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Figure 4
XANES for the Zn β-lactamase motif. (a) Experimental data for Bacillus cereus II (Meyer-Klaucke et al., 1999BB19); (b) simulated contribution of the 3H site with three different water distances; (c) individual simulations of the 3H and DCH sites with and without the second Zn ion bound; (d) simulations for the `DCH site' of glyoxalase II, varying the distances of Asp134 and Asp58 and replacing Asp134 by sulfur.

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