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![[Figure 2]](lp5065fig2mag.jpg)
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Figure 2
The His62 and His294 MD densities agree with the crystallographic density when the residues are protonated at the ɛ atom, but disagree when they are doubly protonated. Coordinates of S are shown as sticks with 2Fo − Fc density in blue (1σ isosurface) and the total density from a 90–100 ns segment of a 200 kJ mol−1 nm−2 MD simulation in pink (1σ isosurface). (a) His62: MD density from a doubly protonated (HIP) simulation. (b) His62: MD density from simulating with histidine singly protonated (on the ɛ N atom; HIE). (c) His294: MD density from a doubly protonated (HIP) simulation. (d) His294: MD density from simulating with histidine singly protonated (on the ɛ N atom; HIE). |
![[Figure 2]](lp5065fig2.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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