*HEADER    DNA                                     29-MAR-02   1LAS              
*TITLE     SOLUTION STRUCTURE OF THE B-DNA DUPLEX CGCGGTXTCCGCG (X=PDG)          
*TITLE    2 CONTAINING THE 1,N2-PROPANODEOXYGUANOSINE ADDUCT WITH THE            
*TITLE    3 DEOXYRIBOSE AT C20 OPPOSITE PDG IN THE C3' ENDO                      
*TITLE    4 CONFORMATION.                                                        
*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;                                                     
*COMPND   6 MOL_ID: 2;                                                           
*COMPND   7 MOLECULE: 5'-D(*CP*GP*CP*GP*GP*AP*(DNR)P*AP*CP*CP*GP*CP*G)-          
*COMPND   8 3';                                                                  
*COMPND   9 CHAIN: B;                                                            
*COMPND  10 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.;                   
*SOURCE   5 MOL_ID: 2;                                                           
*SOURCE   6 SYNTHETIC: YES;                                                      
*SOURCE   7 OTHER_DETAILS: THIS SYNTHETIC DNA SEQUENCE WAS DERIVED               
*SOURCE   8 FROM THE HISD3052 GENE OF SALMONELLA TYPHIMURIUM.                    
*KEYWDS    DNA, B-TYPE, NMR, PROPANODEOXYGUANOSINE                               
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    J.P.WEISENSEEL, G.R.REDDY, L.J.MARNETT, M.P.STONE                     
*REVDAT   1   17-APR-02 1LAS    0                                                
! Class 1 Distance Restraints

set message=off echo=off end
assign ( resid   1 and name H6   )( resid   1 and name H1'  )  3.02  0.66  0.66 ! nc      
assign ( resid   1 and name H6   )( resid   1 and name H2'  )  2.82  0.62  0.61 ! nc      
assign ( resid   1 and name H6   )( resid   1 and name H3'  )  3.60  0.89  0.89 ! ub+0.5  
assign ( resid   1 and name H6   )( resid   1 and name H4'  )  4.17  1.06  1.07 ! ub+1    
assign (( resid   1 and name H5'  ) or ( resid   1 and name H5'' )) 
                                  ( resid   1 and name H6   )  2.65  0.66  0.67 ! nc      
! assign ( resid   1 and name H5   )( resid   1 and name H3'  )  3.35  0.81  0.81 ! OFF     
assign (( resid   1 and name H5'  ) or ( resid   1 and name H5'' )) 
                                  ( resid   1 and name H1'  )  4.88  0.93  0.93 ! nc      
assign ( resid   1 and name H2'  )( resid   1 and name H3'  )  2.35  0.25  0.25 ! nc      
assign (( resid   1 and name H5'  ) or ( resid   1 and name H5'' )) 
                                  ( resid   1 and name H2'  )  3.31  0.70  0.71 ! nc      
assign (( resid   1 and name H5'  ) or ( resid   1 and name H5'' )) 
                                  ( resid   1 and name H2'' )  4.07  0.94  0.95 ! ub+0.5  
assign (( resid   1 and name H5'  ) or ( resid   1 and name H5'' )) 
                                  ( resid   1 and name H3'  )  2.94  0.85  0.85 ! ub+1    
assign ( resid   2 and name H8   )( resid   1 and name H1'  )  2.99  0.77  0.76 ! nc      
assign ( resid   2 and name H8   )( resid   1 and name H2'  )  3.47  0.47  0.47 ! ub+1    
assign ( resid   2 and name H8   )( resid   1 and name H2'' )  2.69  0.40  0.40 ! lb=2.3  
assign ( resid   2 and name H8   )( resid   1 and name H3'  )  3.98  0.96  0.96 ! ub+0.5  
assign ( resid   2 and name H8   )( resid   1 and name H6   )  5.00  0.40  0.40 ! gen     
! assign ( resid   2 and name H1'  )( resid   1 and name Q5'  )  4.92  0.50  0.50 ! OFF     
assign ( resid   2 and name H8   )( resid   2 and name H1'  )  3.54  0.69  0.68 ! nc      
assign ( resid   2 and name H8   )( resid   2 and name H3'  )  3.71  0.81  0.80 ! ub+0.5  
assign ( resid   2 and name H8   )( resid   2 and name H4'  )  3.71  1.38  1.38 ! ub+1    
assign ( resid   2 and name H8   )( resid   2 and name H5'  )  3.24  0.60  0.59 ! nc      
assign ( resid   2 and name H8   )( resid   2 and name H5'' )  3.73  0.85  0.85 ! nc      
assign ( resid   2 and name H8   )( resid   3 and name H5   )  3.49  1.26  1.26 ! ub+4.75 
assign ( resid   2 and name H1'  )( resid   3 and name H4'  )  5.00  0.20  0.20 ! gen     
assign ( resid   3 and name H6   )( resid   2 and name H8   )  5.00  0.40  0.40 ! gen     
assign ( resid   3 and name H5   )( resid   2 and name H3'  )  4.16  1.43  1.42 ! ub+1    
assign ( resid   3 and name H6   )( resid   3 and name H1'  )  2.96  0.86  0.87 ! ub+1    
assign ( resid   3 and name H6   )( resid   3 and name H3'  )  3.38  1.20  1.21 ! ub+1    
! assign ( resid   3 and name H5   )( resid   3 and name H3'  )  2.84  0.57  0.57 ! OFF     
assign ( resid   4 and name H8   )( resid   3 and name H2'  )  3.42  0.42  0.42 ! ub+0.3  
assign ( resid   4 and name H8   )( resid   3 and name H2'' )  2.65  0.35  0.35 ! lb=2.3  
assign ( resid   4 and name H8   )( resid   3 and name H6   )  5.00  0.40  0.40 ! gen     
assign ( resid   4 and name H8   )( resid   4 and name H3'  )  3.32  1.26  1.25 ! ub+1.5  
assign ( resid   4 and name H8   )( resid   4 and name H4'  )  5.13  1.16  1.16 ! ub+1    
assign ( resid   4 and name H1'  )( resid   4 and name H3'  )  2.93  1.14  1.14 ! ub+1    
assign ( resid   4 and name H1'  )( resid   4 and name H4'  )  3.38  0.88  0.88 ! ub+1    
assign ( resid   4 and name H1'  )( resid   5 and name H4'  )  5.00  0.20  0.20 ! gen     
assign ( resid   5 and name H8   )( resid   4 and name H1'  )  3.02  0.83  0.83 ! ub+1    
assign ( resid   5 and name H8   )( resid   4 and name H3'  )  3.86  1.01  1.01 ! ub+0.5  
assign ( resid   5 and name H8   )( resid   4 and name H8   )  5.00  0.40  0.40 ! gen     
assign ( resid   5 and name H8   )( resid   5 and name H3'  )  4.01  0.76  0.76 ! ub+0.5  
assign (( resid   5 and name H5'  ) or ( resid   5 and name H5'' )) 
                                  ( resid   5 and name H8   )  3.76  0.97  0.97 ! nc      
assign ( resid   5 and name H1'  )( resid   5 and name H3'  )  3.27  1.06  1.06 ! ub+1    
assign ( resid   5 and name H2'  )( resid   5 and name H4'  )  3.01  1.25  1.25 ! ub+1    
assign ( resid   5 and name H8   )( resid   6 and name H5#  )  3.82  0.93  0.92 ! ub+1    
assign ( resid   6 and name H6   )( resid   5 and name H2'  )  3.49  0.49  0.49 ! ub+1    
assign ( resid   6 and name H6   )( resid   5 and name H3'  )  4.33  0.79  0.79 ! nc      
assign ( resid   6 and name H6   )( resid   5 and name H8   )  5.00  0.40  0.40 ! gen     
assign ( resid   6 and name H5#  )( resid   5 and name H1'  )  4.71  0.92  0.92 ! nc      
assign ( resid   6 and name H5#  )( resid   5 and name H2'  )  3.18  0.48  0.48 ! nc      
assign ( resid   6 and name H5#  )( resid   5 and name H3'  )  4.35  0.89  0.89 ! ub+0.5  
! assign ( resid   6 and name H5#  )( resid   5 and name H4'  )  6.55  0.70  0.70 ! OFF     
assign ( resid   6 and name H6   )( resid   6 and name H2'  )  2.48  0.21  0.21 ! nc      
assign ( resid   6 and name H6   )( resid   6 and name H3'  )  3.52  1.15  1.15 ! ub+1.5  
assign ( resid   6 and name H6   )( resid   6 and name H4'  )  3.51  1.08  1.08 ! ub+1    
assign (( resid   6 and name H5'  ) or ( resid   6 and name H5'' )) 
                                  ( resid   6 and name H6   )  3.64  0.74  0.74 ! nc      
assign ( resid   6 and name H6   )( resid   6 and name H5#  )  2.62  0.30  0.30 ! nc      
assign ( resid   6 and name H5#  )( resid   6 and name H3'  )  5.59  0.97  0.97 ! ub+0.5  
assign ( resid   6 and name H1'  )( resid   6 and name H2'  )  2.63  0.43  0.43 ! ub+0.5  
assign ( resid   6 and name H2'  )( resid   6 and name H3'  )  2.55  0.33  0.33 ! nc      
assign ( resid   6 and name H2'' )( resid   6 and name H3'  )  2.50  0.25  0.25 ! nc      
assign ( resid   6 and name H2'  )( resid   6 and name H4'  )  3.40  1.18  1.18 ! ub+1    
assign (( resid   7 and name H6A1 ) or ( resid   7 and name H6A2 )) 
                                  ( resid   6 and name H6   )  4.39  0.65  0.65 ! nc      
assign ( resid   7 and name H8A2 )( resid   6 and name H6   )  2.90  0.94  0.94 ! nc      
assign ( resid   7 and name H7A2 )( resid   6 and name H6   )  3.78  0.95  0.95 ! ub+1.0  
assign ( resid   7 and name H8A1 )( resid   6 and name H5#  )  3.40  0.73  0.73 ! nc      
! assign ( resid   7 and name Q6A  )( resid   6 and name H2'  )  3.47  0.51  0.51 ! OFF     
! assign ( resid   7 and name H8A2 )( resid   6 and name H2'  )  7.35  2.65  2.65 ! OFF     
assign (( resid   7 and name H6A1 ) or ( resid   7 and name H6A2 )) 
                                  ( resid   8 and name H5#  )  4.50  0.50  0.50 ! obsv    
! assign ( resid   7 and name H8A1 )( resid   8 and name H5#  )  7.50  2.50  2.50 ! OFF     
! assign ( resid   7 and name Q2'  )( resid   8 and name Q2'  )  4.21  0.84  0.84 ! OFF     
assign ( resid   7 and name H8   )( resid  21 and name H2   )  3.25  0.74  0.73 ! ub+1    
assign ( resid   8 and name H5#  )( resid   7 and name H3'  )  5.06  1.02  1.02 ! ub+1    
assign (( resid   8 and name H2'  ) or ( resid   8 and name H2'' )) 
                                  ( resid   8 and name H5#  )  4.32  0.95  0.95 ! ub+1    
assign ( resid   8 and name H1'  )( resid   8 and name H3'  )  3.15  1.35  1.35 ! ub+1    
assign ( resid   8 and name H5#  )( resid   9 and name H5   )  5.12  0.97  0.97 ! nc      
assign ( resid   9 and name H5   )( resid   8 and name H3'  )  4.24  1.41  1.41 ! ub+1    
assign ( resid   9 and name H6   )( resid   9 and name H2'  )  2.58  0.41  0.40 ! nc      
assign ( resid   9 and name H6   )( resid   9 and name H3'  )  3.45  1.01  1.01 ! ub+0.8  
assign ( resid   9 and name H1'  )( resid   9 and name H2'  )  2.37  0.55  0.55 ! ub+0.5  
assign ( resid   9 and name H2'  )( resid   9 and name H4'  )  2.88  0.91  0.90 ! ub+1    
assign ( resid   9 and name H1'  )( resid  10 and name H4'  )  5.00  0.20  0.20 ! gen     
assign ( resid  10 and name H2'  )( resid  10 and name H4'  )  3.67  0.92  0.92 ! ub+1    
assign ( resid  10 and name H1'  )( resid  11 and name H4'  )  5.00  0.20  0.20 ! gen     
assign ( resid  11 and name H8   )( resid  11 and name H3'  )  3.73  0.87  0.87 ! ub+0.5  
assign ( resid  11 and name H8   )( resid  11 and name H4'  )  4.16  1.28  1.28 ! ub+1    
assign ( resid  11 and name H1'  )( resid  12 and name H4'  )  5.00  0.20  0.20 ! gen     
assign ( resid  12 and name H5   )( resid  11 and name H3'  )  4.56  1.29  1.29 ! ub+1    
assign ( resid  12 and name H6   )( resid  12 and name H1'  )  3.17  0.92  0.92 ! ub+0.5  
assign ( resid  12 and name H5   )( resid  12 and name H2'  )  3.50  1.40  1.41 ! ub+1.5  
! assign ( resid  12 and name H5   )( resid  12 and name H2'' )  3.75  0.52  0.51 ! OFF     
! assign ( resid  12 and name H5   )( resid  12 and name H3'  )  3.36  0.81  0.81 ! OFF     
assign ( resid  12 and name H1'  )( resid  12 and name H3'  )  3.02  0.99  1.00 ! ub+1    
assign ( resid  13 and name H8   )( resid  12 and name H1'  )  3.45  0.71  0.71 ! nc      
assign ( resid  13 and name H8   )( resid  12 and name H2'  )  3.51  0.51  0.51 ! ub+0.5  
assign ( resid  13 and name H8   )( resid  13 and name H1'  )  3.43  0.88  0.88 ! nc      
assign ( resid  13 and name H8   )( resid  13 and name H3'  )  3.30  0.96  0.96 ! ub+0.5  
assign ( resid  13 and name H1'  )( resid  13 and name H2'  )  2.49  0.53  0.53 ! ub+0.5  
assign ( resid  13 and name H1'  )( resid  13 and name H2'' )  2.21  0.16  0.15 ! nc      
assign ( resid  13 and name H1'  )( resid  13 and name H3'  )  3.62  1.36  1.36 ! ub+1    
assign ( resid  13 and name H2'  )( resid  13 and name H3'  )  2.40  0.19  0.19 ! nc      
assign ( resid  14 and name H6   )( resid  14 and name H1'  )  3.18  0.84  0.84 ! ub+0.5  
assign ( resid  14 and name H6   )( resid  14 and name H2'  )  2.33  0.25  0.25 ! nc      
assign ( resid  14 and name H6   )( resid  14 and name H3'  )  3.65  0.97  0.96 ! ub+0.5  
assign ( resid  14 and name H6   )( resid  14 and name H4'  )  4.15  1.10  1.11 ! ub+1    
assign (( resid  14 and name H5'  ) or ( resid  14 and name H5'' )) 
                                  ( resid  14 and name H6   )  3.29  0.81  0.82 ! ub+0.5  
! assign ( resid  14 and name H5   )( resid  14 and name H3'  )  3.39  0.81  0.81 ! OFF     
assign (( resid  14 and name H5'  ) or ( resid  14 and name H5'' )) 
                                  ( resid  14 and name H1'  )  4.88  0.74  0.74 ! nc      
assign ( resid  14 and name H2'  )( resid  14 and name H3'  )  2.59  0.44  0.44 ! nc      
assign (( resid  14 and name H5'  ) or ( resid  14 and name H5'' )) 
                                  ( resid  14 and name H2'  )  3.33  0.69  0.68 ! nc      
assign (( resid  14 and name H5'  ) or ( resid  14 and name H5'' )) 
                                  ( resid  14 and name H2'' )  4.06  0.94  0.95 ! ub+0.5  
assign (( resid  14 and name H5'  ) or ( resid  14 and name H5'' )) 
                                  ( resid  14 and name H3'  )  2.88  0.85  0.85 ! ub+1    
assign ( resid  14 and name H1'  )( resid  15 and name H4'  )  5.00  0.20  0.20 ! gen     
assign ( resid  15 and name H8   )( resid  14 and name H1'  )  3.13  0.75  0.75 ! nc      
assign ( resid  15 and name H8   )( resid  14 and name H2'  )  3.48  0.48  0.48 ! ub+1    
assign ( resid  15 and name H8   )( resid  14 and name H2'' )  2.65  0.35  0.35 ! lb=2.3  
assign ( resid  15 and name H8   )( resid  14 and name H3'  )  4.19  0.95  0.95 ! ub+0.5  
assign ( resid  15 and name H8   )( resid  14 and name H6   )  5.00  0.40  0.40 ! gen     
! assign ( resid  15 and name H1'  )( resid  14 and name Q5'  )  4.81  0.53  0.54 ! OFF     
assign ( resid  15 and name H8   )( resid  15 and name H1'  )  3.38  0.56  0.56 ! ub+0.1  
assign ( resid  15 and name H8   )( resid  15 and name H3'  )  3.72  0.73  0.73 ! ub+0.5  
assign ( resid  15 and name H8   )( resid  15 and name H4'  )  3.75  1.35  1.34 ! ub+1    
assign ( resid  15 and name H8   )( resid  15 and name H5'  )  3.22  0.52  0.52 ! nc      
assign ( resid  15 and name H8   )( resid  15 and name H5'' )  3.88  0.85  0.85 ! nc      
assign ( resid  15 and name H8   )( resid  16 and name H5   )  3.65  1.10  1.10 ! ub+4.75 
assign ( resid  16 and name H6   )( resid  15 and name H8   )  5.00  0.40  0.40 ! gen     
assign ( resid  16 and name H5   )( resid  15 and name H3'  )  4.35  1.39  1.39 ! ub+1    
assign ( resid  16 and name H6   )( resid  16 and name H1'  )  3.12  0.77  0.76 ! nc      
assign ( resid  16 and name H6   )( resid  16 and name H3'  )  3.58  0.83  0.83 ! ub+0.5  
! assign ( resid  16 and name H5   )( resid  16 and name H3'  )  2.54  0.30  0.30 ! OFF     
assign ( resid  16 and name H1'  )( resid  17 and name H4'  )  5.00  0.20  0.20 ! gen     
assign ( resid  17 and name H8   )( resid  16 and name H1'  )  3.08  0.94  0.95 ! ub+0.5  
assign ( resid  17 and name H8   )( resid  16 and name H2'  )  3.50  0.50  0.50 ! ub+0.5  
assign ( resid  17 and name H8   )( resid  16 and name H2'' )  2.68  0.38  0.39 ! lb=2.3  
assign ( resid  17 and name H8   )( resid  16 and name H3'  )  4.95  0.83  0.83 ! nc      
assign ( resid  17 and name H8   )( resid  16 and name H6   )  5.00  0.40  0.40 ! gen     
assign ( resid  17 and name H8   )( resid  17 and name H1'  )  2.74  1.15  1.15 ! ub+0.5  
assign ( resid  17 and name H8   )( resid  17 and name H3'  )  3.49  0.81  0.80 ! ub+0.5  
assign ( resid  17 and name H8   )( resid  17 and name H4'  )  4.17  1.83  1.83 ! ub+1    
assign ( resid  17 and name H8   )( resid  17 and name H5'' )  3.87  0.87  0.87 ! ub+0.5  
assign ( resid  17 and name H1'  )( resid  17 and name H3'  )  3.46  1.04  1.04 ! ub+1    
assign ( resid  17 and name H1'  )( resid  17 and name H4'  )  3.30  1.11  1.11 ! ub+1    
assign ( resid  18 and name H8   )( resid  18 and name H3'  )  3.48  0.94  0.94 ! ub+1    
assign ( resid  18 and name H8   )( resid  18 and name H4'  )  5.12  1.65  1.66 ! ub+1    
assign ( resid  18 and name H1'  )( resid  18 and name H4'  )  3.29  0.96  0.96 ! ub+1    
assign ( resid  19 and name H2   )( resid   9 and name H1'  )  4.17  0.83  0.83 ! ub=5    
assign ( resid  19 and name H8   )( resid  18 and name H1'  )  3.05  0.91  0.91 ! ub+0.5  
assign ( resid  19 and name H8   )( resid  19 and name H1'  )  3.40  0.76  0.76 ! nc      
assign ( resid  19 and name H1'  )( resid  19 and name H3'  )  3.63  1.08  1.08 ! ub+1    
assign ( resid  19 and name H2'  )( resid  19 and name H4'  )  3.89  1.13  1.13 ! ub+1    
assign ( resid  19 and name H2   )( resid  20 and name H1'  )  4.04  0.96  0.96 ! ub=5    
assign ( resid  20 and name H1'  )( resid  20 and name H2'  )  2.54  0.49  0.48 ! ub+0.5  
assign ( resid  20 and name H1'  )( resid  20 and name H3'  )  3.04  1.17  1.17 ! ub+1    
assign ( resid  20 and name H2'  )( resid  20 and name H4'  )  3.32  1.21  1.21 ! ub+1    
assign ( resid  21 and name H8   )( resid  20 and name H1'  )  3.11  0.86  0.86 ! nc      
assign ( resid  21 and name H8   )( resid  20 and name H2'  )  3.21  0.70  0.69 ! ub+0.3  
assign ( resid  21 and name H8   )( resid  20 and name H2'' )  3.05  0.91  0.91 ! nc      
assign ( resid  21 and name H8   )( resid  21 and name H1'  )  2.71  1.17  1.17 ! ub+0.6  
assign (( resid  21 and name H2'  ) or ( resid  21 and name H2'' )) 
                                  ( resid  21 and name H8   )  2.88  0.44  0.44 ! ub+0.5  
assign (( resid  21 and name H2'  ) or ( resid  21 and name H2'' )) 
                                  ( resid  21 and name H1'  )  2.40  0.36  0.36 ! ub+0.5  
assign ( resid  21 and name H1'  )( resid  21 and name H3'  )  2.83  1.04  1.03 ! ub+1    
assign (( resid  21 and name H2'  ) or ( resid  21 and name H2'' )) 
                                  ( resid  21 and name H4'  )  3.50  1.19  1.18 ! ub+1    
assign ( resid  21 and name H8   )( resid  22 and name H5   )  3.94  0.81  0.81 ! ub+4.75 
assign ( resid  22 and name H6   )( resid  21 and name H1'  )  3.16  0.71  0.71 ! ub+0.5  
assign ( resid  22 and name H6   )( resid  21 and name H8   )  5.00  0.40  0.40 ! gen     
assign ( resid  22 and name H5   )( resid  21 and name H1'  )  3.37  1.33  1.33 ! ub=4.7  
assign (( resid  21 and name H2'  ) or ( resid  21 and name H2'' )) 
                                  ( resid  22 and name H5   )  3.49  0.74  0.74 ! lb-0.5  
assign ( resid  22 and name H5   )( resid  21 and name H3'  )  4.16  1.13  1.13 ! ub+1    
assign ( resid  22 and name H6   )( resid  22 and name H3'  )  3.63  1.15  1.15 ! ub+0.5  
assign ( resid  22 and name H5   )( resid  22 and name H2'  )  3.16  1.51  1.50 ! ub+1.5  
! assign ( resid  22 and name H5   )( resid  22 and name H2'' )  3.20  0.92  0.92 ! OFF     
! assign ( resid  22 and name H5   )( resid  22 and name H3'  )  2.68  0.59  0.60 ! OFF     
assign ( resid  22 and name H1'  )( resid  22 and name H2'  )  3.02  0.75  0.75 ! ub+0.5  
assign ( resid  22 and name H1'  )( resid  22 and name H3'  )  3.07  1.15  1.15 ! ub+1    
assign ( resid  22 and name H2'  )( resid  22 and name H4'  )  3.01  1.14  1.14 ! ub+1    
assign ( resid  22 and name H1'  )( resid  23 and name H4'  )  5.00  0.20  0.20 ! gen     
assign ( resid  23 and name H6   )( resid  22 and name H1'  )  3.20  0.78  0.77 ! nc      
assign ( resid  23 and name H6   )( resid  22 and name H3'  )  4.12  1.15  1.15 ! nc      
assign ( resid  23 and name H5   )( resid  22 and name H1'  )  3.54  1.16  1.16 ! ub=4.7  
assign ( resid  23 and name H5   )( resid  22 and name H3'  )  3.65  1.60  1.60 ! ub+2    
assign ( resid  23 and name H6   )( resid  23 and name H3'  )  3.80  1.24  1.25 ! ub+0.5  
assign ( resid  23 and name H1'  )( resid  24 and name H4'  )  5.00  0.20  0.20 ! gen     
assign ( resid  24 and name H8   )( resid  24 and name H3'  )  3.79  0.96  0.96 ! ub+0.5  
assign ( resid  24 and name H8   )( resid  24 and name H4'  )  4.11  1.43  1.42 ! ub+1    
assign ( resid  24 and name H1'  )( resid  25 and name H4'  )  5.00  0.20  0.20 ! gen     
assign ( resid  25 and name H5   )( resid  24 and name H3'  )  4.55  1.53  1.53 ! ub+1    
assign ( resid  25 and name H6   )( resid  25 and name H1'  )  3.00  0.90  0.90 ! ub+0.5  
assign ( resid  25 and name H5   )( resid  25 and name H2'  )  3.37  1.37  1.37 ! ub+1.5  
! assign ( resid  25 and name H5   )( resid  25 and name H2'' )  3.71  0.62  0.62 ! OFF     
! assign ( resid  25 and name H5   )( resid  25 and name H3'  )  3.09  0.88  0.88 ! OFF     
assign ( resid  25 and name H1'  )( resid  25 and name H3'  )  2.88  0.91  0.92 ! ub+1    
assign ( resid  26 and name H8   )( resid  25 and name H1'  )  3.40  0.77  0.77 ! nc      
assign ( resid  26 and name H8   )( resid  25 and name H2'  )  3.49  0.49  0.48 ! ub+0.5  
assign ( resid  26 and name H8   )( resid  26 and name H1'  )  3.27  0.82  0.82 ! nc      
assign ( resid  26 and name H8   )( resid  26 and name H3'  )  3.24  1.00  1.00 ! ub+0.5  
assign ( resid  26 and name H1'  )( resid  26 and name H2'  )  2.44  0.56  0.56 ! ub+0.5  
assign ( resid  26 and name H1'  )( resid  26 and name H2'' )  2.18  0.16  0.16 ! nc      
assign ( resid  26 and name H1'  )( resid  26 and name H3'  )  3.47  1.43  1.43 ! ub+1    
assign ( resid  26 and name H2'  )( resid  26 and name H3'  )  2.41  0.25  0.24 ! nc      

set message=on echo=on end


! Class 2 Distance Restraints

set message=off echo=off end
assign ( resid   1 and name H6   )( resid   1 and name H2'' )  2.77  1.01  1.02 ! ub+1.5  
assign ( resid   1 and name H5   )( resid   1 and name H2'  )  3.12  1.24  1.24 ! ub+2    
assign ( resid   1 and name H1'  )( resid   1 and name H3'  )  2.93  1.02  1.02 ! ub+1.5  
assign ( resid   1 and name H2'' )( resid   1 and name H3'  )  2.40  0.36  0.36 ! ub+0.5  
assign ( resid   1 and name H1'  )( resid   2 and name H4'  )  4.17  0.93  0.93 ! ub=5.1  
! assign ( resid   1 and name H2'  )( resid   2 and name H5'' )  3.65  0.77  0.77 ! OFF     
! assign ( resid   2 and name H8   )( resid   1 and name Q5'  )  4.75  1.12  1.12 ! OFF     
assign ( resid   2 and name H1'  )( resid   2 and name H4'  )  2.95  1.01  1.01 ! ub+1.5  
assign ( resid   3 and name H6   )( resid   2 and name H1'  )  3.25  0.79  0.79 ! ub+0.5  
assign ( resid   3 and name H6   )( resid   2 and name H3'  )  4.20  0.92  0.92 ! ub+1    
assign ( resid   3 and name H6   )( resid   2 and name H4'  )  3.97  1.83  1.83 ! ub=5.8  
assign ( resid   3 and name H5   )( resid   2 and name H1'  )  3.28  1.43  1.42 ! ub=4.7  
assign ( resid   3 and name H5   )( resid   2 and name H2'' )  2.58  0.46  0.46 ! nc      
assign ( resid   3 and name H5   )( resid   3 and name H2'  )  3.14  1.17  1.17 ! ub+1.5  
assign ( resid   4 and name H8   )( resid   3 and name H1'  )  3.01  0.81  0.81 ! ub+0.5  
assign ( resid   4 and name H8   )( resid   3 and name H3'  )  4.22  0.74  0.75 ! nc      
! assign ( resid   4 and name H8   )( resid   3 and name Q5'  )  3.97  0.45  0.46 ! OFF     
assign ( resid   4 and name H8   )( resid   4 and name H1'  )  2.79  1.14  1.14 ! ub+0.8  
assign ( resid   4 and name H8   )( resid   4 and name H2'  )  2.24  0.22  0.22 ! nc      
assign ( resid   4 and name H8   )( resid   4 and name H5'  )  3.49  0.77  0.76 ! nc      
assign ( resid   4 and name H8   )( resid   4 and name H5'' )  3.90  0.92  0.92 ! nc      
assign ( resid   5 and name H8   )( resid   4 and name H2'  )  3.49  0.49  0.48 ! ub+0.5  
assign ( resid   5 and name H8   )( resid   5 and name H1'  )  3.00  0.92  0.93 ! ub+1.5  
assign ( resid   5 and name H8   )( resid   5 and name H2'  )  2.26  0.24  0.24 ! nc      
assign ( resid   5 and name H8   )( resid   5 and name H2'' )  3.25  1.01  1.01 ! ub+1    
assign ( resid   6 and name H6   )( resid   5 and name H1'  )  3.52  0.48  0.48 ! nc      
assign ( resid   6 and name H5#  )( resid   5 and name H2'' )  2.95  0.35  0.34 ! nc      
assign ( resid   6 and name H6   )( resid   6 and name H1'  )  3.06  0.74  0.74 ! ub+0.5  
assign ( resid   6 and name H5#  )( resid   6 and name H1'  )  4.80  1.37  1.38 ! ub+.02  
assign ( resid   7 and name H8A1 )( resid   6 and name H6   )  3.21  0.93  0.92 ! nc      
assign ( resid   7 and name H7A1 )( resid   6 and name H6   )  4.45  1.04  1.04 ! ub+0.5  
assign (( resid   7 and name H6A1 ) or ( resid   7 and name H6A2 )) 
                                  ( resid   6 and name H5#  )  5.62  0.54  0.54 ! nc      
assign ( resid   7 and name H8A2 )( resid   6 and name H5#  )  2.96  0.29  0.29 ! nc      
assign ( resid   7 and name H7A2 )( resid   6 and name H5#  )  4.64  0.79  0.79 ! nc      
assign ( resid   7 and name H7A1 )( resid   6 and name H5#  )  5.30  1.01  1.01 ! nc      
assign ( resid   7 and name H8A2 )( resid   7 and name H7A1 )  2.44  0.35  0.35 ! nc      
assign ( resid   7 and name H8A1 )( resid   7 and name H7A1 )  2.85  0.73  0.73 ! nc      
assign ( resid   7 and name H8A2 )( resid   7 and name H7A2 )  2.46  0.32  0.32 ! nc      
assign ( resid   7 and name H8A1 )( resid   7 and name H7A2 )  2.82  0.63  0.63 ! nc      
assign (( resid   7 and name H6A1 ) or ( resid   7 and name H6A2 )) 
                                  ( resid   7 and name H7A2 )  2.27  0.28  0.29 ! nc      
assign (( resid   7 and name H6A1 ) or ( resid   7 and name H6A2 )) 
                                  ( resid   7 and name H7A1 )  2.43  0.38  0.39 ! nc      
! assign ( resid   7 and name H8   )( resid   8 and name H5#  )  5.22  1.27  1.27 ! OFF     
assign ( resid   8 and name H6   )( resid   7 and name H1'  )  3.35  0.46  0.46 ! nc      
assign (( resid   7 and name H2'  ) or ( resid   7 and name H2'' )) 
                                  ( resid   8 and name H6   )  4.15  1.15  1.16 ! lb-1    
assign (( resid   7 and name H2'  ) or ( resid   7 and name H2'' )) 
                                  ( resid   8 and name H5#  )  4.70  1.10  1.09 ! lb-1    
assign ( resid   8 and name H6   )( resid   8 and name H1'  )  2.96  1.00  1.00 ! ub+0.5  
assign ( resid   8 and name H6   )( resid   8 and name H5#  )  3.29  1.04  1.04 ! nc      
assign ( resid   8 and name H5#  )( resid   8 and name H1'  )  4.73  1.44  1.45 ! ub+0.3  
assign ( resid   8 and name H5#  )( resid   8 and name H3'  )  5.17  1.86  1.87 ! ub+1    
assign ( resid   8 and name H1'  )( resid   9 and name H2'  )  3.91  1.10  1.09 ! ub=5    
assign ( resid   9 and name H6   )( resid   8 and name H1'  )  3.13  0.83  0.83 ! ub+1    
assign ( resid   9 and name H6   )( resid   9 and name H1'  )  3.11  0.90  0.90 ! ub+0.5  
assign ( resid   9 and name H5   )( resid   9 and name H2'  )  3.25  1.41  1.42 ! ub+1.5  
! assign ( resid   9 and name H5   )( resid   9 and name H3'  )  3.07  0.62  0.62 ! OFF     
assign ( resid  10 and name H6   )( resid   9 and name H1'  )  3.21  0.72  0.73 ! nc      
assign ( resid  10 and name H6   )( resid   9 and name H3'  )  3.96  1.11  1.12 ! ub+0.5  
assign ( resid  10 and name H6   )( resid  10 and name H2'  )  2.19  0.20  0.20 ! nc      
assign ( resid  10 and name H6   )( resid  10 and name H3'  )  3.54  0.94  0.95 ! ub+0.5  
! assign ( resid  10 and name H5   )( resid  10 and name H2'' )  2.55  0.47  0.47 ! OFF     
! assign ( resid  10 and name H5   )( resid  10 and name H3'  )  4.71  1.02  1.03 ! OFF     
assign ( resid  10 and name H1'  )( resid  10 and name H3'  )  3.87  1.54  1.54 ! ub+1    
assign ( resid  11 and name H8   )( resid  10 and name H2'' )  2.79  0.50  0.50 ! lb=2.3  
assign ( resid  11 and name H8   )( resid  10 and name H3'  )  4.23  1.06  1.06 ! nc      
assign ( resid  11 and name H8   )( resid  10 and name H6   )  5.00  0.40  0.40 ! gen     
assign ( resid  11 and name H8   )( resid  11 and name H2'  )  2.17  0.16  0.15 ! nc      
assign ( resid  11 and name H8   )( resid  11 and name H2'' )  3.00  0.90  0.90 ! ub+1    
assign ( resid  11 and name H8   )( resid  11 and name H5'  )  3.25  0.59  0.60 ! nc      
assign ( resid  11 and name H8   )( resid  11 and name H5'' )  3.83  1.00  1.00 ! ub+0.5  
assign ( resid  12 and name H6   )( resid  11 and name H2'' )  2.51  0.21  0.22 ! lb=2.3  
assign ( resid  12 and name H6   )( resid  11 and name H4'  )  4.45  1.36  1.35 ! ub=5.8  
assign ( resid  12 and name H6   )( resid  11 and name H8   )  5.00  0.40  0.40 ! gen     
assign ( resid  12 and name H5   )( resid  11 and name H1'  )  3.53  1.17  1.17 ! ub=4.7  
assign ( resid  12 and name H5   )( resid  11 and name H2'  )  2.88  0.50  0.50 ! nc      
assign ( resid  12 and name H5   )( resid  11 and name H2'' )  2.52  0.48  0.48 ! ub+0.2  
assign ( resid  12 and name H6   )( resid  12 and name H2'  )  2.41  0.26  0.25 ! nc      
assign ( resid  12 and name H6   )( resid  12 and name H3'  )  3.62  1.08  1.08 ! ub+0.5  
assign ( resid  12 and name H1'  )( resid  12 and name H2'  )  2.42  0.65  0.65 ! ub+0.5  
assign ( resid  13 and name H8   )( resid  12 and name H3'  )  4.43  0.91  0.92 ! nc      
assign ( resid  13 and name H8   )( resid  12 and name H6   )  5.00  0.40  0.40 ! gen     
assign ( resid  13 and name H8   )( resid  13 and name H2'  )  2.25  0.16  0.16 ! nc      
assign ( resid  13 and name H8   )( resid  13 and name H4'  )  4.62  1.24  1.24 ! ub+1    
assign (( resid  13 and name H5'  ) or ( resid  13 and name H5'' )) 
                                  ( resid  13 and name H8   )  4.02  0.99  1.00 ! nc      
assign ( resid  13 and name H2'' )( resid  13 and name H3'  )  2.44  0.25  0.25 ! nc      
assign (( resid  13 and name H5'  ) or ( resid  13 and name H5'' )) 
                                  ( resid  13 and name H3'  )  2.78  0.72  0.71 ! ub+1    
assign ( resid  14 and name H6   )( resid  14 and name H2'' )  2.89  0.85  0.85 ! ub+1.2  
assign ( resid  14 and name H5   )( resid  14 and name H2'  )  3.76  1.26  1.26 ! ub+1.5  
assign ( resid  14 and name H1'  )( resid  14 and name H3'  )  2.92  1.03  1.02 ! ub+1.5  
assign ( resid  14 and name H2'' )( resid  14 and name H3'  )  2.31  0.36  0.37 ! ub+0.5  
! assign ( resid  14 and name H2'  )( resid  15 and name H5'' )  3.27  0.69  0.69 ! OFF     
! assign ( resid  15 and name H8   )( resid  14 and name Q5'  )  4.45  1.00  1.00 ! OFF     
assign ( resid  15 and name H1'  )( resid  15 and name H4'  )  3.00  1.03  1.04 ! ub+1.5  
assign ( resid  15 and name H1'  )( resid  16 and name H4'  )  4.14  0.96  0.96 ! ub=5.1  
assign ( resid  16 and name H6   )( resid  15 and name H1'  )  3.27  0.85  0.85 ! ub+0.5  
assign ( resid  16 and name H6   )( resid  15 and name H3'  )  4.16  0.89  0.89 ! nc      
assign ( resid  16 and name H6   )( resid  15 and name H4'  )  3.92  1.89  1.88 ! ub=5.8  
assign ( resid  16 and name H5   )( resid  15 and name H1'  )  3.29  1.41  1.41 ! ub=4.7  
assign ( resid  16 and name H5   )( resid  15 and name H2'' )  2.49  0.43  0.43 ! nc      
assign ( resid  16 and name H5   )( resid  16 and name H2'  )  3.26  1.20  1.21 ! ub+1.5  
assign ( resid  16 and name H1'  )( resid  16 and name H2'  )  2.35  0.60  0.60 ! ub+0.5  
assign ( resid  16 and name H1'  )( resid  16 and name H2'' )  2.21  0.10  0.10 ! nc      
! assign ( resid  17 and name H8   )( resid  16 and name Q5'  )  3.95  0.36  0.36 ! OFF     
assign ( resid  17 and name H8   )( resid  17 and name H2'  )  2.43  0.39  0.39 ! nc      
assign ( resid  18 and name H8   )( resid  17 and name H1'  )  3.09  0.89  0.89 ! ub+0.5  
assign ( resid  18 and name H8   )( resid  18 and name H1'  )  2.95  0.94  0.94 ! ub+0.5  
assign (( resid  18 and name H5'  ) or ( resid  18 and name H5'' )) 
                                  ( resid  18 and name H8   )  3.81  0.70  0.70 ! nc      
assign ( resid  18 and name H1'  )( resid  18 and name H2'  )  2.97  0.65  0.66 ! ub+0.5  
assign ( resid  18 and name H1'  )( resid  18 and name H2'' )  2.12  0.16  0.15 ! nc      
assign ( resid  18 and name H1'  )( resid  18 and name H3'  )  3.56  0.89  0.89 ! ub+1    
assign ( resid  19 and name H8   )( resid  19 and name H3'  )  3.44  1.04  1.04 ! ub+1    
assign ( resid  19 and name H2'' )( resid  19 and name H4'  )  4.47  1.24  1.25 ! ub+1    
assign ( resid  20 and name H6   )( resid  19 and name H1'  )  3.50  0.49  0.48 ! nc      
assign ( resid  20 and name H6   )( resid  19 and name H2'  )  3.47  0.47  0.47 ! ub+0.5  
assign ( resid  20 and name H6   )( resid  19 and name H2'' )  2.65  0.35  0.35 ! lb=2.3  
assign ( resid  20 and name H6   )( resid  20 and name H1'  )  3.42  0.62  0.62 ! nc      
assign ( resid  20 and name H6   )( resid  20 and name H2'  )  2.87  0.42  0.42 ! nc      
assign ( resid  20 and name H6   )( resid  20 and name H2'' )  3.29  0.96  0.96 ! ub+1    
assign ( resid  20 and name H6   )( resid  20 and name H3'  )  3.61  0.84  0.83 ! ub+0.8  
assign ( resid  20 and name H6   )( resid  20 and name H5'  )  3.40  0.77  0.77 ! nc      
assign ( resid  21 and name H8   )( resid  20 and name H3'  )  3.67  1.33  1.33 ! ub+1    
assign ( resid  21 and name H8   )( resid  21 and name H3'  )  3.54  0.94  0.93 ! ub+0.8  
assign (( resid  21 and name H2'  ) or ( resid  21 and name H2'' )) 
                                  ( resid  21 and name H5'  )  3.25  1.03  1.03 ! ub+1.5  
assign (( resid  21 and name H2'  ) or ( resid  21 and name H2'' )) 
                                  ( resid  22 and name H6   )  3.42  0.42  0.42 ! ub+0.3  
assign ( resid  22 and name H6   )( resid  22 and name H2'  )  2.33  0.30  0.29 ! nc      
assign ( resid  22 and name H1'  )( resid  22 and name H2'' )  2.08  0.11  0.11 ! nc      
assign ( resid  23 and name H6   )( resid  22 and name H4'  )  4.29  1.51  1.51 ! ub=5.8  
assign ( resid  23 and name H5   )( resid  22 and name H2'  )  2.75  0.88  0.88 ! ub+0.5  
assign ( resid  23 and name H5   )( resid  22 and name H2'' )  2.61  0.45  0.45 ! nc      
assign ( resid  23 and name H5   )( resid  23 and name H2'  )  3.43  1.29  1.29 ! ub+1.5  
! assign ( resid  23 and name H5   )( resid  23 and name H2'' )  3.28  0.60  0.59 ! OFF     
assign ( resid  23 and name H1'  )( resid  23 and name H3'  )  3.96  1.52  1.53 ! ub+1    
assign ( resid  24 and name H8   )( resid  23 and name H2'' )  2.63  0.33  0.33 ! lb=2.3  
assign ( resid  24 and name H8   )( resid  23 and name H3'  )  4.43  1.15  1.16 ! nc      
assign ( resid  24 and name H8   )( resid  24 and name H2'  )  2.17  0.18  0.19 ! nc      
assign ( resid  24 and name H8   )( resid  24 and name H2'' )  2.93  0.81  0.81 ! ub+1    
assign ( resid  24 and name H8   )( resid  24 and name H5'  )  3.17  0.46  0.46 ! nc      
assign ( resid  24 and name H8   )( resid  24 and name H5'' )  3.75  1.02  1.02 ! ub+0.5  
assign ( resid  25 and name H6   )( resid  24 and name H2'' )  2.52  0.22  0.22 ! lb=2.3  
assign ( resid  25 and name H6   )( resid  24 and name H4'  )  4.21  1.60  1.59 ! ub=5.8  
assign ( resid  25 and name H6   )( resid  24 and name H8   )  5.00  0.40  0.40 ! gen     
assign ( resid  25 and name H5   )( resid  24 and name H1'  )  3.46  1.24  1.24 ! ub=4.7  
assign ( resid  25 and name H5   )( resid  24 and name H2'  )  2.85  0.46  0.46 ! nc      
assign ( resid  25 and name H5   )( resid  24 and name H2'' )  2.43  0.40  0.41 ! nc      
assign ( resid  25 and name H6   )( resid  25 and name H2'  )  2.52  0.44  0.44 ! nc      
assign ( resid  25 and name H6   )( resid  25 and name H3'  )  3.77  1.15  1.15 ! ub+0.5  
assign ( resid  25 and name H1'  )( resid  25 and name H2'  )  2.39  0.69  0.69 ! ub+0.5  
assign ( resid  26 and name H8   )( resid  25 and name H3'  )  4.25  1.00  1.00 ! nc      
assign ( resid  26 and name H8   )( resid  25 and name H6   )  5.00  0.40  0.40 ! gen     
assign ( resid  26 and name H8   )( resid  26 and name H2'  )  2.25  0.16  0.15 ! nc      
assign ( resid  26 and name H8   )( resid  26 and name H4'  )  4.72  1.31  1.31 ! ub+1    
assign (( resid  26 and name H5'  ) or ( resid  26 and name H5'' )) 
                                  ( resid  26 and name H8   )  3.88  0.99  0.99 ! nc      
! assign ( resid  26 and name H2'' )( resid  26 and name H3'  )  0.00  0.00  0.00 ! nc      
assign (( resid  26 and name H5'  ) or ( resid  26 and name H5'' )) 
                                  ( resid  26 and name H3'  )  3.00  1.00  1.00 ! ub+1    

set message=on echo=on end


! Class 3 Distance Restraints

set message=off echo=off end
! assign ( resid   1 and name H5   )( resid   1 and name H2'' )  2.74  0.60  0.59 ! OFF     
assign ( resid   1 and name H1'  )( resid   1 and name H2'  )  2.51  0.51  0.51 ! ub+0.5  
assign ( resid   1 and name H1'  )( resid   1 and name H2'' )  2.46  0.36  0.36 ! nc      
assign ( resid   1 and name H3'  )( resid   1 and name H4'  )  2.66  0.54  0.53 ! nc      
! assign ( resid   1 and name H1'  )( resid   2 and name H5'' )  3.22  0.98  0.98 ! OFF     
assign ( resid   2 and name H8   )( resid   2 and name H2'  )  2.26  0.28  0.29 ! nc      
assign ( resid   2 and name H8   )( resid   2 and name H2'' )  2.88  0.81  0.81 ! ub+1.2  
assign ( resid   2 and name H1'  )( resid   2 and name H3'  )  3.04  1.01  1.01 ! ub+1    
assign ( resid   2 and name H3'  )( resid   2 and name H4'  )  2.58  0.35  0.35 ! ub+0.3  
assign ( resid   2 and name H3'  )( resid   2 and name H5'  )  2.87  0.89  0.88 ! ub+1.5  
assign ( resid   2 and name H3'  )( resid   2 and name H5'' )  2.90  0.82  0.82 ! ub+1    
assign ( resid   3 and name H6   )( resid   2 and name H2'' )  2.54  0.24  0.23 ! lb=2.3  
assign ( resid   3 and name H5   )( resid   2 and name H2'  )  2.93  0.55  0.55 ! nc      
assign ( resid   3 and name H6   )( resid   3 and name H2'  )  2.37  0.23  0.22 ! nc      
assign ( resid   3 and name H6   )( resid   3 and name H2'' )  2.94  0.71  0.71 ! ub+1    
assign ( resid   3 and name H6   )( resid   3 and name H4'  )  3.85  0.99  1.00 ! ub+1    
assign (( resid   3 and name H5'  ) or ( resid   3 and name H5'' )) 
                                  ( resid   3 and name H6   )  3.54  0.64  0.63 ! nc      
! assign ( resid   3 and name H5   )( resid   3 and name H2'' )  3.20  0.60  0.59 ! OFF     
assign ( resid   3 and name H1'  )( resid   3 and name H2'  )  2.39  0.51  0.51 ! ub+0.5  
assign ( resid   3 and name H1'  )( resid   3 and name H2'' )  2.20  0.17  0.17 ! nc      
assign ( resid   3 and name H1'  )( resid   3 and name H3'  )  2.92  0.96  0.96 ! ub+1    
assign ( resid   3 and name H2'' )( resid   3 and name H3'  )  2.82  0.45  0.45 ! nc      
assign ( resid   3 and name H2'  )( resid   3 and name H4'  )  2.73  1.07  1.07 ! ub+1    
assign ( resid   3 and name H1'  )( resid   4 and name H4'  )  3.93  1.17  1.17 ! ub=5.1  
assign ( resid   4 and name H8   )( resid   4 and name H2'' )  3.14  0.95  0.95 ! ub+1    
assign ( resid   4 and name H1'  )( resid   4 and name H2'  )  2.97  0.75  0.75 ! ub+0.5  
assign ( resid   4 and name H1'  )( resid   4 and name H2'' )  2.22  0.27  0.27 ! nc      
! assign ( resid   4 and name H1'  )( resid   4 and name H5'' )  3.68  0.58  0.58 ! OFF     
assign ( resid   4 and name H2'  )( resid   4 and name H3'  )  2.59  0.26  0.26 ! nc      
assign ( resid   4 and name H2'' )( resid   4 and name H3'  )  2.71  0.43  0.42 ! nc      
assign ( resid   4 and name H3'  )( resid   4 and name H4'  )  2.54  0.22  0.22 ! nc      
assign ( resid   4 and name H3'  )( resid   4 and name H5'  )  2.94  0.90  0.90 ! ub+1.5  
assign ( resid   4 and name H3'  )( resid   4 and name H5'' )  2.94  0.83  0.83 ! ub+1    
assign ( resid   5 and name H8   )( resid   4 and name H2'' )  2.81  0.51  0.51 ! lb=2.3  
assign ( resid   5 and name H8   )( resid   5 and name H4'  )  3.64  1.78  1.77 ! ub+1    
assign ( resid   5 and name H1'  )( resid   5 and name H2'  )  2.55  0.49  0.50 ! ub+0.5  
assign ( resid   5 and name H2'' )( resid   5 and name H4'  )  3.53  1.07  1.07 ! ub+1    
assign ( resid   5 and name H3'  )( resid   5 and name H4'  )  2.56  0.37  0.37 ! ub+0.3  
assign (( resid   5 and name H5'  ) or ( resid   5 and name H5'' )) 
                                  ( resid   5 and name H3'  )  2.78  0.72  0.72 ! ub+1    
assign ( resid   5 and name H1'  )( resid   6 and name H3'  )  4.43  1.57  1.57 ! ub=6    
assign ( resid   6 and name H6   )( resid   5 and name H2'' )  2.88  0.58  0.58 ! lb=2.3  
assign ( resid   6 and name H6   )( resid   5 and name H4'  )  4.11  1.70  1.69 ! ub=5.8  
assign ( resid   6 and name H6   )( resid   6 and name H2'' )  2.85  1.02  1.02 ! ub+1    
assign ( resid   6 and name H5#  )( resid   6 and name H2'  )  4.22  1.08  1.08 ! nc      
! assign ( resid   6 and name H5#  )( resid   6 and name H2'' )  3.82  0.60  0.60 ! OFF     
assign ( resid   6 and name H1'  )( resid   6 and name H3'  )  3.45  1.19  1.19 ! ub+1    
! assign ( resid   6 and name H5#  )( resid   6 and name H4'  )  4.96  1.16  1.16 ! OFF     
assign ( resid   7 and name H8   )( resid   7 and name H1'  )  2.38  0.27  0.27 ! nc      
assign ( resid   7 and name H1'  )( resid   7 and name H3'  )  3.41  0.97  0.97 ! ub+1    
assign ( resid   8 and name H6   )( resid   7 and name H3'  )  4.00  0.90  0.89 ! nc      
! assign ( resid   8 and name Q2'  )( resid   7 and name H3'  )  3.62  0.72  0.71 ! OFF     
assign (( resid   8 and name H2'  ) or ( resid   8 and name H2'' )) 
                                  ( resid   8 and name H6   )  2.96  0.44  0.44 ! ub+0.5  
assign ( resid   8 and name H6   )( resid   8 and name H3'  )  3.43  0.84  0.84 ! ub+0.5  
assign (( resid   8 and name H2'  ) or ( resid   8 and name H2'' )) 
                                  ( resid   8 and name H1'  )  2.44  0.42  0.42 ! ub+0.5  
assign ( resid   8 and name H1'  )( resid   8 and name H4'  )  3.19  0.96  0.96 ! ub+1    
assign (( resid   8 and name H2'  ) or ( resid   8 and name H2'' )) 
                                  ( resid   8 and name H3'  )  2.65  0.34  0.34 ! nc      
assign (( resid   8 and name H5'  ) or ( resid   8 and name H5'' )) 
                                  ( resid   8 and name H3'  )  2.75  0.72  0.72 ! ub+1    
assign ( resid   8 and name H1'  )( resid   9 and name H3'  )  4.20  1.80  1.80 ! ub=6    
assign (( resid   8 and name H2'  ) or ( resid   8 and name H2'' )) 
                                  ( resid   9 and name H6   )  3.37  0.37  0.37 ! ub+0.5  
assign ( resid   9 and name H6   )( resid   8 and name H3'  )  3.89  0.90  0.90 ! ub+0.5  
assign (( resid   8 and name H2'  ) or ( resid   8 and name H2'' )) 
                                  ( resid   9 and name H5   )  2.92  0.36  0.37 ! nc      
assign ( resid   9 and name H6   )( resid   9 and name H4'  )  3.54  1.05  1.05 ! ub+1    
assign (( resid   9 and name H5'  ) or ( resid   9 and name H5'' )) 
                                  ( resid   9 and name H6   )  3.54  0.79  0.79 ! nc      
! assign ( resid   9 and name H5   )( resid   9 and name H2'' )  2.91  0.56  0.55 ! OFF     
! assign ( resid   9 and name H5   )( resid   9 and name Q5'  )  4.01  0.73  0.73 ! OFF     
assign ( resid   9 and name H1'  )( resid   9 and name H2'' )  2.25  0.17  0.17 ! nc      
assign ( resid   9 and name H1'  )( resid   9 and name H3'  )  3.15  1.28  1.28 ! ub+1    
assign ( resid   9 and name H2'  )( resid   9 and name H3'  )  2.92  0.60  0.59 ! nc      
assign ( resid   9 and name H2'' )( resid   9 and name H3'  )  2.52  0.21  0.21 ! nc      
assign ( resid  10 and name H6   )( resid   9 and name H2'  )  3.47  0.47  0.47 ! ub+1    
assign ( resid  10 and name H6   )( resid   9 and name H4'  )  4.42  1.38  1.38 ! ub=5.8  
assign ( resid  10 and name H6   )( resid   9 and name H6   )  5.00  0.40  0.40 ! gen     
assign ( resid  10 and name H5   )( resid   9 and name H2'' )  2.48  0.42  0.42 ! nc      
assign ( resid  10 and name H6   )( resid  10 and name H1'  )  3.08  0.96  0.96 ! ub+0.5  
assign ( resid  10 and name H6   )( resid  10 and name H2'' )  2.87  0.79  0.79 ! ub+1.2  
assign ( resid  10 and name H6   )( resid  10 and name H4'  )  3.62  1.00  1.00 ! ub+1.5  
assign (( resid  10 and name H5'  ) or ( resid  10 and name H5'' )) 
                                  ( resid  10 and name H6   )  3.73  0.68  0.68 ! nc      
assign ( resid  10 and name H2'  )( resid  10 and name H3'  )  2.52  0.37  0.37 ! nc      
assign ( resid  10 and name H2'' )( resid  10 and name H3'  )  2.44  0.27  0.27 ! nc      
assign ( resid  11 and name H8   )( resid  10 and name H1'  )  3.12  0.73  0.73 ! ub+0.5  
assign ( resid  11 and name H8   )( resid  10 and name H2'  )  3.48  0.48  0.48 ! ub+0.5  
assign ( resid  11 and name H8   )( resid  11 and name H1'  )  3.10  0.88  0.88 ! ub+1.3  
assign ( resid  11 and name H1'  )( resid  11 and name H3'  )  3.33  0.87  0.87 ! ub+1    
assign ( resid  11 and name H3'  )( resid  11 and name H4'  )  2.42  0.28  0.29 ! nc      
assign ( resid  11 and name H3'  )( resid  11 and name H5'  )  2.88  0.94  0.94 ! ub+1.5  
assign ( resid  11 and name H3'  )( resid  11 and name H5'' )  3.03  1.08  1.08 ! ub+1    
assign ( resid  11 and name H8   )( resid  12 and name H5   )  3.83  0.92  0.92 ! ub+4.75 
assign ( resid  12 and name H6   )( resid  11 and name H1'  )  3.04  0.70  0.70 ! ub+0.5  
assign ( resid  12 and name H6   )( resid  11 and name H2'  )  3.54  0.54  0.54 ! ub+0.3  
assign ( resid  12 and name H6   )( resid  11 and name H3'  )  4.38  0.88  0.88 ! ub+0.5  
assign ( resid  12 and name H6   )( resid  12 and name H2'' )  2.92  0.83  0.83 ! ub+1    
assign ( resid  12 and name H5   )( resid  12 and name H1'  )  4.12  1.29  1.29 ! ub+0.5  
assign ( resid  12 and name H1'  )( resid  12 and name H2'' )  2.15  0.16  0.15 ! nc      
assign ( resid  12 and name H1'  )( resid  12 and name H4'  )  3.15  0.90  0.90 ! ub+1    
assign ( resid  12 and name H2'  )( resid  12 and name H3'  )  2.71  0.46  0.46 ! nc      
assign ( resid  12 and name H2'' )( resid  12 and name H3'  )  2.65  0.32  0.32 ! nc      
assign ( resid  12 and name H2'  )( resid  12 and name H4'  )  3.13  1.26  1.26 ! ub+1    
assign ( resid  12 and name H1'  )( resid  13 and name H3'  )  4.56  1.43  1.44 ! ub=6    
assign ( resid  13 and name H8   )( resid  12 and name H2'' )  2.82  0.52  0.52 ! lb=2.3  
assign ( resid  13 and name H8   )( resid  13 and name H2'' )  2.92  0.99  0.99 ! ub+1    
assign ( resid  13 and name H1'  )( resid  13 and name H4'  )  3.20  0.95  0.95 ! ub+1    
assign (( resid  13 and name H5'  ) or ( resid  13 and name H5'' )) 
                                  ( resid  13 and name H1'  )  3.88  0.99  0.99 ! ub+1    
assign ( resid  13 and name H3'  )( resid  13 and name H4'  )  2.44  0.33  0.33 ! nc      
! assign ( resid  14 and name H5   )( resid  14 and name H2'' )  3.69  0.76  0.76 ! OFF     
assign ( resid  14 and name H1'  )( resid  14 and name H2'  )  2.37  0.49  0.48 ! ub+0.5  
assign ( resid  14 and name H1'  )( resid  14 and name H2'' )  2.52  0.35  0.35 ! nc      
assign ( resid  14 and name H3'  )( resid  14 and name H4'  )  2.53  0.49  0.49 ! nc      
! assign ( resid  14 and name H1'  )( resid  15 and name H5'' )  3.19  1.02  1.02 ! OFF     
assign ( resid  15 and name H8   )( resid  15 and name H2'  )  2.27  0.28  0.28 ! nc      
assign ( resid  15 and name H8   )( resid  15 and name H2'' )  2.90  0.82  0.82 ! ub+1.2  
assign ( resid  15 and name H1'  )( resid  15 and name H3'  )  3.01  0.98  0.98 ! ub+1    
assign ( resid  15 and name H3'  )( resid  15 and name H4'  )  2.58  0.38  0.38 ! ub+0.3  
assign ( resid  15 and name H3'  )( resid  15 and name H5'  )  2.83  0.89  0.89 ! ub+1.5  
assign ( resid  15 and name H3'  )( resid  15 and name H5'' )  2.90  0.97  0.98 ! ub+1    
assign ( resid  16 and name H6   )( resid  15 and name H2'' )  2.62  0.32  0.32 ! lb=2.3  
assign ( resid  16 and name H5   )( resid  15 and name H2'  )  3.00  0.56  0.56 ! nc      
assign ( resid  16 and name H6   )( resid  16 and name H2'  )  2.29  0.17  0.17 ! nc      
assign ( resid  16 and name H6   )( resid  16 and name H2'' )  2.94  0.75  0.75 ! ub+1.2  
assign ( resid  16 and name H6   )( resid  16 and name H4'  )  3.88  1.08  1.08 ! ub+1    
assign (( resid  16 and name H5'  ) or ( resid  16 and name H5'' )) 
                                  ( resid  16 and name H6   )  3.32  0.76  0.76 ! ub+0.5  
! assign ( resid  16 and name H5   )( resid  16 and name H2'' )  3.04  0.77  0.76 ! OFF     
assign ( resid  16 and name H1'  )( resid  16 and name H3'  )  3.06  1.39  1.39 ! ub+1    
assign ( resid  17 and name H8   )( resid  17 and name H2'' )  3.18  1.13  1.13 ! ub+1    
assign ( resid  17 and name H8   )( resid  17 and name H5'  )  3.09  0.80  0.80 ! nc      
assign ( resid  17 and name H1'  )( resid  17 and name H2'  )  3.10  0.88  0.88 ! ub+0.5  
assign ( resid  17 and name H1'  )( resid  17 and name H2'' )  2.29  0.40  0.40 ! nc      
assign ( resid  17 and name H2'  )( resid  17 and name H4'  )  3.99  1.14  1.14 ! ub+1    
assign ( resid  17 and name H2'' )( resid  17 and name H4'  )  3.35  0.95  0.95 ! ub+1    
assign ( resid  17 and name H3'  )( resid  17 and name H4'  )  2.58  0.39  0.39 ! ub+0.3  
assign ( resid  17 and name H3'  )( resid  17 and name H5'  )  2.90  0.95  0.94 ! ub+1.5  
assign ( resid  17 and name H3'  )( resid  17 and name H5'' )  2.88  0.91  0.90 ! ub+1    
assign ( resid  17 and name H1'  )( resid  18 and name H4'  )  3.83  1.27  1.27 ! ub=5.1  
assign ( resid  18 and name H8   )( resid  17 and name H2'  )  3.42  0.42  0.43 ! ub+1    
assign ( resid  18 and name H8   )( resid  17 and name H2'' )  2.88  0.58  0.59 ! lb=2.3  
assign ( resid  18 and name H8   )( resid  17 and name H8   )  5.00  0.40  0.40 ! gen     
assign ( resid  18 and name H8   )( resid  18 and name H2'  )  2.38  0.31  0.32 ! nc      
assign ( resid  18 and name H8   )( resid  18 and name H2'' )  3.46  1.10  1.11 ! ub+1    
assign ( resid  19 and name H8   )( resid  18 and name H2'  )  3.46  0.46  0.46 ! ub+0.5  
assign ( resid  19 and name H8   )( resid  18 and name H2'' )  2.85  0.55  0.55 ! lb=2.3  
assign ( resid  19 and name H8   )( resid  18 and name H8   )  5.50  0.50  0.50 ! gen     
assign ( resid  19 and name H8   )( resid  19 and name H2'  )  2.31  0.40  0.40 ! nc      
assign ( resid  19 and name H8   )( resid  19 and name H2'' )  2.92  0.90  0.90 ! ub+1    
assign ( resid  19 and name H8   )( resid  19 and name H4'  )  4.50  1.52  1.51 ! ub+1    
assign (( resid  19 and name H5'  ) or ( resid  19 and name H5'' )) 
                                  ( resid  19 and name H8   )  3.67  0.85  0.85 ! nc      
assign ( resid  19 and name H1'  )( resid  19 and name H4'  )  3.56  0.94  0.94 ! ub+1    
assign ( resid  19 and name H3'  )( resid  19 and name H4'  )  2.48  0.45  0.45 ! ub+0.3  
assign ( resid  19 and name H8   )( resid  20 and name H5   )  4.07  0.68  0.68 ! ub+4.75 
assign ( resid  19 and name H1'  )( resid  20 and name H5'  )  4.20  0.80  0.80 ! gen     
! assign ( resid  19 and name H2'' )( resid  20 and name H5'  )  3.17  0.67  0.67 ! OFF     
assign ( resid  20 and name H6   )( resid  19 and name H3'  )  4.31  0.68  0.68 ! nc      
assign ( resid  20 and name H6   )( resid  19 and name H8   )  5.00  0.40  0.40 ! gen     
assign ( resid  20 and name H1'  )( resid  19 and name H1'  )  3.77  1.19  1.19 ! ub+0.5  
assign ( resid  20 and name H6   )( resid  20 and name H4'  )  4.53  1.09  1.08 ! ub+1    
assign ( resid  20 and name H6   )( resid  20 and name H5'' )  3.62  0.92  0.92 ! ub+0.5  
assign ( resid  20 and name H5   )( resid  20 and name H2'  )  4.21  1.81  1.82 ! ub+1.5  
assign ( resid  20 and name H1'  )( resid  20 and name H4'  )  2.91  0.86  0.86 ! ub+1    
assign ( resid  20 and name H2'' )( resid  20 and name H4'  )  2.92  0.98  0.98 ! ub+1    
assign ( resid  20 and name H3'  )( resid  20 and name H5'  )  3.09  1.00  1.00 ! ub+1.5  
! assign ( resid  20 and name H2'' )( resid  21 and name H5'' )  3.02  0.67  0.67 ! OFF     
assign ( resid  21 and name H8   )( resid  20 and name H6   )  5.50  0.50  0.50 ! gen     
assign ( resid  21 and name H8   )( resid  21 and name H4'  )  4.55  1.96  1.96 ! ub+1    
assign ( resid  21 and name H8   )( resid  21 and name H5'  )  3.17  0.85  0.85 ! nc      
assign ( resid  21 and name H8   )( resid  21 and name H5'' )  3.88  0.98  0.99 ! ub+0.5  
assign ( resid  21 and name H1'  )( resid  21 and name H4'  )  3.62  1.28  1.28 ! ub+1    
assign (( resid  21 and name H2'  ) or ( resid  21 and name H2'' )) 
                                  ( resid  21 and name H3'  )  2.54  0.21  0.21 ! nc      
assign (( resid  21 and name H2'  ) or ( resid  21 and name H2'' )) 
                                  ( resid  21 and name H5'' )  3.61  1.27  1.27 ! ub+1.5  
assign ( resid  21 and name H3'  )( resid  21 and name H5'' )  3.01  0.80  0.80 ! ub+1    
assign ( resid  22 and name H1'  )( resid  21 and name H1'  )  4.26  1.13  1.13 ! ub+0.5  
assign ( resid  22 and name H6   )( resid  22 and name H2'' )  3.18  1.05  1.05 ! ub+1    
assign ( resid  22 and name H6   )( resid  22 and name H4'  )  3.46  1.06  1.07 ! ub+1.5  
assign ( resid  22 and name H1'  )( resid  22 and name H4'  )  3.41  1.03  1.03 ! ub+1    
assign ( resid  22 and name H3'  )( resid  22 and name H4'  )  2.30  0.41  0.41 ! ub+0.5  
assign ( resid  23 and name H6   )( resid  22 and name H6   )  5.00  0.40  0.40 ! gen     
assign ( resid  23 and name H6   )( resid  23 and name H4'  )  3.74  1.06  1.06 ! ub+1.5  
assign (( resid  23 and name H5'  ) or ( resid  23 and name H5'' )) 
                                  ( resid  23 and name H6   )  4.38  0.79  0.79 ! nc      
assign ( resid  23 and name H1'  )( resid  23 and name H2'  )  2.35  0.68  0.68 ! ub+0.5  
assign ( resid  23 and name H1'  )( resid  23 and name H2'' )  2.20  0.15  0.15 ! nc      
assign ( resid  23 and name H2'  )( resid  23 and name H3'  )  2.43  0.32  0.32 ! nc      
assign ( resid  23 and name H2'' )( resid  23 and name H3'  )  2.46  0.23  0.23 ! nc      
assign ( resid  24 and name H8   )( resid  23 and name H2'  )  3.39  0.39  0.39 ! ub+0.5  
assign ( resid  24 and name H8   )( resid  23 and name H6   )  5.00  0.40  0.40 ! gen     
assign ( resid  24 and name H1'  )( resid  24 and name H3'  )  3.27  0.90  0.90 ! ub+1    
assign ( resid  24 and name H3'  )( resid  24 and name H4'  )  2.54  0.42  0.42 ! ub+0.3  
assign ( resid  24 and name H3'  )( resid  24 and name H5'  )  2.87  0.94  0.94 ! ub+1.5  
assign ( resid  24 and name H3'  )( resid  24 and name H5'' )  2.97  1.01  1.01 ! ub+1    
assign ( resid  24 and name H1'  )( resid  25 and name H2'  )  3.82  1.18  1.18 ! ub=5    
assign ( resid  25 and name H6   )( resid  24 and name H1'  )  3.12  0.71  0.71 ! ub+0.5  
assign ( resid  25 and name H6   )( resid  24 and name H2'  )  3.48  0.48  0.48 ! ub+0.3  
assign ( resid  25 and name H6   )( resid  24 and name H3'  )  4.26  0.93  0.93 ! ub+0.5  
assign ( resid  25 and name H6   )( resid  25 and name H2'' )  2.88  0.75  0.75 ! ub+1    
assign ( resid  25 and name H5   )( resid  25 and name H1'  )  4.45  1.31  1.30 ! ub+0.5  
assign ( resid  25 and name H1'  )( resid  25 and name H2'' )  2.20  0.18  0.18 ! nc      
assign ( resid  25 and name H1'  )( resid  25 and name H4'  )  3.19  0.94  0.94 ! ub+1    
assign ( resid  25 and name H2'  )( resid  25 and name H3'  )  2.70  0.51  0.51 ! nc      
assign ( resid  25 and name H2'' )( resid  25 and name H3'  )  2.60  0.35  0.35 ! nc      
assign ( resid  25 and name H2'  )( resid  25 and name H4'  )  3.06  1.33  1.33 ! ub+1    
assign ( resid  25 and name H1'  )( resid  26 and name H3'  )  4.54  1.46  1.46 ! ub=6    
assign ( resid  26 and name H8   )( resid  25 and name H2'' )  2.77  0.48  0.48 ! lb=2.3  
assign ( resid  26 and name H8   )( resid  26 and name H2'' )  2.89  1.03  1.03 ! ub+1    
assign ( resid  26 and name H1'  )( resid  26 and name H4'  )  3.21  1.05  1.05 ! ub+1    
assign (( resid  26 and name H5'  ) or ( resid  26 and name H5'' )) 
                                  ( resid  26 and name H1'  )  3.93  0.98  0.98 ! ub+1    
assign ( resid  26 and name H3'  )( resid  26 and name H4'  )  2.40  0.38  0.38 ! nc      

set message=on echo=on end


! Class 4 Distance Restraints

set message=off echo=off end
assign ( resid   1 and name H1'  )( resid   1 and name H4'  )  3.08  0.98  0.97 ! ub+1    
assign ( resid   1 and name H2'  )( resid   1 and name H4'  )  2.87  1.13  1.12 ! ub+1.5  
assign ( resid   1 and name H2'' )( resid   1 and name H4'  )  3.16  1.01  1.00 ! ub+1.5  
assign ( resid   3 and name H6   )( resid   2 and name H2'  )  3.48  0.48  0.48 ! ub+0.3  
assign ( resid   3 and name H5   )( resid   3 and name H1'  )  5.50  1.25  1.25 ! ub+0.5  
assign ( resid   3 and name H1'  )( resid   3 and name H4'  )  3.23  0.83  0.83 ! ub+1    
assign ( resid   3 and name H2'  )( resid   3 and name H3'  )  2.62  0.54  0.54 ! nc      
assign ( resid   3 and name H3'  )( resid   3 and name H4'  )  2.34  0.39  0.39 ! ub=0.5  
! assign ( resid   3 and name H1'  )( resid   4 and name H5'' )  3.33  0.86  0.87 ! OFF     
assign ( resid   5 and name H1'  )( resid   5 and name H4'  )  3.38  0.98  0.99 ! ub+1    
assign ( resid   8 and name H6   )( resid   8 and name H4'  )  3.73  1.44  1.44 ! ub+1    
assign (( resid   8 and name H5'  ) or ( resid   8 and name H5'' )) 
                                  ( resid   8 and name H6   )  3.44  0.94  0.94 ! ub+0.5  
assign (( resid   8 and name H5'  ) or ( resid   8 and name H5'' )) 
                                  ( resid   8 and name H1'  )  3.83  1.25  1.25 ! ub+1.5  
assign ( resid   8 and name H3'  )( resid   8 and name H4'  )  2.54  0.36  0.37 ! nc      
assign ( resid   8 and name H1'  )( resid   9 and name H4'  )  3.77  1.33  1.33 ! ub=5.1  
assign ( resid   9 and name H6   )( resid   8 and name H4'  )  4.43  1.36  1.37 ! ub=5.8  
assign ( resid   9 and name H6   )( resid   9 and name H2'' )  2.83  0.84  0.85 ! ub+1.2  
assign ( resid   9 and name H6   )( resid  10 and name H5   )  3.58  1.17  1.17 ! ub+4.75 
assign ( resid  10 and name H6   )( resid   9 and name H2'' )  2.93  0.63  0.63 ! lb=2.3  
assign ( resid  10 and name H5   )( resid   9 and name H2'  )  2.91  0.64  0.64 ! ub+0.5  
assign ( resid  10 and name H5   )( resid  10 and name H2'  )  3.19  1.02  1.02 ! ub+1.5  
assign ( resid  10 and name H1'  )( resid  10 and name H2'  )  2.50  0.72  0.72 ! ub+0.5  
assign ( resid  10 and name H1'  )( resid  10 and name H2'' )  2.21  0.23  0.24 ! nc      
assign ( resid  12 and name H2'' )( resid  12 and name H4'  )  3.07  0.94  0.94 ! ub+1.3  
assign ( resid  12 and name H1'  )( resid  13 and name H2'  )  4.04  0.96  0.96 ! ub=5    
assign ( resid  13 and name H2'  )( resid  13 and name H4'  )  3.31  1.10  1.10 ! ub+1    
assign ( resid  13 and name H2'' )( resid  13 and name H4'  )  3.04  0.87  0.86 ! ub+1    
assign ( resid  14 and name H1'  )( resid  14 and name H4'  )  3.10  0.95  0.96 ! ub+1    
assign ( resid  14 and name H2'  )( resid  14 and name H4'  )  2.69  0.92  0.92 ! ub+1    
assign ( resid  14 and name H2'' )( resid  14 and name H4'  )  3.33  1.12  1.12 ! ub+1.5  
assign ( resid  16 and name H6   )( resid  15 and name H2'  )  3.50  0.50  0.50 ! ub+0.3  
assign ( resid  16 and name H5   )( resid  16 and name H1'  )  4.66  1.08  1.08 ! ub+0.5  
assign ( resid  16 and name H1'  )( resid  16 and name H4'  )  3.17  0.90  0.89 ! ub+1    
assign ( resid  16 and name H3'  )( resid  16 and name H4'  )  2.36  0.43  0.44 ! ub+0.5  
! assign ( resid  16 and name H1'  )( resid  17 and name H5'' )  3.28  0.92  0.92 ! OFF     
assign ( resid  18 and name H2'  )( resid  18 and name H4'  )  3.34  0.99  1.00 ! ub+1    
assign (( resid  18 and name H5'  ) or ( resid  18 and name H5'' )) 
                                  ( resid  18 and name H3'  )  2.90  0.80  0.80 ! ub+1    
assign (( resid  19 and name H5'  ) or ( resid  19 and name H5'' )) 
                                  ( resid  19 and name H3'  )  2.90  0.79  0.79 ! ub+1    
assign ( resid  19 and name H1'  )( resid  20 and name H3'  )  4.11  1.89  1.89 ! ub=6    
assign ( resid  20 and name H1'  )( resid  20 and name H2'' )  2.24  0.20  0.20 ! nc      
assign ( resid  20 and name H1'  )( resid  20 and name H5'  )  3.94  0.71  0.71 ! ub=0.5  
assign ( resid  20 and name H2'  )( resid  20 and name H3'  )  2.43  0.30  0.30 ! nc      
assign ( resid  20 and name H2'' )( resid  20 and name H3'  )  2.48  0.33  0.33 ! ub+0.3  
assign ( resid  20 and name H3'  )( resid  20 and name H4'  )  2.50  0.36  0.37 ! ub+0.3  
assign ( resid  21 and name H3'  )( resid  21 and name H5'  )  3.04  0.90  0.90 ! ub+1.5  
assign ( resid  21 and name H2   )( resid  22 and name H1'  )  4.27  0.73  0.73 ! ub=5    
assign ( resid  22 and name H6   )( resid  21 and name H3'  )  4.12  0.95  0.94 ! ub+0.5  
assign ( resid  22 and name H6   )( resid  22 and name H1'  )  2.76  0.95  0.95 ! ub+1.1  
assign ( resid  23 and name H6   )( resid  22 and name H2'  )  3.38  0.38  0.38 ! ub+0.5  
assign ( resid  23 and name H6   )( resid  22 and name H2'' )  2.61  0.31  0.31 ! lb=2.3  
assign ( resid  23 and name H5   )( resid  22 and name H5   )  3.54  1.19  1.19 ! ub+0.5  
assign ( resid  23 and name H6   )( resid  23 and name H2'  )  2.63  0.53  0.54 ! nc      
assign ( resid  23 and name H6   )( resid  23 and name H2'' )  2.92  0.91  0.91 ! ub+1    
assign ( resid  23 and name H2'  )( resid  23 and name H4'  )  3.41  0.92  0.92 ! ub+1    
assign ( resid  24 and name H8   )( resid  23 and name H1'  )  3.16  0.74  0.73 ! ub+0.5  
assign ( resid  24 and name H8   )( resid  24 and name H1'  )  3.06  0.88  0.88 ! ub+1.2  
assign ( resid  24 and name H8   )( resid  25 and name H5   )  3.81  0.94  0.94 ! ub+4.75 
assign ( resid  25 and name H2'' )( resid  25 and name H4'  )  3.08  0.91  0.90 ! ub+1.3  
assign ( resid  25 and name H1'  )( resid  26 and name H2'  )  4.07  0.93  0.93 ! ub=5    
assign ( resid  26 and name H2'  )( resid  26 and name H4'  )  3.25  1.08  1.08 ! ub+1    
assign ( resid  26 and name H2'' )( resid  26 and name H4'  )  2.98  0.90  0.90 ! ub+1    

set message=on echo=on end


! Class 5 Distance Restraints

set message=off echo=off end
assign ( resid   1 and name H1'  )( resid   2 and name H2'  )  4.08  0.92  0.92 ! ub=5    
assign ( resid   5 and name H8   )( resid   4 and name H4'  )  4.37  1.43  1.43 ! ub=5.8  
assign ( resid   6 and name H3'  )( resid   6 and name H4'  )  2.40  0.40  0.40 ! ub=0.5  
assign (( resid   6 and name H5'  ) or ( resid   6 and name H5'' )) 
                                  ( resid   6 and name H3'  )  2.90  0.65  0.65 ! ub+1    
! assign ( resid   7 and name H8   )( resid   7 and name H4'  )  3.78  1.55  1.55 ! OFF     
assign ( resid   9 and name H3'  )( resid   9 and name H4'  )  2.39  0.42  0.42 ! ub=0.5  
assign (( resid   9 and name H5'  ) or ( resid   9 and name H5'' )) 
                                  ( resid   9 and name H3'  )  3.00  0.75  0.75 ! ub+1    
assign ( resid  11 and name H1'  )( resid  12 and name H3'  )  4.58  1.43  1.42 ! ub=6    
assign ( resid  12 and name H6   )( resid  12 and name H4'  )  3.55  1.03  1.04 ! ub+1    
assign ( resid  12 and name H3'  )( resid  12 and name H4'  )  2.45  0.53  0.52 ! ub+0.5  
assign ( resid  14 and name H1'  )( resid  15 and name H2'  )  4.08  0.92  0.92 ! ub=5    
assign ( resid  16 and name H2'  )( resid  16 and name H3'  )  2.77  0.48  0.48 ! nc      
assign ( resid  16 and name H2'' )( resid  16 and name H3'  )  2.87  0.49  0.48 ! nc      
assign ( resid  21 and name H3'  )( resid  21 and name H4'  )  2.48  0.31  0.31 ! ub+0.3  
assign ( resid  22 and name H6   )( resid  23 and name H5   )  3.56  1.19  1.19 ! ub+4.75 
assign ( resid  23 and name H6   )( resid  23 and name H1'  )  3.06  0.98  0.98 ! ub+1    
assign ( resid  24 and name H1'  )( resid  25 and name H3'  )  4.64  1.35  1.36 ! ub=6    
assign ( resid  25 and name H6   )( resid  25 and name H4'  )  3.46  1.06  1.06 ! ub+1    
assign ( resid  25 and name H3'  )( resid  25 and name H4'  )  2.33  0.40  0.40 ! ub+0.3  

set message=on echo=on end


! 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 -120.0 130.0 2
assign  (resid  2 and name  C4') (resid  2 and name  C3')
        (resid  2 and name  O3') (resid  3 and name   P ) 40.0 -120.0 130.0 2
assign  (resid  3 and name  C4') (resid  3 and name  C3')
        (resid  3 and name  O3') (resid  4 and name   P ) 40.0 -120.0 130.0 2
assign  (resid  4 and name  C4') (resid  4 and name  C3')
        (resid  4 and name  O3') (resid  5 and name   P ) 40.0 -120.0 130.0 2
assign  (resid  5 and name  C4') (resid  5 and name  C3')
        (resid  5 and name  O3') (resid  6 and name   P ) 40.0 -120.0 130.0 2
assign  (resid  6 and name  C4') (resid  6 and name  C3')
        (resid  6 and name  O3') (resid  7 and name   P ) 40.0 -120.0 130.0 2
assign  (resid  7 and name  C4') (resid  7 and name  C3')
        (resid  7 and name  O3') (resid  8 and name   P ) 40.0 -120.0 130.0 2
assign  (resid  8 and name  C4') (resid  8 and name  C3')
        (resid  8 and name  O3') (resid  9 and name   P ) 40.0 -120.0 130.0 2
assign  (resid  9 and name  C4') (resid  9 and name  C3')
        (resid  9 and name  O3') (resid 10 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 10 and name  C4') (resid 10 and name  C3')
        (resid 10 and name  O3') (resid 11 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 11 and name  C4') (resid 11 and name  C3')
        (resid 11 and name  O3') (resid 12 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 12 and name  C4') (resid 12 and name  C3')
        (resid 12 and name  O3') (resid 13 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 14 and name  C4') (resid 14 and name  C3')
        (resid 14 and name  O3') (resid 15 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 15 and name  C4') (resid 15 and name  C3')
        (resid 15 and name  O3') (resid 16 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 16 and name  C4') (resid 16 and name  C3')
        (resid 16 and name  O3') (resid 17 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 17 and name  C4') (resid 17 and name  C3')
        (resid 17 and name  O3') (resid 18 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 18 and name  C4') (resid 18 and name  C3')
        (resid 18 and name  O3') (resid 19 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 19 and name  C4') (resid 19 and name  C3')
        (resid 19 and name  O3') (resid 20 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 20 and name  C4') (resid 20 and name  C3')
        (resid 20 and name  O3') (resid 21 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 21 and name  C4') (resid 21 and name  C3')
        (resid 21 and name  O3') (resid 22 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 22 and name  C4') (resid 22 and name  C3')
        (resid 22 and name  O3') (resid 23 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 23 and name  C4') (resid 23 and name  C3')
        (resid 23 and name  O3') (resid 24 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 24 and name  C4') (resid 24 and name  C3')
        (resid 24 and name  O3') (resid 25 and name   P ) 40.0 -120.0 130.0 2
assign  (resid 25 and name  C4') (resid 25 and name  C3')
        (resid 25 and name  O3') (resid 26 and name   P ) 40.0 -120.0 130.0 2
 
set message=on echo=on end


! Gamma Backbone Dihedral Angle Restraints

set message=off echo=off end

 assign (resid  1 and name C3') (resid  1 and name C4') 
        (resid  1 and name C5') (resid  1 and name O5')  10.0  60.0  40.0  2 
 assign (resid  2 and name C3') (resid  2 and name C4') 
        (resid  2 and name C5') (resid  2 and name O5')  10.0  60.0  40.0  2 
 assign (resid  3 and name C3') (resid  3 and name C4') 
        (resid  3 and name C5') (resid  3 and name O5')  10.0  60.0  40.0  2 
 assign (resid  4 and name C3') (resid  4 and name C4') 
        (resid  4 and name C5') (resid  4 and name O5')  10.0  60.0  40.0  2 
 assign (resid  5 and name C3') (resid  5 and name C4') 
        (resid  5 and name C5') (resid  5 and name O5')  10.0  60.0  40.0  2 
 assign (resid  6 and name C3') (resid  6 and name C4') 
        (resid  6 and name C5') (resid  6 and name O5')  10.0  60.0  40.0  2 
 assign (resid  7 and name C3') (resid  7 and name C4') 
        (resid  7 and name C5') (resid  7 and name O5')  10.0  60.0  40.0  2 
 assign (resid  8 and name C3') (resid  8 and name C4') 
        (resid  8 and name C5') (resid  8 and name O5')  10.0  60.0  40.0  2 
 assign (resid  9 and name C3') (resid  9 and name C4') 
        (resid  9 and name C5') (resid  9 and name O5')  10.0  60.0  40.0  2 
 assign (resid 10 and name C3') (resid 10 and name C4') 
        (resid 10 and name C5') (resid 10 and name O5')  10.0  60.0  40.0  2 
 assign (resid 11 and name C3') (resid 11 and name C4') 
        (resid 11 and name C5') (resid 11 and name O5')  10.0  60.0  40.0  2 
 assign (resid 12 and name C3') (resid 12 and name C4') 
        (resid 12 and name C5') (resid 12 and name O5')  10.0  60.0  40.0  2 
 assign (resid 13 and name C3') (resid 13 and name C4') 
        (resid 13 and name C5') (resid 13 and name O5')  10.0  60.0  40.0  2 
 assign (resid 14 and name C3') (resid 14 and name C4') 
        (resid 14 and name C5') (resid 14 and name O5')  10.0  60.0  40.0  2 
 assign (resid 15 and name C3') (resid 15 and name C4') 
        (resid 15 and name C5') (resid 15 and name O5')  10.0  60.0  40.0  2 
 assign (resid 16 and name C3') (resid 16 and name C4') 
        (resid 16 and name C5') (resid 16 and name O5')  10.0  60.0  40.0  2 
 assign (resid 17 and name C3') (resid 17 and name C4') 
        (resid 17 and name C5') (resid 17 and name O5')  10.0  60.0  40.0  2 
 assign (resid 18 and name C3') (resid 18 and name C4') 
        (resid 18 and name C5') (resid 18 and name O5')  10.0  60.0  40.0  2 
 assign (resid 19 and name C3') (resid 19 and name C4') 
        (resid 19 and name C5') (resid 19 and name O5')  10.0  60.0  40.0  2 
 assign (resid 20 and name C3') (resid 20 and name C4') 
        (resid 20 and name C5') (resid 20 and name O5')  10.0  60.0  40.0  2 
 assign (resid 21 and name C3') (resid 21 and name C4') 
        (resid 21 and name C5') (resid 21 and name O5')  10.0  60.0  40.0  2 
 assign (resid 22 and name C3') (resid 22 and name C4') 
        (resid 22 and name C5') (resid 22 and name O5')  10.0  60.0  40.0  2 
 assign (resid 23 and name C3') (resid 23 and name C4') 
        (resid 23 and name C5') (resid 23 and name O5')  10.0  60.0  40.0  2 
 assign (resid 24 and name C3') (resid 24 and name C4') 
        (resid 24 and name C5') (resid 24 and name O5')  10.0  60.0  40.0  2 
 assign (resid 25 and name C3') (resid 25 and name C4') 
        (resid 25 and name C5') (resid 25 and name O5')  10.0  60.0  40.0  2 
 assign (resid 26 and name C3') (resid 26 and name C4') 
        (resid 26 and name C5') (resid 26 and name O5')  10.0  60.0  40.0  2 
 
 assign (resid 20 and name C4 ) (resid 20 and name N3 ) 
        (resid  7 and name C5 ) (resid  7 and name C6 )  20.0   0.0  10.0  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  14.0  2 
 assign (resid  1 and name O4') (resid  1 and name C1') 
        (resid  1 and name C2') (resid  1 and name C3')  10.0   30.5   7.5  2 
 assign (resid  1 and name C1') (resid  1 and name C2') 
        (resid  1 and name C3') (resid  1 and name C4')  10.0  -38.0   2.0  2 
 assign (resid  1 and name C2') (resid  1 and name C3') 
        (resid  1 and name C4') (resid  1 and name O4')  10.0   28.5   9.5  2 
 assign (resid  1 and name C3') (resid  1 and name C4') 
        (resid  1 and name O4') (resid  1 and name C1')  10.0  -10.5  14.5  2 
 assign (resid  3 and name C4') (resid  3 and name O4') 
        (resid  3 and name C1') (resid  3 and name C2')  10.0  -16.5  21.5  2 
 assign (resid  3 and name O4') (resid  3 and name C1') 
        (resid  3 and name C2') (resid  3 and name C3')  10.0   29.5  10.5  2 
 assign (resid  3 and name C1') (resid  3 and name C2') 
        (resid  3 and name C3') (resid  3 and name C4')  10.0  -30.5   9.5  2 
 assign (resid  3 and name C2') (resid  3 and name C3') 
        (resid  3 and name C4') (resid  3 and name O4')  10.0   19.0  21.0  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  25.5  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  13.0  2 
 assign (resid  4 and name O4') (resid  4 and name C1') 
        (resid  4 and name C2') (resid  4 and name C3')  10.0   34.0   6.0  2 
 assign (resid  4 and name C1') (resid  4 and name C2') 
        (resid  4 and name C3') (resid  4 and name C4')  10.0  -36.0   4.0  2 
 assign (resid  4 and name C2') (resid  4 and name C3') 
        (resid  4 and name C4') (resid  4 and name O4')  10.0   25.0  12.0  2 
 assign (resid  4 and name C3') (resid  4 and name C4') 
        (resid  4 and name O4') (resid  4 and name C1')  10.0   -4.5  15.5  2 
 assign (resid  5 and name C4') (resid  5 and name O4') 
        (resid  5 and name C1') (resid  5 and name C2')  10.0    1.0  31.0  2 
 assign (resid  5 and name O4') (resid  5 and name C1') 
        (resid  5 and name C2') (resid  5 and name C3')  10.0   14.5  24.5  2 
 assign (resid  5 and name C1') (resid  5 and name C2') 
        (resid  5 and name C3') (resid  5 and name C4')  10.0  -27.5  12.5  2 
 assign (resid  5 and name C2') (resid  5 and name C3') 
        (resid  5 and name C4') (resid  5 and name O4')  10.0   28.0  12.0  2 
 assign (resid  5 and name C3') (resid  5 and name C4') 
        (resid  5 and name O4') (resid  5 and name C1')  10.0  -15.0  25.0  2 
! assign (resid  6 and name C4') (resid  6 and name O4') 
!        (resid  6 and name C1') (resid  6 and name C2')  10.0   -2.5  26.5  2 
! assign (resid  6 and name O4') (resid  6 and name C1') 
!        (resid  6 and name C2') (resid  6 and name C3')  10.0   19.5  19.5  2 
! assign (resid  6 and name C1') (resid  6 and name C2') 
!        (resid  6 and name C3') (resid  6 and name C4')  10.0  -31.5   8.5  2 
! assign (resid  6 and name C2') (resid  6 and name C3') 
!        (resid  6 and name C4') (resid  6 and name O4')  10.0   29.0  11.0  2 
! assign (resid  6 and name C3') (resid  6 and name C4') 
!        (resid  6 and name O4') (resid  6 and name C1')  10.0  -15.0  22.0  2 
! assign (resid  7 and name C4') (resid  7 and name O4') 
!        (resid  7 and name C1') (resid  7 and name C2')  10.0    0.0  32.0  2 
! assign (resid  7 and name O4') (resid  7 and name C1') 
!        (resid  7 and name C2') (resid  7 and name C3')  10.0   14.5  25.5  2 
! assign (resid  7 and name C1') (resid  7 and name C2') 
!        (resid  7 and name C3') (resid  7 and name C4')  10.0  -25.5  14.5  2 
! assign (resid  7 and name C2') (resid  7 and name C3') 
!        (resid  7 and name C4') (resid  7 and name O4')  10.0   26.5  13.5  2 
! assign (resid  7 and name C3') (resid  7 and name C4') 
!        (resid  7 and name O4') (resid  7 and name C1')  10.0  -15.0  25.0  2 
 assign (resid  9 and name C4') (resid  9 and name O4') 
        (resid  9 and name C1') (resid  9 and name C2')  10.0    2.0  32.0  2 
 assign (resid  9 and name O4') (resid  9 and name C1') 
        (resid  9 and name C2') (resid  9 and name C3')  10.0   14.5  25.5  2 
 assign (resid  9 and name C1') (resid  9 and name C2') 
        (resid  9 and name C3') (resid  9 and name C4')  10.0  -25.5  14.5  2 
 assign (resid  9 and name C2') (resid  9 and name C3') 
        (resid  9 and name C4') (resid  9 and name O4')  10.0   27.0  13.0  2 
 assign (resid  9 and name C3') (resid  9 and name C4') 
        (resid  9 and name O4') (resid  9 and name C1')  10.0  -14.5  25.5  2 
 assign (resid 10 and name C4') (resid 10 and name O4') 
        (resid 10 and name C1') (resid 10 and name C2')  10.0   -1.5  27.5  2 
 assign (resid 10 and name O4') (resid 10 and name C1') 
        (resid 10 and name C2') (resid 10 and name C3')  10.0   18.0  21.0  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   9.0  2 
 assign (resid 10 and name C2') (resid 10 and name C3') 
        (resid 10 and name C4') (resid 10 and name O4')  10.0   29.0  11.0  2 
 assign (resid 10 and name C3') (resid 10 and name C4') 
        (resid 10 and name O4') (resid 10 and name C1')  10.0  -15.0  23.0  2 
 assign (resid 12 and name C4') (resid 12 and name O4') 
        (resid 12 and name C1') (resid 12 and name C2')  10.0   -1.0  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   19.5  19.5  2 
 assign (resid 12 and name C1') (resid 12 and name C2') 
        (resid 12 and name C3') (resid 12 and name C4')  10.0  -31.0   9.0  2 
 assign (resid 12 and name C2') (resid 12 and name C3') 
        (resid 12 and name C4') (resid 12 and name O4')  10.0   30.0  10.0  2 
 assign (resid 12 and name C3') (resid 12 and name C4') 
        (resid 12 and name O4') (resid 12 and name C1')  10.0  -16.5  20.5  2 
 assign (resid 13 and name C4') (resid 13 and name O4') 
        (resid 13 and name C1') (resid 13 and name C2')  10.0   -1.5  15.5  2 
 assign (resid 13 and name O4') (resid 13 and name C1') 
        (resid 13 and name C2') (resid 13 and name C3')  10.0   18.0  18.0  2 
 assign (resid 13 and name C1') (resid 13 and name C2') 
        (resid 13 and name C3') (resid 13 and name C4')  10.0  -31.5   8.5  2 
 assign (resid 13 and name C2') (resid 13 and name C3') 
        (resid 13 and name C4') (resid 13 and name O4')  10.0   35.0   5.0  2 
 assign (resid 13 and name C3') (resid 13 and name C4') 
        (resid 13 and name O4') (resid 13 and name C1')  10.0  -22.5  15.5  2 
 assign (resid 14 and name C4') (resid 14 and name O4') 
        (resid 14 and name C1') (resid 14 and name C2')  10.0  -14.0  14.0  2 
 assign (resid 14 and name O4') (resid 14 and name C1') 
        (resid 14 and name C2') (resid 14 and name C3')  10.0   30.5   7.5  2 
 assign (resid 14 and name C1') (resid 14 and name C2') 
        (resid 14 and name C3') (resid 14 and name C4')  10.0  -38.0   2.0  2 
 assign (resid 14 and name C2') (resid 14 and name C3') 
        (resid 14 and name C4') (resid 14 and name O4')  10.0   28.5   9.5  2 
 assign (resid 14 and name C3') (resid 14 and name C4') 
        (resid 14 and name O4') (resid 14 and name C1')  10.0  -10.5  14.5  2 
 assign (resid 16 and name C4') (resid 16 and name O4') 
        (resid 16 and name C1') (resid 16 and name C2')  10.0   -4.0  24.0  2 
 assign (resid 16 and name O4') (resid 16 and name C1') 
        (resid 16 and name C2') (resid 16 and name C3')  10.0   21.0  18.0  2 
 assign (resid 16 and name C1') (resid 16 and name C2') 
        (resid 16 and name C3') (resid 16 and name C4')  10.0  -33.0   7.0  2 
 assign (resid 16 and name C2') (resid 16 and name C3') 
        (resid 16 and name C4') (resid 16 and name O4')  10.0   30.0  10.0  2 
 assign (resid 16 and name C3') (resid 16 and name C4') 
        (resid 16 and name O4') (resid 16 and name C1')  10.0  -15.0  22.0  2 
 assign (resid 17 and name C4') (resid 17 and name O4') 
        (resid 17 and name C1') (resid 17 and name C2')  10.0  -15.5  16.5  2 
 assign (resid 17 and name O4') (resid 17 and name C1') 
        (resid 17 and name C2') (resid 17 and name C3')  10.0   31.0   9.0  2 
 assign (resid 17 and name C1') (resid 17 and name C2') 
        (resid 17 and name C3') (resid 17 and name C4')  10.0  -35.0   5.0  2 
 assign (resid 17 and name C2') (resid 17 and name C3') 
        (resid 17 and name C4') (resid 17 and name O4')  10.0   25.0  14.0  2 
 assign (resid 17 and name C3') (resid 17 and name C4') 
        (resid 17 and name O4') (resid 17 and name C1')  10.0   -5.5  18.5  2 
 assign (resid 18 and name C4') (resid 18 and name O4') 
        (resid 18 and name C1') (resid 18 and name C2')  10.0   -7.5  29.5  2 
 assign (resid 18 and name O4') (resid 18 and name C1') 
        (resid 18 and name C2') (resid 18 and name C3')  10.0   14.5  25.5  2 
 assign (resid 18 and name C1') (resid 18 and name C2') 
        (resid 18 and name C3') (resid 18 and name C4')  10.0  -26.0  14.0  2 
 assign (resid 18 and name C2') (resid 18 and name C3') 
        (resid 18 and name C4') (resid 18 and name O4')  10.0   20.5  19.5  2 
 assign (resid 18 and name C3') (resid 18 and name C4') 
        (resid 18 and name O4') (resid 18 and name C1')  10.0   -9.0  31.0  2 
! generic
 assign (resid 19 and name C4') (resid 19 and name O4') 
        (resid 19 and name C1') (resid 19 and name C2')  10.0  -17.0  25.0  2 
 assign (resid 19 and name O4') (resid 19 and name C1') 
        (resid 19 and name C2') (resid 19 and name C3')  10.0   31.0  14.0  2 
 assign (resid 19 and name C1') (resid 19 and name C2') 
        (resid 19 and name C3') (resid 19 and name C4')  10.0  -34.0  11.0  2 
 assign (resid 19 and name C2') (resid 19 and name C3') 
        (resid 19 and name C4') (resid 19 and name O4')  10.0   23.0  20.0  2 
 assign (resid 19 and name C3') (resid 19 and name C4') 
        (resid 19 and name O4') (resid 19 and name C1')  10.0   -2.5  27.5  2 
! c20 c3-endo
 assign (resid 20 and name C4') (resid 20 and name O4') 
        (resid 20 and name C1') (resid 20 and name C2')  10.0   -5.0  23.0  2 
 assign (resid 20 and name O4') (resid 20 and name C1') 
        (resid 20 and name C2') (resid 20 and name C3')  10.0  -13.0  21.0  2 
 assign (resid 20 and name C1') (resid 20 and name C2') 
        (resid 20 and name C3') (resid 20 and name C4')  10.0   29.0  11.0  2 
 assign (resid 20 and name C2') (resid 20 and name C3') 
        (resid 20 and name C4') (resid 20 and name O4')  10.0  -34.0   6.0  2 
 assign (resid 20 and name C3') (resid 20 and name C4') 
        (resid 20 and name O4') (resid 20 and name C1')  10.0   23.5  16.5  2 
 assign (resid 21 and name C4') (resid 21 and name O4') 
        (resid 21 and name C1') (resid 21 and name C2')  10.0   -3.0  35.0  2 
 assign (resid 21 and name O4') (resid 21 and name C1') 
        (resid 21 and name C2') (resid 21 and name C3')  10.0   15.0  25.0  2 
 assign (resid 21 and name C1') (resid 21 and name C2') 
        (resid 21 and name C3') (resid 21 and name C4')  10.0  -26.0  14.0  2 
 assign (resid 21 and name C2') (resid 21 and name C3') 
        (resid 21 and name C4') (resid 21 and name O4')  10.0   20.5  19.5  2 
 assign (resid 21 and name C3') (resid 21 and name C4') 
        (resid 21 and name O4') (resid 21 and name C1')  10.0   -9.0  31.0  2 
 assign (resid 22 and name C4') (resid 22 and name O4') 
        (resid 22 and name C1') (resid 22 and name C2')  10.0    4.5  24.5  2 
 assign (resid 22 and name O4') (resid 22 and name C1') 
        (resid 22 and name C2') (resid 22 and name C3')  10.0   15.5  22.5  2 
 assign (resid 22 and name C1') (resid 22 and name C2') 
        (resid 22 and name C3') (resid 22 and name C4')  10.0  -30.0  10.0  2 
 assign (resid 22 and name C2') (resid 22 and name C3') 
        (resid 22 and name C4') (resid 22 and name O4')  10.0   34.0   6.0  2 
 assign (resid 22 and name C3') (resid 22 and name C4') 
        (resid 22 and name O4') (resid 22 and name C1')  10.0  -21.5  17.5  2 
 assign (resid 23 and name C4') (resid 23 and name O4') 
        (resid 23 and name C1') (resid 23 and name C2')  10.0  -12.0  19.0  2 
 assign (resid 23 and name O4') (resid 23 and name C1') 
        (resid 23 and name C2') (resid 23 and name C3')  10.0   29.5  10.5  2 
 assign (resid 23 and name C1') (resid 23 and name C2') 
        (resid 23 and name C3') (resid 23 and name C4')  10.0  -36.0   4.0  2 
 assign (resid 23 and name C2') (resid 23 and name C3') 
        (resid 23 and name C4') (resid 23 and name O4')  10.0   26.5  12.5  2 
 assign (resid 23 and name C3') (resid 23 and name C4') 
        (resid 23 and name O4') (resid 23 and name C1')  10.0   -8.0  19.0  2 
 assign (resid 25 and name C4') (resid 25 and name O4') 
        (resid 25 and name C1') (resid 25 and name C2')  10.0   -1.0  26.0  2 
 assign (resid 25 and name O4') (resid 25 and name C1') 
        (resid 25 and name C2') (resid 25 and name C3')  10.0   19.5  19.5  2 
 assign (resid 25 and name C1') (resid 25 and name C2') 
        (resid 25 and name C3') (resid 25 and name C4')  10.0  -31.0   9.0  2 
 assign (resid 25 and name C2') (resid 25 and name C3') 
        (resid 25 and name C4') (resid 25 and name O4')  10.0   30.0  10.0  2 
 assign (resid 25 and name C3') (resid 25 and name C4') 
        (resid 25 and name O4') (resid 25 and name C1')  10.0  -16.5  20.5  2 
 assign (resid 26 and name C4') (resid 26 and name O4') 
        (resid 26 and name C1') (resid 26 and name C2')  10.0   -1.5  15.5  2 
 assign (resid 26 and name O4') (resid 26 and name C1') 
        (resid 26 and name C2') (resid 26 and name C3')  10.0   18.0  18.0  2 
 assign (resid 26 and name C1') (resid 26 and name C2') 
        (resid 26 and name C3') (resid 26 and name C4')  10.0  -31.5   8.5  2 
 assign (resid 26 and name C2') (resid 26 and name C3') 
        (resid 26 and name C4') (resid 26 and name O4')  10.0   35.0   5.0  2 
 assign (resid 26 and name C3') (resid 26 and name C4') 
        (resid 26 and name O4') (resid 26 and name C1')  10.0  -22.5  15.5  2 

! RESTRAINT TO HOLD PDG IMINO PLANAR
 assign (resid  7 and name N1 ) (resid  7 and name C2 ) 
        (resid  7 and name N2 ) (resid  7 and name C6A)  20.0    0.0   5.0  2 
! assign (resid  7 and name C8 ) (resid  7 and name N9 ) 
!        (resid  7 and name C1') (resid  7 and name H1')  20.0    0.0  10.0  2 
! RETAIN C20 PLANARITY
 assign (resid 20 and name O2 ) (resid 20 and name C2 ) 
        (resid 20 and name N3 ) (resid 20 and name H3 )  20.0    0.0   5.0  2 
 assign (resid 20 and name H3 ) (resid 20 and name N3 ) 
        (resid 20 and name C4 ) (resid 20 and name N4 )  20.0    0.0   5.0  2 
 assign (resid 20 and name N4 ) (resid 20 and name C4 ) 
        (resid 20 and name C5 ) (resid 20 and name H5 )  20.0    0.0   5.0  2 

set message=on echo=on end



  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1          1H5*        C   1  -6.491  -0.911  -7.431
    2   2H5*    C   1          2H5*        C   1  -7.417  -2.127  -6.528
    3    H4*    C   1           H4*        C   1  -5.176  -2.983  -7.079
    4    H3*    C   1           H3*        C   1  -6.354  -3.164  -4.633
    5    H1*    C   1           H1*        C   1  -2.682  -1.820  -4.790
    6   1H4     C   1          1H4         C   1  -2.003   4.263  -3.054
    7   2H4     C   1          2H4         C   1  -3.695   4.594  -3.354
    8    H5     C   1           H5         C   1  -5.249   2.926  -4.136
    9    H6     C   1           H6         C   1  -5.511   0.581  -4.810
   10    H5T    C   1           H5T        C   1  -6.908  -1.006  -4.623
   11   1H2*    C   1          1H2*        C   1  -5.405  -1.292  -3.642
   12   2H2*    C   1          2H2*        C   1  -4.192  -2.521  -3.183
   13   1H5*    G   2          1H5*        G   2  -1.713  -4.181  -5.015
   14   2H5*    G   2          2H5*        G   2  -1.803  -5.901  -4.583
   15    H4*    G   2           H4*        G   2   0.430  -5.255  -4.106
   16    H3*    G   2           H3*        G   2  -1.293  -6.037  -2.032
   17    H1*    G   2           H1*        G   2   1.187  -2.939  -1.638
   18    H8     G   2           H8         G   2  -2.633  -2.659  -1.564
   19    H1     G   2           H1         G   2   0.448   2.804  -0.439
   20   1H2     G   2          1H2         G   2   3.327   0.927  -1.036
   21   2H2     G   2          2H2         G   2   2.639   2.483  -0.627
   22   1H2*    G   2          1H2*        G   2  -1.355  -4.171  -0.756
   23   2H2*    G   2          2H2*        G   2   0.319  -4.576  -0.330
   24   1H5*    C   3          1H5*        C   3   3.444  -5.972  -1.553
   25   2H5*    C   3          2H5*        C   3   4.017  -7.109  -0.316
   26    H4*    C   3           H4*        C   3   5.327  -4.975  -0.426
   27    H3*    C   3           H3*        C   3   4.418  -6.329   1.833
   28    H1*    C   3           H1*        C   3   4.337  -2.415   1.520
   29   1H4     C   3          1H4         C   3  -1.516  -0.091   2.421
   30   2H4     C   3          2H4         C   3  -2.217  -1.692   2.380
   31    H5     C   3           H5         C   3  -0.927  -3.689   2.026
   32    H6     C   3           H6         C   3   1.310  -4.591   1.627
   33   1H2*    C   3          1H2*        C   3   3.066  -4.783   2.742
   34   2H2*    C   3          2H2*        C   3   4.559  -3.935   3.183
   35   1H5*    G   4          1H5*        G   4   6.906  -2.427   2.176
   36   2H5*    G   4          2H5*        G   4   8.345  -2.949   3.072
   37    H4*    G   4           H4*        G   4   7.988  -0.629   3.580
   38    H3*    G   4           H3*        G   4   8.095  -2.570   5.545
   39    H1*    G   4           H1*        G   4   5.530   0.348   5.683
   40    H8     G   4           H8         G   4   4.038  -3.178   5.252
   41    H1     G   4           H1         G   4  -0.294   1.494   5.419
   42   1H2     G   4          1H2         G   4   2.464   3.628   5.515
   43   2H2     G   4          2H2         G   4   0.722   3.468   5.503
   44   1H2*    G   4          1H2*        G   4   5.846  -2.617   6.098
   45   2H2*    G   4          2H2*        G   4   6.350  -1.260   7.143
   46   1H5*    G   5          1H5*        G   5   8.250   2.164   6.509
   47   2H5*    G   5          2H5*        G   5   9.443   2.299   7.817
   48    H4*    G   5           H4*        G   5   7.851   4.157   7.930
   49    H3*    G   5           H3*        G   5   8.505   2.448  10.040
   50    H1*    G   5           H1*        G   5   4.752   3.562   9.365
   51    H8     G   5           H8         G   5   5.907  -0.108   9.023
   52    H1     G   5           H1         G   5  -0.371   0.790   8.371
   53   1H2     G   5          1H2         G   5   0.407   4.181   8.631
   54   2H2     G   5          2H2         G   5  -0.833   2.963   8.433
   55   1H2*    G   5          1H2*        G   5   6.519   1.431  10.435
   56   2H2*    G   5          2H2*        G   5   6.047   2.993  11.141
   57   1H5*    T   6          1H5*        T   6   6.432   6.495  10.553
   58   2H5*    T   6          2H5*        T   6   6.480   7.355  12.104
   59    H4*    T   6           H4*        T   6   4.272   7.465  10.867
   60    H3*    T   6           H3*        T   6   4.771   7.084  13.631
   61   1H2*    T   6          1H2*        T   6   3.751   5.091  13.960
   62   2H2*    T   6          2H2*        T   6   2.228   5.987  13.754
   63    H1*    T   6           H1*        T   6   1.931   5.275  11.608
   64    H3     T   6           H3         T   6   1.070   0.922  11.666
   65   1H5M    T   6          1H5M        T   6   5.248  -0.207  13.286
   66   2H5M    T   6          2H5M        T   6   5.512   1.184  14.364
   67   3H5M    T   6          3H5M        T   6   6.223   1.176  12.733
   68    H6     T   6           H6         T   6   4.927   3.476  12.958
   69    H1*    P   7           H1*        P   7  -2.394   4.884  15.836
   70   1H2*    P   7          1H2*        P   7   0.222   6.230  16.246
   71   2H2*    P   7          2H2*        P   7  -1.304   6.376  17.160
   72    H3*    P   7           H3*        P   7  -0.329   8.219  15.342
   73    H4*    P   7           H4*        P   7  -2.483   7.466  13.674
   74   1H5*    P   7          1H5*        P   7  -0.611   6.993  12.040
   75   2H5*    P   7          2H5*        P   7  -0.522   8.574  12.844
   76    H8     P   7           H8         P   7  -1.866   2.373  14.967
   77    H2     P   7           H2         P   7   3.349   6.713  16.614
   78   1H6A    P   7          1H6A        P   7   5.583   6.295  17.365
   79   2H6A    P   7          2H6A        P   7   5.641   5.599  15.729
   80   1H7A    P   7          1H7A        P   7   4.934   4.091  18.262
   81   2H7A    P   7          2H7A        P   7   6.475   3.987  17.404
   82   1H8A    P   7          1H8A        P   7   4.930   2.130  16.866
   83   2H8A    P   7          2H8A        P   7   5.343   3.128  15.474
   84   1H5*    T   8          1H5*        T   8  -4.287   6.758  16.600
   85   2H5*    T   8          2H5*        T   8  -5.095   7.694  17.874
   86    H4*    T   8           H4*        T   8  -5.760   5.347  18.005
   87    H3*    T   8           H3*        T   8  -4.631   6.857  20.124
   88   1H2*    T   8          1H2*        T   8  -2.828   5.590  20.628
   89   2H2*    T   8          2H2*        T   8  -4.001   4.418  21.284
   90    H1*    T   8           H1*        T   8  -3.857   3.043  19.470
   91    H3     T   8           H3         T   8   0.198   1.267  18.808
   92   1H5M    T   8          1H5M        T   8   1.145   6.157  20.434
   93   2H5M    T   8          2H5M        T   8   1.232   6.389  18.672
   94   3H5M    T   8          3H5M        T   8   2.365   5.281  19.481
   95    H6     T   8           H6         T   8  -1.329   5.769  19.470
   96   1H5*    C   9          1H5*        C   9  -7.333   3.084  20.435
   97   2H5*    C   9          2H5*        C   9  -8.319   3.046  21.911
   98    H4*    C   9           H4*        C   9  -7.786   0.776  21.107
   99    H3*    C   9           H3*        C   9  -7.499   1.718  23.710
  100    H1*    C   9           H1*        C   9  -4.783  -0.618  21.989
  101   1H4     C   9          1H4         C   9   0.893   2.222  22.055
  102   2H4     C   9          2H4         C   9   0.200   3.736  22.590
  103    H5     C   9           H5         C   9  -2.161   4.047  22.965
  104    H6     C   9           H6         C   9  -4.366   2.982  22.887
  105   1H2*    C   9          1H2*        C   9  -5.281   1.444  24.023
  106   2H2*    C   9          2H2*        C   9  -5.634  -0.287  24.046
  107   1H5*    C  10          1H5*        C  10  -7.065  -3.001  22.889
  108   2H5*    C  10          2H5*        C  10  -8.115  -3.708  24.133
  109    H4*    C  10           H4*        C  10  -6.216  -5.183  23.653
  110    H3*    C  10           H3*        C  10  -7.021  -4.343  26.194
  111    H1*    C  10           H1*        C  10  -3.199  -4.483  25.199
  112   1H4     C  10          1H4         C  10  -0.389   1.198  25.562
  113   2H4     C  10          2H4         C  10  -1.903   1.988  25.944
  114    H5     C  10           H5         C  10  -4.006   0.817  26.080
  115    H6     C  10           H6         C  10  -5.114  -1.360  25.867
  116   1H2*    C  10          1H2*        C  10  -5.248  -3.085  26.838
  117   2H2*    C  10          2H2*        C  10  -4.453  -4.658  27.082
  118   1H5*    G  11          1H5*        G  11  -3.345  -7.084  25.791
  119   2H5*    G  11          2H5*        G  11  -3.970  -8.595  26.482
  120    H4*    G  11           H4*        G  11  -1.624  -8.742  26.735
  121    H3*    G  11           H3*        G  11  -3.224  -8.663  28.978
  122    H1*    G  11           H1*        G  11   0.061  -6.427  28.815
  123    H8     G  11           H8         G  11  -3.425  -4.886  29.034
  124    H1     G  11           H1         G  11   1.265  -0.624  28.352
  125   1H2     G  11          1H2         G  11   3.323  -3.423  28.025
  126   2H2     G  11          2H2         G  11   3.201  -1.678  28.058
  127   1H2*    G  11          1H2*        G  11  -2.731  -6.599  29.818
  128   2H2*    G  11          2H2*        G  11  -1.258  -7.398  30.410
  129   1H5*    C  12          1H5*        C  12   1.462  -9.590  28.774
  130   2H5*    C  12          2H5*        C  12   1.860 -10.744  30.060
  131    H4*    C  12           H4*        C  12   3.798  -9.340  29.394
  132    H3*    C  12           H3*        C  12   2.990  -9.957  31.981
  133    H1*    C  12           H1*        C  12   4.005  -6.227  31.046
  134   1H4     C  12          1H4         C  12  -0.869  -2.255  31.954
  135   2H4     C  12          2H4         C  12  -1.966  -3.583  32.256
  136    H5     C  12           H5         C  12  -1.301  -5.889  32.160
  137    H6     C  12           H6         C  12   0.541  -7.432  31.736
  138   1H2*    C  12          1H2*        C  12   2.300  -7.937  32.765
  139   2H2*    C  12          2H2*        C  12   4.038  -7.569  32.862
  140   1H5*    G  13          1H5*        G  13   6.736  -7.091  31.211
  141   2H5*    G  13          2H5*        G  13   7.990  -8.087  31.976
  142    H4*    G  13           H4*        G  13   8.673  -5.763  32.058
  143    H3*    G  13           H3*        G  13   8.671  -7.387  34.233
  144    H1*    G  13           H1*        G  13   6.990  -3.832  34.574
  145    H8     G  13           H8         G  13   4.724  -6.914  34.908
  146    H1     G  13           H1         G  13   1.545  -1.414  34.402
  147   1H2     G  13          1H2         G  13   4.676  -0.010  33.783
  148   2H2     G  13          2H2         G  13   2.954   0.244  33.961
  149    H3T    G  13           H3T        G  13   9.402  -4.624  34.185
  150   1H2*    G  13          1H2*        G  13   6.720  -6.727  35.252
  151   2H2*    G  13          2H2*        G  13   7.798  -5.480  35.933
  152   1H5*    C  14          1H5*        C  14  -1.698   4.375  39.164
  153   2H5*    C  14          2H5*        C  14  -2.342   5.799  38.322
  154    H4*    C  14           H4*        C  14   0.107   5.626  38.070
  155    H3*    C  14           H3*        C  14  -1.657   6.211  36.088
  156    H1*    C  14           H1*        C  14   1.117   3.603  35.428
  157   1H4     C  14          1H4         C  14  -0.693  -2.393  34.343
  158   2H4     C  14          2H4         C  14  -2.305  -2.077  34.947
  159    H5     C  14           H5         C  14  -3.001   0.068  35.794
  160    H6     C  14           H6         C  14  -2.301   2.369  36.255
  161    H5T    C  14           H5T        C  14  -3.569   3.896  37.952
  162   1H2*    C  14          1H2*        C  14  -1.803   4.089  35.209
  163   2H2*    C  14          2H2*        C  14  -0.489   4.724  34.199
  164   1H5*    G  15          1H5*        G  15   3.102   5.684  35.151
  165   2H5*    G  15          2H5*        G  15   3.316   7.311  34.476
  166    H4*    G  15           H4*        G  15   5.115   5.974  33.632
  167    H3*    G  15           H3*        G  15   3.271   7.202  31.946
  168    H1*    G  15           H1*        G  15   4.377   3.418  31.296
  169    H8     G  15           H8         G  15   0.842   4.469  32.378
  170    H1     G  15           H1         G  15   1.476  -1.752  31.154
  171   1H2     G  15          1H2         G  15   4.844  -0.991  30.660
  172   2H2     G  15          2H2         G  15   3.596  -2.216  30.676
  173   1H2*    G  15          1H2*        G  15   2.213   5.420  31.025
  174   2H2*    G  15          2H2*        G  15   3.703   5.219  30.083
  175   1H5*    C  16          1H5*        C  16   6.929   4.758  30.958
  176   2H5*    C  16          2H5*        C  16   7.940   5.489  29.697
  177    H4*    C  16           H4*        C  16   8.242   3.038  29.836
  178    H3*    C  16           H3*        C  16   7.877   4.537  27.521
  179    H1*    C  16           H1*        C  16   6.069   1.096  28.039
  180   1H4     C  16          1H4         C  16  -0.274   1.343  28.060
  181   2H4     C  16          2H4         C  16  -0.268   3.093  28.062
  182    H5     C  16           H5         C  16   1.751   4.404  28.082
  183    H6     C  16           H6         C  16   4.195   4.326  28.125
  184   1H2*    C  16          1H2*        C  16   5.787   3.841  26.907
  185   2H2*    C  16          2H2*        C  16   6.665   2.429  26.285
  186   1H5*    G  17          1H5*        G  17   8.719  -0.073  27.573
  187   2H5*    G  17          2H5*        G  17  10.206  -0.181  26.610
  188    H4*    G  17           H4*        G  17   9.159  -2.358  26.627
  189    H3*    G  17           H3*        G  17   9.825  -1.048  24.304
  190    H1*    G  17           H1*        G  17   6.268  -2.740  24.605
  191    H8     G  17           H8         G  17   6.559   1.089  24.491
  192    H1     G  17           H1         G  17   0.580  -1.041  25.071
  193   1H2     G  17          1H2         G  17   2.056  -4.195  25.277
  194   2H2     G  17          2H2         G  17   0.582  -3.253  25.274
  195   1H2*    G  17          1H2*        G  17   7.750  -0.331  23.628
  196   2H2*    G  17          2H2*        G  17   7.670  -1.979  22.947
  197   1H5*    G  18          1H5*        G  18   7.720  -5.257  24.177
  198   2H5*    G  18          2H5*        G  18   8.399  -6.240  22.864
  199    H4*    G  18           H4*        G  18   6.013  -6.725  23.198
  200    H3*    G  18           H3*        G  18   7.214  -5.887  20.715
  201    H1*    G  18           H1*        G  18   3.564  -5.011  21.964
  202    H8     G  18           H8         G  18   6.238  -2.292  21.236
  203    H1     G  18           H1         G  18   0.281  -0.130  21.887
  204   1H2     G  18          1H2         G  18  -0.542  -3.476  22.424
  205   2H2     G  18          2H2         G  18  -1.099  -1.822  22.294
  206   1H2*    G  18          1H2*        G  18   5.733  -4.320  20.066
  207   2H2*    G  18          2H2*        G  18   4.506  -5.614  19.991
  208   1H5*    A  19          1H5*        A  19   3.093  -7.700  21.303
  209   2H5*    A  19          2H5*        A  19   2.919  -9.092  20.215
  210    H4*    A  19           H4*        A  19   0.742  -8.062  20.604
  211    H3*    A  19           H3*        A  19   1.861  -8.567  18.079
  212    H1*    A  19           H1*        A  19  -0.179  -5.288  18.882
  213    H8     A  19           H8         A  19   3.588  -5.008  17.995
  214   1H6     A  19          1H6         A  19   3.870  -0.177  17.985
  215   2H6     A  19          2H6         A  19   2.698   1.085  18.300
  216    H2     A  19           H2         A  19  -1.167  -0.950  19.340
  217   1H2*    A  19          1H2*        A  19   2.060  -6.441  17.278
  218   2H2*    A  19          2H2*        A  19   0.295  -6.561  17.040
  219   1H5*  DNR  20          1H5*      DNR  20  -2.961  -7.017  18.136
  220   2H5*  DNR  20          2H5*      DNR  20  -3.569  -7.998  16.791
  221    H4*  DNR  20           H4*      DNR  20  -4.512  -5.756  16.650
  222    H1*  DNR  20           H1*      DNR  20  -3.426  -3.035  15.800
  223    H6   DNR  20           H6       DNR  20  -0.347  -5.070  15.469
  224    HN3  DNR  20           HN3      DNR  20   0.029  -0.227  15.243
  225    H41  DNR  20           H41      DNR  20   2.302  -0.418  14.960
  226    H42  DNR  20           H42      DNR  20   3.075  -1.984  14.972
  227    H5   DNR  20           H5       DNR  20   1.869  -4.050  15.203
  228   1H2*  DNR  20          1H2*      DNR  20  -2.307  -4.604  13.688
  229   2H2*  DNR  20          2H2*      DNR  20  -4.017  -4.200  13.999
  230    H3*  DNR  20           H3'      DNR  20  -2.518  -6.633  14.627
  231   1H5*    A  21          1H5*        A  21  -6.076  -4.353  14.603
  232   2H5*    A  21          2H5*        A  21  -7.362  -4.984  13.565
  233    H4*    A  21           H4*        A  21  -7.666  -2.573  13.945
  234    H3*    A  21           H3*        A  21  -7.759  -3.797  11.523
  235    H1*    A  21           H1*        A  21  -5.427  -0.652  11.844
  236    H8     A  21           H8         A  21  -3.884  -4.165  11.893
  237   1H6     A  21          1H6         A  21   0.739  -2.952  11.350
  238   2H6     A  21          2H6         A  21   1.572  -1.414  11.246
  239    H2     A  21           H2         A  21  -1.584   1.782  11.574
  240   1H2*    A  21          1H2*        A  21  -5.617  -3.441  10.820
  241   2H2*    A  21          2H2*        A  21  -6.353  -1.940  10.192
  242   1H5*    C  22          1H5*        C  22  -7.492   0.865  12.127
  243   2H5*    C  22          2H5*        C  22  -8.956   1.403  11.282
  244    H4*    C  22           H4*        C  22  -7.380   3.249  11.471
  245    H3*    C  22           H3*        C  22  -8.625   2.529   9.151
  246    H1*    C  22           H1*        C  22  -4.801   3.273   9.093
  247   1H4     C  22          1H4         C  22  -0.934  -1.585   7.800
  248   2H4     C  22          2H4         C  22  -2.267  -2.720   7.799
  249    H5     C  22           H5         C  22  -4.549  -2.078   8.251
  250    H6     C  22           H6         C  22  -6.032  -0.228   8.869
  251   1H2*    C  22          1H2*        C  22  -6.901   1.404   8.103
  252   2H2*    C  22          2H2*        C  22  -6.481   3.055   7.594
  253   1H5*    C  23          1H5*        C  23  -5.803   6.508   9.351
  254   2H5*    C  23          2H5*        C  23  -6.549   7.678   8.245
  255    H4*    C  23           H4*        C  23  -4.076   7.956   8.451
  256    H3*    C  23           H3*        C  23  -5.587   8.052   6.132
  257    H1*    C  23           H1*        C  23  -2.165   6.210   6.261
  258   1H4     C  23          1H4         C  23  -2.215  -0.041   5.062
  259   2H4     C  23          2H4         C  23  -3.961  -0.102   5.152
  260    H5     C  23           H5         C  23  -5.324   1.814   5.643
  261    H6     C  23           H6         C  23  -5.317   4.213   6.130
  262   1H2*    C  23          1H2*        C  23  -4.986   6.022   5.228
  263   2H2*    C  23          2H2*        C  23  -3.616   6.985   4.628
  264   1H5*    G  24          1H5*        G  24  -0.625   8.421   6.205
  265   2H5*    G  24          2H5*        G  24  -0.779  10.114   5.692
  266    H4*    G  24           H4*        G  24   1.415   9.499   5.052
  267    H3*    G  24           H3*        G  24  -0.483  10.113   3.105
  268    H1*    G  24           H1*        G  24   1.871   6.896   2.646
  269    H8     G  24           H8         G  24  -1.929   6.855   3.144
  270    H1     G  24           H1         G  24   0.670   1.109   2.227
  271   1H2     G  24          1H2         G  24   3.703   2.833   2.229
  272   2H2     G  24          2H2         G  24   2.880   1.296   2.090
  273   1H2*    G  24          1H2*        G  24  -0.690   8.168   1.971
  274   2H2*    G  24          2H2*        G  24   0.946   8.501   1.376
  275   1H5*    C  25          1H5*        C  25   4.171   9.673   2.102
  276   2H5*    C  25          2H5*        C  25   4.602  10.764   0.772
  277    H4*    C  25           H4*        C  25   5.892   8.628   0.765
  278    H3*    C  25           H3*        C  25   4.754   9.911  -1.399
  279    H1*    C  25           H1*        C  25   4.400   6.037  -0.992
  280   1H4     C  25          1H4         C  25  -1.649   4.147  -0.460
  281   2H4     C  25          2H4         C  25  -2.222   5.799  -0.490
  282    H5     C  25           H5         C  25  -0.756   7.702  -0.608
  283    H6     C  25           H6         C  25   1.572   8.442  -0.697
  284   1H2*    C  25          1H2*        C  25   3.096   8.495  -1.981
  285   2H2*    C  25          2H2*        C  25   4.412   7.524  -2.674
  286   1H5*    G  26          1H5*        G  26   7.187   5.778  -1.841
  287   2H5*    G  26          2H5*        G  26   8.467   6.414  -2.891
  288    H4*    G  26           H4*        G  26   8.302   4.023  -3.229
  289    H3*    G  26           H3*        G  26   8.276   5.805  -5.274
  290    H1*    G  26           H1*        G  26   5.456   3.023  -5.212
  291    H8     G  26           H8         G  26   4.443   6.701  -4.756
  292    H1     G  26           H1         G  26  -0.270   2.561  -3.640
  293   1H2     G  26          1H2         G  26   2.193   0.121  -4.016
  294   2H2     G  26          2H2         G  26   0.511   0.482  -3.703
  295    H3T    G  26           H3T        G  26   9.371   3.741  -5.156
  296   1H2*    G  26          1H2*        G  26   6.031   5.897  -5.749
  297   2H2*    G  26          2H2*        G  26   6.425   4.443  -6.706