*HEADER   HYBRID DNA/RNA                          13-OCT-97   8PSH    
*TITLE    HIGH RESOLUTION NMR STRUCTURE OF THE STEREOREGULAR          
*TITLE   2 (ALL-RP)-PHOSPHOROTHIOATE-DNA/RNA HYBRID D                 
*TITLE   3 (G*PS*C*PS*G*PS*T*PS*C*PS*A*PS*G*PS*G)R(CCUGACGC),         
*TITLE   4 MINIMIZED AVERAGE STRUCTURE                                
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: (ALL-RP)-D(G*PS*C*PS*G*PS*T*PS*C*PS*A*PS*G*PS*G)R
*COMPND  3 (CCUGACGC);                                                
*COMPND  4 CHAIN: A, B;                                               
*COMPND  5 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: NON-BIOLOGICAL SEQUENCE                         
*KEYWDS   OLIGONUCLEOTIDE, DNA/RNA HYBRID, PHOSPHOROTHIOATE,          
*KEYWDS  2 THIONUCLEOTIDE, ANTISENSE                                  
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   M.BACHELIN,G.HESSLER,G.KURZ,J.G.HACIA,P.B.DERVAN,H.KESSLER  
*REVDAT  1   27-MAY-98 8PSH    0                                      
 
!distance
1:C_16:N4          1:G_1:O6       2.81   3.01   
1:C_16:N3          1:G_1:N1       2.85   3.05   
1:C_16:O2          1:G_1:N2       2.76   2.96   
1:C_2:N4           1:G_15:O6      2.81   3.01   
1:C_2:N3           1:G_15:N1      2.85   3.05   
1:C_2:O2           1:G_15:N2      2.76   2.96   
1:C_14:N4          1:G_3:O6       2.81   3.01   
1:C_14:N3          1:G_3:N1       2.85   3.05   
1:C_14:O2          1:G_3:N2       2.76   2.96   
1:A_13:N1          1:T_4:N3       2.72   2.92   
1:A_13:N6          1:T_4:O4       2.85   3.05   
1:C_5:N4           1:G_12:O6      2.81   3.01   
1:C_5:N3           1:G_12:N1      2.85   3.05   
1:C_5:O2           1:G_12:N2      2.76   2.96   
1:A_6:N1           1:U_11:N3      2.72   2.92   
1:A_6:N6           1:U_11:O4      2.85   3.05   
1:C_10:N4          1:G_7:O6       2.81   3.01   
1:C_10:N3          1:G_7:N1       2.85   3.05   
1:C_10:O2          1:G_7:N2       2.76   2.96   
1:C_9:N4           1:G_8:O6       2.81   3.01   
1:C_9:N3           1:G_8:N1       2.85   3.05   
1:C_9:O2           1:G_8:N2       2.76   2.96   
1:T_4:H3           1:A_13:H2      1.80   3.23   
1:T_4:H3           1:G_3:H8       1.80   5.64   
1:T_4:H3           1:T_4:H6       1.80   5.70   
1:T_4:H3           1:C_5:H42      1.80   4.15   
1:T_4:H3           1:T_4:H1'      1.80   6.01   
1:T_4:H3           1:C_5:H1'      1.80   6.00   
1:T_4:H3           1:C_5:H5       1.80   6.09   
1:T_4:H3           1:C_14:H1'     1.80   6.79   
1:T_4:H3           1:T_4:C5M      1.80   7.89   
1:U_11:H3          1:A_6:H2       1.80   3.38   
1:U_11:H3          1:G_12:H1'     1.80   5.79   
1:G_7:H1           1:C_10:H41     1.80   3.44   
1:G_7:H1           1:U_11:H6      1.80   5.20   
1:G_7:H1           1:A_6:H2       1.80   5.37   
1:G_7:H1           1:G_8:H1'      1.80   5.18   
1:G_7:H1           1:C_10:H5      1.80   4.59   
1:G_15:H1          1:C_2:H41      1.80   3.69   
1:G_3:H1           1:A_13:H2      1.80   5.41   
1:G_15:H1          1:C_2:H5       1.80   5.23   
1:G_12:H1          1:C_5:H41      1.80   3.40   
1:G_12:H1          1:C_5:H42      1.80   3.76   
1:G_12:H1          1:A_6:H1'      1.80   4.57   
1:G_12:H1          1:A_13:H1'     1.80   4.42   
1:G_12:H1          1:U_11:H3      1.80   7.30   
1:G_12:H1          1:T_4:H3       1.80   5.83   
1:G_3:H1           1:T_4:H3       1.80   4.22   
1:G_7:H1           1:U_11:H3      1.80   4.92   
1:C_14:H41         1:T_4:H3       1.80   5.20   
1:C_9:H41          1:G_7:H1       1.80   5.14   
1:C_10:H42         1:G_7:H1       1.80   3.87   
1:C_5:H41          1:T_4:C5M      1.80   6.77   
1:C_16:H6          1:C_16:H42     1.80   4.50   
1:C_5:H42          1:T_4:C5M      1.80   6.52   
1:G_1:H4'          1:G_1:H5'1     2.42   2.83   
1:G_1:H5'2         1:G_1:H4'      2.31   2.66   
1:G_1:H1'          1:G_1:H2'1     2.46   3.37   
1:G_1:H5'1         1:G_1:H3'      2.84   3.14   
1:G_1:H5'2         1:G_1:H3'      3.03   4.32   
1:G_1:H2'1         1:G_1:H3'      2.30   2.57   
1:G_1:H5'2         1:G_1:H8       2.94   3.27   
1:G_1:H1'          1:G_1:H8       3.97   5.15   
1:G_1:H2'1         1:G_1:H8       3.20   3.82   
1:G_1:H3'          1:G_1:H8       4.29   5.23   
1:G_1:H8           1:G_1:H2'2     3.34   5.64   
1:C_2:H4'          1:C_2:H1'      2.81   3.19   
1:C_2:H4'          1:C_2:H2'2     2.54   2.81   
1:G_1:H1'          1:C_2:H6       2.71   4.24   
1:G_1:H2'1         1:C_2:H6       1.89   3.67   
1:C_2:H1'          1:C_2:H6       2.65   3.89   
1:C_2:H2'2         1:C_2:H6       2.88   3.73   
1:G_1:H1'          1:C_2:H5       3.75   4.94   
1:G_1:H2'1         1:C_2:H5       2.94   4.57   
1:C_2:H6           1:C_2:H5       1.59   2.89   
1:G_3:H4'          1:G_3:H1'      2.87   3.31   
1:G_3:H1'          1:G_3:H3'      2.92   4.31   
1:C_2:H2'2         1:G_3:H8       1.75   4.40   
1:C_2:H3'          1:G_3:H8       3.27   3.66   
1:G_3:H3'          1:G_3:H8       2.84   3.78   
1:C_2:H5           1:G_3:H8       3.33   6.19   
1:T_4:H1'          1:T_4:H2'1     2.54   2.95   
1:T_4:H2'1         1:T_4:H3'      2.46   2.72   
1:G_3:H1'          1:T_4:H6       3.33   4.32   
1:G_3:H2'2         1:T_4:H6       1.84   6.04   
1:T_4:H1'          1:T_4:H6       3.23   3.57   
1:T_4:H2'2         1:T_4:H6       2.11   4.44   
1:T_4:H3'          1:T_4:H6       2.61   2.89   
1:G_3:H3'          1:T_4:C5M      3.09   3.42  
1:G_3:H8           1:T_4:C5M      3.63   4.04   
1:G_3:H2'2         1:T_4:C5M      3.33   6.64   
1:T_4:H1'          1:T_4:C5M      3.84   6.63   
1:T_4:H2'1         1:T_4:C5M      3.76   6.53   
1:C_5:H4'          1:C_5:H1'      2.71   3.16   
1:C_5:H1'          1:C_5:H2'1     2.33   4.09   
1:C_5:H2'1         1:C_5:H3'      2.50   2.81   
1:T_4:H1'          1:C_5:H6       3.31   4.46   
1:T_4:H2'1         1:C_5:H6       2.23   3.39   
1:T_4:H3'          1:C_5:H6       3.24   3.76   
1:C_5:H1'          1:C_5:H6       2.91   3.93   
1:C_5:H2'1         1:C_5:H6       2.77   3.11   
1:C_5:H3'          1:C_5:H6       2.65   2.93   
1:T_4:H2'1         1:C_5:H5       2.99   4.38   
1:T_4:H2'2         1:C_5:H5       3.17   5.16   
1:T_4:H3'          1:C_5:H5       3.77   4.90   
1:T_4:H6           1:C_5:H5       3.73   4.54   
1:T_4:C5M           1:C_5:H5      3.71   4.10   
1:C_5:H1'          1:C_5:H2'2     1.99   2.32   
1:C_5:H2'1         1:C_5:H5       3.15   5.24   
1:C_5:H3'          1:C_5:H5       3.50   6.21   
1:A_6:H4'          1:A_6:H1'      2.80   3.34   
1:A_6:H1'          1:A_6:H2'1     2.34   4.14   
1:A_6:H3'          1:A_6:H4'      2.67   2.95   
1:A_6:H1'          1:A_6:H3'      3.54   3.97   
1:A_6:H2'1         1:A_6:H3'      2.40   2.65   
1:C_5:H1'          1:A_6:H8       3.48   4.26   
1:C_5:H2'1         1:A_6:H8       2.33   2.72   
1:C_5:H3'          1:A_6:H8       3.23   3.69   
1:C_5:H6           1:A_6:H8       3.28   5.93   
1:C_5:H2'2         1:A_6:H8       2.76   4.02   
1:A_6:H4'          1:A_6:H8       3.76   5.13   
1:A_6:H1'          1:A_6:H8       3.20   3.83   
1:A_6:H2'1         1:A_6:H8       2.40   2.75   
1:A_6:H3'          1:A_6:H8       3.13   3.46   
1:A_6:H1'          1:A_6:H2       4.42   5.13   
1:A_6:H1'          1:A_6:H2'2     1.97   2.41   
1:A_6:H3'          1:A_6:H2'2     2.68   4.34   
1:A_6:H8           1:A_6:H2'2     2.81   5.99   
1:A_6:H5'1         1:A_6:H8       3.05   4.33   
1:A_6:H5'2         1:A_6:H8       3.05   4.33   
1:A_6:H2           1:G_7:H1'      3.34   3.69   
1:G_7:H4'          1:G_7:H1'      2.77   3.18   
1:G_7:H1'          1:G_7:H2'1     2.18   3.87   
1:G_7:H2'1         1:G_7:H3'      2.40   2.66   
1:A_6:H1'          1:G_7:H8       3.54   4.02   
1:A_6:H3'          1:G_7:H8       3.17   4.60   
1:G_7:C5'          1:G_7:H8       3.43   3.80   
1:A_6:H2'2         1:G_7:H8       2.82   3.25   
1:A_6:H8           1:G_7:H8       3.29   5.97   
1:G_7:H1'          1:G_7:H8       3.57   4.11   
1:G_7:H2'1         1:G_7:H8       2.53   2.80   
1:G_7:H3'          1:G_7:H8       3.47   4.18   
1:G_7:H1'          1:G_7:H2'2     2.07   2.44   
1:G_8:H4'          1:G_8:H1'      2.89   3.27   
1:G_8:H1'          1:G_8:H2'1     2.33   4.22   
1:G_8:H1'          1:G_8:H3'      3.60   4.55   
1:G_8:H2'1         1:G_8:H3'      2.43   2.68   
1:G_7:H1'          1:G_8:H8       3.18   4.30   
1:G_8:H1'          1:G_8:H8       3.58   3.95   
1:G_8:H2'1         1:G_8:H8       2.51   2.77   
1:G_8:H3'          1:G_8:H8       3.48   3.92   
1:G_8:H1'          1:G_8:H2'2     2.08   2.33   
1:G_8:H3'          1:G_8:H2'2     2.77   3.35   
1:G_8:H8           1:G_8:H2'2     2.51   5.26   
1:C_9:H4'          1:C_9:H1'      3.32   3.95   
1:C_9:H1'          1:C_9:H2'      2.27   2.98   
1:C_9:H4'          1:C_9:H6       3.15   3.83   
1:C_10:H1'         1:C_10:H2'     2.26   2.60   
1:C_9:H1'          1:C_10:H5      2.94   5.60   
1:C_9:H2'          1:C_10:H5      2.51   3.72   
1:C_9:H3'          1:C_10:H5      3.04   3.36   
1:C_9:H5'1         1:C_9:H6       2.30   4.65   
1:C_10:H2'         1:C_10:H5      3.85   5.12   
1:A_6:H2           1:U_11:H1'     3.65   6.24   
1:U_11:H4'         1:U_11:H2'     2.81   3.54   
1:U_11:H1'         1:U_11:H2'     2.34   2.70   
1:C_10:H5          1:U_11:H6      4.08  10.00   
1:U_11:H2'         1:U_11:H6      3.02   3.45   
1:A_6:H2           1:G_12:H1'     3.08   3.50   
1:U_11:H2'         1:G_12:H1'     3.35   3.74   
1:A_6:H2           1:G_12:H2'     3.55   6.24   
1:U_11:H1'         1:G_12:H8      3.35   4.59   
1:U_11:H2'         1:G_12:H8      2.30   2.58   
1:G_12:H1'         1:G_12:H8      3.50   3.92   
1:G_12:H1'         1:A_13:H8      3.16   3.98   
1:A_13:H1'         1:A_13:H8      3.38   3.81   
1:C_5:H1'          1:A_13:H2      3.00   3.32   
1:A_13:H1'         1:A_13:H2      4.35   4.92   
1:A_13:H2'         1:C_14:H1'     3.17   4.32   
1:A_13:H2          1:C_14:H1'     2.93   3.47   
1:A_13:H1'         1:C_14:H6      3.48   4.75   
1:A_13:H8          1:C_14:H6      3.74   5.23   
1:C_14:H1'         1:C_14:H6      3.23   3.57   
1:C_14:H5'1        1:C_14:H6      2.86   3.57   
1:C_14:H5'2        1:C_14:H6      2.86   3.57   
1:A_13:H2'         1:C_14:H5      2.80   4.48   
1:A_13:H8          1:C_14:H5      3.94   4.65   
1:C_14:H1'         1:G_15:H1'     4.49   5.07   
1:G_15:H4'         1:G_15:H1'     2.87   3.17   
1:C_14:H1'         1:G_15:H8      3.36   4.39   
1:C_14:H6          1:G_15:H8      3.41   5.28   
1:G_15:H1'         1:G_15:H8      3.23   3.78   
1:G_15:H3'         1:G_15:H8      2.55   2.90   
1:G_15:H2'         1:C_16:H1'     3.58   4.14   
1:G_15:H1'         1:C_16:H6      3.41   4.21   
1:G_15:H2'         1:C_16:H6      2.03   2.46   
1:G_15:H3'         1:C_16:H6      2.81   3.18   
1:G_15:H5'1        1:G_15:H8      2.95   4.40   
1:G_15:H5'2        1:G_15:H8      2.95   4.40   
1:C_16:H1'         1:C_16:H6      3.23   3.57   
1:C_16:H3'         1:C_16:H6      2.17   2.49   
1:G_15:H1'         1:C_16:H5      3.30   4.40   
1:G_15:H2'         1:C_16:H5      2.92   4.56   
1:G_15:H3'         1:C_16:H5      3.31   3.75   
1:C_16:H1'         1:C_16:H5      3.33   6.05   
1:C_16:H3'         1:C_16:H5      3.42   4.77   

!dihedral 
1:G_1:C4'    1:G_1:C3'    1:G_1:O3'    1:C_2:P      100.0  360.0  
1:G_3:C4'    1:G_3:C3'    1:G_3:O3'    1:T_4:P      100.0  360.0  
1:T_4:P      1:T_4:O5'    1:T_4:C5'    1:T_4:C4'    120.0  240.0  
1:T_4:O5'    1:T_4:C5'    1:T_4:C4'    1:T_4:C3'      0.0  120.0  
1:T_4:C4'    1:T_4:C3'    1:T_4:O3'    1:C_5:P      100.0  240.0  
1:C_5:C4'    1:C_5:C3'    1:C_5:O3'    1:A_6:P      100.0  240.0 
1:A_6:P      1:A_6:O5'    1:A_6:C5'    1:A_6:C4'    120.0  240.0  
1:A_6:O5'    1:A_6:C5'    1:A_6:C4'    1:A_6:C3'     20.0  100.0  
1:A_6:C4'    1:A_6:C3'    1:A_6:O3'    1:G_7:P      100.0  240.0 
1:G_7:C4'    1:G_7:C3'    1:G_7:O3'    1:G_8:P      100.0  240.0 
1:G_8:P      1:G_8:O5'    1:G_8:C5'    1:G_8:C4'    120.0  240.0  
1:G_8:O5'    1:G_8:C5'    1:G_8:C4'    1:G_8:C3'      0.0  120.0  
1:C_9:O5'    1:C_9:C5'    1:C_9:C4'    1:C_9:C3'     20.0  100.0  
1:C_9:C4'    1:C_9:C3'    1:C_9:O3'    1:C_10:P     110.0  220.0  
1:C_9:C3'    1:C_9:O3'    1:C_10:P     1:C_10:O5'  -120.0  120.0  
1:C_9:O3'    1:C_10:P     1:C_10:O5'   1:C_10:C5'  -120.0  120.0  
1:C_10:C3'   1:C_10:O3'   1:U_11:P     1:U_11:O5'  -120.0  120.0  
1:C_10:O3'   1:U_11:P     1:U_11:O5'   1:U_11:C5'  -120.0  120.0  
1:C_10:C4'   1:C_10:C3'   1:C_10:O3'   1:U_11:P     100.0  240.0 
1:U_11:C3'   1:U_11:O3'   1:G_12:P     1:G_12:O5'  -120.0  120.0  
1:U_11:O3'   1:G_12:P     1:G_12:O5'   1:G_12:C5'  -120.0  120.0  
1:U_11:C4'   1:U_11:C3'   1:U_11:O3'   1:G_12:P     100.0  240.0 
1:G_12:C3'   1:G_12:O3'   1:A_13:P     1:A_13:O5'  -120.0  120.0  
1:G_12:O3'   1:A_13:P     1:A_13:O5'   1:A_13:C5'  -120.0  120.0  
1:G_12:P     1:G_12:O5'   1:G_12:C5'   1:G_12:C4'    90.0  270.0 
1:G_12:C4'   1:G_12:C3'   1:G_12:O3'   1:A_13:P     120.0  210.0 
1:A_13:C3'   1:A_13:O3'   1:C_14:P     1:C_14:O5'  -120.0  120.0  
1:A_13:O3'   1:C_14:P     1:C_14:O5'   1:C_14:C5'  -120.0  120.0  
1:A_13:C4'   1:A_13:C3'   1:A_13:O3'   1:C_14:P     100.0  240.0 
1:C_14:C3'   1:C_14:O3'   1:G_15:P     1:G_15:O5'  -120.0  120.0  
1:C_14:O3'   1:G_15:P     1:G_15:O5'   1:G_15:C5'  -120.0  120.0  
1:C_14:C4'   1:C_14:C3'   1:C_14:O3'   1:G_15:P     100.0  240.0 
1:C_14:P     1:C_14:O5'   1:C_14:C5'   1:C_14:C4'   130.0  230.0 
1:C_14:O5'   1:C_14:C5'   1:C_14:C4'   1:C_14:C3'    20.0  100.0 
1:G_15:C3'   1:G_15:O3'   1:C_16:P     1:C_16:O5'  -120.0  120.0 
1:G_15:O3'   1:C_16:P     1:C_16:O5'   1:C_16:C5'  -120.0  120.0  
1:G_15:C4'   1:G_15:C3'   1:G_15:O3'   1:C_16:P     100.0  240.0 
1:G_15:P     1:G_15:O5'   1:G_15:C5'   1:G_15:C4'   150.0  210.0 
1:G_15:O5'   1:G_15:C5'   1:G_15:C4'   1:G_15:C3'    20.0  100.0 
1:C_10:O4'   1:C_10:C1'   1:C_10:C2'   1:C_10:C3'   -33.3  -18.3 
1:C_10:C1'   1:C_10:C2'   1:C_10:C3'   1:C_10:C4'    29.8   44.8 
1:C_10:C2'   1:C_10:C3'   1:C_10:C4'   1:C_10:O4'   -43.7  -28.7 
1:C_10:C3'   1:C_10:C4'   1:C_10:O4'   1:C_10:C1'    13.2   28.3 
1:C_10:C4'   1:C_10:O4'   1:C_10:C1'   1:C_10:C2'    -4.2   10.8 
1:U_11:O4'   1:U_11:C1'   1:U_11:C2'   1:U_11:C3'   -33.3  -18.3 
1:U_11:C1'   1:U_11:C2'   1:U_11:C3'   1:U_11:C4'    29.8   44.8 
1:U_11:C2'   1:U_11:C3'   1:U_11:C4'   1:U_11:O4'   -43.7  -28.7 
1:U_11:C3'   1:U_11:C4'   1:U_11:O4'   1:U_11:C1'    13.2   28.3 
1:U_11:C4'   1:U_11:O4'   1:U_11:C1'   1:U_11:C2'    -4.2   10.8 
1:G_12:O4'   1:G_12:C1'   1:G_12:C2'   1:G_12:C3'   -33.3  -18.3 
1:G_12:C1'   1:G_12:C2'   1:G_12:C3'   1:G_12:C4'    29.8   44.8 
1:G_12:C2'   1:G_12:C3'   1:G_12:C4'   1:G_12:O4'   -43.7  -28.7 
1:G_12:C3'   1:G_12:C4'   1:G_12:O4'   1:G_12:C1'    13.2   28.3 
1:G_12:C4'   1:G_12:O4'   1:G_12:C1'   1:G_12:C2'    -4.2   10.8 
1:A_13:O4'   1:A_13:C1'   1:A_13:C2'   1:A_13:C3'   -33.3  -18.3 
1:A_13:C1'   1:A_13:C2'   1:A_13:C3'   1:A_13:C4'    29.8   44.8 
1:A_13:C2'   1:A_13:C3'   1:A_13:C4'   1:A_13:O4'   -43.7  -28.7 
1:A_13:C3'   1:A_13:C4'   1:A_13:O4'   1:A_13:C1'    13.2   28.3 
1:A_13:C4'   1:A_13:O4'   1:A_13:C1'   1:A_13:C2'    -4.2   10.8 
1:C_14:O4'   1:C_14:C1'   1:C_14:C2'   1:C_14:C3'   -33.3  -18.3 
1:C_14:C1'   1:C_14:C2'   1:C_14:C3'   1:C_14:C4'    29.8   44.8 
1:C_14:C2'   1:C_14:C3'   1:C_14:C4'   1:C_14:O4'   -43.7  -28.7 
1:C_14:C3'   1:C_14:C4'   1:C_14:O4'   1:C_14:C1'    13.2   28.3 
1:C_14:C4'   1:C_14:O4'   1:C_14:C1'   1:C_14:C2'    -4.2   10.8 
1:G_15:O4'   1:G_15:C1'   1:G_15:C2'   1:G_15:C3'   -33.3  -18.3 
1:G_15:C1'   1:G_15:C2'   1:G_15:C3'   1:G_15:C4'    29.8   44.8 
1:G_15:C2'   1:G_15:C3'   1:G_15:C4'   1:G_15:O4'   -43.7  -28.7 
1:G_15:C3'   1:G_15:C4'   1:G_15:O4'   1:G_15:C1'    13.2   28.3 
1:G_15:C4'   1:G_15:O4'   1:G_15:C1'   1:G_15:C2'    -4.2   10.8 
1:C_9:O4'    1:C_9:C1'    1:C_9:C2'    1:C_9:C3'    -33.3  -18.3 
1:C_9:C1'    1:C_9:C2'    1:C_9:C3'    1:C_9:C4'     29.8   44.8 
1:C_9:C2'    1:C_9:C3'    1:C_9:C4'    1:C_9:O4'    -43.7  -28.7 
1:C_9:C3'    1:C_9:C4'    1:C_9:O4'    1:C_9:C1'     13.2   28.3 
1:C_9:C4'    1:C_9:O4'    1:C_9:C1'    1:C_9:C2'     -4.2   10.8 

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1  -5.739   8.639   2.798
    2   2H5*    G   1          2H5*        G   1  -6.156  10.195   3.543
    3    H4*    G   1           H4*        G   1  -7.773  10.646   1.722
    4    H3*    G   1           H3*        G   1  -7.837   7.956   1.197
    5   1H2*    G   1          1H2*        G   1  -5.569   7.740   0.573
    6   2H2*    G   1          2H2*        G   1  -6.265   7.988  -1.042
    7    H1*    G   1           H1*        G   1  -5.695  10.269  -1.079
    8    H8     G   1           H8         G   1  -3.595   9.179   2.022
    9    H1     G   1           H1         G   1  -0.171   9.946  -3.353
   10   1H2     G   1          1H2         G   1  -1.556  10.405  -5.081
   11   2H2     G   1          2H2         G   1  -3.292  10.475  -4.876
   12    H5T    G   1           H5*        G   1  -8.088   9.428   4.098
   13   1HN4   SC   2          1H4         C   2  -1.209   5.885  -0.339
   14   2HN4   SC   2          2H4         C   2  -0.109   6.372  -1.608
   15    H5    SC   2           H5         C   2  -3.657   5.760  -0.672
   16    H6    SC   2           H6         C   2  -5.446   6.223  -2.218
   17    H1*   SC   2           H1*        C   2  -4.977   7.826  -5.561
   18   1H2*   SC   2          1H2*        C   2  -5.340   5.042  -5.015
   19   2H2*   SC   2          2H2*        C   2  -6.027   6.009  -6.347
   20    H3*   SC   2           H3*        C   2  -7.246   5.464  -3.608
   21    H4*   SC   2           H4*        C   2  -7.764   7.742  -5.545
   22   1H5*   SC   2          1H5*        C   2  -9.221   8.637  -4.022
   23   2H5*   SC   2          2H5*        C   2  -9.504   6.916  -3.682
   24    H1*   GS   3           H1*        G   3  -2.615   3.775  -7.927
   25   1H2*   GS   3          1H2*        G   3  -2.952   1.083  -7.076
   26   2H2*   GS   3          2H2*        G   3  -3.022   1.724  -8.738
   27    H3*   GS   3           H3*        G   3  -5.295   1.233  -6.788
   28    H4*   GS   3           H4*        G   3  -5.251   3.252  -9.060
   29   1H5*   GS   3          1H5*        G   3  -7.142   4.262  -7.970
   30   2H5*   GS   3          2H5*        G   3  -7.496   2.527  -8.126
   31    H8    GS   3           H8         G   3  -4.353   3.140  -4.531
   32    HN1   GS   3           H1         G   3   2.040   3.473  -4.168
   33   1HN2   GS   3          1H2         G   3   1.927   3.057  -7.654
   34   2HN2   GS   3          2H2         G   3   2.929   3.185  -6.222
   35   1H5*   TS   4          1H5*        T   4  -2.803  -0.151 -10.264
   36   2H5*   TS   4          2H5*        T   4  -2.862  -1.921 -10.387
   37    H4*   TS   4           H4*        T   4  -0.536  -1.040 -10.080
   38    H3*   TS   4           H3*        T   4  -1.652  -2.728  -7.809
   39   1H2*   TS   4          1H2*        T   4   0.532  -2.556  -6.817
   40   2H2*   TS   4          2H2*        T   4   1.255  -2.026  -8.357
   41    H1*   TS   4           H1*        T   4   0.951   0.087  -7.618
   42    HN3   TS   4           H3         T   4   0.758   0.689  -3.123
   43   1HM5   TS   4          1H5M        T   4  -3.789  -1.357  -3.576
   44   2HM5   TS   4          2H5M        T   4  -4.214  -0.353  -4.980
   45   3HM5   TS   4          3H5M        T   4  -3.945   0.406  -3.409
   46    H6    TS   4           H6         T   4  -2.377  -0.975  -6.340
   47   1HN4   SC   5          1H4         C   5  -1.665  -2.124  -1.648
   48   2HN4   SC   5          2H4         C   5  -0.426  -1.759  -0.471
   49    H5    SC   5           H5         C   5  -1.177  -3.226  -3.799
   50    H6    SC   5           H6         C   5   0.579  -4.037  -5.222
   51    H1*   SC   5           H1*        C   5   4.171  -3.339  -4.642
   52   1H2*   SC   5          1H2*        C   5   3.123  -5.791  -3.751
   53   2H2*   SC   5          2H2*        C   5   4.622  -5.555  -4.691
   54    H3*   SC   5           H3*        C   5   1.831  -6.155  -5.732
   55    H4*   SC   5           H4*        C   5   4.193  -4.923  -7.210
   56   1H5*   SC   5          1H5*        C   5   2.473  -4.134  -8.808
   57   2H5*   SC   5          2H5*        C   5   2.488  -5.906  -8.698
   58   1H5*   AS   6          1H5*        A   6   5.521  -7.625  -3.932
   59   2H5*   AS   6          2H5*        A   6   5.358  -9.349  -3.534
   60    H4*   AS   6           H4*        A   6   5.912  -7.906  -1.526
   61    H3*   AS   6           H3*        A   6   3.379  -9.526  -1.680
   62   1H2*   AS   6          1H2*        A   6   2.422  -8.484   0.035
   63   2H2*   AS   6          2H2*        A   6   3.926  -8.344   0.992
   64    H1*   AS   6           H1*        A   6   4.394  -6.282   0.252
   65    H8    AS   6           H8         A   6   1.527  -6.454  -2.332
   66    H2    AS   6           H2         A   6   1.836  -4.732   3.845
   67   1HN6   AS   6          1H6         A   6  -1.879  -4.132   0.186
   68   2HN6   AS   6          2H6         A   6  -1.994  -3.566   1.843
   69    H1*   GS   7           H1*        G   7   2.565  -8.085   5.342
   70   1H2*   GS   7          1H2*        G   7   1.605 -10.610   3.935
   71   2H2*   GS   7          2H2*        G   7   1.586 -10.250   5.677
   72    H3*   GS   7           H3*        G   7   3.622 -11.633   4.326
   73    H4*   GS   7           H4*        G   7   5.111  -9.157   4.574
   74   1H5*   GS   7          1H5*        G   7   5.632  -9.460   2.240
   75   2H5*   GS   7          2H5*        G   7   5.663 -11.048   3.030
   76    H8    GS   7           H8         G   7   1.258  -8.967   1.791
   77    HN1   GS   7           H1         G   7  -2.882  -5.545   5.293
   78   1HN2   GS   7          1H2         G   7  -0.575  -6.001   7.872
   79   2HN2   GS   7          2H2         G   7  -2.137  -5.372   7.393
   80    H1*   GS   8           H1*        G   8  -1.430  -8.450   9.012
   81   1H2*   GS   8          1H2*        G   8  -1.400 -11.426   8.448
   82   2H2*   GS   8          2H2*        G   8  -2.062 -10.563   9.864
   83    H3*   GS   8           H3*        G   8   0.538 -11.728   9.561
   84    H4*   GS   8           H4*        G   8   1.016  -8.785   9.905
   85   *HO3   GS   8           HO3*       G   8  -0.342 -11.410  11.567
   86   1H5*   GS   8          1H5*        G   8   2.876  -9.185   8.320
   87   2H5*   GS   8          2H5*        G   8   2.919 -10.330   9.681
   88    H8    GS   8           H8         G   8  -0.697 -10.493   5.786
   89    HN1   GS   8           H1         G   8  -6.242  -7.265   5.660
   90   1HN2   GS   8          1H2         G   8  -5.616  -6.698   9.058
   91   2HN2   GS   8          2H2         G   8  -6.723  -6.491   7.718
   92   1H5*    C   9          1H5*        C   9 -12.920  -1.623   4.297
   93   2H5*    C   9          2H5*        C   9 -12.237  -0.185   5.083
   94    H4*    C   9           H4*        C   9 -12.355  -1.970   6.714
   95    H3*    C   9           H3*        C   9  -9.513  -1.471   5.745
   96   1H2*    C   9           H2*        C   9  -8.829  -2.988   7.508
   97   2HO*    C   9           HO2*       C   9 -10.416  -3.804   8.942
   98    H1*    C   9           H1*        C   9 -10.775  -4.843   6.905
   99   1H4     C   9          1H4         C   9  -6.591  -5.961   1.943
  100   2H4     C   9          2H4         C   9  -5.976  -6.902   3.280
  101    H5     C   9           H5         C   9  -8.387  -4.302   2.192
  102    H6     C   9           H6         C   9  -9.978  -3.372   3.699
  103    H5T    C   9           H5*        C   9 -11.319  -0.574   3.036
  104   1H5*    C  10          1H5*        C  10  -9.079  -0.984  10.002
  105   2H5*    C  10          2H5*        C  10  -8.101   0.473  10.298
  106    H4*    C  10           H4*        C  10  -6.986  -1.496  11.242
  107    H3*    C  10           H3*        C  10  -5.625  -0.433   8.727
  108   1H2*    C  10           H2*        C  10  -3.826  -1.935   9.309
  109   2HO*    C  10           HO2*       C  10  -3.989  -3.142  11.274
  110    H1*    C  10           H1*        C  10  -5.573  -4.022   9.857
  111   1H4     C  10          1H4         C  10  -5.126  -3.644   3.238
  112   2H4     C  10          2H4         C  10  -3.867  -4.748   3.726
  113    H5     C  10           H5         C  10  -6.469  -2.355   4.825
  114    H6     C  10           H6         C  10  -6.883  -1.941   7.135
  115   1H5*    U  11          1H5*        U  11  -2.486  -0.613  11.561
  116   2H5*    U  11          2H5*        U  11  -1.465   0.827  11.391
  117    H4*    U  11           H4*        U  11  -0.185  -1.255  11.084
  118    H3*    U  11           H3*        U  11  -0.501   0.385   8.536
  119   1H2*    U  11           H2*        U  11   1.262  -1.070   7.713
  120   2HO*    U  11           HO2*       U  11   2.240  -2.565   9.117
  121    H1*    U  11           H1*        U  11   0.035  -3.330   8.755
  122    H3     U  11           H3         U  11  -0.304  -3.526   4.180
  123    H5     U  11           H5         U  11  -3.272  -0.781   5.328
  124    H6     U  11           H6         U  11  -2.419  -0.864   7.567
  125   1H5*    G  12          1H5*        G  12   3.758   0.011   9.526
  126   2H5*    G  12          2H5*        G  12   4.677   1.383   8.878
  127    H4*    G  12           H4*        G  12   5.410  -0.877   8.060
  128    H3*    G  12           H3*        G  12   4.379   1.056   5.950
  129   1H2*    G  12           H2*        G  12   5.313  -0.608   4.373
  130   2HO*    G  12           HO2*       G  12   6.274  -2.510   5.347
  131    H1*    G  12           H1*        G  12   4.082  -2.684   5.654
  132    H8     G  12           H8         G  12   1.618   0.181   5.988
  133    H1     G  12           H1         G  12   1.811  -2.252   0.061
  134   1H2     G  12          1H2         G  12   4.920  -3.530   1.042
  135   2H2     G  12          2H2         G  12   3.784  -3.291  -0.269
  136   1H5*    A  13          1H5*        A  13   8.143  -0.416   4.564
  137   2H5*    A  13          2H5*        A  13   9.115   0.919   3.924
  138    H4*    A  13           H4*        A  13   8.805  -0.883   2.259
  139    H3*    A  13           H3*        A  13   7.428   1.756   1.620
  140   1H2*    A  13           H2*        A  13   7.135   0.806  -0.605
  141   2HO*    A  13           HO2*       A  13   8.036  -1.240  -1.059
  142    H1*    A  13           H1*        A  13   6.257  -1.596   0.393
  143    H8     A  13           H8         A  13   4.744   0.869   2.790
  144   1H6     A  13          1H6         A  13   0.672   1.672   0.321
  145   2H6     A  13          2H6         A  13   0.197   1.474  -1.351
  146    H2     A  13           H2         A  13   3.759  -0.292  -3.445
  147   1H5*    C  14          1H5*        C  14   9.980   1.043  -1.694
  148   2H5*    C  14          2H5*        C  14  10.799   2.537  -2.199
  149    H4*    C  14           H4*        C  14   9.490   1.589  -4.041
  150    H3*    C  14           H3*        C  14   8.303   4.158  -2.913
  151   1H2*    C  14           H2*        C  14   6.854   4.068  -4.869
  152   2HO*    C  14           HO2*       C  14   7.174   2.346  -6.380
  153    H1*    C  14           H1*        C  14   6.263   1.414  -4.500
  154   1H4     C  14          1H4         C  14   2.739   4.406   0.257
  155   2H4     C  14          2H4         C  14   1.705   4.374  -1.159
  156    H5     C  14           H5         C  14   5.119   3.778   0.172
  157    H6     C  14           H6         C  14   6.843   2.922  -1.219
  158   1H5*    G  15          1H5*        G  15   9.016   4.661  -7.246
  159   2H5*    G  15          2H5*        G  15   9.386   6.361  -7.599
  160    H4*    G  15           H4*        G  15   7.375   5.488  -8.806
  161    H3*    G  15           H3*        G  15   6.874   7.715  -6.795
  162   1H2*    G  15           H2*        G  15   4.620   7.769  -7.801
  163   2HO*    G  15           HO2*       G  15   4.187   6.357  -9.545
  164    H1*    G  15           H1*        G  15   4.342   5.059  -7.649
  165    H8     G  15           H8         G  15   6.334   6.205  -4.563
  166    H1     G  15           H1         G  15  -0.028   6.810  -4.015
  167   1H2     G  15          1H2         G  15   0.010   6.631  -7.520
  168   2H2     G  15          2H2         G  15  -0.951   6.856  -6.077
  169   1H5*    C  16          1H5*        C  16   5.054   9.169 -10.451
  170   2H5*    C  16          2H5*        C  16   5.499  10.878 -10.641
  171    H4*    C  16           H4*        C  16   3.090  10.693 -10.606
  172    H3*    C  16           H3*        C  16   4.148  11.845  -7.975
  173   1H2*    C  16           H2*        C  16   1.813  12.366  -7.536
  174   2HO*    C  16           HO2*       C  16   0.819  12.920  -9.338
  175    H1*    C  16           H1*        C  16   0.975   9.843  -8.319
  176   1H4     C  16          1H4         C  16   3.847   9.193  -2.331
  177   2H4     C  16          2H4         C  16   2.168   9.551  -2.001
  178    H5     C  16           H5         C  16   4.821   9.324  -4.570
  179    H6     C  16           H6         C  16   4.349   9.684  -6.872
  180    H3T    C  16           HO3*       C  16   2.974  13.125 -10.211
   
  No H/Q in entry =         180