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. Author manuscript; available in PMC: 2012 Apr 7.
Published in final edited form as: J Phys Chem B. 2011 Mar 16;115(13):3632–3641. doi: 10.1021/jp1107922

Table 2.

Computed ΔΔEelec and ΔΔRMSP values were obtained from a charge-perturbation calculations (see subsection 3.3). The distances of the residues from the redox site were calculated from the distances of their individual Cα atoms from the N5 atom on the flavin ring (Fig. 5).

Residues Distance from the redox site (Å) ΔΔEelec (kcal/mol) ΔΔRMSP (Å)
Asp117 7.5 3.7 −0.8
Arg118 10.4 −2.4 4.9
Lys113 11.0 −4.9 4.1
Glu193 12.2 0.1 −1.7
Tyr155 14.1 2.3 −0.9