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Table 4 Configuration entropy changes

From: Mechanism of PhosphoThreonine/Serine Recognition and Specificity for Modular Domains from All-atom Molecular Dynamics

domain mutated site mutation TΔSphi TΔSpsi TΔSomega TΔSsidechain TΔStotal
Rad53-FHA1 1 pTpS 0.18 0.29 0.03 1.39 1.91
Rad53-FHA1 1 pTpS 0.37 0.37 0.14 1.26 2.16
Dun1-FHA 1 pTpS -0.25 -0.08 0.00 0.72 0.45
Ki67-FHA 1 pTpS 0.25 0.32 0.14 1.50 2.23
Dun1-FHA 2 pTpS 0.10 -0.01 0.00 1.03 1.12
Ki67-FHA 2 pSpT -0.04 -0.06 0.01 -0.47 -0.57
BRCT 1 pSpT -0.08 0.01 0.00 0.35 0.28
WW 1 pSpT -0.15 -0.01 -0.12 -0.71 -1.01
  1. Configuration entropy changes (kcal/mol) for phi, psi, omega and sidechain dihedrals of phosphoresidue in the wild-type and mutants.