Table 11.

Partial atomic charges in intermediates 1 and 2

Atom		Step 1	Step 2	Δ
Cationic site
His57	Cβ	−0.31	−0.30	+0.01
His57	1Hβ	+0.20	+0.21	+0.01
His57	2Hβ	+0.21	+0.22	+0.01
His57	Cγ	+0.00	+0.03	+0.03
His57	Nδ1	−0.35	−0.33	+0.02
His57	Cδ2	−0.10	−0.06	+0.04
His57	Cε1	+0.08	+0.16	+0.08
His57	Nε2	−0.50	−0.25	+0.25
His57	Hδ1	+0.38	+0.41	+0.03
His57	Hδ2	+0.20	+0.24	+0.04
His57	Hε1	+0.20	+0.24	+0.04
His57	Hγ2	-	+0.38	+0.38
Oxyanion hole
Ser195	Cβ	+0.00	−0.02	−0.02
Ser195	Oγ	−0.62	−0.56	+0.06
Ser195	Hγ	+0.37	-	−0.37
Trp252	Cα	+0.03	+0.04	+0.01
Trp252	N	−0.57	−0.59	−0.02
Trp252	C	+0.62	+0.71	+0.09
Trp252	O	−0.65	−0.95	−0.30
Thr253	N	−0.57	−0.68	−0.11
Thr253	H	+0.35	+0.29	−0.06
Thr253	Cα	−0.08	−0.08	+0.00