Appendix B. Table of types of target ATOMS/HETATMS

	     A star * marks acceptable JTYPE values for Probes.       
 JTYPE                                                                
								      
 -4   Protein backbone proline N-terminal nitrogen.   Special case    
 -3   Protein backbone amido N-terminal nitrogen.     Special case    
 -2   Protein backbone proline nitrogen.              Special case    
 -1   Protein backbone amido nitrogen.                Special case    
 0    No hydrogen bonds.       Use for extended atoms; e.g. CH3       
 1    Planar NH                Donates 1.  Accepts 0.                 
 2*   Planar NH2               Donates 2.  Accepts 0.                 
 3*   sp3 NH3 etc.            Donates 3.  Accepts 0.  No rotation    
 4*   sp3 hydroxyl.           Donates 1.  Accepts 2.  No rotation    
 8*   sp2 carbonyl.           Donates 0.  Accepts 2.                 
 20   sp2 CH2 ethylene        No hydrogen bonds.                     
 21   Histidine ring N         Special case.                          
 22*  sp3 NH2 piperidine      Donates 2.  Accepts 0.                 
 27   Histidine ring N         Special case.                          
 28*  Ether oxygen             Donates 0.  Accepts 2 weak H-bonds.    
 30   sp3 CH3 Methyl          No hydrogen bonds.                     
 31   sp3 NH Trimethylamine   Donates 1.  Accepts 0.                 
 32   sp2/sp3 NH2 group      Donates 2.  Accepts 0(or 1 if sp3)     
 34*  Phenol hydroxy OH        Donates 1.  Accepts 1.  H inverts.     
 34   OH in carboxy COOH       Donates 1.  Accepts 1.                 
 40   sp2 CH benzene          No hydrogen bonds.                     
 44   Phenol hydroxy OH        Donates 1.  Accepts 1.  No inversion   
 50   sp3 CH2 methylene       No hydrogen bonds.                     
 51*  sp2/sp3 NH:            Donates 1.  Accepts 0(or 1 if sp3)     
			       Inversion of H and lone pair if sp3    
 61   sp2/sp3 NH:            Donates 1.  Accepts 0(or 1 if sp3)     
			       No inversion of H and lone pair.       
 64*  Oxygen of phosphate      Donates 0.  Accepts 2.  Rotates.       
 70   sp CH acetylene          No hydrogen bonds.                     
 71   sp CH acetylene          Donates 1.  Accepts 0.                 
 74   flat fluorine            Donates 0.  Accepts 2.
 80   sp3 CH HCMe3            No hydrogen bonds.                     
 82*  sp3 NH2 ethylamine      Donates 2.  Accepts 1.  Rotates.       
 83*  sp3 NH3 etc.            Donates 3.  Accepts 0.  Rotates.       
 84*  sp3 hydroxyl.           Donates 1.  Accepts 2.  Rotates.       
 88*  Phenolate O              Donates 0.  Accepts 2.                 
 95*  Water extended atom      Donates 2.  Accepts 2.                 
 96*  Water with explicit H    Donates 2.  Accepts 2.                 
 97   General acceptor group   Donates 0.  Accepts 1.                 
 98   General acceptor group   Donates 0.  Accepts 2.                 
 99   General acceptor group   Donates 0.  Accepts 3.                 

Note:

  • Types ending in 0 do not hydrogen bond.

  • Types ending in 4 are hydroxyl-like.

  • Types beginning with 8 rotate.

  • These types are not used for multi-atom Probes.

  • Negative Types are reserved for special cases.

  • 91, 92 and 110-119 are special Types.

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