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' Donor Acceptor Distance'
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--------------------------------------------------------------------------- Field | Column | FORTRAN | No. | range | format | Description --------------------------------------------------------------------------- 1. | 1 - 3 | A3 | Acceptor residue standard 3 letter code - | 4 - 4 | 1X | Blank 2. | 5 - 5 | A1 | Acceptor chain identifier - | 6 - 6 | 1X | Blank 3. | 7 - 11 | A5 | Acceptor residue sequence number - | 12 - 13 | 2X | Blank 4. | 14 - 16 | A3 | Acceptor residue atom name (eg CA or ND1) - | 17 - 21 | 5X | Blank 5. | 22 - 24 | A3 | Donor residue standard 3 letter code - | 25 - 25 | 1X | Blank 6. | 26 - 26 | A1 | Donor chain identifier - | 27 - 27 | 1X | Blank 7. | 28 - 32 | A5 | Donor residue sequence number - | 33 - 34 | 2X | Blank 8. | 35 - 37 | A3 | Donor residue atom name (eg CA or ND1) - | 38 - 41 | 4X | Blank 9. | 42 - 45 | F4.2 | Hydrogen bond distance ---------------------------------------------------------------------------
1 2 3 4 123456789012345678901234567890123456789012345 --------------------------------------------- ligplot.hhb output: Donor Acceptor Distance HIS 57 NE2 TRP C 252 OXT 3.13 GLY 193 N TRP C 252 O 3.03 SER 195 N TRP C 252 O 2.69 TRP C 252 N SER 214 O 3.00 GLY 216 N GLY C 250 O 3.15 GLY C 250 N GLY 216 O 2.92 TRP C 252 NE1 SER 217 O 3.12
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' Atom 1 Atom 2 Distance'
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--------------------------------------------------------------------------- Field | Column | FORTRAN | No. | range | format | Description --------------------------------------------------------------------------- 1. | 1 - 3 | A3 | Atom 1: standard 3 letter code - | 4 - 4 | 1X | Blank 2. | 5 - 5 | A1 | Atom 1: chain identifier - | 6 - 6 | 1X | Blank 3. | 7 - 11 | A5 | Atom 1: residue sequence number - | 12 - 13 | 2X | Blank 4. | 14 - 16 | A3 | Atom 1: residue atom name (eg CA or ND1) - | 17 - 21 | 5X | Blank 5. | 22 - 24 | A3 | Atom 2: residue standard 3 letter code - | 25 - 25 | 1X | Blank 6. | 26 - 26 | A1 | Atom 2: chain identifier - | 27 - 27 | 1X | Blank 7. | 28 - 32 | A5 | Atom 2: residue sequence number - | 33 - 34 | 2X | Blank 8. | 35 - 37 | A3 | Atom 2: residue atom name (eg CA or ND1) - | 38 - 41 | 4X | Blank 9. | 42 - 45 | F4.2 | Contact distance ---------------------------------------------------------------------------
1 2 3 4 123456789012345678901234567890123456789012345 --------------------------------------------- ligplot.nnb output Atom 1 Atom 2 Distance ALA C 251 CB HIS 57 CD2 3.67 TRP C 252 CE3 SER 190 CB 3.52 TRP C 252 CZ3 SER 190 CB 3.58 TRP C 252 CG CYS 191 C 3.83 TRP C 252 CD1 CYS 191 C 3.77 TRP C 252 C SER 195 CA 3.79 TRP C 252 C SER 195 CB 2.86 TRP C 252 CD2 TRP 215 C 3.62 TRP C 252 CE3 TRP 215 C 3.54 TRP C 252 CZ3 TRP 215 C 3.81 GLY C 250 C TRP 215 CB 3.89 TRP C 252 CE2 GLY 216 CA 3.65 TRP C 252 CZ2 GLY 216 CA 3.29 TRP C 252 CH2 GLY 216 CA 3.48 TRP C 252 CZ2 GLY 216 C 3.60 TRP C 252 CZ3 GLY 226 CA 3.38 TRP C 252 CH2 GLY 226 CA 3.43
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