Table 13. Partial charges on the Rieske structure for the His residues.

ff label	His 71		His 93		Amber94
	oxidized	reduced	oxidized	reduced
CG	0.087	0.042	0.410	0.327	0.187
ND1	−0.237	−0.099	−0.495	−0.524	−0.543
CE1	0.039	−0.029	−0.102	−0.092	0.164
HE1	0.162	0.179	0.196	0.168	0.144
NE2	−0.231	−0.281	0.182	0.175	−0.280
HE2	0.364	0.373	0.170	0.144	0.334
CD2	−0.126	−0.129	−0.408	−0.402	−0.221

The numbering for the His residues corresponds to the structure of oxygenase (PDB 1WW9 and 2DE5–7). The parameters for the Amber94 partial charges (benchmarks) for HID are shown in the last column for additional comparison.