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![[Figure 1]](ag5040fig1mag.jpg)
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Figure 1
The ComQumX-2QM structures (wA = 0.079) from PDB entry 3u7q for the (a) PN and (b) P2+ states, showing the QM system employed in all calculations, the numbering of the protein residues and the naming of the Fe and S atoms. (c) shows an overlay of the two structures. |
![[Figure 1]](ag5040fig1.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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