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. 2018 Apr 24;3(4):4475–4485. doi: 10.1021/acsomega.8b00175

Figure 10.

Figure 10

High-layer region used in the MFMO method. The high-layer region used in the MFMO method contains the ligand (purple ball and stick model) and the following amino acid residues (residue numbers: 1030–1036, 1039, 1044, 1047–1052, 1054, 1058–1065, 1068–1072, 1074–1076, and 1138–1140; blue space-filled representation). In addition, the ligand and the amino acid residues (residue numbers: 978–980, 1029–1039, 1044–1078, 1095–1101, 1125–1127, 1136–1141, and 1155), shown by the blue and orange space-filled representation, are allowed to move during the MM energy minimization.