Table 3 Hydrogen bond partner and binding probability of Gln1 in NiSOD H1Q and His1 in wt. NiSOD derived from molecular dynamics simulations. Superscript letters indicate the respective NiSOD subunit.

H-bond partner

Nε2 Gln13^A

NH2 Arg47^D

Oε1 Glu17^D

Oγ Ser20^D

O Val8^A

Oε2 Glu17^A

Oγ Ser20^A

O Ile16^A

H-bond probability

0.912

0.087

0.053

0.207

0.303

0.824

0.019

0.001