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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.