PDB格式的原子坐标信息部分

• 1 - 6 Record name "ATOM "/"HETATM"/"TER "
• 7 - 11 Integer Atom serial number.
• 13 - 16 Atom Atom name.
• 17 Character Alternate location indicator.
• 18 - 20 Residue name Residue name.
• 22 Character Chain identifier.
• 23 - 26 Integer Residue sequence number.
• 27 AChar Code for insertion of residues.
• 31 - 38 Real(8.3) Orthogonal coordinates for X in Angstroms.
• 39 - 46 Real(8.3) Orthogonal coordinates for Y in Angstroms.
• 47 - 54 Real(8.3) Orthogonal coordinates for Z in Angstroms.
• 55 - 60 Real(6.2) Occupancy.
• 61 - 66 Real(6.2) Temperature factor (Default = 0.0).
• 73 - 76 LString(4) Segment identifier, left-justified.
• 77 - 78 LString(2) Element symbol, right-justified.
• 79 - 80 LString(2) Charge on the atom.

其他类似格式:

• PQR file use 55 - 62 column for charges and 63 - 69 column for radii.

But the PQR generated from Amber may 55 - 62 column for charges and 63 - 70 column for radii.

• mpdb in amber may 55 - 64 column for charges and 65 - 72 column for radii, 79-80 for atom type.

Example

         1         2         3         4         5         6         7         8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
ATOM    145  N   VAL A  25      32.433  16.336  57.540  1.00 11.92      A1   N
ATOM    146  CA  VAL A  25      31.132  16.439  58.160  1.00 11.85      A1   C
ATOM    147  C   VAL A  25      30.447  15.105  58.363  1.00 12.34      A1   C
ATOM    148  O   VAL A  25      29.520  15.059  59.174  1.00 15.65      A1   O
ATOM    149  CB AVAL A  25      30.385  17.437  57.230  0.28 13.88      A1   C
ATOM    150  CB BVAL A  25      30.166  17.399  57.373  0.72 15.41      A1   C
ATOM    151  CG1AVAL A  25      28.870  17.401  57.336  0.28 12.64      A1   C
ATOM    152  CG1BVAL A  25      30.805  18.788  57.449  0.72 15.11      A1   C
ATOM    153  CG2AVAL A  25      30.835  18.826  57.661  0.28 13.58      A1   C
ATOM    154  CG2BVAL A  25      29.909  16.996  55.922  0.72 13.25      A1   C

Reference

1. RCSB-PDB-v33-坐标部分, 完整PDB