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. Author manuscript; available in PMC: 2010 Jan 15.
Published in final edited form as: J Phys Chem B. 2009 Jan 15;113(2):497–504. doi: 10.1021/jp8076084

TABLE 1.

Average geometries of the contacts between 5-nitrobenzisoxazole and Glu/Asp in the reactant complexes from QM/MM/MC simulations.

34E4
 E50D mutant
Parameter Value Parameter Value
R(C-H), Å 1.19 ± 0.00 R(C-H), Å 1.17 ± 0.00
R(OGlu1-H), Å 1.49 ± 0.00 R(OAsp1-H), Å 1.57 ± 0.00
{R(C-H)+R(H-OGlu1)}, Å 2.68 ± 0.00 {R(C-H)+R(H-OAsp1)}, Å 2.74 ± 0.00
∠(H-OGlu1-Cδ), ° 110.91 ± 0.06 ∠(H-OAsp1-Cγ), ° 154.75 ± 10.28
Dih(H-OGlu1-Cδ-OGlu2), ° 12.65 ± 0.04 Dih(H-OAsp1-Cγ-OAsp2), ° 28.91 ± 14.18