Table 4:

Distance between the chelating oxygens and the Mg²⁺ or Ca²⁺ ions. Distances are listed with standard deviations obtained from averaging across 50,000 frames of one run. Our MD results compared against crystal structure distances (denoted by 4PAL⁹ for Mg²⁺ and 1RRO³⁴ for Ca²⁺).

Residue	Pike PV/Mg	Simulation bPV/Mg	Rat bPV/Ca	Simulation bPV/Ca
(D51/D51)	N/A	1.9 ± 0.05	2.3	2.2 ± 0.05
(D53/D53)	N/A	1.8 ± 0.04	2.3	2.2 ± 0.05
(S55/S55)	N/A	5.0 ± 0.59	2.6	2.6± 0.14
(F57/Y57)*	N/A	3.9 ± 0.25	2.3	2.3 ± 0.08
(E59/D59)	N/A	5.2 ± 1.42	4.6	2.2 ± 0.05
(E62/E62 Oϵ1)	N/A	1.9 ± 0.06	2.5	2.2± 0.07 (see Fig. S8)
(E62/E62 Oϵ2)	N/A	1.9 ± 0.07	2.5	2.3 ± 0.09 (see Fig. S8)
(D90/D90)	2.1	1.8 ± 0.04	2.3	2.2 ± 0.05
(D92/D92)	2.1	1.8 ± 0.04	2.3	2.2 ± 0.06
(D94/D94)	2.2	1.9 ± 0.06	2.4	2.2 ± 0.06
(M96/K96)*	2.1	2.3 ± 0.17	2.4	2.4 ± 0.10
(G98/G98-WAT)	6.4	6.5 ± 0.18	6.7	6.9 ± 0.20
(E101/E101 Oϵ1)	2.0	1.9 ± 0.08	2.5	2.3 ± 0.07 (see Fig. S9)
(E101/E101 Oϵ2)	3.4	3.3 ± 0.06	2.5	2.4± 0.12 (see Fig. S9)

Asterisks indicate residues coordinating with backbone oxygens.