- 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 LπString(2) Charge on the atom.
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