Table 4.

Hydrogen bonds (first eight lines) and cation–π interactions (last line, Lys122) in the structures obtained with QM/MM optimisation

Residues	Set 1		Set 2		Set 3
	n	r	n	r	n	r
Lys58	1	2.29
Asp93	5	1.86 ± 0.04	4	1.83 ± 0.07	10	1.53 ± 0.05
Wat1	5	2.08 ± 0.08	4	1.89 ± 0.05	10	2.07 ± 0.07
Wat2	5	1.87 ± 0.05
Asn51			1	2.52	9	2.08 ± 0.12
Wat3					9	1.62 ± 0.03
Gly97					10	1.75 ± 0.03
Thr184					10	1.67 ± 0.04
Asn51a	5	3.95 ± 0.11	4	4.22 ± 1.03	9	3.75 ± 0.21
Lys112					10	5.42 ± 0.29

For each interaction, the number of structures in which this interaction is found is given (n, out of 5, 4, and 10 structures for sets 1–3, respectively) and the average distance in these structures (r in Å), together with the standard deviation over the n structures. Wat1–Wat3 are crystal-water molecules

^aInteraction in which the plane of the sidechain amide group is nearly parallel to the plane of the aromatic ring. The average distance between the N^ε2 of Asn51 and the centre of the aromatic ring is given