PDB2PQR DAT files¶
A PDB2PQR .DAT
file has the following whitespace-delimited columns:
- Name of the residue (
str
, e.g., RU, ARG, WAT, etc.) - Name of the atom (
str
, e.g., HB3, CA, HA, etc.) - Charge of the atom (
float
, in electrons) - Radius of the atom (
float
, in Å) - (optional) Atom type (
str
, e.g., HT, etc.)
Lines that start with #
are treated as comments.