Table 2. Configurational entropy of backbone atoms (N, C and Ca) for the KD-AID and mutants.

Protein	Cleft (27–175)	Activ. Loop (176–206)	Remain KD (210–297)	KD (27–297)	AID (298–325)	All (27–325)
KD-AID	20.71 (0.21)	29.07 (0.21)	21.13 (0.17)	21.07 (0.09)	23.27 (0.17)	20.97 (0.09)
Mutant 1 open	19.30 (0.08)	26.87 (0.84)	21.53 (0.09)	20.23 (0.12)	22.37 (0.34)	20.17 (0.05)
Mutant 2 open	20.07 (0.17)	25.63 (0.40)	21.33 (0.05)	20.4 (0.08)	23.30 (0.65)	20.40 (0.08)
Mutant 3 open	19.93 (0.12)	24.20 (0.36)	21.53 (0.31)	20.33 (0.17)	21.60 (0.14)	20.13 (0.17)
Mutant 2 closed	20.23 (0.25)	28.10 (0.78)	21.40 (0.22)	20.70 (0.22)	22.43 (0.33)	20.50 (0.22)
Mutant 3 closed	20.03 (0.19)	27.27 (0.94)	21.27 (0.21)	20.33 (0.46)	21.30 (0.16)	19.97 (0.56)

The calculation is based on trajectories of 700 ns each and is in units of kJ/mole/K per atom.