*HEADER    RNA                                     20-FEB-01   1I4C              
*TITLE     THE SOLUTION STRUCTURE OF THE MINOR FAMILY OF THE MUTANT              
*TITLE    2 STEM LOOP C 5'UUA3' TRILOOP OF BROME MOSAIC VIRUS (+)                
*TITLE    3 STRAND RNA                                                           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: RNA (5'-R(*GP*GP*UP*GP*CP*UP*UP*AP*GP*CP*AP*CP*C)          
*COMPND   3 -3');                                                                
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 OTHER_DETAILS: THE MINOR STRUCTURAL FAMILY OF 5'UUA3'                
*COMPND   7 MUTANT TRILOOP.                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS SEQUENCE IS A MUTANT TRILOOP OF WHICH            
*SOURCE   4 WILD TYPE SEQUENCE IS NATURALLY OCCURED IN BMV (+) STRAND            
*SOURCE   5 RNA                                                                  
*KEYWDS    NMR, RNA, STEM-LOOP, TRILOOP, REPLICATION, BMV, VIRUS                 
*EXPDTA    NMR, MINIMIZED STRUCTURE                                              
*AUTHOR    I.TINOCO JR., C.-H.KIM                                                
*REVDAT   1   21-APR-01 1I4C    0                                                

{slc13uua.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}



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

 {base pair G1-C13}
assign (residue 13 and name h41)(residue 1 and name o6) 1.7 .1 .1
assign (residue 13 and name n3)(residue 1 and name h21) 3.0 .1 .1
assign (residue 13 and name o2)(residue 1 and name h21) 2.0 .1 .1
assign (residue 13 and name n3)(residue 1 and name h1) 1.9 .1 .1

 {base pair G2-C12}
assign (residue 12 and name h41)(residue 2 and name o6) 1.7 .1 .1
assign (residue 12 and name n3)(residue 2 and name h21) 3.0 .1 .1
assign (residue 12 and name o2)(residue 2 and name h21) 2.0 .1 .1
assign (residue 12 and name n3)(residue 2 and name h1) 1.9 .1 .1
 
      {base pairing U3-A11}
assign (residue 11 and name h2)(residue 3 and name o2) 3.2 .1 .1  
assign (residue 11 and name n1)(residue 3 and name h3) 1.9 .1 .1  
assign (residue 11 and name h61)(residue 3 and name o4) 1.8 .1 .1 
assign (residue 11 and name h2)(residue 3 and name h3) 2.9 .1 .1  
 
        {base pair G4-C10}
assign (residue 10 and name h41)(residue 4 and name o6) 1.7 .1 .1
assign (residue 10 and name n3)(residue 4 and name h21) 3.0 .1 .1
assign (residue 10 and name o2)(residue 4 and name h21) 2.0 .1 .1
assign (residue 10 and name n3)(residue 4 and name h1) 1.9 .1 .1 

  {base pair C5-G9}
assign (residue 5 and name h41)(residue 9 and name o6) 1.7 .1 .1
assign (residue 5 and name n3)(residue 9 and name h21) 3.0 .1 .1
assign (residue 5 and name o2)(residue 9 and name h21) 2.0 .1 .1
assign (residue 5 and name n3)(residue 9 and name h1) 1.9 .1 .1 

        
{DISTANCE RESTRICTIONS FOR EXCHANGEABLE PROTONS FROM THE H2O NOESY}

{from 200ms H2O NOESY at 20c and 300ms H2O NOESY at 10c}
  
{imino proton to imino proton}
assign (residue 2 and name h1)(residue 3 and name h3) 1.8 0 3.2
assign (residue 3 and name h3)(residue 4 and name h1) 1.8 0 3.2
assign (residue 4 and name h1)(residue 9 and name h1) 1.8 0 3.2

{imino proton to amino proton A h2 proton aromatic proton, or}
assign (residue 2 and name h1)(residue 12 and name h41) 1.8 0 3.2
assign (residue 2 and name h1)(residue 12 and name h42) 1.8 0 3.2
assign (residue 3 and name h3)(residue 11 and name h2)  1.8 0 3.2
assign (residue 4 and name h1)(residue 10 and name h41) 1.8 0 3.2
assign (residue 4 and name h1)(residue 10 and name h42) 1.8 0 3.2
assign (residue 4 and name h1)(residue 5 and name h41) 1.8 0 3.2
assign (residue 9 and name h1)(residue 10 and name h41) 1.8 0 3.2 
assign (residue 9 and name h1)(residue 5 and name h41) 1.8 0 3.2 
assign (residue 9 and name h1)(residue 5 and name h42) 1.8 0 3.2


{Total 10}


{Distance restriction for nonexchangeable protons from D2O NOESY}
 
{G1}
assign (residue 1 and name h1')(residue 1 and name h2'') 1.8 0 1.4
assign (residue 1 and name h8)(residue 1 and name h1') 2.5 0 2.5
assign (residue 1 and name h8)(residue 1 and name h2'') 2.0 0 2.0
assign (residue 1 and name h8)(residue 1 and name h3') 2.5 0 2.5
assign (residue 1 and name h8)(residue 2 and name h8) 3.0 0 4.0
assign (residue 1 and name h8)(residue 1 and name h4') 2.5 0 2.5


{G2}
assign (residue 2 and name h1')(residue 2 and name h2'') 1.8 0 1.4
assign (residue 2 and name h1')(residue 3 and name h5) 3.0 0 4.0
assign (residue 2 and name h8)(residue 1 and name h1') 2.5 0 2.5
assign (residue 2 and name h8)(residue 2 and name h1') 2.5 0 2.5
assign (residue 2 and name h8)(residue 1 and name h2'') 1.8 0 1.4
assign (residue 2 and name h8)(residue 1 and name h3') 3.0 0 4.0
assign (residue 2 and name h8)(residue 2 and name h3') 2.0 0 2.0
assign (residue 2 and name h8)(residue 3 and name h6) 3.0 0 4.0
assign (residue 2 and name h8)(residue 3 and name h5) 3.0 0 4.0
assign (residue 2 and name h8)(residue 2 and name h4') 3.0 0 4.0


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


{G4}
assign (residue 4 and name h1')(residue 4 and name h2'') 1.8 0 1.4
assign (residue 4 and name h8)(residue 4 and name h1') 2.5 0 2.5
assign (residue 4 and name h8)(residue 3 and name h1') 2.5 0 2.5
assign (residue 4 and name h8)(residue 3 and name h2'') 1.8 0 1.4
assign (residue 4 and name h8)(residue 3 and name h3') 2.5 0 2.5
assign (residue 4 and name h8)(residue 4 and name h2'') 2.5 0 2.5
assign (residue 4 and name h8)(residue 4 and name h3') 2.0 0 2.0
assign (residue 4 and name h8)(residue 5 and name h6) 3.0 0 4.0


{C5}
assign (residue 5 and name h1')(residue 5 and name h2'') 2.0 0 2.0
assign (residue 5 and name h1')(residue 4 and name h2'') 3.0 0 4.0
assign (residue 5 and name h5)(residue 4 and name h2'') 2.5 0 2.5
assign (residue 5 and name h5)(residue 4 and name h3') 2.5 0 2.5
assign (residue 5 and name h5)(residue 5 and name h6) 1.8 0 1.4
assign (residue 5 and name h6)(residue 4 and name h2'') 1.8 0 1.4
assign (residue 5 and name h6)(residue 5 and name h2'') 1.8 0 1.4
assign (residue 5 and name h6)(residue 4 and name h1') 2.5 0 2.5
assign (residue 5 and name h6)(residue 4 and name h3') 2.5 0 2.5
assign (residue 5 and name h6)(residue 5 and name h3') 2.0 0 2.0
assign (residue 5 and name h6)(residue 5 and name h1') 2.5 0 2.5
assign (residue 5 and name h6)(residue 6 and name h6) 3.0 0 4.0
assign (residue 5 and name h6)(residue 5 and name h4') 2.5 0 2.5


{U6}
assign (residue 6 and name h1')(residue 6 and name h2'') 2.0 0 2.0
assign (residue 6 and name h6)(residue 5 and name h1') 2.5 0 2.5
assign (residue 6 and name h6)(residue 5 and name h2'') 2.0 0 2.0
assign (residue 6 and name h6)(residue 5 and name h3') 2.5 0 2.5
assign (residue 6 and name h6)(residue 6 and name h5) 1.8 0 1.4
assign (residue 6 and name h6)(residue 6 and name h2'') 1.8 0 1.4
assign (residue 6 and name h6)(residue 6 and name h3') 2.5 0 2.5
assign (residue 6 and name h6)(residue 6 and name h1') 2.5 0 2.5
assign (residue 6 and name h6)(residue 6 and name h4') 2.5 0 2.5
assign (residue 6 and name h5)(residue 6 and name h2'') 2.5 0 2.5
assign (residue 6 and name h5)(residue 6 and name h3') 3.0 0 4.0

{U7}
assign (residue 7 and name h1')(residue 7 and name h2'') 2.5 0 2.5
assign (residue 7 and name h1')(residue 7 and name h3') 2.5 0 2.5
assign (residue 7 and name h1')(residue 7 and name h4') 2.5 0 2.5
assign (residue 7 and name h6)(residue 7 and name h5) 1.8 0 1.4
assign (residue 7 and name h6)(residue 7 and name h2'') 1.8 0 1.4
assign (residue 7 and name h6)(residue 7 and name h1') 2.5 0 2.5
assign (residue 7 and name h6)(residue 6 and name h1') 3.0 0 4.0
assign (residue 7 and name h6)(residue 6 and name h2'') 3.0 0 4.0
assign (residue 7 and name h6)(residue 6 and name h3') 3.0 0 4.0
assign (residue 7 and name h5)(residue 6 and name h4') 2.5 0 2.5
assign (residue 7 and name h5)(residue 7 and name h2'') 2.5 0 2.5
assign (residue 7 and name h6)(residue 7 and name h3') 2.5 0 2.5
assign (residue 7 and name h6)(residue 7 and name h4') 2.5 0 2.5
assign (residue 7 and name h6)(residue 7 and name h5') 3.0 0 4.0


{A8}
assign (residue 8 and name h1')(residue 8 and name h2'') 2.0 0 2.0
assign (residue 8 and name h8)(residue 8 and name h1') 2.5 0 2.5
assign (residue 8 and name h8)(residue 8 and name h2'') 2.0 0 2.0
assign (residue 8 and name h8)(residue 8 and name h3') 2.0 0 2.0
assign (residue 8 and name h8)(residue 8 and name h5'') 3.0 0 4.0
assign (residue 8 and name h8)(residue 8 and name h5') 3.0 0 4.0
assign (residue 8 and name h8)(residue 8 and name h4') 3.0 0 4.0
assign (residue 8 and name h8)(residue 7 and name h4') 3.0 0 4.0
assign (residue 8 and name h2)(residue 7 and name h3') 2.5 0 2.5
assign (residue 8 and name h2)(residue 6 and name h3') 2.5 0 2.5
assign (residue 8 and name h2)(residue 7 and name h4') 2.5 0 2.5
assign (residue 8 and name h2)(residue 7 and name h5') 2.0 0 2.0
assign (residue 8 and name h2)(residue 5 and name h1') 2.5 0 2.5
assign (residue 8 and name h2)(residue 5 and name h2'') 2.0 0 2.0
assign (residue 8 and name h2)(residue 8 and name h1') 3.0 0 4.0

{G9}
assign (residue 9 and name h1')(residue 9 and name h2'') 2.5 0 2.5
assign (residue 9 and name h1')(residue 9 and name h3') 3.0 0 4.0
assign (residue 9 and name h1')(residue 9 and name h4') 2.5 0 2.5
assign (residue 9 and name h1')(residue 8 and name h2'') 3.0 0 4.0
assign (residue 9 and name h1')(residue 7 and name h1') 3.0 0 4.0
assign (residue 9 and name h1')(residue 7 and name h5) 2.5 0 2.5
assign (residue 9 and name h8)(residue 9 and name h1') 2.5 0 2.5
assign (residue 9 and name h8)(residue 9 and name h2'') 2.0 0 2.0
assign (residue 9 and name h8)(residue 9 and name h3') 2.5 0 2.5
assign (residue 9 and name h8)(residue 9 and name h4') 3.0 0 4.0
assign (residue 9 and name h8)(residue 10 and name h5) 3.0 0 4.0
assign (residue 9 and name h8)(residue 10 and name h6) 3.0 0 4.0
assign (residue 9 and name h8)(residue 9 and name h5') 2.5 0 2.5
assign (residue 9 and name h8)(residue 9 and name h5'') 2.5 0 2.5
assign (residue 9 and name h8)(residue 8 and name h4') 3.0 0 4.0

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

{A11}
assign (residue 11 and name h1')(residue 11 and name h2'') 1.8 0 1.4
assign (residue 11 and name h1')(residue 12 and name h5) 3.0 0 4.0
assign (residue 11 and name h8)(residue 11 and name h1') 2.5 0 2.5
assign (residue 11 and name h8)(residue 11 and name h2'') 1.8 0 1.4
assign (residue 11 and name h8)(residue 11 and name h3') 2.0 0 2.0
assign (residue 11 and name h8)(residue 11 and name h4') 3.0 0 4.0
assign (residue 11 and name h8)(residue 10 and name h1') 2.5 0 2.5
assign (residue 11 and name h8)(residue 10 and name h2'') 1.8 0 1.4
assign (residue 11 and name h8)(residue 10 and name h6) 3.0 0 4.0
assign (residue 11 and name h2)(residue 4 and name h1') 2.5 0 2.5
assign (residue 11 and name h2)(residue 4 and name h3') 3.0 0 4.0
assign (residue 11 and name h2)(residue 4 and name h4') 3.0 0 4.0
assign (residue 11 and name h2)(residue 12 and name h1') 2.5 0 2.5
assign (residue 11 and name h2)(residue 12 and name h2'') 3.0 0 4.0
assign (residue 11 and name h2)(residue 11 and name h1') 3.0 0 4.0


{C12}
assign (residue 12 and name h1')(residue 12 and name h2'') 1.8 0 1.4
assign (residue 12 and name h6)(residue 12 and name h5) 1.8 0 1.4
assign (residue 12 and name h6)(residue 11 and name h8) 3.0 0 4.0
assign (residue 12 and name h6)(residue 11 and name h1') 2.5 0 2.5
assign (residue 12 and name h6)(residue 11 and name h2'') 1.8 0 1.4
assign (residue 12 and name h6)(residue 12 and name h1') 2.5 0 2.5
assign (residue 12 and name h6)(residue 12 and name h2') 2.5 0 2.5
assign (residue 12 and name h6)(residue 12 and name h3') 2.0 0 2.0
assign (residue 12 and name h6)(residue 12 and name h4') 3.0 0 4.0


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




  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1  -8.343  10.227   0.602
    2   2H5*    G   1          2H5*        G   1  -8.001  11.242  -0.813
    3    H4*    G   1           H4*        G   1  -6.292  11.513   0.953
    4    H3*    G   1           H3*        G   1  -5.914  -8.503   0.581
    5    H2*    G   1           H2*        G   1  -3.561  -8.809   0.716
    6   2HO*    G   1          2HO*        G   1  -3.276  -9.874   2.578
    7    H1*    G   1           H1*        G   1  -3.463  11.481  -0.302
    8    H8     G   1           H8         G   1  -5.118  -9.517  -2.932
    9    H1     G   1           H1         G   1   1.116  -8.057  -2.469
   10   1H2     G   1          1H2         G   1   1.942  -8.865  -0.570
   11   2H2     G   1          2H2         G   1   0.956  -9.757   0.565
   12    H5T    G   1           H5T        G   1  -6.933  -9.265  -1.655
   13   1H5*    G   2          1H5*        G   2  -4.104  -8.950   5.603
   14   2H5*    G   2          2H5*        G   2  -3.549  10.226   4.500
   15    H4*    G   2           H4*        G   2  -1.683  -9.382   5.834
   16    H3*    G   2           H3*        G   2  -2.487  -6.645   4.725
   17    H2*    G   2           H2*        G   2  -0.139  -6.091   4.649
   18   2HO*    G   2          2HO*        G   2   1.052  -6.847   6.223
   19    H1*    G   2           H1*        G   2   0.744  -8.509   3.648
   20    H8     G   2           H8         G   2  -2.639  -7.294   2.248
   21    H1     G   2           H1         G   2   2.525  -5.162  -0.916
   22   1H2     G   2          1H2         G   2   4.371  -5.693   0.198
   23   2H2     G   2          2H2         G   2   4.327  -6.657   1.658
   24   1H5*    U   3          2H5*        U   3   0.468  -5.762   8.393
   25   2H5*    U   3          1H5*        U   3   0.081  -4.043   8.605
   26    H4*    U   3           H4*        U   3   2.509  -4.817   7.850
   27    H3*    U   3           H3*        U   3   0.982  -2.425   6.688
   28    H2*    U   3           H2*        U   3   2.972  -2.007   5.363
   29   2HO*    U   3          2HO*        U   3   4.370  -2.575   7.232
   30    H1*    U   3           H1*        U   3   3.394  -4.656   4.659
   31    H3     U   3           H3         U   3   1.792  -2.731   0.837
   32    H5     U   3           H5         U   3  -1.594  -3.037   3.335
   33    H6     U   3           H6         U   3  -0.122  -3.794   5.113
   34   1H5*    G   4          2H5*        G   4   4.608  -0.434   7.766
   35   2H5*    G   4          1H5*        G   4   4.123   1.085   8.544
   36    H4*    G   4           H4*        G   4   5.506   1.433   6.506
   37    H3*    G   4           H3*        G   4   2.616   2.450   6.406
   38    H2*    G   4           H2*        G   4   3.125   3.314   4.219
   39   2HO*    G   4          2HO*        G   4   5.646   3.392   5.329
   40    H1*    G   4           H1*        G   4   4.790   1.192   3.414
   41    H8     G   4           H8         G   4   1.620  -0.128   5.026
   42    H1     G   4           H1         G   4   0.870   1.658  -1.095
   43   1H2     G   4          1H2         G   4   2.634   2.839  -1.762
   44   2H2     G   4          2H2         G   4   4.066   2.990  -0.768
   45   1H5*    C   5          2H5*        C   5   4.983   5.379   5.323
   46   2H5*    C   5          1H5*        C   5   4.505   7.072   5.567
   47    H4*    C   5           H4*        C   5   4.488   6.183   3.159
   48    H3*    C   5           H3*        C   5   2.315   7.791   4.456
   49    H2*    C   5           H2*        C   5   0.584   6.788   3.223
   50   2HO*    C   5          2HO*        C   5   0.615   7.719   1.340
   51    H1*    C   5           H1*        C   5   2.381   5.047   1.573
   52   1H4     C   5          1H4         C   5  -2.771   1.389   2.306
   53   2H4     C   5          2H4         C   5  -2.633   1.433   4.050
   54    H5     C   5           H5         C   5  -0.809   2.643   5.189
   55    H6     C   5           H6         C   5   1.048   4.193   4.864
   56   1H5*    U   6          2H5*        U   6   1.182  11.055   0.192
   57   2H5*    U   6          1H5*        U   6   0.551   9.606   0.996
   58    H4*    U   6           H4*        U   6   0.795  10.041  -1.799
   59    H3*    U   6           H3*        U   6  -0.549   8.083  -0.297
   60    H2*    U   6           H2*        U   6   1.386   6.615  -0.082
   61   2HO*    U   6          2HO*        U   6  -0.096   6.150  -2.443
   62    H1*    U   6           H1*        U   6   2.105   7.346  -2.957
   63    H3     U   6           H3         U   6   5.841   4.803  -2.846
   64    H5     U   6           H5         U   6   5.623   6.288   1.096
   65    H6     U   6           H6         U   6   3.538   7.389   0.492
   66   1H5*    U   7          2H5*        U   7  -3.916   8.641  -1.095
   67   2H5*    U   7          1H5*        U   7  -4.175   6.916  -1.429
   68    H4*    U   7           H4*        U   7  -5.938   8.946  -2.090
   69    H3*    U   7           H3*        U   7  -6.181   6.234  -2.380
   70    H2*    U   7           H2*        U   7  -4.767   6.024  -4.355
   71   2HO*    U   7          2HO*        U   7  -7.031   6.730  -5.813
   72    H1*    U   7           H1*        U   7  -6.100   8.465  -5.590
   73    H3     U   7           H3         U   7  -3.059   8.488  -8.957
   74    H5     U   7           H5         U   7  -0.798   7.122  -5.664
   75    H6     U   7           H6         U   7  -2.809   7.248  -4.328
   76   1H5*    A   8          2H5*        A   8  -8.406   5.689  -4.399
   77   2H5*    A   8          1H5*        A   8  -9.654   4.489  -4.001
   78    H4*    A   8           H4*        A   8  -7.033   3.994  -3.657
   79    H3*    A   8           H3*        A   8  -9.396   3.022  -2.017
   80    H2*    A   8           H2*        A   8  -8.018   2.592  -0.157
   81   2HO*    A   8          2HO*        A   8  -6.436   1.539  -2.229
   82    H1*    A   8           H1*        A   8  -5.576   3.835  -1.351
   83    H8     A   8           H8         A   8  -8.473   4.293   1.247
   84   1H6     A   8          1H6         A   8  -4.267   7.450   4.507
   85   2H6     A   8          2H6         A   8  -5.894   6.806   4.498
   86    H2     A   8           H2         A   8  -2.424   6.374   0.582
   87   1H5*    G   9          2H5*        G   9  -7.762   2.098  -7.591
   88   2H5*    G   9          1H5*        G   9  -7.196   0.899  -6.410
   89    H4*    G   9           H4*        G   9  -5.904   3.509  -7.223
   90    H3*    G   9           H3*        G   9  -5.257   0.941  -8.086
   91    H2*    G   9           H2*        G   9  -4.612   0.070  -5.924
   92   2HO*    G   9          2HO*        G   9  -2.753   0.197  -7.393
   93    H1*    G   9           H1*        G   9  -3.324   2.745  -5.230
   94    H8     G   9           H8         G   9  -5.515  -0.234  -3.897
   95    H1     G   9           H1         G   9  -2.162   3.005   0.508
   96   1H2     G   9          1H2         G   9  -1.211   4.793  -0.427
   97   2H2     G   9          2H2         G   9  -1.238   5.048  -2.156
   98   1H5*    C  10          2H5*        C  10  -2.168   4.489  -8.393
   99   2H5*    C  10          1H5*        C  10  -1.043   4.289  -9.751
  100    H4*    C  10           H4*        C  10   0.250   5.415  -8.158
  101    H3*    C  10           H3*        C  10   0.748   2.416  -7.801
  102    H2*    C  10           H2*        C  10   2.243   2.976  -5.997
  103   2HO*    C  10          2HO*        C  10   2.305   5.404  -7.382
  104    H1*    C  10           H1*        C  10   0.709   5.046  -4.920
  105   1H4     C  10          1H4         C  10  -0.862   0.002  -1.373
  106   2H4     C  10          2H4         C  10  -1.654  -0.787  -2.721
  107    H5     C  10           H5         C  10  -1.774   0.238  -4.953
  108    H6     C  10           H6         C  10  -1.102   2.157  -6.300
  109   1H5*    A  11          2H5*        A  11   4.344   3.799  -6.637
  110   2H5*    A  11          1H5*        A  11   5.487   3.218  -7.864
  111    H4*    A  11           H4*        A  11   6.415   2.425  -5.874
  112    H3*    A  11           H3*        A  11   4.637   0.198  -6.991
  113    H2*    A  11           H2*        A  11   5.194  -1.101  -5.070
  114   2HO*    A  11          2HO*        A  11   7.144  -0.976  -4.185
  115    H1*    A  11           H1*        A  11   5.415   1.039  -3.233
  116    H8     A  11           H8         A  11   2.385   0.372  -5.605
  117   1H6     A  11          1H6         A  11  -0.071  -2.494  -0.687
  118   2H6     A  11          2H6         A  11  -0.380  -1.928  -2.312
  119    H2     A  11           H2         A  11   3.971  -0.996   0.468
  120   1H5*    C  12          2H5*        C  12   9.043  -1.151  -5.719
  121   2H5*    C  12          1H5*        C  12   9.227  -2.721  -6.527
  122    H4*    C  12           H4*        C  12   9.456  -2.583  -3.925
  123    H3*    C  12           H3*        C  12   7.755  -4.683  -5.370
  124    H2*    C  12           H2*        C  12   7.242  -5.590  -3.199
  125   2HO*    C  12          2HO*        C  12   9.653  -5.148  -2.673
  126    H1*    C  12           H1*        C  12   7.086  -3.128  -1.845
  127   1H4     C  12          1H4         C  12   1.004  -4.678  -2.958
  128   2H4     C  12          2H4         C  12   1.192  -4.441  -4.681
  129    H5     C  12           H5         C  12   3.354  -3.854  -5.701
  130    H6     C  12           H6         C  12   5.712  -3.418  -5.249
  131   1H5*    C  13          2H5*        C  13  10.157  -7.119  -2.656
  132   2H5*    C  13          1H5*        C  13  10.185  -8.729  -3.404
  133    H4*    C  13           H4*        C  13   8.832  -8.363  -1.192
  134    H3*    C  13           H3*        C  13   7.647  -9.741  -3.649
  135    H2*    C  13           H2*        C  13   5.687  10.115  -2.369
  136   2HO*    C  13          2HO*        C  13   7.167  -9.439  -0.024
  137    H1*    C  13           H1*        C  13   5.932  -7.719  -0.813
  138   1H4     C  13          1H4         C  13   0.996  -6.778  -4.735
  139   2H4     C  13          2H4         C  13   2.067  -6.523  -6.094
  140    H5     C  13           H5         C  13   4.509  -6.781  -5.913
  141    H6     C  13           H6         C  13   6.339  -7.367  -4.410
  142    H3T    C  13           H3T        C  13   8.376  10.844  -1.142