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. Author manuscript; available in PMC: 2012 May 17.
Published in final edited form as: Biochemistry. 2011 Apr 21;50(19):3968–3974. doi: 10.1021/bi102078e

Table 1.

Distances (Å) of P4 hydrogen atoms to ferryl oxene oxygen of CYP21A2 model in molecular dynamics simulations

Wild-type V359A V359G
Atom Average Minimum Average Minimum Average Minimum
H-21 3.4 2.3 3.9 2.9 7.2 6.1
H-17 5.8 4.6 6.2 4.9 6.3 5.3
H-16α 7.8 6.8 6.6 5.9 4.6 3.1
H-16β 7.6 6.9 5.8 4.5 3.6 2.1

Values for H-21 are the mean of the three hydrogen atoms, which are within 0.05 Å