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Main interactions involving the ACE2 wild-type residues K353, D38, and Q42 (A), and the corresponding K42 mutant (B) at the interface with S-RBDCoV-2 as obtained from the relevant equilibrated MD simulations. Images for all other K353, D38, and Q42 mutants are shown in Figures S11–S13 (see also Tables S13–S15 for details). Colors and other explanations as in Figure 2.
