Secondary structure calculation program - copyright by David Keith Smith, 1989
1imjA.pdb
1IMJ HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 208
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 2 ALA A 0 0 999.9 -170.3 -179.3 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 20
2 A 3 ALA A + 0 0 -118.0 46.3 179.8 153.6 999.9 107.1 0 0.0 0 0.0 0 0.0 0 0.0 7 23
3 A 4 SER S - 0 0 -80.9 123.6 179.4 -151.0 30.9 130.6 0 0.0 0 0.0 0 0.0 0 0.0 11 31
4 A 5 VAL V E E AA - 24 0 -96.0 134.4 179.0 -174.2 14.2 142.4 24 -2.2 24 -2.9 0 0.0 0 0.0 8 32
5 A 6 GLU E E E AA + 23 0 -134.3 131.4 -179.2 175.6 5.2 173.3 0 0.0 0 0.0 0 0.0 0 0.0 9 41
6 A 7 GLN Q E E AA - 22 0 -131.8 150.7 178.5 -165.3 22.1 161.0 22 -2.0 22 -2.7 0 0.0 0 0.0 8 31
7 A 8 ARG R + 0 0 -130.4 50.9 177.4 152.4 28.6 110.6 0 0.0 0 0.0 0 0.0 0 0.0 9 36
8 A 9 GLU E - 0 0 -57.9 4.8 179.3 -173.2 35.9 61.2 0 0.0 0 0.0 0 0.0 0 0.0 7 27
9 A 10 GLY G + 0 0 0.6 48.1 179.4 98.1 41.3 64.4 20 -1.2 0 0.0 0 0.0 0 0.0 10 41
10 A 11 THR T + 0 0 -160.5 114.0 178.0 146.5 33.3 143.9 0 0.0 0 0.0 0 0.0 0 0.0 9 38
11 A 12 ILE I E E BB - 18 0 -139.3 149.7 178.9 -115.0 45.9 164.4 18 -1.3 18 -2.2 0 0.0 13 -0.6 10 38
12 A 13 GLN Q E E BB + 17 0 -91.4 123.7 179.1 179.2 34.8 144.0 0 0.0 0 0.0 0 0.0 0 0.0 9 32
13 A 14 VAL V E E BB > T - 16 0 -128.5 118.8 -179.7 -26.7 69.2 169.5 16 -3.2 16 -1.7 11 -0.6 0 0.0 11 38
14 A 15 GLN Q T T 3 TS- 0 0 43.3 50.3 177.8 -44.5 129.4 27.5 0 0.0 0 0.0 0 0.0 0 0.0 6 31
15 A 16 GLY G T T 3 TS+ 0 0 77.2 10.6 -179.7 95.0 121.5 56.3 0 0.0 0 0.0 0 0.0 0 0.0 5 24
16 A 17 GLN Q E E BB < TS- 13 0 -134.3 153.3 -179.8 -118.3 71.2 161.9 13 -1.7 13 -3.2 0 0.0 0 0.0 8 30
17 A 18 ALA A E E BB - 12 0 -93.0 131.6 178.6 -170.3 28.6 139.4 0 0.0 0 0.0 0 0.0 0 0.0 10 37
18 A 19 LEU L E E BB - 11 0 -120.5 144.2 179.1 -127.7 18.6 160.6 11 -2.2 11 -1.3 0 0.0 0 0.0 16 48
19 A 20 PHE F e + 0 0 -89.0 145.0 179.2 179.2 30.0 131.1 0 0.0 67 -2.3 0 0.0 0 0.0 14 50
20 A 21 PHE F E E A C - 0 66 -146.8 149.7 178.1 -152.7 20.1 174.3 0 0.0 9 -1.2 0 0.0 0 0.0 14 55
21 A 22 ARG R E E A C - 0 65 -118.3 145.0 -177.8 -169.6 21.9 157.6 65 -3.2 65 -2.5 0 0.0 0 0.0 15 55
22 A 23 GLU E E E AAC - 6 64 -144.3 144.2 178.2 -177.5 16.7 176.0 6 -2.7 6 -2.0 0 0.0 0 0.0 12 57
23 A 24 ALA A E E AAC + 5 63 -138.7 133.6 179.5 171.7 14.0 177.2 63 -2.6 63 -3.5 0 0.0 0 0.0 15 51
24 A 25 LEU L E E AA - 4 0 -143.9 156.0 -179.6 -88.8 47.4 168.1 4 -2.9 4 -2.2 0 0.0 0 0.0 18 44
25 A 26 PRO P - 0 0 -30.3 -40.1 179.9 -129.7 50.4 49.7 0 0.0 0 0.0 0 0.0 0 0.0 16 31
26 A 27 GLY G S S S+ 0 0 108.5 -42.2 177.4 77.1 100.0 98.8 0 0.0 0 0.0 0 0.0 0 0.0 8 28
27 A 28 SER S S S S- 0 0 -67.4 -29.9 180.0 -118.3 110.8 33.0 0 0.0 0 0.0 0 0.0 0 0.0 5 20
28 A 29 GLY G S S S+ 0 0 107.4 -1.8 -179.5 109.7 80.7 69.9 0 0.0 0 0.0 0 0.0 0 0.0 6 28
29 A 30 GLN Q + 0 0 -110.4 139.4 -179.7 169.3 38.5 151.0 0 0.0 0 0.0 0 0.0 0 0.0 8 27
30 A 31 ALA A - 0 0 -148.7 143.3 179.9 -123.9 41.8 174.4 0 0.0 0 0.0 0 0.0 0 0.0 10 38
31 A 32 ARG R S S S- 0 0 -49.9 -51.1 177.7 -41.7 87.1 24.2 60 -2.2 0 0.0 0 0.0 0 0.0 7 34
32 A 33 PHE F e - 0 0 -166.5 177.6 -178.4 -82.6 68.6 162.1 0 0.0 62 -2.0 0 0.0 0 0.0 10 44
33 A 34 SER S E E Ad - 62 0 -98.7 153.6 178.2 -156.3 24.7 130.6 0 0.0 105 -2.0 0 0.0 0 0.0 14 58
34 A 35 VAL V E E Ade - 63 105 -128.0 120.7 179.4 -157.5 7.0 172.1 62 -2.5 64 -2.8 0 0.0 36 -0.6 12 68
35 A 36 LEU L E E Ade - 64 106 -101.6 122.8 179.7 -160.3 9.1 151.8 105 -2.7 107 -2.7 0 0.0 37 -0.5 12 72
36 A 37 LEU L E E Ade - 65 107 -108.4 126.2 178.2 -175.0 8.1 154.6 64 -2.9 66 -1.5 34 -0.6 0 0.0 12 81
37 A 38 LEU L e - 0 0 -102.4 -178.1 -177.6 -137.5 15.7 115.5 107 -2.7 0 0.0 35 -0.5 0 0.0 15 69
38 A 39 HIS H - 0 0 -143.2 171.6 178.9 -101.0 10.7 152.7 0 0.0 112 -0.8 0 0.0 0 0.0 14 59
39 A 40 GLY G t > T - 0 0 -84.4 169.4 -178.2 -102.0 45.8 111.4 0 0.0 42 -1.4 0 0.0 0 0.0 10 48
40 A 41 ILE I T T 3 TS+ 0 0 -65.7 -26.4 179.5 49.8 122.2 38.2 0 0.0 0 0.0 0 0.0 0 0.0 9 40
41 A 42 ARG R T T 3 TS+ 0 0 -89.9 0.7 -178.0 44.5 115.9 63.7 0 0.0 0 0.0 0 0.0 0 0.0 4 35
42 A 43 PHE F t < T - 0 0 -128.6 -164.3 -179.8 -170.8 58.8 120.2 39 -1.4 0 0.0 0 0.0 0 0.0 9 43
43 A 44 SER S h > > T - 0 0 -169.7 -171.7 179.7 -64.0 54.5 158.5 0 0.0 46 -1.2 0 0.0 47 -0.9 15 46
44 A 45 SER S H H > 3 TS+ 0 0 -60.5 -31.4 -179.3 66.2 125.7 32.9 0 0.0 48 -1.9 0 0.0 0 0.0 15 54
45 A 46 GLU E H H > 3 TS+ 0 0 -60.3 -31.6 179.2 58.3 93.7 36.2 0 0.0 49 -2.4 0 0.0 0 0.0 8 43
46 A 47 THR T H H > < TS+ 0 0 -65.9 -40.9 179.5 47.9 106.0 27.1 43 -1.2 50 -1.4 0 0.0 0 0.0 8 46
47 A 48 TRP W H H X >TS+ 0 0 -67.6 -38.1 179.4 51.8 111.4 28.2 43 -0.9 52 -1.3 0 0.0 51 -0.9 11 55
48 A 49 GLN Q H H < >5TS+ 0 0 -61.9 -52.7 -180.0 43.6 112.5 16.2 44 -1.9 51 -0.9 0 0.0 0 0.0 11 45
49 A 50 ASN N H H < 35TS+ 0 0 -66.0 -23.8 179.3 56.8 110.0 43.7 45 -2.4 0 0.0 0 0.0 0 0.0 7 30
50 A 51 LEU L H H < 35TS- 0 0 -80.6 -17.9 179.4 -122.2 112.2 46.3 46 -1.4 0 0.0 0 0.0 0 0.0 8 37
51 A 52 GLY G T h X <5TS+ 0 0 93.0 0.5 -178.4 124.8 75.1 64.9 48 -0.9 55 -2.8 47 -0.9 0 0.0 8 42
52 A 53 THR T H H > TS+ 0 0 -56.4 -48.9 179.4 45.1 115.9 18.0 0 0.0 57 -2.3 0 0.0 0 0.0 13 59
54 A 55 HIS H H H > TS+ 0 0 -60.7 -46.3 179.4 50.6 112.8 23.2 0 0.0 58 -2.4 0 0.0 0 0.0 13 45
55 A 56 ARG R H H X TS+ 0 0 -57.6 -49.0 -179.1 46.2 112.4 20.6 51 -2.8 59 -0.9 0 0.0 0 0.0 9 49
56 A 57 LEU L H H < >TS+ 0 0 -63.3 -39.7 179.6 54.4 110.4 27.5 52 -2.8 61 -2.1 0 0.0 0 0.0 14 54
57 A 58 ALA A H H < >5TS+ 0 0 -61.0 -51.4 -179.0 48.3 107.1 15.6 53 -2.3 60 -2.3 0 0.0 0 0.0 14 46
58 A 59 GLN Q H H < 35TS+ 0 0 -65.8 -12.5 178.3 62.1 104.7 46.5 54 -2.4 0 0.0 0 0.0 0 0.0 12 39
59 A 60 ALA A T h < 35TS- 0 0 -89.7 2.7 179.1 -93.8 129.4 67.6 55 -0.9 0 0.0 0 0.0 0 0.0 8 41
60 A 61 GLY G T T <5TS+ 0 0 98.6 13.1 -179.4 119.8 85.8 53.1 57 -2.3 31 -2.2 0 0.0 0 0.0 11 40
61 A 62 TYR Y t T - 0 0 -67.7 152.9 179.9 -67.7 44.6 107.9 66 -0.6 71 -2.3 0 0.0 0 0.0 12 65
69 A 70 PRO P T T 3 TS+ 0 0 -42.1 128.2 179.1 10.0 121.2 92.7 0 0.0 0 0.0 0 0.0 0 0.0 12 51
70 A 71 GLY G T T 3 TS+ 0 0 79.5 1.2 -179.7 90.0 113.8 62.9 74 -2.3 0 0.0 0 0.0 0 0.0 10 36
71 A 72 LEU L S g X TS- 0 0 -128.8 159.6 -179.8 -9.8 84.5 152.8 68 -2.3 74 -2.1 0 0.0 0 0.0 10 40
72 A 73 GLY G G G > TS- 0 0 55.3 -138.7 179.6 -19.5 130.1 104.2 0 0.0 75 -1.0 0 0.0 0 0.0 11 37
73 A 74 HIS H G G 3 TS+ 0 0 -85.7 17.7 178.6 71.6 133.4 77.5 0 0.0 0 0.0 0 0.0 0 0.0 8 36
74 A 75 SER S G G X T + 0 0 -114.1 19.6 -179.7 126.3 60.6 86.5 71 -2.1 70 -2.3 0 0.0 77 -1.9 13 40
75 A 76 LYS K T g < T + 0 0 -48.7 -37.5 -179.0 53.1 67.7 39.1 72 -1.0 0 0.0 0 0.0 0 0.0 9 29
76 A 77 GLU E T T 3 TS+ 0 0 -81.5 -8.3 177.5 95.6 88.2 51.1 0 0.0 0 0.0 0 0.0 0 0.0 7 25
77 A 78 ALA A S t < TS- 0 0 -77.6 148.1 -179.6 -125.7 76.0 121.3 74 -1.9 0 0.0 0 0.0 0 0.0 10 30
78 A 79 ALA A - 0 0 -98.9 134.4 -179.6 -115.8 21.5 143.7 0 0.0 0 0.0 0 0.0 0 0.0 8 28
79 A 80 ALA A - 0 0 -66.5 142.4 179.9 -136.5 14.0 112.7 0 0.0 0 0.0 0 0.0 0 0.0 8 42
80 A 81 PRO P S S S+ 0 0 -71.3 -20.7 -179.3 16.6 87.6 45.5 0 0.0 0 0.0 0 0.0 0 0.0 7 40
81 A 82 ALA A S S S- 0 0 -150.6 155.8 180.0 -105.8 83.5 170.2 0 0.0 0 0.0 0 0.0 0 0.0 8 31
82 A 83 PRO P t > T - 0 0 -80.8 156.7 177.9 -87.7 49.1 115.4 0 0.0 85 -2.1 0 0.0 0 0.0 6 24
83 A 84 ILE I T T 3 TS+ 0 0 -62.5 126.4 -178.9 52.5 118.5 120.1 0 0.0 0 0.0 0 0.0 0 0.0 5 29
84 A 85 GLY G T T 3 TS+ 0 0 129.5 -21.0 178.5 60.2 103.7 85.3 0 0.0 0 0.0 0 0.0 0 0.0 5 25
85 A 86 GLU E S t < TS- 0 0 -136.7 166.2 -179.4 -91.8 85.2 154.6 82 -2.1 0 0.0 0 0.0 0 0.0 8 28
86 A 87 LEU L - 0 0 -75.2 144.3 178.0 -134.0 34.3 118.0 0 0.0 0 0.0 0 0.0 0 0.0 10 37
87 A 88 ALA A - 0 0 -89.1 165.3 179.8 -76.9 44.1 120.3 114 -2.7 0 0.0 0 0.0 0 0.0 10 42
88 A 89 PRO P t > T - 0 0 -64.6 137.6 179.7 -137.0 32.7 114.6 0 0.0 91 -1.7 0 0.0 0 0.0 10 38
89 A 90 GLY G T h > 3 TS+ 0 0 -67.3 -16.7 -179.4 67.6 103.0 44.5 0 0.0 93 -0.7 0 0.0 0 0.0 14 41
90 A 91 SER S H H > 3 TS+ 0 0 -78.5 -9.8 -179.8 76.8 81.8 56.6 0 0.0 94 -1.8 0 0.0 0 0.0 8 34
91 A 92 PHE F H H > < TS+ 0 0 -66.2 -53.4 179.7 39.9 98.4 15.6 88 -1.7 95 -1.8 0 0.0 0 0.0 12 48
92 A 93 LEU L H H > TS+ 0 0 -67.5 -26.4 178.3 61.0 110.3 38.1 0 0.0 96 -2.8 0 0.0 0 0.0 10 64
93 A 94 ALA A H H X TS+ 0 0 -64.4 -42.7 178.5 47.4 105.6 21.0 89 -0.7 97 -2.1 0 0.0 0 0.0 9 48
94 A 95 ALA A H H X TS+ 0 0 -62.7 -41.3 178.6 52.9 110.6 25.8 90 -1.8 98 -2.3 0 0.0 0 0.0 10 40
95 A 96 VAL V H H X TS+ 0 0 -57.6 -53.2 -179.7 46.4 110.3 16.8 91 -1.8 99 -1.8 0 0.0 0 0.0 9 57
96 A 97 VAL V H H X >TS+ 0 0 -58.2 -37.2 -179.1 50.9 113.0 31.6 92 -2.8 101 -1.8 0 0.0 100 -0.7 12 53
97 A 98 ASP D H H < 5TS+ 0 0 -70.4 -38.4 -179.5 51.5 107.3 31.8 93 -2.1 0 0.0 0 0.0 0 0.0 9 32
98 A 99 ALA A H H < 5TS+ 0 0 -67.6 -39.1 -179.8 38.1 117.8 27.0 94 -2.3 0 0.0 0 0.0 0 0.0 9 34
99 A 100 LEU L H H < 5TS- 0 0 -87.8 -8.5 -178.6 -134.8 102.2 57.5 95 -1.8 0 0.0 0 0.0 0 0.0 7 43
100 A 101 GLU E T h < 5T + 0 0 52.0 52.5 -179.5 149.6 51.6 21.0 96 -0.7 0 0.0 0 0.0 0 0.0 6 32
101 A 102 LEU L t T - 0 133 -96.8 150.1 175.6 -48.2 51.6 131.7 0 0.0 112 -1.7 0 0.0 0 0.0 14 63
110 A 111 SER S G e > TS+ 0 0 40.4 -118.2 -178.6 23.4 127.3 87.6 133 -2.2 113 -2.4 0 0.0 136 -2.0 13 57
111 A 112 LEU L G T > TS+ 0 0 -44.6 -43.2 -177.3 69.3 112.4 35.5 0 0.0 114 -2.0 0 0.0 0 0.0 10 53
112 A 113 SER S G h > X TS+ 0 0 -58.9 -10.4 179.2 88.5 74.3 53.8 109 -1.7 116 -2.8 38 -0.8 115 -1.9 14 60
113 A 114 GLY G H H > < TS+ 0 0 -55.7 -36.5 -179.5 63.3 78.6 28.3 110 -2.4 117 -2.0 0 0.0 0 0.0 14 67
114 A 115 MET M H H 4 < TS+ 0 0 -61.8 -20.2 179.0 32.6 114.1 45.3 111 -2.0 87 -2.7 0 0.0 0 0.0 14 51
115 A 116 TYR Y H H > < TS+ 0 0 -101.4 -45.5 -177.6 47.4 119.8 35.5 112 -1.9 119 -1.0 0 0.0 0 0.0 13 63
116 A 117 SER S H H X TS+ 0 0 -67.8 -43.2 -178.6 55.2 105.6 27.8 112 -2.8 120 -2.9 0 0.0 0 0.0 12 73
117 A 118 LEU L H H X TS+ 0 0 -60.6 -46.7 179.8 47.9 107.6 22.5 113 -2.0 121 -1.8 0 0.0 0 0.0 12 71
118 A 119 PRO P H H 4 TS+ 0 0 -63.0 -30.6 179.6 47.8 115.5 31.2 0 0.0 0 0.0 0 0.0 0 0.0 13 54
119 A 120 PHE F H H < > TS+ 0 0 -74.0 -43.7 179.0 55.1 106.5 24.6 115 -1.0 122 -1.6 0 0.0 0 0.0 14 57
120 A 121 LEU L H H < 3 TS+ 0 0 -57.2 -34.6 -178.1 41.0 115.8 30.5 116 -2.9 0 0.0 0 0.0 0 0.0 12 67
121 A 122 THR T T h < 3 TS+ 0 0 -99.7 10.3 180.0 123.7 87.0 73.2 117 -1.8 0 0.0 0 0.0 0 0.0 11 53
122 A 123 ALA A S t X TS- 0 0 -72.1 149.1 179.9 -86.4 75.7 114.1 119 -1.6 125 -1.9 0 0.0 0 0.0 9 40
123 A 124 PRO P T T 3 TS- 0 0 -57.0 126.8 179.1 -0.3 111.4 108.0 0 0.0 0 0.0 0 0.0 0 0.0 4 27
124 A 125 GLY G T T 3 TS+ 0 0 73.5 -3.1 -179.6 128.8 97.1 65.2 0 0.0 126 -1.5 0 0.0 0 0.0 4 22
125 A 126 SER S t < T + 0 0 -87.2 80.8 179.2 165.1 27.6 127.1 122 -1.9 127 -0.8 0 0.0 0 0.0 8 38
126 A 127 GLN Q - 0 0 -102.6 108.1 -178.7 -160.6 19.0 149.3 124 -1.5 0 0.0 0 0.0 0 0.0 9 39
127 A 128 LEU L - 0 0 -86.8 156.5 179.9 -128.7 23.7 119.3 125 -0.8 0 0.0 0 0.0 0 0.0 11 50
128 A 129 PRO P S S S- 0 0 -72.5 -29.4 -179.6 -8.0 86.9 39.9 0 0.0 0 0.0 0 0.0 0 0.0 10 47
129 A 130 GLY G E E Af - 105 0 -167.7 154.2 -179.6 -153.4 54.6 166.8 104 -0.6 106 -2.0 0 0.0 0 0.0 12 55
130 A 131 PHE F E E Afa - 106 153 -137.9 127.8 -179.3 -173.1 5.0 173.6 152 -2.3 154 -2.2 0 0.0 0 0.0 14 68
131 A 132 VAL V E E Af - 107 0 -124.9 87.2 179.9 -174.0 10.8 140.8 106 -3.1 108 -2.2 0 0.0 0 0.0 12 76
132 A 133 PRO P E E Af - 108 0 -79.9 143.0 179.3 -165.1 9.4 123.9 0 0.0 156 -2.3 0 0.0 0 0.0 13 76
133 A 134 VAL V E E Afb S- 109 156 -130.2 81.0 -179.0 -48.8 73.7 137.9 108 -2.1 110 -2.2 0 0.0 0 0.0 12 73
134 A 135 ALA A S S S- 0 0 54.1 57.8 179.9 -167.0 82.3 16.8 156 -0.6 0 0.0 0 0.0 0 0.0 13 58
135 A 136 PRO P - 0 0 -72.4 157.1 177.1 -124.3 14.7 109.0 0 0.0 0 0.0 0 0.0 0 0.0 14 62
136 A 137 ILE I S S S+ 0 0 -93.6 169.0 178.4 38.0 88.5 120.8 110 -2.0 0 0.0 0 0.0 0 0.0 10 53
137 A 138 CYS C g > T + 0 0 67.3 13.6 -179.7 134.3 68.1 53.9 0 0.0 140 -1.8 0 0.0 0 0.0 12 47
138 A 139 THR T G G > T + 0 0 -65.2 -20.7 -179.8 57.9 69.9 41.7 0 0.0 141 -0.7 0 0.0 0 0.0 11 55
139 A 140 ASP D G G 3 TS+ 0 0 -86.4 -2.7 -179.1 71.0 91.4 62.0 0 0.0 0 0.0 0 0.0 0 0.0 7 38
140 A 141 LYS K G G < TS+ 0 0 -91.1 -4.6 179.2 73.8 86.1 61.8 137 -1.8 142 -0.5 0 0.0 0 0.0 6 38
141 A 142 ILE I S g < TS- 0 0 -110.0 123.2 -178.7 -131.3 84.7 162.2 138 -0.7 0 0.0 0 0.0 0 0.0 10 41
142 A 143 ASN N h > > T - 0 0 -79.7 153.5 -179.6 -108.8 20.8 114.0 140 -0.5 146 -1.8 0 0.0 145 -1.4 7 28
143 A 144 ALA A H H > 3 TS+ 0 0 -41.4 -46.2 -179.3 60.5 116.5 33.6 0 0.0 147 -3.0 0 0.0 0 0.0 8 27
144 A 145 ALA A H H > 3 TS+ 0 0 -55.1 -42.0 179.8 43.6 107.5 29.3 0 0.0 148 -0.6 0 0.0 0 0.0 6 24
145 A 146 ASN N H H 4 < TS+ 0 0 -73.5 -37.4 178.4 50.2 113.8 29.1 142 -1.4 0 0.0 0 0.0 0 0.0 9 33
146 A 147 TYR Y H H < > TS+ 0 0 -63.7 -47.6 -178.9 52.7 108.3 19.6 142 -1.8 149 -1.7 0 0.0 0 0.0 13 43
147 A 148 ALA A H H < 3 TS+ 0 0 -62.6 -18.2 180.0 60.2 103.3 46.9 143 -3.0 0 0.0 0 0.0 0 0.0 10 31
148 A 149 SER S T h < 3 TS+ 0 0 -85.1 -14.0 -179.2 95.9 82.8 52.7 144 -0.6 150 -0.6 0 0.0 0 0.0 8 32
149 A 150 VAL V t < T + 0 0 -83.9 116.9 -179.5 179.4 46.3 134.1 146 -1.7 0 0.0 0 0.0 0 0.0 11 41
150 A 151 LYS K + 0 0 -90.9 -12.2 -178.5 118.9 41.5 52.4 148 -0.6 0 0.0 0 0.0 0 0.0 9 36
151 A 152 THR T S S S- 0 0 -61.4 133.5 179.6 -106.2 73.2 107.1 0 0.0 0 0.0 0 0.0 0 0.0 10 45
152 A 153 PRO P - 0 0 -58.6 135.4 -178.7 -160.9 40.5 108.2 0 0.0 130 -2.3 0 0.0 0 0.0 10 46
153 A 154 ALA A E E Cga - 177 130 -128.7 143.1 177.0 -160.0 21.4 163.4 176 -1.9 178 -1.9 0 0.0 155 -0.6 12 57
154 A 155 LEU L E E Cg - 178 0 -118.4 101.4 -179.3 -155.4 17.9 159.1 130 -2.2 156 -0.9 0 0.0 0 0.0 12 59
155 A 156 ILE I E E Cg - 179 0 -82.8 108.8 -178.2 -178.0 19.6 134.9 178 -3.0 180 -3.1 153 -0.6 0 0.0 13 62
156 A 157 VAL V E E Cgb + 180 133 -113.3 138.8 177.6 139.3 12.9 152.6 132 -2.3 134 -0.6 154 -0.9 0 0.0 12 65
157 A 158 TYR Y E E Cg - 181 0 -169.8 155.6 179.8 -104.4 46.7 164.6 180 -1.6 182 -2.7 0 0.0 0 0.0 15 57
158 A 159 GLY G E E Cg > T - 182 0 -88.7 138.2 -178.9 -133.7 23.9 135.2 186 -0.6 161 -2.1 0 0.0 0 0.0 15 41
159 A 160 ASP D T e 3 TS+ 0 0 -67.2 -4.4 179.5 59.6 107.0 57.1 182 -1.7 0 0.0 0 0.0 0 0.0 13 33
160 A 161 GLN Q T T 3 TS+ 0 0 -100.4 -0.2 -178.9 94.5 86.1 67.0 185 -2.3 0 0.0 0 0.0 0 0.0 10 28
161 A 162 ASP D h > X T - 0 0 -98.1 113.5 179.8 -158.0 62.1 146.5 158 -2.1 164 -1.6 0 0.0 165 -0.8 11 35
162 A 163 PRO P H H > 3 TS+ 0 0 -61.6 -20.1 178.7 58.0 96.0 43.4 0 0.0 166 -1.1 0 0.0 0 0.0 8 29
163 A 164 MET M H H > 3 TS+ 0 0 -81.9 -16.4 -179.9 73.3 92.3 48.7 0 0.0 167 -2.3 0 0.0 0 0.0 8 39
164 A 165 GLY G H H > < TS+ 0 0 -59.3 -62.5 179.4 34.7 103.1 9.1 161 -1.6 168 -1.7 0 0.0 0 0.0 14 44
165 A 166 GLN Q H H X TS+ 0 0 -58.7 -45.0 -179.8 53.5 118.8 26.8 161 -0.8 169 -1.4 0 0.0 0 0.0 9 36
166 A 167 THR T H H X > TS+ 0 0 -56.2 -60.9 -179.2 40.6 112.1 15.4 162 -1.1 169 -0.8 0 0.0 170 -0.6 8 34
167 A 168 SER S H H X > TS+ 0 0 -61.7 -28.7 179.9 62.9 109.2 36.8 163 -2.3 171 -2.7 0 0.0 170 -0.8 13 49
168 A 169 PHE F H H X 3 TS+ 0 0 -64.6 -36.2 179.3 64.9 91.4 31.8 164 -1.7 172 -2.8 0 0.0 0 0.0 10 50
169 A 170 GLU E H H < < TS+ 0 0 -56.1 -30.6 -179.6 32.9 114.0 37.4 165 -1.4 0 0.0 166 -0.8 0 0.0 8 36
170 A 171 HIS H H H < X TS+ 0 0 -93.0 -46.0 -178.7 52.8 116.9 30.2 167 -0.8 173 -1.7 166 -0.6 0 0.0 10 43
171 A 172 LEU L H H < > TS+ 0 0 -61.5 -33.7 -179.3 72.5 92.9 33.5 167 -2.7 174 -2.9 0 0.0 0 0.0 10 57
172 A 173 LYS K T h < 3 TS+ 0 0 -58.3 -11.9 179.4 77.1 80.6 48.5 168 -2.8 0 0.0 0 0.0 0 0.0 8 44
173 A 174 GLN Q T T < T + 0 0 -74.2 -8.6 177.6 109.1 67.4 54.2 170 -1.7 0 0.0 0 0.0 0 0.0 9 37
174 A 175 LEU L S t < TS- 0 0 -69.1 125.9 -179.8 -137.4 73.1 124.8 171 -2.9 0 0.0 0 0.0 0 0.0 12 42
175 A 176 PRO P S S S+ 0 0 -49.9 -52.9 -179.1 39.0 91.4 25.4 0 0.0 177 -0.8 0 0.0 0 0.0 10 33
176 A 177 ASN N S e S+ 0 0 -108.6 97.8 179.7 133.2 84.8 147.5 0 0.0 153 -1.9 0 0.0 0 0.0 8 34
177 A 178 HIS H E E Cg - 153 0 -144.7 159.3 177.8 -163.1 34.9 166.0 175 -0.8 0 0.0 0 0.0 0 0.0 10 43
178 A 179 ARG R E E Cg - 154 0 -133.9 150.6 179.8 -132.3 23.0 161.4 153 -1.9 155 -3.0 0 0.0 0 0.0 7 37
179 A 180 VAL V E E Cg - 155 0 -112.7 141.4 178.5 -171.0 14.6 152.4 0 0.0 0 0.0 0 0.0 0 0.0 7 42
180 A 181 LEU L E E Cg - 156 0 -128.4 93.0 179.5 -171.2 10.2 149.1 155 -3.1 157 -1.6 0 0.0 182 -0.6 9 50
181 A 182 ILE I E E Cg - 157 0 -89.3 123.0 -179.9 -148.5 12.7 140.8 0 0.0 183 -0.8 0 0.0 0 0.0 8 48
182 A 183 MET M E E Cg > T - 158 0 -95.8 107.8 -178.3 -137.5 16.0 144.0 157 -2.7 159 -1.7 180 -0.6 185 -1.3 13 40
183 A 184 LYS K T T 3 TS+ 0 0 -66.8 134.6 179.8 10.5 82.8 112.3 181 -0.8 0 0.0 0 0.0 0 0.0 7 30
184 A 185 GLY G T T 3 TS+ 0 0 72.6 19.0 179.8 122.1 101.7 46.4 0 0.0 0 0.0 0 0.0 0 0.0 7 25
185 A 186 ALA A t < T - 0 0 -114.0 152.9 -179.7 -147.7 47.9 146.4 182 -1.3 160 -2.3 0 0.0 0 0.0 14 30
186 A 187 GLY G t > T - 0 0 -97.5 -152.5 -179.8 -58.7 49.2 87.4 0 0.0 189 -0.8 0 0.0 158 -0.6 11 34
187 A 188 HIS H T T 3 TS+ 0 0 -59.4 -52.7 179.3 46.4 135.4 18.9 0 0.0 189 -1.6 0 0.0 0 0.0 13 45
188 A 189 PRO P T h > > TS+ 0 0 -87.1 57.9 -177.3 162.0 76.7 110.0 0 0.0 191 -2.4 0 0.0 192 -1.0 9 53
189 A 190 CYS C H H > < T + 0 0 -49.8 -30.7 179.6 65.5 63.4 42.3 187 -1.6 193 -2.4 186 -0.8 0 0.0 12 51
190 A 191 TYR Y H H 4 3 TS+ 0 0 -66.0 -23.3 178.9 47.7 104.1 40.2 0 0.0 0 0.0 0 0.0 0 0.0 8 58
191 A 192 LEU L H H 4 < TS+ 0 0 -86.3 -29.7 179.7 50.1 111.1 39.3 188 -2.4 0 0.0 0 0.0 0 0.0 7 45
192 A 193 ASP D H H < TS+ 0 0 -75.7 -41.1 -179.3 21.5 126.6 26.0 188 -1.0 0 0.0 0 0.0 0 0.0 8 33
193 A 194 LYS K h X T + 0 0 -131.8 74.3 -179.7 167.7 68.7 127.0 189 -2.4 197 -2.4 0 0.0 0 0.0 10 32
194 A 195 PRO P H H > TS+ 0 0 -51.4 -47.8 -179.3 49.4 77.0 32.2 0 0.0 198 -2.9 0 0.0 0 0.0 9 37
195 A 196 GLU E H H > TS+ 0 0 -64.1 -47.8 179.9 45.1 113.2 20.1 0 0.0 199 -2.5 0 0.0 0 0.0 6 32
196 A 197 GLU E H H > TS+ 0 0 -62.6 -40.3 179.2 49.4 115.6 24.8 0 0.0 200 -2.4 0 0.0 0 0.0 8 35
197 A 198 TRP W H H X TS+ 0 0 -63.0 -50.6 -179.5 44.1 113.5 19.4 193 -2.4 201 -2.3 0 0.0 0 0.0 11 47
198 A 199 HIS H H H X TS+ 0 0 -64.4 -39.1 179.1 49.7 114.4 28.5 194 -2.9 202 -2.6 0 0.0 0 0.0 11 46
199 A 200 THR T H H X TS+ 0 0 -65.7 -49.1 179.8 45.3 112.9 18.8 195 -2.5 203 -2.5 0 0.0 0 0.0 8 34
200 A 201 GLY G H H X TS+ 0 0 -61.1 -39.6 -179.7 51.3 114.0 25.9 196 -2.4 204 -2.0 0 0.0 0 0.0 9 42
201 A 202 LEU L H H X TS+ 0 0 -62.5 -53.3 -179.5 43.9 112.1 17.7 197 -2.3 205 -2.7 0 0.0 0 0.0 8 59
202 A 203 LEU L H H X TS+ 0 0 -60.2 -43.0 179.4 53.8 111.7 24.8 198 -2.6 206 -1.9 0 0.0 0 0.0 10 46
203 A 204 ASP D H H X TS+ 0 0 -57.9 -42.5 179.5 47.0 111.6 24.6 199 -2.5 207 -1.1 0 0.0 0 0.0 8 33
204 A 205 PHE F H H < > TS+ 0 0 -63.8 -55.3 -179.4 50.3 109.9 14.5 200 -2.0 207 -0.9 0 0.0 0 0.0 9 43
205 A 206 LEU L H H < > TS+ 0 0 -55.2 -30.2 179.3 61.8 104.2 37.9 201 -2.7 208 -1.2 0 0.0 0 0.0 8 50
206 A 207 GLN Q H H < 3 TS+ 0 0 -64.4 -40.3 -178.9 56.7 97.5 27.4 202 -1.9 0 0.0 0 0.0 0 0.0 6 33
207 A 208 GLY G T h < < T 0 0 -76.5 8.7 180.0 999.9 999.9 70.5 203 -1.1 0 0.0 204 -0.9 0 0.0 5 26
208 A 209 LEU L t < T 0 0 -87.7 999.9 999.9 999.9 999.9 135.6 205 -1.2 0 0.0 0 0.0 0 0.0 7 34
1imjA.pdb
1IMJ HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEE EEETTEEE EEEEE SSS S EEEE TT HHHHHHHTHHHHHHHTT EEEEE TTSGGGTTS SS TTS THHHHHHHHHHT Kabs/Sand
chirality +--+-+-++-+--+---+---+--+-++----------++--++++++-++++++++-+--+-----++--++++---+--++----++++++++++-+ chirality
bends SSS SSS S SS SSSSSSSSSSSSSSSSS SSSSS SS SS SSS SSSSSSSSSSS bends
turns TTTT TTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTT TTTT TTTTTTTTTTTTT turns
5-turns >5555< >5555< >5555 5-turns
3-turns >33< >33<>33< >33< >33< >33X>3X<3< >33< >33< 3-turns
bridge-2 CCCC eee dddd bridge-2
bridge-1 AAA BBB BBB AAA dddd CCCC bridge-1
sheets AAA BBB BBB AAAAA AAAA AAAAA sheets
4-turns >>>>X<<>>X<<<< >>>>XXXX<<<< 4-turns
summary EEE EEETTEEEeEEEEE SSS SeEEEEe tTTthHHHHHHHhHHHHHHHhTtEEEEEetTTgGGGgTt SStTTt thHHHHHHHHHHh summary
sequence AASVEQREGTIQVQGQALFFREALPGSGQARFSVLLLHGIRFSSETWQNLGTLHRLAQAGYRAVAIDLPGLGHSKEAAAPAPIGELAPGSFLAAVVDALE sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand S EEEEEGGGHHHHHHHHTSTT SEEEEES S GGGS HHHHHT S EEEEEETT HHHHHHHHHHTTSSSEEEEEETT TTHHHH HHHHHHH Kabs/Sand
chirality ---------++++++++++++--++----------+++++--++++++++-----+--++-++++++++++++-++------++--++++++++++++++ chirality
bends S SSSSSSSSSSSSSSS S SS S SSS SSSSSS S SS SSSSSSSSSSS SSS SS SS SSS SSSSSSS bends
turns T TTTTTTTTTTTTTTTTT TTTTTTTTTTTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTT turns
5-turns < 5-turns
3-turns >>>X<<< >33X33< >>3<<>33<>33< >33X33< >>33<< >33<>3><3< 3-turns
bridge-2 fffff a b a b bridge-2
bridge-1 eee fffff gggggg gggggg bridge-1
sheets AAAAA AAAAA CCCCCC CCCCCC sheets
4-turns >>4>XX4<<< >>>4<<< >>>>XXXX<<<< >>44>>XXXX 4-turns
summary t SeEEEEEeThHHHHHHHHhtTTt SEEEEES SgGGGghHHHHHht S EEEEEEeThHHHHHHHHHHhTtSeEEEEEETTttThHHHHhHHHHHHH summary
sequence LGPPVVISPSLSGMYSLPFLTAPGSQLPGFVPVAPICTDKINAANYASVKTPALIVYGDQDPMGQTSFEHLKQLPNHRVLIMKGAGHPCYLDKPEEWHTG sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHHT Kabs/Sand
chirality ++++++ chirality
bends SSSSSS bends
turns TTTTTTTT turns
5-turns 5-turns
3-turns >>3<< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns XXX<<<< 4-turns
summary HHHHHHht summary
sequence LLDFLQGL sequence