Secondary structure calculation program - copyright by David Keith Smith, 1989
1iruB.pdb
1IRU HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 233
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 ALA A 0 0 999.9 120.0 -178.7 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 4
2 B 2 GLU E + 0 0 -108.0 143.8 -179.9 178.4 999.9 144.5 0 0.0 0 0.0 0 0.0 0 0.0 3 6
3 B 3 ARG R - 0 0 -103.0 -89.6 179.9 -123.2 29.7 39.1 0 0.0 0 0.0 0 0.0 0 0.0 4 9
4 B 4 GLY G - 0 0 142.8 140.9 179.3 -105.0 12.2 114.1 0 0.0 6 -0.7 0 0.0 0 0.0 5 13
5 B 5 TYR Y - 0 0 -92.2 117.5 -178.0 -176.4 28.5 144.7 0 0.0 0 0.0 0 0.0 0 0.0 7 17
6 B 6 SER S + 0 0 -93.9 -2.1 178.8 89.8 55.3 62.6 4 -0.7 0 0.0 0 0.0 0 0.0 7 18
7 B 7 PHE F S S S- 0 0 -94.5 147.4 -179.2 -104.9 85.2 134.6 0 0.0 125 -2.3 0 0.0 0 0.0 7 19
8 B 8 SER S B B A - 124 0 -73.8 142.7 -179.5 -152.2 15.7 117.5 0 0.0 0 0.0 0 0.0 0 0.0 12 26
9 B 9 LEU L S S S+ 0 0 -93.9 2.5 178.0 70.7 80.3 68.1 123 -0.7 0 0.0 126 -0.6 0 0.0 12 33
10 B 10 THR T + 0 0 -120.2 128.2 -179.8 163.9 63.4 170.3 0 0.0 0 0.0 0 0.0 0 0.0 12 37
11 B 11 THR T - 0 0 -149.9 142.8 179.8 -99.1 40.7 174.6 0 0.0 0 0.0 0 0.0 0 0.0 8 30
12 B 12 PHE F - 0 0 -57.7 136.2 177.1 -148.3 33.5 105.6 0 0.0 0 0.0 0 0.0 0 0.0 9 22
13 B 13 SER S t > T - 0 0 -93.9 177.2 -179.9 -95.4 36.8 115.1 17 -2.2 16 -1.8 0 0.0 0 0.0 8 16
14 B 14 PRO P T T 3 TS+ 0 0 -65.7 -27.8 179.4 64.8 126.3 32.0 0 0.0 0 0.0 0 0.0 0 0.0 5 10
15 B 15 SER S T T 3 TS- 0 0 -67.5 -7.0 -179.6 -115.2 118.9 56.1 0 0.0 0 0.0 0 0.0 0 0.0 5 12
16 B 16 GLY G S t < TS+ 0 0 84.0 3.5 -179.4 135.9 73.0 61.3 13 -1.8 0 0.0 0 0.0 0 0.0 6 12
17 B 17 LYS K - 0 0 -85.8 153.1 177.6 -132.8 59.7 119.5 0 0.0 13 -2.2 0 0.0 19 -1.0 7 20
18 B 18 LEU L h > > T - 0 0 -104.5 76.4 -179.1 -166.3 26.5 133.2 0 0.0 21 -2.2 0 0.0 22 -1.2 10 34
19 B 19 VAL V H H > 3 TS+ 0 0 -27.2 -62.6 -178.4 53.1 78.9 40.6 17 -1.0 23 -2.5 0 0.0 0 0.0 10 29
20 B 20 GLN Q H H > 3 TS+ 0 0 -53.8 -31.8 -179.5 53.5 107.9 35.5 0 0.0 24 -1.5 0 0.0 0 0.0 11 39
21 B 21 ILE I H H > < TS+ 0 0 -70.4 -41.9 179.4 47.7 108.7 25.4 18 -2.2 25 -2.3 0 0.0 0 0.0 12 44
22 B 22 GLU E H H X TS+ 0 0 -61.8 -51.4 180.0 48.9 113.0 16.1 18 -1.2 26 -1.8 0 0.0 0 0.0 8 37
23 B 23 TYR Y H H X TS+ 0 0 -58.1 -32.6 178.9 55.5 107.6 35.9 19 -2.5 27 -1.2 0 0.0 0 0.0 8 35
24 B 24 ALA A H H X > TS+ 0 0 -65.0 -48.3 179.1 50.3 106.4 16.9 20 -1.5 28 -1.3 0 0.0 27 -1.0 13 46
25 B 25 LEU L H H X 3 TS+ 0 0 -56.9 -33.4 179.1 60.4 103.8 34.0 21 -2.3 29 -3.3 0 0.0 0 0.0 13 50
26 B 26 ALA A H H X 3 TS+ 0 0 -64.1 -33.8 179.2 51.9 101.5 31.2 22 -1.8 30 -0.7 0 0.0 0 0.0 8 34
27 B 27 ALA A H H < < TS+ 0 0 -69.8 -30.0 179.8 48.0 112.5 32.4 23 -1.2 0 0.0 24 -1.0 0 0.0 12 38
28 B 28 VAL V H H < > TS+ 0 0 -71.0 -59.1 179.6 53.3 105.9 12.8 24 -1.3 31 -3.7 0 0.0 0 0.0 15 47
29 B 29 ALA A H H < 3 TS+ 0 0 -51.5 -17.0 179.9 54.1 109.6 47.9 25 -3.3 0 0.0 0 0.0 0 0.0 13 42
30 B 30 GLY G T h < 3 TS+ 0 0 -100.8 5.2 -179.1 95.8 93.6 68.6 26 -0.7 0 0.0 0 0.0 0 0.0 9 36
31 B 31 GLY G S t < TS- 0 0 -97.3 162.7 179.1 -72.0 91.2 122.3 28 -3.7 164 -2.2 0 0.0 0 0.0 11 48
32 B 32 ALA A - 0 0 -47.2 134.2 -179.6 -103.7 65.4 100.6 0 0.0 0 0.0 0 0.0 0 0.0 11 59
33 B 33 PRO P e - 0 0 -66.2 151.7 179.8 -166.1 36.5 104.0 0 0.0 48 -1.6 0 0.0 0 0.0 14 64
34 B 34 SER S E E AAB - 162 47 -140.9 144.2 -179.1 -160.6 3.7 174.4 162 -2.3 162 -1.6 0 0.0 0 0.0 16 78
35 B 35 VAL V E E AAB - 161 46 -129.5 142.2 179.5 -172.2 4.1 165.8 46 -2.6 46 -1.6 0 0.0 0 0.0 15 76
36 B 36 GLY G E E AAB - 160 45 -135.6 133.1 -178.8 -173.3 2.9 177.1 160 -2.4 160 -2.1 0 0.0 0 0.0 15 81
37 B 37 ILE I E E AAB - 159 44 -132.4 126.0 178.8 -150.6 17.2 170.3 44 -1.8 44 -1.8 0 0.0 39 -1.0 15 69
38 B 38 LYS K E E A B - 0 43 -94.5 97.5 -177.9 -167.5 11.4 142.1 158 -3.8 0 0.0 0 0.0 0 0.0 16 60
39 B 39 ALA A e - 0 0 -76.3 29.1 179.2 -120.2 37.4 86.1 42 -1.8 0 0.0 37 -1.0 0 0.0 15 46
40 B 40 ALA A S S S+ 0 0 45.3 5.9 -178.4 52.9 117.3 56.2 0 0.0 0 0.0 0 0.0 0 0.0 11 39
41 B 41 ASN N S S S- 0 0 -155.0 29.7 -179.6 -31.6 130.4 95.1 0 0.0 0 0.0 0 0.0 0 0.0 13 38
42 B 42 GLY G e - 0 0 139.3 -178.7 179.3 -103.4 64.6 144.8 0 0.0 39 -1.8 0 0.0 0 0.0 16 53
43 B 43 VAL V E E ABC - 38 212 -145.9 150.1 -179.1 -153.0 18.4 174.1 212 -1.1 212 -3.1 0 0.0 0 0.0 19 67
44 B 44 VAL V E E ABC - 37 211 -129.0 140.2 179.1 -168.4 4.4 165.9 37 -1.8 37 -1.8 0 0.0 0 0.0 17 78
45 B 45 LEU L E E ABC + 36 210 -126.2 138.6 -179.9 163.3 14.7 167.1 210 -2.9 210 -2.5 0 0.0 0 0.0 17 77
46 B 46 ALA A E E ABC + 35 209 -155.1 143.9 179.8 174.9 5.9 169.5 35 -1.6 35 -2.6 0 0.0 0 0.0 16 83
47 B 47 THR T E E ABC - 34 208 -146.7 167.4 -179.7 -90.9 40.4 160.7 208 -1.6 208 -1.2 0 0.0 49 -0.9 14 78
48 B 48 GLU E E E A C + 0 207 -87.4 104.4 179.8 178.3 34.2 136.8 33 -1.6 50 -0.7 0 0.0 0 0.0 12 61
49 B 49 LYS K e + 0 0 -102.0 60.5 -177.3 156.6 18.0 120.7 206 -1.4 0 0.0 47 -0.9 0 0.0 11 55
50 B 50 LYS K + 0 0 -78.4 24.2 179.3 107.3 33.7 84.8 48 -0.7 0 0.0 0 0.0 0 0.0 8 44
51 B 51 GLN Q + 0 0 -61.2 -83.1 -179.9 117.4 29.3 13.2 0 0.0 0 0.0 0 0.0 0 0.0 7 31
52 B 52 LYS K + 0 0 14.4 50.9 179.6 177.6 38.2 51.2 0 0.0 54 -3.1 0 0.0 0 0.0 11 27
53 B 53 SER S - 0 0 -70.5 46.8 179.4 -94.5 62.2 99.4 0 0.0 55 -0.8 0 0.0 0 0.0 6 20
54 B 54 ILE I S S S+ 0 0 60.8 -19.8 -179.8 49.8 129.6 79.3 52 -3.1 0 0.0 0 0.0 0 0.0 4 16
55 B 55 LEU L S S S+ 0 0 -114.1 -28.7 179.5 98.3 85.3 50.0 53 -0.8 0 0.0 0 0.0 0 0.0 5 13
56 B 56 TYR Y S S S- 0 0 -63.7 134.2 179.2 -135.0 72.6 113.9 0 0.0 58 -1.2 0 0.0 0 0.0 7 16
57 B 57 ASP D - 0 0 -95.1 88.9 -179.0 -160.4 13.4 138.6 0 0.0 0 0.0 0 0.0 0 0.0 6 20
58 B 58 GLU E S t > TS+ 0 0 -38.6 -32.0 -179.2 62.3 84.1 43.5 56 -1.2 61 -0.6 0 0.0 0 0.0 9 30
59 B 59 ARG R T T 3 TS+ 0 0 -61.1 -69.2 -178.3 68.9 84.0 6.5 0 0.0 0 0.0 0 0.0 0 0.0 5 28
60 B 60 SER S T T 3 TS+ 0 0 -27.7 -24.7 179.9 36.0 106.5 59.4 0 0.0 0 0.0 0 0.0 0 0.0 5 21
61 B 61 VAL V t < T - 0 0 -141.6 145.8 -179.7 -163.5 65.7 176.4 58 -0.6 0 0.0 0 0.0 0 0.0 5 34
62 B 62 HIS H - 0 0 -126.2 159.0 179.5 -166.2 18.1 149.9 0 0.0 0 0.0 0 0.0 0 0.0 8 49
63 B 63 LYS K S S S+ 0 0 -114.1 -21.1 177.7 70.0 83.6 58.4 0 0.0 65 -0.9 0 0.0 0 0.0 10 61
64 B 64 VAL V S S S- 0 0 -101.3 104.1 -177.1 -177.0 76.2 153.0 0 0.0 0 0.0 0 0.0 0 0.0 14 66
65 B 65 GLU E E E BD - 73 0 -111.0 144.0 179.3 -127.2 26.8 145.5 73 -1.3 73 -2.3 63 -0.9 0 0.0 10 56
66 B 66 PRO P E E BD + 72 0 -86.9 130.6 178.8 178.7 22.2 136.6 0 0.0 0 0.0 0 0.0 0 0.0 11 54
67 B 67 ILE I S e S- 0 0 -92.5 -55.2 178.6 -7.4 70.4 28.7 71 -1.1 0 0.0 0 0.0 0 0.0 12 56
68 B 68 THR T S S S- 0 0 -126.3 -171.7 179.2 -82.5 89.2 126.3 0 0.0 0 0.0 0 0.0 0 0.0 9 50
69 B 69 LYS K S S S+ 0 0 -66.5 -25.6 -177.9 26.6 133.2 35.6 0 0.0 217 -2.1 0 0.0 0 0.0 7 41
70 B 70 HIS H S e S+ 0 0 -120.3 7.0 179.3 77.4 110.0 72.3 0 0.0 138 -1.0 0 0.0 0 0.0 14 49
71 B 71 ILE I E E B E - 0 137 -117.4 158.9 -179.8 -178.9 52.1 146.5 0 0.0 67 -1.1 0 0.0 0 0.0 15 68
72 B 72 GLY G E E BDE - 66 136 -153.4 160.8 -178.3 -153.3 6.7 171.5 136 -1.3 136 -1.8 0 0.0 0 0.0 16 71
73 B 73 LEU L E E BDE + 65 135 -142.0 160.5 175.7 168.7 15.9 161.8 65 -2.3 65 -1.3 0 0.0 0 0.0 14 77
74 B 74 VAL V E E B E - 0 134 -156.5 159.4 -179.0 -163.5 18.7 159.0 134 -0.7 134 -2.4 0 0.0 0 0.0 14 74
75 B 75 TYR Y E E B E - 0 133 -141.1 180.0 177.3 -141.3 18.4 145.5 0 0.0 0 0.0 0 0.0 0 0.0 12 73
76 B 76 SER S E E B E S+ 0 132 -148.5 112.9 -179.8 26.1 70.6 156.8 132 -1.3 132 -0.9 0 0.0 0 0.0 15 62
77 B 77 GLY G E E B E S+ 0 131 142.0 -138.3 -178.7 20.1 101.1 174.0 0 0.0 79 -0.6 0 0.0 0 0.0 15 54
78 B 78 MET M h > T - 0 0 -79.3 114.9 -179.6 -153.9 56.2 129.6 130 -3.1 82 -1.9 0 0.0 0 0.0 11 44
79 B 79 GLY G H H > TS+ 0 0 -53.3 -51.7 -179.9 52.3 90.0 26.1 77 -0.6 83 -2.0 0 0.0 0 0.0 7 44
80 B 80 PRO P H H > TS+ 0 0 -57.3 -37.7 178.9 52.0 107.8 30.9 0 0.0 84 -1.4 0 0.0 0 0.0 6 32
81 B 81 ASP D H H > TS+ 0 0 -64.0 -43.7 179.4 54.2 107.4 19.8 0 0.0 85 -2.0 0 0.0 0 0.0 10 45
82 B 82 TYR Y H H X TS+ 0 0 -49.6 -61.7 -179.5 55.0 103.2 15.3 78 -1.9 86 -1.8 0 0.0 0 0.0 11 53
83 B 83 ARG R H H X TS+ 0 0 -41.6 -43.2 178.8 53.0 105.8 35.7 79 -2.0 87 -1.8 0 0.0 0 0.0 8 36
84 B 84 VAL V H H X TS+ 0 0 -60.5 -51.6 -179.4 46.7 110.3 14.8 80 -1.4 88 -1.8 0 0.0 0 0.0 8 40
85 B 85 LEU L H H X TS+ 0 0 -63.3 -24.2 179.6 58.3 107.5 43.4 81 -2.0 89 -1.9 0 0.0 0 0.0 9 55
86 B 86 VAL V H H X TS+ 0 0 -72.4 -41.4 179.8 46.4 106.9 25.4 82 -1.8 90 -2.4 0 0.0 0 0.0 10 50
87 B 87 HIS H H H X TS+ 0 0 -68.8 -33.3 -179.4 47.9 115.1 31.0 83 -1.8 91 -1.6 0 0.0 0 0.0 8 37
88 B 88 ARG R H H X TS+ 0 0 -77.5 -31.7 180.0 48.3 111.8 33.8 84 -1.8 92 -2.8 0 0.0 0 0.0 9 40
89 B 89 ALA A H H X TS+ 0 0 -71.8 -47.6 179.3 48.5 112.1 19.7 85 -1.9 93 -2.6 0 0.0 0 0.0 12 54
90 B 90 ARG R H H X TS+ 0 0 -57.2 -40.5 -179.8 47.5 114.7 25.8 86 -2.4 94 -1.3 0 0.0 0 0.0 10 44
91 B 91 LYS K H H X > TS+ 0 0 -66.3 -48.9 179.8 49.2 111.0 18.7 87 -1.6 95 -2.2 0 0.0 94 -0.7 8 35
92 B 92 LEU L H H X 3 TS+ 0 0 -58.6 -33.3 -179.8 59.1 106.9 32.3 88 -2.8 96 -1.1 0 0.0 0 0.0 11 40
93 B 93 ALA A H H X 3 TS+ 0 0 -64.4 -36.5 -180.0 43.8 108.1 31.6 89 -2.6 97 -1.6 0 0.0 0 0.0 13 44
94 B 94 GLN Q H H X < TS+ 0 0 -76.7 -42.4 -179.7 58.3 106.0 27.8 90 -1.3 98 -2.8 91 -0.7 0 0.0 8 31
95 B 95 GLN Q H H X TS+ 0 0 -59.6 -24.7 179.0 48.7 109.7 38.1 91 -2.2 99 -0.9 0 0.0 0 0.0 8 24
96 B 96 TYR Y H H X TS+ 0 0 -77.1 -53.0 -178.4 47.2 111.4 18.7 92 -1.1 100 -3.1 0 0.0 0 0.0 12 31
97 B 97 TYR Y H H X TS+ 0 0 -58.6 -39.8 -180.0 55.2 107.5 33.0 93 -1.6 101 -2.7 0 0.0 0 0.0 11 26
98 B 98 LEU L H H < TS+ 0 0 -61.7 -41.5 179.9 38.7 116.5 23.7 94 -2.8 0 0.0 0 0.0 0 0.0 7 16
99 B 99 VAL V H H < TS+ 0 0 -74.1 -48.7 -176.4 25.0 131.0 21.0 95 -0.9 0 0.0 0 0.0 0 0.0 6 15
100 B 100 TYR Y H H < TS- 0 0 -96.0 -18.8 178.6 -139.8 83.9 47.2 96 -3.1 0 0.0 0 0.0 0 0.0 7 15
101 B 101 GLN Q S h < TS+ 0 0 69.9 11.7 -178.9 100.1 74.4 52.4 97 -2.7 0 0.0 0 0.0 0 0.0 7 15
102 B 102 GLU E S S S- 0 0 -128.6 136.8 -179.9 -99.0 86.7 166.7 0 0.0 0 0.0 0 0.0 0 0.0 6 24
103 B 103 PRO P - 0 0 -56.4 143.7 -177.4 -90.3 54.6 106.0 0 0.0 0 0.0 0 0.0 0 0.0 10 38
104 B 104 ILE I - 0 0 -65.5 126.4 179.4 -114.9 39.5 111.0 0 0.0 0 0.0 0 0.0 0 0.0 9 43
105 B 105 PRO P h > > T - 0 0 -57.9 126.1 -179.4 -125.9 24.5 112.9 0 0.0 109 -2.1 0 0.0 108 -0.8 7 46
106 B 106 THR T H H > 3 TS+ 0 0 -43.7 -46.0 179.2 52.9 110.4 32.9 0 0.0 110 -2.2 0 0.0 0 0.0 13 56
107 B 107 ALA A H H > 3 TS+ 0 0 -59.2 -41.3 -179.6 50.6 109.8 22.3 0 0.0 111 -2.6 0 0.0 0 0.0 8 45
108 B 108 GLN Q H H > < TS+ 0 0 -64.4 -42.6 179.7 50.9 107.7 23.6 105 -0.8 112 -2.3 0 0.0 0 0.0 8 49
109 B 109 LEU L H H X TS+ 0 0 -62.2 -37.3 -179.7 50.4 111.0 26.9 105 -2.1 113 -2.3 0 0.0 0 0.0 12 55
110 B 110 VAL V H H X TS+ 0 0 -63.7 -52.2 -179.8 50.6 108.6 13.7 106 -2.2 114 -3.0 0 0.0 0 0.0 12 58
111 B 111 GLN Q H H X TS+ 0 0 -50.3 -47.2 -179.5 49.1 111.8 25.6 107 -2.6 115 -1.8 0 0.0 0 0.0 9 43
112 B 112 ARG R H H X TS+ 0 0 -61.0 -48.9 179.6 42.0 114.7 24.5 108 -2.3 116 -1.1 0 0.0 0 0.0 10 43
113 B 113 VAL V H H X TS+ 0 0 -69.3 -33.6 179.4 57.3 110.7 32.7 109 -2.3 117 -2.4 0 0.0 0 0.0 13 58
114 B 114 ALA A H H X TS+ 0 0 -62.2 -38.6 -179.7 56.3 102.4 26.3 110 -3.0 118 -2.1 0 0.0 0 0.0 13 50
115 B 115 SER S H H X TS+ 0 0 -60.8 -36.6 179.8 49.7 106.8 30.6 111 -1.8 119 -1.6 0 0.0 0 0.0 9 36
116 B 116 VAL V H H X TS+ 0 0 -66.2 -53.7 179.9 49.8 109.2 14.3 112 -1.1 120 -1.5 0 0.0 0 0.0 9 45
117 B 117 MET M H H < TS+ 0 0 -53.7 -34.3 179.5 51.0 111.1 34.0 113 -2.4 0 0.0 0 0.0 0 0.0 14 54
118 B 118 GLN Q H H < > TS+ 0 0 -71.4 -34.9 179.6 62.9 101.2 31.6 114 -2.1 121 -1.6 0 0.0 0 0.0 13 44
119 B 119 GLU E H H X > TS+ 0 0 -56.1 -42.7 -180.0 59.0 96.1 27.4 115 -1.6 123 -2.6 0 0.0 122 -1.6 9 39
120 B 120 TYR Y T h < 3 TS+ 0 0 -77.8 22.5 178.0 60.3 98.0 81.8 116 -1.5 0 0.0 0 0.0 0 0.0 11 46
121 B 121 THR T T T 4 < TS+ 0 0 -125.5 3.9 -179.4 23.4 119.0 76.1 118 -1.6 0 0.0 0 0.0 0 0.0 15 43
122 B 122 GLN Q T T 4 < TS+ 0 0 -138.8 -35.0 179.3 96.7 95.0 56.6 119 -1.6 0 0.0 0 0.0 0 0.0 9 33
123 B 123 SER S S t < > TS- 0 0 -61.1 153.6 -178.9 -96.3 80.7 103.4 119 -2.6 126 -0.8 0 0.0 9 -0.7 11 29
124 B 124 GLY G B B A 3 TS+ 8 0 -74.1 156.8 178.2 16.8 95.9 106.4 0 0.0 0 0.0 0 0.0 0 0.0 9 23
125 B 125 GLY G T T 3 TS+ 0 0 67.0 3.3 -178.2 101.6 102.4 64.5 7 -2.3 0 0.0 0 0.0 0 0.0 10 21
126 B 126 VAL V t < T - 0 0 -125.2 162.0 178.8 -140.6 58.3 144.9 123 -0.8 9 -0.6 0 0.0 0 0.0 9 33
127 B 127 ARG R - 0 0 -109.9 153.9 179.8 -94.1 40.5 142.8 0 0.0 0 0.0 0 0.0 0 0.0 9 43
128 B 128 PRO P - 0 0 -63.4 159.6 178.6 -88.9 51.3 101.5 0 0.0 0 0.0 0 0.0 0 0.0 14 51
129 B 129 PHE F - 0 0 -70.4 131.4 179.3 -139.1 31.4 123.4 0 0.0 131 -1.6 0 0.0 0 0.0 9 59
130 B 130 GLY G S e S+ 0 0 -88.0 61.5 -177.6 86.1 70.7 113.4 0 0.0 78 -3.1 0 0.0 0 0.0 12 53
131 B 131 VAL V E E BE - 77 0 -156.7 161.1 177.6 -151.0 58.0 170.9 129 -1.6 0 0.0 0 0.0 0 0.0 17 61
132 B 132 SER S E E BE - 76 0 -135.3 137.4 -177.5 -151.7 22.4 174.6 76 -0.9 76 -1.3 0 0.0 0 0.0 14 74
133 B 133 LEU L E E BEF - 75 148 -116.8 156.1 177.7 -154.6 13.4 143.9 148 -2.6 148 -1.1 0 0.0 135 -0.5 12 83
134 B 134 LEU L E E BEF - 74 147 -127.1 107.5 -179.4 -167.8 19.0 163.9 74 -2.4 74 -0.7 0 0.0 0 0.0 13 75
135 B 135 ILE I E E BEF - 73 146 -99.9 136.2 -179.9 -171.3 3.5 146.2 146 -1.8 146 -2.9 133 -0.5 0 0.0 14 79
136 B 136 CYS C E E BEF + 72 145 -129.5 138.4 -179.9 158.3 12.4 169.7 72 -1.8 72 -1.3 0 0.0 0 0.0 16 78
137 B 137 GLY G E E BEF - 71 144 -158.8 162.2 178.8 -135.6 41.1 176.0 144 -2.0 144 -3.1 0 0.0 139 -0.6 15 62
138 B 138 TRP W E E B F + 0 143 -118.4 86.8 -179.3 162.2 38.2 145.9 70 -1.0 140 -0.6 0 0.0 0 0.0 17 50
139 B 139 ASN N e - 0 0 -115.0 108.2 179.3 -14.5 68.8 155.9 142 -1.0 0 0.0 137 -0.6 0 0.0 11 41
140 B 140 GLU E S S S- 0 0 69.6 55.7 179.3 -56.1 121.4 17.4 138 -0.6 142 -1.8 0 0.0 0 0.0 4 28
141 B 141 GLY G S S S+ 0 0 81.7 -62.6 -178.9 92.6 116.5 113.0 0 0.0 0 0.0 0 0.0 0 0.0 6 28
142 B 142 ARG R S e S- 0 0 -70.4 139.5 179.3 -129.4 73.1 113.6 140 -1.8 139 -1.0 0 0.0 0 0.0 10 36
143 B 143 PRO P E E BF - 138 0 -85.6 151.4 -179.4 -152.2 25.3 127.4 0 0.0 0 0.0 0 0.0 0 0.0 17 51
144 B 144 TYR Y E E BF - 137 0 -130.8 149.3 178.2 -174.7 17.4 161.8 137 -3.1 137 -2.0 0 0.0 0 0.0 15 57
145 B 145 LEU L E E BF + 136 0 -141.6 124.6 -179.9 171.0 16.4 167.8 0 0.0 157 -1.7 0 0.0 0 0.0 16 63
146 B 146 PHE F E E BFG - 135 156 -133.8 161.8 177.1 -159.2 19.0 155.4 135 -2.9 135 -1.8 0 0.0 0 0.0 14 60
147 B 147 GLN Q E E BFG - 134 155 -142.1 131.5 177.4 -178.8 7.8 173.4 155 -2.5 155 -2.4 0 0.0 0 0.0 12 66
148 B 148 SER S E E BFG - 133 154 -128.7 137.8 -178.8 -165.6 12.4 171.3 133 -1.1 133 -2.6 0 0.0 0 0.0 14 63
149 B 149 ASP D e > T - 0 0 -117.2 179.3 -179.8 -71.5 43.0 126.9 153 -1.9 152 -3.0 0 0.0 0 0.0 13 63
150 B 150 PRO P T T 3 TS+ 0 0 -37.5 -45.2 -179.0 62.5 124.0 37.7 0 0.0 0 0.0 0 0.0 0 0.0 16 61
151 B 151 SER S T T 3 TS- 0 0 -58.8 -22.5 -178.7 -115.4 113.8 43.0 0 0.0 0 0.0 0 0.0 0 0.0 10 49
152 B 152 GLY G S t < TS+ 0 0 95.3 8.5 178.4 132.2 74.3 56.6 149 -3.0 0 0.0 0 0.0 0 0.0 13 48
153 B 153 ALA A e - 0 0 -93.5 145.4 -178.8 -166.4 36.5 135.5 0 0.0 149 -1.9 0 0.0 0 0.0 9 40
154 B 154 TYR Y E E BG - 148 0 -132.5 159.9 178.7 -171.9 10.3 154.5 0 0.0 0 0.0 0 0.0 0 0.0 11 43
155 B 155 PHE F E E BG - 147 0 -147.1 156.9 178.1 -120.9 24.9 167.9 147 -2.4 147 -2.5 0 0.0 0 0.0 7 37
156 B 156 ALA A E E BG - 146 0 -102.0 127.8 -179.4 -166.4 32.6 152.3 0 0.0 0 0.0 0 0.0 0 0.0 8 43
157 B 157 TRP W e - 0 0 -116.6 151.0 176.7 -151.2 32.5 149.4 145 -1.7 0 0.0 0 0.0 0 0.0 10 48
158 B 158 LYS K S e S- 0 0 -83.8 -22.4 178.5 -30.4 93.0 45.3 0 0.0 38 -3.8 0 0.0 0 0.0 10 50
159 B 159 ALA A E E AA S+ 37 0 174.6 152.4 -179.9 148.7 76.9 148.0 0 0.0 0 0.0 0 0.0 0 0.0 10 65
160 B 160 THR T E E AA - 36 0 -174.2 -174.8 -179.6 -125.0 27.2 166.7 36 -2.1 36 -2.4 0 0.0 0 0.0 11 63
161 B 161 ALA A E E AA - 35 0 -150.0 156.8 179.6 -170.9 12.8 167.0 0 0.0 0 0.0 0 0.0 0 0.0 12 70
162 B 162 MET M E E AA + 34 0 -147.7 154.2 -178.9 41.3 50.4 166.3 34 -1.6 34 -2.3 0 0.0 0 0.0 15 66
163 B 163 GLY G S t > TS+ 0 0 106.8 -156.0 179.9 7.4 102.0 139.4 0 0.0 166 -1.5 0 0.0 0 0.0 14 55
164 B 164 LYS K T T 3 TS+ 0 0 -64.9 137.9 179.6 3.7 137.1 112.5 31 -2.2 0 0.0 0 0.0 0 0.0 11 41
165 B 165 ASN N T h > 3 TS+ 0 0 58.7 26.0 180.0 141.8 83.2 40.1 0 0.0 169 -4.0 0 0.0 0 0.0 10 37
166 B 166 TYR Y H H > < TS+ 0 0 -66.6 -24.6 179.1 58.2 70.2 37.8 163 -1.5 170 -1.3 0 0.0 0 0.0 12 50
167 B 167 VAL V H H > TS+ 0 0 -67.7 -46.0 179.9 33.8 114.7 21.5 0 0.0 171 -1.8 0 0.0 0 0.0 9 35
168 B 168 ASN N H H > TS+ 0 0 -76.5 -39.7 180.0 57.9 115.4 30.1 0 0.0 172 -2.7 0 0.0 0 0.0 7 32
169 B 169 GLY G H H X TS+ 0 0 -62.0 -27.1 179.8 46.4 109.6 38.4 165 -4.0 173 -1.2 0 0.0 0 0.0 15 45
170 B 170 LYS K H H X TS+ 0 0 -78.1 -60.8 179.7 46.6 111.9 14.1 166 -1.3 174 -3.1 0 0.0 0 0.0 10 40
171 B 171 THR T H H < TS+ 0 0 -47.4 -43.1 179.0 57.6 109.7 28.6 167 -1.8 0 0.0 0 0.0 0 0.0 8 33
172 B 172 PHE F H H X > TS+ 0 0 -53.2 -53.0 179.7 36.6 114.0 18.2 168 -2.7 176 -4.2 0 0.0 175 -1.2 9 36
173 B 173 LEU L H H X 3 TS+ 0 0 -70.1 -27.2 -179.9 81.6 98.3 37.8 169 -1.2 177 -0.6 0 0.0 0 0.0 12 44
174 B 174 GLU E H H < 3 TS- 0 0 -54.2 -7.6 179.7 -3.7 125.3 52.5 170 -3.1 0 0.0 0 0.0 0 0.0 7 32
175 B 175 LYS K H H 4 < TS+ 0 0 -150.6 -43.4 -178.5 83.6 115.0 65.1 172 -1.2 0 0.0 0 0.0 0 0.0 7 25
176 B 176 ARG R H H < TS+ 0 0 -59.2 13.9 179.1 10.4 108.1 72.9 172 -4.2 0 0.0 0 0.0 0 0.0 7 34
177 B 177 TYR Y h < T - 0 0 178.7 158.9 -179.9 -174.2 64.8 156.8 173 -0.6 0 0.0 0 0.0 0 0.0 8 40
178 B 178 ASN N t > T - 0 0 -155.8 175.7 -179.2 -59.3 37.1 159.6 0 0.0 181 -0.8 0 0.0 0 0.0 7 36
179 B 179 GLU E T T 3 TS+ 0 0 -50.0 -177.8 178.8 50.7 104.3 73.1 0 0.0 0 0.0 0 0.0 0 0.0 8 34
180 B 180 ASP D T T 3 TS+ 0 0 64.4 -8.6 178.1 145.4 73.9 69.0 0 0.0 0 0.0 0 0.0 0 0.0 7 26
181 B 181 LEU L t < T - 0 0 -58.1 130.5 179.9 -135.6 45.0 113.3 178 -0.8 0 0.0 0 0.0 0 0.0 11 31
182 B 182 GLU E h > T - 0 0 -78.9 -171.4 -179.3 -78.4 30.4 93.1 0 0.0 186 -2.2 0 0.0 0 0.0 10 30
183 B 183 LEU L H H > > TS+ 0 0 -51.2 -95.3 -179.0 31.4 124.3 19.4 0 0.0 187 -1.4 0 0.0 186 -1.2 10 46
184 B 184 GLU E H H > 3 TS+ 0 0 -40.5 -23.4 179.8 64.1 117.1 48.6 0 0.0 188 -1.4 0 0.0 0 0.0 6 43
185 B 185 ASP D H H > 3 TS+ 0 0 -68.6 -55.3 179.7 45.1 101.3 15.2 0 0.0 189 -2.2 0 0.0 0 0.0 8 43
186 B 186 ALA A H H X < TS+ 0 0 -58.9 -30.5 179.8 58.9 109.9 35.9 182 -2.2 190 -0.5 183 -1.2 0 0.0 14 54
187 B 187 ILE I H H X TS+ 0 0 -66.7 -40.3 -179.7 45.4 107.1 27.0 183 -1.4 191 -2.1 0 0.0 0 0.0 10 60
188 B 188 HIS H H H X TS+ 0 0 -68.0 -52.7 179.7 50.0 111.4 15.8 184 -1.4 192 -2.0 0 0.0 0 0.0 11 53
189 B 189 THR T H H X TS+ 0 0 -61.7 -10.5 179.4 52.6 112.7 51.8 185 -2.2 193 -1.2 0 0.0 0 0.0 10 54
190 B 190 ALA A H H X TS+ 0 0 -90.7 -48.3 179.8 44.9 107.9 28.1 186 -0.5 194 -1.2 0 0.0 0 0.0 14 68
191 B 191 ILE I H H X TS+ 0 0 -66.9 -22.7 179.5 52.7 115.8 41.2 187 -2.1 195 -1.7 0 0.0 0 0.0 10 66
192 B 192 LEU L H H X TS+ 0 0 -76.3 -52.7 179.8 50.9 104.4 18.4 188 -2.0 196 -1.3 0 0.0 0 0.0 8 59
193 B 193 THR T H H < TS+ 0 0 -56.3 -22.8 179.1 55.7 110.1 40.3 189 -1.2 0 0.0 0 0.0 0 0.0 12 52
194 B 194 LEU L H H X > TS+ 0 0 -72.8 -53.2 179.8 51.3 102.4 16.7 190 -1.2 198 -2.0 0 0.0 197 -0.9 15 63
195 B 195 LYS K H H < 3 TS+ 0 0 -56.9 -20.2 -179.7 88.8 86.0 45.8 191 -1.7 0 0.0 0 0.0 0 0.0 9 50
196 B 196 GLU E T h < 3 TS+ 0 0 -63.5 12.3 180.0 5.3 116.4 71.2 192 -1.3 0 0.0 0 0.0 0 0.0 7 42
197 B 197 SER S T T 4 < TS+ 0 0 -162.7 -32.1 -179.9 123.4 94.1 74.8 194 -0.9 199 -0.6 0 0.0 0 0.0 9 41
198 B 198 PHE F t < T - 0 0 -48.6 94.4 179.6 -152.3 52.8 103.2 194 -2.0 0 0.0 0 0.0 0 0.0 8 42
199 B 199 GLU E + 0 0 -76.2 128.1 179.7 18.4 56.0 127.0 197 -0.6 0 0.0 0 0.0 0 0.0 6 28
200 B 200 GLY G S S S- 0 0 117.7 -161.1 179.6 -26.5 113.1 141.1 0 0.0 202 -1.1 0 0.0 0 0.0 4 24
201 B 201 GLN Q - 0 0 -97.9 85.1 -179.3 -150.8 60.1 137.4 0 0.0 203 -1.2 0 0.0 0 0.0 5 26
202 B 202 MET M + 0 0 -60.3 93.1 -179.9 162.2 32.9 112.5 200 -1.1 0 0.0 0 0.0 0 0.0 10 39
203 B 203 THR T - 0 0 -97.9 -159.7 -179.2 -81.4 56.0 93.1 201 -1.2 0 0.0 0 0.0 0 0.0 8 39
204 B 204 GLU E S S S+ 0 0 -88.0 1.6 179.3 43.6 129.8 67.9 0 0.0 0 0.0 0 0.0 0 0.0 11 43
205 B 205 ASP D S S S+ 0 0 -123.6 -1.2 179.0 66.8 101.7 72.0 0 0.0 0 0.0 0 0.0 0 0.0 11 46
206 B 206 ASN N S e S+ 0 0 -94.7 -10.4 179.4 38.0 109.2 58.9 0 0.0 49 -1.4 0 0.0 0 0.0 12 48
207 B 207 ILE I E E AC - 48 0 -136.1 168.8 179.4 -161.8 61.4 150.9 0 0.0 0 0.0 0 0.0 0 0.0 12 62
208 B 208 GLU E E E AC - 47 0 -152.0 133.5 -178.4 -173.2 14.6 164.9 47 -1.2 47 -1.6 0 0.0 0 0.0 16 60
209 B 209 VAL V E E AC - 46 0 -137.6 149.6 179.1 -173.5 9.6 167.6 0 0.0 220 -3.1 0 0.0 0 0.0 12 70
210 B 210 GLY G E E ACH - 45 219 -136.5 152.5 179.8 -154.8 9.6 164.1 45 -2.5 45 -2.9 0 0.0 0 0.0 13 68
211 B 211 ILE I E E ACH - 44 218 -129.4 150.9 179.6 -157.3 4.3 161.1 218 -2.3 218 -2.2 0 0.0 0 0.0 12 65
212 B 212 CYS C E E ACH + 43 217 -131.5 97.5 178.9 165.9 21.6 149.5 43 -3.1 43 -1.1 0 0.0 0 0.0 18 59
213 B 213 ASN N E E A H> T - 0 216 -101.8 173.7 179.9 -86.8 58.5 122.1 216 -1.4 215 -1.8 0 0.0 216 -0.9 12 47
214 B 214 GLU E T T 3 TS+ 0 0 -73.3 39.8 179.1 62.8 123.9 92.7 0 0.0 0 0.0 0 0.0 0 0.0 11 35
215 B 215 ALA A T T 3 TS- 0 0 -153.7 38.0 179.6 -63.4 119.0 95.7 213 -1.8 0 0.0 0 0.0 0 0.0 7 31
216 B 216 GLY G E E AH < T - 213 0 100.0 166.4 179.1 -88.2 53.5 100.2 213 -0.9 213 -1.4 0 0.0 0 0.0 10 39
217 B 217 PHE F E E AH + 212 0 -116.0 142.3 179.5 159.6 47.3 156.7 69 -2.1 0 0.0 0 0.0 0 0.0 14 49
218 B 218 ARG R E E AH - 211 0 -157.6 166.1 179.8 -111.9 37.8 169.7 211 -2.2 211 -2.3 0 0.0 0 0.0 9 41
219 B 219 ARG R E E AH - 210 0 -101.2 140.6 179.8 -121.0 36.5 143.7 0 0.0 0 0.0 0 0.0 0 0.0 10 50
220 B 220 LEU L e - 0 0 -85.1 141.3 -179.5 -118.9 28.3 130.0 209 -3.1 0 0.0 0 0.0 0 0.0 11 47
221 B 221 THR T h > T - 0 0 -74.3 162.1 179.7 -102.4 28.3 105.4 0 0.0 225 -1.5 0 0.0 0 0.0 6 34
222 B 222 PRO P H H > TS+ 0 0 -53.6 -28.6 179.2 57.7 123.1 34.9 0 0.0 226 -3.5 0 0.0 0 0.0 8 37
223 B 223 THR T H H > TS+ 0 0 -63.6 -73.9 179.7 41.5 106.1 2.9 0 0.0 227 -2.3 0 0.0 0 0.0 8 24
224 B 224 GLU E H H > TS+ 0 0 -48.0 -18.7 179.2 51.9 119.8 46.7 0 0.0 228 -1.5 0 0.0 0 0.0 9 32
225 B 225 VAL V H H X TS+ 0 0 -83.6 -54.8 179.1 51.5 103.3 21.6 221 -1.5 229 -2.0 0 0.0 0 0.0 12 45
226 B 226 LYS K H H X TS+ 0 0 -50.0 -32.8 179.9 53.4 113.1 33.6 222 -3.5 230 -1.0 0 0.0 0 0.0 10 30
227 B 227 ASP D H H < > TS+ 0 0 -66.5 -74.6 -179.7 45.0 105.2 1.8 223 -2.3 230 -2.1 0 0.0 0 0.0 10 27
228 B 228 TYR Y H H X > TS+ 0 0 -41.8 -27.3 -179.4 69.6 106.5 40.6 224 -1.5 232 -0.9 0 0.0 231 -0.5 10 40
229 B 229 LEU L H H < 3 TS+ 0 0 -60.0 -46.4 -179.5 74.1 77.2 25.5 225 -2.0 231 -2.6 0 0.0 0 0.0 11 40
230 B 230 ALA A T h < < TS- 0 0 -60.2 30.1 179.8 -92.3 127.7 83.0 227 -2.1 0 0.0 226 -1.0 0 0.0 7 26
231 B 231 ALA A T T 4 < TS+ 0 0 60.6 35.7 179.5 26.0 106.4 33.9 229 -2.6 0 0.0 228 -0.5 0 0.0 7 27
232 B 232 ILE I t < T 0 0 -177.3 -133.8 179.2 999.9 999.9 138.2 228 -0.9 0 0.0 0 0.0 0 0.0 7 22
233 B 233 ALA A 0 0 77.7 999.9 999.9 999.9 999.9 99.9 0 0.0 0 0.0 0 0.0 0 0.0 7 25
1iruB.pdb
1IRU HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SBS TTS HHHHHHHHHHHTS EEEEE SS EEEEEE SSS STT SSEESSSSEEEEEEE HHHHHHHHHHHHHHHHHHHHHH Kabs/Sand
chirality +---+--++---+-+--++++++++++++---------+----++-+++++-++--+++--+--+--++--+--++-+++++++++++++++++++++- chirality
bends S S SSS SSSSSSSSSSSSS SS SSS SSS SS SSSS SS SSSSSSSSSSSSSSSSSSSSSS bends
turns TTTT TTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< >33< >33<>33< >33< >33< 3-turns
bridge-2 BBBBB CCCCCC EEEEEEE bridge-2
bridge-1 A AAAA BBBBB DD DD bridge-1
sheets AAAAA AAAAAA BB BBBBBBB sheets
4-turns >>>>XXXXX<<<< >>>>XXXXXXXXXXXXXXXX<<< 4-turns
summary SBS tTTt hHHHHHHHHHHHht eEEEEEeSSeEEEEEEe SSS tTTt SSEEeSSeEEEEEEEhHHHHHHHHHHHHHHHHHHHHHH summary
sequence AERGYSFSLTTFSPSGKLVQIEYALAAVAGGAPSVGIKAANGVVLATEKKQKSILYDERSVHKVEPITKHIGLVYSGMGPDYRVLVHRARKLAQQYYLVY sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand SS HHHHHHHHHHHHHHTTTSBT SEEEEEEEE SSSEEEEEE TTS EEE SEEEESTTHHHHHHHHHHH TT HHHHHHHHHHHHHTT S Kabs/Sand
chirality +----+++++++++++++++++-++----+-----+-+--+---+----+-+------+--++++++++++++-++--++--+++++++++++++++-+- chirality
bends SS SSSSSSSSSSSSSSSSSSSS S SSS SSS SS SSSSSSSSSSSSSS SS SSSSSSSSSSSSSSS S bends
turns T TTTTTTTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< >>3<<>33< >33< >33< >33< >33< >33< >33< 3-turns
bridge-2 FFFFFF GGG bridge-2
bridge-1 A EEEEEEE FFFFFF GGG AAAA bridge-1
sheets BBBBBBBB BBBBBB BBB AAAA sheets
4-turns < >>>>XXXXXXXX<>>>XX>>>XXXXXXX33< >>3<< 3-turns
bridge-2 HHHH bridge-2
bridge-1 CCCCCC HHHH bridge-1
sheets AAAAAAA AAAA sheets
4-turns >>>>XX