Secondary structure calculation program - copyright by David Keith Smith, 1989
1jmkC.pdb
1JMK HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 222
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 C 2 GLY G t > T 0 0 999.9 -132.6 -180.0 999.9 999.9 999.9 0 0.0 3 -1.3 0 0.0 4 -0.7 4 14
2 C 3 GLY G T T 3 T + 0 0 84.0 -92.6 179.8 17.1 999.9 130.4 0 0.0 0 0.0 0 0.0 0 0.0 4 7
3 C 4 SER S T T 3 TS- 0 0 -80.3 -45.4 179.4 -29.5 136.1 25.2 1 -1.3 0 0.0 0 0.0 0 0.0 4 8
4 C 5 ASP D t < T - 0 0 -169.4 156.9 180.0 -134.8 37.9 166.3 1 -0.7 0 0.0 0 0.0 0 0.0 6 14
5 C 6 GLY G S S S+ 0 0 -90.1 -22.3 179.8 71.1 98.5 45.5 0 0.0 0 0.0 0 0.0 0 0.0 7 25
6 C 7 LEU L S t > TS+ 0 0 -84.7 34.4 179.5 145.3 70.2 93.3 0 0.0 9 -1.1 0 0.0 0 0.0 7 32
7 C 8 GLN Q T T 3 T + 0 0 -76.6 133.5 179.1 13.3 65.8 125.2 0 0.0 0 0.0 0 0.0 0 0.0 5 36
8 C 9 ASP D T e 3 TS+ 0 0 77.0 19.6 178.1 94.9 109.6 48.5 0 0.0 49 -2.3 0 0.0 0 0.0 8 49
9 C 10 VAL V E E AA < T - 48 0 -143.8 144.5 179.0 -162.6 51.6 177.9 6 -1.1 0 0.0 0 0.0 0 0.0 10 52
10 C 11 THR T E E AA - 47 0 -125.5 123.8 -179.4 -145.0 16.9 174.3 47 -2.2 47 -3.0 0 0.0 0 0.0 11 45
11 C 12 ILE I E E AA - 46 0 -94.3 130.1 179.6 -173.4 17.4 140.9 0 0.0 0 0.0 0 0.0 0 0.0 9 44
12 C 13 MET M E E AA + 45 0 -121.3 149.9 -178.6 16.6 65.7 155.1 45 -3.0 45 -1.9 0 0.0 0 0.0 10 40
13 C 14 ASN N S t > TS- 0 0 54.2 53.6 -176.0 -177.7 74.8 17.0 0 0.0 16 -1.8 0 0.0 0 0.0 12 31
14 C 15 GLN Q T T 3 T + 0 0 -61.8 -15.8 -179.9 61.8 68.3 53.1 0 0.0 0 0.0 0 0.0 0 0.0 7 26
15 C 16 ASP D T T 3 TS+ 0 0 -93.6 6.1 179.3 97.0 85.5 67.9 0 0.0 0 0.0 0 0.0 0 0.0 5 20
16 C 17 GLN Q t < T - 0 0 -92.6 159.2 -177.7 -148.8 62.5 124.1 13 -1.8 0 0.0 0 0.0 0 0.0 10 22
17 C 18 GLU E S S S+ 0 0 -96.0 -40.3 -179.3 78.3 72.8 32.7 0 0.0 0 0.0 0 0.0 0 0.0 7 27
18 C 19 GLN Q E E Ab S- 43 0 -76.2 123.4 -178.2 -151.5 71.3 129.0 42 -0.5 44 -3.7 0 0.0 0 0.0 7 39
19 C 20 ILE I E E Ab - 44 0 -104.9 140.2 176.3 -169.4 16.1 141.2 0 0.0 0 0.0 0 0.0 0 0.0 12 48
20 C 21 ILE I E E Ab - 45 0 -121.2 126.9 178.6 -147.2 15.6 173.2 44 -2.6 46 -2.6 0 0.0 22 -0.8 12 70
21 C 22 PHE F E E Abc - 46 75 -98.0 113.2 -176.2 -163.1 22.7 151.5 74 -2.7 76 -2.3 0 0.0 0 0.0 13 76
22 C 23 ALA A E E Abc - 47 76 -107.7 131.0 178.4 -153.8 12.7 148.3 46 -2.1 48 -2.7 20 -0.8 0 0.0 14 69
23 C 24 PHE F E E A c - 0 77 -99.3 135.7 -178.4 -113.0 29.9 145.3 76 -2.9 78 -0.7 0 0.0 0 0.0 17 69
24 C 25 PRO P - 0 0 -66.4 161.6 178.6 -104.6 22.6 92.3 0 0.0 0 0.0 0 0.0 0 0.0 19 71
25 C 26 PRO P t > T - 0 0 -74.6 179.7 -176.3 -75.4 59.7 102.5 0 0.0 28 -2.3 0 0.0 0 0.0 13 68
26 C 27 VAL V T T 3 TS+ 0 0 -53.9 -24.1 179.1 71.3 126.2 46.6 0 0.0 0 0.0 0 0.0 0 0.0 12 63
27 C 28 LEU L T T 3 TS- 0 0 -62.9 -28.2 176.6 -130.9 103.4 34.8 0 0.0 0 0.0 0 0.0 0 0.0 13 62
28 C 29 GLY G t < T + 0 0 97.5 2.1 -178.4 116.0 62.4 64.3 25 -2.3 50 -2.7 0 0.0 30 -0.5 12 62
29 C 30 TYR Y g > T - 0 0 -116.4 125.9 -179.8 -155.7 49.8 155.1 0 0.0 32 -1.7 0 0.0 0 0.0 10 64
30 C 31 GLY G G G > TS+ 0 0 -62.8 -22.9 -179.8 79.8 87.1 43.4 28 -0.5 33 -2.4 0 0.0 0 0.0 15 61
31 C 32 LEU L G G > TS+ 0 0 -59.2 -18.1 179.4 78.7 74.0 44.9 0 0.0 34 -2.0 0 0.0 0 0.0 8 51
32 C 33 MET M G G < TS+ 0 0 -65.2 -11.8 179.7 61.2 86.3 49.8 29 -1.7 0 0.0 0 0.0 0 0.0 8 60
33 C 34 TYR Y G h > < TS+ 0 0 -96.9 8.1 -179.5 102.6 70.9 71.8 30 -2.4 37 -2.5 0 0.0 0 0.0 10 62
34 C 35 GLN Q H H > < TS+ 0 0 -58.3 -44.0 -179.7 44.2 84.9 22.3 31 -2.0 38 -1.0 0 0.0 0 0.0 9 47
35 C 36 ASN N H H > > TS+ 0 0 -68.8 -39.9 177.6 53.6 111.1 23.3 0 0.0 38 -0.7 0 0.0 39 -0.6 9 45
36 C 37 LEU L H H > > TS+ 0 0 -57.7 -41.7 -178.2 60.9 102.2 23.4 0 0.0 39 -1.8 0 0.0 40 -0.5 11 52
37 C 38 SER S H H < > TS+ 0 0 -57.2 -33.5 179.9 58.6 96.2 33.5 33 -2.5 40 -1.1 0 0.0 0 0.0 12 49
38 C 39 SER S H H < < TS+ 0 0 -69.9 -17.5 179.1 51.5 105.3 44.9 34 -1.0 0 0.0 35 -0.7 0 0.0 8 36
39 C 40 ARG R H H < < TS+ 0 0 -94.9 -5.4 178.2 51.8 108.0 62.6 36 -1.8 0 0.0 35 -0.6 0 0.0 8 36
40 C 41 LEU L h < X T + 0 0 -125.7 57.2 -179.2 159.4 68.1 117.6 37 -1.1 43 -2.0 36 -0.5 0 0.0 9 44
41 C 42 PRO P T T 3 T + 0 0 -54.5 -26.9 -179.3 56.4 68.6 45.3 0 0.0 0 0.0 0 0.0 0 0.0 9 32
42 C 43 SER S T e 3 TS+ 0 0 -90.9 8.0 179.7 76.5 98.6 69.4 0 0.0 18 -0.5 0 0.0 0 0.0 8 30
43 C 44 TYR Y E E A b< TS- 0 18 -123.0 139.6 177.8 -137.6 71.9 161.9 40 -2.0 45 -0.6 0 0.0 0 0.0 12 43
44 C 45 LYS K E E A b - 0 19 -91.0 124.7 -179.8 -152.3 25.4 144.9 18 -3.7 20 -2.6 0 0.0 46 -0.5 15 41
45 C 46 LEU L E E AAb - 12 20 -105.2 125.1 176.1 -167.1 15.2 152.0 12 -1.9 12 -3.0 43 -0.6 47 -0.8 14 54
46 C 47 CYS C E E AAb - 11 21 -106.6 98.0 -177.7 -164.7 20.0 154.7 20 -2.6 22 -2.1 44 -0.5 48 -0.7 12 57
47 C 48 ALA A E E AAb - 10 22 -93.2 112.5 -179.7 -152.4 4.1 142.8 10 -3.0 10 -2.2 45 -0.8 0 0.0 15 56
48 C 49 PHE F E E AA - 9 0 -81.4 155.3 173.1 -139.7 6.3 113.6 22 -2.7 0 0.0 46 -0.7 0 0.0 13 64
49 C 50 ASP D e - 0 0 -100.2 164.7 177.2 -86.1 44.9 131.6 8 -2.3 0 0.0 0 0.0 0 0.0 11 63
50 C 51 PHE F - 0 0 -75.6 128.2 178.4 -144.2 38.7 129.1 28 -2.7 52 -0.7 0 0.0 0 0.0 11 61
51 C 52 ILE I - 0 0 -93.8 117.5 -175.9 -162.1 9.4 148.1 0 0.0 0 0.0 0 0.0 0 0.0 6 53
52 C 53 GLU E + 0 0 -74.6 -28.2 -179.9 102.6 54.2 39.4 50 -0.7 0 0.0 0 0.0 0 0.0 8 41
53 C 54 GLU E S t > TS- 0 0 -57.3 151.6 -179.5 -116.3 81.4 97.8 0 0.0 56 -1.4 0 0.0 0 0.0 5 28
54 C 55 GLU E T T 3 TS+ 0 0 -61.6 -26.5 179.7 55.4 114.1 41.1 0 0.0 0 0.0 0 0.0 0 0.0 4 23
55 C 56 ASP D T h > > T + 0 0 -97.8 32.1 -179.6 129.2 68.1 90.8 0 0.0 59 -1.7 0 0.0 58 -0.7 6 22
56 C 57 ARG R H H > < T + 0 0 -54.3 -36.1 -178.6 58.0 67.2 33.3 53 -1.4 60 -2.7 0 0.0 0 0.0 9 39
57 C 58 LEU L H H > 3 TS+ 0 0 -65.9 -36.9 178.7 49.3 105.1 27.1 0 0.0 61 -2.4 0 0.0 0 0.0 9 42
58 C 59 ASP D H H > < TS+ 0 0 -67.4 -35.9 179.5 49.5 112.6 26.9 55 -0.7 62 -1.8 0 0.0 0 0.0 8 35
59 C 60 ARG R H H X TS+ 0 0 -69.2 -41.8 178.8 47.6 111.3 26.6 55 -1.7 63 -2.1 0 0.0 0 0.0 8 37
60 C 61 TYR Y H H X TS+ 0 0 -65.7 -43.9 -179.3 51.0 111.2 20.1 56 -2.7 64 -2.7 0 0.0 0 0.0 9 58
61 C 62 ALA A H H X TS+ 0 0 -60.5 -37.5 179.5 50.8 110.1 27.7 57 -2.4 65 -2.5 0 0.0 0 0.0 11 52
62 C 63 ASP D H H X TS+ 0 0 -66.6 -41.8 179.0 48.2 110.6 25.3 58 -1.8 66 -1.6 0 0.0 0 0.0 8 37
63 C 64 LEU L H H X TS+ 0 0 -65.0 -41.9 -179.8 48.0 113.1 24.1 59 -2.1 67 -2.4 0 0.0 0 0.0 10 45
64 C 65 ILE I H H X TS+ 0 0 -66.0 -40.5 179.8 54.6 108.0 24.6 60 -2.7 68 -2.9 0 0.0 0 0.0 10 54
65 C 66 GLN Q H H < TS+ 0 0 -61.6 -33.5 179.4 43.9 113.1 30.8 61 -2.5 0 0.0 0 0.0 0 0.0 9 38
66 C 67 LYS K H H < TS+ 0 0 -78.0 -38.4 -178.6 44.9 116.6 29.7 62 -1.6 0 0.0 0 0.0 0 0.0 7 32
67 C 68 LEU L H H < TS+ 0 0 -77.0 -31.8 177.7 9.5 136.2 37.5 63 -2.4 0 0.0 0 0.0 0 0.0 6 43
68 C 69 GLN Q h < T + 0 0 -149.0 79.7 -179.5 175.2 68.1 125.0 64 -2.9 0 0.0 0 0.0 0 0.0 9 38
69 C 70 PRO P + 0 0 -59.3 -27.1 -179.4 31.1 67.3 42.2 0 0.0 0 0.0 0 0.0 0 0.0 7 27
70 C 71 GLU E S S S+ 0 0 -132.5 166.5 178.3 37.3 89.9 149.3 0 0.0 0 0.0 0 0.0 0 0.0 5 26
71 C 72 GLY G S S S- 0 0 85.8 168.6 179.8 -39.1 90.4 90.9 0 0.0 0 0.0 0 0.0 0 0.0 7 26
72 C 73 PRO P - 0 0 -67.9 143.4 -178.4 -134.5 60.8 113.7 0 0.0 0 0.0 0 0.0 0 0.0 8 37
73 C 74 LEU L E E A d - 0 99 -105.6 146.0 177.0 -156.3 10.5 140.0 98 -2.4 100 -1.8 0 0.0 101 -1.2 13 53
74 C 75 THR T E E A d - 0 101 -121.0 120.5 179.7 -170.3 15.5 170.9 0 0.0 21 -2.7 0 0.0 0 0.0 12 64
75 C 76 LEU L E E Acd - 21 102 -109.6 159.2 -177.3 -165.6 1.8 140.4 101 -2.3 103 -2.6 0 0.0 0 0.0 14 68
76 C 77 PHE F E E Acd + 22 103 -144.7 145.6 178.4 175.9 7.5 173.2 21 -2.3 23 -2.9 0 0.0 0 0.0 14 72
77 C 78 GLY G E E Acd - 23 104 -151.7 155.6 178.1 -170.8 12.0 173.7 103 -2.4 105 -1.8 0 0.0 0 0.0 18 71
78 C 79 TYR Y E E A d> T - 0 105 -143.4 138.9 179.3 -19.5 67.3 170.3 23 -0.7 81 -2.0 0 0.0 0 0.0 13 72
79 C 80 SER S T h > > TS- 0 0 61.9 -139.1 -179.8 -5.7 138.9 109.9 105 -1.3 82 -2.3 0 0.0 83 -0.5 13 63
80 C 81 ALA A H H > 3 TS+ 0 0 -59.5 -21.1 179.4 75.6 127.7 42.6 0 0.0 84 -1.8 0 0.0 0 0.0 14 66
81 C 82 GLY G H H > < TS+ 0 0 -63.2 -22.4 179.1 64.5 84.1 41.7 78 -2.0 85 -2.5 0 0.0 0 0.0 14 71
82 C 83 CYS C H H > < TS+ 0 0 -66.3 -43.9 179.8 43.8 104.6 21.9 79 -2.3 86 -1.9 0 0.0 0 0.0 17 71
83 C 84 SER S H H X TS+ 0 0 -67.3 -40.1 179.8 50.1 114.5 25.2 79 -0.5 87 -2.3 0 0.0 0 0.0 15 68
84 C 85 LEU L H H X TS+ 0 0 -65.3 -38.5 179.0 51.7 109.2 26.5 80 -1.8 88 -2.5 0 0.0 0 0.0 10 72
85 C 86 ALA A H H X TS+ 0 0 -65.1 -38.0 178.7 50.4 109.3 28.8 81 -2.5 89 -2.2 0 0.0 0 0.0 14 75
86 C 87 PHE F H H X TS+ 0 0 -64.8 -45.0 -179.8 46.5 112.2 21.2 82 -1.9 90 -2.1 0 0.0 0 0.0 10 71
87 C 88 GLU E H H X TS+ 0 0 -65.3 -37.3 178.4 50.6 112.4 28.4 83 -2.3 91 -1.9 0 0.0 0 0.0 10 64
88 C 89 ALA A H H X TS+ 0 0 -67.7 -37.2 179.5 54.0 107.7 28.5 84 -2.5 92 -2.8 0 0.0 0 0.0 11 67
89 C 90 ALA A H H X TS+ 0 0 -63.7 -43.3 179.4 48.5 108.1 23.2 85 -2.2 93 -2.9 0 0.0 0 0.0 13 59
90 C 91 LYS K H H X TS+ 0 0 -62.6 -39.4 179.3 50.6 112.2 25.8 86 -2.1 94 -2.0 0 0.0 0 0.0 10 50
91 C 92 LYS K H H X TS+ 0 0 -61.4 -50.5 -179.6 45.0 112.9 18.6 87 -1.9 95 -0.6 0 0.0 0 0.0 11 42
92 C 93 LEU L H H < >>TS+ 0 0 -62.7 -43.2 179.3 48.8 113.1 27.2 88 -2.8 97 -2.3 0 0.0 95 -0.9 12 46
93 C 94 GLU E H H < >5TS+ 0 0 -66.5 -33.0 179.3 56.6 107.9 30.3 89 -2.9 96 -1.2 0 0.0 0 0.0 12 41
94 C 95 GLY G H H < 35TS+ 0 0 -70.5 -16.4 179.0 53.3 104.5 47.7 90 -2.0 0 0.0 0 0.0 0 0.0 7 30
95 C 96 GLN Q T h < <5TS- 0 0 -94.3 -4.7 179.0 -101.1 126.4 63.8 92 -0.9 0 0.0 91 -0.6 0 0.0 6 30
96 C 97 GLY G T T <5TS+ 0 0 99.1 4.4 178.5 134.0 77.8 59.3 93 -1.2 0 0.0 0 0.0 0 0.0 6 26
97 C 98 ARG R t T + 0 0 -106.6 18.0 -179.4 108.2 999.9 82.8 0 0.0 120 -2.3 0 0.0 0 0.0 7 42
117 C 126 VAL V H H > TS+ 0 0 -62.6 -46.5 -179.4 46.0 76.8 25.7 0 0.0 121 -2.6 0 0.0 0 0.0 9 38
118 C 127 GLU E H H > TS+ 0 0 -66.7 -40.5 179.1 52.4 111.7 24.3 0 0.0 122 -2.9 0 0.0 0 0.0 7 27
119 C 128 ALA A H H > TS+ 0 0 -58.9 -51.5 179.5 41.9 114.6 15.7 0 0.0 123 -2.2 0 0.0 0 0.0 8 28
120 C 129 LEU L H H X TS+ 0 0 -64.4 -36.6 179.0 52.4 113.9 28.1 116 -2.3 124 -1.6 0 0.0 0 0.0 11 43
121 C 130 MET M H H < TS+ 0 0 -65.5 -37.5 179.3 50.6 109.2 26.9 117 -2.6 0 0.0 0 0.0 0 0.0 9 37
122 C 131 ASN N H H < > TS+ 0 0 -65.0 -43.5 -179.7 57.8 104.8 23.4 118 -2.9 125 -1.4 0 0.0 0 0.0 7 25
123 C 132 VAL V H H < 3 TS+ 0 0 -54.5 -45.3 -178.4 32.4 116.3 26.5 119 -2.2 0 0.0 0 0.0 0 0.0 7 32
124 C 133 ASN N T h < > TS+ 0 0 -106.8 32.7 179.1 126.9 75.2 91.5 120 -1.6 127 -1.2 0 0.0 0 0.0 8 38
125 C 134 ARG R T T < TS+ 0 0 -52.1 -42.8 -179.8 22.7 91.6 26.8 122 -1.4 0 0.0 0 0.0 0 0.0 6 23
126 C 135 ASP D T T 3 TS+ 0 0 -126.0 63.5 179.8 149.0 85.7 121.1 0 0.0 128 -0.6 0 0.0 0 0.0 5 20
127 C 136 ASN N t < T - 0 0 -102.1 119.2 -179.9 -149.0 40.1 151.7 124 -1.2 0 0.0 0 0.0 0 0.0 7 30
128 C 137 GLU E S g > TS+ 0 0 -49.0 -49.2 -179.6 59.2 96.0 25.6 126 -0.6 131 -2.5 0 0.0 0 0.0 6 23
129 C 138 ALA A G G > TS+ 0 0 -47.7 -53.2 -179.7 43.9 107.7 24.6 0 0.0 132 -1.2 0 0.0 0 0.0 7 29
130 C 139 LEU L G G 3 TS+ 0 0 -80.6 18.2 -179.7 71.8 103.7 78.5 0 0.0 0 0.0 0 0.0 0 0.0 9 38
131 C 140 ASN N G G < T + 0 0 -109.2 -8.4 179.8 114.6 68.7 60.5 128 -2.5 0 0.0 0 0.0 0 0.0 9 25
132 C 141 SER S S h > < TS- 0 0 -56.4 167.4 -179.9 -108.8 80.5 91.7 129 -1.2 136 -2.3 0 0.0 0 0.0 8 20
133 C 142 GLU E H H > TS+ 0 0 -67.6 -40.0 -179.1 53.8 117.6 26.7 0 0.0 137 -1.2 0 0.0 0 0.0 6 15
134 C 143 ALA A H H > TS+ 0 0 -63.1 -37.8 -178.9 34.5 118.2 30.8 0 0.0 138 -0.6 0 0.0 0 0.0 6 24
135 C 144 VAL V H H > > TS+ 0 0 -83.3 -55.8 -179.0 61.5 107.8 18.0 0 0.0 139 -1.9 0 0.0 138 -0.8 9 35
136 C 145 LYS K H H < 3 TS+ 0 0 -39.9 -43.6 -178.9 57.7 101.3 35.4 132 -2.3 0 0.0 0 0.0 0 0.0 10 26
137 C 146 HIS H H H < 3 TS+ 0 0 -58.6 -49.4 -178.5 20.7 121.9 22.9 133 -1.2 0 0.0 0 0.0 0 0.0 7 19
138 C 147 GLY G H H X < TS+ 0 0 -105.6 6.3 -179.1 100.7 94.5 67.4 135 -0.8 142 -2.7 134 -0.6 0 0.0 8 29
139 C 148 LEU L H H X TS+ 0 0 -55.9 -52.5 -179.5 48.1 82.6 23.4 135 -1.9 143 -2.4 0 0.0 0 0.0 11 42
140 C 149 LYS K H H > TS+ 0 0 -55.0 -52.0 -178.9 42.3 117.1 19.3 0 0.0 144 -2.0 0 0.0 0 0.0 8 35
141 C 150 GLN Q H H > TS+ 0 0 -65.7 -39.7 -179.7 52.5 112.8 28.9 0 0.0 145 -2.4 0 0.0 0 0.0 7 27
142 C 151 LYS K H H X TS+ 0 0 -66.1 -40.4 179.0 46.9 110.7 24.6 138 -2.7 146 -2.2 0 0.0 0 0.0 12 42
143 C 152 THR T H H X TS+ 0 0 -65.5 -42.9 179.5 49.3 113.4 22.0 139 -2.4 147 -2.5 0 0.0 0 0.0 11 48
144 C 153 HIS H H H X TS+ 0 0 -60.8 -42.3 -179.2 49.9 111.6 24.8 140 -2.0 148 -2.5 0 0.0 0 0.0 8 35
145 C 154 ALA A H H X TS+ 0 0 -64.5 -43.0 -179.5 45.7 112.0 27.2 141 -2.4 149 -2.1 0 0.0 0 0.0 9 34
146 C 155 PHE F H H X TS+ 0 0 -68.6 -40.4 178.7 51.0 113.1 24.8 142 -2.2 150 -2.6 0 0.0 0 0.0 14 52
147 C 156 TYR Y H H X TS+ 0 0 -60.1 -46.8 -179.5 48.1 111.2 20.4 143 -2.5 151 -2.6 0 0.0 0 0.0 12 45
148 C 157 SER S H H X TS+ 0 0 -62.3 -39.7 178.5 51.1 111.2 29.0 144 -2.5 152 -1.5 0 0.0 0 0.0 8 36
149 C 158 TYR Y H H X TS+ 0 0 -62.6 -47.2 -179.0 46.7 112.3 20.7 145 -2.1 153 -1.1 0 0.0 0 0.0 8 48
150 C 159 TYR Y H H < > TS+ 0 0 -61.9 -51.6 -178.5 51.3 109.2 20.6 146 -2.6 153 -0.5 0 0.0 0 0.0 10 51
151 C 160 VAL V H H < 3 TS+ 0 0 -57.2 -38.6 -178.7 39.0 117.7 29.4 147 -2.6 0 0.0 0 0.0 0 0.0 8 36
152 C 161 ASN N H H < 3 TS+ 0 0 -89.1 -12.5 -179.0 111.6 91.6 53.4 148 -1.5 0 0.0 0 0.0 0 0.0 8 28
153 C 162 LEU L h < < T - 0 0 -67.1 139.2 175.9 -173.6 42.2 110.6 149 -1.1 0 0.0 150 -0.5 0 0.0 9 40
154 C 163 ILE I - 0 0 -133.1 103.3 -178.9 -152.7 14.5 156.2 0 0.0 0 0.0 0 0.0 0 0.0 8 36
155 C 164 SER S + 0 0 -83.7 126.4 179.4 171.6 20.6 132.4 110 -1.5 0 0.0 0 0.0 0 0.0 9 41
156 C 165 THR T + 0 0 -123.8 173.6 178.7 32.5 35.7 136.6 0 0.0 0 0.0 0 0.0 0 0.0 6 35
157 C 166 GLY G S S S- 0 0 77.2 -170.3 -178.9 -88.1 75.2 99.7 0 0.0 0 0.0 0 0.0 0 0.0 5 33
158 C 167 GLN Q - 0 0 -139.9 163.4 175.7 -141.1 18.0 157.4 0 0.0 0 0.0 0 0.0 0 0.0 9 41
159 C 168 VAL V B B a - 185 0 -118.2 161.9 178.6 -139.7 15.4 144.0 184 -2.2 186 -2.1 0 0.0 0 0.0 12 47
160 C 169 LYS K S S S+ 0 0 -93.0 -20.5 -179.4 105.8 73.4 48.0 0 0.0 0 0.0 0 0.0 0 0.0 9 41
161 C 170 ALA A S S S- 0 0 -59.7 146.3 176.9 -110.3 79.8 101.3 0 0.0 187 -0.5 0 0.0 0 0.0 14 51
162 C 171 ASP D E E Ae - 101 0 -71.9 154.6 179.4 -144.2 32.2 116.6 100 -1.9 102 -2.0 0 0.0 0 0.0 13 45
163 C 172 ILE I E E Aeg - 102 189 -128.6 125.2 178.5 -168.4 13.2 172.4 188 -2.7 190 -3.1 0 0.0 0 0.0 14 59
164 C 173 ASP D E E Aeg - 103 190 -112.9 131.5 -179.1 -163.9 7.1 162.4 102 -2.5 104 -3.6 0 0.0 0 0.0 12 59
165 C 174 LEU L E E Aeg - 104 191 -122.5 125.4 176.8 -159.3 11.6 164.5 190 -3.1 192 -1.9 0 0.0 167 -0.7 12 59
166 C 175 LEU L E E Aeg - 105 192 -98.6 116.5 -178.6 -153.4 24.3 155.1 104 -2.8 106 -2.9 0 0.0 0 0.0 14 56
167 C 176 THR T E E A g - 0 193 -96.0 151.4 179.8 -98.6 19.0 130.6 192 -2.2 194 -3.4 165 -0.7 0 0.0 12 49
168 C 177 SER S - 0 0 -61.2 153.1 179.4 -121.9 26.0 101.3 0 0.0 0 0.0 0 0.0 0 0.0 13 41
169 C 178 GLY G S S S+ 0 0 -71.8 -13.3 -179.6 79.9 92.9 49.8 196 -2.4 0 0.0 0 0.0 0 0.0 9 31
170 C 179 ALA A S S S- 0 0 -96.1 152.8 179.6 -99.2 92.4 130.1 196 -0.8 0 0.0 0 0.0 0 0.0 8 23
171 C 180 ASP D - 0 0 -67.0 150.3 -179.8 -174.4 42.3 108.8 0 0.0 0 0.0 0 0.0 0 0.0 5 20
172 C 181 PHE F - 0 0 -151.5 138.8 178.9 -147.3 21.9 171.5 0 0.0 174 -0.7 0 0.0 0 0.0 4 29
173 C 182 ASP D - 0 0 -110.2 110.5 -179.1 -122.4 31.4 157.2 0 0.0 0 0.0 0 0.0 0 0.0 4 20
174 C 183 ILE I - 0 0 -53.7 121.2 179.8 -127.4 29.3 105.3 172 -0.7 0 0.0 0 0.0 0 0.0 7 25
175 C 184 PRO P t > T - 0 0 -65.1 167.4 -179.6 -107.2 21.3 97.2 0 0.0 178 -1.2 0 0.0 0 0.0 6 23
176 C 185 GLU E T T 3 TS+ 0 0 -67.9 -29.8 -179.9 53.8 120.2 36.5 0 0.0 0 0.0 0 0.0 0 0.0 8 22
177 C 186 TRP W T e 3 TS+ 0 0 -86.2 5.0 179.2 65.7 106.5 67.1 0 0.0 111 -3.5 0 0.0 112 -1.6 9 27
178 C 187 LEU L E E BF < T - 110 0 -124.8 158.7 180.0 -175.8 60.3 150.6 175 -1.2 0 0.0 0 0.0 0 0.0 11 35
179 C 188 ALA A E E BF - 109 0 -149.1 159.2 178.5 -97.8 32.1 167.7 109 -1.6 109 -2.4 0 0.0 0 0.0 11 38
180 C 189 SER S - 0 0 -70.7 167.9 -179.6 -116.1 37.1 105.7 0 0.0 0 0.0 0 0.0 0 0.0 8 47
181 C 190 TRP W S g > > TS+ 0 0 -87.0 2.7 -178.5 106.3 86.8 65.2 0 0.0 184 -1.5 0 0.0 185 -0.5 10 52
182 C 191 GLU E G G 4 > TS+ 0 0 -47.3 -55.1 -178.9 35.0 86.4 25.8 0 0.0 185 -0.9 0 0.0 0 0.0 6 37
183 C 192 GLU E G G 4 3 TS+ 0 0 -82.8 1.3 -179.1 76.8 104.6 63.1 0 0.0 0 0.0 0 0.0 0 0.0 7 30
184 C 193 ALA A G G 4 < TS+ 0 0 -88.1 -7.1 -179.8 45.9 95.5 57.5 181 -1.5 159 -2.2 0 0.0 0 0.0 9 45
185 C 194 THR T B B < a < T - 159 0 -138.2 145.4 177.4 -157.1 54.9 172.0 182 -0.9 0 0.0 181 -0.5 0 0.0 14 41
186 C 195 THR T S S S+ 0 0 -94.2 -0.6 178.5 69.4 87.3 66.3 159 -2.1 0 0.0 0 0.0 0 0.0 10 28
187 C 196 GLY G S S S- 0 0 -94.6 -154.7 -180.0 -53.7 106.2 89.4 161 -0.5 0 0.0 0 0.0 0 0.0 9 33
188 C 197 ALA A e - 0 0 -91.2 140.9 178.3 -153.9 42.2 133.8 0 0.0 163 -2.7 0 0.0 190 -0.6 8 31
189 C 198 TYR Y E E Ag - 163 0 -113.2 117.5 -178.3 -179.6 20.1 164.4 0 0.0 0 0.0 0 0.0 0 0.0 11 38
190 C 199 ARG R E E Ag + 164 0 -123.0 143.9 178.7 179.8 6.6 158.7 163 -3.1 165 -3.1 188 -0.6 0 0.0 8 40
191 C 200 MET M E E Ag - 165 0 -140.7 149.7 177.6 -178.7 6.1 170.6 0 0.0 0 0.0 0 0.0 0 0.0 8 40
192 C 201 LYS K E E Ag - 166 0 -147.5 139.4 -179.3 -111.3 33.5 169.4 165 -1.9 167 -2.2 0 0.0 0 0.0 8 38
193 C 202 ARG R E E Ag - 167 0 -75.7 128.4 -179.7 -176.8 40.0 125.3 0 0.0 0 0.0 0 0.0 0 0.0 8 36
194 C 203 GLY G e - 0 0 -104.6 -152.4 -177.7 -78.4 24.9 93.4 167 -3.4 0 0.0 0 0.0 0 0.0 11 42
195 C 204 PHE F S S S+ 0 0 -122.9 149.1 177.9 11.3 73.1 152.2 0 0.0 0 0.0 0 0.0 0 0.0 12 33
196 C 205 GLY G S S S- 0 0 84.8 172.4 178.3 -56.9 85.7 91.8 0 0.0 169 -2.4 0 0.0 170 -0.8 10 35
197 C 206 THR T g > > T - 0 0 -84.7 163.5 -178.4 -94.0 62.1 118.6 0 0.0 200 -1.8 0 0.0 201 -0.7 9 34
198 C 207 HIS H G G 4 > TS+ 0 0 -43.1 -53.6 -176.7 50.3 120.3 31.5 0 0.0 201 -0.9 0 0.0 0 0.0 8 48
199 C 208 ALA A G G 4 3 TS+ 0 0 -70.1 -8.9 -178.0 42.6 114.0 56.5 0 0.0 0 0.0 0 0.0 0 0.0 9 48
200 C 209 GLU E G G 4 X TS+ 0 0 -117.5 0.9 -175.8 106.3 77.9 67.0 197 -1.8 203 -1.5 0 0.0 0 0.0 10 43
201 C 210 MET M T g < < TS+ 0 0 -55.9 -32.7 -178.0 41.2 83.6 40.3 198 -0.9 0 0.0 197 -0.7 0 0.0 12 52
202 C 211 LEU L T T 3 TS+ 0 0 -109.5 32.2 179.3 61.8 109.9 90.4 0 0.0 0 0.0 0 0.0 0 0.0 12 60
203 C 212 GLN Q S h > X TS+ 0 0 -146.7 165.7 179.0 0.9 90.2 159.9 200 -1.5 207 -1.3 0 0.0 206 -0.5 9 44
204 C 213 GLY G H H > 3 TS- 0 0 57.1 -148.3 -179.4 -26.6 115.8 96.1 0 0.0 208 -0.8 0 0.0 0 0.0 7 29
205 C 214 GLU E H H > 3 TS+ 0 0 -72.6 -29.4 179.5 61.5 134.2 39.0 0 0.0 209 -1.4 0 0.0 0 0.0 6 24
206 C 215 THR T H H > < TS+ 0 0 -67.6 -29.0 179.5 63.3 96.6 32.7 203 -0.5 210 -3.1 0 0.0 0 0.0 12 32
207 C 216 LEU L H H X TS+ 0 0 -59.9 -45.3 -180.0 51.7 99.2 22.1 203 -1.3 211 -3.2 0 0.0 0 0.0 12 39
208 C 217 ASP D H H X TS+ 0 0 -57.0 -44.9 180.0 45.6 113.3 20.2 204 -0.8 212 -1.1 0 0.0 0 0.0 9 31
209 C 218 ARG R H H X TS+ 0 0 -64.1 -47.2 -179.5 44.4 116.4 21.3 205 -1.4 213 -0.8 0 0.0 0 0.0 10 35
210 C 219 ASN N H H X TS+ 0 0 -68.4 -34.9 179.8 63.4 103.6 30.6 206 -3.1 214 -2.2 0 0.0 0 0.0 12 47
211 C 220 ALA A H H X TS+ 0 0 -58.3 -33.8 179.4 60.0 97.0 32.2 207 -3.2 215 -2.3 0 0.0 0 0.0 12 50
212 C 221 GLY G H H X TS+ 0 0 -61.4 -41.4 179.6 44.7 106.9 24.7 208 -1.1 216 -1.3 0 0.0 0 0.0 8 40
213 C 222 ILE I H H X TS+ 0 0 -70.4 -39.3 179.1 54.6 110.1 26.2 209 -0.8 217 -2.2 0 0.0 0 0.0 11 38
214 C 223 LEU L H H X TS+ 0 0 -61.5 -36.9 178.5 51.9 107.2 27.2 210 -2.2 218 -2.6 0 0.0 0 0.0 10 54
215 C 224 LEU L H H X TS+ 0 0 -67.8 -32.0 177.5 55.1 105.5 32.9 211 -2.3 219 -2.5 0 0.0 0 0.0 9 44
216 C 225 GLU E H H < TS+ 0 0 -64.2 -44.4 179.4 46.8 109.9 21.2 212 -1.3 0 0.0 0 0.0 0 0.0 8 33
217 C 226 PHE F H H < > TS+ 0 0 -60.7 -49.1 -178.4 45.4 115.4 19.0 213 -2.2 220 -1.2 0 0.0 0 0.0 9 43
218 C 227 LEU L H H < 3 TS+ 0 0 -64.2 -36.8 -178.7 54.0 109.6 33.1 214 -2.6 0 0.0 0 0.0 0 0.0 6 51
219 C 228 ASN N T h < 3 TS+ 0 0 -85.8 17.0 179.3 112.9 86.1 79.1 215 -2.5 0 0.0 0 0.0 0 0.0 6 28
220 C 229 THR T t < T + 0 0 -91.6 144.5 180.0 162.2 38.7 132.9 217 -1.2 0 0.0 0 0.0 0 0.0 6 27
221 C 230 GLN Q 0 0 -155.0 163.3 179.6 999.9 999.9 167.8 0 0.0 0 0.0 0 0.0 0 0.0 3 21
222 C 231 THR T 0 0 -131.2 999.9 999.9 999.9 999.9 54.4 0 0.0 0 0.0 0 0.0 0 0.0 2 12
1jmkC.pdb
1JMK HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand TT SSTTEEEESTT SEEEEEE TT GGGGHHHHHH TTEEEEEE STTHHHHHHHHHHHH SS EEEEEETHHHHHHHHHHHHHHHTT EE Kabs/Sand
chirality +--++++---+-++-+--------+-+-+++++++++++++---------+-+++++++++++++++++-----+---+++++++++++++++-+---- chirality
bends S SS S S S SS SS SSSSSSSSSS SS SS SSSSSSSSSSS SS SSSSSSSSSSSSSSSSSS bends
turns TTTT TTTT TTTT TTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33<>>><<<>>><3><3< >>3<< >>3<< 3-turns
bridge-2 ccc bbbbb dddddd bridge-2
bridge-1 AAAA bbbbb AAAA ccc d* bridge-1
sheets AAAA AAAAAA AAAAAA AAAAAA AA sheets
4-turns >>>><<<< >>>>XXXXXX<<<< >>>>XXXXXXXXX<<<< 4-turns
summary tTTtStTeEEEEtTTtSEEEEEE tTTtgGGGhHHHHHHhTeEEEEEEe tThHHHHHHHHHHHHh SS EEEEEEhHHHHHHHHHHHHHHHhTteEE summary
sequence GGSDGLQDVTIMNQDQEQIIFAFPPVLGYGLMYQNLSSRLPSYKLCAFDFIEEEDRLDRYADLIQKLQPEGPLTLFGYSAGCSLAFEAAKKLEGQGRIVQ sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEEES EE HHHHHHHTTT SGGGSHHHHHHHHHHHHHHHHHHHH S BSSEEEEEE SS TTEE SGGGBSS EEEEE SS GGG Kabs/Sand
chirality -----+---++- +++++++++++-++++-++++++++++++++++++++--++---+--------+------++---++++-+---+----+--+++ chirality
bends S SSSSSSSSSS SSS SSSSSSSSSSSSSSSSSSSSS S SS SS SS SSSS SS SS SSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTT TTTTT TTTT turns
5-turns 5-turns
3-turns >3><3<>>3<< >33< >33< >33< >>3<< >>3X 3-turns
bridge-2 eeeee ggggg bridge-2
bridge-1 ddddd FF a eeeee FF a ggggg bridge-1
sheets AAAAA BB AAAAAA BB AAAAA sheets
4-turns >>>>X<<<< >>>><>XXXXXXXX<<<< >444< >444 4-turns
summary EEEEEe EEe hHHHHHHHhTTtgGGGhHHHHHHHHHHHHHHHHHHHHh S BSSEEEEEE SS tTeEE gGGGBSSeEEEEEeSSgGGG summary
sequence RIIMVDSYKKQGVSSDVEALMNVNRDNEALNSEAVKHGLKQKTHAFYSYYVNLISTGQVKADIDLLTSGADFDIPEWLASWEEATTGAYRMKRGFGTHAE sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand TTSHHHHHHHHHHHHHHHT Kabs/Sand
chirality +++-++++++++++++++++ chirality
bends SSSSSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns <3X33< >33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns < >>>>XXXXXXXXX<<<< 4-turns
summary gThHHHHHHHHHHHHHHHht summary
sequence MLQGETLDRNAGILLEFLNTQT sequence
210 220
Messages
chain break between 114(C 115 ) and 115(C 124 )