Secondary structure calculation program - copyright by David Keith Smith, 1989
1b16A.pdb
1B16 OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 254
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 A 1 MET M 0 0 999.9 129.1 167.1 999.9 999.9 999.9 0 0.0 3 -0.7 0 0.0 0 0.0 6 32
2 A 2 ASP D - 0 0 -97.1 114.7 -170.8 -159.2 999.9 157.0 0 0.0 0 0.0 0 0.0 0 0.0 4 26
3 A 3 LEU L t > T + 0 0 -77.4 -11.7 179.3 123.0 49.9 51.5 1 -0.7 6 -2.4 0 0.0 0 0.0 9 44
4 A 4 THR T T T 3 TS+ 0 0 -53.6 129.2 175.6 0.3 87.3 106.7 0 0.0 0 0.0 0 0.0 0 0.0 8 30
5 A 5 ASN N T T 3 TS+ 0 0 67.9 17.6 179.7 138.8 101.2 54.2 29 -2.8 0 0.0 0 0.0 0 0.0 8 31
6 A 6 LYS K e < T - 0 0 -91.1 158.7 172.8 -128.7 51.5 114.9 3 -2.4 31 -2.0 0 0.0 32 -1.4 11 41
7 A 7 ASN N E E Aa - 32 0 -107.7 124.3 -172.7 -176.5 29.4 164.2 0 0.0 86 -2.5 0 0.0 87 -1.5 14 51
8 A 8 VAL V E E Aab - 33 87 -127.2 132.8 169.1 -158.2 18.6 166.1 32 -2.4 34 -3.0 0 0.0 0 0.0 13 63
9 A 9 ILE I E E Aab - 34 88 -105.1 126.1 -179.2 -169.9 15.0 161.2 87 -2.5 89 -2.6 0 0.0 11 -0.5 12 70
10 A 10 PHE F E E Aab> T - 35 89 -124.4 105.6 172.6 -157.7 8.8 158.8 34 -2.8 36 -2.2 0 0.0 13 -0.8 13 74
11 A 11 VAL V E E Aab3 TS+ 36 90 -78.7 126.0 -179.3 11.4 85.7 137.6 89 -2.9 91 -1.8 9 -0.5 0 0.0 13 67
12 A 12 ALA A T e > TS+ 0 0 71.0 47.3 179.6 152.3 79.9 31.7 36 -3.0 15 -0.7 0 0.0 0 0.0 13 58
13 A 13 ALA A T T < T + 0 0 -78.6 -10.8 -166.5 60.4 61.0 54.1 10 -0.8 0 0.0 0 0.0 0 0.0 14 63
14 A 14 LEU L T T 3 TS+ 0 0 -110.4 6.7 175.8 96.1 80.0 64.8 0 0.0 0 0.0 0 0.0 0 0.0 12 54
15 A 15 GLY G S h > < TS- 0 0 -76.9 -167.9 -176.0 -79.6 95.8 89.8 12 -0.7 19 -2.8 0 0.0 0 0.0 7 51
16 A 16 GLY G H H > TS+ 0 0 -63.0 -59.4 177.7 27.8 131.2 13.4 0 0.0 20 -1.5 0 0.0 0 0.0 10 48
17 A 17 ILE I H H > TS+ 0 0 -67.0 -44.8 179.3 57.8 121.1 23.2 0 0.0 21 -2.5 0 0.0 0 0.0 14 58
18 A 18 GLY G H H > TS+ 0 0 -50.1 -55.2 -167.4 45.7 106.6 28.5 0 0.0 22 -2.9 0 0.0 0 0.0 12 64
19 A 19 LEU L H H X TS+ 0 0 -70.2 -35.5 173.7 48.7 113.0 26.0 15 -2.8 23 -2.7 0 0.0 0 0.0 11 60
20 A 20 ASP D H H X TS+ 0 0 -68.2 -33.4 170.2 47.9 113.9 27.4 16 -1.5 24 -1.5 0 0.0 0 0.0 13 49
21 A 21 THR T H H X TS+ 0 0 -65.3 -43.2 177.9 51.0 111.7 19.0 17 -2.5 25 -2.6 0 0.0 0 0.0 15 65
22 A 22 SER S H H X TS+ 0 0 -61.2 -42.1 174.1 56.0 104.7 28.6 18 -2.9 26 -2.6 0 0.0 0 0.0 12 70
23 A 23 ARG R H H X TS+ 0 0 -55.4 -46.3 178.1 42.4 112.8 23.6 19 -2.7 27 -1.1 0 0.0 0 0.0 11 51
24 A 24 GLU E H H X TS+ 0 0 -68.3 -40.5 179.1 55.4 111.5 26.2 20 -1.5 28 -0.6 0 0.0 0 0.0 11 49
25 A 25 LEU L H H < >>TS+ 0 0 -59.7 -45.7 -175.2 51.2 104.9 24.3 21 -2.6 28 -1.4 0 0.0 30 -0.5 10 65
26 A 26 VAL V H H < >5TS+ 0 0 -70.3 -22.9 171.9 61.9 101.6 31.8 22 -2.6 29 -1.7 0 0.0 0 0.0 13 52
27 A 27 A LYS K H H < 35TS+ 0 0 -66.9 -19.9 177.5 67.4 93.1 43.6 23 -1.1 0 0.0 0 0.0 0 0.0 9 41
28 A 28 ARG R T h < <5TS- 0 0 -84.7 4.7 166.3 -115.8 113.7 67.6 25 -1.4 0 0.0 24 -0.6 0 0.0 8 42
29 A 29 ASN N T T <5T - 0 0 68.8 43.1 166.7 -173.7 41.7 27.4 26 -1.7 5 -2.8 0 0.0 0 0.0 13 34
30 A 30 LEU L t T - 0 0 -126.2 100.5 -174.7 -174.7 7.1 152.8 0 0.0 45 -2.1 0 0.0 0 0.0 7 30
42 A 42 PRO P H H > TS+ 0 0 -68.3 -29.9 177.1 58.4 83.4 35.4 0 0.0 46 -2.6 0 0.0 0 0.0 6 24
43 A 43 THR T H H > TS+ 0 0 -60.2 -49.7 -179.1 44.5 109.1 18.0 0 0.0 47 -2.3 0 0.0 0 0.0 6 25
44 A 44 ALA A H H > TS+ 0 0 -63.3 -41.3 175.6 52.4 111.8 25.9 0 0.0 48 -2.5 0 0.0 0 0.0 9 40
45 A 45 LEU L H H X TS+ 0 0 -61.8 -44.6 171.9 48.6 110.5 23.0 41 -2.1 49 -2.2 0 0.0 0 0.0 9 44
46 A 46 ALA A H H X TS+ 0 0 -58.4 -41.6 179.0 51.8 110.5 26.8 42 -2.6 50 -2.3 0 0.0 0 0.0 8 28
47 A 47 GLU E H H X TS+ 0 0 -61.8 -46.2 -176.5 47.3 110.5 22.0 43 -2.3 51 -1.8 0 0.0 0 0.0 8 35
48 A 48 LEU L H H X TS+ 0 0 -66.1 -40.3 177.0 51.4 110.9 27.7 44 -2.5 52 -1.7 0 0.0 0 0.0 11 43
49 A 49 LYS K H H < TS+ 0 0 -65.2 -35.9 173.7 51.3 109.1 25.9 45 -2.2 0 0.0 0 0.0 0 0.0 10 36
50 A 50 ALA A H H < TS+ 0 0 -66.5 -34.6 177.8 56.7 105.3 31.1 46 -2.3 0 0.0 0 0.0 0 0.0 7 26
51 A 51 ILE I H H < TS+ 0 0 -62.5 -43.7 179.1 2.6 131.4 21.0 47 -1.8 0 0.0 0 0.0 0 0.0 9 27
52 A 52 ASN N h < > T - 0 0 -149.6 96.2 177.6 -176.2 59.2 133.7 48 -1.7 55 -1.4 0 0.0 0 0.0 10 30
53 A 53 PRO P T T 3 TS+ 0 0 -63.1 -17.5 -179.8 71.0 81.1 47.2 0 0.0 0 0.0 0 0.0 0 0.0 7 27
54 A 54 LYS K T T 3 TS+ 0 0 -72.5 -27.4 -179.1 87.8 79.4 40.1 0 0.0 0 0.0 0 0.0 0 0.0 6 29
55 A 55 VAL V S t < TS- 0 0 -75.9 135.7 171.4 -131.4 78.9 124.1 52 -1.4 57 -0.9 0 0.0 0 0.0 12 36
56 A 56 ASN N E E Ac - 32 0 -83.6 104.0 -172.3 -169.6 31.8 142.3 31 -2.3 33 -2.5 0 0.0 58 -0.6 9 40
57 A 57 ILE I E E Ac + 33 0 -104.7 120.5 -179.4 176.3 8.2 152.5 55 -0.9 0 0.0 0 0.0 0 0.0 10 51
58 A 58 THR T E E Ac - 34 0 -123.5 159.7 -174.9 -148.7 15.2 149.0 33 -2.4 35 -2.9 56 -0.6 0 0.0 8 50
59 A 59 PHE F E E Ac - 35 0 -130.1 134.5 167.0 -179.3 11.5 170.9 0 0.0 0 0.0 0 0.0 0 0.0 9 44
60 A 60 HIS H E E Ac - 36 0 -129.0 133.5 170.0 -118.0 33.1 177.7 35 -2.7 37 -1.6 0 0.0 0 0.0 9 40
61 A 61 THR T E E Ac + 37 0 -60.3 130.6 -176.6 170.0 44.8 118.0 0 0.0 0 0.0 0 0.0 0 0.0 9 36
62 A 62 TYR Y e - 0 0 -154.7 125.9 174.2 -169.4 25.2 154.9 37 -2.2 64 -0.5 0 0.0 0 0.0 9 48
63 A 63 ASP D t > T - 0 0 -114.6 120.2 -174.6 -147.5 18.4 163.6 0 0.0 66 -1.9 0 0.0 0 0.0 7 48
64 A 64 VAL V T T 3 TS+ 0 0 -67.3 -7.6 -178.3 72.6 90.8 54.1 62 -0.5 0 0.0 0 0.0 0 0.0 11 52
65 A 65 THR T T T 3 TS+ 0 0 -89.0 -0.4 173.9 106.8 73.8 62.0 0 0.0 0 0.0 0 0.0 0 0.0 8 42
66 A 66 VAL V S t < TS- 0 0 -70.3 159.9 -179.6 -85.9 84.6 110.6 63 -1.9 0 0.0 0 0.0 0 0.0 8 36
67 A 67 PRO P h > > T - 0 0 -64.5 155.9 -178.7 -108.4 39.0 104.6 0 0.0 71 -1.5 0 0.0 70 -1.1 7 27
68 A 68 VAL V H H > 3 TS+ 0 0 -57.3 -35.0 177.5 61.2 117.3 33.1 0 0.0 72 -2.6 0 0.0 0 0.0 10 30
69 A 69 ALA A H H > 3 TS+ 0 0 -61.4 -35.2 178.3 51.1 103.0 30.9 0 0.0 73 -2.1 0 0.0 0 0.0 7 28
70 A 70 GLU E H H > < TS+ 0 0 -69.0 -38.1 173.3 49.8 109.6 26.9 67 -1.1 74 -1.8 0 0.0 0 0.0 8 31
71 A 71 SER S H H X TS+ 0 0 -63.5 -43.1 175.8 51.7 109.8 25.3 67 -1.5 75 -2.6 0 0.0 0 0.0 13 43
72 A 72 LYS K H H X TS+ 0 0 -58.9 -42.0 -179.5 53.6 107.1 24.7 68 -2.6 76 -2.7 0 0.0 0 0.0 11 38
73 A 73 LYS K H H X TS+ 0 0 -60.2 -45.3 179.9 42.8 112.8 22.6 69 -2.1 77 -1.5 0 0.0 0 0.0 8 30
74 A 74 LEU L H H X TS+ 0 0 -67.4 -47.6 -179.3 47.6 115.4 19.7 70 -1.8 78 -2.0 0 0.0 0 0.0 8 44
75 A 75 LEU L H H X TS+ 0 0 -64.2 -35.5 175.7 60.3 105.7 29.4 71 -2.6 79 -2.9 0 0.0 0 0.0 10 54
76 A 76 LYS K H H X TS+ 0 0 -55.8 -47.2 179.5 45.7 107.3 23.4 72 -2.7 80 -2.2 0 0.0 0 0.0 9 35
77 A 77 LYS K H H X TS+ 0 0 -67.2 -39.1 176.4 49.2 112.7 25.7 73 -1.5 81 -2.6 0 0.0 0 0.0 8 30
78 A 78 ILE I H H X TS+ 0 0 -64.5 -46.3 174.8 46.3 113.6 17.1 74 -2.0 82 -2.6 0 0.0 0 0.0 9 43
79 A 79 PHE F H H X TS+ 0 0 -59.7 -40.2 179.8 52.6 111.9 28.7 75 -2.9 83 -2.0 0 0.0 0 0.0 11 43
80 A 80 ASP D H H < TS+ 0 0 -62.5 -49.7 -179.7 42.2 113.6 18.0 76 -2.2 0 0.0 0 0.0 0 0.0 7 24
81 A 81 GLN Q H H < TS+ 0 0 -62.0 -45.0 -170.3 32.8 125.7 25.4 77 -2.6 0 0.0 0 0.0 0 0.0 6 26
82 A 82 LEU L H H < TS- 0 0 -87.8 -22.5 -171.1 -148.9 87.3 51.7 78 -2.6 84 -1.7 0 0.0 0 0.0 8 34
83 A 83 LYS K S h < TS+ 0 0 78.4 -54.2 -178.7 36.7 75.9 107.5 79 -2.0 0 0.0 0 0.0 0 0.0 7 31
84 A 84 THR T - 0 0 -126.6 149.4 167.8 -164.4 59.8 158.4 82 -1.7 0 0.0 0 0.0 0 0.0 6 38
85 A 85 VAL V - 0 0 -127.2 134.2 -178.4 -172.1 2.2 174.7 0 0.0 0 0.0 0 0.0 0 0.0 12 55
86 A 86 ASP D e + 0 0 -91.1 -42.0 -171.0 17.6 67.0 33.4 7 -2.5 132 -0.6 0 0.0 0 0.0 9 53
87 A 87 ILE I E E Abd - 8 132 -141.1 138.3 168.4 -160.6 53.7 177.2 7 -1.5 9 -2.5 0 0.0 0 0.0 11 68
88 A 88 LEU L E E Abd - 9 133 -113.8 129.2 172.8 -162.5 10.7 171.5 132 -2.5 134 -2.9 0 0.0 90 -0.5 13 78
89 A 89 ILE I E E Abd - 10 134 -112.0 122.7 176.2 -159.3 3.4 167.7 9 -2.6 11 -2.9 0 0.0 91 -0.8 12 72
90 A 90 ASN N E E Abd + 11 135 -100.2 104.2 -172.3 151.6 29.1 151.7 134 -2.3 136 -2.6 88 -0.5 0 0.0 13 74
91 A 91 GLY G e + 0 0 -115.7 2.0 -170.5 130.0 16.5 70.4 11 -1.8 0 0.0 89 -0.8 0 0.0 12 69
92 A 92 ALA A + 0 0 -70.8 138.3 175.7 150.0 27.3 111.5 0 0.0 0 0.0 0 0.0 0 0.0 11 64
93 A 93 GLY G - 0 0 -162.1 145.8 167.3 -166.8 26.6 164.7 0 0.0 0 0.0 0 0.0 0 0.0 7 68
94 A 94 ILE I - 0 0 -126.6 154.8 177.9 -152.2 11.2 159.0 0 0.0 0 0.0 0 0.0 0 0.0 8 57
95 A 95 LEU L + 0 0 -127.8 103.1 -175.9 114.7 49.0 157.7 0 0.0 0 0.0 0 0.0 0 0.0 10 57
96 A 96 ASP D t > T - 0 0 -171.5 91.9 -178.2 -166.9 39.4 122.5 0 0.0 99 -2.2 0 0.0 0 0.0 12 43
97 A 97 ASP D T T 3 TS+ 0 0 -78.6 8.5 157.4 71.8 87.0 63.1 193 -2.1 0 0.0 0 0.0 0 0.0 14 42
98 A 98 HIS H T T 3 TS+ 0 0 -81.2 -8.4 -178.8 60.7 93.3 60.0 0 0.0 100 -0.6 0 0.0 0 0.0 8 30
99 A 99 GLN Q h > < T + 0 0 -117.7 76.3 -172.5 162.6 65.5 137.7 96 -2.2 103 -2.2 0 0.0 0 0.0 7 30
100 A 100 ILE I H H > TS+ 0 0 -64.3 -53.9 -173.7 41.8 74.0 12.6 98 -0.6 104 -2.0 0 0.0 0 0.0 9 32
101 A 101 GLU E H H > TS+ 0 0 -64.9 -43.4 -176.5 46.8 117.5 24.8 0 0.0 105 -2.5 0 0.0 0 0.0 6 28
102 A 102 ARG R H H > TS+ 0 0 -70.9 -35.5 174.0 55.1 108.6 28.4 0 0.0 106 -2.4 0 0.0 0 0.0 7 34
103 A 103 THR T H H X TS+ 0 0 -56.7 -48.1 -175.5 42.0 113.9 19.4 99 -2.2 107 -2.6 0 0.0 0 0.0 17 44
104 A 104 ILE I H H X >TS+ 0 0 -70.7 -38.9 -178.0 51.8 114.0 23.7 100 -2.0 109 -2.1 0 0.0 108 -1.7 12 41
105 A 105 ALA A H H < >TS+ 0 0 -65.4 -40.8 -174.6 33.5 119.9 34.4 101 -2.5 110 -2.0 0 0.0 0 0.0 10 39
106 A 106 ILE I H H < 5TS+ 0 0 -82.3 -48.7 -165.9 39.4 124.3 22.9 102 -2.4 0 0.0 0 0.0 0 0.0 14 51
107 A 107 ASN N H H < 5TS+ 0 0 -80.3 -26.5 -175.4 7.7 135.1 41.4 103 -2.6 0 0.0 0 0.0 0 0.0 15 59
108 A 108 PHE F T h X 5TS+ 0 0 -121.2 -65.7 -175.3 41.5 128.9 45.1 104 -1.7 112 -2.4 0 0.0 0 0.0 13 53
109 A 109 THR T H H > TS+ 0 0 -65.0 -44.3 177.0 49.2 112.8 25.9 0 0.0 115 -2.2 0 0.0 0 0.0 14 65
112 A 112 VAL V H H X TS+ 0 0 -59.7 -41.7 -178.2 48.3 112.5 22.9 108 -2.4 116 -2.9 0 0.0 0 0.0 9 56
113 A 113 ASN N H H X TS+ 0 0 -71.1 -39.5 178.8 50.0 109.5 26.5 109 -2.6 117 -2.8 0 0.0 0 0.0 12 44
114 A 114 THR T H H X TS+ 0 0 -65.5 -41.5 175.5 47.7 114.2 21.0 110 -2.4 118 -2.4 0 0.0 0 0.0 12 63
115 A 115 THR T H H X TS+ 0 0 -58.1 -49.5 177.7 48.5 111.7 21.8 111 -2.2 119 -1.7 0 0.0 0 0.0 8 70
116 A 116 THR T H H X TS+ 0 0 -58.8 -46.8 175.1 50.6 112.6 21.6 112 -2.9 120 -0.5 0 0.0 0 0.0 9 54
117 A 117 ALA A H H < > TS+ 0 0 -55.6 -49.3 -173.1 50.7 107.2 23.9 113 -2.8 120 -1.5 0 0.0 0 0.0 13 48
118 A 118 ILE I H H X > TS+ 0 0 -71.7 -21.3 172.1 71.9 95.3 36.6 114 -2.4 121 -1.6 0 0.0 122 -1.3 10 63
119 A 119 A LEU L H H X 3 TS+ 0 0 -61.3 -22.3 172.0 70.2 84.2 38.1 115 -1.7 123 -2.6 0 0.0 0 0.0 10 53
120 A 120 ASP D H H < < TS+ 0 0 -56.7 -35.4 -174.0 32.1 110.2 30.4 117 -1.5 0 0.0 116 -0.5 0 0.0 10 42
121 A 121 PHE F H H 4 < TS+ 0 0 -99.0 -16.3 -178.7 32.9 131.2 51.7 118 -1.6 0 0.0 0 0.0 0 0.0 10 44
122 A 122 TRP W H H < TS+ 0 0 -109.3 -31.9 -171.1 114.9 78.6 45.8 118 -1.3 130 -2.1 0 0.0 0 0.0 15 46
123 A 123 ASP D h < >>T - 0 0 -52.1 126.3 -176.0 -146.8 56.9 106.0 119 -2.6 128 -2.2 0 0.0 126 -1.7 14 39
124 A 124 LYS K G G >5TS+ 0 0 -71.2 -18.5 175.9 65.8 96.1 38.3 172 -2.5 127 -1.6 0 0.0 0 0.0 11 28
125 A 125 ARG R G G 35TS+ 0 0 -72.3 -17.8 174.1 47.9 103.0 48.5 0 0.0 0 0.0 0 0.0 0 0.0 7 21
126 A 126 LYS K G G <5TS- 0 0 -100.9 10.6 -178.6 -94.1 131.6 75.8 123 -1.7 0 0.0 0 0.0 0 0.0 8 20
127 A 127 GLY G T g <5TS+ 0 0 88.3 11.3 -179.9 138.4 81.8 59.3 124 -1.6 0 0.0 0 0.0 0 0.0 7 20
128 A 128 GLY G t T - 0 0 172.2 148.0 170.8 -108.4 19.5 139.6 0 0.0 141 -2.3 0 0.0 0 0.0 13 68
139 A 139 VAL V G G > > TS+ 0 0 -61.9 -21.9 175.3 73.9 113.9 39.1 181 -1.9 142 -1.9 0 0.0 143 -1.8 11 55
140 A 140 THR T G G 4 3 TS+ 0 0 -66.7 -16.5 168.0 66.4 84.6 47.8 0 0.0 0 0.0 0 0.0 0 0.0 12 47
141 A 141 GLY G G G 4 < TS+ 0 0 -73.7 -15.6 170.6 40.8 106.1 52.8 138 -2.3 0 0.0 0 0.0 0 0.0 15 50
142 A 142 PHE F T g 4 < TS+ 0 0 -87.4 -49.2 -172.6 3.5 138.8 36.3 139 -1.9 0 0.0 0 0.0 0 0.0 8 45
143 A 143 ASN N S t < TS- 0 0 -145.3 115.7 -166.7 -124.5 89.1 163.5 139 -1.8 0 0.0 0 0.0 0 0.0 7 34
144 A 144 ALA A - 0 0 -67.5 158.0 147.6 -127.7 12.5 98.6 0 0.0 146 -0.9 0 0.0 0 0.0 11 32
145 A 145 ILE I t > T - 0 0 -81.9 103.4 -169.9 -158.8 36.4 158.7 0 0.0 148 -1.9 0 0.0 0 0.0 8 45
146 A 146 HIS H T T 3 TS+ 0 0 -72.2 -13.7 169.3 67.5 83.2 44.4 144 -0.9 0 0.0 0 0.0 0 0.0 6 35
147 A 147 GLN Q T T 3 TS+ 0 0 -70.2 -18.1 168.5 39.9 108.9 46.9 0 0.0 195 -1.8 0 0.0 0 0.0 9 37
148 A 148 VAL V S h > < TS+ 0 0 -123.3 70.9 -173.3 159.2 76.2 127.1 145 -1.9 152 -2.6 0 0.0 0 0.0 13 51
149 A 149 PRO P H H > TS+ 0 0 -69.1 -31.4 178.7 50.5 70.6 37.7 0 0.0 153 -1.7 0 0.0 0 0.0 11 42
150 A 150 VAL V H H > TS+ 0 0 -73.7 -49.4 173.1 45.6 112.5 18.8 0 0.0 154 -2.5 0 0.0 0 0.0 11 45
151 A 151 TYR Y H H > TS+ 0 0 -51.8 -50.4 -176.0 48.5 115.0 18.4 0 0.0 155 -1.8 0 0.0 0 0.0 13 55
152 A 152 SER S H H X TS+ 0 0 -61.2 -43.1 178.8 49.7 110.9 25.9 148 -2.6 156 -2.1 0 0.0 0 0.0 14 51
153 A 153 ALA A H H X TS+ 0 0 -64.3 -36.2 175.1 56.6 106.2 27.5 149 -1.7 157 -2.1 0 0.0 0 0.0 11 43
154 A 154 SER S H H X TS+ 0 0 -61.1 -37.7 177.4 46.4 109.9 30.0 150 -2.5 158 -1.5 0 0.0 0 0.0 13 52
155 A 155 LYS K H H X TS+ 0 0 -76.4 -34.9 171.7 55.8 107.0 33.4 151 -1.8 159 -2.3 0 0.0 0 0.0 14 57
156 A 156 ALA A H H X TS+ 0 0 -57.5 -40.6 179.3 54.3 106.4 24.7 152 -2.1 160 -2.1 0 0.0 0 0.0 13 48
157 A 157 ALA A H H X TS+ 0 0 -60.0 -45.4 -176.2 45.2 109.1 21.8 153 -2.1 161 -2.8 0 0.0 0 0.0 10 44
158 A 158 VAL V H H X TS+ 0 0 -78.4 -25.6 168.1 56.1 108.5 32.7 154 -1.5 162 -2.4 0 0.0 0 0.0 14 59
159 A 159 VAL V H H X TS+ 0 0 -58.2 -49.8 177.6 43.5 113.1 16.6 155 -2.3 163 -2.2 0 0.0 0 0.0 13 57
160 A 160 SER S H H X TS+ 0 0 -59.4 -50.0 -179.8 51.9 112.3 18.1 156 -2.1 164 -2.2 0 0.0 0 0.0 8 51
161 A 161 PHE F H H X TS+ 0 0 -55.1 -43.3 -178.7 49.2 110.2 28.1 157 -2.8 165 -2.5 0 0.0 0 0.0 9 48
162 A 162 THR T H H X TS+ 0 0 -67.9 -40.5 172.6 53.9 107.4 24.3 158 -2.4 166 -2.1 0 0.0 0 0.0 13 58
163 A 163 ASN N H H X TS+ 0 0 -54.4 -44.4 -179.1 47.4 111.2 25.0 159 -2.2 167 -1.4 0 0.0 0 0.0 13 48
164 A 164 SER S H H X TS+ 0 0 -69.3 -41.5 176.0 56.3 106.3 22.9 160 -2.2 168 -1.1 0 0.0 0 0.0 8 40
165 A 165 LEU L H H X > TS+ 0 0 -53.2 -47.3 -178.5 52.0 106.2 24.2 161 -2.5 168 -1.0 0 0.0 169 -0.7 11 50
166 A 166 ALA A H H < > TS+ 0 0 -58.9 -41.2 177.3 50.9 107.8 28.4 162 -2.1 169 -0.8 0 0.0 0 0.0 13 41
167 A 167 A LYS K H H < 3 TS+ 0 0 -71.2 -13.7 176.8 53.7 108.4 46.8 163 -1.4 0 0.0 0 0.0 0 0.0 8 33
168 A 168 LEU L H H X X TS+ 0 0 -96.5 -1.3 179.3 98.7 78.7 59.0 164 -1.1 172 -2.4 165 -1.0 171 -2.0 11 32
169 A 169 ALA A H H X < TS+ 0 0 -58.1 -36.2 174.0 60.2 74.5 32.7 166 -0.8 173 -2.7 165 -0.7 0 0.0 11 36
170 A 170 PRO P H H 4 3 TS+ 0 0 -59.3 -27.0 179.9 36.1 115.7 42.0 0 0.0 0 0.0 0 0.0 0 0.0 7 26
171 A 171 ILE I H H 4 < TS+ 0 0 -91.6 -44.6 -175.3 28.3 129.6 37.0 168 -2.0 0 0.0 0 0.0 0 0.0 7 27
172 A 172 THR T H H < TS- 0 0 -91.6 -24.7 -168.7 -128.2 91.9 46.5 168 -2.4 124 -2.5 0 0.0 0 0.0 12 33
173 A 173 GLY G S h < TS+ 0 0 83.3 1.9 -174.4 120.2 72.0 60.6 169 -2.7 131 -1.6 0 0.0 175 -0.6 13 38
174 A 174 VAL V E E Ae - 131 0 -109.5 113.0 172.9 -163.5 46.1 154.0 0 0.0 0 0.0 0 0.0 0 0.0 16 52
175 A 175 THR T E E Ae - 132 0 -85.1 163.2 -176.5 -174.6 11.0 121.0 131 -2.5 133 -2.2 173 -0.6 0 0.0 14 50
176 A 176 ALA A E E Ae - 133 0 -158.1 152.4 174.5 -179.2 14.0 171.9 0 0.0 231 -3.3 0 0.0 0 0.0 17 59
177 A 177 TYR Y E E Ae - 134 0 -150.5 157.1 -179.0 -116.9 26.7 165.8 133 -2.0 135 -2.2 0 0.0 0 0.0 16 65
178 A 178 SER S E E Aef - 135 233 -102.9 144.5 174.3 -154.2 9.8 145.7 232 -2.2 234 -2.5 0 0.0 180 -0.5 15 69
179 A 179 ILE I E E Aef - 136 234 -110.6 113.8 -173.3 -175.2 17.5 167.5 135 -2.8 137 -2.4 0 0.0 0 0.0 15 78
180 A 180 ASN N E E A f - 0 235 -121.3 90.6 176.8 -164.4 4.9 145.0 234 -2.4 236 -2.2 178 -0.5 0 0.0 12 72
181 A 181 PRO P E E A f - 0 236 -65.9 147.2 160.0 -141.2 10.8 112.5 0 0.0 139 -1.9 0 0.0 0 0.0 13 67
182 A 182 GLY G e - 0 0 -84.5 -165.8 -169.7 -35.5 65.3 99.0 236 -2.6 0 0.0 0 0.0 0 0.0 13 54
183 A 183 ILE I S e S- 0 0 -68.0 125.1 -173.1 -178.2 71.1 111.8 0 0.0 212 -1.9 0 0.0 0 0.0 9 55
184 A 184 THR T E E Bg - 212 0 -128.0 129.5 -171.8 -113.0 32.8 171.4 0 0.0 186 -1.0 0 0.0 0 0.0 12 52
185 A 185 A ARG R E E Bg + 213 0 -76.2 103.6 179.7 124.2 65.3 116.4 212 -2.1 214 -0.5 0 0.0 0 0.0 11 40
186 A 186 THR T S t > TS- 0 0 -142.7 174.2 178.3 -86.6 78.6 153.9 184 -1.0 189 -1.5 0 0.0 0 0.0 10 40
187 A 187 PRO P T T 3 TS+ 0 0 -64.9 -14.9 175.1 71.9 117.3 48.7 0 0.0 0 0.0 0 0.0 0 0.0 7 32
188 A 188 LEU L T T 3 TS+ 0 0 -62.4 -38.3 -166.0 33.9 105.2 32.5 0 0.0 0 0.0 0 0.0 0 0.0 10 47
189 A 189 VAL V S t < TS+ 0 0 -107.9 0.8 -172.3 79.6 94.9 65.7 186 -1.5 0 0.0 0 0.0 0 0.0 10 45
190 A 190 HIS H S S S+ 0 0 -82.5 -35.7 177.6 9.5 110.3 29.0 0 0.0 0 0.0 0 0.0 0 0.0 10 33
191 A 191 THR T S S S+ 0 0 -139.0 122.6 172.1 144.7 82.1 168.0 0 0.0 0 0.0 0 0.0 0 0.0 7 30
192 A 192 PHE F - 0 0 -159.8 165.8 -171.9 -105.3 41.7 171.6 0 0.0 0 0.0 0 0.0 0 0.0 10 40
193 A 193 ASN N - 0 0 -97.7 132.2 172.0 -146.1 23.6 132.2 0 0.0 97 -2.1 0 0.0 0 0.0 12 36
194 A 194 SER S g > T - 0 0 -86.3 154.9 -179.6 -82.3 40.9 123.2 0 0.0 197 -1.8 0 0.0 0 0.0 14 36
195 A 195 TRP W G G > TS- 0 0 -61.7 124.7 -178.7 -12.5 111.7 116.8 147 -1.8 198 -2.0 0 0.0 0 0.0 12 34
196 A 196 LEU L G G 3 TS- 0 0 53.8 30.7 -174.6 -76.9 118.8 35.2 0 0.0 0 0.0 0 0.0 0 0.0 6 22
197 A 197 ASP D G G < TS+ 0 0 45.3 42.8 176.0 156.3 82.2 36.6 194 -1.8 0 0.0 0 0.0 0 0.0 7 26
198 A 198 VAL V S g < TS+ 0 0 -61.5 -32.8 179.9 19.0 77.9 34.6 195 -2.0 0 0.0 0 0.0 0 0.0 7 24
199 A 199 GLU E t > T + 0 0 -143.4 89.3 -179.4 179.9 63.0 133.4 0 0.0 202 -1.8 0 0.0 0 0.0 8 26
200 A 200 PRO P T T 3 TS+ 0 0 -60.8 -20.6 179.4 53.6 87.9 43.3 0 0.0 0 0.0 0 0.0 0 0.0 7 27
201 A 201 ARG R T h > 3 TS+ 0 0 -96.7 18.8 -167.1 121.9 71.7 83.2 0 0.0 205 -2.7 0 0.0 0 0.0 6 26
202 A 202 VAL V H H > < TS+ 0 0 -59.8 -42.1 -179.6 45.2 74.1 27.8 199 -1.8 206 -2.6 0 0.0 0 0.0 11 34
203 A 203 ALA A H H > TS+ 0 0 -65.6 -45.5 177.9 49.4 114.1 20.7 0 0.0 207 -2.4 0 0.0 0 0.0 10 35
204 A 204 GLU E H H 4 TS+ 0 0 -56.0 -48.3 -178.6 43.6 115.5 22.3 0 0.0 0 0.0 0 0.0 0 0.0 8 29
205 A 205 LEU L H H < > TS+ 0 0 -66.9 -43.9 179.6 51.6 112.4 23.6 201 -2.7 208 -1.0 0 0.0 0 0.0 8 25
206 A 206 LEU L H H < > TS+ 0 0 -60.0 -43.0 -178.6 49.9 109.8 19.9 202 -2.6 209 -1.1 0 0.0 0 0.0 7 36
207 A 207 LEU L T h < 3 TS+ 0 0 -82.9 5.7 165.0 78.3 91.3 64.7 203 -2.4 0 0.0 0 0.0 0 0.0 9 29
208 A 208 SER S T T < TS+ 0 0 -81.8 1.3 -177.5 65.7 91.7 68.8 205 -1.0 0 0.0 0 0.0 0 0.0 6 19
209 A 209 HIS H S t < TS- 0 0 -122.5 167.8 -170.5 -63.6 105.9 140.1 206 -1.1 0 0.0 0 0.0 0 0.0 6 21
210 A 210 PRO P + 0 0 -61.5 143.6 179.0 173.6 56.9 96.3 0 0.0 0 0.0 0 0.0 0 0.0 7 26
211 A 211 THR T - 0 0 -132.6 175.1 166.3 -130.0 23.1 146.4 0 0.0 0 0.0 0 0.0 0 0.0 11 35
212 A 212 GLN Q E E Bg - 184 0 -121.4 166.7 176.6 -108.1 27.6 151.8 183 -1.9 185 -2.1 0 0.0 0 0.0 13 39
213 A 213 THR T E E >Bg T - 185 0 -87.2 160.1 176.3 -118.6 24.3 121.3 0 0.0 217 -2.0 0 0.0 0 0.0 10 38
214 A 214 SER S H H > TS+ 0 0 -68.5 -26.4 174.0 58.8 116.2 35.6 185 -0.5 218 -2.7 0 0.0 0 0.0 12 47
215 A 215 GLU E H H > TS+ 0 0 -64.4 -48.0 173.7 47.0 106.1 20.6 0 0.0 219 -2.3 0 0.0 0 0.0 9 40
216 A 216 GLN Q H H > TS+ 0 0 -53.7 -48.1 178.3 49.0 113.5 20.4 0 0.0 220 -2.0 0 0.0 0 0.0 9 40
217 A 217 CYS C H H X TS+ 0 0 -57.8 -48.9 -176.8 51.0 109.9 21.6 213 -2.0 221 -2.3 0 0.0 0 0.0 17 50
218 A 218 GLY G H H X TS+ 0 0 -61.9 -40.2 175.1 52.6 107.7 28.2 214 -2.7 222 -2.2 0 0.0 0 0.0 15 55
219 A 219 GLN Q H H X TS+ 0 0 -59.4 -47.6 178.8 42.7 113.7 18.7 215 -2.3 223 -1.9 0 0.0 0 0.0 11 43
220 A 220 ASN N H H X TS+ 0 0 -69.0 -30.6 177.4 60.5 108.5 32.8 216 -2.0 224 -2.3 0 0.0 0 0.0 12 49
221 A 221 PHE F H H X TS+ 0 0 -62.3 -45.3 178.5 46.3 106.1 19.0 217 -2.3 225 -2.3 0 0.0 0 0.0 11 66
222 A 222 VAL V H H X TS+ 0 0 -68.6 -34.7 170.8 53.9 110.0 22.0 218 -2.2 226 -2.8 0 0.0 0 0.0 11 60
223 A 223 LYS K H H X TS+ 0 0 -58.0 -42.9 179.7 50.1 108.6 24.1 219 -1.9 227 -1.8 0 0.0 0 0.0 8 44
224 A 224 ALA A H H X TS+ 0 0 -66.0 -38.5 173.5 50.8 109.2 25.1 220 -2.3 228 -1.3 0 0.0 0 0.0 11 51
225 A 225 ILE I H H < > TS+ 0 0 -61.0 -42.9 176.8 51.7 109.2 20.0 221 -2.3 228 -0.5 0 0.0 0 0.0 9 59
226 A 226 GLU E H H < 3 TS+ 0 0 -65.4 -29.5 173.8 57.7 103.4 33.4 222 -2.8 0 0.0 0 0.0 0 0.0 9 46
227 A 227 ALA A H H < 3 TS- 0 0 -64.9 -34.6 173.7 -166.5 87.3 32.3 223 -1.8 0 0.0 0 0.0 0 0.0 7 35
228 A 228 ASN N h < < T + 0 0 50.3 59.4 -175.4 170.2 15.8 26.8 224 -1.3 230 -0.7 225 -0.5 0 0.0 7 42
229 A 229 LYS K t > T - 0 0 -110.9 104.3 176.1 -137.1 29.8 151.4 0 0.0 232 -2.3 0 0.0 0 0.0 7 40
230 A 230 ASN N T T 3 TS+ 0 0 -56.1 125.9 177.1 16.0 91.5 111.7 228 -0.7 0 0.0 0 0.0 0 0.0 8 46
231 A 231 GLY G T T 3 TS+ 0 0 89.3 -2.9 176.5 146.7 89.2 66.0 176 -3.3 0 0.0 0 0.0 0 0.0 12 44
232 A 232 ALA A e < T - 0 0 -67.4 146.4 175.0 -153.0 39.1 112.4 229 -2.3 178 -2.2 0 0.0 234 -0.6 10 51
233 A 233 ILE I E E Af - 178 0 -117.9 92.3 -170.6 -160.9 21.1 154.6 0 0.0 244 -2.6 0 0.0 0 0.0 13 56
234 A 234 TRP W E E AfH - 179 243 -88.7 130.7 172.9 -158.4 10.4 131.5 178 -2.5 180 -2.4 232 -0.6 236 -0.5 13 54
235 A 235 A LYS K E E AfH - 180 242 -103.8 125.4 -177.7 -172.2 5.4 158.9 242 -3.7 242 -2.3 0 0.0 237 -0.6 14 52
236 A 236 LEU L E E AfH + 181 241 -121.7 89.6 -166.2 146.5 30.2 146.2 180 -2.2 182 -2.6 234 -0.5 0 0.0 15 51
237 A 237 ASP D E E A H> T - 0 240 -139.0 132.3 176.7 -4.3 58.9 163.7 240 -0.8 240 -2.1 235 -0.6 0 0.0 12 44
238 A 238 LEU L T T 3 TS- 0 0 53.9 39.8 175.1 -54.0 127.7 32.6 0 0.0 0 0.0 0 0.0 0 0.0 9 35
239 A 239 GLY G T T 3 TS+ 0 0 80.9 2.8 -179.4 104.9 114.6 61.3 0 0.0 0 0.0 0 0.0 0 0.0 10 35
240 A 240 THR T E E AH < T - 237 0 -113.7 168.1 174.5 -135.6 61.0 134.6 237 -2.1 237 -0.8 0 0.0 0 0.0 8 33
241 A 241 LEU L E E AH + 236 0 -122.0 120.0 -178.8 162.0 32.5 170.3 0 0.0 0 0.0 0 0.0 0 0.0 10 42
242 A 242 GLU E E E AH - 235 0 -137.0 144.8 173.8 -134.7 31.8 173.5 235 -2.3 235 -3.7 0 0.0 0 0.0 7 36
243 A 243 ALA A E E AH - 234 0 -95.4 138.8 176.1 -147.6 23.9 145.3 0 0.0 0 0.0 0 0.0 0 0.0 8 39
244 A 244 ILE I e - 0 0 -106.9 157.0 177.4 -125.1 10.5 142.0 233 -2.6 246 -0.6 0 0.0 0 0.0 8 35
245 A 245 GLU E - 0 0 -96.7 117.9 178.8 -130.6 24.8 150.2 0 0.0 0 0.0 0 0.0 0 0.0 5 26
246 A 246 TRP W - 0 0 -69.6 130.2 -179.5 -117.2 26.1 121.9 244 -0.6 0 0.0 0 0.0 0 0.0 5 33
247 A 247 THR T - 0 0 -71.5 134.2 175.4 -137.3 15.8 117.6 0 0.0 249 -1.2 0 0.0 0 0.0 4 18
248 A 248 LYS K + 0 0 -91.7 90.4 179.6 152.0 41.9 137.2 0 0.0 0 0.0 0 0.0 0 0.0 5 14
249 A 249 HIS H S S S+ 0 0 -85.3 -30.8 -172.5 5.8 70.1 43.3 247 -1.2 0 0.0 0 0.0 0 0.0 4 10
250 A 250 TRP W - 0 0 -153.4 155.3 177.1 -152.8 59.5 169.7 0 0.0 0 0.0 0 0.0 0 0.0 4 9
251 A 251 ASP D - 0 0 -138.6 127.6 176.4 -158.3 10.4 170.0 0 0.0 0 0.0 0 0.0 0 0.0 6 12
252 A 252 SER S - 0 0 -69.7 -22.5 -174.2 -135.6 35.3 46.3 0 0.0 0 0.0 0 0.0 0 0.0 4 8
253 A 253 HIS H 0 0 71.9 7.9 176.0 999.9 999.9 58.2 0 0.0 0 0.0 0 0.0 0 0.0 3 7
254 A 254 ILE I 0 0 -121.9 999.9 999.9 999.9 999.9 126.1 0 0.0 0 0.0 0 0.0 0 0.0 3 9
1b16A.pdb
1B16 OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand TT EEEEETTTSHHHHHHHHHHHHTT SEEEEEESS HHHHHHHHHH TTSEEEEEE TTS HHHHHHHHHHHHHHHS EEEE TT H Kabs/Sand
chirality -+++-----++++-++++++++++++---+----+-+---++++++++++-++--+---+--++--++++++++++++++-+--+---+++--+-++++ chirality
bends SS SS SSSSSSSSSSSSSSS S SS SSSSSSSSSS SSS SSS SSSSSSSSSSSSSSSS SS S bends
turns TTTT TTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTT TTTTT turns
5-turns >5555< 5-turns
3-turns >33< >3><3< >>3<< >33< >33<>33< >33< 3-turns
bridge-2 bbbb cccccc dddd bridge-2
bridge-1 aaaaa aaaaa cccccc bbbb bridge-1
sheets AAAAA AAAAAA AAAAAA AAAA sheets
4-turns >>>>XXXXXX<<<< >>>>XXXX<<<< >>>>XXXXXXXXX<<<< >> 4-turns
summary tTTeEEEEEeTThHHHHHHHHHHHHhTteEEEEEESS hHHHHHHHHHHhTTtEEEEEEetTTthHHHHHHHHHHHHHHHh eEEEEe tTThH summary
sequence MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQI sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHHHHTHHHHHHHHHHHHHH GGGT EEEEEE GGGTS TTSHHHHHHHHHHHHHHHHHHHHHHHHSEEEEEEEE SEESTTSSS GGGS T Kabs/Sand
chirality ++++++++++++++++++++++-++-+--------+--++++---++++++++++++++++++++++++++-+-----------+-+++++-----++++ chirality
bends SSSSSSSSSSSSSSSSSSSSSS SSSS SSSSS SSSSSSSSSSSSSSSSSSSSSSSSSSSS S SSSSSS SSSS S bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTT TTTTTTT turns
5-turns >>555<< >5555< 5-turns
3-turns >>3<< >>3<< >>3<< >33< >>3X<3< >33< >>3<<>3 3-turns
bridge-2 eeeeee ffff bridge-2
bridge-1 dddd eeeeee gg bridge-1
sheets AAAAAA AAAAAAAA BB sheets
4-turns >>XX<<>>XXXXX444< >>>>XXXXXXXXXXXXXX<>3<< >33<>33< >33< 3-turns
bridge-2 HHHH bridge-2
bridge-1 gg ffff HHHH bridge-1
sheets BB AAAAA AAAA sheets
4-turns >>>4<<< >>>>XXXXXXXX<<<< 4-turns
summary hHHHHHhTt EEHHHHHHHHHHHHHHhtTTeEEEEETTEEEEe S summary
sequence RVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI sequence
210 220 230 240 250