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. Author manuscript; available in PMC: 2021 May 14.
Published in final edited form as: J Chem Theory Comput. 2021 Apr 7;17(5):3134–3144. doi: 10.1021/acs.jctc.0c01220

Figure 4:

Figure 4:

MOFF differentiates “ordered” and “disordered” amino acids with distinct contact energy patterns. (A) Hierarchical clustering of MOFF contact energy between amino acid pairs (ϵIJ in Eq. S16). (B) Comparison of the amino acid frequency by cluster in the ordered (blue) and disordered (orange) portions of our training set. (C) Spatial distribution of amino acid clusters in example structures of an ordered (3mzq, left) disordered protein (NSP, right). Amino acids are shown in the same coloring scheme for clusters as in part A.