Secondary structure calculation program - copyright by David Keith Smith, 1989
1iruJ.pdb
1IRU HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 204
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 J 2 SER S 0 0 999.9 148.1 -178.4 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 4 21
2 J 3 ILE I t > T + 0 0 -64.9 -45.3 -179.4 58.5 999.9 25.6 0 0.0 5 -1.7 0 0.0 0 0.0 6 28
3 J 4 MET M T T 3 TS+ 0 0 -54.8 -39.8 -179.3 48.4 106.2 32.8 0 0.0 0 0.0 0 0.0 0 0.0 12 40
4 J 5 SER S T T 3 TS+ 0 0 -91.2 21.4 -179.4 102.1 81.0 80.3 0 0.0 0 0.0 0 0.0 0 0.0 13 43
5 J 6 TYR Y S t < TS+ 0 0 -69.5 -43.9 179.3 19.4 98.8 22.5 2 -1.7 30 -2.2 0 0.0 0 0.0 11 35
6 J 7 ASN N S S S- 0 0 -101.2 -8.6 -179.4 -145.4 103.7 60.0 0 0.0 28 -1.0 0 0.0 0 0.0 13 51
7 J 8 GLY G + 0 0 65.9 178.7 179.2 150.8 31.9 91.9 0 0.0 0 0.0 0 0.0 0 0.0 16 58
8 J 9 GLY G e - 0 0 136.4 155.0 179.8 -135.3 31.2 120.0 0 0.0 140 -2.5 0 0.0 0 0.0 18 73
9 J 10 ALA A E E AA - 139 0 -144.9 144.9 -179.5 -178.1 14.2 176.2 0 0.0 24 -1.5 0 0.0 0 0.0 16 75
10 J 11 VAL V E E AAB + 138 23 -145.1 142.5 -177.6 178.8 5.4 177.0 138 -2.6 138 -1.9 0 0.0 0 0.0 15 79
11 J 12 MET M E E AAB - 137 22 -148.4 148.3 178.9 -165.7 11.2 176.6 22 -2.4 22 -2.3 0 0.0 0 0.0 15 80
12 J 13 ALA A E E AAB - 136 21 -135.4 140.4 -179.2 -167.4 10.1 174.6 136 -2.2 136 -1.7 0 0.0 0 0.0 17 77
13 J 14 MET M E E AAB - 135 20 -131.8 150.8 -178.2 -134.4 15.0 162.0 20 -2.1 20 -2.2 0 0.0 15 -0.5 14 71
14 J 15 LYS K E E A B + 0 19 -109.2 119.6 178.6 172.2 25.6 153.7 134 -2.7 0 0.0 0 0.0 0 0.0 13 61
15 J 16 GLY G e - 0 0 -101.6 -154.2 179.9 -80.8 49.1 93.1 18 -1.8 0 0.0 13 -0.5 0 0.0 15 48
16 J 17 LYS K S S S- 0 0 -77.7 -63.8 178.9 -12.6 115.3 11.5 157 -1.8 0 0.0 0 0.0 0 0.0 10 39
17 J 18 ASN N S e S+ 0 0 -129.8 36.4 -179.9 66.5 130.6 99.5 0 0.0 191 -0.8 0 0.0 0 0.0 10 40
18 J 19 CYS C E E A C - 0 190 -147.5 171.0 179.2 -150.5 61.2 155.2 0 0.0 15 -1.8 0 0.0 0 0.0 14 55
19 J 20 VAL V E E ABC - 14 189 -149.3 148.7 -179.9 -156.2 6.0 173.6 189 -1.5 189 -3.3 0 0.0 0 0.0 19 67
20 J 21 ALA A E E ABC + 13 188 -128.1 155.2 180.0 178.1 9.6 155.6 13 -2.2 13 -2.1 0 0.0 0 0.0 16 76
21 J 22 ILE I E E ABC + 12 187 -156.7 126.9 -178.9 175.5 8.8 158.4 187 -1.8 187 -1.6 0 0.0 0 0.0 15 77
22 J 23 ALA A E E ABC - 11 186 -134.9 161.6 -179.3 -176.3 5.8 157.5 11 -2.3 11 -2.4 0 0.0 0 0.0 16 78
23 J 24 ALA A E E ABC - 10 185 -155.6 147.1 178.1 -110.8 29.7 171.5 185 -1.5 185 -1.7 0 0.0 0 0.0 15 77
24 J 25 ASP D E E A C - 0 184 -66.8 -178.7 -178.4 -139.2 25.0 94.7 9 -1.5 0 0.0 0 0.0 0 0.0 15 73
25 J 26 ARG R e + 0 0 -125.5 -1.9 -179.3 121.6 55.9 63.1 181 -1.8 38 -1.8 183 -1.2 0 0.0 17 63
26 J 27 ARG R - 0 0 -69.0 136.7 175.5 -171.7 36.4 112.4 181 -1.7 0 0.0 0 0.0 0 0.0 17 55
27 J 28 PHE F E E BD + 35 0 -126.9 103.6 179.9 155.9 26.8 160.3 35 -1.9 34 -2.2 0 0.0 35 -1.8 14 49
28 J 29 GLY G E E BD - 33 0 -130.1 166.8 177.5 -135.5 44.8 148.0 6 -1.0 30 -0.5 0 0.0 0 0.0 13 41
29 J 30 ILE I E E BD > TS- 32 0 -123.2 92.0 -179.0 -56.6 76.0 147.6 32 -2.4 32 -1.1 0 0.0 0 0.0 9 30
30 J 31 GLN Q T T 3 TS- 0 0 74.7 -119.6 -178.7 -6.1 125.9 129.0 5 -2.2 0 0.0 28 -0.5 0 0.0 9 27
31 J 32 ALA A T T 3 TS+ 0 0 -74.6 -33.3 -176.3 88.1 118.7 30.6 0 0.0 0 0.0 0 0.0 0 0.0 6 25
32 J 33 GLN Q E E BD < T - 29 0 -79.1 125.5 176.5 -142.6 66.5 121.5 29 -1.1 29 -2.4 0 0.0 0 0.0 6 25
33 J 34 LEU L E E BD + 28 0 -72.6 151.0 177.4 171.8 22.6 118.5 0 0.0 0 0.0 0 0.0 0 0.0 9 30
34 J 35 VAL V E E B* + 0 0 -128.1 -36.4 -177.0 13.9 62.5 55.3 27 -2.2 0 0.0 0 0.0 0 0.0 8 27
35 J 36 THR T E E BD - 27 0 -145.2 151.4 -179.8 -165.4 42.6 167.6 27 -1.8 27 -1.9 0 0.0 0 0.0 9 28
36 J 37 THR T S S S+ 0 0 -110.2 -15.9 -178.4 61.8 87.2 56.1 0 0.0 0 0.0 0 0.0 0 0.0 10 34
37 J 38 ASP D + 0 0 -109.2 56.8 -179.2 151.1 67.6 116.8 0 0.0 39 -0.7 0 0.0 0 0.0 7 33
38 J 39 PHE F - 0 0 -97.5 116.9 -179.7 -139.4 38.5 143.7 25 -1.8 0 0.0 0 0.0 0 0.0 8 43
39 J 40 GLN Q + 0 0 -73.2 132.1 179.6 157.5 34.5 120.7 37 -0.7 0 0.0 0 0.0 0 0.0 6 53
40 J 41 LYS K e + 0 0 -131.5 -4.8 179.4 71.6 58.4 70.2 0 0.0 52 -3.3 0 0.0 0 0.0 10 62
41 J 42 ILE I E E CE - 51 0 -118.2 129.5 -178.5 -165.4 65.5 165.0 0 0.0 0 0.0 0 0.0 0 0.0 10 67
42 J 43 PHE F E E CE - 50 0 -123.4 139.6 179.7 -120.9 22.0 159.3 50 -3.6 50 -2.5 0 0.0 0 0.0 9 57
43 J 44 PRO P E E CE + 49 0 -73.4 124.4 179.2 176.5 26.7 125.7 0 0.0 0 0.0 0 0.0 0 0.0 8 52
44 J 45 MET M e - 0 0 -123.2 49.9 -178.5 -43.1 68.8 112.3 48 -2.5 0 0.0 0 0.0 0 0.0 9 54
45 J 46 GLY G S t > TS- 0 0 108.3 165.3 179.6 -48.9 91.3 108.0 0 0.0 48 -1.4 0 0.0 0 0.0 8 47
46 J 47 ASP D T T 3 TS+ 0 0 -74.1 134.4 -179.2 11.2 128.7 122.6 0 0.0 0 0.0 0 0.0 0 0.0 7 45
47 J 48 ARG R T e 3 TS+ 0 0 71.9 19.2 178.6 92.7 115.0 46.8 0 0.0 111 -3.0 0 0.0 0 0.0 12 52
48 J 49 LEU L E E C F< T + 0 110 -147.1 116.8 179.9 166.2 47.1 156.7 45 -1.4 44 -2.5 0 0.0 0 0.0 12 66
49 J 50 TYR Y E E CEF - 43 109 -130.8 151.0 178.1 -151.5 20.1 161.4 109 -2.7 109 -2.6 0 0.0 0 0.0 14 67
50 J 51 ILE I E E CEF - 42 108 -123.0 136.5 179.9 -155.2 8.5 166.7 42 -2.5 42 -3.6 0 0.0 52 -0.5 12 79
51 J 52 GLY G E E CEF - 41 107 -115.8 124.4 -178.4 -161.5 8.2 163.2 107 -4.1 107 -2.2 0 0.0 53 -0.5 15 71
52 J 53 LEU L e + 0 0 -112.3 126.1 178.8 175.8 11.0 154.9 40 -3.3 0 0.0 50 -0.5 0 0.0 13 76
53 J 54 ALA A + 0 0 -113.5 174.1 178.2 46.7 41.6 128.5 51 -0.5 0 0.0 0 0.0 0 0.0 15 70
54 J 55 GLY G S S S+ 0 0 103.4 -148.8 -178.4 22.5 94.1 135.5 0 0.0 0 0.0 0 0.0 0 0.0 17 58
55 J 56 LEU L h > T - 0 0 -68.3 119.8 -177.7 -136.6 68.1 118.4 103 -2.5 59 -1.9 0 0.0 0 0.0 14 49
56 J 57 ALA A H H > TS+ 0 0 -44.1 -49.4 -179.3 52.5 98.2 35.6 0 0.0 60 -2.4 0 0.0 0 0.0 9 54
57 J 58 THR T H H > TS+ 0 0 -58.9 -48.0 -178.7 42.7 113.4 20.9 0 0.0 61 -2.9 0 0.0 0 0.0 6 34
58 J 59 ASP D H H > TS+ 0 0 -71.0 -25.3 176.8 60.4 108.5 39.3 0 0.0 62 -3.6 0 0.0 0 0.0 12 48
59 J 60 VAL V H H X TS+ 0 0 -60.4 -59.4 -180.0 37.1 113.2 6.5 55 -1.9 63 -2.1 0 0.0 0 0.0 14 57
60 J 61 GLN Q H H X TS+ 0 0 -58.5 -46.4 -179.1 45.7 122.1 23.1 56 -2.4 64 -2.7 0 0.0 0 0.0 8 38
61 J 62 THR T H H X TS+ 0 0 -66.1 -49.9 179.9 49.5 110.9 19.1 57 -2.9 65 -2.9 0 0.0 0 0.0 8 35
62 J 63 VAL V H H X TS+ 0 0 -57.8 -36.1 179.7 47.7 115.2 27.7 58 -3.6 66 -1.3 0 0.0 0 0.0 9 53
63 J 64 ALA A H H X TS+ 0 0 -68.6 -52.7 179.6 45.4 113.2 17.0 59 -2.1 67 -2.2 0 0.0 0 0.0 11 49
64 J 65 GLN Q H H X TS+ 0 0 -58.3 -45.2 -179.8 46.1 115.8 24.5 60 -2.7 68 -2.1 0 0.0 0 0.0 8 34
65 J 66 ARG R H H X TS+ 0 0 -69.8 -27.3 179.5 53.4 111.5 36.0 61 -2.9 69 -1.6 0 0.0 0 0.0 8 35
66 J 67 LEU L H H X TS+ 0 0 -73.8 -35.5 178.8 51.1 106.8 30.7 62 -1.3 70 -2.6 0 0.0 0 0.0 10 50
67 J 68 LYS K H H X TS+ 0 0 -63.2 -50.5 178.3 58.5 104.5 17.3 63 -2.2 71 -3.2 0 0.0 0 0.0 9 42
68 J 69 PHE F H H X TS+ 0 0 -41.3 -56.3 -178.9 38.7 113.2 22.4 64 -2.1 72 -1.7 0 0.0 0 0.0 8 26
69 J 70 ARG R H H X TS+ 0 0 -67.0 -38.3 -179.7 55.0 113.5 30.5 65 -1.6 73 -2.1 0 0.0 0 0.0 8 35
70 J 71 LEU L H H X TS+ 0 0 -63.8 -41.7 -179.0 50.4 107.1 26.0 66 -2.6 74 -1.8 0 0.0 0 0.0 11 41
71 J 72 ASN N H H X TS+ 0 0 -63.3 -52.0 -179.7 44.8 111.9 16.0 67 -3.2 75 -1.4 0 0.0 0 0.0 8 29
72 J 73 LEU L H H X TS+ 0 0 -58.6 -42.2 -180.0 57.3 109.5 25.5 68 -1.7 76 -2.7 0 0.0 0 0.0 8 22
73 J 74 TYR Y H H X TS+ 0 0 -54.1 -43.4 -179.2 45.2 109.7 24.5 69 -2.1 77 -2.5 0 0.0 0 0.0 9 28
74 J 75 GLU E H H < TS+ 0 0 -74.8 -20.9 178.6 50.9 112.6 44.9 70 -1.8 0 0.0 0 0.0 0 0.0 11 25
75 J 76 LEU L H H < TS+ 0 0 -85.5 -30.6 178.5 38.0 117.7 37.3 71 -1.4 0 0.0 0 0.0 0 0.0 8 16
76 J 77 LYS K H H < TS+ 0 0 -81.3 -60.0 176.9 51.9 117.0 18.4 72 -2.7 0 0.0 0 0.0 0 0.0 6 13
77 J 78 GLU E S h < TS- 0 0 -65.6 160.1 179.7 -127.6 93.4 111.2 73 -2.5 0 0.0 0 0.0 0 0.0 6 17
78 J 79 GLY G S S S+ 0 0 -102.8 35.1 -177.2 62.4 77.7 92.1 0 0.0 0 0.0 0 0.0 0 0.0 6 15
79 J 80 ARG R S S S- 0 0 -137.8 -161.2 179.7 -84.8 85.0 122.6 0 0.0 0 0.0 0 0.0 0 0.0 6 25
80 J 81 GLN Q - 0 0 -120.5 123.3 -178.3 -97.7 57.6 170.5 0 0.0 0 0.0 0 0.0 0 0.0 7 33
81 J 82 ILE I - 0 0 -43.6 134.4 177.3 -130.5 31.2 91.2 0 0.0 0 0.0 0 0.0 0 0.0 11 42
82 J 83 LYS K h > > T - 0 0 -87.6 136.1 180.0 -119.8 21.6 137.3 0 0.0 86 -1.9 0 0.0 85 -1.8 8 40
83 J 84 PRO P H H > > TS+ 0 0 -41.6 -59.8 179.6 52.8 112.3 27.0 0 0.0 87 -2.5 0 0.0 86 -0.5 13 54
84 J 85 TYR Y H H > 3 TS+ 0 0 -50.4 -25.6 -179.4 49.3 112.7 39.7 0 0.0 88 -1.2 0 0.0 0 0.0 7 44
85 J 86 THR T H H > < TS+ 0 0 -84.6 -35.9 178.1 51.3 106.4 32.0 82 -1.8 89 -1.3 0 0.0 0 0.0 8 49
86 J 87 LEU L H H X < TS+ 0 0 -66.6 -34.9 179.1 54.2 109.2 29.1 82 -1.9 90 -2.0 83 -0.5 0 0.0 10 58
87 J 88 MET M H H X TS+ 0 0 -62.4 -45.4 179.4 46.2 109.3 21.0 83 -2.5 91 -2.2 0 0.0 0 0.0 11 56
88 J 89 SER S H H X TS+ 0 0 -68.3 -22.4 -180.0 56.6 109.8 43.6 84 -1.2 92 -0.8 0 0.0 0 0.0 9 41
89 J 90 MET M H H X TS+ 0 0 -77.0 -38.0 179.9 42.1 110.1 30.2 85 -1.3 93 -1.8 0 0.0 0 0.0 8 50
90 J 91 VAL V H H X TS+ 0 0 -76.6 -31.8 179.1 59.7 109.3 32.8 86 -2.0 94 -2.3 0 0.0 0 0.0 10 61
91 J 92 ALA A H H X TS+ 0 0 -64.2 -28.4 -179.5 44.7 109.3 36.7 87 -2.2 95 -1.3 0 0.0 0 0.0 13 43
92 J 93 ASN N H H X TS+ 0 0 -81.8 -43.1 -179.7 51.3 111.1 26.2 88 -0.8 96 -0.9 0 0.0 0 0.0 9 38
93 J 94 LEU L H H < TS+ 0 0 -62.2 -38.7 -179.9 44.8 113.7 30.9 89 -1.8 0 0.0 0 0.0 0 0.0 10 44
94 J 95 LEU L H H < > TS+ 0 0 -74.0 -44.0 -179.1 52.2 110.5 23.4 90 -2.3 97 -1.8 0 0.0 0 0.0 13 45
95 J 96 TYR Y H H < > TS+ 0 0 -69.6 -12.4 178.8 74.1 91.9 50.9 91 -1.3 98 -1.5 0 0.0 0 0.0 10 30
96 J 97 GLU E T h < 3 TS+ 0 0 -73.8 -8.1 179.8 47.2 101.0 51.1 92 -0.9 0 0.0 0 0.0 0 0.0 7 27
97 J 98 LYS K T T X TS+ 0 0 -120.3 34.2 -179.4 138.3 73.5 98.3 94 -1.8 100 -1.7 0 0.0 0 0.0 10 27
98 J 99 ARG R T T < TS+ 0 0 -49.0 -39.3 -179.3 39.8 76.1 37.1 95 -1.5 0 0.0 0 0.0 0 0.0 8 22
99 J 100 PHE F T T 3 TS+ 0 0 -109.7 42.8 179.7 21.9 133.8 102.8 0 0.0 0 0.0 0 0.0 0 0.0 4 16
100 J 101 GLY G S t < TS- 0 0 159.6 61.2 -178.7 -172.3 93.2 86.1 97 -1.7 0 0.0 0 0.0 0 0.0 5 20
101 J 102 PRO P - 0 0 -73.6 159.3 177.0 -105.3 29.3 101.4 0 0.0 0 0.0 0 0.0 0 0.0 11 33
102 J 103 TYR Y - 0 0 -78.3 144.1 -179.5 -121.9 36.5 126.7 125 -0.5 104 -1.4 0 0.0 0 0.0 10 43
103 J 104 TYR Y S S S+ 0 0 -95.4 78.0 -179.2 100.5 73.5 125.1 0 0.0 55 -2.5 0 0.0 0 0.0 11 49
104 J 105 THR T - 0 0 -159.4 133.3 179.8 -153.9 54.3 161.3 102 -1.4 0 0.0 0 0.0 0 0.0 13 64
105 J 106 GLU E - 0 0 -113.8 96.3 -179.0 -145.1 31.4 151.1 0 0.0 0 0.0 0 0.0 0 0.0 13 68
106 J 107 PRO P e - 0 0 -62.2 155.0 177.2 -153.6 10.5 94.1 0 0.0 123 -2.0 0 0.0 0 0.0 13 77
107 J 108 VAL V E E CFG - 51 122 -131.9 127.3 -179.4 -160.1 9.7 179.8 51 -2.2 51 -4.1 0 0.0 0 0.0 17 75
108 J 109 ILE I E E CFG + 50 121 -114.3 130.8 179.7 173.1 12.8 160.2 121 -3.1 121 -1.8 0 0.0 0 0.0 15 77
109 J 110 ALA A E E CFG + 49 120 -138.2 128.7 179.5 111.7 21.3 173.3 49 -2.6 49 -2.7 0 0.0 0 0.0 17 75
110 J 111 GLY G E E CFG - 48 119 -176.9 177.0 179.3 -99.9 51.5 175.2 119 -2.5 119 -2.8 0 0.0 0 0.0 13 64
111 J 112 LEU L E E C G - 0 118 -116.9 144.0 179.0 -92.1 50.1 155.3 47 -3.0 0 0.0 0 0.0 0 0.0 17 52
112 J 113 ASP D e > T - 0 0 -51.5 133.6 -179.8 -134.4 31.4 104.7 117 -2.1 115 -1.2 0 0.0 0 0.0 12 40
113 J 114 PRO P T T 3 TS+ 0 0 -65.1 -23.0 -179.9 27.4 105.9 41.4 0 0.0 0 0.0 0 0.0 0 0.0 10 37
114 J 115 LYS K T T 3 TS+ 0 0 -133.2 45.6 -179.9 35.5 127.0 105.0 0 0.0 0 0.0 0 0.0 0 0.0 4 26
115 J 116 THR T S t < TS- 0 0 -177.3 174.1 178.7 -105.3 81.3 163.7 112 -1.2 0 0.0 0 0.0 0 0.0 6 26
116 J 117 PHE F + 0 0 -79.7 -48.2 -178.6 133.8 67.7 23.5 0 0.0 0 0.0 0 0.0 0 0.0 9 31
117 J 118 LYS K e - 0 0 -9.4 105.9 179.0 -145.9 47.8 62.9 0 0.0 112 -2.1 0 0.0 0 0.0 7 38
118 J 119 PRO P E E CG - 111 0 -81.3 147.3 -178.4 -166.2 20.7 127.3 0 0.0 0 0.0 0 0.0 0 0.0 14 55
119 J 120 PHE F E E CG + 110 0 -144.6 130.3 177.3 167.1 16.5 168.6 110 -2.8 110 -2.5 0 0.0 0 0.0 15 59
120 J 121 ILE I E E CG + 109 0 -140.1 147.1 179.9 148.9 8.7 173.7 0 0.0 132 -1.2 0 0.0 0 0.0 17 62
121 J 122 CYS C E E CGH - 108 131 -163.3 167.5 177.7 -150.5 22.7 165.8 108 -1.8 108 -3.1 0 0.0 0 0.0 15 56
122 J 123 SER S E E CGH - 107 130 -140.8 167.5 179.8 -145.2 16.3 154.9 130 -1.9 130 -2.0 0 0.0 0 0.0 14 60
123 J 124 LEU L E E C H - 0 129 -138.4 171.8 178.1 -106.1 16.2 150.9 106 -2.0 0 0.0 0 0.0 0 0.0 13 57
124 J 125 ASP D e > T - 0 0 -82.3 161.3 176.6 -110.2 42.1 116.3 128 -1.4 127 -1.8 0 0.0 0 0.0 10 48
125 J 126 LEU L T T 3 TS+ 0 0 -68.1 -15.0 179.3 49.7 125.8 43.5 0 0.0 102 -0.5 0 0.0 0 0.0 12 51
126 J 127 ILE I T T 3 TS- 0 0 -106.9 16.5 176.0 -94.9 129.1 78.9 0 0.0 0 0.0 0 0.0 0 0.0 12 38
127 J 128 GLY G t < T + 0 0 89.7 12.2 177.6 147.4 68.5 51.5 124 -1.8 0 0.0 0 0.0 0 0.0 12 44
128 J 129 CYS C e - 0 0 -81.9 126.5 -179.6 -143.4 39.0 136.9 0 0.0 124 -1.4 0 0.0 0 0.0 8 37
129 J 130 PRO P E E CH - 123 0 -94.3 157.3 178.9 -166.0 16.7 124.9 0 0.0 0 0.0 0 0.0 0 0.0 11 40
130 J 131 MET M E E CH - 122 0 -141.1 124.0 179.2 -168.9 3.4 169.3 122 -2.0 122 -1.9 0 0.0 0 0.0 7 39
131 J 132 VAL V E E CH + 121 0 -115.9 134.6 179.5 169.7 12.9 160.4 0 0.0 0 0.0 0 0.0 0 0.0 8 40
132 J 133 THR T e - 0 0 -138.9 165.9 179.8 -132.9 38.9 157.3 120 -1.2 0 0.0 0 0.0 0 0.0 8 41
133 J 134 ASP D S S S+ 0 0 -97.8 -2.1 -179.5 34.9 99.7 63.2 0 0.0 0 0.0 0 0.0 0 0.0 7 40
134 J 135 ASP D S e S- 0 0 -112.9 -75.6 -178.9 -39.5 112.6 41.0 0 0.0 14 -2.7 0 0.0 0 0.0 9 48
135 J 136 PHE F E E AA - 13 0 -153.3 171.8 177.4 -151.4 36.1 160.0 0 0.0 0 0.0 0 0.0 0 0.0 12 62
136 J 137 VAL V E E AA - 12 0 -150.9 145.0 -177.9 -161.6 13.2 169.3 12 -1.7 12 -2.2 0 0.0 0 0.0 12 61
137 J 138 VAL V E E AA + 11 0 -129.3 159.1 178.1 176.8 9.2 151.2 0 0.0 0 0.0 0 0.0 0 0.0 13 66
138 J 139 SER S E E AA + 10 0 -161.9 139.5 179.7 51.0 36.9 161.2 10 -1.9 10 -2.6 0 0.0 0 0.0 14 68
139 J 140 GLY G E E AA > TS- 9 0 133.7 -168.4 -179.1 -39.2 95.2 147.6 0 0.0 142 -0.9 0 0.0 0 0.0 14 66
140 J 141 THR T T e 3 TS+ 0 0 -77.4 -1.1 178.2 48.6 129.3 64.2 8 -2.5 0 0.0 0 0.0 0 0.0 13 55
141 J 142 CYS C T h > 3 T + 0 0 -131.3 38.2 178.1 136.3 60.9 95.1 0 0.0 145 -3.0 0 0.0 0 0.0 13 47
142 J 143 ALA A H H > < TS+ 0 0 -47.2 -49.7 -179.0 50.8 78.1 22.6 139 -0.9 146 -2.6 0 0.0 0 0.0 10 49
143 J 144 GLU E H H > TS+ 0 0 -58.6 -49.8 179.3 46.3 110.1 21.1 0 0.0 147 -1.9 0 0.0 0 0.0 6 34
144 J 145 GLN Q H H > TS+ 0 0 -57.7 -49.0 179.8 50.3 114.2 17.2 0 0.0 148 -1.6 0 0.0 0 0.0 11 40
145 J 146 MET M H H X TS+ 0 0 -58.7 -40.3 179.2 52.7 106.3 30.4 141 -3.0 149 -2.1 0 0.0 0 0.0 13 50
146 J 147 TYR Y H H X TS+ 0 0 -63.8 -35.0 -179.5 60.6 104.4 25.6 142 -2.6 150 -2.5 0 0.0 0 0.0 9 39
147 J 148 GLY G H H < TS+ 0 0 -53.7 -55.7 179.7 38.3 109.5 18.2 143 -1.9 0 0.0 0 0.0 0 0.0 9 34
148 J 149 MET M H H X > TS+ 0 0 -59.0 -60.2 -179.3 54.2 114.7 10.9 144 -1.6 151 -2.9 0 0.0 152 -1.0 12 40
149 J 150 CYS C H H X > TS+ 0 0 -45.0 -45.3 -179.3 54.3 103.3 34.6 145 -2.1 153 -1.6 0 0.0 152 -0.6 10 47
150 J 151 GLU E H H < 3 TS+ 0 0 -73.4 2.6 -178.5 36.9 119.2 61.0 146 -2.5 0 0.0 0 0.0 0 0.0 7 30
151 J 152 SER S H H 4 < TS+ 0 0 -131.0 -3.4 -179.7 36.7 122.0 65.5 148 -2.9 0 0.0 0 0.0 0 0.0 6 26
152 J 153 LEU L H H < < TS+ 0 0 -124.5 -18.3 -178.1 103.2 85.6 54.2 148 -1.0 0 0.0 149 -0.6 0 0.0 8 35
153 J 154 TRP W h < T - 0 0 -78.3 131.3 178.5 -170.9 45.4 122.3 149 -1.6 0 0.0 0 0.0 0 0.0 8 40
154 J 155 GLU E - 0 0 -121.0 133.7 -179.6 -116.0 31.5 166.3 0 0.0 0 0.0 0 0.0 0 0.0 5 33
155 J 156 PRO P S S S+ 0 0 -31.3 -60.0 -179.7 27.8 98.4 39.0 0 0.0 0 0.0 0 0.0 0 0.0 7 31
156 J 157 ASN N S S S+ 0 0 -117.2 134.8 -179.2 171.3 71.6 160.3 0 0.0 0 0.0 0 0.0 0 0.0 6 32
157 J 158 MET M - 0 0 -144.5 138.9 177.8 -130.1 29.2 177.2 0 0.0 16 -1.8 0 0.0 0 0.0 10 32
158 J 159 ASP D h > > T - 0 0 -77.1 160.2 180.0 -94.5 47.1 116.0 0 0.0 162 -0.9 0 0.0 161 -0.7 10 33
159 J 160 PRO P H H > 3 TS+ 0 0 -44.6 -40.9 -178.5 48.7 125.2 33.2 0 0.0 163 -2.4 0 0.0 0 0.0 11 42
160 J 161 ASP D H H > 3 TS+ 0 0 -73.6 -35.1 179.4 47.2 110.1 32.7 0 0.0 164 -1.9 0 0.0 0 0.0 7 36
161 J 162 HIS H H H 4 < TS+ 0 0 -84.5 -0.3 177.7 50.5 114.7 63.2 158 -0.7 0 0.0 0 0.0 0 0.0 8 34
162 J 163 LEU L H H X TS+ 0 0 -96.9 -47.7 178.9 49.5 108.8 36.5 158 -0.9 166 -3.2 0 0.0 0 0.0 12 50
163 J 164 PHE F H H X TS+ 0 0 -55.9 -46.8 -179.7 47.1 113.0 23.8 159 -2.4 167 -2.0 0 0.0 0 0.0 11 52
164 J 165 GLU E H H X TS+ 0 0 -68.2 -24.3 179.8 48.3 115.2 39.2 160 -1.9 168 -0.6 0 0.0 0 0.0 8 45
165 J 166 THR T H H > TS+ 0 0 -81.2 -49.9 -179.7 40.8 114.5 20.7 0 0.0 169 -2.1 0 0.0 0 0.0 10 50
166 J 167 ILE I H H X TS+ 0 0 -68.9 -29.2 179.7 57.4 112.8 34.8 162 -3.2 170 -2.0 0 0.0 0 0.0 14 65
167 J 168 SER S H H X TS+ 0 0 -70.1 -29.7 -179.7 45.6 108.8 36.2 163 -2.0 171 -1.2 0 0.0 0 0.0 11 57
168 J 169 GLN Q H H X TS+ 0 0 -80.4 -39.9 179.1 55.1 108.6 27.5 164 -0.6 172 -1.7 0 0.0 0 0.0 9 51
169 J 170 ALA A H H X TS+ 0 0 -56.3 -52.4 179.9 42.2 113.9 16.8 165 -2.1 173 -2.1 0 0.0 0 0.0 12 57
170 J 171 MET M H H X > TS+ 0 0 -57.0 -78.4 -179.4 46.7 112.9 8.8 166 -2.0 174 -2.7 0 0.0 173 -1.1 14 66
171 J 172 LEU L H H < 3 TS+ 0 0 -36.1 -37.4 -179.1 44.4 118.6 42.4 167 -1.2 0 0.0 0 0.0 0 0.0 11 55
172 J 173 ASN N H H < 3 TS+ 0 0 -82.8 -35.1 178.7 41.4 117.6 33.1 168 -1.7 0 0.0 0 0.0 0 0.0 9 48
173 J 174 ALA A H H < X TS+ 0 0 -72.5 -55.8 -179.7 52.4 114.4 13.7 169 -2.1 176 -2.6 170 -1.1 0 0.0 13 51
174 J 175 VAL V G h < > TS+ 0 0 -54.4 -15.0 -179.8 64.4 100.8 51.9 170 -2.7 177 -0.7 0 0.0 0 0.0 15 53
175 J 176 ASP D G G 3 TS+ 0 0 -93.3 4.2 177.7 50.4 99.9 65.7 0 0.0 0 0.0 0 0.0 0 0.0 10 41
176 J 177 ARG R G G < TS+ 0 0 -125.0 24.7 179.4 78.2 99.0 92.7 173 -2.6 0 0.0 0 0.0 0 0.0 7 34
177 J 178 ASP D g X T - 0 0 -136.7 115.1 -178.0 -153.8 67.8 166.2 174 -0.7 180 -1.1 0 0.0 0 0.0 11 49
178 J 179 ALA A T T 3 TS+ 0 0 -64.8 -24.4 -177.8 43.8 92.6 42.9 0 0.0 0 0.0 0 0.0 0 0.0 7 40
179 J 180 VAL V T T 3 TS+ 0 0 -108.0 11.8 177.2 74.4 102.1 74.0 0 0.0 0 0.0 0 0.0 0 0.0 13 54
180 J 181 SER S S t < TS+ 0 0 -121.4 143.5 179.3 41.0 76.9 161.0 177 -1.1 0 0.0 0 0.0 0 0.0 15 62
181 J 182 GLY G + 0 0 135.4 -138.1 -177.7 148.1 21.8 169.0 0 0.0 25 -1.8 0 0.0 26 -1.7 19 61
182 J 183 MET M S S S- 0 0 61.1 35.3 -179.9 -27.2 95.6 33.0 0 0.0 0 0.0 0 0.0 0 0.0 12 46
183 J 184 GLY G e - 0 0 106.9 148.0 178.9 -123.6 67.7 91.8 202 -0.6 25 -1.2 0 0.0 0 0.0 14 50
184 J 185 VAL V E E AC - 24 0 -126.8 152.1 179.3 -157.4 14.3 158.0 0 0.0 199 -0.6 0 0.0 0 0.0 15 59
185 J 186 ILE I E E ACI - 23 198 -128.5 144.3 179.9 -159.8 8.7 164.7 23 -1.7 23 -1.5 0 0.0 0 0.0 12 59
186 J 187 VAL V E E ACI - 22 197 -129.3 149.5 179.4 -163.6 8.2 161.9 197 -2.9 197 -1.3 0 0.0 0 0.0 14 64
187 J 188 HIS H E E ACI - 21 196 -131.3 122.1 178.5 -173.1 5.4 174.4 21 -1.6 21 -1.8 0 0.0 189 -0.5 11 65
188 J 189 ILE I E E ACI - 20 195 -119.8 119.2 -177.8 -160.6 10.5 169.0 195 -2.4 195 -2.6 0 0.0 190 -0.5 13 57
189 J 190 ILE I E E ACI + 19 194 -108.8 124.2 179.8 174.2 12.9 153.8 19 -3.3 19 -1.5 187 -0.5 0 0.0 14 57
190 J 191 GLU E E E AC - 18 0 -123.3 151.5 -179.0 -104.9 48.7 154.4 193 -3.1 0 0.0 188 -0.5 0 0.0 12 44
191 J 192 LYS K S e S+ 0 0 -44.9 -29.6 -178.5 33.7 123.3 38.8 17 -0.8 0 0.0 0 0.0 0 0.0 9 33
192 J 193 ASP D S S S+ 0 0 -98.7 -37.1 -178.3 15.2 123.1 37.1 0 0.0 0 0.0 0 0.0 0 0.0 5 28
193 J 194 LYS K e - 0 0 -139.8 175.1 179.6 -134.3 51.6 148.2 0 0.0 190 -3.1 0 0.0 0 0.0 6 31
194 J 195 ILE I E E AI - 189 0 -130.8 108.4 178.7 -164.0 21.3 163.4 0 0.0 196 -0.6 0 0.0 0 0.0 9 37
195 J 196 THR T E E AI - 188 0 -98.5 124.8 -178.8 -172.7 7.0 149.6 188 -2.6 188 -2.4 0 0.0 197 -0.5 7 36
196 J 197 THR T E E AI + 187 0 -122.7 110.3 -179.7 167.8 9.8 159.6 194 -0.6 0 0.0 0 0.0 0 0.0 8 41
197 J 198 ARG R E E AI - 186 0 -123.9 144.2 176.9 -145.1 29.7 159.6 186 -1.3 186 -2.9 195 -0.5 199 -0.8 7 35
198 J 199 THR T E E AI - 185 0 -107.1 103.0 -178.5 -137.2 32.8 153.2 0 0.0 0 0.0 0 0.0 0 0.0 8 38
199 J 200 LEU L e - 0 0 -54.7 163.8 178.0 -104.7 16.7 87.0 197 -0.8 201 -0.6 184 -0.6 0 0.0 9 40
200 J 201 LYS K + 0 0 -93.5 120.7 -178.0 152.7 58.3 148.3 0 0.0 0 0.0 0 0.0 0 0.0 6 32
201 J 202 ALA A - 0 0 -143.9 174.9 179.8 -71.5 45.8 151.0 199 -0.6 0 0.0 0 0.0 0 0.0 9 35
202 J 203 ARG R - 0 0 -65.0 156.9 179.1 -152.2 28.4 102.4 0 0.0 183 -0.6 0 0.0 0 0.0 8 29
203 J 204 MET M 0 0 -127.0 41.1 176.7 999.9 999.9 102.1 0 0.0 0 0.0 0 0.0 0 0.0 6 35
204 J 205 ASP D 0 0 -138.2 999.9 999.9 999.9 999.9 88.0 0 0.0 0 0.0 0 0.0 0 0.0 4 32
1iruJ.pdb
1IRU HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand TTSS EEEEEE SSEEEEEEE EEETTEEEES EEE STTEEEE S HHHHHHHHHHHHHHHHHHHHHSSS HHHHHHHHHHHHHTTTTS Kabs/Sand
chirality ++++-+--+---+--+--++---+-+---+-++-++-++--+--+++---+++-+++++++++++++++++++++-+----+++++++++++++++++- chirality
bends SSSS SS SSS S SSS S SSSSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSSS bends
turns TTTT TTTT TTTT TTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >>3<< >>3X<3< 3-turns
bridge-2 BBBBB CCCCCCC FFFF bridge-2
bridge-1 AAAAA BBBBB DDD DD*D EEE EEE bridge-1
sheets AAAAAA AAAAAAA BBB BBBB CCC CCCC sheets
4-turns >>>>XXXXXXXXXXXXXXX<<<< >>>>XXXXXXX<<<< 4-turns
summary tTTtS eEEEEEEeSeEEEEEEEe EEETTEEEES eEEEetTeEEEEe ShHHHHHHHHHHHHHHHHHHHHHhSS hHHHHHHHHHHHHHhTTTt summary
sequence SIMSYNGGAVMAMKGKNCVAIAADRRFGIQAQLVTTDFQKIFPMGDRLYIGLAGLATDVQTVAQRLKFRLNLYELKEGRQIKPYTLMSMVANLLYEKRFG sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand S EEEEE TTS EEEEEE TT EEE SSEEEEETTHHHHHHHHHHH SS HHHHHHHHHHHHHHHGGG TTS S EEEEEEESS EEEEE Kabs/Sand
chirality --+----++---++-+--++----+-+---+-+---++-+++++++++++++--++--++++++++++++++++++-++++-------+-++---+---+ chirality
bends S SSS SS SS SS SSSSSSSSSSS SS SSSSSSSSSSSSSSSSSS SSS S SS bends
turns TTTT TTTT TTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >>3<< >33< >33X>3>>>XX>>4XXX>XXXXX<<<< 4-turns
summary S eEEEEEeTTt eEEEEEEeTTteEEEeSeEEEEEehHHHHHHHHHHHh SS hHHHHHHHHHHHHHHHhGGgTTt SeEEEEEEEeSeEEEEEe summary
sequence PYYTEPVIAGLDPKTFKPFICSLDLIGCPMVTDDFVVSGTCAEQMYGMCESLWEPNMDPDHLFETISQAMLNAVDRDAVSGMGVIVHIIEKDKITTRTLK sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand Kabs/Sand
chirality -- chirality
bends bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns 4-turns
summary summary
sequence ARMD sequence