Table 1. Sub-pocket-wise global backbone B-factors for holo simulations (Global Cα) and dihedral entropy values Sφ and Sψ.

Sub-pocket average global backbone B-factors, Sφ and Sψ show S1 and S2 sub-pockets as the most rigid sub-pockets. Sub-pockets S3-S6 show varying flexibilities.

	S6	S5	S4	S3	S2	S1
Global Cα [Å2]	44.6	56.5	47.7	50.8	24.8	15.6
Sφ [J/(mol*K)]	34.6	35.9	35.6	36.6	32.5	33.3
Sψ [J/(mol*K)]	32.3	34.2	34.1	35.8	33.5	33.0