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RMSDs for the 25 residues that form the Phe 43 cavity of GPO3_NBD and are within 4.5 Å of NBD-556 as predicted by docking. A) Residues are: H105, W112, V255, S256, T257, D368, E370, I371, S375 B) Residues are: F376, N377, F382, Y384, I424, N425, M426, W427, Q428, E429 C) Residues are: V430, G431, G472, G473, D474, M475 D) Residues surrounding NBD-556 in the Phe 43 cavity vestibule that exhibit larger fluctuations during simulation.
