Table 4. Selected interatomic distances and electron-density characteristics (atomic ZDD−/ZDD+) for atoms of the catalytic residue Asp215 in PDB entry 2jjj .

The correct protonated state data are highlighted in bold.

2jjj Asp215 states	1	2	3
Asp215 OD2–0QS F2 (Å)	2.88	2.74	3.02
Asp215 OD2–0QS OH2 (Å)	2.65	2.64	2.73
Asp215 OD1–Asp32 OH2 (Å)	2.90	2.88	3.00
Asp215 OD1: ZDD−/ZDD+	5.98/3.76	7.20/5.09	7.78/5.35
Asp215 OD2: ZDD−/ZDD+	3.66/1.23	10.96/7.79	12.89/8.10