Table I.

Key interatomic distances for the phosphorylation reaction at three stationary points along the reaction path in Model I.

Inter-atomic distance (Å)			Expt.19	RC	TS	PC
Pγ	-	Ser-Oγ	3.68	3.39	2.46	1.74
Pγ	-	O3β	1.60	1.81	2.54	3.24
Ser-Oγ	-	Ser-Hγ	-	1.01	1.04	1.83
Ser-Hγ	-	Asp127-Oδ1	-	1.63	1.58	1.00
Ser-Hγ	-	O2γ	-	3.11	2.73	2.80
Mg	-	O2γ	2.25	2.00	2.08	2.08
Mg	-	O3β	2.12	2.20	2.05	2.01
Mg	-	O2α	2.07	2.04	2.04	2.12
Mg	-	OWAT	2.14	2.10	2.13	2.19
Mg	-	Asn132-Oδ1	2.00	1.94	1.99	2.02
Mg	-	Asp145-Oδ2	1.91	1.87	1.87	1.88
Lys33-Nζ	-	O1α	3.00	2.90	2.91	2.90
Lys33-Nζ	-	O3α	3.19	2.87	2.84	2.84
Lys33-Nζ	-	Asp145-Oδ1	3.85	2.81	2.82	2.82
Lys129-Nζ	-	O2γ	3.58	4.17	4.00	3.94
Lys129-Nζ	-	Ser-Oγ	2.55	2.64	2.72	2.80
Lys129-Nζ	-	Thr165-Oγ1	2.69	2.85	2.86	2.89
Asp127-Oδ2	-	Thr165-Oγ1	2.90	2.74	2.70	2.81
Asn132-Nδ2	-	O2γ	3.66	3.40	3.17	2.91