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Table 1 The topologies of the secondary structures with lower contact energy than that of the native topology: Stage 1, with the assumption of knowing the backbone Cα atom positions.

From: Reduction of the secondary structure topological space through direct estimation of the contact energy formed by the secondary structures

PDB

NAA

PctN

N α

Nb

Nm

Neff

Pcteff

1BW6

56

58.93%

4

0

384

9

2.34%

1DV5

80

46.25%

3

0

48

2

4.17%

1HDJ

77

48.05%

4

0

384

1

0.26%

1K6U

58

44.83%

2

2

64

13

20.31%

1RZL

91

56.04%

4

0

384

4

1.04%

1YRI

35

71.43%

3

0

48

5

10.42%

1FK5

93

53.76%

4

0

384

3

0.78%

1G6X

58

44.83%

2

2

64

4

6.25%

1I2T

61

88.52%

4

0

384

2

0.52%

1WPA

107

85.98%

3

0

48

4

8.33%

2NLS

36

47.22%

1

3

96

27

28.12%

1B0X

72

61.11%

5

0

3840

167

4.35%

1KDX

81

66.67%

5

0

3840

6

0.16%

1NFO

131

83.97%

5

0

3840

2

0.05%

1NKL

78

65.38%

5

0

3840

2

0.05%

1UNK

87

55.17%

5

0

3840

7

0.18%

1A0B

117

78.63%

6

0

46080

9

0.02%

1EIJ

72

68.06%

4

2

3072

27

0.88%

1F1F

88

64.77%

6

0

46080

39

0.08%

1FIO

190

88.95%

6

0

46080

2

0.00%

1ZVA

75

88.00%

2

0

8

0

0.00%

1TQG

105

86.67%

4

0

384

0

0.00%

2CC6

64

71.88%

1

3

96

1

1.04%

2END

137

42.34%

3

0

48

5

10.42%

2G7O

68

80.88%

4

0

384

5

1.30%

1NKD

59

86.44%

2

0

8

0

0.00%

2MHR

118

60.17%

5

0

3840

13

0.34%

1NGR

85

56.47%

6

0

46080

102

0.22%

1USM

77

61.04%

2

4

3072

28

0.91%

2OVG

58

67.24%

3

3

2304

19

0.82%

  1. NAA: number of amino acids
  2. PctN: the percentage of amino acids in the secondary structures (helices and strands);
  3. N α : the number of alpha helix; Nb: gthe number of beta strands;
  4. Nm: the gnumber of secondary structure mutations, the cross mutation between a helix and a strand is ignored;
  5. Neff: the gnumber of the mutated topologies with lower effective contact energy than that of the native;
  6. Pcteff: the percentage of the mutated topologies with lower effective contact energy than that of the native by multi-well function;