQQ and residue 8 and name h21) 1.8 0 3.2
assign (segid QQQQ and residue 8 and name h1)(segid QQQQ and residue 8 and name h22) 1.8 0 3.2
assign (segid QQQQ and residue 8 and name h1)(segid QQQQ and residue 10 and name h6) 1.8 0 3.2
assign (segid QQQQ and residue 8 and name h1)(segid QQQQ and residue 11 and name h8) 1.8 0 3.2
{vice versa for G8 and G11}

{Total 27}


{Distance restriction for nonexchangeable protons from D2O NOESY}
 
{G1}
assign (segid QQQQ and residue 1 and name h1')(segid QQQQ and residue 1 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 1 and name h8)(segid QQQQ and residue 1 and name h2'') 2.0 0 2.0
assign (segid QQQQ and residue 1 and name h8)(segid QQQQ and residue 1 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 1 and name h8)(segid QQQQ and residue 1 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 1 and name h8)(segid QQQQ and residue 2 and name h8) 3.0 0 4.0
assign (segid QQQQ and residue 1 and name h1')(segid QQQQ and residue 2 and name h1') 3.0 0 4.0

{G2}
assign (segid QQQQ and residue 2 and name h1')(segid QQQQ and residue 2 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 2 and name h8)(segid QQQQ and residue 1 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 2 and name h8)(segid QQQQ and residue 2 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 2 and name h8)(segid QQQQ and residue 1 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 2 and name h8)(segid QQQQ and residue 1 and name h3') 2.0 0 2.0
assign (segid QQQQ and residue 2 and name h8)(segid QQQQ and residue 2 and name h2'') 2.5 0 2.5
assign (segid QQQQ and residue 2 and name h8)(segid QQQQ and residue 3 and name h6) 3.0 0 4.0
assign (segid QQQQ and residue 2 and name h8)(segid QQQQ and residue 3 and name h5) 3.0 0 4.0
assign (segid QQQQ and residue 2 and name h1')(segid QQQQ and residue 3 and name h1') 3.0 0 4.0

{U3}
assign (segid QQQQ and residue 3 and name h1')(segid QQQQ and residue 3 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 3 and name h6)(segid QQQQ and residue 2 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 3 and name h6)(segid QQQQ and residue 2 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 3 and name h6)(segid QQQQ and residue 3 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 3 and name h6)(segid QQQQ and residue 3 and name h2'') 2.0 0 2.0
assign (segid QQQQ and residue 3 and name h6)(segid QQQQ and residue 3 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 3 and name h6)(segid QQQQ and residue 3 and name h5) 1.8 0 1.4
assign (segid QQQQ and residue 3 and name h6)(segid QQQQ and residue 4 and name h8) 3.0 0 4.0
assign (segid QQQQ and residue 3 and name h5)(segid QQQQ and residue 2 and name h1') 3.0 0 4.0
assign (segid QQQQ and residue 3 and name h5)(segid QQQQ and residue 3 and name h1') 3.0 0 4.0

{G4}
assign (segid QQQQ and residue 4 and name h1')(segid QQQQ and residue 4 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 4 and name h8)(segid QQQQ and residue 3 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 4 and name h8)(segid QQQQ and residue 3 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 4 and name h8)(segid QQQQ and residue 3 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 4 and name h8)(segid QQQQ and residue 4 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 4 and name h8)(segid QQQQ and residue 4 and name h2'') 2.5 0 2.5
assign (segid QQQQ and residue 4 and name h8)(segid QQQQ and residue 4 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 4 and name h8)(segid QQQQ and residue 5 and name h8) 3.0 0 4.0

{G5}
assign (segid QQQQ and residue 5 and name h1')(segid QQQQ and residue 5 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 5 and name h8)(segid QQQQ and residue 4 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 5 and name h8)(segid QQQQ and residue 4 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 5 and name h8)(segid QQQQ and residue 4 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 5 and name h8)(segid QQQQ and residue 5 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 5 and name h8)(segid QQQQ and residue 5 and name h2'') 2.5 0 2.5
assign (segid QQQQ and residue 5 and name h8)(segid QQQQ and residue 5 and name h3') 2.0 0 2.0
assign (segid QQQQ and residue 5 and name h8)(segid QQQQ and residue 5 and name h4') 2.5 0 2.5
assign (segid QQQQ and residue 5 and name h8)(segid QQQQ and residue 6 and name h8) 3.0 0 4.0

{G6}
assign (segid QQQQ and residue 6 and name h1')(segid QQQQ and residue 6 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 6 and name h8)(segid QQQQ and residue 5 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 6 and name h8)(segid QQQQ and residue 5 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 6 and name h8)(segid QQQQ and residue 5 and name h3') 2.0 0 2.0
assign (segid QQQQ and residue 6 and name h8)(segid QQQQ and residue 6 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 6 and name h8)(segid QQQQ and residue 6 and name h2'') 2.0 0 2.0
assign (segid QQQQ and residue 6 and name h8)(segid QQQQ and residue 6 and name h3') 2.0 0 2.0
assign (segid QQQQ and residue 6 and name h8)(segid QQQQ and residue 6 and name h4') 2.5 0 2.5
assign (segid QQQQ and residue 6 and name h8)(segid QQQQ and residue 7 and name h8) 2.5 0 2.5
assign (segid QQQQ and residue 6 and name h1')(segid QQQQ and residue 7 and name h1') 3.0 0 4.0

{A7}
assign (segid QQQQ and residue 7 and name h1')(segid QQQQ and residue 7 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 7 and name h8)(segid QQQQ and residue 6 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 7 and name h8)(segid QQQQ and residue 6 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 7 and name h8)(segid QQQQ and residue 6 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 7 and name h8)(segid QQQQ and residue 7 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 7 and name h8)(segid QQQQ and residue 7 and name h2'') 2.0 0 2.0
assign (segid QQQQ and residue 7 and name h8)(segid QQQQ and residue 7 and name h3') 2.0 0 2.0
assign (segid QQQQ and residue 7 and name h8)(segid QQQQ and residue 8 and name h8) 3.0 0 4.0
assign (segid QQQQ and residue 7 and name h2)(segid QQQQ and residue 13 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 7 and name h2)(segid QQQQ and residue 8 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 7 and name h2)(segid QQQQ and residue 7 and name h1') 3.0 0 4.0
assign (segid QQQQ and residue 7 and name h2)(segid QQQQ and residue 8 and name h8) 3.0 0 4.0

{G8}
assign (segid QQQQ and residue 8 and name h1')(segid QQQQ and residue 8 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 8 and name h8)(segid QQQQ and residue 7 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 8 and name h8)(segid QQQQ and residue 7 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 8 and name h8)(segid QQQQ and residue 7 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 8 and name h8)(segid QQQQ and residue 8 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 8 and name h8)(segid QQQQ and residue 8 and name h2'') 2.5 0 2.5
assign (segid QQQQ and residue 8 and name h8)(segid QQQQ and residue 8 and name h3') 2.0 0 2.0
assign (segid QQQQ and residue 8 and name h8)(segid QQQQ and residue 8 and name h4') 3.0 0 4.0
assign (segid QQQQ and residue 8 and name h8)(segid QQQQ and residue 9 and name h3') 3.0 0 4.0
assign (segid QQQQ and residue 8 and name h8)(segid QQQQ and residue 10 and name h5) 3.0 0 4.0
assign (segid QQQQ and residue 8 and name h8)(segid QQQQ and residue 10 and name h6) 3.0 0 4.0

{A9}
assign (segid QQQQ and residue 9 and name h1')(segid QQQQ and residue 9 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 9 and name h8)(segid QQQQ and residue 8 and name h1') 3.0 0 4.0
assign (segid QQQQ and residue 9 and name h8)(segid QQQQ and residue 8 and name h2'') 2.5 0 2.5
assign (segid QQQQ and residue 9 and name h8)(segid QQQQ and residue 9 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 9 and name h8)(segid QQQQ and residue 9 and name h2'') 2.5 0 2.5
assign (segid QQQQ and residue 9 and name h8)(segid QQQQ and residue 9 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 9 and name h8)(segid QQQQ and residue 9 and name h4') 3.0 0 4.0
assign (segid QQQQ and residue 9 and name h8)(segid QQQQ and residue 10 and name h5) 3.0 0 4.0
assign (segid QQQQ and residue 9 and name h8)(segid QQQQ and residue 10 and name h6) 3.0 0 4.0
assign (segid QQQQ and residue 9 and name h2)(segid QQQQ and residue 10 and name h1') 3.0 0 4.0
{assign (segid QQQQ and residue 9 and name h2)(segid QQQQ and residue 11 and name h8) 3.0 0 4.0}
{assign (segid QQQQ and residue 9 and name h2)(segid QQQQ and residue 12 and name h1') 3.0 0 4.0}

{C10}
assign (segid QQQQ and residue 10 and name h1')(segid QQQQ and residue 10 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 10 and name h6)(segid QQQQ and residue 9 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 10 and name h6)(segid QQQQ and residue 9 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 10 and name h6)(segid QQQQ and residue 9 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 10 and name h6)(segid QQQQ and residue 9 and name h4') 3.0 0 4.0
assign (segid QQQQ and residue 10 and name h6)(segid QQQQ and residue 10 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 10 and name h6)(segid QQQQ and residue 10 and name h2'') 2.0 0 2.0
assign (segid QQQQ and residue 10 and name h6)(segid QQQQ and residue 10 and name h3') 2.0 0 2.0
assign (segid QQQQ and residue 10 and name h6)(segid QQQQ and residue 10 and name h4') 3.0 0 4.0
assign (segid QQQQ and residue 10 and name h6)(segid QQQQ and residue 8 and name h1') 3.0 0 4.0
assign (segid QQQQ and residue 10 and name h6)(segid QQQQ and residue 10 and name h5) 1.8 0 1.4
assign (segid QQQQ and residue 10 and name h6)(segid QQQQ and residue 11 and name h8) 3.0 0 4.0
assign (segid QQQQ and residue 10 and name h5)(segid QQQQ and residue 8 and name h1') 2.0 0 2.0
assign (segid QQQQ and residue 10 and name h5)(segid QQQQ and residue 8 and name h2'') 1.8 0 1.4
{assign (segid QQQQ and residue 10 and name h1')(segid QQQQ and residue 11 and name h1') 3.0 0 4.0}

{G11}
assign (segid QQQQ and residue 11 and name h1')(segid QQQQ and residue 11 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 11 and name h8)(segid QQQQ and residue 10 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 11 and name h8)(segid QQQQ and residue 10 and name h2'') 2.0 0 2.0
assign (segid QQQQ and residue 11 and name h8)(segid QQQQ and residue 10 and name h3') 3.0 0 4.0
assign (segid QQQQ and residue 11 and name h8)(segid QQQQ and residue 10 and name h4') 3.0 0 4.0
assign (segid QQQQ and residue 11 and name h8)(segid QQQQ and residue 11 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 11 and name h8)(segid QQQQ and residue 11 and name h2'') 3.0 0 4.0
assign (segid QQQQ and residue 11 and name h8)(segid QQQQ and residue 11 and name h3') 3.0 0 4.0
assign (segid QQQQ and residue 11 and name h8)(segid QQQQ and residue 11 and name h4') 3.0 0 4.0


{U12}
assign (segid QQQQ and residue 12 and name h1')(segid QQQQ and residue 12 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 12 and name h6)(segid QQQQ and residue 11 and name h1') 3.0 0 4.0
assign (segid QQQQ and residue 12 and name h6)(segid QQQQ and residue 11 and name h2'') 2.5 0 2.5
{assign (segid QQQQ and residue 12 and name h6)(segid QQQQ and residue 11 and name h4') 3.0 0 4.0}
assign (segid QQQQ and residue 12 and name h6)(segid QQQQ and residue 12 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 12 and name h6)(segid QQQQ and residue 12 and name h2') 3.0 0 4.0
assign (segid QQQQ and residue 12 and name h6)(segid QQQQ and residue 12 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 12 and name h6)(segid QQQQ and residue 12 and name h4') 2.5 0 2.5
assign (segid QQQQ and residue 12 and name h6)(segid QQQQ and residue 12 and name h5) 1.8 0 1.4

{C13}
assign (segid QQQQ and residue 13 and name h1')(segid QQQQ and residue 13 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 13 and name h6)(segid QQQQ and residue 12 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 13 and name h6)(segid QQQQ and residue 12 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 13 and name h6)(segid QQQQ and residue 12 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 13 and name h6)(segid QQQQ and residue 12 and name h4') 3.0 0 4.0
assign (segid QQQQ and residue 13 and name h6)(segid QQQQ and residue 13 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 13 and name h6)(segid QQQQ and residue 13 and name h2'') 3.0 0 4.0
assign (segid QQQQ and residue 13 and name h6)(segid QQQQ and residue 13 and name h3') 2.0 0 2.0
assign (segid QQQQ and residue 13 and name h6)(segid QQQQ and residue 13 and name h5) 1.8 0 1.4
assign (segid QQQQ and residue 13 and name h6)(segid QQQQ and residue 14 and name h6) 3.0 0 4.0
assign (segid QQQQ and residue 13 and name h5)(segid QQQQ and residue 13 and name h1') 3.0 0 4.0
assign (segid QQQQ and residue 13 and name h5)(segid QQQQ and residue 14 and name h5) 3.0 0 4.0

{C14}
assign (segid QQQQ and residue 14 and name h1')(segid QQQQ and residue 14 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 14 and name h6)(segid QQQQ and residue 13 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 14 and name h6)(segid QQQQ and residue 13 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 14 and name h6)(segid QQQQ and residue 13 and name h3') 2.0 0 2.0
assign (segid QQQQ and residue 14 and name h6)(segid QQQQ and residue 14 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 14 and name h6)(segid QQQQ and residue 14 and name h2'') 2.0 0 2.0
assign (segid QQQQ and residue 14 and name h6)(segid QQQQ and residue 14 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 14 and name h6)(segid QQQQ and residue 14 and name h5) 1.8 0 1.4
assign (segid QQQQ and residue 14 and name h6)(segid QQQQ and residue 15 and name h6) 3.0 0 4.0

{C15}
assign (segid QQQQ and residue 15 and name h1')(segid QQQQ and residue 15 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 15 and name h6)(segid QQQQ and residue 14 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 15 and name h6)(segid QQQQ and residue 14 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 15 and name h6)(segid QQQQ and residue 14 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 15 and name h6)(segid QQQQ and residue 15 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 15 and name h6)(segid QQQQ and residue 15 and name h2'') 3.0 0 4.0
assign (segid QQQQ and residue 15 and name h6)(segid QQQQ and residue 15 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 15 and name h6)(segid QQQQ and residue 15 and name h5) 1.8 0 1.4
assign (segid QQQQ and residue 15 and name h5)(segid QQQQ and residue 14 and name h1') 3.0 0 4.0
assign (segid QQQQ and residue 15 and name h5)(segid QQQQ and residue 16 and name h8) 3.0 0 4.0
assign (segid QQQQ and residue 15 and name h6)(segid QQQQ and residue 16 and name h8) 3.0 0 4.0

{A16}
assign (segid QQQQ and residue 16 and name h1')(segid QQQQ and residue 16 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 16 and name h8)(segid QQQQ and residue 15 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 16 and name h8)(segid QQQQ and residue 15 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 16 and name h8)(segid QQQQ and residue 15 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 16 and name h8)(segid QQQQ and residue 16 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 16 and name h8)(segid QQQQ and residue 16 and name h2'') 2.5 0 2.5
assign (segid QQQQ and residue 16 and name h8)(segid QQQQ and residue 16 and name h3') 2.5 0 2.5
assign (segid QQQQ and residue 16 and name h8)(segid QQQQ and residue 16 and name h4') 3.0 0 4.0
assign (segid QQQQ and residue 16 and name h8)(segid QQQQ and residue 17 and name h6) 3.0 0 4.0
assign (segid QQQQ and residue 16 and name h8)(segid QQQQ and residue 17 and name h5) 3.0 0 4.0
assign (segid QQQQ and residue 16 and name h2)(segid QQQQ and residue 17 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 16 and name h2)(segid QQQQ and residue 4 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 16 and name h2)(segid QQQQ and residue 16 and name h1') 3.0 0 4.0
assign (segid QQQQ and residue 16 and name h2)(segid QQQQ and residue 4 and name h8) 3.0 0 4.0

{C17}
assign (segid QQQQ and residue 17 and name h1')(segid QQQQ and residue 17 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 17 and name h6)(segid QQQQ and residue 16 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 17 and name h6)(segid QQQQ and residue 16 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 17 and name h6)(segid QQQQ and residue 16 and name h3') 1.8 0 1.4
assign (segid QQQQ and residue 17 and name h6)(segid QQQQ and residue 16 and name h4') 3.0 0 4.0
assign (segid QQQQ and residue 17 and name h6)(segid QQQQ and residue 17 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 17 and name h6)(segid QQQQ and residue 17 and name h2'') 2.5 0 2.5
assign (segid QQQQ and residue 17 and name h6)(segid QQQQ and residue 17 and name h3') 2.0 0 2.0
assign (segid QQQQ and residue 17 and name h6)(segid QQQQ and residue 17 and name h5) 1.8 0 1.4
assign (segid QQQQ and residue 17 and name h6)(segid QQQQ and residue 18 and name h6) 3.0 0 4.0
assign (segid QQQQ and residue 17 and name h6)(segid QQQQ and residue 18 and name h5) 3.0 0 4.0

{C18}
assign (segid QQQQ and residue 18 and name h1')(segid QQQQ and residue 18 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 18 and name h6)(segid QQQQ and residue 17 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 18 and name h6)(segid QQQQ and residue 17 and name h2'') 1.8 0 1.4
assign (segid QQQQ and residue 18 and name h6)(segid QQQQ and residue 17 and name h3') 2.0 0 2.0
assign (segid QQQQ and residue 18 and name h6)(segid QQQQ and residue 18 and name h1') 2.5 0 2.5
assign (segid QQQQ and residue 18 and name h6)(segid QQQQ and residue 18 and name h2'') 2.0 0 2.0
assign (segid QQQQ and residue 18 and name h6)(segid QQQQ and residue 18 and name h5) 1.8 0 1.4

{BASE PAIRING - based on standard H-bond distances}

 {base pair G1-C18}
assign (segid RRRR and residue 18 and name h41)(segid RRRR and residue 1 and name o6) 1.7 .1 .1
assign (segid RRRR and residue 18 and name n3)(segid RRRR and residue 1 and name h21) 3.0 .1 .1
assign (segid RRRR and residue 18 and name o2)(segid RRRR and residue 1 and name h21) 2.0 .1 .1
assign (segid RRRR and residue 18 and name n3)(segid RRRR and residue 1 and name h1) 1.9 .1 .1
assign (segid RRRR and residue 18 and name n3)(segid RRRR and residue 1 and name n1) 2.9 .1 .1

{base pair G2-C17}
assign (segid RRRR and residue 17 and name h41)(segid RRRR and residue 2 and name o6) 1.7 .1 .1
assign (segid RRRR and residue 17 and name n3)(segid RRRR and residue 2 and name h21) 3.0 .1 .1
assign (segid RRRR and residue 17 and name o2)(segid RRRR and residue 2 and name h21) 2.0 .1 .1
assign (segid RRRR and residue 17 and name n3)(segid RRRR and residue 2 and name h1) 1.9 .1 .1
assign (segid RRRR and residue 17 and name n3)(segid RRRR and residue 2 and name n1) 2.9 .1 .1      

{base pairing U3-A16}
assign (segid RRRR and residue 16 and name h2)(segid RRRR and residue 3 and name o2) 3.2 .1 .1  {1.7 1.7 .1}
assign (segid RRRR and residue 16 and name n1)(segid RRRR and residue 3 and name h3) 1.9 .1 .1  {3.0 .1 .1}
assign (segid RRRR and residue 16 and name h61)(segid RRRR and residue 3 and name o4) 1.8 .1 .1 {2.0 .1 .1}
assign (segid RRRR and residue 16 and name h2)(segid RRRR and residue 3 and name h3) 2.9 .1 .1  {1.9 .1 .1} 
assign (segid RRRR and residue 16 and name n1)(segid RRRR and residue 3 and name n3) 2.9 .1 .1 
       
      {base pair G4-C15}
assign (segid RRRR and residue 15 and name h41)(segid RRRR and residue 4 and name o6) 1.7 .1 .1
assign (segid RRRR and residue 15 and name n3)(segid RRRR and residue 4 and name h21) 3.0 .1 .1
assign (segid RRRR and residue 15 and name o2)(segid RRRR and residue 4 and name h21) 2.0 .1 .1
assign (segid RRRR and residue 15 and name n3)(segid RRRR and residue 4 and name h1) 1.9 .1 .1 
assign (segid RRRR and residue 15 and name n3)(segid RRRR and residue 4 and name n1) 2.9 .1 .1 
 
      {base pair G5-C14}
assign (segid RRRR and residue 14 and name h41)(segid RRRR and residue 5 and name o6) 1.7 .1 .1
assign (segid RRRR and residue 14 and name n3)(segid RRRR and residue 5 and name h21) 3.0 .1 .1
assign (segid RRRR and residue 14 and name o2)(segid RRRR and residue 5 and name h21) 2.0 .1 .1
assign (segid RRRR and residue 14 and name n3)(segid RRRR and residue 5 and name h1) 1.9 .1 .1 
assign (segid RRRR and residue 14 and name n3)(segid RRRR and residue 5 and name n1) 2.9 .1 .1        

      {base pair G6-C13}
assign (segid RRRR and residue 13 and name h41)(segid RRRR and residue 6 and name o6) 1.7 .1 .1
assign (segid RRRR and residue 13 and name n3)(segid RRRR and residue 6 and name h21) 3.0 .1 .1
assign (segid RRRR and residue 13 and name o2)(segid RRRR and residue 6 and name h21) 2.0 .1 .1
assign (segid RRRR and residue 13 and name n3)(segid RRRR and residue 6 and name h1) 1.9 .1 .1 
assign (segid RRRR and residue 13 and name n3)(segid RRRR and residue 6 and name n1) 2.9 .1 .1       
 
      {base pair A7-U12}
assign (segid RRRR and residue 7 and name h2)(segid RRRR and residue 12 and name o2) 3.2 .1 .1  {1.7 1.7 .1}
assign (segid RRRR and residue 7 and name n1)(segid RRRR and residue 12 and name h3) 1.9 .1 .1 {3.0 .1 .1}
assign (segid RRRR and residue 7 and name h61)(segid RRRR and residue 12 and name o4) 1.8 .1 .1 {2.0 .1 .1}
assign (segid RRRR and residue 7 and name h2)(segid RRRR and residue 12 and name h3) 2.9 .1 .1 {1.9 .1 .1}
assign (segid RRRR and residue 7 and name n1)(segid RRRR and residue 12 and name n3) 2.9 .1 .1


 {DISTANCE RESTRICTIONS FOR EXCHANGEABLE PROTONS FROM THE H2O NOESY}

{from 300ms and 200ms H2O NOESY at 20c and 100ms H2O NOESY at 10c}
  {imino proton to imino proton}
assign (segid RRRR and residue 2 and name h1)(segid RRRR and residue 3 and name h3) 1.8 0 3.2
assign (segid RRRR and residue 3 and name h3)(segid RRRR and residue 4 and name h1) 1.8 0 3.2
assign (segid RRRR and residue 4 and name h1)(segid RRRR and residue 5 and name h1) 1.8 0 3.2
assign (segid RRRR and residue 5 and name h1)(segid RRRR and residue 6 and name h1) 1.8 0 3.2
assign (segid RRRR and residue 6 and name h1)(segid RRRR and residue 12 and name h3) 1.8 0 3.2
assign (segid RRRR and residue 12 and name h3)(segid RRRR and residue 8 and name h1) 1.8 0 3.2

  {imino proton to amino proton A h2 proton aromatic proton, or}
assign (segid RRRR and residue 2 and name h1)(segid RRRR and residue 17 and name h41) 1.8 0 3.2
assign (segid RRRR and residue 2 and name h1)(segid RRRR and residue 17 and name h42) 1.8 0 3.2
assign (segid RRRR and residue 3 and name h3)(segid RRRR and residue 16 and name h2) 1.8 0 3.2
assign (segid RRRR and residue 4 and name h1)(segid RRRR and residue 15 and name h41) 1.8 0 3.2
assign (segid RRRR and residue 4 and name h1)(segid RRRR and residue 15 and name h42) 1.8 0 3.2
assign (segid RRRR and residue 5 and name h1)(segid RRRR and residue 14 and name h41) 1.8 0 3.2 
assign (segid RRRR and residue 5 and name h1)(segid RRRR and residue 14 and name h42) 1.8 0 3.2
assign (segid RRRR and residue 6 and name h1)(segid RRRR and residue 13 and name h41) 1.8 0 3.2
assign (segid RRRR and residue 6 and name h1)(segid RRRR and residue 13 and name h42) 1.8 0 3.2
assign (segid RRRR and residue 6 and name h1)(segid RRRR and residue 7 and name h2) 1.8 0 3.2
assign (segid RRRR and residue 12 and name h3)(segid RRRR and residue 7 and name h2) 1.8 0 3.2
assign (segid RRRR and residue 12 and name h3)(segid RRRR and residue 7 and name h61) 1.8 0 3.2 
assign (segid RRRR and residue 12 and name h3)(segid RRRR and residue 7 and name h62) 1.8 0 3.2
assign (segid RRRR and residue 12 and name h3)(segid RRRR and residue 13 and name h41) 1.8 0 3.2
assign (segid RRRR and residue 12 and name h3)(segid RRRR and residue 13 and name h42) 1.8 0 3.2
{assign (segid RRRR and residue 11 and name h1)(segid RRRR and residue 11 and name h1') 1.8 0 3.2} 
assign (segid RRRR and residue 8 and name h1)(segid RRRR and residue 8 and name h21) 1.8 0 3.2
assign (segid RRRR and residue 8 and name h1)(segid RRRR and residue 8 and name h22) 1.8 0 3.2
assign (segid RRRR and residue 8 and name h1)(segid RRRR and residue 10 and name h6) 1.8 0 3.2
assign (segid RRRR and residue 8 and name h1)(segid RRRR and residue 11 and name h8) 1.8 0 3.2

{Total 27}

{Distance restriction for nonexchangeable protons from D2O NOESY}
 
{G1}
assign (segid RRRR and residue 1 and name h1')(segid RRRR and residue 1 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 1 and name h8)(segid RRRR and residue 1 and name h2'') 2.0 0 2.0
assign (segid RRRR and residue 1 and name h8)(segid RRRR and residue 1 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 1 and name h8)(segid RRRR and residue 1 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 1 and name h8)(segid RRRR and residue 2 and name h8) 3.0 0 4.0
assign (segid RRRR and residue 1 and name h1')(segid RRRR and residue 2 and name h1') 3.0 0 4.0

{G2}
assign (segid RRRR and residue 2 and name h1')(segid RRRR and residue 2 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 2 and name h8)(segid RRRR and residue 1 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 2 and name h8)(segid RRRR and residue 2 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 2 and name h8)(segid RRRR and residue 1 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 2 and name h8)(segid RRRR and residue 1 and name h3') 2.0 0 2.0
assign (segid RRRR and residue 2 and name h8)(segid RRRR and residue 2 and name h2'') 2.5 0 2.5
assign (segid RRRR and residue 2 and name h8)(segid RRRR and residue 3 and name h6) 3.0 0 4.0
assign (segid RRRR and residue 2 and name h8)(segid RRRR and residue 3 and name h5) 3.0 0 4.0
assign (segid RRRR and residue 2 and name h1')(segid RRRR and residue 3 and name h1') 3.0 0 4.0

{U3}
assign (segid RRRR and residue 3 and name h1')(segid RRRR and residue 3 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 3 and name h6)(segid RRRR and residue 2 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 3 and name h6)(segid RRRR and residue 2 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 3 and name h6)(segid RRRR and residue 3 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 3 and name h6)(segid RRRR and residue 3 and name h2'') 2.0 0 2.0
assign (segid RRRR and residue 3 and name h6)(segid RRRR and residue 3 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 3 and name h6)(segid RRRR and residue 3 and name h5) 1.8 0 1.4
assign (segid RRRR and residue 3 and name h6)(segid RRRR and residue 4 and name h8) 3.0 0 4.0
assign (segid RRRR and residue 3 and name h5)(segid RRRR and residue 2 and name h1') 3.0 0 4.0
assign (segid RRRR and residue 3 and name h5)(segid RRRR and residue 3 and name h1') 3.0 0 4.0

{G4}
assign (segid RRRR and residue 4 and name h1')(segid RRRR and residue 4 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 4 and name h8)(segid RRRR and residue 3 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 4 and name h8)(segid RRRR and residue 3 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 4 and name h8)(segid RRRR and residue 3 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 4 and name h8)(segid RRRR and residue 4 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 4 and name h8)(segid RRRR and residue 4 and name h2'') 2.5 0 2.5
assign (segid RRRR and residue 4 and name h8)(segid RRRR and residue 4 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 4 and name h8)(segid RRRR and residue 5 and name h8) 3.0 0 4.0

{G5}
assign (segid RRRR and residue 5 and name h1')(segid RRRR and residue 5 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 5 and name h8)(segid RRRR and residue 4 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 5 and name h8)(segid RRRR and residue 4 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 5 and name h8)(segid RRRR and residue 4 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 5 and name h8)(segid RRRR and residue 5 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 5 and name h8)(segid RRRR and residue 5 and name h2'') 2.5 0 2.5
assign (segid RRRR and residue 5 and name h8)(segid RRRR and residue 5 and name h3') 2.0 0 2.0
assign (segid RRRR and residue 5 and name h8)(segid RRRR and residue 5 and name h4') 2.5 0 2.5
assign (segid RRRR and residue 5 and name h8)(segid RRRR and residue 6 and name h8) 3.0 0 4.0

{G6}
assign (segid RRRR and residue 6 and name h1')(segid RRRR and residue 6 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 6 and name h8)(segid RRRR and residue 5 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 6 and name h8)(segid RRRR and residue 5 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 6 and name h8)(segid RRRR and residue 5 and name h3') 2.0 0 2.0
assign (segid RRRR and residue 6 and name h8)(segid RRRR and residue 6 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 6 and name h8)(segid RRRR and residue 6 and name h2'') 2.0 0 2.0
assign (segid RRRR and residue 6 and name h8)(segid RRRR and residue 6 and name h3') 2.0 0 2.0
assign (segid RRRR and residue 6 and name h8)(segid RRRR and residue 6 and name h4') 2.5 0 2.5
assign (segid RRRR and residue 6 and name h8)(segid RRRR and residue 7 and name h8) 2.5 0 2.5
assign (segid RRRR and residue 6 and name h1')(segid RRRR and residue 7 and name h1') 3.0 0 4.0

{A7}
assign (segid RRRR and residue 7 and name h1')(segid RRRR and residue 7 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 7 and name h8)(segid RRRR and residue 6 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 7 and name h8)(segid RRRR and residue 6 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 7 and name h8)(segid RRRR and residue 6 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 7 and name h8)(segid RRRR and residue 7 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 7 and name h8)(segid RRRR and residue 7 and name h2'') 2.0 0 2.0
assign (segid RRRR and residue 7 and name h8)(segid RRRR and residue 7 and name h3') 2.0 0 2.0
assign (segid RRRR and residue 7 and name h8)(segid RRRR and residue 8 and name h8) 3.0 0 4.0
assign (segid RRRR and residue 7 and name h2)(segid RRRR and residue 13 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 7 and name h2)(segid RRRR and residue 8 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 7 and name h2)(segid RRRR and residue 7 and name h1') 3.0 0 4.0
assign (segid RRRR and residue 7 and name h2)(segid RRRR and residue 8 and name h8) 3.0 0 4.0

{G8}
assign (segid RRRR and residue 8 and name h1')(segid RRRR and residue 8 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 8 and name h8)(segid RRRR and residue 7 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 8 and name h8)(segid RRRR and residue 7 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 8 and name h8)(segid RRRR and residue 7 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 8 and name h8)(segid RRRR and residue 8 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 8 and name h8)(segid RRRR and residue 8 and name h2'') 2.5 0 2.5
assign (segid RRRR and residue 8 and name h8)(segid RRRR and residue 8 and name h3') 2.0 0 2.0
assign (segid RRRR and residue 8 and name h8)(segid RRRR and residue 8 and name h4') 3.0 0 4.0
assign (segid RRRR and residue 8 and name h8)(segid RRRR and residue 9 and name h3') 3.0 0 4.0
assign (segid RRRR and residue 8 and name h8)(segid RRRR and residue 10 and name h5) 3.0 0 4.0
assign (segid RRRR and residue 8 and name h8)(segid RRRR and residue 10 and name h6) 3.0 0 4.0

{A9}
assign (segid RRRR and residue 9 and name h1')(segid RRRR and residue 9 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 9 and name h8)(segid RRRR and residue 8 and name h1') 3.0 0 4.0
assign (segid RRRR and residue 9 and name h8)(segid RRRR and residue 8 and name h2'') 2.5 0 2.5
assign (segid RRRR and residue 9 and name h8)(segid RRRR and residue 9 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 9 and name h8)(segid RRRR and residue 9 and name h2'') 2.5 0 2.5
assign (segid RRRR and residue 9 and name h8)(segid RRRR and residue 9 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 9 and name h8)(segid RRRR and residue 9 and name h4') 3.0 0 4.0
assign (segid RRRR and residue 9 and name h8)(segid RRRR and residue 10 and name h5) 3.0 0 4.0
assign (segid RRRR and residue 9 and name h8)(segid RRRR and residue 10 and name h6) 3.0 0 4.0
assign (segid RRRR and residue 9 and name h2)(segid RRRR and residue 10 and name h1') 3.0 0 4.0
{assign (segid RRRR and residue 9 and name h2)(segid RRRR and residue 11 and name h8) 3.0 0 4.0}
{assign (segid RRRR and residue 9 and name h2)(segid RRRR and residue 12 and name h1') 3.0 0 4.0}

{C10}
assign (segid RRRR and residue 10 and name h1')(segid RRRR and residue 10 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 10 and name h6)(segid RRRR and residue 9 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 10 and name h6)(segid RRRR and residue 9 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 10 and name h6)(segid RRRR and residue 9 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 10 and name h6)(segid RRRR and residue 9 and name h4') 3.0 0 4.0
assign (segid RRRR and residue 10 and name h6)(segid RRRR and residue 10 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 10 and name h6)(segid RRRR and residue 10 and name h2'') 2.0 0 2.0
assign (segid RRRR and residue 10 and name h6)(segid RRRR and residue 10 and name h3') 2.0 0 2.0
assign (segid RRRR and residue 10 and name h6)(segid RRRR and residue 10 and name h4') 3.0 0 4.0
assign (segid RRRR and residue 10 and name h6)(segid RRRR and residue 8 and name h1') 3.0 0 4.0
assign (segid RRRR and residue 10 and name h6)(segid RRRR and residue 10 and name h5) 1.8 0 1.4
assign (segid RRRR and residue 10 and name h6)(segid RRRR and residue 11 and name h8) 3.0 0 4.0
assign (segid RRRR and residue 10 and name h5)(segid RRRR and residue 8 and name h1') 2.0 0 2.0
assign (segid RRRR and residue 10 and name h5)(segid RRRR and residue 8 and name h2'') 1.8 0 1.4
{assign (segid RRRR and residue 10 and name h1')(segid RRRR and residue 11 and name h1') 3.0 0 4.0}

{G11}
assign (segid RRRR and residue 11 and name h1')(segid RRRR and residue 11 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 11 and name h8)(segid RRRR and residue 10 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 11 and name h8)(segid RRRR and residue 10 and name h2'') 2.0 0 2.0
assign (segid RRRR and residue 11 and name h8)(segid RRRR and residue 10 and name h3') 3.0 0 4.0
assign (segid RRRR and residue 11 and name h8)(segid RRRR and residue 10 and name h4') 3.0 0 4.0
assign (segid RRRR and residue 11 and name h8)(segid RRRR and residue 11 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 11 and name h8)(segid RRRR and residue 11 and name h2'') 3.0 0 4.0
assign (segid RRRR and residue 11 and name h8)(segid RRRR and residue 11 and name h3') 3.0 0 4.0
assign (segid RRRR and residue 11 and name h8)(segid RRRR and residue 11 and name h4') 3.0 0 4.0


{U12}
assign (segid RRRR and residue 12 and name h1')(segid RRRR and residue 12 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 12 and name h6)(segid RRRR and residue 11 and name h1') 3.0 0 4.0
assign (segid RRRR and residue 12 and name h6)(segid RRRR and residue 11 and name h2'') 2.5 0 2.5
{assign (segid RRRR and residue 12 and name h6)(segid RRRR and residue 11 and name h4') 3.0 0 4.0}
assign (segid RRRR and residue 12 and name h6)(segid RRRR and residue 12 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 12 and name h6)(segid RRRR and residue 12 and name h2') 3.0 0 4.0
assign (segid RRRR and residue 12 and name h6)(segid RRRR and residue 12 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 12 and name h6)(segid RRRR and residue 12 and name h4') 2.5 0 2.5
assign (segid RRRR and residue 12 and name h6)(segid RRRR and residue 12 and name h5) 1.8 0 1.4

{C13}
assign (segid RRRR and residue 13 and name h1')(segid RRRR and residue 13 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 13 and name h6)(segid RRRR and residue 12 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 13 and name h6)(segid RRRR and residue 12 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 13 and name h6)(segid RRRR and residue 12 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 13 and name h6)(segid RRRR and residue 12 and name h4') 3.0 0 4.0
assign (segid RRRR and residue 13 and name h6)(segid RRRR and residue 13 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 13 and name h6)(segid RRRR and residue 13 and name h2'') 3.0 0 4.0
assign (segid RRRR and residue 13 and name h6)(segid RRRR and residue 13 and name h3') 2.0 0 2.0
assign (segid RRRR and residue 13 and name h6)(segid RRRR and residue 13 and name h5) 1.8 0 1.4
assign (segid RRRR and residue 13 and name h6)(segid RRRR and residue 14 and name h6) 3.0 0 4.0
assign (segid RRRR and residue 13 and name h5)(segid RRRR and residue 13 and name h1') 3.0 0 4.0
assign (segid RRRR and residue 13 and name h5)(segid RRRR and residue 14 and name h5) 3.0 0 4.0

{C14}
assign (segid RRRR and residue 14 and name h1')(segid RRRR and residue 14 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 14 and name h6)(segid RRRR and residue 13 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 14 and name h6)(segid RRRR and residue 13 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 14 and name h6)(segid RRRR and residue 13 and name h3') 2.0 0 2.0
assign (segid RRRR and residue 14 and name h6)(segid RRRR and residue 14 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 14 and name h6)(segid RRRR and residue 14 and name h2'') 2.0 0 2.0
assign (segid RRRR and residue 14 and name h6)(segid RRRR and residue 14 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 14 and name h6)(segid RRRR and residue 14 and name h5) 1.8 0 1.4
assign (segid RRRR and residue 14 and name h6)(segid RRRR and residue 15 and name h6) 3.0 0 4.0

{C15}
assign (segid RRRR and residue 15 and name h1')(segid RRRR and residue 15 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 15 and name h6)(segid RRRR and residue 14 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 15 and name h6)(segid RRRR and residue 14 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 15 and name h6)(segid RRRR and residue 14 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 15 and name h6)(segid RRRR and residue 15 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 15 and name h6)(segid RRRR and residue 15 and name h2'') 3.0 0 4.0
assign (segid RRRR and residue 15 and name h6)(segid RRRR and residue 15 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 15 and name h6)(segid RRRR and residue 15 and name h5) 1.8 0 1.4
assign (segid RRRR and residue 15 and name h5)(segid RRRR and residue 14 and name h1') 3.0 0 4.0
assign (segid RRRR and residue 15 and name h5)(segid RRRR and residue 16 and name h8) 3.0 0 4.0
assign (segid RRRR and residue 15 and name h6)(segid RRRR and residue 16 and name h8) 3.0 0 4.0

{A16}
assign (segid RRRR and residue 16 and name h1')(segid RRRR and residue 16 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 16 and name h8)(segid RRRR and residue 15 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 16 and name h8)(segid RRRR and residue 15 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 16 and name h8)(segid RRRR and residue 15 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 16 and name h8)(segid RRRR and residue 16 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 16 and name h8)(segid RRRR and residue 16 and name h2'') 2.5 0 2.5
assign (segid RRRR and residue 16 and name h8)(segid RRRR and residue 16 and name h3') 2.5 0 2.5
assign (segid RRRR and residue 16 and name h8)(segid RRRR and residue 16 and name h4') 3.0 0 4.0
assign (segid RRRR and residue 16 and name h8)(segid RRRR and residue 17 and name h6) 3.0 0 4.0
assign (segid RRRR and residue 16 and name h8)(segid RRRR and residue 17 and name h5) 3.0 0 4.0
assign (segid RRRR and residue 16 and name h2)(segid RRRR and residue 17 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 16 and name h2)(segid RRRR and residue 4 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 16 and name h2)(segid RRRR and residue 16 and name h1') 3.0 0 4.0
assign (segid RRRR and residue 16 and name h2)(segid RRRR and residue 4 and name h8) 3.0 0 4.0

{C17}
assign (segid RRRR and residue 17 and name h1')(segid RRRR and residue 17 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 17 and name h6)(segid RRRR and residue 16 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 17 and name h6)(segid RRRR and residue 16 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 17 and name h6)(segid RRRR and residue 16 and name h3') 1.8 0 1.4
assign (segid RRRR and residue 17 and name h6)(segid RRRR and residue 16 and name h4') 3.0 0 4.0
assign (segid RRRR and residue 17 and name h6)(segid RRRR and residue 17 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 17 and name h6)(segid RRRR and residue 17 and name h2'') 2.5 0 2.5
assign (segid RRRR and residue 17 and name h6)(segid RRRR and residue 17 and name h3') 2.0 0 2.0
assign (segid RRRR and residue 17 and name h6)(segid RRRR and residue 17 and name h5) 1.8 0 1.4
assign (segid RRRR and residue 17 and name h6)(segid RRRR and residue 18 and name h6) 3.0 0 4.0
assign (segid RRRR and residue 17 and name h6)(segid RRRR and residue 18 and name h5) 3.0 0 4.0

{C18}
assign (segid RRRR and residue 18 and name h1')(segid RRRR and residue 18 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 18 and name h6)(segid RRRR and residue 17 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 18 and name h6)(segid RRRR and residue 17 and name h2'') 1.8 0 1.4
assign (segid RRRR and residue 18 and name h6)(segid RRRR and residue 17 and name h3') 2.0 0 2.0
assign (segid RRRR and residue 18 and name h6)(segid RRRR and residue 18 and name h1') 2.5 0 2.5
assign (segid RRRR and residue 18 and name h6)(segid RRRR and residue 18 and name h2'') 2.0 0 2.0
assign (segid RRRR and residue 18 and name h6)(segid RRRR and residue 18 and name h5) 1.8 0 1.4

{intermolecular noe between QQQQ and RRRR}

{base pairing between G11 and C10 from two strands based on N14-N15 filter noesy}
assign (segid QQQQ and residue 10 and name h41)(segid RRRR and residue 11 and name o6) 1.7 .1 .1
assign (segid QQQQ and residue 10 and name n3)(segid RRRR and residue 11 and name h21) 3.0 .1 .1
assign (segid QQQQ and residue 10 and name o2)(segid RRRR and residue 11 and name h21) 2.0 .1 .1
assign (segid QQQQ and residue 10 and name n3)(segid RRRR and residue 11 and name h1) 1.9 .1 .1
assign (segid QQQQ and residue 10 and name n3)(segid RRRR and residue 11 and name n1) 2.9 .1 .1

assign (segid RRRR and residue 10 and name h41)(segid QQQQ and residue 11 and name o6) 1.7 .1 .1
assign (segid RRRR and residue 10 and name n3)(segid QQQQ and residue 11 and name h21) 3.0 .1 .1
assign (segid RRRR and residue 10 and name o2)(segid QQQQ and residue 11 and name h21) 2.0 .1 .1
assign (segid RRRR and residue 10 and name n3)(segid QQQQ and residue 11 and name h1) 1.9 .1 .1
assign (segid RRRR and residue 10 and name n3)(segid QQQQ and residue 11 and name n1) 2.9 .1 .1


assign (segid QQQQ and residue 10 and name h41)(segid RRRR and residue 11 and name h1) 1.8 0 3.2
assign (segid QQQQ and residue 10 and name h42)(segid RRRR and residue 11 and name h1) 1.8 0 3.2
assign (segid RRRR and residue 10 and name h41)(segid QQQQ and residue 11 and name h1) 1.8 0 3.2
assign (segid RRRR and residue 10 and name h42)(segid QQQQ and residue 11 and name h1) 1.8 0 3.2

{intermolecular noes between A9 h2 and G11, U12, c13 sugars from two strands}

assign (segid QQQQ and residue 9 and name h2)(segid RRRR and residue 12 and name h2'') 2.5 0 2.5
assign (segid QQQQ and residue 9 and name h2)(segid RRRR and residue 12 and name h1') 3.0 0 4.0
assign (segid QQQQ and residue 9 and name h2)(segid RRRR and residue 13 and name h1') 3.0 0 4.0
assign (segid QQQQ and residue 9 and name h2)(segid RRRR and residue 13 and name h3') 3.0 0 4.0
assign (segid QQQQ and residue 9 and name h2)(segid RRRR and residue 13 and name h4') 2.0 0 2.0
assign (segid QQQQ and residue 9 and name h2)(segid RRRR and residue 13 and name h5') 2.0 0 2.0
assign (segid QQQQ and residue 9 and name h2)(segid RRRR and residue 13 and name h5'') 2.0 0 2.0
assign (segid QQQQ and residue 9 and name h2)(segid RRRR and residue 11 and name h1) 1.8 0 3.2
assign (segid QQQQ and residue 9 and name h2)(segid RRRR and residue 11 and name h8) 3.0 0 4.0

assign (segid QQQQ and residue 12 and name h2'')(segid RRRR and residue 9 and name h2) 2.5 0 2.5
assign (segid QQQQ and residue 12 and name h1')(segid RRRR and residue 9 and name h2) 3.0 0 4.0
assign (segid QQQQ and residue 13 and name h1')(segid RRRR and residue 9 and name h2) 3.0 0 4.0
assign (segid QQQQ and residue 13 and name h3')(segid RRRR and residue 9 and name h2) 3.0 0 4.0
assign (segid QQQQ and residue 13 and name h4')(segid RRRR and residue 9 and name h2) 2.0 0 2.0
assign (segid QQQQ and residue 13 and name h5')(segid RRRR and residue 9 and name h2) 2.0 0 2.0
assign (segid QQQQ and residue 13 and name h5'')(segid RRRR and residue 9 and name h2) 2.0 0 2.0
assign (segid RRRR and residue 9 and name h2)(segid QQQQ and residue 11 and name h1) 1.8 0 3.2
assign (segid RRRR and residue 9 and name h2)(segid QQQQ and residue 11 and name h8) 3.0 0 4.0

{legitimate negative noes}
assign (segid QQQQ and residue 9 and name h8)(segid RRRR and residue 13 and name h4') 10.2 3.0 50.0
assign (segid QQQQ and residue 9 and name h8)(segid RRRR and residue 13 and name h5') 10.2 3.0 50.0
assign (segid QQQQ and residue 9 and name h8)(segid RRRR and residue 13 and name h5'') 10.2 3.0 50.0
assign (segid RRRR and residue 9 and name h8)(segid QQQQ and residue 13 and name h4') 10.2 3.0 50.0
assign (segid RRRR and residue 9 and name h8)(segid QQQQ and residue 13 and name h5') 10.2 3.0 50.0
assign (segid RRRR and residue 9 and name h8)(segid QQQQ and residue 13 and name h5'') 10.2 3.0 50.0
assign (segid QQQQ and residue 9 and name h2)(segid RRRR and residue 12 and name h4') 10.2 3.0 50.0
assign (segid RRRR and residue 9 and name h2)(segid QQQQ and residue 12 and name h4') 10.2 3.0 50.0
assign (segid QQQQ and residue 1 and name h8)(segid QQQQ and residue 10 and name h5') 10.2 3.0 50.0
assign (segid RRRR and residue 1 and name h8)(segid RRRR and residue 10 and name h5') 10.2 3.0 50.0
assign (segid QQQQ and residue 1 and name h8)(segid QQQQ and residue 11 and name h4') 10.2 3.0 50.0
assign (segid RRRR and residue 1 and name h8)(segid RRRR and residue 11 and name h4') 10.2 3.0 50.0
assign (segid QQQQ and residue 1 and name h8)(segid QQQQ and residue 12 and name h5) 10.2 3.0 50.0
assign (segid RRRR and residue 1 and name h8)(segid RRRR and residue 12 and name h5) 10.2 3.0 50.0
assign (segid QQQQ and residue 1 and name h8)(segid QQQQ and residue 12 and name h5') 10.2 3.0 50.0
assign (segid RRRR and residue 1 and name h8)(segid RRRR and residue 12 and name h5') 10.2 3.0 50.0



  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1   0.743  18.856   5.025
    2   2H5*    G   1          2H5*        G   1  -0.902  18.214   4.842
    3    H4*    G   1           H4*        G   1  -1.229  20.531   4.991
    4    H3*    G   1           H3*        G   1  -1.247  19.615   2.100
    5    H2*    G   1           H2*        G   1  -1.232  21.865   1.300
    6   2HO*    G   1          2HO*        G   1  -2.871  22.581   2.777
    7    H1*    G   1           H1*        G   1   0.548  22.968   3.041
    8    H8     G   1           H8         G   1   2.043  19.655   2.604
    9    H1     G   1           H1         G   1   2.346  23.059  -2.825
   10   1H2     G   1          1H2         G   1   0.952  24.794  -2.703
   11   2H2     G   1          2H2         G   1   0.092  25.182  -1.230
   12    H5T    G   1           H5T        G   1   0.291  17.230   3.303
   13   1H5*    G   2          1H5*        G   2  -5.322  21.969   1.866
   14   2H5*    G   2          2H5*        G   2  -6.041  20.931   0.617
   15    H4*    G   2           H4*        G   2  -5.418  23.474   0.116
   16    H3*    G   2           H3*        G   2  -5.055  21.100  -1.778
   17    H2*    G   2           H2*        G   2  -4.110  22.631  -3.383
   18   2HO*    G   2          2HO*        G   2  -5.385  24.393  -3.330
   19    H1*    G   2           H1*        G   2  -2.562  24.065  -1.611
   20    H8     G   2           H8         G   2  -2.253  20.577  -0.354
   21    H1     G   2           H1         G   2   1.002  21.500  -5.811
   22   1H2     G   2          1H2         G   2   0.339  23.382  -6.794
   23   2H2     G   2          2H2         G   2  -0.752  24.498  -5.998
   24   1H5*    U   3          1H5*        U   3  -7.342  24.009  -4.437
   25   2H5*    U   3          2H5*        U   3  -8.310  22.889  -5.415
   26    H4*    U   3           H4*        U   3  -6.655  24.396  -6.661
   27    H3*    U   3           H3*        U   3  -6.554  21.350  -7.013
   28    H2*    U   3           H2*        U   3  -4.875  21.778  -8.712
   29   2HO*    U   3          2HO*        U   3  -5.221  23.516  -9.874
   30    H1*    U   3           H1*        U   3  -3.504  23.702  -7.248
   31    H3     U   3           H3         U   3  -0.852  19.954  -7.299
   32    H5     U   3           H5         U   3  -3.749  19.193  -4.328
   33    H6     U   3           H6         U   3  -4.900  21.212  -5.038
   34   1H5*    G   4          1H5*        G   4  -6.766  22.593 -10.936
   35   2H5*    G   4          2H5*        G   4  -7.871  21.536 -11.835
   36    H4*    G   4           H4*        G   4  -5.584  21.476 -12.755
   37    H3*    G   4           H3*        G   4  -6.475  18.862 -11.413
   38    H2*    G   4           H2*        G   4  -4.412  17.947 -12.308
   39   2HO*    G   4          2HO*        G   4  -3.768  18.682 -14.183
   40    H1*    G   4           H1*        G   4  -2.856  20.167 -11.665
   41    H8     G   4           H8         G   4  -5.286  19.487  -8.834
   42    H1     G   4           H1         G   4  -0.210  15.555  -8.840
   43   1H2     G   4          1H2         G   4   0.883  15.718 -10.769
   44   2H2     G   4          2H2         G   4   0.476  16.942 -11.954
   45   1H5*    G   5          1H5*        G   5  -5.429  18.042 -15.298
   46   2H5*    G   5          2H5*        G   5  -6.325  16.727 -16.082
   47    H4*    G   5           H4*        G   5  -3.887  16.287 -15.935
   48    H3*    G   5           H3*        G   5  -5.648  14.411 -14.260
   49    H2*    G   5           H2*        G   5  -3.597  13.176 -13.882
   50   2HO*    G   5          2HO*        G   5  -2.513  13.071 -15.738
   51    H1*    G   5           H1*        G   5  -2.000  15.447 -13.540
   52    H8     G   5           H8         G   5  -5.312  15.893 -11.730
   53    H1     G   5           H1         G   5  -1.116  12.193  -8.577
   54   1H2     G   5          1H2         G   5   0.554  11.612  -9.939
   55   2H2     G   5          2H2         G   5   0.732  12.329 -11.525
   56   1H5*    G   6          1H5*        G   6  -3.483  11.932 -16.909
   57   2H5*    G   6          2H5*        G   6  -4.475  10.580 -17.487
   58    H4*    G   6           H4*        G   6  -2.438   9.777 -16.377
   59    H3*    G   6           H3*        G   6  -5.005   9.222 -14.787
   60    H2*    G   6           H2*        G   6  -3.567   7.914 -13.331
   61   2HO*    G   6          2HO*        G   6  -2.347   6.991 -15.104
   62    H1*    G   6           H1*        G   6  -1.513   9.788 -13.278
   63    H8     G   6           H8         G   6  -4.968  11.436 -13.206
   64    H1     G   6           H1         G   6  -2.911   9.360  -7.490
   65   1H2     G   6          1H2         G   6  -1.123   8.052  -7.760
   66   2H2     G   6          2H2         G   6  -0.334   7.886  -9.312
   67   1H5*    A   7          1H5*        A   7  -3.611   4.961 -15.628
   68   2H5*    A   7          2H5*        A   7  -5.128   4.066 -15.418
   69    H4*    A   7           H4*        A   7  -3.149   3.669 -13.749
   70    H3*    A   7           H3*        A   7  -6.036   4.139 -12.826
   71    H2*    A   7           H2*        A   7  -5.204   3.703 -10.600
   72   2HO*    A   7          2HO*        A   7  -3.809   1.915 -11.682
   73    H1*    A   7           H1*        A   7  -2.753   5.024 -10.947
   74    H8     A   7           H8         A   7  -5.532   7.194 -12.311
   75   1H6     A   7          1H6         A   7  -6.552   8.975  -6.463
   76   2H6     A   7          2H6         A   7  -6.850   9.344  -8.146
   77    H2     A   7           H2         A   7  -3.678   5.552  -6.376
   78   1H5*    G   8          1H5*        G   8  -6.420  -0.769 -12.426
   79   2H5*    G   8          2H5*        G   8  -8.089  -0.637 -11.835
   80    H4*    G   8           H4*        G   8  -5.811  -1.104 -10.264
   81    H3*    G   8           H3*        G   8  -8.600  -0.097  -9.489
   82    H2*    G   8           H2*        G   8  -7.743   0.239  -7.269
   83   2HO*    G   8          2HO*        G   8  -5.957  -1.734  -8.135
   84    H1*    G   8           H1*        G   8  -5.153   1.058  -8.029
   85    H8     G   8           H8         G   8  -7.384   3.101 -10.160
   86    H1     G   8           H1         G   8  -7.587   4.940  -4.010
   87   1H2     G   8          1H2         G   8  -6.684   3.371  -2.720
   88   2H2     G   8          2H2         G   8  -5.903   1.958  -3.394
   89   1H5*    A   9          1H5*        A   9 -11.291  -4.749  -8.686
   90   2H5*    A   9          2H5*        A   9 -11.251  -2.974  -8.708
   91    H4*    A   9           H4*        A   9 -11.640  -4.131  -6.443
   92    H3*    A   9           H3*        A   9  -9.514  -1.985  -6.886
   93    H2*    A   9           H2*        A   9  -8.828  -2.247  -4.597
   94   2HO*    A   9          2HO*        A   9 -10.981  -2.297  -3.756
   95    H1*    A   9           H1*        A   9  -8.979  -4.995  -4.460
   96    H8     A   9           H8         A   9  -7.675  -3.871  -7.869
   97   1H6     A   9          1H6         A   9  -2.053  -3.849  -5.266
   98   2H6     A   9          2H6         A   9  -2.943  -3.712  -6.766
   99    H2     A   9           H2         A   9  -5.049  -4.458  -2.016
  100   1H5*    C  10          1H5*        C  10 -12.547   1.169  -4.528
  101   2H5*    C  10          2H5*        C  10 -11.184   2.282  -4.306
  102    H4*    C  10           H4*        C  10 -11.969  -0.045  -2.694
  103    H3*    C  10           H3*        C  10  -9.998   2.268  -2.308
  104    H2*    C  10           H2*        C  10  -8.849   0.967  -0.689
  105   2HO*    C  10          2HO*        C  10 -10.364   0.441   0.753
  106    H1*    C  10           H1*        C  10  -9.610  -1.621  -1.696
  107   1H4     C  10          1H4         C  10  -3.287  -1.150  -2.201
  108   2H4     C  10          2H4         C  10  -3.464  -0.506  -3.818
  109    H5     C  10           H5         C  10  -5.675  -0.087  -4.824
  110    H6     C  10           H6         C  10  -8.075  -0.037  -4.388
  111   1H5*    G  11          1H5*        G  11 -10.580   4.918   1.760
  112   2H5*    G  11          2H5*        G  11  -9.465   4.659   0.404
  113    H4*    G  11           H4*        G  11  -9.323   3.544   3.213
  114    H3*    G  11           H3*        G  11  -7.440   5.179   1.448
  115    H2*    G  11           H2*        G  11  -5.590   4.069   2.498
  116   2HO*    G  11          2HO*        G  11  -6.582   4.497   4.632
  117    H1*    G  11           H1*        G  11  -6.838   1.573   2.912
  118    H8     G  11           H8         G  11  -7.257   2.679  -0.680
  119    H1     G  11           H1         G  11  -1.462   0.261   0.573
  120   1H2     G  11          1H2         G  11  -1.141   0.117   2.757
  121   2H2     G  11          2H2         G  11  -2.427   0.441   3.901
  122   1H5*    U  12          1H5*        U  12  -6.233   8.244   3.064
  123   2H5*    U  12          2H5*        U  12  -6.345   8.924   1.427
  124    H4*    U  12           H4*        U  12  -5.202   6.324   2.350
  125    H3*    U  12           H3*        U  12  -4.453   8.378   0.223
  126    H2*    U  12           H2*        U  12  -3.580   6.636  -1.185
  127   2HO*    U  12          2HO*        U  12  -3.452   5.296   1.277
  128    H1*    U  12           H1*        U  12  -5.517   4.736  -0.769
  129    H3     U  12           H3         U  12  -5.656   6.876  -4.953
  130    H5     U  12           H5         U  12  -8.559   8.679  -2.481
  131    H6     U  12           H6         U  12  -7.587   7.488  -0.597
  132   1H5*    C  13          1H5*        C  13  -1.560   5.988   0.472
  133   2H5*    C  13          2H5*        C  13   0.111   6.487   0.776
  134    H4*    C  13           H4*        C  13   0.103   5.238  -1.253
  135    H3*    C  13           H3*        C  13   0.272   8.238  -1.861
  136    H2*    C  13           H2*        C  13   0.519   7.557  -4.180
  137   2HO*    C  13          2HO*        C  13   1.730   5.503  -3.100
  138    H1*    C  13           H1*        C  13  -1.421   5.574  -4.099
  139   1H4     C  13          1H4         C  13  -4.305  10.808  -6.331
  140   2H4     C  13          2H4         C  13  -4.582  11.391  -4.704
  141    H5     C  13           H5         C  13  -3.623  10.277  -2.725
  142    H6     C  13           H6         C  13  -2.290   8.381  -1.968
  143   1H5*    C  14          1H5*        C  14   3.695   6.535  -3.551
  144   2H5*    C  14          2H5*        C  14   5.193   7.462  -3.334
  145    H4*    C  14           H4*        C  14   4.765   7.178  -5.704
  146    H3*    C  14           H3*        C  14   4.189  10.034  -4.743
  147    H2*    C  14           H2*        C  14   3.793  10.558  -7.068
  148   2HO*    C  14          2HO*        C  14   5.561   9.491  -7.971
  149    H1*    C  14           H1*        C  14   2.436   8.193  -7.667
  150   1H4     C  14          1H4         C  14  -2.163  12.462  -6.578
  151   2H4     C  14          2H4         C  14  -1.874  12.419  -4.853
  152    H5     C  14           H5         C  14  -0.152  10.965  -3.849
  153    H6     C  14           H6         C  14   1.735   9.498  -4.338
  154   1H5*    C  15          1H5*        C  15   7.362  10.390  -7.808
  155   2H5*    C  15          2H5*        C  15   8.248  11.899  -7.515
  156    H4*    C  15           H4*        C  15   6.993  11.720  -9.729
  157    H3*    C  15           H3*        C  15   6.381  14.056  -7.835
  158    H2*    C  15           H2*        C  15   4.984  14.893  -9.633
  159   2HO*    C  15          2HO*        C  15   5.275  14.266 -11.709
  160    H1*    C  15           H1*        C  15   3.958  12.399 -10.364
  161   1H4     C  15          1H4         C  15  -0.525  14.973  -6.646
  162   2H4     C  15          2H4         C  15   0.397  14.619  -5.202
  163    H5     C  15           H5         C  15   2.607  13.534  -5.289
  164    H6     C  15           H6         C  15   4.383  12.760  -6.773
  165   1H5*    A  16          1H5*        A  16   7.958  15.742 -11.466
  166   2H5*    A  16          2H5*        A  16   9.043  17.116 -11.174
  167    H4*    A  16           H4*        A  16   7.194  17.759 -12.648
  168    H3*    A  16           H3*        A  16   7.125  19.000  -9.849
  169    H2*    A  16           H2*        A  16   5.186  20.244 -10.586
  170   2HO*    A  16          2HO*        A  16   4.663  20.416 -12.753
  171    H1*    A  16           H1*        A  16   3.965  18.144 -11.910
  172    H8     A  16           H8         A  16   5.638  16.891  -8.726
  173   1H6     A  16          1H6         A  16   0.429  18.535  -5.819
  174   2H6     A  16          2H6         A  16   2.007  17.802  -5.632
  175    H2     A  16           H2         A  16   0.260  20.193  -9.961
  176   1H5*    C  17          1H5*        C  17   7.153  22.500 -12.526
  177   2H5*    C  17          2H5*        C  17   7.858  23.838 -11.598
  178    H4*    C  17           H4*        C  17   5.386  24.033 -12.287
  179    H3*    C  17           H3*        C  17   6.269  24.383  -9.374
  180    H2*    C  17           H2*        C  17   3.959  24.901  -8.884
  181   2HO*    C  17          2HO*        C  17   3.706  26.303 -10.714
  182    H1*    C  17           H1*        C  17   2.843  22.993 -10.601
  183   1H4     C  17          1H4         C  17   2.691  20.196  -4.889
  184   2H4     C  17          2H4         C  17   4.402  19.833  -4.965
  185    H5     C  17           H5         C  17   5.795  20.484  -6.892
  186    H6     C  17           H6         C  17   5.837  21.768  -8.966
  187   1H5*    C  18          1H5*        C  18   4.706  28.672  -9.846
  188   2H5*    C  18          2H5*        C  18   5.687  29.402  -8.558
  189    H4*    C  18           H4*        C  18   3.081  29.146  -8.253
  190    H3*    C  18           H3*        C  18   5.125  28.359  -6.118
  191    H2*    C  18           H2*        C  18   3.268  27.898  -4.685
  192   2HO*    C  18          2HO*        C  18   1.127  28.535  -6.077
  193    H1*    C  18           H1*        C  18   1.663  26.781  -6.711
  194   1H4     C  18          1H4         C  18   4.138  21.875  -3.490
  195   2H4     C  18          2H4         C  18   5.613  21.959  -4.427
  196    H5     C  18           H5         C  18   6.032  23.757  -6.060
  197    H6     C  18           H6         C  18   5.111  25.778  -7.072
  198   1H5*    G   1          1H5*        G   1  -8.948 -16.476   6.320
  199   2H5*    G   1          2H5*        G   1  -7.261 -15.943   6.169
  200    H4*    G   1           H4*        G   1  -7.402 -17.949   7.560
  201    H3*    G   1           H3*        G   1  -6.003 -18.191   4.879
  202    H2*    G   1           H2*        G   1  -5.803 -20.567   5.122
  203   2HO*    G   1          2HO*        G   1  -5.173 -20.440   7.367
  204    H1*    G   1           H1*        G   1  -8.296 -21.121   6.020
  205    H8     G   1           H8         G   1  -8.933 -18.202   3.829
  206    H1     G   1           H1         G   1  -7.423 -23.442   0.449
  207   1H2     G   1          1H2         G   1  -6.524 -24.970   1.789
  208   2H2     G   1          2H2         G   1  -6.485 -24.765   3.526
  209    H5T    G   1           H5T        G   1  -8.204 -15.880   4.160
  210   1H5*    G   2          1H5*        G   2  -2.617 -20.260   7.330
  211   2H5*    G   2          2H5*        G   2  -1.295 -19.721   6.275
  212    H4*    G   2           H4*        G   2  -1.953 -22.290   6.440
  213    H3*    G   2           H3*        G   2  -1.211 -20.786   3.878
  214    H2*    G   2           H2*        G   2  -1.515 -22.883   2.705
  215   2HO*    G   2          2HO*        G   2  -0.454 -24.142   4.365
  216    H1*    G   2           H1*        G   2  -3.840 -23.623   3.990
  217    H8     G   2           H8         G   2  -4.167 -19.920   3.593
  218    H1     G   2           H1         G   2  -5.002 -23.073  -1.938
  219   1H2     G   2          1H2         G   2  -4.264 -25.164  -1.741
  220   2H2     G   2          2H2         G   2  -3.764 -25.821  -0.197
  221   1H5*    U   3          1H5*        U   3   1.716 -24.101   3.774
  222   2H5*    U   3          2H5*        U   3   3.161 -23.412   3.009
  223    H4*    U   3           H4*        U   3   2.052 -25.293   1.733
  224    H3*    U   3           H3*        U   3   2.318 -22.551   0.383
  225    H2*    U   3           H2*        U   3   1.450 -23.644  -1.604
  226   2HO*    U   3          2HO*        U   3   2.603 -25.569  -1.518
  227    H1*    U   3           H1*        U   3  -0.530 -25.072  -0.276
  228    H3     U   3           H3         U   3  -2.708 -21.786  -2.613
  229    H5     U   3           H5         U   3  -1.171 -19.839   0.800
  230    H6     U   3           H6         U   3   0.046 -21.876   1.323
  231   1H5*    G   4          1H5*        G   4   4.536 -24.859  -2.465
  232   2H5*    G   4          2H5*        G   4   5.944 -23.876  -2.913
  233    H4*    G   4           H4*        G   4   4.460 -24.346  -4.841
  234    H3*    G   4           H3*        G   4   4.611 -21.407  -3.970
  235    H2*    G   4           H2*        G   4   3.278 -20.945  -5.942
  236   2HO*    G   4          2HO*        G   4   4.303 -22.272  -7.430
  237    H1*    G   4           H1*        G   4   1.554 -23.103  -5.610
  238    H8     G   4           H8         G   4   2.309 -21.573  -2.220
  239    H1     G   4           H1         G   4  -2.042 -18.296  -5.619
  240   1H2     G   4          1H2         G   4  -2.033 -18.995  -7.736
  241   2H2     G   4          2H2         G   4  -1.128 -20.410  -8.228
  242   1H5*    G   5          1H5*        G   5   5.934 -21.435  -8.100
  243   2H5*    G   5          2H5*        G   5   7.100 -20.121  -8.349
  244    H4*    G   5           H4*        G   5   4.990 -19.954  -9.722
  245    H3*    G   5           H3*        G   5   5.613 -17.677  -7.760
  246    H2*    G   5           H2*        G   5   3.713 -16.554  -8.765
  247   2HO*    G   5          2HO*        G   5   4.496 -17.963 -10.891
  248    H1*    G   5           H1*        G   5   2.100 -18.829  -8.894
  249    H8     G   5           H8         G   5   3.987 -18.756  -5.596
  250    H1     G   5           H1         G   5  -1.149 -14.903  -5.720
  251   1H2     G   5          1H2         G   5  -1.870 -14.670  -7.815
  252   2H2     G   5          2H2         G   5  -1.224 -15.639  -9.121
  253   1H5*    G   6          1H5*        G   6   5.132 -15.904 -11.441
  254   2H5*    G   6          2H5*        G   6   6.411 -14.739 -11.840
  255    H4*    G   6           H4*        G   6   4.272 -13.637 -12.048
  256    H3*    G   6           H3*        G   6   5.749 -12.783  -9.498
  257    H2*    G   6           H2*        G   6   3.940 -11.213  -9.168
  258   2HO*    G   6          2HO*        G   6   3.781 -10.480 -11.316
  259    H1*    G   6           H1*        G   6   1.909 -12.972  -9.909
  260    H8     G   6           H8         G   6   4.643 -14.651  -7.815
  261    H1     G   6           H1         G   6   0.203 -11.534  -4.382
  262   1H2     G   6          1H2         G   6  -1.051 -10.277  -5.735
  263   2H2     G   6          2H2         G   6  -0.917 -10.390  -7.475
  264   1H5*    A   7          1H5*        A   7   5.106  -9.072 -11.833
  265   2H5*    A   7          2H5*        A   7   6.367  -7.912 -11.373
  266    H4*    A   7           H4*        A   7   3.940  -7.254 -10.887
  267    H3*    A   7           H3*        A   7   6.057  -7.231  -8.674
  268    H2*    A   7           H2*        A   7   4.347  -6.404  -7.204
  269   2HO*    A   7          2HO*        A   7   3.652  -4.820  -8.809
  270    H1*    A   7           H1*        A   7   2.211  -7.874  -8.317
  271    H8     A   7           H8         A   7   5.287 -10.028  -7.658
  272   1H6     A   7          1H6         A   7   3.022 -10.744  -1.933
  273   2H6     A   7          2H6         A   7   4.303 -11.198  -3.035
  274    H2     A   7           H2         A   7   0.607  -7.593  -3.986
  275   1H5*    G   8          1H5*        G   8   7.194  -2.315  -7.438
  276   2H5*    G   8          2H5*        G   8   6.856  -3.950  -6.832
  277    H4*    G   8           H4*        G   8   4.791  -1.731  -7.024
  278    H3*    G   8           H3*        G   8   6.575  -2.579  -4.699
  279    H2*    G   8           H2*        G   8   4.703  -2.414  -3.211
  280   2HO*    G   8          2HO*        G   8   3.837  -0.662  -5.206
  281    H1*    G   8           H1*        G   8   2.743  -3.405  -4.922
  282    H8     G   8           H8         G   8   5.678  -5.651  -5.438
  283    H1     G   8           H1         G   8   2.670  -6.756   0.125
  284   1H2     G   8          1H2         G   8   1.235  -5.118   0.550
  285   2H2     G   8          2H2         G   8   1.102  -3.710  -0.481
  286   1H5*    A   9          1H5*        A   9   8.466   2.685  -3.409
  287   2H5*    A   9          2H5*        A   9   8.783   0.965  -3.103
  288    H4*    A   9           H4*        A   9   7.714   2.118  -1.176
  289    H3*    A   9           H3*        A   9   6.219  -0.164  -2.541
  290    H2*    A   9           H2*        A   9   4.365   0.181  -1.057
  291   2HO*    A   9          2HO*        A   9   5.614   0.370   0.849
  292    H1*    A   9           H1*        A   9   4.377   2.944  -1.046
  293    H8     A   9           H8         A   9   5.186   1.265  -4.431
  294   1H6     A   9          1H6         A   9  -0.896   1.696  -5.535
  295   2H6     A   9          2H6         A   9   0.651   1.214  -6.195
  296    H2     A   9           H2         A   9  -0.178   2.949  -1.312
  297   1H5*    C  10          1H5*        C  10   6.431  -3.911   1.493
  298   2H5*    C  10          2H5*        C  10   5.672  -3.292   0.012
  299    H4*    C  10           H4*        C  10   5.973  -1.486   2.404
  300    H3*    C  10           H3*        C  10   3.870  -3.682   2.077
  301    H2*    C  10           H2*        C  10   2.199  -2.135   2.780
  302   2HO*    C  10          2HO*        C  10   3.094  -1.435   4.673
  303    H1*    C  10           H1*        C  10   3.441   0.233   1.788
  304   1H4     C  10          1H4         C  10  -1.744  -0.840  -1.740
  305   2H4     C  10          2H4         C  10  -0.791  -1.782  -2.866
  306    H5     C  10           H5         C  10   1.612  -2.211  -2.509
  307    H6     C  10           H6         C  10   3.453  -1.982  -0.924
  308   1H5*    G  11          1H5*        G  11   2.159  -5.580   6.320
  309   2H5*    G  11          2H5*        G  11   1.900  -5.586   4.564
  310    H4*    G  11           H4*        G  11   0.534  -3.869   6.654
  311    H3*    G  11           H3*        G  11  -0.433  -5.956   4.645
  312    H2*    G  11           H2*        G  11  -2.437  -4.677   4.354
  313   2HO*    G  11          2HO*        G  11  -2.996  -4.435   6.502
  314    H1*    G  11           H1*        G  11  -1.312  -2.113   4.733
  315    H8     G  11           H8         G  11   0.745  -3.918   2.166
  316    H1     G  11           H1         G  11  -4.829  -1.817  -0.164
  317   1H2     G  11          1H2         G  11  -6.193  -1.253   1.489
  318   2H2     G  11          2H2         G  11  -5.656  -1.219   3.155
  319   1H5*    U  12          1H5*        U  12  -2.509  -8.743   5.635
  320   2H5*    U  12          2H5*        U  12  -1.441  -9.551   4.467
  321    H4*    U  12           H4*        U  12  -2.889  -6.929   4.240
  322    H3*    U  12           H3*        U  12  -2.620  -9.398   2.480
  323    H2*    U  12           H2*        U  12  -2.539  -8.046   0.498
  324   2HO*    U  12          2HO*        U  12  -3.900  -6.296   2.181
  325    H1*    U  12           H1*        U  12  -0.993  -5.980   1.423
  326    H3     U  12           H3         U  12   1.253  -8.765  -1.565
  327    H5     U  12           H5         U  12   2.222 -10.074   2.324
  328    H6     U  12           H6         U  12   0.477  -8.607   3.170
  329   1H5*    C  13          1H5*        C  13  -5.063  -7.043   0.823
  330   2H5*    C  13          2H5*        C  13  -6.679  -7.495   0.265
  331    H4*    C  13           H4*        C  13  -5.537  -6.675  -1.634
  332    H3*    C  13           H3*        C  13  -5.501  -9.736  -1.668
  333    H2*    C  13           H2*        C  13  -4.432  -9.522  -3.833
  334   2HO*    C  13          2HO*        C  13  -5.957  -7.666  -4.314
  335    H1*    C  13           H1*        C  13  -2.765  -7.411  -3.124
  336   1H4     C  13          1H4         C  13   0.835 -12.614  -2.357
  337   2H4     C  13          2H4         C  13  -0.018 -13.060  -0.897
  338    H5     C  13           H5         C  13  -1.978 -11.811  -0.083
  339    H6     C  13           H6         C  13  -3.450  -9.916  -0.524
  340   1H5*    C  14          1H5*        C  14  -7.387  -8.587  -5.199
  341   2H5*    C  14          2H5*        C  14  -8.818  -9.543  -5.634
  342    H4*    C  14           H4*        C  14  -7.189  -9.685  -7.424
  343    H3*    C  14           H3*        C  14  -7.359 -12.269  -5.780
  344    H2*    C  14           H2*        C  14  -5.812 -13.199  -7.388
  345   2HO*    C  14          2HO*        C  14  -6.605 -12.521  -9.318
  346    H1*    C  14           H1*        C  14  -4.217 -10.924  -7.605
  347   1H4     C  14          1H4         C  14  -1.210 -14.659  -3.403
  348   2H4     C  14          2H4         C  14  -2.301 -14.174  -2.124
  349    H5     C  14           H5         C  14  -4.268 -12.750  -2.540
  350    H6     C  14           H6         C  14  -5.505 -11.519  -4.244
  351   1H5*    C  15          1H5*        C  15  -8.769 -13.737  -9.969
  352   2H5*    C  15          2H5*        C  15  -9.559 -15.262  -9.517
  353    H4*    C  15           H4*        C  15  -7.373 -15.296 -10.982
  354    H3*    C  15           H3*        C  15  -7.818 -17.126  -8.559
  355    H2*    C  15           H2*        C  15  -5.704 -18.146  -9.175
  356   2HO*    C  15          2HO*        C  15  -5.782 -18.346 -11.346
  357    H1*    C  15           H1*        C  15  -4.412 -15.754  -9.768
  358   1H4     C  15          1H4         C  15  -2.795 -17.139  -3.759
  359   2H4     C  15          2H4         C  15  -4.283 -16.442  -3.159
  360    H5     C  15           H5         C  15  -6.033 -15.577  -4.663
  361    H6     C  15           H6         C  15  -6.685 -15.298  -6.997
  362   1H5*    A  16          1H5*        A  16  -7.390 -19.756 -11.796
  363   2H5*    A  16          2H5*        A  16  -8.596 -21.056 -11.865
  364    H4*    A  16           H4*        A  16  -6.417 -22.068 -11.791
  365    H3*    A  16           H3*        A  16  -7.866 -22.260  -9.098
  366    H2*    A  16           H2*        A  16  -5.957 -23.524  -8.309
  367   2HO*    A  16          2HO*        A  16  -5.598 -24.851 -10.075
  368    H1*    A  16           H1*        A  16  -4.030 -21.906  -9.434
  369    H8     A  16           H8         A  16  -6.966 -19.806  -8.192
  370   1H6     A  16          1H6         A  16  -4.139 -19.857  -2.681
  371   2H6     A  16          2H6         A  16  -5.498 -19.234  -3.591
  372    H2     A  16           H2         A  16  -2.025 -22.760  -5.331
  373   1H5*    C  17          1H5*        C  17  -6.944 -26.533 -10.056
  374   2H5*    C  17          2H5*        C  17  -8.296 -27.456  -9.370
  375    H4*    C  17           H4*        C  17  -6.009 -27.999  -8.423
  376    H3*    C  17           H3*        C  17  -8.234 -27.035  -6.548
  377    H2*    C  17           H2*        C  17  -6.676 -27.373  -4.734
  378   2HO*    C  17          2HO*        C  17  -5.959 -29.438  -5.664
  379    H1*    C  17           H1*        C  17  -4.427 -26.394  -6.060
  380   1H4     C  17          1H4         C  17  -6.538 -21.467  -2.621
  381   2H4     C  17          2H4         C  17  -7.835 -21.164  -3.756
  382    H5     C  17           H5         C  17  -8.190 -22.567  -5.749
  383    H6     C  17           H6         C  17  -7.465 -24.587  -6.911
  384   1H5*    C  18          1H5*        C  18  -7.545 -31.156  -4.567
  385   2H5*    C  18          2H5*        C  18  -9.131 -31.304  -3.782
  386    H4*    C  18           H4*        C  18  -6.957 -30.973  -2.327
  387    H3*    C  18           H3*        C  18  -9.539 -29.393  -1.905
  388    H2*    C  18           H2*        C  18  -8.485 -28.422   0.007
  389   2HO*    C  18          2HO*        C  18  -6.710 -29.343   0.972
  390    H1*    C  18           H1*        C  18  -5.943 -28.210  -1.189
  391   1H4     C  18          1H4         C  18  -8.481 -22.384  -1.598
  392   2H4     C  18          2H4         C  18  -9.491 -22.868  -2.942
  393    H5     C  18           H5         C  18  -9.480 -25.164  -3.833
  394    H6     C  18           H6         C  18  -8.631 -27.425  -3.485