Secondary structure calculation program - copyright by David Keith Smith, 1989
1qlaB.pdb
1QLA OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 239
A A K K hydrogen bonding Ooi's
strk chain/ l amino u & S structure bridge dihedral angles donor acceptor donor acceptor N N
num seq.no t acids t S + patterns partners phi psi omega alpha kappa tco to/energy fr/energy to/energy fr/energy 8 14
1 B 1 MET M 0 0 999.9 112.2 -178.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 7 25
2 B 2 GLY G + 0 0 87.0 -18.5 179.8 119.4 999.9 79.8 30 -2.4 0 0.0 0 0.0 0 0.0 6 19
3 B 3 ARG R S e S- 0 0 -80.7 150.1 -179.8 -108.8 72.2 120.0 0 0.0 30 -2.5 0 0.0 5 -0.5 6 26
4 B 4 MET M E E AA - 29 0 -83.5 122.8 178.7 -157.8 30.5 132.6 0 0.0 0 0.0 0 0.0 0 0.0 9 26
5 B 5 LEU L E E AA - 28 0 -99.4 142.4 178.1 -144.1 7.9 141.4 28 -3.2 28 -2.2 3 -0.5 7 -0.7 11 40
6 B 6 THR T E E AAb - 27 88 -107.8 111.2 -179.9 -165.3 15.7 158.0 87 -2.7 89 -2.6 0 0.0 8 -0.6 11 39
7 B 7 ILE I E E AAb - 26 89 -100.4 119.3 179.2 -168.6 2.3 150.9 26 -2.7 26 -2.1 5 -0.7 9 -0.6 12 53
8 B 8 ARG R E E AAb - 25 90 -109.8 120.2 -177.3 -169.9 10.7 159.6 89 -2.9 91 -3.3 6 -0.6 0 0.0 12 41
9 B 9 VAL V E E AAb - 24 91 -118.8 139.4 177.9 -125.9 23.3 155.0 24 -3.1 24 -2.1 7 -0.6 0 0.0 11 49
10 B 10 PHE F E E AA - 23 0 -74.9 133.6 178.9 -172.8 32.9 125.9 91 -2.1 0 0.0 0 0.0 0 0.0 13 43
11 B 11 LYS K E E AA + 22 0 -135.8 132.1 -179.3 140.0 18.4 175.0 22 -2.6 22 -2.0 0 0.0 0 0.0 12 43
12 B 12 TYR Y - 0 0 -170.1 129.3 179.3 -158.5 30.0 147.6 0 0.0 102 -2.0 0 0.0 0 0.0 10 34
13 B 13 ASP D t > T - 0 0 -115.4 90.3 -179.8 -174.1 6.4 144.1 0 0.0 16 -2.3 0 0.0 0 0.0 11 30
14 B 14 PRO P T T 3 TS+ 0 0 -55.7 -21.4 -179.9 59.3 84.7 42.6 0 0.0 0 0.0 0 0.0 0 0.0 9 26
15 B 15 GLN Q T T 3 TS+ 0 0 -83.3 -12.1 179.2 77.9 93.0 51.6 0 0.0 17 -0.5 0 0.0 0 0.0 4 19
16 B 16 SER S S t X TS- 0 0 -101.0 125.0 -179.0 -151.3 70.4 150.7 13 -2.3 19 -1.2 0 0.0 0 0.0 6 18
17 B 17 ALA A T T 3 TS+ 0 0 -63.6 -30.5 -179.0 48.9 95.9 37.0 15 -0.5 0 0.0 0 0.0 0 0.0 5 11
18 B 18 VAL V T T 3 TS+ 0 0 -91.7 2.1 -179.8 110.0 86.4 65.7 0 0.0 0 0.0 0 0.0 0 0.0 4 12
19 B 19 SER S t < T - 0 0 -81.9 141.0 179.2 -171.2 45.6 125.2 16 -1.2 0 0.0 0 0.0 0 0.0 8 21
20 B 20 LYS K - 0 0 -129.6 139.9 -179.9 -102.4 32.6 169.5 0 0.0 0 0.0 0 0.0 0 0.0 6 19
21 B 21 PRO P + 0 0 -65.0 130.2 -180.0 138.7 61.2 115.8 0 0.0 0 0.0 0 0.0 0 0.0 8 28
22 B 22 HIS H E E AA - 11 0 -160.8 170.3 178.4 -105.9 48.8 165.8 11 -2.0 11 -2.6 0 0.0 0 0.0 7 26
23 B 23 PHE F E E AA - 10 0 -106.6 145.9 176.9 -161.4 24.3 146.1 0 0.0 0 0.0 0 0.0 0 0.0 8 32
24 B 24 GLN Q E E AA - 9 0 -125.7 140.0 -179.3 -145.3 10.4 168.5 9 -2.1 9 -3.1 0 0.0 0 0.0 8 36
25 B 25 GLU E E E AA - 8 0 -108.9 145.6 178.4 -173.7 13.3 146.9 0 0.0 0 0.0 0 0.0 0 0.0 8 34
26 B 26 TYR Y E E AA - 7 0 -133.3 150.8 179.5 -135.7 19.8 163.6 7 -2.1 7 -2.7 0 0.0 28 -0.6 8 38
27 B 27 LYS K E E AA + 6 0 -110.5 117.3 -178.9 176.5 28.7 160.0 0 0.0 0 0.0 0 0.0 0 0.0 8 35
28 B 28 ILE I E E AA - 5 0 -126.3 132.7 178.9 -131.2 28.8 167.8 5 -2.2 5 -3.2 26 -0.6 30 -0.6 9 42
29 B 29 GLU E E E AA - 4 0 -81.6 121.7 -179.6 -123.5 33.7 134.3 0 0.0 0 0.0 0 0.0 0 0.0 9 34
30 B 30 GLU E e - 0 0 -65.6 146.5 178.9 -166.2 28.0 107.8 3 -2.5 2 -2.4 28 -0.6 0 0.0 11 35
31 B 31 ALA A t > T - 0 0 -127.2 166.4 180.0 -73.1 36.4 145.5 0 0.0 34 -1.3 0 0.0 0 0.0 7 28
32 B 32 PRO P T T 3 TS+ 0 0 -64.4 135.5 179.7 3.9 116.7 113.5 0 0.0 0 0.0 0 0.0 0 0.0 5 24
33 B 33 SER S T T 3 TS+ 0 0 60.9 32.9 -179.4 173.2 90.2 35.4 0 0.0 0 0.0 0 0.0 0 0.0 7 26
34 B 34 MET M t < T - 0 0 -78.5 130.5 180.0 -169.6 10.1 125.0 31 -1.3 81 -2.3 0 0.0 0 0.0 11 37
35 B 35 THR T B h > A T - 80 0 -112.0 167.5 178.8 -108.6 39.1 132.7 0 0.0 39 -2.3 0 0.0 0 0.0 12 44
36 B 36 ILE I H H > TS+ 0 0 -65.6 -27.3 178.3 62.6 120.8 34.5 79 -1.6 40 -3.0 76 -1.1 0 0.0 12 61
37 B 37 PHE F H H > TS+ 0 0 -58.8 -51.9 179.9 42.3 106.8 15.0 0 0.0 41 -1.9 0 0.0 0 0.0 11 51
38 B 38 ILE I H H > TS+ 0 0 -61.8 -42.1 179.7 52.3 114.4 25.9 0 0.0 42 -1.8 0 0.0 0 0.0 9 44
39 B 39 VAL V H H X TS+ 0 0 -60.9 -49.7 -179.3 46.8 109.8 20.7 35 -2.3 43 -2.1 0 0.0 0 0.0 10 58
40 B 40 LEU L H H X TS+ 0 0 -63.7 -36.9 179.1 49.1 112.8 30.9 36 -3.0 44 -2.1 0 0.0 0 0.0 8 58
41 B 41 ASN N H H X TS+ 0 0 -72.6 -29.3 178.0 54.5 108.3 34.0 37 -1.9 45 -2.4 0 0.0 0 0.0 8 39
42 B 42 MET M H H X >TS+ 0 0 -66.4 -44.7 179.6 46.7 110.4 21.6 38 -1.8 46 -1.9 0 0.0 47 -0.5 9 34
43 B 43 ILE I H H X >TS+ 0 0 -62.7 -43.4 -179.3 49.8 113.0 24.7 39 -2.1 48 -3.9 0 0.0 47 -1.9 11 39
44 B 44 ARG R H H < 5TS+ 0 0 -61.6 -53.4 -178.3 39.0 116.0 18.4 40 -2.1 0 0.0 0 0.0 0 0.0 11 30
45 B 45 GLU E H H < 5TS+ 0 0 -72.4 -25.4 -177.8 16.5 134.4 41.0 41 -2.4 0 0.0 0 0.0 0 0.0 8 18
46 B 46 THR T H H < 5TS+ 0 0 -123.5 -22.9 -178.6 24.6 131.4 47.0 42 -1.9 0 0.0 0 0.0 0 0.0 7 17
47 B 47 TYR Y T h < T + 0 0 78.1 14.3 -178.7 123.1 65.3 52.4 0 0.0 66 -0.5 0 0.0 0 0.0 11 51
64 B 64 SER S T T 3 T + 0 0 -75.3 -36.6 -174.6 57.1 61.9 33.1 0 0.0 0 0.0 0 0.0 0 0.0 10 50
65 B 65 CYS C T e 3 T + 0 0 -93.4 31.8 179.1 146.8 65.5 93.7 0 0.0 76 -2.1 0 0.0 0 0.0 12 61
66 B 66 GLY G E E AC < T + 75 0 -69.9 136.6 178.0 142.7 18.5 118.3 63 -0.5 94 -0.5 0 0.0 0 0.0 14 66
67 B 67 MET M E E ACD - 74 93 -162.5 165.9 178.8 -87.8 56.1 166.7 74 -2.0 74 -3.0 0 0.0 69 -0.6 15 68
68 B 68 MET M E E ACD - 73 92 -85.1 120.1 179.9 -173.5 40.3 139.8 92 -2.9 92 -2.4 0 0.0 70 -0.6 13 61
69 B 69 ILE I E E ACD> TS- 72 91 -118.3 107.0 -177.9 -26.1 74.4 160.9 72 -2.3 72 -1.4 67 -0.6 0 0.0 12 52
70 B 70 ASN N T e 3 TS- 0 0 54.1 44.0 177.9 -44.3 130.8 25.8 90 -2.7 0 0.0 68 -0.6 0 0.0 7 40
71 B 71 GLY G T T 3 TS+ 0 0 89.7 -10.1 -179.1 96.6 120.4 73.1 0 0.0 0 0.0 0 0.0 0 0.0 6 35
72 B 72 ARG R E E AC < TS- 69 0 -118.6 128.1 179.4 -122.6 74.4 161.5 69 -1.4 69 -2.3 0 0.0 0 0.0 9 43
73 B 73 PRO P E E AC + 68 0 -66.9 123.5 -178.6 155.5 51.7 120.8 0 0.0 0 0.0 0 0.0 0 0.0 14 53
74 B 74 SER S E E AC - 67 0 -144.0 168.4 177.1 -92.5 52.1 157.0 67 -3.0 67 -2.0 0 0.0 76 -0.8 12 61
75 B 75 LEU L E E AC > T - 66 0 -85.5 112.7 -179.0 -154.2 32.4 140.4 0 0.0 78 -1.4 0 0.0 0 0.0 14 62
76 B 76 ALA A G e > TS+ 0 0 -56.7 -36.9 -178.9 58.2 90.4 34.0 65 -2.1 79 -1.3 74 -0.8 36 -1.1 12 60
77 B 77 CYS C G G 3 TS+ 0 0 -69.8 -16.4 -179.4 44.6 110.3 46.8 0 0.0 0 0.0 0 0.0 0 0.0 13 43
78 B 78 ARG R G G < TS+ 0 0 -110.4 12.6 179.9 100.3 91.7 77.4 75 -1.4 80 -0.6 0 0.0 0 0.0 11 44
79 B 79 THR T g < T - 0 0 -105.8 121.7 -179.4 -152.1 59.3 153.2 76 -1.3 36 -1.6 0 0.0 0 0.0 9 51
80 B 80 LEU L B B A > T - 35 0 -93.1 136.6 179.8 -143.4 14.3 137.4 78 -0.6 83 -1.2 0 0.0 0 0.0 9 43
81 B 81 THR T G G > TS+ 0 0 -65.7 -26.8 -179.7 75.5 96.2 37.6 34 -2.3 84 -2.0 0 0.0 0 0.0 11 45
82 B 82 LYS K G G 3 TS+ 0 0 -55.4 -28.7 -178.6 66.3 83.7 40.2 0 0.0 0 0.0 0 0.0 0 0.0 8 34
83 B 83 ASP D G G < TS+ 0 0 -77.7 0.5 179.4 82.6 82.4 64.4 80 -1.2 85 -0.8 0 0.0 0 0.0 5 33
84 B 84 PHE F g X T - 0 0 -111.8 96.4 -178.6 -169.6 59.9 146.3 81 -2.0 87 -1.0 0 0.0 0 0.0 8 37
85 B 85 GLU E T T 3 TS+ 0 0 -46.1 -57.8 -178.9 50.4 83.8 27.4 83 -0.8 0 0.0 0 0.0 0 0.0 6 22
86 B 86 ASP D T T 3 TS- 0 0 -58.5 -25.3 -179.5 -130.5 102.1 42.7 0 0.0 0 0.0 0 0.0 0 0.0 4 24
87 B 87 GLY G e < T + 0 0 83.8 7.8 179.4 122.1 69.5 54.6 84 -1.0 6 -2.7 0 0.0 89 -0.6 9 34
88 B 88 VAL V E E Ab - 6 0 -108.9 119.0 -178.1 -177.3 38.7 158.2 0 0.0 0 0.0 0 0.0 0 0.0 10 37
89 B 89 ILE I E E Ab - 7 0 -122.8 121.7 179.8 -163.1 9.1 164.7 6 -2.6 8 -2.9 87 -0.6 91 -0.5 11 48
90 B 90 THR T E E Ab - 8 0 -106.9 123.3 -178.7 -161.6 7.2 153.7 0 0.0 70 -2.7 0 0.0 0 0.0 11 46
91 B 91 LEU L E E AbD + 9 69 -110.1 126.8 178.4 170.3 13.5 153.9 8 -3.3 10 -2.1 89 -0.5 0 0.0 13 58
92 B 92 LEU L E E A D - 0 68 -127.6 153.1 179.4 -104.8 37.7 156.9 68 -2.4 68 -2.9 0 0.0 0 0.0 11 52
93 B 93 PRO P E E A D - 0 67 -72.9 158.7 179.1 -83.5 53.8 113.0 0 0.0 0 0.0 0 0.0 0 0.0 13 58
94 B 94 LEU L e > T - 0 0 -63.1 131.4 179.1 -134.8 47.9 114.7 66 -0.5 97 -0.6 0 0.0 0 0.0 14 58
95 B 95 PRO P T T 3 TS+ 0 0 -79.4 173.0 178.8 46.1 83.3 108.3 0 0.0 0 0.0 0 0.0 0 0.0 6 49
96 B 96 ALA A T T 3 TS+ 0 0 72.4 7.2 177.4 90.5 97.5 56.3 0 0.0 0 0.0 0 0.0 0 0.0 9 46
97 B 97 PHE F S t < TS- 0 0 -129.3 156.8 179.4 -90.3 91.1 157.6 94 -0.6 0 0.0 0 0.0 0 0.0 10 51
98 B 98 LYS K E E BE - 106 0 -67.8 126.9 -179.9 -128.8 45.9 120.7 106 -0.6 106 -2.9 0 0.0 0 0.0 7 37
99 B 99 LEU L E E BE + 105 0 -80.5 134.8 177.6 177.6 28.6 126.5 0 0.0 0 0.0 0 0.0 0 0.0 11 39
100 B 100 ILE I E E B* - 0 0 -96.9 -59.7 177.3 -39.2 66.8 31.7 104 -3.0 0 0.0 0 0.0 0 0.0 10 37
101 B 101 LYS K E E BE > TS- 104 0 -170.5 136.0 179.6 -35.7 96.8 149.2 104 -1.7 104 -3.0 0 0.0 0 0.0 12 39
102 B 102 ASP D T T 3 TS- 0 0 51.2 -108.9 -178.9 -6.6 131.1 105.5 12 -2.0 0 0.0 0 0.0 0 0.0 15 48
103 B 103 LEU L T T 3 TS+ 0 0 -97.2 3.9 -178.6 100.4 113.8 67.2 52 -1.8 105 -0.5 0 0.0 0 0.0 17 64
104 B 104 SER S E E BE < T + 101 0 -97.6 122.8 179.5 166.5 45.1 144.1 101 -3.0 100 -3.0 0 0.0 101 -1.7 11 53
105 B 105 VAL V E E BE - 99 0 -127.7 165.4 -179.9 -106.5 42.4 147.6 103 -0.5 107 -1.1 0 0.0 0 0.0 11 47
106 B 106 ASP D E E BE + 98 0 -97.0 90.4 178.5 143.6 54.5 137.3 98 -2.9 98 -0.6 0 0.0 0 0.0 10 39
107 B 107 THR T h > T + 0 0 -89.7 -39.6 -178.0 65.1 64.6 34.0 105 -1.1 111 -2.7 0 0.0 0 0.0 11 51
108 B 108 GLY G H H > TS+ 0 0 -51.6 -48.8 -178.6 43.1 103.3 28.0 0 0.0 112 -2.1 0 0.0 0 0.0 7 39
109 B 109 ASN N H H > TS+ 0 0 -73.3 -27.5 177.0 53.8 111.9 35.9 0 0.0 113 -1.8 0 0.0 0 0.0 7 28
110 B 110 TRP W H H > TS+ 0 0 -69.1 -43.9 179.8 48.2 110.8 21.3 0 0.0 114 -2.3 0 0.0 0 0.0 9 44
111 B 111 PHE F H H X TS+ 0 0 -63.6 -38.1 178.9 52.4 108.5 27.9 107 -2.7 115 -3.2 0 0.0 0 0.0 9 46
112 B 112 ASN N H H X TS+ 0 0 -63.9 -38.9 178.6 48.5 111.0 25.4 108 -2.1 116 -1.9 0 0.0 0 0.0 8 29
113 B 113 GLY G H H X TS+ 0 0 -65.7 -37.7 179.2 49.3 111.9 27.9 109 -1.8 117 -2.3 0 0.0 0 0.0 8 30
114 B 114 MET M H H X TS+ 0 0 -66.0 -46.3 179.6 52.3 108.9 21.0 110 -2.3 118 -2.1 0 0.0 0 0.0 10 42
115 B 115 SER S H H < >TS+ 0 0 -58.6 -38.1 179.1 46.0 112.2 29.8 111 -3.2 120 -3.2 0 0.0 0 0.0 10 41
116 B 116 GLN Q H H < >5TS+ 0 0 -70.4 -42.0 -179.5 57.0 108.5 23.2 112 -1.9 119 -1.3 0 0.0 0 0.0 8 29
117 B 117 ARG R H H < 35TS+ 0 0 -57.3 -42.6 179.4 34.3 115.8 30.1 113 -2.3 0 0.0 0 0.0 0 0.0 8 36
118 B 118 VAL V T h < 35TS- 0 0 -97.3 12.2 -179.2 -118.5 112.4 73.0 114 -2.1 0 0.0 0 0.0 0 0.0 11 45
119 B 119 GLU E T T <5T - 0 0 47.5 65.1 -178.7 -156.2 31.3 14.3 116 -1.3 121 -2.3 0 0.0 0 0.0 6 37
120 B 120 SER S t T - 0 0 -65.0 120.2 -178.9 -154.2 24.7 118.5 0 0.0 132 -1.2 0 0.0 0 0.0 5 13
130 B 130 ILE I T T 3 TS+ 0 0 -77.1 -0.4 178.9 63.5 89.4 62.8 0 0.0 0 0.0 0 0.0 0 0.0 6 10
131 B 131 SER S T T 3 TS+ 0 0 -99.3 -2.5 -179.2 66.1 99.2 62.9 0 0.0 0 0.0 0 0.0 0 0.0 4 8
132 B 132 LYS K S t < TS- 0 0 -114.7 172.3 179.8 -65.1 100.8 129.2 129 -1.2 0 0.0 0 0.0 0 0.0 5 9
133 B 133 LEU L - 0 0 -54.8 142.5 179.6 -109.8 58.4 101.8 0 0.0 0 0.0 0 0.0 0 0.0 5 10
134 B 134 GLU E - 0 0 -72.0 155.1 177.5 -91.9 39.1 110.4 0 0.0 0 0.0 0 0.0 0 0.0 6 16
135 B 135 GLU E - 0 0 -65.9 139.1 -179.8 -110.9 50.5 118.7 0 0.0 0 0.0 0 0.0 0 0.0 4 20
136 B 136 ARG R - 0 0 -74.0 148.0 -179.9 -171.5 35.7 115.7 0 0.0 0 0.0 0 0.0 0 0.0 4 17
137 B 137 ILE I - 0 0 -141.5 135.3 179.6 -107.5 30.5 176.1 0 0.0 0 0.0 0 0.0 0 0.0 6 18
138 B 138 GLU E h > > T - 0 0 -62.5 134.9 -179.8 -129.7 28.0 113.8 0 0.0 142 -2.1 0 0.0 141 -0.6 6 16
139 B 139 PRO P H H > 3 TS+ 0 0 -56.3 -32.8 179.4 57.1 107.6 35.0 0 0.0 143 -2.0 0 0.0 0 0.0 6 17
140 B 140 GLU E H H > 3 TS+ 0 0 -65.0 -39.8 -179.7 47.8 108.2 26.6 0 0.0 144 -2.2 0 0.0 0 0.0 6 15
141 B 141 VAL V H H > < TS+ 0 0 -67.3 -45.3 179.3 50.5 109.7 23.7 138 -0.6 145 -2.3 0 0.0 0 0.0 9 23
142 B 142 ALA A H H X TS+ 0 0 -60.0 -37.5 -179.9 52.5 111.3 27.0 138 -2.1 146 -2.0 0 0.0 0 0.0 9 25
143 B 143 GLN Q H H X TS+ 0 0 -66.1 -46.0 -179.5 45.4 109.4 23.1 139 -2.0 147 -1.9 0 0.0 0 0.0 8 23
144 B 144 GLU E H H X TS+ 0 0 -69.9 -31.7 177.8 52.0 111.8 30.2 140 -2.2 148 -1.1 0 0.0 0 0.0 8 31
145 B 145 VAL V H H X TS+ 0 0 -66.8 -40.2 179.6 53.0 108.6 23.1 141 -2.3 149 -1.6 0 0.0 0 0.0 12 33
146 B 146 PHE F H H X TS+ 0 0 -59.5 -42.5 -179.9 60.7 100.8 27.1 142 -2.0 150 -0.8 0 0.0 0 0.0 8 31
147 B 147 GLU E H H < TS+ 0 0 -54.4 -39.6 -179.8 37.4 112.2 30.5 143 -1.9 0 0.0 0 0.0 0 0.0 8 34
148 B 148 LEU L H H < > TS+ 0 0 -85.7 -22.1 -179.8 62.3 110.0 44.0 144 -1.1 151 -0.9 0 0.0 0 0.0 13 43
149 B 149 ASP D H H < 3 TS+ 0 0 -78.6 -8.0 -179.4 84.6 82.2 55.7 145 -1.6 0 0.0 0 0.0 0 0.0 8 44
150 B 150 ARG R T h < 3 T + 0 0 -72.8 -6.7 179.5 125.8 57.3 57.5 146 -0.8 0 0.0 0 0.0 0 0.0 8 38
151 B 151 CYS C t < T - 0 0 -54.2 132.8 -179.2 -165.0 44.3 108.2 148 -0.9 0 0.0 0 0.0 0 0.0 9 50
152 B 152 ILE I - 0 0 -107.7 14.4 179.4 -121.1 34.2 79.1 0 0.0 0 0.0 0 0.0 0 0.0 8 50
153 B 153 GLU E + 0 0 46.2 49.3 179.9 150.9 58.9 28.5 0 0.0 0 0.0 0 0.0 0 0.0 10 63
154 B 154 CYS C - 0 0 -79.9 -22.0 -179.8 -132.9 51.8 46.9 0 0.0 0 0.0 0 0.0 0 0.0 12 66
155 B 155 GLY G h > > T + 0 0 84.2 -2.3 -178.6 123.8 69.0 65.8 0 0.0 159 -2.3 0 0.0 158 -1.0 11 73
156 B 156 CYS C H H > 3 TS+ 0 0 -60.3 -38.9 180.0 49.0 74.4 29.2 0 0.0 160 -1.4 0 0.0 0 0.0 15 67
157 B 157 CYS C H H 4 3 TS+ 0 0 -75.1 -14.5 179.9 52.0 111.0 51.2 0 0.0 0 0.0 0 0.0 0 0.0 15 64
158 B 158 ILE I H H 4 X TS+ 0 0 -84.6 -47.7 179.5 41.4 113.3 26.1 155 -1.0 161 -0.7 0 0.0 0 0.0 12 73
159 B 159 ALA A H H < 3 TS+ 0 0 -70.5 -22.7 -179.6 57.7 112.1 45.1 155 -2.3 0 0.0 0 0.0 0 0.0 14 62
160 B 160 ALA A T h < 3 TS+ 0 0 -80.2 -18.7 -176.4 95.2 87.3 47.4 156 -1.4 162 -0.7 0 0.0 0 0.0 11 51
161 B 161 CYS C h > < T - 0 0 -83.7 107.0 179.0 -166.4 55.8 131.7 158 -0.7 165 -2.0 0 0.0 0 0.0 13 50
162 B 162 GLY G H H > TS+ 0 0 -57.8 -34.3 180.0 56.8 91.2 32.9 160 -0.7 166 -1.7 0 0.0 0 0.0 8 38
163 B 163 THR T H H > TS+ 0 0 -62.3 -48.5 -180.0 47.3 107.1 20.7 0 0.0 167 -3.1 0 0.0 0 0.0 10 37
164 B 164 LYS K H H 4 TS+ 0 0 -62.2 -37.3 179.0 55.2 108.6 29.9 0 0.0 0 0.0 0 0.0 0 0.0 14 44
165 B 165 ILE I H H < TS+ 0 0 -65.1 -35.9 179.6 37.8 116.1 29.7 161 -2.0 0 0.0 0 0.0 0 0.0 10 36
166 B 166 MET M H H < TS+ 0 0 -81.3 -40.0 -177.8 35.1 126.5 28.6 162 -1.7 168 -0.6 0 0.0 0 0.0 6 23
167 B 167 ARG R h < > T - 0 0 -122.0 97.7 -176.3 -169.3 67.2 151.2 163 -3.1 170 -1.7 0 0.0 0 0.0 7 28
168 B 168 GLU E T T 3 TS+ 0 0 -61.9 -20.5 -179.9 64.2 80.3 50.9 166 -0.6 0 0.0 0 0.0 0 0.0 7 35
169 B 169 ASP D T T 3 TS+ 0 0 -82.1 -7.0 179.1 119.4 72.3 57.8 0 0.0 0 0.0 0 0.0 0 0.0 6 39
170 B 170 PHE F t < T - 0 0 -59.9 130.2 -177.8 -136.0 67.4 114.0 167 -1.7 0 0.0 0 0.0 0 0.0 12 46
171 B 171 VAL V h > T - 0 0 -64.4 -21.8 178.1 -139.2 41.4 45.0 203 -2.7 175 -0.6 0 0.0 0 0.0 13 62
172 B 172 GLY G H H > T - 0 0 83.3 160.3 179.9 -72.8 25.1 81.7 0 0.0 176 -1.9 0 0.0 0 0.0 12 68
173 B 173 ALA A H H > TS+ 0 0 -58.1 -41.5 -178.8 55.8 129.9 26.6 0 0.0 177 -2.7 0 0.0 0 0.0 11 71
174 B 174 ALA A H H > TS+ 0 0 -61.7 -34.7 179.8 49.5 107.6 30.9 0 0.0 178 -1.7 0 0.0 0 0.0 12 74
175 B 175 GLY G H H X TS+ 0 0 -72.2 -37.5 179.7 47.9 111.1 29.4 171 -0.6 179 -1.5 0 0.0 0 0.0 11 71
176 B 176 LEU L H H X TS+ 0 0 -69.7 -40.1 178.7 50.3 112.0 25.7 172 -1.9 180 -1.8 0 0.0 0 0.0 14 70
177 B 177 ASN N H H X TS+ 0 0 -64.2 -36.7 -179.3 55.8 106.8 29.3 173 -2.7 181 -2.1 0 0.0 0 0.0 12 65
178 B 178 ARG R H H X TS+ 0 0 -65.0 -37.4 178.8 52.0 105.1 30.8 174 -1.7 182 -1.1 0 0.0 0 0.0 12 61
179 B 179 VAL V H H X > TS+ 0 0 -65.3 -46.2 179.7 47.0 110.4 20.8 175 -1.5 183 -2.3 0 0.0 182 -0.6 11 66
180 B 180 VAL V H H X 3 TS+ 0 0 -62.6 -37.7 -180.0 63.7 103.9 26.7 176 -1.8 184 -2.4 0 0.0 0 0.0 11 62
181 B 181 ARG R H H < 3 TS+ 0 0 -55.7 -35.7 178.5 34.5 112.6 32.5 177 -2.1 0 0.0 0 0.0 0 0.0 11 50
182 B 182 PHE F H H < X TS+ 0 0 -88.2 -31.6 179.1 63.7 110.2 36.5 178 -1.1 185 -1.3 179 -0.6 0 0.0 12 49
183 B 183 MET M H H < 3 TS+ 0 0 -57.4 -41.9 -179.4 41.8 108.7 26.1 179 -2.3 0 0.0 0 0.0 0 0.0 11 48
184 B 184 ILE I T h < 3 TS+ 0 0 -90.1 6.4 178.9 100.7 92.3 69.6 180 -2.4 0 0.0 0 0.0 0 0.0 7 43
185 B 185 ASP D t X T - 0 0 -94.5 119.0 180.0 -151.3 63.9 146.9 182 -1.3 188 -1.5 0 0.0 0 0.0 9 38
186 B 186 PRO P T T 3 TS+ 0 0 -59.5 -23.9 -179.6 65.9 93.1 42.5 0 0.0 0 0.0 0 0.0 0 0.0 6 35
187 B 187 HIS H T T 3 TS+ 0 0 -70.1 -25.7 -178.6 79.9 87.5 39.9 0 0.0 189 -0.5 0 0.0 0 0.0 7 35
188 B 188 ASP D t < T - 0 0 -90.3 124.6 -177.0 -165.4 61.9 138.6 185 -1.5 0 0.0 0 0.0 0 0.0 10 34
189 B 189 GLU E + 0 0 -88.3 -1.1 179.4 124.7 44.5 64.0 123 -3.0 0 0.0 187 -0.5 0 0.0 9 26
190 B 190 ARG R - 0 0 -60.0 146.5 178.8 -145.3 49.2 105.2 0 0.0 0 0.0 0 0.0 0 0.0 9 33
191 B 191 THR T h > T - 0 0 -103.4 178.0 179.4 -94.4 32.3 119.4 0 0.0 195 -1.8 0 0.0 0 0.0 7 33
192 B 192 ASP D H H > TS+ 0 0 -62.8 -30.5 -179.6 57.8 125.2 34.0 0 0.0 196 -1.7 0 0.0 0 0.0 10 35
193 B 193 GLU E H H > TS+ 0 0 -67.8 -39.5 178.5 51.3 103.4 28.0 0 0.0 197 -1.5 0 0.0 0 0.0 9 29
194 B 194 ASP D H H > TS+ 0 0 -62.1 -46.0 -179.9 49.2 110.3 20.1 0 0.0 198 -0.6 0 0.0 0 0.0 8 35
195 B 195 TYR Y H H X > TS+ 0 0 -63.3 -32.4 178.8 59.9 104.1 33.5 191 -1.8 199 -2.4 0 0.0 198 -0.9 12 50
196 B 196 TYR Y H H X 3 TS+ 0 0 -62.6 -37.9 -179.7 57.1 99.2 26.6 192 -1.7 200 -2.6 0 0.0 0 0.0 11 39
197 B 197 GLU E H H < 3 TS+ 0 0 -65.6 -19.0 179.5 44.5 111.8 44.4 193 -1.5 0 0.0 0 0.0 0 0.0 7 34
198 B 198 LEU L H H < < TS+ 0 0 -89.9 -52.0 -177.9 2.3 136.7 24.3 195 -0.9 0 0.0 194 -0.6 0 0.0 9 45
199 B 199 ILE I H H < TS+ 0 0 -125.2 18.4 179.7 113.8 90.3 78.6 195 -2.4 205 -1.9 0 0.0 201 -1.4 12 51
200 B 200 GLY G h < T + 0 0 -87.8 57.2 178.9 73.1 67.2 112.1 196 -2.6 0 0.0 0 0.0 0 0.0 11 39
201 B 201 ASP D S t >>TS- 0 0 -153.4 179.8 -177.8 -81.4 99.6 155.6 199 -1.4 204 -1.8 0 0.0 206 -1.0 9 35
202 B 202 ASP D T T 35TS+ 0 0 -68.6 -10.4 177.3 53.2 126.0 53.1 0 0.0 0 0.0 0 0.0 0 0.0 8 30
203 B 203 ASP D T T 35TS+ 0 0 -98.6 -1.6 -179.0 46.4 116.0 65.8 0 0.0 171 -2.7 0 0.0 0 0.0 10 37
204 B 204 GLY G T g X5TS- 0 0 -110.3 -133.0 -178.4 -29.0 124.6 80.3 201 -1.8 207 -1.6 0 0.0 0 0.0 14 48
205 B 205 VAL V G G >5TS+ 0 0 -59.8 -34.9 -179.8 57.2 131.2 33.6 199 -1.9 208 -1.3 0 0.0 0 0.0 15 57
206 B 206 PHE F G G 3 T + 0 0 62.8 8.1 178.8 125.2 55.6 60.4 0 0.0 216 -1.7 0 0.0 0 0.0 8 39
213 B 213 ALA A H H > TS+ 0 0 -64.6 -26.5 178.8 61.8 70.2 36.6 0 0.0 217 -0.8 0 0.0 0 0.0 9 39
214 B 214 CYS C H H > > TS+ 0 0 -62.9 -44.7 -179.7 46.6 104.2 23.6 0 0.0 218 -1.2 0 0.0 217 -0.6 14 56
215 B 215 HIS H H H 4 3 TS+ 0 0 -65.8 -38.8 -177.9 52.6 111.0 29.4 0 0.0 0 0.0 0 0.0 0 0.0 12 43
216 B 216 ASP D H H < 3 TS+ 0 0 -78.1 -9.1 179.5 36.8 116.2 55.4 212 -1.7 0 0.0 0 0.0 0 0.0 7 33
217 B 217 VAL V H H < < TS+ 0 0 -118.5 -8.0 -179.1 125.0 76.2 59.7 213 -0.8 0 0.0 214 -0.6 0 0.0 13 46
218 B 218 CYS C h < > T - 0 0 -57.8 108.5 -179.8 -155.2 49.0 111.3 214 -1.2 221 -2.4 0 0.0 0 0.0 10 55
219 B 219 PRO P T T 3 TS+ 0 0 -61.8 -9.7 -179.7 52.3 95.7 51.6 0 0.0 0 0.0 0 0.0 0 0.0 7 48
220 B 220 LYS K T T 3 TS- 0 0 -104.7 -1.9 178.8 -131.1 105.6 65.0 0 0.0 0 0.0 0 0.0 0 0.0 7 43
221 B 221 ASN N t < T - 0 0 55.8 38.7 178.5 -179.7 36.6 33.8 218 -2.4 0 0.0 0 0.0 0 0.0 8 38
222 B 222 LEU L - 0 0 -66.6 150.1 -180.0 -110.0 40.4 110.9 0 0.0 224 -2.2 0 0.0 0 0.0 10 44
223 B 223 PRO P h > T + 0 0 -79.4 60.1 -178.7 149.7 61.6 110.1 0 0.0 227 -1.9 0 0.0 0 0.0 8 40
224 B 224 LEU L H H > T + 0 0 -60.8 -44.1 -179.6 58.8 61.1 27.4 222 -2.2 228 -2.7 0 0.0 0 0.0 10 51
225 B 225 GLN Q H H > TS+ 0 0 -52.7 -59.3 -178.5 32.1 114.8 17.6 0 0.0 229 -1.7 0 0.0 0 0.0 8 38
226 B 226 SER S H H > TS+ 0 0 -71.8 -29.7 -179.1 54.9 118.7 34.7 0 0.0 230 -1.9 0 0.0 0 0.0 7 36
227 B 227 LYS K H H X TS+ 0 0 -72.6 -37.2 178.5 46.8 108.4 28.9 223 -1.9 231 -2.0 0 0.0 0 0.0 10 44
228 B 228 ILE I H H X TS+ 0 0 -69.5 -41.7 179.2 49.6 113.1 22.5 224 -2.7 232 -2.4 0 0.0 0 0.0 12 51
229 B 229 ALA A H H X TS+ 0 0 -61.3 -39.6 179.4 54.0 109.1 27.5 225 -1.7 233 -2.3 0 0.0 0 0.0 8 39
230 B 230 TYR Y H H X TS+ 0 0 -59.8 -47.2 179.6 45.6 110.3 22.3 226 -1.9 234 -1.8 0 0.0 0 0.0 8 37
231 B 231 LEU L H H X TS+ 0 0 -65.6 -37.3 -179.7 54.2 110.4 29.9 227 -2.0 235 -2.5 0 0.0 0 0.0 11 49
232 B 232 ARG R H H X TS+ 0 0 -65.6 -39.8 179.4 51.1 106.8 26.2 228 -2.4 236 -1.9 0 0.0 0 0.0 10 43
233 B 233 ARG R H H X TS+ 0 0 -63.5 -42.1 -179.2 44.5 113.8 24.2 229 -2.3 237 -0.8 0 0.0 0 0.0 8 31
234 B 234 LYS K H H < TS+ 0 0 -71.7 -37.6 -179.7 47.6 114.2 28.2 230 -1.8 0 0.0 0 0.0 0 0.0 9 34
235 B 235 MET M H H < > TS+ 0 0 -74.0 -28.3 -179.4 56.6 107.3 36.9 231 -2.5 238 -1.0 0 0.0 0 0.0 12 36
236 B 236 VAL V H H < 3 TS+ 0 0 -74.6 -22.1 -178.8 50.0 107.4 40.9 232 -1.9 0 0.0 0 0.0 0 0.0 6 27
237 B 237 SER S T h < 3 TS+ 0 0 -102.5 17.4 178.7 125.8 78.3 79.3 233 -0.8 0 0.0 0 0.0 0 0.0 6 22
238 B 238 VAL V t < T 0 0 -79.1 129.7 -179.3 999.9 999.9 130.5 235 -1.0 0 0.0 0 0.0 0 0.0 8 23
239 B 239 ASN N 0 0 97.8 999.9 999.9 999.9 999.9 118.8 0 0.0 0 0.0 0 0.0 0 0.0 3 15
1qlaB.pdb
1QLA OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SEEEEEEEE TTSTT EEEEEEEE TT BHHHHHHHHHHHT TT S SSSSS TTEEEETTEEEEGGG BGGG TT EEEEEE TTSEEE Kabs/Sand
chirality +--------+--++-++--+-----+----++--++++++++++++-++-+-+++-+-++-++++----+-+--+++--+++-+-+---+---++--+- chirality
bends S SSSSS SS SSSSSSSSSSSS S S SSSSS SSSS SSS SSS SS SSS bends
turns TTTTTTT TTTTTTTTTTTTTTTTTTTTT TTTT TTTT TTTTTTTTTTTTT TTTT turns
5-turns >>555<< 5-turns
3-turns >33X33< >33< >33< >33< >33< >>3<<>>333< 3-turns
bridge-2 bbbb DDD DDD bridge-2
bridge-1 AAAAAAAA AAAAAAAA A CCCC CCCC A bbbb EE* bridge-1
sheets AAAAAAAA AAAAAAAA AAAA AAAA AAAAAA BBB sheets
4-turns >>>>XXXXX<<<< 4-turns
summary eEEEEEEEE tTTtTTt EEEEEEEEetTTthHHHHHHHHHHHhtTTt S SSSSStTeEEEEeTEEEEeGGgBGGGgTTeEEEEEEeTTtEEE summary
sequence MGRMLTIRVFKYDPQSAVSKPHFQEYKIEEAPSMTIFIVLNMIRETYDPDLNFDFVCRAGICGSCGMMINGRPSLACRTLTKDFEDGVITLLPLPAFKLI sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand ETTEEE HHHHHHHHHHTT S SS TTS HHHHHHHHHHHT HHHHT HHHHH TT HHHHHHHHHHHHT TT HHHHHHHH Kabs/Sand
chirality --++-++++++++++++--+--+-+----++-------++++++++++++--+-++++++-+++++-++---++++++++++++-++-+--+++++++++ chirality
bends SSS SSSSSSSSSSS S SS SSS SSSSSSSSSSS SSSSS SSSSS SS SSSSSSSSSSSS SS SSSSSSSS bends
turns TTTT TTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33< >33< >33X33< >33< >33X33X33< >33< 3-turns
bridge-2 bridge-2
bridge-1 E EEE bridge-1
sheets B BBB sheets
4-turns >>>>XXXX<<<< >>>>XXXXX<<<< >>44<<>>>4<<< >>>>XXXXXX<<<< >>>>XX<<<< 4-turns
summary ETTEEEhHHHHHHHHHHhTtS SS tTTt hHHHHHHHHHHHht hHHHHhhHHHHHhTTthHHHHHHHHHHHHhtTTt hHHHHHHHHh summary
sequence KDLSVDTGNWFNGMSQRVESWIHAQKEHDISKLEERIEPEVAQEVFELDRCIECGCCIAACGTKIMREDFVGAAGLNRVVRFMIDPHDERTDEDYYELIG sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand STTTGGG HHHHH TT HHHHHHHHHHHHHT Kabs/Sand
chirality -++-+++--+-++++++-+---+++++++++++++++ chirality
bends SSSSSSS SSSSS SS SSSSSSSSSSSSS bends
turns TTTTTTTT TTTTTTTTTT TTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33X>3<< >33<>33< >33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >>>4<<< >>>>XXXXXXX<<<< 4-turns
summary tTTgGGGg hHHHHHhTTt hHHHHHHHHHHHHHht summary
sequence DDDGVFGCMTLLACHDVCPKNLPLQSKIAYLRRKMVSVN sequence
210 220 230