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All PDB structures underwent preprocessing including the addition of missing amino acid atoms and hydrogens, removal of solvent atoms, and hydrogen-bond network optimization and residue protonation based on predicted pKa values using the Protein Preparation Wizard 51 of Maestro Schrödinger Release 2018-1 [Maestro, Schrödinger, LLC, New York, NY, 2018]
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[DOI] [PubMed] [Google Scholar] 93.Heidari R, Taheri V, Rahimi HR, et al
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