*HEADER    RNA                                     20-FEB-01   1I46              
*TITLE     THE SOLUTION STRUCTURE OF THE MUTANT STEM LOOP C 5'GUA3'              
*TITLE    2 TRILOOP OF BROME MOSAIC VIRUS (+) STRAND RNA                         
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-R(*GP*GP*UP*GP*CP*GP*UP*AP*GP*CP*AP*CP*C)-3';           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 OTHER_DETAILS: 5'GUA3' RNA 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                     
*EXPDTA    NMR, MINIMIZED STRUCTURE                                              
*AUTHOR    C.-H.KIM, I.TINOCO JR.                                                
*REVDAT   1   21-APR-01 1I46    0                                                

{slc13gua-ref.noe}
{for refinement}


{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 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') 2.0 0 2.0
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') 2.0 0 2.0
assign (residue 1 and name h8)(residue 2 and name h8) 3.0 0 4.0



{G2}
assign (residue 2 and name h1')(residue 2 and name h2'') 1.8 0 1.4
assign (residue 2 and name h8)(residue 1 and name h1') 2.0 0 2.0
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') 2.0 0 2.0
assign (residue 2 and name h8)(residue 2 and name h1') 2.5 0 2.5
assign (residue 2 and name h8)(residue 2 and name h2'') 2.0 0 2.0
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

{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'') 2.0 0 2.0
assign (residue 3 and name h6)(residue 3 and name h2'') 1.8 0 1.4
assign (residue 3 and name h6)(residue 3 and name h3') 3.0 3.0 3.0
assign (residue 3 and name h6)(residue 3 and name h4') 2.5 0 2.5
assign (residue 3 and name h6)(residue 3 and name h5') 3.0 0 4.0
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


{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') 3.0 3.0 3.0
assign (residue 4 and name h8)(residue 3 and name h4') 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 4 and name h4') 2.5 0 2.5
assign (residue 4 and name h8)(residue 5 and name h5) 3.0 0 4.0
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'') 1.8 0 1.4
assign (residue 5 and name h5)(residue 5 and name h6) 1.8 0 1.4
assign (residue 5 and name h5)(residue 5 and name h1') 3.0 0 4.0
assign (residue 5 and name h5)(residue 5 and name h2'') 3.0 0 4.0
assign (residue 5 and name h5)(residue 5 and name h3') 3.0 0 4.0
assign (residue 5 and name h5)(residue 4 and name h2'') 3.0 0 4.0
assign (residue 5 and name h6)(residue 4 and name h2'') 1.8 0 1.4
assign (residue 5 and name h6)(residue 4 and name h3') 2.0 0 2.0
assign (residue 5 and name h6)(residue 5 and name h2'') 1.8 0 1.4
assign (residue 5 and name h6)(residue 5 and name h3') 1.8 0 1.4
assign (residue 5 and name h6)(residue 5 and name h4') 2.0 0 2.0
assign (residue 5 and name h6)(residue 4 and name h1') 2.5 0 2.5
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 h8) 3.0 0 4.0
assign (residue 5 and name h6)(residue 5 and name h5'') 2.5 0 2.5
assign (residue 5 and name h6)(residue 5 and name h5') 2.5 0 2.5



{G6}
assign (residue 6 and name h8)(residue 5 and name h1') 3.0 0 4.0
assign (residue 6 and name h8)(residue 5 and name h2'') 2.0 0 2.0
assign (residue 6 and name h8)(residue 5 and name h3') 1.8 0 1.4
assign (residue 6 and name h8)(residue 5 and name h5') 3.0 0 4.0
assign (residue 6 and name h8)(residue 6 and name h1') 2.0 0 2.0
assign (residue 6 and name h8)(residue 6 and name h2'') 1.8 0 1.4
assign (residue 6 and name h8)(residue 6 and name h3') 2.5 0 2.5
assign (residue 6 and name h8)(residue 6 and name h4') 2.5 0 2.5
assign (residue 6 and name h8)(residue 6 and name h5') 2.5 0 2.5
assign (residue 6 and name h8)(residue 6 and name h5'') 2.5 0 2.5
assign (residue 6 and name h1')(residue 6 and name h2'') 2.5 0 2.5

{U7}
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 h1') 2.5 0 2.5
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 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') 2.5 0 2.5
assign (residue 7 and name h6)(residue 7 and name h5'') 2.5 0 2.5
assign (residue 7 and name h6)(residue 6 and name h1') 1.8 0 1.4
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 h1') 2.0 0 2.0
assign (residue 7 and name h5)(residue 6 and name h2') 3.0 0 4.0
assign (residue 7 and name h1')(residue 7 and name h2'') 2.5 0 2.5


{A8}
assign (residue 8 and name h1')(residue 8 and name h2'') 2.5 0 2.5
assign (residue 8 and name h1')(residue 9 and name h1') 2.5 0 2.5
assign (residue 8 and name h8)(residue 8 and name h1') 1.8 0 1.4
assign (residue 8 and name h8)(residue 8 and name h2'') 1.8 0 1.4
assign (residue 8 and name h8)(residue 8 and name h3') 2.5 0 2.5
assign (residue 8 and name h8)(residue 8 and name h4') 3.0 0 4.0
assign (residue 8 and name h8)(residue 8 and name h5') 2.5 0 2.5
assign (residue 8 and name h8)(residue 8 and name h5'') 2.5 0 2.5
assign (residue 8 and name h8)(residue 7 and name h1') 2.5 0 2.5
assign (residue 8 and name h8)(residue 7 and name h4') 2.5 0 2.5 
assign (residue 8 and name h2)(residue 5 and name h1') 3.0 0 4.0
assign (residue 8 and name h2)(residue 5 and name h2'') 2.5 0 2.5
assign (residue 8 and name h2)(residue 7 and name h1') 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') 2.5 0 2.5
assign (residue 8 and name h2)(residue 7 and name h5'') 2.5 0 2.5
assign (residue 8 and name h2)(residue 8 and name h1') 3.0 0 4.0
assign (residue 8 and name h2)(residue 6 and name h1') 3.0 0 4.0
assign (residue 8 and name h2)(residue 6 and name h3') 3.0 0 4.0
assign (residue 8 and name h2)(residue 6 and name h4') 3.0 0 4.0
assign (residue 8 and name h2)(residue 9 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 10 and name h5) 2.5 0 2.5
assign (residue 9 and name h8)(residue 9 and name h1') 2.0 0 2.0
assign (residue 9 and name h8)(residue 9 and name h2'') 1.8 0 1.4
assign (residue 9 and name h8)(residue 9 and name h3') 2.0 0 2.0
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 8 and name h1') 2.0 0 2.0
assign (residue 9 and name h8)(residue 8 and name h4') 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 9 and name h5'') 2.5 0 2.5





{C10}
assign (residue 10 and name h1')(residue 10 and name h2'') 1.8 0 1.4
assign (residue 10 and name h6)(residue 10 and name h5) 1.8 0 1.4
assign (residue 10 and name h6)(residue 11 and name h8) 3.0 0 4.0
assign (residue 10 and name h6)(residue 9 and name h1') 1.8 0 1.4
assign (residue 10 and name h6)(residue 9 and name h2'') 2.0 0 2.0
assign (residue 10 and name h6)(residue 9 and name h3') 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'') 1.8 0 1.4
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 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 10 and name h1') 2.5 0 2.5
assign (residue 11 and name h8)(residue 10 and name h2'') 2.0 0 2.0
assign (residue 11 and name h8)(residue 10 and name h3') 2.0 0 2.0
assign (residue 11 and name h8)(residue 12 and name h6) 3.0 0 4.0
assign (residue 11 and name h8)(residue 12 and name h5) 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 12 and name h1') 2.5 0 2.5
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 13 and name h6) 3.0 0 4.0
assign (residue 12 and name h6)(residue 13 and name h5) 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'') 2.0 0 2.0
assign (residue 12 and name h6)(residue 11 and name h3') 2.0 0 2.0
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') 1.8 0 1.4


{C13}
assign (residue 13 and name h6)(residue 13 and name h5) 1.8 0 1.4
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 12 and name h3') 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



  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1  -5.397  12.058   1.331
    2   2H5*    G   1          2H5*        G   1  -4.686  13.266   0.240
    3    H4*    G   1           H4*        G   1  -2.974  12.495   1.762
    4    H3*    G   1           H3*        G   1  -3.912  -9.705   1.008
    5    H2*    G   1           H2*        G   1  -1.720  -9.017   0.544
    6   2HO*    G   1          2HO*        G   1  -1.438  -9.409   2.924
    7    H1*    G   1           H1*        G   1  -0.497  11.716   0.687
    8    H8     G   1           H8         G   1  -2.362  10.617  -2.450
    9    H1     G   1           H1         G   1   3.873  -9.073  -2.422
   10   1H2     G   1          1H2         G   1   4.745  -9.489  -0.415
   11   2H2     G   1          2H2         G   1   3.760  10.021   0.929
   12    H5T    G   1           H5T        G   1  -4.326  11.249  -1.133
   13   1H5*    G   2          1H5*        G   2  -1.875  -9.102   6.003
   14   2H5*    G   2          2H5*        G   2  -1.049  10.164   4.846
   15    H4*    G   2           H4*        G   2   0.437  -8.706   6.331
   16    H3*    G   2           H3*        G   2  -0.770  -6.518   4.568
   17    H2*    G   2           H2*        G   2   1.417  -5.515   4.429
   18   2HO*    G   2          2HO*        G   2   2.963  -5.896   5.934
   19    H1*    G   2           H1*        G   2   2.868  -7.867   4.165
   20    H8     G   2           H8         G   2  -0.398  -7.999   2.186
   21    H1     G   2           H1         G   2   4.438  -5.052  -0.849
   22   1H2     G   2          1H2         G   2   6.113  -4.690   0.568
   23   2H2     G   2          2H2         G   2   6.067  -5.264   2.220
   24   1H5*    U   3          2H5*        U   3   1.925  -4.963   8.057
   25   2H5*    U   3          1H5*        U   3   1.395  -3.291   8.334
   26    H4*    U   3           H4*        U   3   3.884  -3.720   7.750
   27    H3*    U   3           H3*        U   3   2.186  -1.614   6.348
   28    H2*    U   3           H2*        U   3   4.137  -1.069   5.050
   29   2HO*    U   3          2HO*        U   3   5.616  -0.982   6.761
   30    H1*    U   3           H1*        U   3   5.105  -3.666   4.724
   31    H3     U   3           H3         U   3   3.774  -2.683   0.475
   32    H5     U   3           H5         U   3   0.166  -2.813   2.656
   33    H6     U   3           H6         U   3   1.492  -3.077   4.677
   34   1H5*    G   4          2H5*        G   4   5.225   1.103   7.997
   35   2H5*    G   4          1H5*        G   4   4.323   2.598   8.324
   36    H4*    G   4           H4*        G   4   6.029   2.713   6.443
   37    H3*    G   4           H3*        G   4   3.094   3.421   5.957
   38    H2*    G   4           H2*        G   4   3.653   3.867   3.662
   39   2HO*    G   4          2HO*        G   4   6.211   4.176   4.789
   40    H1*    G   4           H1*        G   4   5.503   1.802   3.330
   41    H8     G   4           H8         G   4   2.440   0.511   5.184
   42    H1     G   4           H1         G   4   1.708   0.871  -1.192
   43   1H2     G   4          1H2         G   4   3.463   1.896  -2.097
   44   2H2     G   4          2H2         G   4   4.683   2.673  -1.113
   45   1H5*    C   5          2H5*        C   5   5.445   6.099   4.091
   46   2H5*    C   5          1H5*        C   5   4.900   7.788   4.134
   47    H4*    C   5           H4*        C   5   5.070   6.917   1.826
   48    H3*    C   5           H3*        C   5   2.289   7.651   2.842
   49    H2*    C   5           H2*        C   5   1.365   6.894   0.784
   50   2HO*    C   5          2HO*        C   5   3.186   8.245  -0.253
   51    H1*    C   5           H1*        C   5   3.351   4.926   0.167
   52   1H4     C   5          1H4         C   5  -1.869   1.589   1.673
   53   2H4     C   5          2H4         C   5  -1.779   2.093   3.348
   54    H5     C   5           H5         C   5  -0.152   3.778   4.130
   55    H6     C   5           H6         C   5   1.744   5.169   3.460
   56   1H5*    G   6          2H5*        G   6   1.186   9.014  -0.192
   57   2H5*    G   6          1H5*        G   6   0.708  10.715  -0.019
   58    H4*    G   6           H4*        G   6  -1.098   8.793  -0.443
   59    H3*    G   6           H3*        G   6  -1.494  11.397   0.333
   60    H2*    G   6           H2*        G   6  -1.108  11.021   2.718
   61   2HO*    G   6          2HO*        G   6  -3.117  11.951   2.673
   62    H1*    G   6           H1*        G   6  -2.824   8.514   2.592
   63    H8     G   6           H8         G   6   0.798   9.558   3.666
   64    H1     G   6           H1         G   6  -2.764   6.674   8.164
   65   1H2     G   6          1H2         G   6  -4.775   6.197   7.347
   66   2H2     G   6          2H2         G   6  -5.249   6.655   5.727
   67   1H5*    U   7          2H5*        U   7  -3.713   7.773  -0.682
   68   2H5*    U   7          1H5*        U   7  -3.986   7.584  -2.426
   69    H4*    U   7           H4*        U   7  -5.697   6.205  -1.732
   70    H3*    U   7           H3*        U   7  -6.823   8.776  -2.193
   71    H2*    U   7           H2*        U   7  -7.122   9.334   0.129
   72   2HO*    U   7          2HO*        U   7  -9.263   7.483  -0.198
   73    H1*    U   7           H1*        U   7  -7.692   6.400   0.733
   74    H3     U   7           H3         U   7  -8.153   7.574   5.102
   75    H5     U   7           H5         U   7  -4.638   9.588   3.920
   76    H6     U   7           H6         U   7  -5.023   8.781   1.660
   77   1H5*    A   8          2H5*        A   8  -8.852   4.150  -4.012
   78   2H5*    A   8          1H5*        A   8  -7.987   4.419  -2.487
   79    H4*    A   8           H4*        A   8  -6.497   3.306  -4.859
   80    H3*    A   8           H3*        A   8  -8.618   1.785  -4.261
   81    H2*    A   8           H2*        A   8  -8.490   2.185  -1.831
   82   2HO*    A   8          2HO*        A   8  -7.265  -0.267  -2.602
   83    H1*    A   8           H1*        A   8  -5.592   1.333  -1.850
   84    H8     A   8           H8         A   8  -8.015   1.956   0.413
   85   1H6     A   8          1H6         A   8  -4.554   5.998   3.555
   86   2H6     A   8          2H6         A   8  -6.021   5.045   3.588
   87    H2     A   8           H2         A   8  -2.807   5.527  -0.525
   88   1H5*    G   9          2H5*        G   9  -7.370   1.487  -6.703
   89   2H5*    G   9          1H5*        G   9  -7.112   0.576  -8.202
   90    H4*    G   9           H4*        G   9  -5.386   2.259  -7.951
   91    H3*    G   9           H3*        G   9  -4.691  -0.438  -8.398
   92    H2*    G   9           H2*        G   9  -3.824  -0.901  -6.236
   93   2HO*    G   9          2HO*        G   9  -2.047  -0.820  -7.787
   94    H1*    G   9           H1*        G   9  -2.795   1.951  -5.977
   95    H8     G   9           H8         G   9  -4.763  -0.927  -4.211
   96    H1     G   9           H1         G   9  -1.205   2.817  -0.401
   97   1H2     G   9          1H2         G   9  -0.207   4.396  -1.608
   98   2H2     G   9          2H2         G   9  -0.593   4.639  -3.297
   99   1H5*    C  10          1H5*        C  10  -0.118   2.266  10.344
  100   2H5*    C  10          2H5*        C  10  -1.148   3.009  -9.104
  101    H4*    C  10           H4*        C  10   1.339   3.450  -8.876
  102    H3*    C  10           H3*        C  10   1.362   0.450  -8.291
  103    H2*    C  10           H2*        C  10   2.905   0.866  -6.513
  104   2HO*    C  10          2HO*        C  10   4.296   2.545  -6.566
  105    H1*    C  10           H1*        C  10   1.908   3.396  -5.740
  106   1H4     C  10          1H4         C  10  -0.259  -0.508  -1.207
  107   2H4     C  10          2H4         C  10  -1.180  -1.458  -2.353
  108    H5     C  10           H5         C  10  -1.259  -0.899  -4.759
  109    H6     C  10           H6         C  10  -0.312   0.536  -6.495
  110   1H5*    A  11          2H5*        A  11   5.406   2.554  -8.095
  111   2H5*    A  11          1H5*        A  11   6.410   1.559  -9.169
  112    H4*    A  11           H4*        A  11   7.645   2.021  -7.137
  113    H3*    A  11           H3*        A  11   6.657  -0.855  -7.406
  114    H2*    A  11           H2*        A  11   7.611  -1.351  -5.271
  115   2HO*    A  11          2HO*        A  11   9.282  -0.202  -4.445
  116    H1*    A  11           H1*        A  11   6.982   1.035  -3.989
  117    H8     A  11           H8         A  11   4.533  -0.837  -6.356
  118   1H6     A  11          1H6         A  11   2.148  -3.208  -1.152
  119   2H6     A  11          2H6         A  11   1.931  -3.041  -2.880
  120    H2     A  11           H2         A  11   5.646  -0.673  -0.029
  121   1H5*    C  12          2H5*        C  12  11.104  -1.176  -5.986
  122   2H5*    C  12          1H5*        C  12  11.451  -2.815  -6.570
  123    H4*    C  12           H4*        C  12  11.483  -2.324  -3.997
  124    H3*    C  12           H3*        C  12  10.064  -4.734  -5.250
  125    H2*    C  12           H2*        C  12   9.503  -5.404  -3.007
  126   2HO*    C  12          2HO*        C  12  11.830  -4.045  -2.496
  127    H1*    C  12           H1*        C  12   9.082  -2.803  -1.996
  128   1H4     C  12          1H4         C  12   3.207  -5.048  -3.034
  129   2H4     C  12          2H4         C  12   3.406  -4.927  -4.768
  130    H5     C  12           H5         C  12   5.563  -4.353  -5.808
  131    H6     C  12           H6         C  12   7.864  -3.672  -5.365
  132   1H5*    C  13          2H5*        C  13  12.377  -6.278  -2.165
  133   2H5*    C  13          1H5*        C  13  12.877  -7.948  -2.499
  134    H4*    C  13           H4*        C  13  11.247  -7.618  -0.564
  135    H3*    C  13           H3*        C  13  10.464  -9.426  -2.900
  136    H2*    C  13           H2*        C  13   8.471  -9.921  -1.729
  137   2HO*    C  13          2HO*        C  13   8.835  10.470   0.283
  138    H1*    C  13           H1*        C  13   8.351  -7.382  -0.351
  139   1H4     C  13          1H4         C  13   3.364  -7.536  -4.339
  140   2H4     C  13          2H4         C  13   4.397  -7.141  -5.695
  141    H5     C  13           H5         C  13   6.856  -7.176  -5.522
  142    H6     C  13           H6         C  13   8.735  -7.382  -3.980
  143    H3T    C  13           H3T        C  13  11.211  10.047  -0.224