Table 1.

Ca/Mg-1 coordination^a.

Atom name	occ. time (Ca)	occ. time (Mg)	avg. dist. (Ca)	avg. dist. (Mg)
Asp179 OD1	93.58	98.84	3.14	3.04
Asp179 OD2	98.39	100.00	2.32	1.88
Asp193 OD1	91.32	100.00	3.30	3.29
Asp193 OD2	100.00	100.00	2.14	1.85
Asp195 OD1	99.26	100.00	3.44	3.54
Asp195 OD2	100.00	100.00	2.13	1.85
Asp230 OD1	13.15	99.98	4.16	3.61
Asp230 OD2	100.00	100.00	2.14	1.84
Gln191 O	54.88	1.61	3.98	4.82
Asp193 O	5.58	29.82	4.86	4.19
Asp179 O	2.92	1.71	6.11	5.87

^aCa-1 and Mg-1 coordinating atoms are indicated by residue number and atom name. Occupancy (occ.) time is the fraction of time that each atom was within 4 Å of the Ca²⁺ or Mg²⁺ ion. The final two columns indicate the average distance (avg. dist.) between each atom and the corresponding ion over the course of the entire 30 ns of the simulation.