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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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