<PRE>
*HEADER    DNA                                     29-SEP-03   1R2L              
*TITLE     A PARALLEL STRANDED DNA DUPLEX WITH AN A-G MISMATCH BASE-             
*TITLE    2 PAIR                                                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(P*(CH)P*(CH)P*AP*TP*AP*AP*TP*TP*TP*AP*(CH)            
*COMPND   3 P*(CH))-3';                                                          
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 OTHER_DETAILS: PS-DNA;                                               
*COMPND   7 MOL_ID: 2;                                                           
*COMPND   8 MOLECULE: 5'-D(P*CP*CP*TP*AP*TP*GP*AP*AP*AP*TP*CP*C)-3';             
*COMPND   9 CHAIN: B;                                                            
*COMPND  10 ENGINEERED: YES;                                                     
*COMPND  11 OTHER_DETAILS: PS-DNA                                                
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE DNA DUPLEX WAS SYNTHESIZED WITH AN                
*SOURCE   4 APPLIED BIOSYSTEMS MODEL 380B DNA SYNTHESIZER USING SOLID            
*SOURCE   5 STATE PHOSPHORAMIDATE CHEMISTRY.;                                    
*SOURCE   6 MOL_ID: 2;                                                           
*SOURCE   7 SYNTHETIC: YES                                                       
*KEYWDS    PS-DNA, A:G MISMATCH, PARALLEL DNA DUPLEX                             
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    R.P.VENKITAKRISHNAN, S.R.BHAUMIK, K.V.R.CHARY, G.GOVIL,               
*AUTHOR   2 K.LIU, F.B.HOWARD, T.H.MILES                                         
*REVDAT   1   12-OCT-04 1R2L    0                                                

!BIOSYM restraint 1
!NOE distances    
#distance  
1:C_2:H2'2 1:C_2:H6 2.54 3.24 30.0 30.0 1000.0
1:T_4:H2'1 1:T_4:H6 2.78 3.80 30.0 30.0 1000.0
1:T_7:H2'2 1:T_7:H6 2.1 2.69 30.0 30.0 1000.0
1:T_8:H2'2 1:T_8:H6 2.21 2.82 30.0 30.0 1000.0
1:C_1B:H2'2 1:C_1B:H6 2.69 3.24 30.0 30.0 1000.0
1:C_2B:H2'2 1:C_2B:H6  2.55 3.25 30.0 30.0 1000.0
1:T_9:H2'1 1:T_9:H6 2.55 4.0 30.0 30.0 1000.0
1:T_8:H2'1 1:T_8:H6 3.1 3.6 30.0 30.0 1000.0
1:T_7:H2'1 1:T_7:H6 2.95 3.75 30.0 30.0 1000.0
1:T_10B:H2'1 1:T_10B:H6 2.75 3.5 30.0 30.0 1000.0
1:T_5B:H2'1 1:T_5B:H6 2.69 3.43 30.0 30.0 1000.0
1:T_10B:H2'2 1:T_10B:H6 2.11 2.69 30.0 30.0 1000.0
1:G_6B:H2'1 1:G_6B:H8 3.08 3.95 30.0 30.0 1000.0
!1:G_6B:H2'2 1:G_6B:H8 2.56 3.26 30.0 30.0 1000.0
1:A_7B:H2'2 1:A_7B:H8 2.34 3.0 30.0 30.0 1000.0
1:A_5:H2'1 1:A_5:H8 2.9 3.7 30.0 30.0 1000.0
1:A_8B:H2'1 1:A_8B:H8 2.82 3.6 30.0 30.0 1000.0
1:A_9B:H2'2 1:A_9B:H8 2.85 2.91 30.0 30.0 1000.0
1:A_8B:H2'2 1:A_8B:H8 2.35 3.0 30.0 30.0 1000.0
1:A_6:H2'2 1:A_6:H8 3.00 4.16 30.0 30.0 1000.0
1:A_5:H2'2 1:A_5:H8 2.33 3.0 30.0 30.0 1000.0
1:C_1B:H2'1 1:C_1B:H6 3.67 4.68 30.0 30.0 1000.0
1:T_5B:H5M1 1:T_5B:H6 2.35 3.0 30.0 30.0 1000.0
1:T_10B:H5M1 1:T_10B:H6 2.4 3.06 30.0 30.0 1000.0
1:T_7:H5M1 1:T_7:H6 2.45 3.15 30.0 30.0 1000.0
1:T_5B:H5M1 1:T_5B:H2'2 2.07 2.65 30.0 30.0 1000.0
1:T_8:H5M1 1:T_8:H6 2.5 3.18 30.0 30.0 1000.0
1:T_8:H2'1 1:T_9:H6 2.83 4.04 30.0 30.0 1000.0
1:A_9B:H2'2 1:T_10B:H6 2.98 4.2 30.0 30.0 1000.0
1:A_9B:H2'1 1:T_10B:H6 2.75 3.5 30.0 30.0 1000.0
1:A_4B:H2'1 1:T_5B:H6 2.48 3.16 30.0 30.0 1000.0
1:G_6B:H2'1 1:A_7B:H8 2.4 3.1 30.0 30.0 1000.0
1:T_5B:H5M1 1:A_4B:H8 3.2 4.06 30.0 30.0 1000.0
1:T_10B:H5M1 1:A_9B:H8 3.15 4.0 30.0 30.0 1000.0
1:T_7:H5M1 1:A_6:H8 3.5 4.45 30.0 30.0 1000.0
1:T_4:H2'1 1:A_5:H8 3.3 4.2 30.0 30.0 1000.0
1:T_3B:H2'1 1:A_4B:H8 4.0 5.0 30.0 30.0 1000.0
1:T_9:H2'1 1:A_10:H8 4.15 5.0 30.0 30.0 1000.0
1:A_7B:H2'2 1:A_8B:H8 3.4 4.3 30.0 30.0 1000.0
1:A_7B:H2'1 1:A_8B:H8 3.85 4.9 30.0 30.0 1000.0
1:G_6B:H1' 1:A_7B:H8 3.1 3.95 30.0 30.0 1000.0
1:T_4:H1' 1:T_4:H6 3.0 3.8 30.0 30.0 1000.0
1:T_5B:H1' 1:T_5B:H6 3.1 4.0 30.0 30.0 1000.0
1:T_3B:H1' 1:T_3B:H6 3.0 3.8 30.0 30.0 1000.0
1:T_9:H1' 1:T_9:H6 3.1 3.94 30.0 30.0 1000.0
1:T_7:H1' 1:T_7:H6 3.05 3.9 30.0 30.0 1000.0
1:T_10B:H1' 1:T_10B:H6 3.2 4.05 30.0 30.0 1000.0
1:T_8:H1' 1:T_8:H6 3.1 3.9 30.0 30.0 1000.0
1:A_8B:H1' 1:A_8B:H8 3.1 4.0 30.0 30.0 1000.0
!1:G_6B:H1' 1:G_6B:H8 3.6 4.6 30.0 30.0 1000.0
1:A_7B:H1' 1:A_7B:H8 3.35 4.3 30.0 30.0 1000.0
1:A_7B:H1' 1:A_8B:H8 3.85 4.9 30.0 30.0 1000.0
1:A_8B:H1' 1:A_9B:H8 3.3 4.2 30.0 30.0 1000.0
1:A_3:H1' 1:A_3:H8 4.0 5.0 30.0 30.0 1000.0
1:A_4B:H1' 1:A_4B:H8 3.6 4.55 30.0 30.0 1000.0
1:A_10:H1' 1:A_10:H8 3.6 4.6 30.0 30.0 1000.0
1:A_3:H1' 1:T_4:H6 3.9 5.0 30.0 30.0 1000.0
1:A_4B:H1' 1:T_5B:H6 3.5 4.4 30.0 30.0 1000.0
1:A_6:H1' 1:T_7:H6 3.7 4.7 30.0 30.0 1000.0
1:A_9B:H1' 1:T_10B:H6 3.35 4.25 30.0 30.0 1000.0
1:T_3B:H1' 1:A_4B:H8 4.2 4.8 30.0 30.0 1000.0
1:T_9:H1' 1:A_10:H8 4.2 4.8 30.0 30.0 1000.0
1:A_5:H1' 1:A_6:H8 4.2 4.8 30.0 30.0 1000.0
1:T_5B:H1' 1:G_6B:H8 4.2 5.0 30.0 30.0 1000.0
1:T_7:H1' 1:T_8:H6 4.2 4.8 30.0 30.0 1000.0
1:T_4:H5M1 1:T_4:H1' 2.9 3.7 30.0 30.0 1000.0
1:T_4:H2'2 1:T_4:H1' 2.35 3.0 30.0 30.0 1000.0
1:T_3B:H2'1 1:T_3B:H1' 2.05 2.6 30.0 30.0 1000.0
1:T_9:H2'1 1:T_9:H1' 2.35 3.0 30.0 30.0 1000.0
!1:G_6B:H2'1 1:G_6B:H8 2.25 2.9 30.0 30.0 1000.0
!1:G_6B:H2'2 1:G_6B:H8 2.6 3.35 30.0 30.0 1000.0
1:T_4:H2'1 1:T_4:H1' 2.65 3.4 30.0 30.0 1000.0
1:A_7B:H2'1 1:A_7B:H1' 2.25 2.9 30.0 30.0 1000.0
1:A_9B:H2'2 1:A_9B:H1' 2.6 3.3 30.0 30.0 1000.0
1:A_5:H2'1 1:A_5:H1' 2.25 2.9 30.0 30.0 1000.0
1:A_8B:H2'2 1:A_8B:H1' 2.6 3.3 30.0 30.0 1000.0
1:A_9B:H2'1 1:A_9B:H1' 2.2 2.8 30.0 30.0 1000.0
1:A_8B:H2'1 1:A_8B:H1' 2.2 2.8 30.0 30.0 1000.0
1:A_6:H2'1 1:A_6:H1' 2.15 2.7 30.0 30.0 1000.0
1:A_7B:H2'2 1:A_7B:H1' 2.65 3.4 30.0 30.0 1000.0
1:A_5:H2'2 1:A_5:H1' 2.65 3.35 30.0 30.0 1000.0
1:T_3B:H2'2 1:T_3B:H1' 2.95 3.75 30.0 30.0 1000.0
1:T_5B:H2'2 1:T_5B:H1' 2.65 3.4 30.0 30.0 1000.0
1:T_9:H2'2 1:T_9:H1' 2.85 3.6 30.0 30.0 1000.0
1:T_7:H2'2 1:T_7:H1' 2.7 3.4 30.0 30.0 1000.0
1:T_3B:H4' 1:T_3B:H1' 2.15 2.7 30.0 30.0 1000.0
1:T_4:H3' 1:T_4:H1' 2.6 3.6 30.0 30.0 1000.0
1:A_5:H4' 1:A_5:H1' 2.2 2.8 30.0 30.0 1000.0
1:A_8B:H4' 1:A_8B:H1' 2.27 2.9 30.0 30.0 1000.0
1:G_6B:H3' 1:G_6B:H1' 2.65 3.6 30.0 30.0 1000.0
1:T_9:H4' 1:T_9:H1' 2.45 3.1 30.0 30.0 1000.0
1:T_3B:H3' 1:T_3B:H1' 2.75 3.5 30.0 30.0 1000.0
1:T_9:H3' 1:T_9:H1' 3.0 3.8 30.0 30.0 1000.0
1:A_10:H4' 1:A_10:H1' 2.9 3.7 30.0 30.0 1000.0
1:A_8B:H3' 1:A_8B:H1' 2.5 3.6 30.0 30.0 1000.0
1:T_4:H4' 1:T_4:H1' 2.9 3.7 30.0 30.0 1000.0
1:A_5:H3' 1:A_5:H1' 3.25 4.1 30.0 30.0 1000.0
1:A_10:H3' 1:A_10:H1' 3.35 4.3 30.0 30.0 1000.0
1:A_7B:H3' 1:A_7B:H1' 2.85 3.65 30.0 30.0 1000.0
1:G_6B:H4' 1:G_6B:H1' 3.2 4.05 30.0 30.0 1000.0
1:A_7B:H4' 1:A_7B:H1' 3.05 3.9 30.0 30.0 1000.0
!
!hydrogen bond
#distance
1:A_6:C1' 1:G_6B:C1' 12.3 13.2 50.00 50.00 1000.00
1:C_1:O2 1:C_1B:H42 1.92 2.20 50.00 50.00 1000.00
1:C_1:H42 1:C_1B:O2 1.92 2.20 50.00 50.00 1000.00
1:C_2:O2 1:C_2B:H42 1.92 2.20 50.00 50.00 1000.00
1:C_2:H42 1:C_2B:O2 1.92 2.20 50.00 50.00 1000.00
1:A_3:H61 1:T_3B:O2 1.92 2.20 50.00 50.00 1000.00
1:A_3:N1 1:T_3B:H3 1.92 2.20 50.00 50.00 1000.00
1:T_4:O2 1:A_4B:H61 1.92 2.20 50.00 50.00 1000.00
1:T_4:H3 1:A_4B:N1 1.92 2.20 50.00 50.00 1000.00
1:A_5:H61 1:T_5B:O2 1.92 2.20 50.00 50.00 1000.00
1:A_5:N1 1:T_5B:H3 1.92 2.20 50.00 50.00 1000.00
1:A_6:H61       1:G_6B:O6       1.92    2.20    50.00 50.00 1000.00
1:A_6:N1        1:G_6B:H1       1.92    2.22    50.00 50.00 1000.00
1:T_7:O2 1:A_7B:H61 1.92 2.20 50.00 50.00 1000.00
1:T_7:H3 1:A_7B:N1 1.92 2.20 50.00 50.00 1000.00
1:T_8:O2 1:A_8B:H61 1.92 2.20 50.00 50.00 1000.00
1:T_8:H3 1:A_8B:N1 1.92 2.20 50.00 50.00 1000.00
1:T_9:O2 1:A_9B:H61 1.92 2.20 50.00 50.00 1000.00
1:T_9:H3 1:A_9B:N1 1.92 2.20 50.00 50.00 1000.00
1:A_10:H61 1:T_10B:O2 1.92 2.20 50.00 50.00 1000.00
1:A_10:N1 1:T_10B:H3 1.92 2.20 50.00 50.00 1000.00
1:C_11B:O2 1:C_11:H42 1.92 2.20 50.00 50.00 1000.00
1:C_11B:H42 1:C_11:O2 1.92 2.20 50.00 50.00 1000.00
1:C_12B:O2 1:C_12:H42 1.92 2.20 50.00 50.00 1000.00
1:C_12B:H42 1:C_12:O2 1.92 2.20 50.00 50.00 1000.00
!
1:C_1:H3        1:C_1B:N3       1.92    2.20    50.00   50.00   1000.00
1:C_2:H3        1:C_2B:N3       1.92    2.20    50.00   50.00   1000.00
1:C_11:H3       1:C_11B:N3      1.92    2.20    50.00   50.00   1000.00
1:C_12:H3       1:C_12B:N3      1.92    2.20    50.00   50.00   1000.00
!
!AH2-TNH3 constraint
1:T_3B:H3      1:A_3:H2        3.3     4.0     50.00  50.00  1000.00
1:T_3B:H3       1:A_4B:H2       3.4     4.4     50.00  50.00  1000.00
1:T_4:H3        1:A_5:H2        3.4     4.4     50.00  50.00  1000.00
1:T_4:H3        1:A_3:H2        3.4     4.4     50.00  50.00  1000.00
1:T_4:H3        1:A_4B:H2       3.3     4.0     50.00  50.00  1000.00
1:T_5B:H3       1:A_4B:H2       3.4     4.4     50.00  50.00  1000.00
1:T_5B:H3       1:A_5:H2        3.3     4.0     50.00  50.00  1000.00
1:G_6B:H1       1:A_6:H2        3.3     4.0     50.00  50.00  1000.00
1:T_7:H3        1:A_7B:H2       3.3     4.0     50.00  50.00  1000.00
1:T_8:H3        1:A_8B:H2       3.3     4.0     50.00  50.00  1000.00
1:T_8:H3        1:A_7B:H2       3.4     4.4     50.00  50.00  1000.00
1:T_9:H3        1:A_8B:H2       3.4     4.4     50.00  50.00  1000.00
1:T_9:H3        1:A_9B:H2       3.3     4.0     50.00  50.00  1000.00
1:T_9:H3        1:A_10:H2       3.4     4.4     50.00  50.00  1000.00
!1:T_10B:H3      1:A_10:H2       3.3     4.0     50.00  50.00  1000.00
1:T_10B:H3      1:A_9B:H2       3.4     4.4     50.00  50.00  1000.00
!
!Heavy Atom hydrogen bonding
1:C_1:O2 1:C_1B:N4 2.93 3.10 50.00 50.00 1000.00
1:C_1:N4 1:C_1B:O2 2.93 3.10 50.00 50.00 1000.00
1:C_2:O2 1:C_2B:N4 2.93 3.10 50.00 50.00 1000.00
1:C_2:N4 1:C_2B:O2 2.93 3.10 50.00 50.00 1000.00
1:A_3:N6 1:T_3B:O2 2.93 3.10 50.00 50.00 1000.00
1:A_3:N1 1:T_3B:N3 2.93 3.10 50.00 50.00 1000.00
1:T_4:O2 1:A_4B:N6 2.93 3.10 50.00 50.00 1000.00
1:T_4:N3 1:A_4B:N1 2.93 3.10 50.00 50.00 1000.00
1:A_5:N6 1:T_5B:O2 2.93 3.10 50.00 50.00 1000.00
1:A_5:N1 1:T_5B:N3 2.93 3.10 50.00 50.00 1000.00
1:A_6:N6        1:G_6B:O6       2.93    3.10    50.00 50.00 1000.00
1:A_6:N1        1:G_6B:N1       2.93    3.10    50.00 50.00 1000.00
1:T_7:O2 1:A_7B:N6 2.93 3.10 50.00 50.00 1000.00
1:T_7:N3 1:A_7B:N1 2.93 3.10 50.00 50.00 1000.00
1:T_8:O2 1:A_8B:N6 2.93 3.10 50.00 50.00 1000.00
1:T_8:N3 1:A_8B:N1 2.93 3.10 50.00 50.00 1000.00
1:T_9:O2 1:A_9B:N6 2.93 3.10 50.00 50.00 1000.00
1:T_9:N3 1:A_9B:N1 2.93 3.10 50.00 50.00 1000.00
1:A_10:N6 1:T_10B:O2 2.93 3.10 50.00 50.00 1000.00
1:A_10:N1 1:T_10B:N3 2.93 3.10 50.00 50.00 1000.00
1:C_11B:O2 1:C_11:N4 2.93 3.10 50.00 50.00 1000.00
1:C_11B:N4 1:C_11:O2 2.93 3.10 50.00 50.00 1000.00
1:C_12B:O2 1:C_12:N4 2.93 3.10 50.00 50.00 1000.00
1:C_12B:N4 1:C_12:O2 2.73 3.10 50.00 50.00 1000.00
1:C_1B:N3 1:C_1:N3 2.93 3.10 50.00 50.00 1000.00
1:C_2B:N3 1:C_2:N3 2.93 3.10 50.00 50.00 1000.00
1:C_11B:N3 1:C_11:N3 2.93 3.10 50.00 50.00 1000.00
1:C_12B:N3 1:C_12:N3 2.93 3.10 50.00 50.00 1000.00
!
#NMR_dihedral
!alpa...........
!1:C_1B:O3'     1:C_1B:P        1:C_1B:O5'      1:C_1B:C5'      260     310     20      20      1000
1:C_1B:O3'      1:C_2B:P        1:C_2B:O5'      1:C_2B:C5'      260     310     20      20      1000
1:C_2B:O3'      1:T_3B:P        1:T_3B:O5'      1:T_3B:C5'      260     310     20      20      1000
1:T_3B:O3'      1:A_4B:P        1:A_4B:O5'      1:A_4B:C5'      260     310     20      20      1000
!
1:A_4B:O3'      1:T_5B:P        1:T_5B:O5'      1:T_5B:C5'      245     325     20      20      1000
1:T_5B:O3'      1:G_6B:P        1:G_6B:O5'      1:G_6B:C5'      245     325     20      20      1000
1:G_6B:O3'      1:A_7B:P        1:A_7B:O5'      1:A_7B:C5'      245     325     20      20      1000
!
1:A_7B:O3'      1:A_8B:P        1:A_8B:O5'      1:A_8B:C5'      260     310     20      20      1000
1:A_8B:O3'      1:A_9B:P        1:A_9B:O5'      1:A_9B:C5'      260     310     20      20      1000
1:A_9B:O3'      1:T_10B:P       1:T_10B:O5'     1:T_10B:C5'     260     310     20      20      1000
1:T_10B:O3'     1:C_11B:P       1:C_11B:O5'     1:C_11B:C5'     260     310     20      20      1000
1:C_11B:O3'     1:C_12B:P       1:C_12B:O5'     1:C_12B:C5'     260     310     20      20      1000
!                                                               
!1:C_1:O3'      1:C_1:P         1:C_1:O5'       1:C_1:C5'       260     310     20      20      1000
1:C_1:O3'       1:C_2:P         1:C_2:O5'       1:C_2:C5'       260     310     20      20      1000
1:C_2:O3'       1:A_3:P         1:A_3:O5'       1:A_3:C5'       260     310     20      20      1000
1:A_3:O3'       1:T_4:P         1:T_4:O5'       1:T_4:C5'       260     310     20      20      1000
!
1:T_4:O3'       1:A_5:P         1:A_5:O5'       1:A_5:C5'       245     325     20      20      1000
1:A_5:O3'       1:A_6:P         1:A_6:O5'       1:A_6:C5'       245     325     20      20      1000
1:A_6:O3'       1:T_7:P         1:T_7:O5'       1:T_7:C5'       245     325     20      20      1000
!
1:T_7:O3'       1:T_8:P         1:T_8:O5'       1:T_8:C5'       260     310     20      20      1000
1:T_8:O3'       1:T_9:P         1:T_9:O5'       1:T_9:C5'       260     310     20      20      1000
1:T_9:O3'       1:A_10:P        1:A_10:O5'      1:A_10:C5'      260     310     20      20      1000
1:A_10:O3'      1:C_11:P        1:C_11:O5'      1:C_11:C5'      260     310     20      20      1000
1:C_11:O3'      1:C_12:P        1:C_12:O5'      1:C_12:C5'      260     310     20      20      1000
!beta...........
1:C_1B:P        1:C_1B:O5'      1:C_1B:C5'      1:C_1B:C4'      150     210     20      20      1000
1:C_2B:P        1:C_2B:O5'      1:C_2B:C5'      1:C_2B:C4'      150     210     20      20      1000
1:T_3B:P        1:T_3B:O5'      1:T_3B:C5'      1:T_3B:C4'      150     210     20      20      1000
1:A_4B:P        1:A_4B:O5'      1:A_4B:C5'      1:A_4B:C4'      150     210     20      20      1000
!
1:T_5B:P        1:T_5B:O5'      1:T_5B:C5'      1:T_5B:C4'      135     225     20      20      1000
1:G_6B:P        1:G_6B:O5'      1:G_6B:C5'      1:G_6B:C4'      135     225     20      20      1000
1:A_7B:P        1:A_7B:O5'      1:A_7B:C5'      1:A_7B:C4'      135     225     20      20      1000
!
1:A_8B:P        1:A_8B:O5'      1:A_8B:C5'      1:A_8B:C4'      150     210     20      20      1000
1:A_9B:P        1:A_9B:O5'      1:A_9B:C5'      1:A_9B:C4'      150     210     20      20      1000
1:T_10B:P       1:T_10B:O5'     1:T_10B:C5'     1:T_10B:C4'     150     210     20      20      1000
1:C_11B:P       1:C_11B:O5'     1:C_11B:C5'     1:C_11B:C4'     150     210     20      20      1000
1:C_12B:P       1:C_12B:O5'     1:C_12B:C5'     1:C_12B:C4'     150     210     20      20      1000
!                                                               
1:C_1:P         1:C_1:O5'       1:C_1:C5'       1:C_1:C4'       150     210     20      20      1000
1:C_2:P         1:C_2:O5'       1:C_2:C5'       1:C_2:C4'       150     210     20      20      1000
1:A_3:P         1:A_3:O5'       1:A_3:C5'       1:A_3:C4'       150     210     20      20      1000
1:T_4:P         1:T_4:O5'       1:T_4:C5'       1:T_4:C4'       150     210     20      20      1000
!
1:A_5:P         1:A_5:O5'       1:A_5:C5'       1:A_5:C4'       135     225     20      20      1000
1:A_6:P         1:A_6:O5'       1:A_6:C5'       1:A_6:C4'       135     225     20      20      1000
1:T_7:P         1:T_7:O5'       1:T_7:C5'       1:T_7:C4'       135     225     20      20      1000
!
1:T_8:P         1:T_8:O5'       1:T_8:C5'       1:T_8:C4'       150     210     20      20      1000
1:T_9:P         1:T_9:O5'       1:T_9:C5'       1:T_9:C4'       150     210     20      20      1000
1:A_10:P        1:A_10:O5'      1:A_10:C5'      1:A_10:C4'      150     210     20      20      1000
1:C_11:P        1:C_11:O5'      1:C_11:C5'      1:C_11:C4'      150     210     20      20      1000
1:C_12:P        1:C_12:O5'      1:C_12:C5'      1:C_12:C4'      150     210     20      20      1000
!gama..............
1:C_1B:O5'      1:C_1B:C5'      1:C_1B:C4'      1:C_1B:C3'      30      90      20      20      1000
1:C_2B:O5'      1:C_2B:C5'      1:C_2B:C4'      1:C_2B:C3'      30      90      20      20      1000
1:T_3B:O5'      1:T_3B:C5'      1:T_3B:C4'      1:T_3B:C3'      30      90      20      20      1000
1:A_4B:O5'      1:A_4B:C5'      1:A_4B:C4'      1:A_4B:C3'      30      90      20      20      1000
!
1:T_5B:O5'      1:T_5B:C5'      1:T_5B:C4'      1:T_5B:C3'      15      105     20      20      1000
1:G_6B:O5'      1:G_6B:C5'      1:G_6B:C4'      1:G_6B:C3'      15      105     20      20      1000
1:A_7B:O5'      1:A_7B:C5'      1:A_7B:C4'      1:A_7B:C3'      15      105     20      20      1000
!
1:A_8B:O5'      1:A_8B:C5'      1:A_8B:C4'      1:A_8B:C3'      30      90      20      20      1000
1:A_9B:O5'      1:A_9B:C5'      1:A_9B:C4'      1:A_9B:C3'      30      90      20      20      1000
1:T_10B:O5'     1:T_10B:C5'     1:T_10B:C4'     1:T_10B:C3'     30      90      20      20      1000
1:C_11B:O5'     1:C_11B:C5'     1:C_11B:C4'     1:C_11B:C3'     30      90      20      20      1000
1:C_12B:O5'     1:C_12B:C5'     1:C_12B:C4'     1:C_12B:C3'     30      90      20      20      1000
!                                                               
1:C_1:O5'       1:C_1:C5'       1:C_1:C4'       1:C_1:C3'       30      90      20      20      1000
1:C_2:O5'       1:C_2:C5'       1:C_2:C4'       1:C_2:C3'       30      90      20      20      1000
1:A_3:O5'       1:A_3:C5'       1:A_3:C4'       1:A_3:C3'       30      90      20      20      1000
1:T_4:O5'       1:T_4:C5'       1:T_4:C4'       1:T_4:C3'       30      90      20      20      1000
!
1:A_5:O5'       1:A_5:C5'       1:A_5:C4'       1:A_5:C3'       15      105     20      20      1000
1:A_6:O5'       1:A_6:C5'       1:A_6:C4'       1:A_6:C3'       15      105     20      20      1000
1:T_7:O5'       1:T_7:C5'       1:T_7:C4'       1:T_7:C3'       15      105     20      20      1000
!
1:T_8:O5'       1:T_8:C5'       1:T_8:C4'       1:T_8:C3'       30      90      20      20      1000
1:T_9:O5'       1:T_9:C5'       1:T_9:C4'       1:T_9:C3'       30      90      20      20      1000
1:A_10:O5'      1:A_10:C5'      1:A_10:C4'      1:A_10:C3'      30      90      20      20      1000
1:C_11:O5'      1:C_11:C5'      1:C_11:C4'      1:C_11:C3'      30      90      20      20      1000
1:C_12:O5'      1:C_12:C5'      1:C_12:C4'      1:C_12:C3'      30      90      20      20      1000
!delta.............
1:C_1B:C5'      1:C_1B:C4'      1:C_1B:C3'      1:C_1B:O3'      130     160     20      20      1000
1:C_2B:C5'      1:C_2B:C4'      1:C_2B:C3'      1:C_2B:O3'      130     160     20      20      1000
1:T_3B:C5'      1:T_3B:C4'      1:T_3B:C3'      1:T_3B:O3'      130     160     20      20      1000
1:A_4B:C5'      1:A_4B:C4'      1:A_4B:C3'      1:A_4B:O3'      130     160     20      20      1000
!
1:T_5B:C5'      1:T_5B:C4'      1:T_5B:C3'      1:T_5B:O3'      115     175     20      20      1000
1:G_6B:C5'      1:G_6B:C4'      1:G_6B:C3'      1:G_6B:O3'      115     175     20      20      1000
1:A_7B:C5'      1:A_7B:C4'      1:A_7B:C3'      1:A_7B:O3'      115     175     20      20      1000
!
1:A_8B:C5'      1:A_8B:C4'      1:A_8B:C3'      1:A_8B:O3'      130     160     20      20      1000
1:A_9B:C5'      1:A_9B:C4'      1:A_9B:C3'      1:A_9B:O3'      130     160     20      20      1000
1:T_10B:C5'     1:T_10B:C4'     1:T_10B:C3'     1:T_10B:O3'     130     160     20      20      1000
1:C_11B:C5'     1:C_11B:C4'     1:C_11B:C3'     1:C_11B:O3'     130     160     20      20      1000
1:C_12B:C5'     1:C_12B:C4'     1:C_12B:C3'     1:C_12B:O3'     130     160     20      20      1000
!                                                               
1:C_1:C5'       1:C_1:C4'       1:C_1:C3'       1:C_1:O3'       130     160     20      20      1000
1:C_2:C5'       1:C_2:C4'       1:C_2:C3'       1:C_2:O3'       130     160     20      20      1000
1:A_3:C5'       1:A_3:C4'       1:A_3:C3'       1:A_3:O3'       130     160     20      20      1000
1:T_4:C5'       1:T_4:C4'       1:T_4:C3'       1:T_4:O3'       130     160     20      20      1000
!
1:A_5:C5'       1:A_5:C4'       1:A_5:C3'       1:A_5:O3'       115     175     20      20      1000
1:A_6:C5'       1:A_6:C4'       1:A_6:C3'       1:A_6:O3'       115     175     20      20      1000
1:T_7:C5'       1:T_7:C4'       1:T_7:C3'       1:T_7:O3'       115     175     20      20      1000
!
1:T_8:C5'       1:T_8:C4'       1:T_8:C3'       1:T_8:O3'       130     160     20      20      1000
1:T_9:C5'       1:T_9:C4'       1:T_9:C3'       1:T_9:O3'       130     160     20      20      1000
1:A_10:C5'      1:A_10:C4'      1:A_10:C3'      1:A_10:O3'      130     160     20      20      1000
1:C_11:C5'      1:C_11:C4'      1:C_11:C3'      1:C_11:O3'      130     160     20      20      1000
1:C_12:C5'      1:C_12:C4'      1:C_12:C3'      1:C_12:O3'      130     160     20      20      1000
!epsilon..............
1:C_1B:C4'      1:C_1B:C3'      1:C_1B:O3'      1:C_2B:P        180     240     20      20      1000
1:C_2B:C4'      1:C_2B:C3'      1:C_2B:O3'      1:T_3B:P        180     240     20      20      1000
1:T_3B:C4'      1:T_3B:C3'      1:T_3B:O3'      1:A_4B:P        180     240     20      20      1000
!
1:A_4B:C4'      1:A_4B:C3'      1:A_4B:O3'      1:T_5B:P        165     255     20      20      1000
1:T_5B:C4'      1:T_5B:C3'      1:T_5B:O3'      1:G_6B:P        165     255     20      20      1000
1:G_6B:C4'      1:G_6B:C3'      1:G_6B:O3'      1:A_7B:P        165     255     20      20      1000
!
1:A_7B:C4'      1:A_7B:C3'      1:A_7B:O3'      1:A_8B:P        180     240     20      20      1000
1:A_8B:C4'      1:A_8B:C3'      1:A_8B:O3'      1:A_9B:P        180     240     20      20      1000
1:A_9B:C4'      1:A_9B:C3'      1:A_9B:O3'      1:T_10B:P       180     240     20      20      1000
1:T_10B:C4'     1:T_10B:C3'     1:T_10B:O3'     1:C_11B:P       180     240     20      20      1000
1:C_11B:C4'     1:C_11B:C3'     1:C_11B:O3'     1:C_12B:P       180     240     20      20      1000
!1:C_12B:C4'    1:C_12B:C3'     1:C_12B:O3'     1:C_12B:P       180     240     20      20      1000
!                                                               
1:C_1:C4'       1:C_1:C3'       1:C_1:O3'       1:C_2:P         180     240     20      20      1000
1:C_2:C4'       1:C_2:C3'       1:C_2:O3'       1:A_3:P         180     240     20      20      1000
1:A_3:C4'       1:A_3:C3'       1:A_3:O3'       1:T_4:P         180     240     20      20      1000
!
1:T_4:C4'       1:T_4:C3'       1:T_4:O3'       1:A_5:P         165     255     20      20      1000
1:A_5:C4'       1:A_5:C3'       1:A_5:O3'       1:A_6:P         165     255     20      20      1000
1:A_6:C4'       1:A_6:C3'       1:A_6:O3'       1:T_7:P         165     255     20      20      1000
!
1:T_7:C4'       1:T_7:C3'       1:T_7:O3'       1:T_8:P         180     240     20      20      1000
1:T_8:C4'       1:T_8:C3'       1:T_8:O3'       1:T_9:P         180     240     20      20      1000
1:T_9:C4'       1:T_9:C3'       1:T_9:O3'       1:A_10:P        180     240     20      20      1000
1:A_10:C4'      1:A_10:C3'      1:A_10:O3'      1:C_11:P        180     240     20      20      1000
1:C_11:C4'      1:C_11:C3'      1:C_11:O3'      1:C_12:P        180     240     20      20      1000
!1:C_12:C4'     1:C_12:C3'      1:C_12:O3'      1:C_12:P        180     240     20      20      1000
!zeta.........
1:C_1B:C3'      1:C_1B:O3'      1:C_2B:P        1:C_2B:O5'      260     310     20      20      1000
1:C_2B:C3'      1:C_2B:O3'      1:T_3B:P        1:T_3B:O5'      260     310     20      20      1000
1:T_3B:C3'      1:T_3B:O3'      1:A_4B:P        1:A_4B:O5'      260     310     20      20      1000
!
1:A_4B:C3'      1:A_4B:O3'      1:T_5B:P        1:T_5B:O5'      245     325     20      20      1000
1:T_5B:C3'      1:T_5B:O3'      1:G_6B:P        1:G_6B:O5'      245     325     20      20      1000
1:G_6B:C3'      1:G_6B:O3'      1:A_7B:P        1:A_7B:O5'      245     325     20      20      1000
!
1:A_7B:C3'      1:A_7B:O3'      1:A_8B:P        1:A_8B:O5'      260     310     20      20      1000
1:A_8B:C3'      1:A_8B:O3'      1:A_9B:P        1:A_9B:O5'      260     310     20      20      1000
1:A_9B:C3'      1:A_9B:O3'      1:T_10B:P       1:T_10B:O5'     260     310     20      20      1000
1:T_10B:C3'     1:T_10B:O3'     1:C_11B:P       1:C_11B:O5'     260     310     20      20      1000
1:C_11B:C3'     1:C_11B:O3'     1:C_12B:P       1:C_12B:O5'     260     310     20      20      1000
!1:C_12B:C3'    1:C_12B:O3'     1:C_12B:P       1:C_12B:O5'     260     310     20      20      1000
!                                                               
1:C_1:C3'       1:C_1:O3'       1:C_2:P         1:C_2:O5'       260     310     20      20      1000
1:C_2:C3'       1:C_2:O3'       1:A_3:P         1:A_3:O5'       260     310     20      20      1000
1:A_3:C3'       1:A_3:O3'       1:T_4:P         1:T_4:O5'       260     310     20      20      1000
!
1:T_4:C3'       1:T_4:O3'       1:A_5:P         1:A_5:O5'       245     325     20      20      1000
1:A_5:C3'       1:A_5:O3'       1:A_6:P         1:A_6:O5'       245     325     20      20      1000
1:A_6:C3'       1:A_6:O3'       1:T_7:P         1:T_7:O5'       245     325     20      20      1000
!
1:T_7:C3'       1:T_7:O3'       1:T_8:P         1:T_8:O5'       260     310     20      20      1000
1:T_8:C3'       1:T_8:O3'       1:T_9:P         1:T_9:O5'       260     310     20      20      1000
1:T_9:C3'       1:T_9:O3'       1:A_10:P        1:A_10:O5'      260     310     20      20      1000
1:A_10:C3'      1:A_10:O3'      1:C_11:P        1:C_11:O5'      260     310     20      20      1000
1:C_11:C3'      1:C_11:O3'      1:C_12:P        1:C_12:O5'      260     310     20      20      1000
!1:C_12:C3'     1:C_12:O3'      1:C_12:P        1:C_12:O5'      260     310     20      20      1000
!chi
1:C_1B:O4'      1:C_1B:C1'      1:C_1B:N1       1:C_1B:C6       40      80      20      20      1000
1:C_2B:O4'      1:C_2B:C1'      1:C_2B:N1       1:C_2B:C6       40      80      20      20      1000
1:T_3B:O4'      1:T_3B:C1'      1:T_3B:N1       1:T_3B:C6       40      80      20      20      1000
1:A_4B:O4'      1:A_4B:C1'      1:A_4B:N9       1:A_4B:C8       40      80      20      20      1000
!
1:T_5B:O4'      1:T_5B:C1'      1:T_5B:N1       1:T_5B:C6       25      95      20      20      1000
1:G_6B:O4'      1:G_6B:C1'      1:G_6B:N9       1:G_6B:C8       25      95      20      20      1000
1:A_7B:O4'      1:A_7B:C1'      1:A_7B:N9       1:A_7B:C8       25      95      20      20      1000
!
1:A_8B:O4'      1:A_8B:C1'      1:A_8B:N9       1:A_8B:C8       40      80      20      20      1000
1:A_9B:O4'      1:A_9B:C1'      1:A_9B:N9       1:A_9B:C8       40      80      20      20      1000
1:T_10B:O4'     1:T_10B:C1'     1:T_10B:N1      1:T_10B:C6      40      80      20      20      1000
1:C_11B:O4'     1:C_11B:C1'     1:C_11B:N1      1:C_11B:C6      40      80      20      20      1000
1:C_12B:O4'     1:C_12B:C1'     1:C_12B:N1      1:C_12B:C6      40      80      20      20      1000
!                                                               
1:C_1:O4'       1:C_1:C1'       1:C_1:N1        1:C_1:C6        40      80      20      20      1000
1:C_2:O4'       1:C_2:C1'       1:C_2:N1        1:C_2:C6        40      80      20      20      1000
1:A_3:O4'       1:A_3:C1'       1:A_3:N9        1:A_3:C8        40      80      20      20      1000
1:T_4:O4'       1:T_4:C1'       1:T_4:N1        1:T_4:C6        40      80      20      20      1000
!
1:A_5:O4'       1:A_5:C1'       1:A_5:N9        1:A_5:C8        25      95      20      20      1000
1:A_6:O4'       1:A_6:C1'       1:A_6:N9        1:A_6:C8        25      95      20      20      1000
1:T_7:O4'       1:T_7:C1'       1:T_7:N1        1:T_7:C6        25      95      20      20      1000
!
1:T_8:O4'       1:T_8:C1'       1:T_8:N1        1:T_8:C6        40      80      20      20      1000
1:T_9:O4'       1:T_9:C1'       1:T_9:N1        1:T_9:C6        40      80      20      20      1000
1:A_10:O4'      1:A_10:C1'      1:A_10:N9       1:A_10:C8       40      80      20      20      1000
1:C_11:O4'      1:C_11:C1'      1:C_11:N1       1:C_11:C6       40      80      20      20      1000
1:C_12:O4'      1:C_12:C1'      1:C_12:N1       1:C_12:C6       40      80      20      20      1000

  Entry H atom name         Submitted Coord H atom name
    1   1H5*   CH   1          1H5*        C   1  -7.466  -3.792  -4.526
    2   2H5*   CH   1          2H5*        C   1  -8.348  -5.300  -4.195
    3    H4*   CH   1           H4*        C   1  -6.045  -5.509  -3.591
    4    H3*   CH   1           H3*        C   1  -8.009  -6.130  -1.629
    5    H1*   CH   1           H1*        C   1  -4.517  -4.680  -1.120
    6    HN3   CH   1           H3         C   1  -3.118  -1.092   1.313
    7   1H4    CH   1          1H4         C   1  -5.071   1.182   2.020
    8   2H4    CH   1          2H4         C   1  -3.595   1.198   1.132
    9    H5    CH   1           H5         C   1  -6.792   0.243  -0.161
   10    H6    CH   1           H6         C   1  -7.225  -2.002  -1.051
   11   2H2*   CH   1          2H2*        C   1  -6.189  -5.541   0.351
   12   1H2*   CH   1          1H2*        C   1  -7.398  -4.339  -0.214
   13   1H5*   CH   2          1H5*        C   2  -3.541  -7.429  -0.929
   14   2H5*   CH   2          2H5*        C   2  -3.569  -9.086  -0.298
   15    H4*   CH   2           H4*        C   2  -1.713  -7.729   0.492
   16    H3*   CH   2           H3*        C   2  -3.328  -9.240   2.340
   17    H1*   CH   2           H1*        C   2  -1.531  -5.793   2.907
   18    HN3   CH   2           H3         C   2  -3.551  -2.085   4.650
   19   1H4    CH   2          1H4         C   2  -6.470  -1.935   5.025
   20   2H4    CH   2          2H4         C   2  -5.531  -0.953   4.027
   21    H5    CH   2           H5         C   2  -6.757  -4.021   2.789
   22    H6    CH   2           H6         C   2  -5.283  -5.898   2.256
   23   2H2*   CH   2          2H2*        C   2  -2.259  -7.519   4.310
   24   1H2*   CH   2          1H2*        C   2  -3.931  -7.459   3.689
   25   1H5*    A   3          1H5*        A   3   0.980  -7.893   3.280
   26   2H5*    A   3          2H5*        A   3   1.910  -9.127   4.142
   27    H4*    A   3           H4*        A   3   2.293  -6.631   4.592
   28    H3*    A   3           H3*        A   3   2.455  -8.783   6.546
   29    H1*    A   3           H1*        A   3   1.520  -5.048   6.726
   30    H8     A   3           H8         A   3  -1.367  -7.559   7.774
   31   1H6     A   3          1H6         A   3  -4.779  -2.481   6.887
   32   2H6     A   3          2H6         A   3  -4.870  -4.219   7.207
   33    H2     A   3           H2         A   3  -0.715  -1.175   7.260
   34   2H2*    A   3          2H2*        A   3   2.123  -6.770   8.437
   35   1H2*    A   3          1H2*        A   3   0.850  -7.846   7.877
   36   1H5*    T   4          1H5*        T   4   3.953  -4.540   6.932
   37   2H5*    T   4          2H5*        T   4   5.586  -4.467   7.602
   38    H4*    T   4           H4*        T   4   4.479  -2.521   8.194
   39    H3*    T   4           H3*        T   4   5.509  -4.210  10.198
   40   1H2*    T   4          1H2*        T   4   3.594  -4.857  11.081
   41   2H2*    T   4          2H2*        T   4   3.866  -3.452  12.061
   42    H1*    T   4           H1*        T   4   2.264  -2.230  10.770
   43    H3     T   4           H3         T   4  -2.119  -3.137  10.940
   44   1H5M    T   4          1H5M        T   4   1.078  -5.920  12.630
   45   2H5M    T   4          2H5M        T   4  -0.442  -6.951  12.741
   46   3H5M    T   4          3H5M        T   4   0.899  -7.496  11.690
   47    H6     T   4           H6         T   4   1.896  -5.713  10.431
   48   1H5*    A   5          1H5*        A   5   4.937   0.268  10.671
   49   2H5*    A   5          2H5*        A   5   6.090   1.131  11.691
   50    H4*    A   5           H4*        A   5   3.741   1.912  11.821
   51    H3*    A   5           H3*        A   5   5.367   1.231  14.163
   52    H1*    A   5           H1*        A   5   1.596   1.421  13.356
   53    H8     A   5           H8         A   5   2.642  -2.105  14.732
   54   1H6     A   5          1H6         A   5  -3.380  -3.504  13.590
   55   2H6     A   5          2H6         A   5  -1.874  -4.229  14.117
   56    H2     A   5           H2         A   5  -2.895   0.690  13.028
   57   2H2*    A   5          2H2*        A   5   2.931   1.454  15.455
   58   1H2*    A   5          1H2*        A   5   3.710  -0.072  15.031
   59   1H5*    A   6          1H5*        A   6   2.836   5.245  13.753
   60   2H5*    A   6          2H5*        A   6   3.482   6.538  14.769
   61    H4*    A   6           H4*        A   6   1.031   6.559  14.302
   62    H3*    A   6           H3*        A   6   2.091   7.314  16.749
   63    H1*    A   6           H1*        A   6  -0.962   4.957  16.399
   64    H8     A   6           H8         A   6   2.403   2.875  17.141
   65   1H6     A   6          1H6         A   6  -1.360  -1.747  16.418
   66   2H6     A   6          2H6         A   6   0.276  -1.339  16.967
   67    H2     A   6           H2         A   6  -3.871   1.581  16.311
   68   2H2*    A   6          2H2*        A   6   0.053   6.066  18.186
   69   1H2*    A   6          1H2*        A   6   1.649   5.422  17.941
   70   1H5*    T   7          1H5*        T   7  -2.426   7.005  16.249
   71   2H5*    T   7          2H5*        T   7  -3.339   8.350  16.937
   72    H4*    T   7           H4*        T   7  -4.533   6.256  17.072
   73    H3*    T   7           H3*        T   7  -3.967   7.782  19.513
   74   1H2*    T   7          1H2*        T   7  -3.307   5.923  20.631
   75   2H2*    T   7          2H2*        T   7  -5.002   5.453  20.709
   76    H1*    T   7           H1*        T   7  -4.820   4.077  18.709
   77    H3     T   7           H3         T   7  -2.594   0.233  20.056
   78   1H5M    T   7          1H5M        T   7   1.344   3.059  20.393
   79   2H5M    T   7          2H5M        T   7   0.650   4.601  20.824
   80   3H5M    T   7          3H5M        T   7   0.690   3.286  22.020
   81    H6     T   7           H6         T   7  -1.396   4.884  20.057
   82   1H5*    T   8          1H5*        T   8  -7.434   5.045  19.369
   83   2H5*    T   8          2H5*        T   8  -8.923   5.608  20.137
   84    H4*    T   8           H4*        T   8  -8.473   3.320  20.746
   85    H3*    T   8           H3*        T   8  -8.588   5.358  22.837
   86   1H2*    T   8          1H2*        T   8  -6.600   4.719  23.730
   87   2H2*    T   8          2H2*        T   8  -7.467   3.340  24.433
   88    H1*    T   8           H1*        T   8  -7.007   1.939  22.513
   89    H3     T   8           H3         T   8  -2.802   0.292  23.024
   90   1H5M    T   8          1H5M        T   8  -2.096   5.146  24.599
   91   2H5M    T   8          2H5M        T   8  -0.916   4.618  23.390
   92   3H5M    T   8          3H5M        T   8  -2.260   5.663  22.905
   93    H6     T   8           H6         T   8  -4.541   4.776  22.993
   94   1H5*    T   9          1H5*        T   9  -9.896   0.776  23.896
   95   2H5*    T   9          2H5*        T   9 -11.256   0.953  25.016
   96    H4*    T   9           H4*        T   9  -9.947  -0.969  25.681
   97    H3*    T   9           H3*        T   9  -9.784   1.403  27.537
   98   1H2*    T   9          1H2*        T   9  -8.140   0.417  28.821
   99   2H2*    T   9          2H2*        T   9  -8.758  -1.214  28.281
  100    H1*    T   9           H1*        T   9  -7.120  -1.390  26.983
  101    H3     T   9           H3         T   9  -3.150   0.183  25.747
  102   1H5M    T   9          1H5M        T   9  -4.513   4.641  26.136
  103   2H5M    T   9          2H5M        T   9  -6.269   4.504  26.242
  104   3H5M    T   9          3H5M        T   9  -5.288   4.509  27.725
  105    H6     T   9           H6         T   9  -7.267   2.334  27.073
  106   1H5*    A  10          1H5*        A  10 -10.380  -3.120  28.974
  107   2H5*    A  10          2H5*        A  10 -11.528  -3.178  30.317
  108    H4*    A  10           H4*        A  10  -9.701  -4.824  30.495
  109    H3*    A  10           H3*        A  10 -10.644  -3.486  32.685
  110    H1*    A  10           H1*        A  10  -6.814  -3.551  31.944
  111    H8     A  10           H8         A  10  -8.128   0.029  31.874
  112   1H6     A  10          1H6         A  10  -2.854   1.061  28.732
  113   2H6     A  10          2H6         A  10  -4.084   1.964  29.643
  114    H2     A  10           H2         A  10  -3.572  -3.076  28.649
  115   2H2*    A  10          2H2*        A  10  -8.209  -2.746  33.670
  116   1H2*    A  10          1H2*        A  10  -9.166  -1.724  32.566
  117   1H5*   CH  11          1H5*        C  11  -7.164  -6.618  33.291
  118   2H5*   CH  11          2H5*        C  11  -7.165  -7.415  34.871
  119    H4*   CH  11           H4*        C  11  -4.922  -7.065  33.804
  120    H3*   CH  11           H3*        C  11  -5.311  -6.702  36.554
  121    H1*   CH  11           H1*        C  11  -3.328  -4.265  34.353
  122    HN3   CH  11           H3         C  11  -4.165  -0.233  32.589
  123   1H4    CH  11          1H4         C  11  -6.882   1.310  33.562
  124   2H4    CH  11          2H4         C  11  -5.384   1.447  32.903
  125    H5    CH  11           H5         C  11  -7.080  -0.441  35.576
  126    H6    CH  11           H6         C  11  -6.574  -2.805  35.849
  127   2H2*   CH  11          2H2*        C  11  -3.759  -4.449  36.684
  128   1H2*   CH  11          1H2*        C  11  -5.539  -4.411  36.447
  129   1H5*   CH  12          1H5*        C  12  -1.160  -5.755  34.547
  130   2H5*   CH  12          2H5*        C  12  -0.140  -6.911  35.418
  131    H4*   CH  12           H4*        C  12   1.340  -5.284  34.625
  132    H3*   CH  12           H3*        C  12   1.085  -5.565  37.431
  133    H1*   CH  12           H1*        C  12   1.597  -2.238  35.581
  134    HN3   CH  12           H3         C  12  -0.784   1.582  36.267
  135   1H4    CH  12          1H4         C  12  -3.907   1.346  35.502
  136   2H4    CH  12          2H4         C  12  -2.986   2.136  36.791
  137    H5    CH  12           H5         C  12  -3.775  -1.317  36.344
  138    H6    CH  12           H6         C  12  -2.056  -3.054  36.174
  139   2H2*   CH  12          2H2*        C  12   1.600  -2.895  37.883
  140   1H2*   CH  12          1H2*        C  12  -0.085  -3.548  37.758
  141   1H5*    C   1          1H5*        C   1   3.678   1.551  -2.291
  142   2H5*    C   1          2H5*        C   1   4.275   3.045  -1.544
  143    H4*    C   1           H4*        C   1   1.873   3.092  -1.868
  144    H3*    C   1           H3*        C   1   3.046   3.809   0.572
  145    H1*    C   1           H1*        C   1  -0.186   2.016   0.102
  146   1H4     C   1          1H4         C   1   0.052  -4.401   1.674
  147   2H4     C   1          2H4         C   1  -1.577  -3.717   1.440
  148    H5     C   1           H5         C   1   1.956  -2.871   1.323
  149    H6     C   1           H6         C   1   2.505  -0.603   0.655
  150   2H2*    C   1          2H2*        C   1   1.008   2.771   2.056
  151   1H2*    C   1          1H2*        C   1   2.436   1.804   1.669
  152   1H5*    C   2          1H5*        C   2  -1.670   4.499   0.089
  153   2H5*    C   2          2H5*        C   2  -2.084   6.038   0.856
  154    H4*    C   2           H4*        C   2  -3.794   4.298   0.935
  155    H3*    C   2           H3*        C   2  -3.269   6.050   3.059
  156    H1*    C   2           H1*        C   2  -4.253   2.492   3.372
  157   1H4     C   2          1H4         C   2   0.817  -1.518   4.824
  158   2H4     C   2          2H4         C   2  -0.742  -2.346   4.686
  159    H5     C   2           H5         C   2   0.904   0.862   4.211
  160    H6     C   2           H6         C   2  -0.482   2.785   3.716
  161   2H2*    C   2          2H2*        C   2  -3.833   4.147   4.955
  162   1H2*    C   2          1H2*        C   2  -2.173   4.434   4.402
  163   1H5*    T   3          1H5*        T   3  -6.973   3.231   2.720
  164   2H5*    T   3          2H5*        T   3  -8.451   4.104   3.157
  165    H4*    T   3           H4*        T   3  -8.461   1.592   3.554
  166    H3*    T   3           H3*        T   3  -9.555   3.575   5.283
  167   1H2*    T   3          1H2*        T   3  -7.974   3.265   6.912
  168   2H2*    T   3          2H2*        T   3  -9.101   1.997   7.421
  169    H1*    T   3           H1*        T   3  -8.036   0.367   6.037
  170    H3     T   3           H3         T   3  -3.999  -1.102   7.811
  171   1H5M    T   3          1H5M        T   3  -3.485   4.133   7.484
  172   2H5M    T   3          2H5M        T   3  -3.934   3.872   9.188
  173   3H5M    T   3          3H5M        T   3  -2.444   3.171   8.550
  174    H6     T   3           H6         T   3  -5.883   3.270   7.222
  175   1H5*    A   4          1H5*        A   4 -10.251  -0.954   5.663
  176   2H5*    A   4          2H5*        A   4 -11.930  -1.322   6.079
  177    H4*    A   4           H4*        A   4 -10.423  -2.966   6.946
  178    H3*    A   4           H3*        A   4 -12.188  -1.466   8.753
  179    H1*    A   4           H1*        A   4  -8.973  -3.501   9.121
  180    H8     A   4           H8         A   4  -8.562   0.031  10.765
  181   1H6     A   4          1H6         A   4  -2.422  -1.428  10.506
  182   2H6     A   4          2H6         A   4  -3.496  -0.095  10.905
  183    H2     A   4           H2         A   4  -4.661  -4.954   9.905
  184   2H2*    A   4          2H2*        A   4 -10.636  -2.677  10.741
  185   1H2*    A   4          1H2*        A   4 -10.445  -1.022  10.153
  186   1H5*    T   5          1H5*        T   5 -10.628  -5.497   9.606
  187   2H5*    T   5          2H5*        T   5 -11.633  -6.588  10.563
  188    H4*    T   5           H4*        T   5  -9.400  -6.657  11.312
  189    H3*    T   5           H3*        T   5 -11.362  -5.505  13.253
  190   1H2*    T   5          1H2*        T   5  -9.775  -4.030  14.104
  191   2H2*    T   5          2H2*        T   5  -8.902  -5.439  14.682
  192    H1*    T   5           H1*        T   5  -7.542  -5.689  12.708
  193    H3     T   5           H3         T   5  -4.577  -2.164  13.420
  194   1H5M    T   5          1H5M        T   5  -9.583  -1.081  14.614
  195   2H5M    T   5          2H5M        T   5  -8.381   0.178  15.062
  196   3H5M    T   5          3H5M        T   5  -9.236   0.298  13.498
  197    H6     T   5           H6         T   5  -9.303  -2.494  12.841
  198   1H5*    G   6          1H5*        G   6  -7.925  -8.342  13.722
  199   2H5*    G   6          2H5*        G   6  -8.392  -9.772  14.657
  200    H4*    G   6           H4*        G   6  -6.037  -9.380  14.767
  201    H3*    G   6           H3*        G   6  -7.645  -9.616  17.112
  202    H1*    G   6           H1*        G   6  -4.589  -7.401  16.749
  203    H8     G   6           H8         G   6  -8.075  -5.602  16.870
  204    H1     G   6           H1         G   6  -3.032  -1.649  17.154
  205   1H2     G   6          1H2         G   6  -1.252  -3.099  17.679
  206   2H2     G   6          2H2         G   6  -1.469  -4.797  17.277
  207   2H2*    G   6          2H2*        G   6  -5.730  -8.242  18.545
  208   1H2*    G   6          1H2*        G   6  -7.291  -7.592  17.999
  209   1H5*    A   7          1H5*        A   7  -3.234  -9.763  17.474
  210   2H5*    A   7          2H5*        A   7  -2.641 -11.107  18.462
  211    H4*    A   7           H4*        A   7  -1.288  -9.246  18.781
  212    H3*    A   7           H3*        A   7  -2.767 -10.328  21.040
  213    H1*    A   7           H1*        A   7  -1.375  -6.840  20.462
  214    H8     A   7           H8         A   7  -5.283  -6.783  20.578
  215   1H6     A   7          1H6         A   7  -4.458  -0.558  19.868
  216   2H6     A   7          2H6         A   7  -5.724  -1.763  20.060
  217    H2     A   7           H2         A   7  -0.612  -2.358  20.225
  218   2H2*    A   7          2H2*        A   7  -1.911  -8.084  22.251
  219   1H2*    A   7          1H2*        A   7  -3.589  -8.287  21.873
  220   1H5*    A   8          1H5*        A   8   1.563  -8.570  21.311
  221   2H5*    A   8          2H5*        A   8   2.585  -9.456  22.449
  222    H4*    A   8           H4*        A   8   3.102  -7.031  22.275
  223    H3*    A   8           H3*        A   8   2.863  -8.434  24.724
  224    H1*    A   8           H1*        A   8   2.035  -4.901  23.971
  225    H8     A   8           H8         A   8  -1.289  -6.540  25.313
  226   1H6     A   8          1H6         A   8  -4.018  -1.405  23.075
  227   2H6     A   8          2H6         A   8  -4.381  -3.046  23.614
  228    H2     A   8           H2         A   8   0.233  -0.797  23.004
  229   2H2*    A   8          2H2*        A   8   2.029  -6.203  26.012
  230   1H2*    A   8          1H2*        A   8   0.888  -7.377  25.298
  231   1H5*    A   9          1H5*        A   9   5.323  -4.316  24.539
  232   2H5*    A   9          2H5*        A   9   6.747  -4.486  25.575
  233    H4*    A   9           H4*        A   9   5.960  -2.179  25.477
  234    H3*    A   9           H3*        A   9   6.616  -3.377  27.883
  235    H1*    A   9           H1*        A   9   3.552  -1.231  27.427
  236    H8     A   9           H8         A   9   2.040  -4.908  27.876
  237   1H6     A   9          1H6         A   9  -3.176  -2.021  26.180
  238   2H6     A   9          2H6         A   9  -2.484  -3.621  26.465
  239    H2     A   9           H2         A   9  -0.022   0.928  26.116
  240   2H2*    A   9          2H2*        A   9   4.492  -2.439  29.265
  241   1H2*    A   9          1H2*        A   9   4.476  -3.983  28.411
  242   1H5*    T  10          1H5*        T  10   5.081   1.059  27.894
  243   2H5*    T  10          2H5*        T  10   5.923   2.062  29.085
  244    H4*    T  10           H4*        T  10   3.599   2.744  28.730
  245    H3*    T  10           H3*        T  10   4.651   2.254  31.372
  246   1H2*    T  10          1H2*        T  10   3.206   0.480  31.735
  247   2H2*    T  10          2H2*        T  10   2.092   1.781  32.189
  248    H1*    T  10           H1*        T  10   1.202   1.941  29.948
  249    H3     T  10           H3         T  10  -1.822  -1.314  29.248
  250   1H5M    T  10          1H5M        T  10   1.628  -4.128  31.852
  251   2H5M    T  10          2H5M        T  10   1.183  -4.728  30.262
  252   3H5M    T  10          3H5M        T  10   2.717  -3.877  30.472
  253    H6     T  10           H6         T  10   2.666  -1.426  30.904
  254   1H5*    C  11          1H5*        C  11   1.087   5.277  30.370
  255   2H5*    C  11          2H5*        C  11   1.180   6.661  31.474
  256    H4*    C  11           H4*        C  11  -1.106   6.273  30.672
  257    H3*    C  11           H3*        C  11  -0.451   6.549  33.408
  258    H1*    C  11           H1*        C  11  -3.017   4.016  31.935
  259   1H4     C  11          1H4         C  11   0.044  -1.785  33.307
  260   2H4     C  11          2H4         C  11  -1.587  -1.924  32.621
  261    H5     C  11           H5         C  11   0.925   0.542  33.607
  262    H6     C  11           H6         C  11   0.352   2.892  33.347
  263   2H2*    C  11          2H2*        C  11  -2.685   4.950  34.029
  264   1H2*    C  11          1H2*        C  11  -0.992   4.440  34.110
  265   1H5*    C  12          1H5*        C  12  -4.536   6.231  34.668
  266   2H5*    C  12          2H5*        C  12  -4.925   7.786  35.423
  267    H4*    C  12           H4*        C  12  -5.191   5.968  37.037
  268    H3*    C  12           H3*        C  12  -3.900   8.350  37.607
  269    H1*    C  12           H1*        C  12  -2.502   5.073  38.663
  270   1H4     C  12          1H4         C  12   2.577   3.140  34.966
  271   2H4     C  12          2H4         C  12   1.906   1.869  36.002
  272    H5     C  12           H5         C  12   1.601   5.372  35.079
  273    H6     C  12           H6         C  12  -0.361   6.560  35.898
  274   2H2*    C  12          2H2*        C  12  -1.795   7.261  38.945
  275   1H2*    C  12          1H2*        C  12  -1.705   7.589  37.198
</PRE>