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.