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. 2019 Mar 19;123(14):3068–3078. doi: 10.1021/acs.jpcb.9b02317

Figure 8.

Figure 8

Computational models with tautomerized Asn298 where the proton is translocated in different positions within the vicinal water cavity ((a) W558; (b) W628; (c) W604/Asn301). Red numbers indicate labeling of water molecules according to 4UB6. For clarity, only a small part of the models is depicted; full structures are provided in the Supporting Information.