TABLE 5.

Structural and electronic parameters for the ASM (active site model) of 4ALC and 4ALT

NA, not applicable.

	4ALC	4ALCopta	4ALT	4ALTopta
Cu-Nδ (His29) (Å)	1.990	1.983	1.939	1.977
Cu-N (His29) (Å)	2.118	2.065	2.193	2.177
Cu-Nϵ (His114) (Å)	1.966	1.994	1.913	1.982
Cu–O1 distances (Å)	2.207	2.220	NA	NA
Cu–O2 distances (Å)	2.189	2.116	NA	NA
Nδ (His29) chargeb	NA	−0.68	NA	−0.71
N (His29) chargeb	NA	−0.98	NA	−1.01
Nϵ (His114) chargeb	NA	−0.67	NA	−0.68
RMSD (Å)c	NA	0.37	NA	0.32
Coordination geometry	tbp	tbp	Tsh	Tsh

^a The “opt” subscript denotes the geometry-optimized structures.

^b NPA charges (e).

^c RMSD was calculated only with heavy atoms of the respective structures.