PDB2PQR DAT files

A PDB2PQR .DAT file has the following whitespace-delimited columns:

  1. Name of the residue (str, e.g., RU, ARG, WAT, etc.)
  2. Name of the atom (str, e.g., HB3, CA, HA, etc.)
  3. Charge of the atom (float, in electrons)
  4. Radius of the atom (float, in Å)
  5. (optional) Atom type (str, e.g., HT, etc.)

Lines that start with # are treated as comments.