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Table 6 Window score based on residue surface areas

From: Can molecular dynamics simulations help in discriminating correct from erroneous protein 3D models?

 

Sequence

 

E57

F58

E59

I60

Y61

Y62

I63

L64

L65

G66

E67

t = 0

Win. score

-2.61

-2.38

-2.15

-2.48

-2.36

-2.84

-2.74

-2.53

-2.45

-2.57

-2.50

 
 

Ind. score

-1.88

-3.06

-3.23

-1.36

-2.81

-4.72

-0.97

-2.34

-4.19

-0.69

-5.99

 

t = 280

Win. score

-1.23

-1.18

-1.18

-1.26

-1.21

-1.28

-1.25

-1.21

-1.37

-1.44

-1.33

 
 

Ind. score

-0.95

-1.61

-0.67

-1.03

-1.38

-0.09

-0.93

-2.76

-2.52

-0.69

-1.37

 

Query

Win. score

-1.47

-1.34

-1.36

-1.48

-1.48

-1.50

-1.46

-1.50

-1.00

-0.99

-1.20

 
 

Ind. score

-1.09

-1.10

-5.99

-0.82

-0.18

-1.18

-0.58

-1.07

-2.92

-0.69

-0.87

 
  1. Residue window centred at Tyr62. Ind score is the individual score for the residue; Win. score is the window score, i.e., the mean of the individual scores in a window of 11 residues centred at the residue of interest. The first 2 lines, labelled t = 0, correspond to the minimised initial conformation at t = 0 ps; the next 2 lines, labelled t = 280, correspond to the minimised conformation along the MD trajectory at 400 K that has the smallest value for the Tyr 62 window score (t = 280 ps snapshot); the last two lines, labelled query, correspond to the score values of the residues in their native structure for comparison purpose. Residues in bold are shown in Fig. 8