*HEADER    DNA                                     29-MAR-02   1LAQ              
*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 C2' 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 1LAQ    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 c2-endo
 assign (resid 20 and name C4') (resid 20 and name O4') 
        (resid 20 and name C1') (resid 20 and name C2')  10.0  -17.0  19.0  2 
 assign (resid 20 and name O4') (resid 20 and name C1') 
        (resid 20 and name C2') (resid 20 and name C3')  10.0   31.0   9.0  2 
 assign (resid 20 and name C1') (resid 20 and name C2') 
        (resid 20 and name C3') (resid 20 and name C4')  10.0  -34.0   6.0  2 
 assign (resid 20 and name C2') (resid 20 and name C3') 
        (resid 20 and name C4') (resid 20 and name O4')  10.0   23.0  15.0  2 
 assign (resid 20 and name C3') (resid 20 and name C4') 
        (resid 20 and name O4') (resid 20 and name C1')  10.0   -2.5  22.5  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  -6.298  -2.220  -7.004
    2   2H5*    C   1          2H5*        C   1  -7.316  -3.208  -5.937
    3    H4*    C   1           H4*        C   1  -5.151  -4.311  -6.331
    4    H3*    C   1           H3*        C   1  -6.336  -4.027  -3.898
    5    H1*    C   1           H1*        C   1  -2.569  -3.024  -4.219
    6   1H4     C   1          1H4         C   1  -1.386   3.169  -3.376
    7   2H4     C   1          2H4         C   1  -3.041   3.593  -3.758
    8    H5     C   1           H5         C   1  -4.726   1.965  -4.320
    9    H6     C   1           H6         C   1  -5.184  -0.425  -4.647
   10    H5T    C   1           H5T        C   1  -6.715  -1.855  -4.219
   11   1H2*    C   1          1H2*        C   1  -5.237  -2.109  -3.191
   12   2H2*    C   1          2H2*        C   1  -4.127  -3.347  -2.539
   13   1H5*    G   2          1H5*        G   2  -1.805  -5.410  -4.109
   14   2H5*    G   2          2H5*        G   2  -2.013  -7.046  -3.451
   15    H4*    G   2           H4*        G   2   0.272  -6.509  -3.088
   16    H3*    G   2           H3*        G   2  -1.445  -6.922  -0.921
   17    H1*    G   2           H1*        G   2   1.215  -3.968  -0.921
   18    H8     G   2           H8         G   2  -2.569  -3.341  -0.913
   19    H1     G   2           H1         G   2   0.995   1.930  -0.549
   20   1H2     G   2          1H2         G   2   3.690  -0.261  -0.871
   21   2H2     G   2          2H2         G   2   3.147   1.392  -0.687
   22   1H2*    G   2          1H2*        G   2  -1.439  -4.872   0.053
   23   2H2*    G   2          2H2*        G   2   0.190  -5.318   0.599
   24   1H5*    C   3          1H5*        C   3   3.336  -6.956  -0.522
   25   2H5*    C   3          2H5*        C   3   3.849  -7.964   0.845
   26    H4*    C   3           H4*        C   3   5.316  -5.977   0.458
   27    H3*    C   3           H3*        C   3   4.324  -6.931   2.880
   28    H1*    C   3           H1*        C   3   4.547  -3.102   2.035
   29   1H4     C   3          1H4         C   3  -1.104  -0.231   2.580
   30   2H4     C   3          2H4         C   3  -1.926  -1.764   2.757
   31    H5     C   3           H5         C   3  -0.795  -3.885   2.690
   32    H6     C   3           H6         C   3   1.365  -5.001   2.433
   33   1H2*    C   3          1H2*        C   3   3.109  -5.172   3.569
   34   2H2*    C   3          2H2*        C   3   4.670  -4.394   3.886
   35   1H5*    G   4          1H5*        G   4   7.152  -3.146   2.846
   36   2H5*    G   4          2H5*        G   4   8.500  -3.747   3.828
   37    H4*    G   4           H4*        G   4   8.377  -1.386   4.198
   38    H3*    G   4           H3*        G   4   8.165  -3.196   6.274
   39    H1*    G   4           H1*        G   4   5.925  -0.020   6.090
   40    H8     G   4           H8         G   4   4.098  -3.390   5.824
   41    H1     G   4           H1         G   4   0.284   1.691   5.298
   42   1H2     G   4          1H2         G   4   3.246   3.532   5.379
   43   2H2     G   4          2H2         G   4   1.500   3.551   5.267
   44   1H2*    G   4          1H2*        G   4   5.899  -2.970   6.691
   45   2H2*    G   4          2H2*        G   4   6.492  -1.611   7.684
   46   1H5*    G   5          1H5*        G   5   8.696   1.587   6.961
   47   2H5*    G   5          2H5*        G   5   9.790   1.690   8.356
   48    H4*    G   5           H4*        G   5   8.366   3.681   8.250
   49    H3*    G   5           H3*        G   5   8.692   2.035  10.485
   50    H1*    G   5           H1*        G   5   5.146   3.465   9.449
   51    H8     G   5           H8         G   5   5.886  -0.324   9.403
   52    H1     G   5           H1         G   5  -0.186   1.235   8.246
   53   1H2     G   5          1H2         G   5   0.978   4.522   8.313
   54   2H2     G   5          2H2         G   5  -0.385   3.444   8.115
   55   1H2*    G   5          1H2*        G   5   6.596   1.210  10.737
   56   2H2*    G   5          2H2*        G   5   6.217   2.834  11.353
   57   1H5*    T   6          1H5*        T   6   7.029   6.404  10.863
   58   2H5*    T   6          2H5*        T   6   7.039   7.167  12.465
   59    H4*    T   6           H4*        T   6   4.956   7.560  11.062
   60    H3*    T   6           H3*        T   6   5.199   7.019  13.838
   61   1H2*    T   6          1H2*        T   6   3.908   5.180  14.037
   62   2H2*    T   6          2H2*        T   6   2.531   6.249  13.680
   63    H1*    T   6           H1*        T   6   2.357   5.537  11.532
   64    H3     T   6           H3         T   6   1.243   1.244  11.406
   65   1H5M    T   6          1H5M        T   6   5.404   1.198  14.526
   66   2H5M    T   6          2H5M        T   6   6.272   1.162  12.973
   67   3H5M    T   6          3H5M        T   6   5.164  -0.163  13.405
   68    H6     T   6           H6         T   6   5.103   3.538  13.107
   69    H1*    P   7           H1*        P   7  -2.119   5.858  16.051
   70   1H2*    P   7          1H2*        P   7   0.666   6.844  16.391
   71   2H2*    P   7          2H2*        P   7  -0.801   7.191  17.346
   72    H3*    P   7           H3*        P   7   0.352   8.901  15.505
   73    H4*    P   7           H4*        P   7  -1.873   8.431  13.842
   74   1H5*    P   7          1H5*        P   7  -0.090   7.658  12.224
   75   2H5*    P   7          2H5*        P   7   0.232   9.220  13.005
   76    H8     P   7           H8         P   7  -1.946   3.307  15.145
   77    H2     P   7           H2         P   7   3.811   6.901  16.772
   78   1H6A    P   7          1H6A        P   7   5.909   6.160  17.656
   79   2H6A    P   7          2H6A        P   7   5.999   5.539  15.993
   80   1H7A    P   7          1H7A        P   7   4.963   4.022  18.404
   81   2H7A    P   7          2H7A        P   7   6.512   3.749  17.599
   82   1H8A    P   7          1H8A        P   7   4.792   2.136  16.893
   83   2H8A    P   7          2H8A        P   7   5.329   3.173  15.572
   84   1H5*    T   8          1H5*        T   8  -3.680   7.858  16.721
   85   2H5*    T   8          2H5*        T   8  -4.447   8.759  18.044
   86    H4*    T   8           H4*        T   8  -5.234   6.433  17.992
   87    H3*    T   8           H3*        T   8  -4.126   7.775  20.235
   88   1H2*    T   8          1H2*        T   8  -2.427   6.385  20.769
   89   2H2*    T   8          2H2*        T   8  -3.690   5.233  21.274
   90    H1*    T   8           H1*        T   8  -3.473   3.962  19.397
   91    H3     T   8           H3         T   8   0.580   2.133  18.850
   92   1H5M    T   8          1H5M        T   8   1.543   6.954  20.678
   93   2H5M    T   8          2H5M        T   8   1.670   7.239  18.925
   94   3H5M    T   8          3H5M        T   8   2.776   6.096  19.724
   95    H6     T   8           H6         T   8  -0.903   6.628  19.650
   96   1H5*    C   9          1H5*        C   9  -7.093   4.240  20.226
   97   2H5*    C   9          2H5*        C   9  -8.135   4.089  21.655
   98    H4*    C   9           H4*        C   9  -7.625   1.897  20.621
   99    H3*    C   9           H3*        C   9  -7.482   2.550  23.325
  100    H1*    C   9           H1*        C   9  -4.744   0.308  21.532
  101   1H4     C   9          1H4         C   9   1.038   2.838  22.194
  102   2H4     C   9          2H4         C   9   0.383   4.320  22.854
  103    H5     C   9           H5         C   9  -1.979   4.710  23.134
  104    H6     C   9           H6         C   9  -4.220   3.772  22.831
  105   1H2*    C   9          1H2*        C   9  -5.290   2.184  23.732
  106   2H2*    C   9          2H2*        C   9  -5.689   0.470  23.571
  107   1H5*    C  10          1H5*        C  10  -7.234  -2.122  22.024
  108   2H5*    C  10          2H5*        C  10  -8.390  -2.864  23.148
  109    H4*    C  10           H4*        C  10  -6.563  -4.417  22.603
  110    H3*    C  10           H3*        C  10  -7.467  -3.790  25.169
  111    H1*    C  10           H1*        C  10  -3.598  -4.056  24.384
  112   1H4     C  10          1H4         C  10  -0.570   1.414  25.493
  113   2H4     C  10          2H4         C  10  -2.071   2.237  25.854
  114    H5     C  10           H5         C  10  -4.226   1.166  25.738
  115    H6     C  10           H6         C  10  -5.410  -0.921  25.239
  116   1H2*    C  10          1H2*        C  10  -5.668  -2.720  26.042
  117   2H2*    C  10          2H2*        C  10  -4.978  -4.357  26.155
  118   1H5*    G  11          1H5*        G  11  -3.843  -6.622  24.808
  119   2H5*    G  11          2H5*        G  11  -4.588  -8.158  25.294
  120    H4*    G  11           H4*        G  11  -2.301  -8.440  25.794
  121    H3*    G  11           H3*        G  11  -4.122  -8.418  27.865
  122    H1*    G  11           H1*        G  11  -0.729  -6.375  28.179
  123    H8     G  11           H8         G  11  -4.125  -4.631  28.176
  124    H1     G  11           H1         G  11   0.844  -0.643  28.309
  125   1H2     G  11          1H2         G  11   2.762  -3.537  27.960
  126   2H2     G  11          2H2         G  11   2.737  -1.795  28.123
  127   1H2*    G  11          1H2*        G  11  -3.616  -6.441  28.890
  128   2H2*    G  11          2H2*        G  11  -2.255  -7.359  29.571
  129   1H5*    C  12          1H5*        C  12   0.516  -9.539  28.022
  130   2H5*    C  12          2H5*        C  12   0.718 -10.831  29.220
  131    H4*    C  12           H4*        C  12   2.794  -9.516  28.887
  132    H3*    C  12           H3*        C  12   1.679 -10.281  31.315
  133    H1*    C  12           H1*        C  12   3.004  -6.562  30.818
  134   1H4     C  12          1H4         C  12  -1.712  -2.369  31.563
  135   2H4     C  12          2H4         C  12  -2.908  -3.644  31.628
  136    H5     C  12           H5         C  12  -2.365  -5.972  31.396
  137    H6     C  12           H6         C  12  -0.576  -7.591  31.030
  138   1H2*    C  12          1H2*        C  12   1.027  -8.288  32.196
  139   2H2*    C  12          2H2*        C  12   2.762  -8.046  32.504
  140   1H5*    G  13          1H5*        G  13   5.631  -7.650  31.095
  141   2H5*    G  13          2H5*        G  13   6.757  -8.781  31.871
  142    H4*    G  13           H4*        G  13   7.592  -6.520  32.148
  143    H3*    G  13           H3*        G  13   7.337  -8.272  34.205
  144    H1*    G  13           H1*        G  13   5.845  -4.640  34.682
  145    H8     G  13           H8         G  13   3.412  -7.612  34.617
  146    H1     G  13           H1         G  13   0.554  -1.926  34.310
  147   1H2     G  13          1H2         G  13   3.788  -0.652  34.040
  148   2H2     G  13          2H2         G  13   2.072  -0.319  34.108
  149    H3T    G  13           H3T        G  13   8.257  -5.571  34.362
  150   1H2*    G  13          1H2*        G  13   5.374  -7.547  35.150
  151   2H2*    G  13          2H2*        G  13   6.480  -6.414  35.970
  152   1H5*    C  14          1H5*        C  14  -2.751   3.586  39.332
  153   2H5*    C  14          2H5*        C  14  -3.245   5.125  38.599
  154    H4*    C  14           H4*        C  14  -0.802   4.826  38.495
  155    H3*    C  14           H3*        C  14  -2.377   5.691  36.456
  156    H1*    C  14           H1*        C  14   0.303   2.998  35.758
  157   1H4     C  14          1H4         C  14  -1.706  -2.765  33.981
  158   2H4     C  14          2H4         C  14  -3.344  -2.416  34.493
  159    H5     C  14           H5         C  14  -4.000  -0.318  35.480
  160    H6     C  14           H6         C  14  -3.227   1.889  36.206
  161    H5T    C  14           H5T        C  14  -3.780   3.961  36.709
  162   1H2*    C  14          1H2*        C  14  -2.563   3.668  35.372
  163   2H2*    C  14          2H2*        C  14  -1.144   4.315  34.524
  164   1H5*    G  15          1H5*        G  15   2.386   4.976  35.872
  165   2H5*    G  15          2H5*        G  15   2.765   6.633  35.361
  166    H4*    G  15           H4*        G  15   4.555   5.234  34.589
  167    H3*    G  15           H3*        G  15   3.004   6.755  32.855
  168    H1*    G  15           H1*        G  15   3.887   2.971  31.947
  169    H8     G  15           H8         G  15   0.330   4.154  32.811
  170    H1     G  15           H1         G  15   0.717  -1.946  31.011
  171   1H2     G  15          1H2         G  15   4.154  -1.370  30.903
  172   2H2     G  15          2H2         G  15   2.841  -2.504  30.681
  173   1H2*    G  15          1H2*        G  15   1.887   5.147  31.702
  174   2H2*    G  15          2H2*        G  15   3.431   4.918  30.855
  175   1H5*    C  16          1H5*        C  16   6.538   4.047  31.983
  176   2H5*    C  16          2H5*        C  16   7.716   4.820  30.906
  177    H4*    C  16           H4*        C  16   7.844   2.353  30.813
  178    H3*    C  16           H3*        C  16   7.804   4.094  28.643
  179    H1*    C  16           H1*        C  16   5.740   0.762  28.633
  180   1H4     C  16          1H4         C  16  -0.545   1.463  28.094
  181   2H4     C  16          2H4         C  16  -0.433   3.197  28.298
  182    H5     C  16           H5         C  16   1.653   4.351  28.653
  183    H6     C  16           H6         C  16   4.072   4.093  28.905
  184   1H2*    C  16          1H2*        C  16   5.740   3.619  27.776
  185   2H2*    C  16          2H2*        C  16   6.583   2.216  27.087
  186   1H5*    G  17          1H5*        G  17   8.259  -0.578  28.351
  187   2H5*    G  17          2H5*        G  17   9.819  -0.710  27.517
  188    H4*    G  17           H4*        G  17   8.640  -2.798  27.240
  189    H3*    G  17           H3*        G  17   9.596  -1.336  25.113
  190    H1*    G  17           H1*        G  17   5.946  -2.831  24.952
  191    H8     G  17           H8         G  17   6.441   0.970  25.223
  192    H1     G  17           H1         G  17   0.337  -0.836  24.923
  193   1H2     G  17          1H2         G  17   1.615  -4.079  24.987
  194   2H2     G  17          2H2         G  17   0.202  -3.050  24.911
  195   1H2*    G  17          1H2*        G  17   7.634  -0.441  24.322
  196   2H2*    G  17          2H2*        G  17   7.530  -2.019  23.493
  197   1H5*    G  18          1H5*        G  18   7.120  -5.236  24.471
  198   2H5*    G  18          2H5*        G  18   7.872  -6.219  23.200
  199    H4*    G  18           H4*        G  18   5.449  -6.519  23.187
  200    H3*    G  18           H3*        G  18   6.994  -5.592  20.938
  201    H1*    G  18           H1*        G  18   3.290  -4.544  21.832
  202    H8     G  18           H8         G  18   6.186  -1.957  21.687
  203    H1     G  18           H1         G  18   0.317   0.522  21.796
  204   1H2     G  18          1H2         G  18  -0.739  -2.801  21.934
  205   2H2     G  18          2H2         G  18  -1.189  -1.111  21.888
  206   1H2*    G  18          1H2*        G  18   5.710  -3.866  20.261
  207   2H2*    G  18          2H2*        G  18   4.418  -5.055  19.935
  208   1H5*    A  19          1H5*        A  19   2.666  -7.223  20.790
  209   2H5*    A  19          2H5*        A  19   2.619  -8.468  19.525
  210    H4*    A  19           H4*        A  19   0.455  -7.335  19.676
  211    H3*    A  19           H3*        A  19   1.951  -7.672  17.330
  212    H1*    A  19           H1*        A  19  -0.004  -4.364  18.142
  213    H8     A  19           H8         A  19   3.855  -4.192  17.905
  214   1H6     A  19          1H6         A  19   4.308   0.599  18.412
  215   2H6     A  19          2H6         A  19   3.151   1.883  18.686
  216    H2     A  19           H2         A  19  -0.895  -0.045  18.968
  217   1H2*    A  19          1H2*        A  19   2.468  -5.491  16.880
  218   2H2*    A  19          2H2*        A  19   0.799  -5.434  16.263
  219   1H5*  DNR  20          1H5*      DNR  20  -2.630  -6.429  17.716
  220   2H5*  DNR  20          2H5*      DNR  20  -3.489  -7.251  16.403
  221    H4*  DNR  20           H4*      DNR  20  -4.660  -5.225  17.266
  222    H1*  DNR  20           H1*      DNR  20  -3.901  -2.280  15.793
  223    H6   DNR  20           H6       DNR  20  -0.864  -4.341  15.274
  224    HN3  DNR  20           HN3      DNR  20  -0.421   0.491  15.056
  225    H41  DNR  20           H41      DNR  20   1.833   0.257  14.671
  226    H42  DNR  20           H42      DNR  20   2.576  -1.326  14.649
  227    H5   DNR  20           H5       DNR  20   1.346  -3.360  14.919
  228   1H2*  DNR  20          1H2*      DNR  20  -2.839  -4.348  13.921
  229   2H2*  DNR  20          2H2*      DNR  20  -4.322  -3.365  13.847
  230    H3*  DNR  20           H3*      DNR  20  -4.291  -5.978  14.608
  231   1H5*    A  21          1H5*        A  21  -6.528  -1.975  15.167
  232   2H5*    A  21          2H5*        A  21  -8.162  -2.355  14.602
  233    H4*    A  21           H4*        A  21  -7.827  -0.033  14.171
  234    H3*    A  21           H3*        A  21  -8.345  -1.798  12.134
  235    H1*    A  21           H1*        A  21  -5.459   0.817  11.696
  236    H8     A  21           H8         A  21  -4.572  -2.908  11.853
  237   1H6     A  21          1H6         A  21   0.225  -2.537  11.492
  238   2H6     A  21          2H6         A  21   1.317  -1.169  11.446
  239    H2     A  21           H2         A  21  -1.218   2.529  11.789
  240   1H2*    A  21          1H2*        A  21  -6.260  -2.016  11.250
  241   2H2*    A  21          2H2*        A  21  -6.730  -0.540  10.365
  242   1H5*    C  22          1H5*        C  22  -7.173   2.709  12.089
  243   2H5*    C  22          2H5*        C  22  -8.556   3.397  11.216
  244    H4*    C  22           H4*        C  22  -6.734   4.998  11.210
  245    H3*    C  22           H3*        C  22  -8.075   4.223   8.962
  246    H1*    C  22           H1*        C  22  -4.183   4.377   8.870
  247   1H4     C  22          1H4         C  22  -1.092  -1.111   8.150
  248   2H4     C  22          2H4         C  22  -2.570  -2.035   8.316
  249    H5     C  22           H5         C  22  -4.726  -1.021   8.718
  250    H6     C  22           H6         C  22  -5.917   1.090   9.084
  251   1H2*    C  22          1H2*        C  22  -6.539   2.736   8.076
  252   2H2*    C  22          2H2*        C  22  -5.882   4.238   7.382
  253   1H5*    C  23          1H5*        C  23  -4.552   7.607   8.839
  254   2H5*    C  23          2H5*        C  23  -5.172   8.804   7.685
  255    H4*    C  23           H4*        C  23  -2.693   8.786   7.772
  256    H3*    C  23           H3*        C  23  -4.268   8.827   5.488
  257    H1*    C  23           H1*        C  23  -1.081   6.628   5.733
  258   1H4     C  23          1H4         C  23  -1.817   0.337   5.142
  259   2H4     C  23          2H4         C  23  -3.556   0.468   5.281
  260    H5     C  23           H5         C  23  -4.700   2.559   5.616
  261    H6     C  23           H6         C  23  -4.427   4.976   5.884
  262   1H2*    C  23          1H2*        C  23  -3.945   6.654   4.799
  263   2H2*    C  23          2H2*        C  23  -2.497   7.380   4.056
  264   1H5*    G  24          1H5*        G  24   0.639   8.669   5.303
  265   2H5*    G  24          2H5*        G  24   0.704  10.299   4.603
  266    H4*    G  24           H4*        G  24   2.759   9.332   3.969
  267    H3*    G  24           H3*        G  24   0.874   9.908   1.999
  268    H1*    G  24           H1*        G  24   2.847   6.433   1.953
  269    H8     G  24           H8         G  24  -0.925   6.770   2.557
  270    H1     G  24           H1         G  24   1.176   0.762   2.256
  271   1H2     G  24          1H2         G  24   4.332   2.220   1.965
  272   2H2     G  24          2H2         G  24   3.388   0.749   2.035
  273   1H2*    G  24          1H2*        G  24   0.363   7.847   1.209
  274   2H2*    G  24          2H2*        G  24   1.975   7.900   0.473
  275   1H5*    C  25          1H5*        C  25   5.426   8.697   0.982
  276   2H5*    C  25          2H5*        C  25   5.909   9.561  -0.490
  277    H4*    C  25           H4*        C  25   6.981   7.319  -0.255
  278    H3*    C  25           H3*        C  25   5.888   8.431  -2.536
  279    H1*    C  25           H1*        C  25   5.191   4.696  -1.623
  280   1H4     C  25          1H4         C  25  -0.977   3.450  -0.697
  281   2H4     C  25          2H4         C  25  -1.400   5.135  -0.899
  282    H5     C  25           H5         C  25   0.225   6.869  -1.278
  283    H6     C  25           H6         C  25   2.604   7.370  -1.533
  284   1H2*    C  25          1H2*        C  25   4.072   7.132  -2.874
  285   2H2*    C  25          2H2*        C  25   5.255   5.955  -3.485
  286   1H5*    G  26          1H5*        G  26   7.961   4.078  -2.448
  287   2H5*    G  26          2H5*        G  26   9.244   4.451  -3.615
  288    H4*    G  26           H4*        G  26   8.896   2.053  -3.568
  289    H3*    G  26           H3*        G  26   8.944   3.496  -5.863
  290    H1*    G  26           H1*        G  26   5.919   0.990  -5.324
  291    H8     G  26           H8         G  26   5.237   4.773  -5.385
  292    H1     G  26           H1         G  26   0.208   1.254  -3.675
  293   1H2     G  26          1H2         G  26   2.445  -1.421  -3.729
  294   2H2     G  26          2H2         G  26   0.806  -0.875  -3.456
  295    H3T    G  26           H3T        G  26   8.507   0.681  -5.638
  296   1H2*    G  26          1H2*        G  26   6.700   3.688  -6.314
  297   2H2*    G  26          2H2*        G  26   6.957   2.077  -7.035