*HEADER    DNA                                     28-MAR-02   1LAE              
*TITLE     SOLUTION STRUCTURE OF THE DNA 13-MER HAIRPIN CGCGGTXTCCGCG            
*TITLE    2 (X=PDG) CONTAINING THE 1,N2-PROPANODEOXYGUANOSINE ADDUCT             
*TITLE    3 AT THE SEVENTH POSITION                                              
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*CP*GP*CP*GP*GP*TP*(P)P*TP*CP*CP*GP*CP*G)-            
*COMPND   3 3';                                                                  
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS SYNTHETIC DNA SEQUENCE WAS DERIVED               
*SOURCE   4 FROM THE HISD3052 GENE OF SALMONELLA TYPHIMURIUM.                    
*KEYWDS    DNA, HAIRPIN, NMR, PROPANPODEOXYGUANOSINE                             
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    J.P.WEISENSEEL, G.R.REDDY, L.J.MARNETT, M.P.STONE                     
*REVDAT   1   17-APR-02 1LAE    0                                                
! Class 1 Distance Restraints

assign ( resid   1 and name H2'  )( resid   1 and name H1'  )  3.91  0.83  0.83  
assign ( resid   1 and name H2'  )( resid   1 and name H6   )  2.00  0.00  0.32  
assign ( resid   1 and name H5   )( resid   1 and name H2'  )  4.33  0.91  0.87  
assign (( resid   1 and name H5'  ) or ( resid   1 and name H5'' )) 
                                  ( resid   1 and name H6   )  4.00  0.50  0.50 ! man
assign ( resid   2 and name H5'' )( resid   1 and name H2'' )  3.65  1.60  1.55  
assign ( resid   2 and name H8   )( resid   1 and name H1'  )  5.54  2.04 -0.33 ! lb-1.0 
assign ( resid   2 and name H8   )( resid   1 and name H2'  )  3.17  0.17  0.68 ! ub+0.5 
assign ( resid   2 and name H8   )( resid   1 and name H2'' )  3.00  0.70  0.30 ! lb-0.5 
assign ( resid   2 and name H8   )( resid   1 and name H6   )  4.50  0.50  0.90 ! man
assign ( resid   2 and name H3'  )( resid   2 and name H8   )  4.99  1.05  0.21  
assign ( resid   2 and name H4'  )( resid   2 and name H8   )  4.80  0.30  0.30 ! man 
assign ( resid   2 and name H5'  )( resid   2 and name H8   )  5.00  0.30  0.30 ! man  
assign ( resid   2 and name H8   )( resid   2 and name H1'  )  4.89  1.25  0.31 ! lb-0.5 
assign ( resid   2 and name H8   )( resid   2 and name H5'' )  4.76  1.01  0.44  
assign ( resid   3 and name H5   )( resid   2 and name H8   )  4.36  0.80  0.30 ! lb-0.5 
assign ( resid   3 and name H5'  )( resid   2 and name H2'' )  3.32  0.30  0.30  
assign ( resid   3 and name H6   )( resid   2 and name H8   )  5.17  0.66  0.24  
assign ( resid   3 and name H2'  )( resid   3 and name H1'  )  2.84  0.30  0.30  
assign ( resid   3 and name H2'  )( resid   3 and name H5   )  4.14  0.69  0.70  
! assign ( resid   3 and name H2'' )( resid   3 and name H5   )  6.45  0.69  0.69 ! sd 
assign ( resid   3 and name H2'' )( resid   3 and name H6   )  3.55  0.30  0.30  
assign ( resid   3 and name H4'  )( resid   3 and name H2'  )  3.82  0.30  0.30  
assign ( resid   4 and name H5'' )( resid   3 and name H2'' )  4.09  0.42  0.72 ! ub+0.3 
assign ( resid   4 and name H8   )( resid   3 and name H1'  )  3.92  0.32  0.29 ! -1 
assign ( resid   4 and name H8   )( resid   3 and name H2'  )  3.12  0.30  0.80 ! ub+0.5 
assign ( resid   4 and name H8   )( resid   3 and name H2'' )  3.04  0.70  0.30 ! lb-0.5 
assign ( resid   4 and name H8   )( resid   3 and name H3'  )  4.91  0.56  0.29  
assign ( resid   4 and name H8   )( resid   3 and name H6   )  4.99  0.34  0.51  
assign ( resid   4 and name H1'  )( resid   4 and name H5'  )  4.80  0.30  0.30 ! man 
assign ( resid   4 and name H3'  )( resid   4 and name H1'  )  4.13  0.22  0.23  
assign ( resid   4 and name H3'  )( resid   4 and name H5'  )  3.10  0.30  1.10 ! ub+0.8 
assign ( resid   4 and name H3'  )( resid   4 and name H8   )  4.30  0.30  0.30  
assign (( resid   4 and name H2'  ) or ( resid   4 and name H2'' )) 
                                  ( resid   4 and name H3'  )  2.31  0.30  0.30 
assign ( resid   4 and name H4'  )( resid   4 and name H1'  )  3.23  0.30  0.30  
assign ( resid   4 and name H4'  )( resid   4 and name H3'  )  2.83  0.30  0.30  
assign ( resid   4 and name H4'  )( resid   4 and name H8   )  4.80  0.30  0.30 ! man 
assign ( resid   4 and name H5'' )( resid   4 and name H3'  )  2.50  0.30  0.30 
assign ( resid   4 and name H5'' )( resid   4 and name H8   )  4.80  0.50  0.50 ! man  
assign ( resid   4 and name H8   )( resid   4 and name H1'  )  3.92  0.30  0.30  
assign ( resid   4 and name H8   )( resid   4 and name H5'  )  4.82  0.35  0.35  
assign (( resid   4 and name H2'  ) or ( resid   4 and name H2'' )) 
                                  ( resid   4 and name H1'  )  2.50  0.30  0.30 
assign (( resid   4 and name H2'  ) or ( resid   4 and name H2'' )) 
                                  ( resid   4 and name H5'' )  5.24  1.17  1.17 
assign (( resid   4 and name H2'  ) or ( resid   4 and name H2'' )) 
                                  ( resid   4 and name H8   )  2.84  0.30  0.30 
assign ( resid   5 and name H8   )( resid   4 and name H1'  )  4.16  0.31  0.31  
assign ( resid   5 and name H8   )( resid   4 and name H3'  )  4.60  0.30  0.30 ! man  
assign ( resid   5 and name H3'  )( resid   5 and name H1'  )  3.89  0.47  0.31 ! -1
assign ( resid   5 and name H3'  )( resid   5 and name H8   )  4.79  0.81  0.41  
assign ( resid   5 and name H4'  )( resid   5 and name H1'  )  3.06  0.30  0.30  
assign ( resid   5 and name H4'  )( resid   5 and name H8   )  4.80  0.30  0.30 ! man 
assign ( resid   5 and name H5'' )( resid   5 and name H8   )  5.04  0.72  0.16  
assign (( resid   5 and name H2'  ) or ( resid   5 and name H2'' )) 
                                  ( resid   5 and name H1'  )  2.37  0.30  0.30 
assign ( resid   5 and name H4'  )( resid   6 and name H6   )  4.49  0.30  0.30  
assign ( resid   5 and name H4'  )( resid   6 and name H5#  )  3.91  0.60  0.60  
assign ( resid   5 and name H5'  )( resid   6 and name H5#  )  4.50  0.80  0.80 ! man  
assign ( resid   6 and name H2'  )( resid   5 and name H1'  )  3.63  0.30  0.30  
assign ( resid   6 and name H1'  )( resid   6 and name H4'  )  3.64  0.30  0.30  
assign ( resid   6 and name H2'  )( resid   6 and name H1'  )  3.19  0.30  0.30  
assign ( resid   6 and name H2'  )( resid   6 and name H4'  )  4.35  0.41  0.41  
assign ( resid   6 and name H2'' )( resid   6 and name H1'  )  2.56  0.30  0.30  
assign ( resid   6 and name H3'  )( resid   6 and name H1'  )  4.33  0.50  0.50 ! -1 
assign ( resid   6 and name H3'  )( resid   6 and name H2'' )  2.81  0.30  0.30  
assign ( resid   6 and name H3'  )( resid   6 and name H4'  )  2.77  0.30  0.30 ! -0.6
assign ( resid   6 and name H5'  )( resid   6 and name H6   )  5.45  1.45 -0.25  
assign ( resid   6 and name H6   )( resid   6 and name H1'  )  3.42  0.30  0.30  
assign ( resid   6 and name H6   )( resid   6 and name H4'  )  4.78  0.30  0.30  
assign ( resid   6 and name H5#  )( resid   6 and name H6   )  2.61  0.30  0.30  
assign ( resid   7 and name H8   )( resid   5 and name H1'  )  3.77  0.30  0.30  
assign ( resid   7 and name H5'  )( resid   6 and name H1'  )  4.31  0.37  0.37  
! assign ( resid   7 and name H8   )( resid   6 and name H1'  )  6.41  0.32  0.32 ! sd
assign ( resid   7 and name H8   )( resid   6 and name H3'  )  3.22  0.30  0.30  
assign ( resid   7 and name H8   )( resid   6 and name H4'  )  4.38  0.30  0.30  
assign ( resid   7 and name H2'  )( resid   7 and name H1'  )  2.71  0.72  0.71  
assign ( resid   7 and name H3'  )( resid   7 and name H2'  )  2.25  0.35  0.35  
assign ( resid   7 and name H3'  )( resid   7 and name H2'' )  2.69  0.33  0.33  
assign ( resid   7 and name H3'  )( resid   7 and name H8   )  5.20  0.60  0.00  
assign ( resid   7 and name H4'  )( resid   7 and name H2'  )  4.17  0.79  0.79  
assign ( resid   7 and name H4'  )( resid   7 and name H3'  )  3.59  1.02  0.52 ! lb-0.5 
assign ( resid   7 and name H4'  )( resid   7 and name H8   )  4.90  0.34  0.30  
assign ( resid   7 and name H5'' )( resid   7 and name H8   )  4.84  0.83  0.36  
assign ( resid   7 and name H8   )( resid   7 and name H1'  )  3.29  0.31  0.61 ! ub+0.3 
! assign ( resid   7 and name H4'  )( resid   8 and name H5#  )  7.35  0.48  0.47 ! sd 
assign ( resid   8 and name H1'  )( resid   7 and name H6A2 )  4.00  0.50  0.50 !! man***  
assign ( resid   8 and name H4'  )( resid   7 and name H1'  )  4.90  0.38  0.30  
assign ( resid   8 and name H5'  )( resid   7 and name H1'  )  2.96  0.36  0.37 ! +1 
assign ( resid   8 and name H5'  )( resid   7 and name H2'' )  2.90  0.66  0.66 ! +1 
! assign ( resid   8 and name H6   )( resid   7 and name H8   )  4.60  0.60 0.60 ! man  
assign ( resid   8 and name H5#  )( resid   7 and name H1'  )  5.88  1.30 -0.68  
assign ( resid   8 and name H5#  )( resid   7 and name H2'  )  3.67  0.38  0.38  
assign ( resid   8 and name H5#  )( resid   7 and name H2'' )  3.02  0.38  0.68 ! ub+0.3 
assign ( resid   8 and name H5#  )( resid   7 and name H8   )  5.24  1.02 -0.04 ! lb-0.5 
assign ( resid   8 and name H2'  )( resid   8 and name H1'  )  2.83  0.30  0.30  
assign ( resid   8 and name H2'  )( resid   8 and name H6   )  2.35  0.30  0.30  
assign ( resid   8 and name H2'  )( resid   8 and name H5#  )  5.39  1.21 -0.19  
assign ( resid   8 and name H4'  )( resid   8 and name H1'  )  3.09  0.30  0.30  
assign ( resid   8 and name H4'  )( resid   8 and name H2'  )  4.00  0.46  0.46  
assign ( resid   8 and name H4'  )( resid   8 and name H2'' )  3.50  0.39  0.39  
assign ( resid   8 and name H4'  )( resid   8 and name H6   )  4.45  0.83  0.75  
assign ( resid   8 and name H6   )( resid   8 and name H1'  )  4.56  1.32  0.64  
assign ( resid   8 and name H6   )( resid   8 and name H5'  )  2.99  0.41  0.41  
assign ( resid   8 and name H5#  )( resid   8 and name H6   )  2.61  0.30  0.30  
assign ( resid   8 and name H4'  )( resid   9 and name H6   )  3.30  0.30  0.30  
assign ( resid   9 and name H1'  )( resid   8 and name H5'  )  2.69  0.29  0.79 ! ub+0.5 
assign ( resid   9 and name H2'  )( resid   9 and name H6   )  2.31  0.30  0.30  
assign ( resid   9 and name H2'' )( resid   9 and name H6   )  3.25  0.30  0.60 ! +0.5 
assign ( resid   9 and name H3'  )( resid   9 and name H6   )  4.00  0.30  0.30 ! man
assign ( resid   9 and name H4'  )( resid   9 and name H1'  )  3.12  0.30  0.30  
assign ( resid   9 and name H4'  )( resid   9 and name H2'  )  3.46  0.30  0.30  
assign ( resid   9 and name H4'  )( resid   9 and name H6   )  4.80  0.30  0.30 ! man
assign ( resid   9 and name H5'  )( resid   9 and name H6   )  4.50  0.50  0.50 ! man
assign ( resid   9 and name H5'' )( resid   9 and name H6   )  2.85  0.30  0.30  
assign ( resid  10 and name H5   )( resid   9 and name H2'' )  3.28  0.30  0.30  
assign ( resid  10 and name H6   )( resid   9 and name H1'  )  3.74  0.30  0.30  
assign ( resid  10 and name H6   )( resid   9 and name H2'' )  2.79  0.30  0.30  
assign ( resid  10 and name H6   )( resid   9 and name H6   )  6.33  1.99 -0.93  
assign (( resid  10 and name H5'  ) or ( resid  10 and name H5'' )) 
                                  ( resid   9 and name H1'  )  5.14  0.30  0.30 
assign ( resid  10 and name H2'  )( resid  10 and name H1'  )  2.95  0.30  0.30  
assign ( resid  10 and name H2'  )( resid  10 and name H5   )  5.09  1.62  0.11  
assign ( resid  10 and name H2'  )( resid  10 and name H6   )  2.32  0.30  0.30  
assign ( resid  10 and name H2'' )( resid  10 and name H1'  )  2.19  0.30  0.30  
assign ( resid  10 and name H3'  )( resid  10 and name H1'  )  4.18  0.34  0.34  
assign ( resid  10 and name H3'  )( resid  10 and name H2'  )  2.34  0.30  0.30  
assign ( resid  10 and name H3'  )( resid  10 and name H2'' )  2.73  0.30  0.30  
assign ( resid  10 and name H3'  )( resid  10 and name H6   )  3.67  0.30  0.30  
assign ( resid  10 and name H4'  )( resid  10 and name H2'  )  3.56  0.30  0.30  
assign ( resid  10 and name H4'  )( resid  10 and name H6   )  4.54  0.30  0.30 ! +0.5 
assign ( resid  10 and name H6   )( resid  10 and name H1'  )  3.41  0.30  0.30  
assign (( resid  10 and name H5'  ) or ( resid  10 and name H5'' )) 
                                  ( resid  10 and name H2'' )  4.44  1.04  1.04 
assign (( resid  10 and name H5'  ) or ( resid  10 and name H5'' )) 
                                  ( resid  10 and name H6   )  5.15  0.39  0.39 
assign ( resid  11 and name H8   )( resid  10 and name H1'  )  4.03  0.30  0.30  
assign ( resid  11 and name H8   )( resid  10 and name H2'  )  3.57  0.30  0.30  
assign ( resid  11 and name H8   )( resid  10 and name H2'' )  2.60  0.30  0.30 ! -0.5 
assign ( resid  11 and name H8   )( resid  10 and name H6   )  4.90  0.30  0.50  
assign ( resid  11 and name H3'  )( resid  11 and name H8   )  4.79  0.87  0.41  
assign ( resid  11 and name H4'  )( resid  11 and name H8   )  4.50  0.50  0.50 ! man  
assign ( resid  11 and name H8   )( resid  11 and name H1'  )  3.89  0.64  0.31 ! -1 
assign ( resid  12 and name H5   )( resid  11 and name H8   )  4.14  0.30  0.30  
assign ( resid  12 and name H6   )( resid  11 and name H8   )  4.82  0.38  0.58  
assign ( resid  12 and name H2'  )( resid  12 and name H1'  )  3.33  0.36  0.37  
assign ( resid  12 and name H2'  )( resid  12 and name H5   )  4.18  0.43  0.43  
assign ( resid  12 and name H3'  )( resid  12 and name H2'' )  2.84  0.30  0.30  
assign ( resid  12 and name H4'  )( resid  12 and name H2'  )  4.04  0.34  0.34  
assign ( resid  12 and name H6   )( resid  12 and name H5'  )  4.70  0.62  0.50  
assign ( resid  13 and name H8   )( resid  12 and name H1'  )  4.92  0.25  0.25  
assign ( resid  13 and name H8   )( resid  12 and name H2'  )  3.38  0.30  0.80 ! ub+0.50  
assign ( resid  13 and name H2'  )( resid  13 and name H1'  )  3.20  0.30  0.30  
assign ( resid  13 and name H3'  )( resid  13 and name H8   )  4.50  0.30  0.30 ! man  
assign ( resid  13 and name H4'  )( resid  13 and name H1'  )  3.46  0.30  0.30  
assign ( resid  13 and name H8   )( resid  13 and name H1'  )  4.86  1.30  0.34 ! lb-0.5 
! negative restraints
assign ( resid   8 and name H1'  )( resid   9 and name H6   )  5.00  0.00 10.00  
assign ( resid   8 and name H2'  )( resid   9 and name H6   )  5.00  0.00 10.00  
assign ( resid   8 and name H2'' )( resid   9 and name H6   )  5.00  0.00 10.00  
assign ( resid   8 and name H3'  )( resid   9 and name H6   )  5.00  0.00 10.00  
assign ( resid   8 and name H1'  )( resid   9 and name H5   )  5.00  0.00 10.00  
assign ( resid   8 and name H2'  )( resid   9 and name H5   )  5.00  0.00 10.00  
assign ( resid   8 and name H2'' )( resid   9 and name H5   )  5.00  0.00 10.00  
! assign ( resid   5 and name  H1' )( resid   6 and name H1'  )  6.00  0.00 10.00  
assign ( resid   5 and name  H1' )( resid   6 and name H5'  )  5.00  0.00 10.00  
! assign (( resid   5 and name H2'  ) or ( resid   5 and name H2'' )) 
!                                   ( resid   6 and name  H6  )  5.00  0.00 10.00 
assign (( resid   5 and name H2'  ) or ( resid   5 and name H2'' )) 
                                  ( resid   6 and name  H5# )  5.00  0.00 10.00 
assign ( resid   5 and name  H1' )( resid   6 and name H5#  )  5.00  0.00 10.00  
assign ( resid   5 and name  H1' )( resid   7 and name H5'  )  5.00  0.00 10.00  
assign ( resid   5 and name  H1' )( resid   7 and name H3'  )  5.00  0.00 10.00  
assign ( resid   5 and name  H1' )( resid   7 and name H2'  )  5.00  0.00 10.00  
assign ( resid   5 and name  H8  )( resid   7 and name H3'  )  5.00  0.00 10.00  
assign ( resid   5 and name  H8  )( resid   6 and name H3'  )  5.00  0.00 10.00  
 


! Class 2 Distance Restraints

assign ( resid   1 and name H2'' )( resid   1 and name H1'  )  2.28  0.30  0.30  
assign ( resid   1 and name H2'' )( resid   1 and name H6   )  3.10  1.36  1.35  
assign ( resid   1 and name H4'  )( resid   1 and name H1'  )  2.92  0.30  0.80 ! ub+0.5 
assign ( resid   1 and name H6   )( resid   1 and name H1'  )  2.72  0.46  1.46 ! ub+1 
assign ( resid   2 and name H3'  )( resid   2 and name H1'  )  4.48  0.77  0.72  
assign ( resid   2 and name H3'  )( resid   2 and name H5'' )  2.79  0.40  0.40  
assign ( resid   2 and name H4'  )( resid   2 and name H2'  )  4.30  0.68  0.68  
assign ( resid   2 and name H4'  )( resid   2 and name H2'' )  3.85  0.36  0.36  
assign ( resid   3 and name H5   )( resid   2 and name H2'  )  3.27  0.29  0.29  
assign ( resid   3 and name H5   )( resid   2 and name H2'' )  2.95  0.30  0.30  
assign ( resid   3 and name H6   )( resid   2 and name H3'  )  4.80  0.30  0.30 ! man  
assign ( resid   3 and name H2'  )( resid   3 and name H6   )  2.35  0.30  0.30  
assign (( resid   4 and name H2'  ) or ( resid   4 and name H2'' )) 
                                  ( resid   4 and name H4'  )  3.46  0.30  0.30 
assign (( resid   5 and name H2'  ) or ( resid   5 and name H2'' )) 
                                  ( resid   5 and name H3'  )  2.26  0.30  0.30 
assign (( resid   5 and name H2'  ) or ( resid   5 and name H2'' )) 
                                  ( resid   5 and name H4'  )  3.58  0.30  0.30 
assign ( resid   5 and name H8   )( resid   5 and name H1'  )  4.20  0.69  0.69  
assign ( resid   6 and name H6   )( resid   5 and name H1'  )  5.43  1.36 -0.23  
assign ( resid   6 and name H2'  )( resid   6 and name H6   )  2.47  0.20  0.30  
assign ( resid   6 and name H3'  )( resid   6 and name H6   )  3.96  0.62  0.25 ! -1 
assign ( resid   6 and name H5'' )( resid   6 and name H6   )  3.77  0.61  0.61  
assign ( resid   6 and name H5'' )( resid   7 and name H8   )  3.47  0.30  0.30  
assign ( resid   7 and name H8   )( resid   6 and name H2'  )  3.70  0.30  0.30  
assign ( resid   7 and name H2'  )( resid   7 and name H8   )  2.32  0.32  0.32  
assign ( resid   7 and name H2'' )( resid   7 and name H8   )  3.20  0.50  0.70 ! ub+0.2 
assign ( resid   7 and name H3'  )( resid   7 and name H5'  )  3.77  0.46  0.46  
assign ( resid   7 and name H4'  )( resid   7 and name H2'' )  3.89  0.31  0.31 ! +0.5 
assign ( resid   7 and name H5'' )( resid   7 and name H3'  )  2.90  0.30  0.30  
assign ( resid   9 and name H2'  )( resid   9 and name H1'  )  2.75  0.30  0.30  
assign ( resid   9 and name H2'' )( resid   9 and name H1'  )  2.30  0.30  0.30  
assign ( resid  10 and name H5   )( resid   9 and name H6   )  4.33  0.36  0.36  
assign ( resid  10 and name H6   )( resid   9 and name H2'  )  3.71  0.30  0.30 ! +0.5 
assign ( resid  10 and name H2'' )( resid  10 and name H6   )  2.96  0.22  1.22 ! ub+1.0 
assign ( resid  10 and name H4'  )( resid  10 and name H1'  )  2.66  0.30  1.30 ! ub+1.0 
assign ( resid  10 and name H4'  )( resid  10 and name H2'' )  3.73  0.45  0.45  
assign ( resid  11 and name H8   )( resid  10 and name H3'  )  4.50  0.30  0.30  
assign ( resid  11 and name H3'  )( resid  11 and name H1'  )  4.08  0.60  0.60  
assign ( resid  11 and name H4'  )( resid  11 and name H2'  )  3.46  0.30  0.30  
assign ( resid  11 and name H4'  )( resid  11 and name H2'' )  3.65  0.30  0.30  
assign ( resid  12 and name H5   )( resid  11 and name H2'  )  3.35  0.30  0.30  
assign ( resid  12 and name H5   )( resid  11 and name H2'' )  3.04  0.30  0.30  
assign ( resid  12 and name H6   )( resid  11 and name H3'  )  4.80  0.30  0.30 ! man 
assign ( resid  12 and name H2'  )( resid  12 and name H6   )  2.44  0.30  0.30  
assign ( resid  12 and name H2'' )( resid  12 and name H1'  )  2.33  0.30  0.30  
assign ( resid  13 and name H8   )( resid  12 and name H3'  )  4.50  0.25  0.25  


! Class 3 Distance Restraints

assign ( resid   1 and name H4'  )( resid   1 and name H6   )  5.20  0.60  0.00  
assign ( resid   2 and name H5'' )( resid   1 and name H1'  )  3.96  0.97  0.97  
assign ( resid   2 and name H2'  )( resid   2 and name H1'  )  2.80  0.21  0.21 ! +0.4 
assign ( resid   2 and name H2'  )( resid   2 and name H8   )  2.421  0.30  0.30  
assign ( resid   2 and name H2'' )( resid   2 and name H1'  )  2.30  0.30  0.30  
assign ( resid   2 and name H2'' )( resid   2 and name H8   )  3.53  0.30  0.30 ! +.8 
assign ( resid   3 and name H5'' )( resid   2 and name H1'  )  3.71  0.46  0.96 ! ub+0.5 
assign ( resid   3 and name H6   )( resid   2 and name H1'  )  3.26  0.30  0.30  
assign ( resid   3 and name H6   )( resid   2 and name H2'  )  3.00  0.30  1.00 ! ub+0.5 
assign ( resid   3 and name H6   )( resid   2 and name H2'' )  2.66  0.50  0.30 ! lb-0.2 
assign ( resid   3 and name H2'' )( resid   3 and name H1'  )  2.29  0.30  0.30  
assign ( resid   3 and name H3'  )( resid   3 and name H1'  )  4.02  0.44  0.43  
assign ( resid   3 and name H3'  )( resid   3 and name H2'  )  2.38  0.30  0.30  
assign ( resid   3 and name H3'  )( resid   3 and name H6   )  3.46  0.30  0.30  
assign ( resid   3 and name H4'  )( resid   3 and name H1'  )  2.79  0.30  1.30 ! ub+1.0 
assign ( resid   3 and name H4'  )( resid   3 and name H2'' )  3.69  0.30  0.30 ! +0.6 
assign ( resid   3 and name H4'  )( resid   3 and name H6   )  4.84  0.37  0.36  
assign ( resid   3 and name H6   )( resid   3 and name H1'  )  3.63  0.30  0.30  
assign ( resid   3 and name H6   )( resid   3 and name H5'  )  3.94  0.30  0.30  
assign ( resid   3 and name H6   )( resid   3 and name H5'' )  4.35  0.44  0.43  
assign ( resid   4 and name H5'  )( resid   3 and name H1'  )  4.04  0.67  0.67  
assign ( resid   4 and name H5'' )( resid   4 and name H1'  )  4.85  0.30  0.30 ! +1.5 
assign (( resid   4 and name H2'  ) or ( resid   4 and name H2'' )) 
                                  ( resid   5 and name H8   )  3.78  0.30  0.30 
assign (( resid   5 and name H2'  ) or ( resid   5 and name H2'' )) 
                                  ( resid   5 and name H8   )  2.77  0.30  0.30 
assign (( resid   5 and name H2'  ) or ( resid   5 and name H2'' )) 
                                  ( resid   6 and name H4'  )  5.38  0.38  0.38 
assign (( resid   5 and name H2'  ) or ( resid   5 and name H2'' )) 
                                  ( resid   6 and name H5'' )  4.00  0.40  0.40 
assign ( resid   6 and name H2'' )( resid   6 and name H4'  )  4.30  0.37  0.38  
assign ( resid   6 and name H2'' )( resid   6 and name H6   )  3.53  0.30  0.40 ! +1 
assign ( resid   7 and name H8   )( resid   6 and name H2'' )  3.44  0.30  0.30 ! +0.5 
assign ( resid   7 and name H2'' )( resid   7 and name H1'  )  1.93  0.32  0.32  
assign ( resid   7 and name H8   )( resid   7 and name H5'  )  5.00  1.23  0.20  
assign ( resid   8 and name H5'' )( resid   7 and name H1'  )  3.92  1.03  1.28  
assign ( resid   8 and name H6   )( resid   7 and name H1'  )  3.93  1.09  1.09  
assign ( resid   8 and name H6   )( resid   7 and name H2'' )  2.30  0.36  0.37  
assign ( resid   8 and name H2'' )( resid   8 and name H1'  )  2.26  0.30  0.30  
assign ( resid   8 and name H2'' )( resid   8 and name H6   )  2.72  0.66  1.16 ! ub+0.5 
assign ( resid   8 and name H6   )( resid   8 and name H5'' )  4.69  0.73  0.31  
assign ( resid   8 and name H4'  )( resid   9 and name H1'  )  3.62  0.33  0.33  
assign ( resid   8 and name H4'  )( resid   9 and name H5   )  3.63  0.30  0.60 ! ub+0.3 
assign ( resid   9 and name H1'  )( resid   8 and name H5'  )  3.58  0.53  0.54  
assign ( resid   9 and name H2'  )( resid   9 and name H5   )  4.24  1.32  0.96  
! assign ( resid   9 and name H2'' )( resid   9 and name H5   )  4.02  0.44  0.44  
assign ( resid   9 and name H3'  )( resid   9 and name H2'' )  3.44  0.90  0.40 ! lb-0.5  
assign ( resid   9 and name H4'  )( resid   9 and name H2'' )  3.61  0.30  0.30  
assign ( resid   9 and name H5'' )( resid   9 and name H5   )  4.51  0.49  0.49  
assign ( resid  10 and name H2'' )( resid  10 and name H5   )  5.59  0.83 -0.39  
assign ( resid  11 and name H5'' )( resid  10 and name H1'  )  4.50  0.70  0.70 ! man 
assign ( resid  11 and name H2'  )( resid  11 and name H1'  )  2.40  0.30  0.80 ! ub+0.5 
assign ( resid  11 and name H2'  )( resid  11 and name H8   )  2.47  0.30  0.30  
assign ( resid  11 and name H2'' )( resid  11 and name H1'  )  2.24  0.30  0.30  
assign ( resid  11 and name H2'' )( resid  11 and name H8   )  3.71  0.30  0.30 ! +1 
assign ( resid  11 and name H4'  )( resid  11 and name H1'  )  3.09  0.30  0.30  
assign ( resid  11 and name H5'  )( resid  11 and name H8   )  4.98  1.09  0.22  
assign ( resid  11 and name H8   )( resid  11 and name H5'' )  4.16  0.35  0.35  
assign ( resid  12 and name H5'' )( resid  11 and name H1'  )  4.15  1.08  1.05  
assign ( resid  12 and name H6   )( resid  11 and name H1'  )  3.52  0.30  0.30  
assign ( resid  12 and name H6   )( resid  11 and name H2'  )  3.75  0.30  0.30 !1.0 
assign ( resid  12 and name H6   )( resid  11 and name H2'' )  2.64  0.30  0.30  
assign ( resid  12 and name H2'' )( resid  12 and name H6   )  2.72  0.30  0.80 ! ub+0.5 
assign ( resid  12 and name H3'  )( resid  12 and name H1'  )  3.83  0.30  0.30  
assign ( resid  12 and name H3'  )( resid  12 and name H2'  )  2.43  0.30  0.30  
assign ( resid  12 and name H3'  )( resid  12 and name H6   )  3.42  0.30  0.30  
assign ( resid  12 and name H4'  )( resid  12 and name H1'  )  2.77  0.30  1.30 ! ub+1.0 
assign ( resid  12 and name H6   )( resid  12 and name H1'  )  3.74  0.30  0.30  
assign ( resid  13 and name H2'  )( resid  13 and name H8   )  2.37  0.10  0.30  
assign ( resid  13 and name H2'' )( resid  13 and name H1'  )  2.40  0.30  0.30  
assign ( resid  13 and name H3'  )( resid  13 and name H2'  )  2.48  0.30  0.30 ! -0.5 
assign ( resid  13 and name H3'  )( resid  13 and name H2'' )  2.64  0.30  0.30 ! -0.8
assign ( resid  13 and name H4'  )( resid  13 and name H2'  )  4.05  0.69  0.70  
assign ( resid  13 and name H4'  )( resid  13 and name H2'' )  3.78  0.30  0.30 ! +0.5 
assign ( resid  13 and name H4'  )( resid  13 and name H3'  )  2.72  0.72  0.73 ! -1.5 


! Class 4 Distance Restraints

assign ( resid   2 and name H4'  )( resid   2 and name H1'  )  2.77  0.30  1.00 ! ub+0.7 
assign ( resid   2 and name H4'  )( resid   2 and name H3'  )  2.33  0.30  0.60 ! ub+0.3
assign ( resid   3 and name H5'  )( resid   2 and name H1'  )  2.93  0.30  0.30  
assign ( resid   3 and name H3'  )( resid   3 and name H2'' )  2.74  0.30  0.30  
assign ( resid   5 and name H5'  )( resid   4 and name H1'  )  4.86  1.10  0.34  
assign ( resid   5 and name H8   )( resid   5 and name H5'  )  4.60  0.53  0.53  
assign ( resid   6 and name H3'  )( resid   6 and name H2'  )  2.45  0.30  0.30  
assign ( resid   7 and name H3'  )( resid   7 and name H1'  )  4.71  1.12  0.49 ! lb-0.5 
assign ( resid   7 and name H4'  )( resid   7 and name H1'  )  2.88  0.30  0.80 ! ub+0.5 
assign ( resid   9 and name H3'  )( resid   9 and name H2'  )  2.83  0.60  0.30 ! lb-0.6 
assign ( resid   9 and name H4'  )( resid   9 and name H3'  )  2.62  1.22  0.58 ! -2 
assign ( resid   9 and name H5'  )( resid   9 and name H3'  )  3.06  0.60  0.80 ! ub+0.5 
assign ( resid   9 and name H5'' )( resid   9 and name H3'  )  3.46  0.88  0.39 ! lb-0.5
assign ( resid   9 and name H6   )( resid   9 and name H1'  )  3.42  0.34  0.34  
assign ( resid  10 and name H5   )( resid   9 and name H2'  )  3.09  0.30  0.30  
assign ( resid  10 and name H4'  )( resid  10 and name H3'  )  2.37  0.30  0.60 ! ub+0.3 
assign (( resid  10 and name H5'  ) or ( resid  10 and name H5'' )) 
                                  ( resid  10 and name H1'  )  4.71  0.98  0.99 
assign (( resid  10 and name H5'  ) or ( resid  10 and name H5'' )) 
                                  ( resid  10 and name H3'  )  3.08  0.30  0.30 
assign ( resid  12 and name H5'  )( resid  11 and name H1'  )  3.00  0.30  0.30  
assign ( resid  12 and name H4'  )( resid  12 and name H2'' )  3.33  0.37  0.86 ! ub+0.5 
assign ( resid  12 and name H4'  )( resid  12 and name H6   )  3.93  0.59  1.09 ! ub+0.5 
assign ( resid  12 and name H6   )( resid  12 and name H5'' )  5.17  1.54  0.04  
assign ( resid  13 and name H8   )( resid  12 and name H2'' )  3.29  1.20  0.30 ! lb-1.0 
assign ( resid  13 and name H2'' )( resid  13 and name H8   )  3.10  0.33  0.83  
assign (( resid  13 and name H5'  ) or ( resid  13 and name H5'' )) 
                                  ( resid  13 and name H3'  )  3.62  1.28  0.78 ! lb-0.5
! assign ( resid   3 and name H5'' )( resid   2 and name H2'  )  4.42  1.30  0.78  
assign ( resid   3 and name H5'' )( resid   2 and name H2'' )  4.10  0.67  0.67  
! assign ( resid  12 and name H5'' )( resid  11 and name H2'  )  4.35  1.18  0.85  
assign ( resid  12 and name H5'' )( resid  11 and name H2'' )  3.95  0.65  0.65  



! Base Pairing Distance Restraints

assign (resid  1 and name n4) (resid 13 and name o6) 2.91 0.05 0.05 
assign (resid  1 and name n3) (resid 13 and name n1) 2.95 0.05 0.05
assign (resid  1 and name o2) (resid 13 and name n2) 2.86 0.05 0.05
assign (resid  1 and name n3) (resid 13 and name n2) 3.65 0.05 0.05 
assign (resid  1 and name o2) (resid 13 and name o6) 5.42 0.05 0.05
assign (resid  2 and name o6) (resid 12 and name n4) 2.91 0.05 0.05 
assign (resid  2 and name n1) (resid 12 and name n3) 2.95 0.05 0.05
assign (resid  2 and name n2) (resid 12 and name o2) 2.86 0.05 0.05
assign (resid  2 and name n2) (resid 12 and name n3) 3.65 0.05 0.05 
assign (resid  2 and name o6) (resid 12 and name o2) 5.42 0.05 0.05
assign (resid  3 and name n4) (resid 11 and name o6) 2.91 0.05 0.05 
assign (resid  3 and name n3) (resid 11 and name n1) 2.95 0.05 0.05
assign (resid  3 and name o2) (resid 11 and name n2) 2.86 0.05 0.05
assign (resid  3 and name n3) (resid 11 and name n2) 3.65 0.05 0.05 
assign (resid  3 and name o2) (resid 11 and name o6) 5.42 0.05 0.05
assign (resid  4 and name o6) (resid 10 and name n4) 2.91 0.05 0.05 
assign (resid  4 and name n1) (resid 10 and name n3) 2.95 0.05 0.05
assign (resid  4 and name n2) (resid 10 and name o2) 2.86 0.05 0.05
assign (resid  4 and name n2) (resid 10 and name n3) 3.65 0.05 0.05 
assign (resid  4 and name o6) (resid 10 and name o2) 5.42 0.05 0.05
assign (resid  5 and name o6) (resid  9 and name n4) 2.91 0.10 0.10 
assign (resid  5 and name n1) (resid  9 and name n3) 2.95 0.10 0.10
assign (resid  5 and name n2) (resid  9 and name o2) 2.86 0.10 0.10
assign (resid  5 and name n2) (resid  9 and name n3) 3.65 0.10 0.10 
assign (resid  5 and name o6) (resid  9 and name o2) 5.42 0.10 0.10


! Gamma and Epsilon Backbone Dihedral Angle Restraints

set message=off echo=off end
! backbone epsilon angles
assign  (resid  1 and name  C4') (resid  1 and name  C3')
        (resid  1 and name  O3') (resid  2 and name   P ) 40.0 -157.0 5.0 2
assign  (resid  2 and name  C4') (resid  2 and name  C3')
        (resid  2 and name  O3') (resid  3 and name   P ) 40.0 -166.0 5.0 2
assign  (resid  3 and name  C4') (resid  3 and name  C3')
        (resid  3 and name  O3') (resid  4 and name   P ) 40.0 -158.0 5.0 2
assign  (resid  4 and name  C4') (resid  4 and name  C3')
        (resid  4 and name  O3') (resid  5 and name   P ) 40.0 -159.5 5.0 2
assign  (resid  5 and name  C4') (resid  5 and name  C3')
        (resid  5 and name  O3') (resid  6 and name   P ) 40.0 -155.5 5.0 2
assign  (resid  6 and name  C4') (resid  6 and name  C3')
        (resid  6 and name  O3') (resid  7 and name   P ) 40.0 -151.0 5.0 2
assign  (resid  7 and name  C4') (resid  7 and name  C3')
        (resid  7 and name  O3') (resid  8 and name   P ) 40.0 -161.5 5.0 2
assign  (resid  8 and name  C4') (resid  8 and name  C3')
        (resid  8 and name  O3') (resid  9 and name   P ) 40.0 -147.5 5.0 2
assign  (resid  9 and name  C4') (resid  9 and name  C3')
        (resid  9 and name  O3') (resid 10 and name   P ) 40.0 -161.0 5.0 2
assign  (resid 10 and name  C4') (resid 10 and name  C3')
        (resid 10 and name  O3') (resid 11 and name   P ) 40.0 -158.0 5.0 2
assign  (resid 11 and name  C4') (resid 11 and name  C3')
        (resid 11 and name  O3') (resid 12 and name   P ) 40.0 -164.5 5.0 2
assign  (resid 12 and name  C4') (resid 12 and name  C3')
        (resid 12 and name  O3') (resid 13 and name   P ) 40.0 -157.0 5.0 2
! backbone zeta angles
assign  (resid  1 and name  C3') (resid  1 and name  O3')
        (resid  2 and name   P ) (resid  2 and name  O5') 40.0 -124.0 5.0 2
assign  (resid  2 and name  C3') (resid  2 and name  O3')
        (resid  3 and name   P ) (resid  3 and name  O5') 40.0 -113.0 5.0 2
assign  (resid  3 and name  C3') (resid  3 and name  O3')
        (resid  4 and name   P ) (resid  4 and name  O5') 40.0 -123.0 5.0 2
assign  (resid  4 and name  C3') (resid  4 and name  O3')
        (resid  5 and name   P ) (resid  5 and name  O5') 40.0 -121.0 10.0 2
assign  (resid  5 and name  C3') (resid  5 and name  O3')
        (resid  6 and name   P ) (resid  6 and name  O5') 40.0 -126.0 10.0 2
assign  (resid  9 and name  C3') (resid  9 and name  O3')
        (resid 10 and name   P ) (resid 10 and name  O5') 40.0 -119.0 10.0 2
assign  (resid 10 and name  C3') (resid 10 and name  O3')
        (resid 11 and name   P ) (resid 11 and name  O5') 40.0 -123.0 5.0 2
assign  (resid 11 and name  C3') (resid 11 and name  O3')
        (resid 12 and name   P ) (resid 12 and name  O5') 40.0 -115.0 5.0 2
assign  (resid 12 and name  C3') (resid 12 and name  O3')
        (resid 13 and name   P ) (resid 13 and name  O5') 40.0 -121.0 5.0 2
! backbone gamma angles
assign  (resid  1 and name  O5') (resid  1 and name  C5')
        (resid  1 and name  C4') (resid  1 and name  C3') 40.0   60.0 60.0 2
assign  (resid  2 and name  O5') (resid  2 and name  C5')
        (resid  2 and name  C4') (resid  2 and name  C3') 40.0   60.0 40.0 2
assign  (resid  3 and name  O5') (resid  3 and name  C5')
        (resid  3 and name  C4') (resid  3 and name  C3') 40.0   60.0 40.0 2
assign  (resid  4 and name  O5') (resid  4 and name  C5')
        (resid  4 and name  C4') (resid  4 and name  C3') 40.0   60.0 40.0 2
assign  (resid  5 and name  O5') (resid  5 and name  C5')
        (resid  5 and name  C4') (resid  5 and name  C3') 40.0   60.0 40.0 2
assign  (resid  6 and name  O5') (resid  6 and name  C5')
        (resid  6 and name  C4') (resid  6 and name  C3') 40.0   60.0 40.0 2
assign  (resid  7 and name  O5') (resid  7 and name  C5')
        (resid  7 and name  C4') (resid  7 and name  C3') 40.0   60.0 40.0 2
assign  (resid  8 and name  O5') (resid  8 and name  C5')
        (resid  8 and name  C4') (resid  8 and name  C3') 40.0   60.0 40.0 2
assign  (resid  9 and name  O5') (resid  9 and name  C5')
        (resid  9 and name  C4') (resid  9 and name  C3') 40.0  180.0 90.0 2
assign  (resid 10 and name  O5') (resid 10 and name  C5')
        (resid 10 and name  C4') (resid 10 and name  C3') 40.0   60.0 40.0 2
assign  (resid 11 and name  O5') (resid 11 and name  C5')
        (resid 11 and name  C4') (resid 11 and name  C3') 40.0   60.0 40.0 2
assign  (resid 12 and name  O5') (resid 12 and name  C5')
        (resid 12 and name  C4') (resid 12 and name  C3') 40.0   60.0 40.0 2
assign  (resid 13 and name  O5') (resid 13 and name  C5')
        (resid 13 and name  C4') (resid 13 and name  C3') 40.0   60.0 40.0 2
 
set message=on echo=on end


! Sugar Dihedral Angle Restraints

set message=off echo=off end
 assign (resid  1 and name C4') (resid  1 and name O4') 
        (resid  1 and name C1') (resid  1 and name C2')  10.0  -14.0  15.0  2 
 assign (resid  1 and name O4') (resid  1 and name C1') 
        (resid  1 and name C2') (resid  1 and name C3')  10.0   31.0   9.0  2 
 assign (resid  1 and name C1') (resid  1 and name C2') 
        (resid  1 and name C3') (resid  1 and name C4')  10.0  -37.0   1.5  2 
 assign (resid  1 and name C2') (resid  1 and name C3') 
        (resid  1 and name C4') (resid  1 and name O4')  10.0   28.0  10.0  2 
 assign (resid  1 and name C3') (resid  1 and name C4') 
        (resid  1 and name O4') (resid  1 and name C1')  10.0   -9.0  16.0  2 
 assign (resid  2 and name C4') (resid  2 and name O4') 
        (resid  2 and name C1') (resid  2 and name C2')  10.0  -19.0  13.0  2 
 assign (resid  2 and name O4') (resid  2 and name C1') 
        (resid  2 and name C2') (resid  2 and name C3')  10.0   34.0   6.0  2 
 assign (resid  2 and name C1') (resid  2 and name C2') 
        (resid  2 and name C3') (resid  2 and name C4')  10.0  -36.0   4.0  2 
 assign (resid  2 and name C2') (resid  2 and name C3') 
        (resid  2 and name C4') (resid  2 and name O4')  10.0   24.0  12.0  2 
 assign (resid  2 and name C3') (resid  2 and name C4') 
        (resid  2 and name O4') (resid  2 and name C1')  10.0   -3.0  15.0  2 
 assign (resid  3 and name C4') (resid  3 and name O4') 
        (resid  3 and name C1') (resid  3 and name C2')  10.0  -19.0  18.5  2 
 assign (resid  3 and name O4') (resid  3 and name C1') 
        (resid  3 and name C2') (resid  3 and name C3')  10.0   31.5   7.5  2 
 assign (resid  3 and name C1') (resid  3 and name C2') 
        (resid  3 and name C3') (resid  3 and name C4')  10.0  -32.0   6.0  2 
 assign (resid  3 and name C2') (resid  3 and name C3') 
        (resid  3 and name C4') (resid  3 and name O4')  10.0   20.5  17.5  2 
 assign (resid  3 and name C3') (resid  3 and name C4') 
        (resid  3 and name O4') (resid  3 and name C1')  10.0   -1.5  22.5  2 
 assign (resid  4 and name C4') (resid  4 and name O4') 
        (resid  4 and name C1') (resid  4 and name C2')  10.0  -18.0  19.0  2 
 assign (resid  4 and name O4') (resid  4 and name C1') 
        (resid  4 and name C2') (resid  4 and name C3')  10.0   30.5   8.5  2 
 assign (resid  4 and name C1') (resid  4 and name C2') 
        (resid  4 and name C3') (resid  4 and name C4')  10.0  -32.0   6.0  2 
 assign (resid  4 and name C2') (resid  4 and name C3') 
        (resid  4 and name C4') (resid  4 and name O4')  10.0   20.5  17.5  2 
 assign (resid  4 and name C3') (resid  4 and name C4') 
        (resid  4 and name O4') (resid  4 and name C1')  10.0   -2.0  23.0  2 
 assign (resid  5 and name C4') (resid  5 and name O4') 
        (resid  5 and name C1') (resid  5 and name C2')  10.0  -18.0  20.5  2 
 assign (resid  5 and name O4') (resid  5 and name C1') 
        (resid  5 and name C2') (resid  5 and name C3')  10.0   29.5   8.5  2 
 assign (resid  5 and name C1') (resid  5 and name C2') 
        (resid  5 and name C3') (resid  5 and name C4')  10.0  -30.0   7.5  2 
 assign (resid  5 and name C2') (resid  5 and name C3') 
        (resid  5 and name C4') (resid  5 and name O4')  10.0   19.0  20.0  2 
 assign (resid  5 and name C3') (resid  5 and name C4') 
        (resid  5 and name O4') (resid  5 and name C1')  10.0   -0.5  25.5  2 
 assign (resid  6 and name C4') (resid  6 and name O4') 
        (resid  6 and name C1') (resid  6 and name C2')  10.0  -16.0  16.0  2 
 assign (resid  6 and name O4') (resid  6 and name C1') 
        (resid  6 and name C2') (resid  6 and name C3')  10.0   32.0   8.0  2 
 assign (resid  6 and name C1') (resid  6 and name C2') 
        (resid  6 and name C3') (resid  6 and name C4')  10.0  -35.0   3.0  2 
 assign (resid  6 and name C2') (resid  6 and name C3') 
        (resid  6 and name C4') (resid  6 and name O4')  10.0   25.0  13.0  2 
 assign (resid  6 and name C3') (resid  6 and name C4') 
        (resid  6 and name O4') (resid  6 and name C1')  10.0   -6.0  18.0  2 
 assign (resid  7 and name C4') (resid  7 and name O4') 
        (resid  7 and name C1') (resid  7 and name C2')  10.0  -11.0  21.0  2 
 assign (resid  7 and name O4') (resid  7 and name C1') 
        (resid  7 and name C2') (resid  7 and name C3')  10.0   27.5  12.5  2 
 assign (resid  7 and name C1') (resid  7 and name C2') 
        (resid  7 and name C3') (resid  7 and name C4')  10.0  -34.0   0.5  2 
 assign (resid  7 and name C2') (resid  7 and name C3') 
        (resid  7 and name C4') (resid  7 and name O4')  10.0   27.0  13.0  2 
 assign (resid  7 and name C3') (resid  7 and name C4') 
        (resid  7 and name O4') (resid  7 and name C1')  10.0  -10.0  21.0  2 
 assign (resid  8 and name C4') (resid  8 and name O4') 
        (resid  8 and name C1') (resid  8 and name C2')  10.0  -16.0  16.5  2 
 assign (resid  8 and name O4') (resid  8 and name C1') 
        (resid  8 and name C2') (resid  8 and name C3')  10.0   31.0   9.0  2 
 assign (resid  8 and name C1') (resid  8 and name C2') 
        (resid  8 and name C3') (resid  8 and name C4')  10.0  -35.0   3.0  2 
 assign (resid  8 and name C2') (resid  8 and name C3') 
        (resid  8 and name C4') (resid  8 and name O4')  10.0   25.0  13.0  2 
 assign (resid  8 and name C3') (resid  8 and name C4') 
        (resid  8 and name O4') (resid  8 and name C1')  10.0   -6.5  18.5  2 
 assign (resid  9 and name C4') (resid  9 and name O4') 
        (resid  9 and name C1') (resid  9 and name C2')  10.0  -14.0  18.0  2 
 assign (resid  9 and name O4') (resid  9 and name C1') 
        (resid  9 and name C2') (resid  9 and name C3')  10.0   30.0  10.0  2 
 assign (resid  9 and name C1') (resid  9 and name C2') 
        (resid  9 and name C3') (resid  9 and name C4')  10.0  -35.0   2.5  2 
 assign (resid  9 and name C2') (resid  9 and name C3') 
        (resid  9 and name C4') (resid  9 and name O4')  10.0   25.5  13.5  2 
 assign (resid  9 and name C3') (resid  9 and name C4') 
        (resid  9 and name O4') (resid  9 and name C1')  10.0   -7.5  19.5  2 
 assign (resid 10 and name C4') (resid 10 and name O4') 
        (resid 10 and name C1') (resid 10 and name C2')  10.0  -20.0  18.5  2 
 assign (resid 10 and name O4') (resid 10 and name C1') 
        (resid 10 and name C2') (resid 10 and name C3')  10.0   31.5   6.5  2 
 assign (resid 10 and name C1') (resid 10 and name C2') 
        (resid 10 and name C3') (resid 10 and name C4')  10.0  -31.0   7.5  2 
 assign (resid 10 and name C2') (resid 10 and name C3') 
        (resid 10 and name C4') (resid 10 and name O4')  10.0   18.5  19.5  2 
 assign (resid 10 and name C3') (resid 10 and name C4') 
        (resid 10 and name O4') (resid 10 and name C1')  10.0    1.0  23.0  2 
 assign (resid 11 and name C4') (resid 11 and name O4') 
        (resid 11 and name C1') (resid 11 and name C2')  10.0  -19.0  13.0  2 
 assign (resid 11 and name O4') (resid 11 and name C1') 
        (resid 11 and name C2') (resid 11 and name C3')  10.0   34.0   6.0  2 
 assign (resid 11 and name C1') (resid 11 and name C2') 
        (resid 11 and name C3') (resid 11 and name C4')  10.0  -37.0   3.5  2 
 assign (resid 11 and name C2') (resid 11 and name C3') 
        (resid 11 and name C4') (resid 11 and name O4')  10.0   25.0  11.0  2 
 assign (resid 11 and name C3') (resid 11 and name C4') 
        (resid 11 and name O4') (resid 11 and name C1')  10.0   -3.5  14.5  2 
 assign (resid 12 and name C4') (resid 12 and name O4') 
        (resid 12 and name C1') (resid 12 and name C2')  10.0   -5.0  26.0  2 
 assign (resid 12 and name O4') (resid 12 and name C1') 
        (resid 12 and name C2') (resid 12 and name C3')  10.0   21.5  18.5  2 
 assign (resid 12 and name C1') (resid 12 and name C2') 
        (resid 12 and name C3') (resid 12 and name C4')  10.0  -30.0   4.0  2 
 assign (resid 12 and name C2') (resid 12 and name C3') 
        (resid 12 and name C4') (resid 12 and name O4')  10.0   27.0  12.0  2 
 assign (resid 12 and name C3') (resid 12 and name C4') 
        (resid 12 and name O4') (resid 12 and name C1')  10.0  -14.0  23.5  2 
 assign (resid 13 and name C4') (resid 13 and name O4') 
        (resid 13 and name C1') (resid 13 and name C2')  10.0  -17.0  16.0  2 
 assign (resid 13 and name O4') (resid 13 and name C1') 
        (resid 13 and name C2') (resid 13 and name C3')  10.0   32.5   7.5  2 
 assign (resid 13 and name C1') (resid 13 and name C2') 
        (resid 13 and name C3') (resid 13 and name C4')  10.0  -35.0   3.0  2 
 assign (resid 13 and name C2') (resid 13 and name C3') 
        (resid 13 and name C4') (resid 13 and name O4')  10.0   24.5  13.5  2 
 assign (resid 13 and name C3') (resid 13 and name C4') 
        (resid 13 and name O4') (resid 13 and name C1')  10.0   -4.0  18.0  2 
 
set message=on echo=on end




! Base Pair Planarity Restraints

set message=off echo=off end
 ! base pair planarity
assign  (resid 13 and name  C2 ) (resid 13 and name  N1 )
        (resid  1 and name  N3 ) (resid  1 and name  C2 ) 40.0    0.0 5.0 2
assign  (resid 13 and name  C2 ) (resid 13 and name  N1 )
        (resid  1 and name  N3 ) (resid  1 and name  C4 ) 40.0  180.0 5.0 2
assign  (resid  2 and name  C2 ) (resid  2 and name  N1 )
        (resid 12 and name  N3 ) (resid 12 and name  C2 ) 40.0    0.0 5.0 2
assign  (resid  2 and name  C2 ) (resid  2 and name  N1 )
        (resid 12 and name  N3 ) (resid 12 and name  C4 ) 40.0  180.0 5.0 2
assign  (resid 11 and name  C2 ) (resid 11 and name  N1 )
        (resid  3 and name  N3 ) (resid  3 and name  C2 ) 40.0    0.0 5.0 2
assign  (resid 11 and name  C2 ) (resid 11 and name  N1 )
        (resid  3 and name  N3 ) (resid  3 and name  C4 ) 40.0  180.0 5.0 2
assign  (resid  4 and name  C2 ) (resid  4 and name  N1 )
        (resid 10 and name  N3 ) (resid 10 and name  C2 ) 40.0    0.0 5.0 2
assign  (resid  4 and name  C2 ) (resid  4 and name  N1 )
        (resid 10 and name  N3 ) (resid 10 and name  C4 ) 40.0  180.0 5.0 2
assign  (resid  5 and name  C2 ) (resid  5 and name  N1 )
        (resid  9 and name  N3 ) (resid  9 and name  C2 ) 40.0    0.0 5.0 2
assign  (resid  5 and name  C2 ) (resid  5 and name  N1 )
        (resid  9 and name  N3 ) (resid  9 and name  C4 ) 40.0  180.0 5.0 2
 
set message=on echo=on end



  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1          H5'         C   1   2.876 -18.828  14.795
    2   2H5*    C   1          H5''        C   1   2.914 -18.832  16.570
    3    H4*    C   1           H4'        C   1   4.855 -17.618  15.627
    4    H3*    C   1           H3'        C   1   3.275 -16.768  17.703
    5    H1*    C   1           H1'        C   1   4.278 -14.279  14.907
    6   1H4     C   1          H41         C   1  -0.359 -11.936  11.209
    7   2H4     C   1          H42         C   1  -1.526 -13.066  11.855
    8    H5     C   1           H5         C   1  -0.982 -14.724  13.508
    9    H6     C   1           H6         C   1   0.792 -15.671  14.895
   10    H5T    C   1           H5T        C   1   1.408 -17.120  16.529
   11   1H2*    C   1          H2'         C   1   1.921 -15.290  16.521
   12   2H2*    C   1          H2''        C   1   3.251 -14.182  16.993
   13   1H5*    G   2          H5'         G   2   7.052 -14.302  16.841
   14   2H5*    G   2          H5''        G   2   7.925 -13.759  18.280
   15    H4*    G   2           H4'        G   2   8.071 -12.043  16.578
   16    H3*    G   2           H3'        G   2   7.126 -11.582  19.176
   17    H1*    G   2           H1'        G   2   5.803  -9.835  16.045
   18    H8     G   2           H8         G   2   3.106 -12.036  17.778
   19    H1     G   2           H1         G   2   1.008  -8.713  12.765
   20   1H2     G   2          H21         G   2   4.328  -7.687  12.446
   21   2H2     G   2          H22         G   2   2.691  -7.597  11.835
   22   1H2*    G   2          H2'         G   2   4.921 -11.142  18.616
   23   2H2*    G   2          H2''        G   2   5.602  -9.508  18.343
   24   1H5*    C   3          H5'         C   3   8.321  -8.165  16.432
   25   2H5*    C   3          H5''        C   3   9.425  -7.054  17.256
   26    H4*    C   3           H4'        C   3   8.307  -5.754  15.614
   27    H3*    C   3           H3'        C   3   7.985  -5.186  18.353
   28    H1*    C   3           H1'        C   3   5.149  -4.859  15.701
   29   1H4     C   3          H41         C   3   0.616  -9.042  18.162
   30   2H4     C   3          H42         C   3  -0.121  -8.209  16.812
   31    H5     C   3           H5         C   3   2.892  -8.664  18.864
   32    H6     C   3           H6         C   3   4.965  -7.447  18.393
   33   1H2*    C   3          H2'         C   3   5.744  -5.579  18.556
   34   2H2*    C   3          H2''        C   3   5.596  -3.973  17.783
   35   1H5*    G   4          H5'         G   4   7.228  -1.686  15.308
   36   2H5*    G   4          H5''        G   4   7.909  -0.171  15.935
   37    H4*    G   4           H4'        G   4   5.819   0.192  14.639
   38    H3*    G   4           H3'        G   4   6.474   1.259  17.167
   39    H1*    G   4           H1'        G   4   2.914   0.142  16.077
   40    H8     G   4           H8         G   4   4.551  -2.096  18.824
   41    H1     G   4           H1         G   4  -1.747  -2.782  18.145
   42   1H2     G   4          H21         G   4  -1.429  -0.389  15.627
   43   2H2     G   4          H22         G   4  -2.490  -1.445  16.533
   44   1H2*    G   4          H2'         G   4   4.825   0.252  18.396
   45   2H2*    G   4          H2''        G   4   3.807   1.544  17.691
   46   1H5*    G   5          H5'         G   5   3.641   3.750  14.171
   47   2H5*    G   5          H5''        G   5   3.941   5.472  14.469
   48    H4*    G   5           H4'        G   5   1.617   4.951  13.732
   49    H3*    G   5           H3'        G   5   2.467   6.654  15.807
   50    H1*    G   5           H1'        G   5  -0.693   4.280  16.115
   51    H8     G   5           H8         G   5   2.410   3.733  18.397
   52    H1     G   5           H1         G   5  -2.391  -0.275  19.587
   53   1H2     G   5          H21         G   5  -4.083   0.105  18.221
   54   2H2     G   5          H22         G   5  -4.046   1.357  17.000
   55   1H2*    G   5          H2'         G   5   1.496   5.649  17.613
   56   2H2*    G   5          H2''        G   5  -0.035   6.307  16.963
   57   1H5*    T   6          H5'         T   6  -1.039  10.587  16.211
   58   2H5*    T   6          H5''        T   6  -1.112   8.964  16.954
   59    H4*    T   6           H4'        T   6  -3.307  10.276  16.563
   60    H3*    T   6           H3'        T   6  -2.683   7.757  16.949
   61   1H2*    T   6          H2'         T   6  -2.678   6.869  14.843
   62   2H2*    T   6          H2''        T   6  -4.424   6.740  15.188
   63    H1*    T   6           H1'        T   6  -4.951   8.609  13.926
   64    H3     T   6           H3         T   6  -4.235   7.622   9.617
   65   1H5M    T   6          H51         T   6   0.172   6.094  11.972
   66   2H5M    T   6          H52         T   6   0.634   7.776  11.623
   67   3H5M    T   6          H53         T   6   0.254   6.662  10.288
   68    H6     T   6           H6         T   6  -1.322   7.839  13.410
   69    H1*    P   7           H1'      PDG   7  -4.315   2.679  20.250
   70   1H2*    P   7          H2'       PDG   7  -4.978   5.590  20.029
   71   2H2*    P   7          H2''      PDG   7  -5.440   4.396  21.266
   72    H3*    P   7           H3'      PDG   7  -7.173   5.087  19.338
   73    H4*    P   7           H4'      PDG   7  -6.495   2.965  17.656
   74   1H5*    P   7          H5'       PDG   7  -5.676   4.490  16.027
   75   2H5*    P   7          H5''      PDG   7  -6.861   5.431  16.938
   76    H8     P   7           H8       PDG   7  -2.812   5.874  18.626
   77    H2     P   7           H2       PDG   7  -1.862   0.645  23.147
   78   1H6A    P   7          H6A1      PDG   7   0.793   0.137  23.139
   79   2H6A    P   7          H6A2      PDG   7  -0.097   0.152  24.681
   80   1H7A    P   7          H7A1      PDG   7   1.886   1.613  24.801
   81   2H7A    P   7          H7A2      PDG   7   0.388   2.567  24.932
   82   1H8A    P   7          H8A1      PDG   7   2.115   2.185  22.460
   83   2H8A    P   7          H8A2      PDG   7   1.901   3.680  23.393
   84   1H5*    T   8          H5'         T   8  -6.280   1.190  21.169
   85   2H5*    T   8          H5''        T   8  -7.797   0.470  21.742
   86    H4*    T   8           H4'        T   8  -5.937  -0.590  22.881
   87    H3*    T   8           H3'        T   8  -8.094   0.552  24.170
   88   1H2*    T   8          H2'         T   8  -7.047   2.400  25.052
   89   2H2*    T   8          H2''        T   8  -6.602   1.221  26.319
   90    H1*    T   8           H1'        T   8  -4.453   0.946  25.510
   91    H3     T   8           H3         T   8  -2.544   4.801  26.770
   92   1H5M    T   8          H51         T   8  -6.334   6.274  23.399
   93   2H5M    T   8          H52         T   8  -4.908   6.126  22.344
   94   3H5M    T   8          H53         T   8  -4.906   7.299  23.681
   95    H6     T   8           H6         T   8  -5.824   3.711  23.427
   96   1H5*    C   9          H5'         C   9 -10.059  -3.474  23.806
   97   2H5*    C   9          H5''        C   9  -8.285  -3.485  23.894
   98    H4*    C   9           H4'        C   9  -9.933  -1.840  21.938
   99    H3*    C   9           H3'        C   9  -9.407  -4.553  21.768
  100    H1*    C   9           H1'        C   9  -7.250  -1.925  19.933
  101   1H4     C   9          H41         C   9  -1.082  -1.502  21.420
  102   2H4     C   9          H42         C   9  -1.276  -2.585  22.780
  103    H5     C   9           H5         C   9  -3.392  -3.542  23.416
  104    H6     C   9           H6         C   9  -5.779  -3.672  22.892
  105   1H2*    C   9          H2'         C   9  -7.124  -4.418  21.600
  106   2H2*    C   9          H2''        C   9  -7.541  -4.213  19.882
  107   1H5*    C  10          H5'         C  10 -10.464  -2.590  17.439
  108   2H5*    C  10          H5''        C  10 -10.967  -3.819  16.259
  109    H4*    C  10           H4'        C  10  -9.217  -2.210  15.418
  110    H3*    C  10           H3'        C  10  -9.310  -5.041  15.122
  111    H1*    C  10           H1'        C  10  -6.160  -2.832  15.450
  112   1H4     C  10          H41         C  10  -1.961  -4.366  19.987
  113   2H4     C  10          H42         C  10  -3.009  -5.622  20.607
  114    H5     C  10           H5         C  10  -5.173  -6.101  19.695
  115    H6     C  10           H6         C  10  -6.800  -5.503  17.986
  116   1H2*    C  10          H2'         C  10  -7.305  -5.538  16.067
  117   2H2*    C  10          H2''        C  10  -6.625  -4.903  14.545
  118   1H5*    G  11          H5'         G  11  -7.173  -2.373  12.081
  119   2H5*    G  11          H5''        G  11  -7.786  -2.760  10.467
  120    H4*    G  11           H4'        G  11  -5.541  -1.843  10.279
  121    H3*    G  11           H3'        G  11  -6.327  -4.206   9.114
  122    H1*    G  11           H1'        G  11  -2.886  -3.890  10.863
  123    H8     G  11           H8         G  11  -5.550  -5.934  12.808
  124    H1     G  11           H1         G  11   0.420  -6.554  14.961
  125   1H2     G  11          H21         G  11   1.786  -5.261  13.771
  126   2H2     G  11          H22         G  11   1.217  -4.254  12.458
  127   1H2*    G  11          H2'         G  11  -5.304  -5.650  10.574
  128   2H2*    G  11          H2''        G  11  -3.947  -5.378   9.442
  129   1H5*    C  12          H5'         C  12  -2.130  -2.583   7.912
  130   2H5*    C  12          H5''        C  12  -1.907  -2.771   6.167
  131    H4*    C  12           H4'        C  12   0.236  -2.935   7.275
  132    H3*    C  12           H3'        C  12  -0.775  -4.931   5.566
  133    H1*    C  12           H1'        C  12   1.341  -5.627   8.767
  134   1H4     C  12          H41         C  12  -1.365  -9.463  13.044
  135   2H4     C  12          H42         C  12  -2.909  -9.385  12.226
  136    H5     C  12           H5         C  12  -3.283  -8.087  10.231
  137    H6     C  12           H6         C  12  -2.248  -6.604   8.579
  138   1H2*    C  12          H2'         C  12  -0.897  -6.657   7.032
  139   2H2*    C  12          H2''        C  12   0.862  -6.743   6.796
  140   1H5*    G  13          H5'         G  13   3.997  -4.568   5.918
  141   2H5*    G  13          H5''        G  13   4.664  -4.874   4.302
  142    H4*    G  13           H4'        G  13   6.141  -5.687   6.146
  143    H3*    G  13           H3'        G  13   5.544  -6.985   3.779
  144    H1*    G  13           H1'        G  13   5.553  -8.898   7.161
  145    H8     G  13           H8         G  13   2.072  -8.740   5.438
  146    H1     G  13           H1         G  13   2.020 -11.313  11.272
  147   1H2     G  13          H21         G  13   5.388 -10.419  11.379
  148   2H2     G  13          H22         G  13   4.031 -11.159  12.198
  149    H3T    G  13           H3T        G  13   7.623  -6.713   4.830
  150   1H2*    G  13          H2'         G  13   4.047  -8.539   4.579
  151   2H2*    G  13          H2''        G  13   5.550  -9.441   4.914