*HEADER    RNA                                     20-FEB-01   1I4B              
*TITLE     THE SOLUTION STRUCTURE OF THE MAJOR 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: 5'-R(*GP*GP*UP*GP*CP*UP*UP*AP*GP*CP*AP*CP*C)-3';           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 OTHER_DETAILS: THE MAJOR STRUCTURAL FAMILY OF 5'UUA3'                
*COMPND   6 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    RNA, TRILOOP, STEM-LOOP, MUTANT, REPLICATION, BMV, NMR                
*EXPDTA    NMR, MINIMIZED STRUCTURE                                              
*AUTHOR    I.TINOCO JR., C.-H.KIM                                                
*REVDAT   1   21-APR-01 1I4B    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  -8.941  10.693   1.707
    2   2H5*    G   1          2H5*        G   1  -8.695  11.963   0.491
    3    H4*    G   1           H4*        G   1  -6.899  11.968   2.178
    4    H3*    G   1           H3*        G   1  -6.490  -9.075   1.280
    5    H2*    G   1           H2*        G   1  -4.138  -9.413   1.370
    6   2HO*    G   1          2HO*        G   1  -3.554  10.251   3.225
    7    H1*    G   1           H1*        G   1  -4.132  12.214   0.800
    8    H8     G   1           H8         G   1  -5.897  10.668  -2.031
    9    H1     G   1           H1         G   1   0.365  -9.259  -2.113
   10   1H2     G   1          1H2         G   1   1.282  -9.781  -0.159
   11   2H2     G   1          2H2         G   1   0.346  10.453   1.156
   12    H5T    G   1           H5T        G   1  -7.493  -9.987  -0.554
   13   1H5*    G   2          1H5*        G   2  -4.267  -9.000   6.173
   14   2H5*    G   2          2H5*        G   2  -3.955  10.444   5.189
   15    H4*    G   2           H4*        G   2  -1.880  -9.734   6.203
   16    H3*    G   2           H3*        G   2  -2.545  -6.973   5.069
   17    H2*    G   2           H2*        G   2  -0.189  -6.646   4.677
   18   2HO*    G   2          2HO*        G   2   1.160  -7.467   6.083
   19    H1*    G   2           H1*        G   2   0.364  -9.182   3.727
   20    H8     G   2           H8         G   2  -3.037  -7.762   2.608
   21    H1     G   2           H1         G   2   1.923  -6.187  -1.153
   22   1H2     G   2          1H2         G   2   3.834  -6.765  -0.163
   23   2H2     G   2          2H2         G   2   3.856  -7.727   1.297
   24   1H5*    U   3          2H5*        U   3   0.910  -6.157   8.258
   25   2H5*    U   3          1H5*        U   3   0.690  -4.400   8.387
   26    H4*    U   3           H4*        U   3   2.905  -5.454   7.332
   27    H3*    U   3           H3*        U   3   1.432  -2.974   6.290
   28    H2*    U   3           H2*        U   3   3.199  -2.808   4.642
   29   2HO*    U   3          2HO*        U   3   4.823  -3.401   6.324
   30    H1*    U   3           H1*        U   3   3.325  -5.533   4.081
   31    H3     U   3           H3         U   3   1.404  -3.742   0.344
   32    H5     U   3           H5         U   3  -1.644  -3.561   3.256
   33    H6     U   3           H6         U   3  -0.019  -4.319   4.897
   34   1H5*    G   4          2H5*        G   4   5.462  -1.190   6.805
   35   2H5*    G   4          1H5*        G   4   5.084   0.391   7.518
   36    H4*    G   4           H4*        G   4   6.305   0.507   5.328
   37    H3*    G   4           H3*        G   4   3.518   1.762   5.514
   38    H2*    G   4           H2*        G   4   3.795   2.466   3.235
   39   2HO*    G   4          2HO*        G   4   6.432   2.445   4.015
   40    H1*    G   4           H1*        G   4   5.228   0.200   2.357
   41    H8     G   4           H8         G   4   2.139  -0.738   4.375
   42    H1     G   4           H1         G   4   0.943   0.635  -1.781
   43   1H2     G   4          1H2         G   4   2.732   1.589  -2.704
   44   2H2     G   4          2H2         G   4   4.259   1.690  -1.858
   45   1H5*    C   5          2H5*        C   5   5.736   4.679   4.130
   46   2H5*    C   5          1H5*        C   5   5.201   6.341   4.456
   47    H4*    C   5           H4*        C   5   4.787   5.386   2.100
   48    H3*    C   5           H3*        C   5   2.784   6.880   3.784
   49    H2*    C   5           H2*        C   5   0.948   5.743   2.888
   50   2HO*    C   5          2HO*        C   5   0.683   6.962   1.152
   51    H1*    C   5           H1*        C   5   2.620   4.205   0.904
   52   1H4     C   5          1H4         C   5  -2.342   0.373   2.007
   53   2H4     C   5          2H4         C   5  -1.935   0.234   3.705
   54    H5     C   5           H5         C   5  -0.021   1.441   4.702
   55    H6     C   5           H6         C   5   1.749   3.065   4.257
   56   1H5*    U   6          2H5*        U   6   1.778   6.399  -1.179
   57   2H5*    U   6          1H5*        U   6   2.215   7.623  -2.389
   58    H4*    U   6           H4*        U   6  -0.251   7.469  -1.742
   59    H3*    U   6           H3*        U   6   1.138   9.776  -2.483
   60    H2*    U   6           H2*        U   6   1.515  10.565  -0.218
   61   2HO*    U   6          2HO*        U   6  -0.997  11.431  -1.211
   62    H1*    U   6           H1*        U   6  -1.300   9.627   0.495
   63    H3     U   6           H3         U   6  -0.628  11.109   4.732
   64    H5     U   6           H5         U   6   3.025   9.216   3.799
   65    H6     U   6           H6         U   6   2.163   8.821   1.561
   66   1H5*    U   7          2H5*        U   7  -3.115   8.566  -1.741
   67   2H5*    U   7          1H5*        U   7  -3.386   6.835  -2.020
   68    H4*    U   7           H4*        U   7  -5.006   9.011  -2.903
   69    H3*    U   7           H3*        U   7  -5.565   6.339  -2.638
   70    H2*    U   7           H2*        U   7  -4.248   5.589  -4.547
   71   2HO*    U   7          2HO*        U   7  -6.603   6.312  -5.934
   72    H1*    U   7           H1*        U   7  -5.350   7.875  -6.219
   73    H3     U   7           H3         U   7  -2.522   6.755  -9.576
   74    H5     U   7           H5         U   7  -0.251   5.892  -6.127
   75    H6     U   7           H6         U   7  -2.140   6.623  -4.786
   76   1H5*    A   8          2H5*        A   8  -7.880   5.749  -4.608
   77   2H5*    A   8          1H5*        A   8  -9.248   4.756  -4.063
   78    H4*    A   8           H4*        A   8  -6.711   3.995  -3.669
   79    H3*    A   8           H3*        A   8  -9.082   3.607  -1.790
   80    H2*    A   8           H2*        A   8  -7.605   3.049  -0.033
   81   2HO*    A   8          2HO*        A   8  -6.155   1.848  -2.157
   82    H1*    A   8           H1*        A   8  -5.162   3.992  -1.438
   83    H8     A   8           H8         A   8  -7.889   4.904   1.216
   84   1H6     A   8          1H6         A   8  -3.324   8.061   3.961
   85   2H6     A   8          2H6         A   8  -4.989   7.538   4.086
   86    H2     A   8           H2         A   8  -1.771   6.528   0.060
   87   1H5*    G   9          2H5*        G   9  -8.184   2.113  -7.365
   88   2H5*    G   9          1H5*        G   9  -7.717   0.882  -6.172
   89    H4*    G   9           H4*        G   9  -6.121   3.265  -7.138
   90    H3*    G   9           H3*        G   9  -5.949   0.634  -8.036
   91    H2*    G   9           H2*        G   9  -5.246  -0.341  -5.943
   92   2HO*    G   9          2HO*        G   9  -3.524  -0.494  -7.549
   93    H1*    G   9           H1*        G   9  -3.531   2.115  -5.367
   94    H8     G   9           H8         G   9  -5.894  -0.622  -3.841
   95    H1     G   9           H1         G   9  -2.068   2.415   0.312
   96   1H2     G   9          1H2         G   9  -1.060   4.124  -0.693
   97   2H2     G   9          2H2         G   9  -1.167   4.370  -2.421
   98   1H5*    C  10          1H5*        C  10  -1.535   3.299  10.313
   99   2H5*    C  10          2H5*        C  10  -2.416   3.707  -8.825
  100    H4*    C  10           H4*        C  10   0.158   4.165  -8.965
  101    H3*    C  10           H3*        C  10   0.091   1.144  -8.495
  102    H2*    C  10           H2*        C  10   1.859   1.432  -6.893
  103   2HO*    C  10          2HO*        C  10   2.626   3.269  -8.584
  104    H1*    C  10           H1*        C  10   0.956   3.854  -5.806
  105   1H4     C  10          1H4         C  10  -1.138  -0.538  -1.694
  106   2H4     C  10          2H4         C  10  -2.213  -1.238  -2.882
  107    H5     C  10           H5         C  10  -2.332  -0.415  -5.192
  108    H6     C  10           H6         C  10  -1.482   1.248  -6.758
  109   1H5*    A  11          2H5*        A  11   4.040   2.092  -7.854
  110   2H5*    A  11          1H5*        A  11   4.935   1.181  -9.085
  111    H4*    A  11           H4*        A  11   5.921   0.545  -7.045
  112    H3*    A  11           H3*        A  11   3.855  -1.552  -7.871
  113    H2*    A  11           H2*        A  11   4.347  -2.734  -5.864
  114   2HO*    A  11          2HO*        A  11   6.341  -2.758  -5.048
  115    H1*    A  11           H1*        A  11   4.944  -0.492  -4.242
  116    H8     A  11           H8         A  11   1.689  -0.959  -6.345
  117   1H6     A  11          1H6         A  11  -0.697  -3.144  -1.048
  118   2H6     A  11          2H6         A  11  -1.067  -2.657  -2.686
  119    H2     A  11           H2         A  11   3.582  -2.115  -0.316
  120   1H5*    C  12          2H5*        C  12   8.276  -3.135  -6.811
  121   2H5*    C  12          1H5*        C  12   8.294  -4.807  -7.408
  122    H4*    C  12           H4*        C  12   8.799  -4.335  -4.882
  123    H3*    C  12           H3*        C  12   6.872  -6.506  -5.861
  124    H2*    C  12           H2*        C  12   6.535  -7.091  -3.549
  125   2HO*    C  12          2HO*        C  12   9.084  -6.303  -3.398
  126    H1*    C  12           H1*        C  12   6.601  -4.469  -2.537
  127   1H4     C  12          1H4         C  12   0.393  -5.840  -2.928
  128   2H4     C  12          2H4         C  12   0.430  -5.814  -4.677
  129    H5     C  12           H5         C  12   2.504  -5.400  -5.943
  130    H6     C  12           H6         C  12   4.908  -5.037  -5.750
  131   1H5*    C  13          1H5*        C  13   9.334  10.336  -3.583
  132   2H5*    C  13          2H5*        C  13   9.374  -8.630  -3.092
  133    H4*    C  13           H4*        C  13   8.153  -9.629  -1.367
  134    H3*    C  13           H3*        C  13   6.761  11.300  -3.514
  135    H2*    C  13           H2*        C  13   4.888  11.426  -2.071
  136   2HO*    C  13          2HO*        C  13   5.254  11.784  -0.026
  137    H1*    C  13           H1*        C  13   5.313  -8.857  -0.863
  138   1H4     C  13          1H4         C  13   0.073  -8.343  -4.458
  139   2H4     C  13          2H4         C  13   1.037  -8.211  -5.912
  140    H5     C  13           H5         C  13   3.486  -8.483  -5.898
  141    H6     C  13           H6         C  13   5.428  -8.924  -4.487
  142    H3T    C  13           H3T        C  13   8.419  11.679  -1.301