Table II.

Key atomic charges at three stationary points along the reaction path of Model I.

Atom	RC	TS	PC
Pγ	1.18	1.17	1.30
O1γ	−0.80	−0.73	−0.86
O2γ	−0.98	−0.88	−0.98
O3γ	−0.83	−0.74	−0.92
Pβ	1.17	1.26	1.31
O1β	−0.86	−0.92	−0.95
O2β	−0.82	−0.88	−0.90
O3β	−0.67	−0.92	−0.99
Pα	1.22	1.24	1.23
O1α	−0.82	−0.84	−0.86
O2α	−0.76	−0.78	−0.78
O3α	−0.52	−0.56	−0.57
Mg	1.68	1.69	1.69
Ser-Oγ	0.03	−0.13	−0.14
Ser-Hγ	0.36	0.44	0.37
Asp127-Oδ1	−0.85	−0.86	−0.63
Lys129-Nζ	−0.59	−0.79	−0.86