Secondary structure calculation program - copyright by David Keith Smith, 1989
1a7tA.pdb
1A7T HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 227
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 4 SER S 0 0 999.9 164.4 177.4 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 25
2 A 5 VAL V E E AA - 10 0 -134.9 115.8 179.6 -141.1 999.9 167.4 10 -2.0 10 -2.0 0 0.0 4 -1.1 6 24
3 A 6 LYS K E E AA + 9 0 -80.3 99.3 -179.9 178.8 20.9 136.0 0 0.0 0 0.0 0 0.0 0 0.0 8 25
4 A 7 ILE I e - 0 0 -72.6 -27.4 176.5 -15.6 68.3 33.5 2 -1.1 0 0.0 8 -0.8 0 0.0 8 33
5 A 8 SER S S S S- 0 0 -153.8 -167.2 -179.1 -73.6 84.6 148.8 8 -2.1 0 0.0 0 0.0 0 0.0 6 29
6 A 9 ASP D S S S+ 0 0 -67.3 -37.5 179.7 24.6 129.3 24.6 0 0.0 0 0.0 0 0.0 0 0.0 5 25
7 A 10 ASP D S e S+ 0 0 -107.8 3.2 -175.6 67.0 115.1 74.9 0 0.0 23 -2.6 0 0.0 0 0.0 8 37
8 A 11 ILE I E E A B + 0 22 -135.2 132.5 177.5 170.3 47.6 171.8 0 0.0 5 -2.1 0 0.0 4 -0.8 13 46
9 A 12 SER S E E AAB - 3 21 -132.7 157.8 -176.2 -151.9 15.9 156.4 21 -1.8 21 -2.5 0 0.0 0 0.0 12 43
10 A 13 ILE I E E AAB - 2 20 -132.7 141.7 178.5 -164.2 4.7 171.2 2 -2.0 2 -2.0 0 0.0 0 0.0 12 50
11 A 14 THR T E E A B - 0 19 -126.8 131.5 179.6 -134.1 18.9 170.9 19 -3.2 19 -3.1 0 0.0 13 -0.5 9 43
12 A 15 GLN Q E E A B + 0 18 -85.3 128.6 178.2 174.1 24.7 140.4 0 0.0 0 0.0 0 0.0 0 0.0 9 40
13 A 16 LEU L e - 0 0 -97.5 -31.9 -175.6 -6.8 67.5 39.8 17 -2.9 0 0.0 11 -0.5 0 0.0 8 38
14 A 17 SER S S S S- 0 0 -151.5 176.3 -177.1 -82.4 87.8 148.1 17 -1.6 0 0.0 0 0.0 0 0.0 7 34
15 A 18 ASP D S S S+ 0 0 -65.2 -26.0 -178.3 27.9 130.9 31.1 0 0.0 0 0.0 0 0.0 0 0.0 5 30
16 A 19 LYS K S e S+ 0 0 -112.1 1.7 -173.3 73.3 111.9 63.2 0 0.0 40 -2.7 0 0.0 0 0.0 8 46
17 A 20 VAL V E E A C + 0 39 -127.4 130.5 -178.9 173.1 46.5 163.0 0 0.0 13 -2.9 0 0.0 14 -1.6 11 55
18 A 21 TYR Y E E ABC - 12 38 -128.8 151.1 176.3 -149.3 17.4 159.3 38 -2.9 38 -2.6 0 0.0 0 0.0 12 56
19 A 22 THR T E E ABC - 11 37 -120.1 139.6 178.7 -158.8 14.5 164.0 11 -3.1 11 -3.2 0 0.0 0 0.0 12 62
20 A 23 TYR Y E E ABC - 10 36 -116.0 158.8 176.7 -152.2 9.9 151.8 36 -2.2 36 -1.7 0 0.0 0 0.0 12 63
21 A 24 VAL V E E ABC - 9 35 -122.0 125.7 177.2 -166.8 12.4 175.5 9 -2.5 9 -1.8 0 0.0 0 0.0 12 55
22 A 25 SER S E E ABC - 8 34 -119.0 132.7 -177.5 -151.1 8.7 165.9 34 -3.5 34 -3.1 0 0.0 0 0.0 13 58
23 A 26 LEU L E E A C + 0 33 -104.7 136.7 -180.0 163.2 21.2 143.0 7 -2.6 0 0.0 0 0.0 0 0.0 10 44
24 A 27 ALA A E E A C - 0 32 -151.9 138.7 177.3 -127.2 36.2 166.7 32 -1.5 32 -3.1 0 0.0 26 -0.6 9 38
25 A 28 GLU E E E A C - 0 31 -85.9 119.4 -177.0 -171.9 31.4 142.0 0 0.0 27 -0.5 0 0.0 0 0.0 8 24
26 A 29 ILE I E E >A C> T - 0 30 -119.9 121.0 -178.1 -112.2 28.3 170.0 30 -3.0 30 -2.5 24 -0.6 29 -2.1 8 22
27 A 30 GLU E T T 4 3 TS+ 0 0 -55.1 132.7 -179.7 18.1 102.4 102.5 25 -0.5 0 0.0 0 0.0 0 0.0 5 13
28 A 31 GLY G T T 4 3 TS+ 0 0 93.9 -18.1 -177.4 50.6 129.0 77.1 0 0.0 0 0.0 0 0.0 0 0.0 4 10
29 A 32 TRP W T T 4 < TS- 0 0 -122.7 -29.8 178.7 -145.0 91.5 49.2 26 -2.1 0 0.0 0 0.0 0 0.0 7 21
30 A 33 GLY G E E TS- 0 44 -150.3 123.2 177.5 -19.4 73.3 164.0 44 -2.9 44 -1.8 0 0.0 0 0.0 10 37
42 A 45 ASN N T T 3 TS- 0 0 48.6 50.4 178.2 -48.2 126.6 31.8 0 0.0 0 0.0 0 0.0 0 0.0 6 26
43 A 46 HIS H T e 3 TS+ 0 0 69.3 12.7 177.4 108.2 118.1 53.9 0 0.0 71 -2.3 0 0.0 0 0.0 8 31
44 A 47 GLN Q E E ADe< T - 41 71 -117.6 145.3 -179.1 -161.1 51.3 158.5 41 -1.8 41 -2.9 0 0.0 0 0.0 12 41
45 A 48 ALA A E E ADe - 40 72 -129.3 152.7 174.9 -154.8 12.5 158.7 71 -2.5 73 -2.3 0 0.0 74 -1.4 14 54
46 A 49 ALA A E E ADe - 39 74 -120.5 138.5 176.5 -150.2 12.9 164.4 39 -2.8 39 -2.4 0 0.0 0 0.0 13 65
47 A 50 LEU L E E ADe - 38 75 -105.1 128.0 176.1 -156.6 2.5 160.9 74 -2.3 76 -1.8 0 0.0 49 -0.6 13 83
48 A 51 LEU L E E ADe S- 37 76 -107.2 109.4 -174.8 -13.8 71.4 165.8 37 -2.8 37 -1.9 0 0.0 0 0.0 11 78
49 A 52 ASP D S e S- 0 0 74.4 147.9 173.6 -120.0 76.1 62.8 76 -1.5 0 0.0 47 -0.6 0 0.0 14 78
50 A 53 THR T - 0 0 -109.7 162.1 170.4 -99.7 29.0 147.7 84 -1.8 0 0.0 0 0.0 0 0.0 15 75
51 A 54 PRO P - 0 0 -59.9 175.8 -175.9 -81.8 57.7 92.3 0 0.0 87 -0.7 0 0.0 0 0.0 17 63
52 A 55 ILE I S S S+ 0 0 -64.3 -21.2 -180.0 20.9 104.3 49.9 0 0.0 0 0.0 0 0.0 0 0.0 15 52
53 A 56 ASN N S h > TS- 0 0 -147.8 172.5 -178.7 -103.0 79.5 156.3 0 0.0 57 -1.7 0 0.0 0 0.0 10 41
54 A 57 ASP D H H > TS+ 0 0 -62.8 -36.5 -177.1 59.2 113.6 37.9 0 0.0 58 -2.8 0 0.0 0 0.0 12 36
55 A 58 ALA A H H > TS+ 0 0 -59.1 -51.7 177.2 39.8 109.6 28.9 0 0.0 59 -1.9 0 0.0 0 0.0 7 33
56 A 59 GLN Q H H > TS+ 0 0 -66.9 -32.6 178.1 54.5 116.0 32.7 0 0.0 60 -2.1 0 0.0 0 0.0 12 45
57 A 60 THR T H H X TS+ 0 0 -65.5 -46.6 178.4 49.3 107.1 21.4 53 -1.7 61 -2.8 0 0.0 0 0.0 13 59
58 A 61 GLU E H H X TS+ 0 0 -59.7 -39.1 -179.9 50.8 110.9 24.3 54 -2.8 62 -2.3 0 0.0 0 0.0 9 42
59 A 62 MET M H H X TS+ 0 0 -67.2 -38.0 -179.3 46.5 112.3 26.9 55 -1.9 63 -1.4 0 0.0 0 0.0 8 42
60 A 63 LEU L H H X TS+ 0 0 -69.0 -42.8 -179.8 48.6 112.6 22.0 56 -2.1 64 -1.9 0 0.0 0 0.0 9 60
61 A 64 VAL V H H X TS+ 0 0 -66.0 -38.3 179.8 54.4 108.5 25.3 57 -2.8 65 -2.1 0 0.0 0 0.0 9 58
62 A 65 ASN N H H X TS+ 0 0 -64.1 -34.7 -178.8 50.6 108.5 30.2 58 -2.3 66 -2.4 0 0.0 0 0.0 8 38
63 A 66 TRP W H H X >TS+ 0 0 -71.9 -36.7 -178.3 52.4 106.6 28.1 59 -1.4 67 -3.0 0 0.0 68 -1.1 10 44
64 A 67 VAL V H H X 5TS+ 0 0 -65.8 -44.4 177.9 44.2 114.6 17.8 60 -1.9 70 -1.4 0 0.0 68 -1.2 12 50
65 A 68 THR T H H X 5TS+ 0 0 -59.9 -60.1 -179.6 34.0 122.9 9.5 61 -2.1 69 -1.0 0 0.0 0 0.0 11 32
66 A 69 ASP D H H < 5TS+ 0 0 -67.8 -39.5 -177.3 25.0 133.4 32.9 62 -2.4 0 0.0 0 0.0 0 0.0 8 21
67 A 70 SER S H H < 5TS+ 0 0 -102.8 -25.3 179.2 35.5 131.9 37.4 63 -3.0 0 0.0 0 0.0 0 0.0 6 31
68 A 71 LEU L H H < > TS- 0 0 -71.4 164.3 -175.5 -106.3 79.2 98.7 0 0.0 85 -2.0 0 0.0 84 -1.9 7 58
82 A 85 GLY G H H > 3 TS+ 0 0 -61.6 -31.2 178.1 62.5 116.8 38.8 0 0.0 86 -1.6 0 0.0 0 0.0 9 57
83 A 86 ASP D H H 4 3 TS+ 0 0 -77.4 9.8 175.4 37.5 113.8 70.3 0 0.0 0 0.0 0 0.0 0 0.0 10 60
84 A 87 CYS C H H 4 < TS+ 0 0 -120.1 -40.8 -177.5 14.3 135.0 52.9 81 -1.9 50 -1.8 0 0.0 0 0.0 14 70
85 A 88 ILE I H H < > TS+ 0 0 -126.9 19.3 -177.9 117.7 83.1 78.0 81 -2.0 88 -1.9 0 0.0 0 0.0 15 65
86 A 89 GLY G T h < 3 TS+ 0 0 -59.2 -30.8 -179.0 34.9 89.0 37.7 82 -1.6 0 0.0 0 0.0 0 0.0 13 55
87 A 90 GLY G T h > 3 TS+ 0 0 -109.7 15.5 -179.8 109.2 81.8 80.2 51 -0.7 91 -1.3 0 0.0 0 0.0 14 52
88 A 91 LEU L H H > < TS+ 0 0 -62.7 -31.5 177.6 66.8 70.9 37.6 85 -1.9 92 -2.6 0 0.0 0 0.0 10 56
89 A 92 GLY G H H > TS+ 0 0 -50.8 -49.6 177.6 46.3 102.1 22.0 0 0.0 93 -1.6 0 0.0 0 0.0 9 44
90 A 93 TYR Y H H > TS+ 0 0 -61.9 -41.1 -179.3 48.9 113.2 24.1 0 0.0 94 -1.3 0 0.0 0 0.0 10 40
91 A 94 LEU L H H < >TS+ 0 0 -70.6 -36.5 -179.6 55.2 107.7 27.9 87 -1.3 96 -2.3 0 0.0 0 0.0 9 48
92 A 95 GLN Q H H < >5TS+ 0 0 -65.4 -39.1 178.5 49.2 106.3 30.5 88 -2.6 95 -1.2 0 0.0 0 0.0 9 38
93 A 96 ARG R H H < 35TS+ 0 0 -65.4 -34.3 178.6 57.5 107.7 30.2 89 -1.6 0 0.0 0 0.0 0 0.0 7 26
94 A 97 LYS K T h < 35TS- 0 0 -72.8 -6.1 178.4 -111.3 119.2 60.0 90 -1.3 0 0.0 0 0.0 0 0.0 6 32
95 A 98 GLY G T T <5T + 0 0 85.4 10.0 175.3 158.0 60.2 53.3 92 -1.2 0 0.0 0 0.0 0 0.0 7 29
96 A 99 VAL V t Ag > T - 120 0 -62.2 132.4 175.9 -126.9 43.9 115.0 0 0.0 105 -2.2 0 0.0 104 -0.7 15 53
102 A 105 GLN Q H H > 3 TS+ 0 0 -51.3 -33.6 179.7 60.8 112.6 28.5 120 -2.9 106 -2.6 0 0.0 0 0.0 9 40
103 A 106 MET M H H > 3 TS+ 0 0 -64.4 -35.0 177.5 49.5 103.2 30.1 0 0.0 107 -1.9 0 0.0 0 0.0 8 49
104 A 107 THR T H H > < TS+ 0 0 -66.2 -44.9 178.8 50.4 110.2 27.0 101 -0.7 108 -2.7 0 0.0 0 0.0 12 56
105 A 108 ILE I H H X TS+ 0 0 -59.0 -49.6 177.7 49.2 110.4 19.0 101 -2.2 109 -2.7 0 0.0 0 0.0 14 44
106 A 109 ASP D H H X TS+ 0 0 -58.5 -40.6 177.2 48.2 113.1 26.5 102 -2.6 110 -2.0 0 0.0 0 0.0 8 31
107 A 110 LEU L H H X TS+ 0 0 -66.2 -44.2 179.2 49.5 111.0 22.8 103 -1.9 111 -1.8 0 0.0 0 0.0 9 36
108 A 111 ALA A H H X >TS+ 0 0 -61.5 -46.9 179.8 50.7 110.7 20.1 104 -2.7 113 -1.9 0 0.0 112 -0.7 12 40
109 A 112 LYS K H H < >5TS+ 0 0 -57.9 -43.2 -179.9 48.6 110.9 25.0 105 -2.7 112 -0.8 0 0.0 0 0.0 10 26
110 A 113 GLU E H H < 35TS+ 0 0 -62.5 -39.2 -175.2 46.8 113.7 35.6 106 -2.0 0 0.0 0 0.0 0 0.0 7 17
111 A 114 LYS K H H < 35TS- 0 0 -89.4 -2.4 179.2 -106.0 112.2 65.6 107 -1.8 0 0.0 0 0.0 0 0.0 6 20
112 A 115 GLY G T h < <5TS+ 0 0 85.4 22.8 179.9 131.6 74.9 44.2 109 -0.8 0 0.0 108 -0.7 0 0.0 6 19
113 A 116 LEU L t TS- 131 0 -106.8 83.2 -175.2 -48.8 85.6 142.3 131 -3.1 131 -1.9 126 -0.6 0 0.0 13 42
129 A 132 ASP D T T 3 TS- 0 0 52.6 43.9 178.8 -34.9 122.7 26.8 127 -1.0 0 0.0 0 0.0 0 0.0 7 27
130 A 133 GLY G T T 3 TS+ 0 0 104.1 -29.6 177.1 112.5 114.1 91.3 0 0.0 0 0.0 0 0.0 0 0.0 5 24
131 A 134 MET M E E BH < T - 128 0 -75.7 123.2 -177.5 -133.1 65.9 127.2 128 -1.9 128 -3.1 0 0.0 0 0.0 8 35
132 A 135 PRO P E E BH - 127 0 -84.5 138.6 172.9 -169.0 20.7 129.8 0 0.0 0 0.0 0 0.0 0 0.0 11 40
133 A 136 LEU L E E BH - 126 0 -116.5 118.5 -176.7 -152.8 19.1 175.6 126 -2.4 126 -2.6 0 0.0 135 -0.7 12 54
134 A 137 GLN Q E E BHI - 125 150 -106.1 115.4 178.1 -164.4 8.5 153.0 150 -2.9 150 -3.1 0 0.0 0 0.0 12 51
135 A 138 CYS C E E BHI - 124 149 -96.2 129.7 177.1 -177.0 8.6 146.3 124 -2.5 124 -2.0 133 -0.7 0 0.0 12 57
136 A 139 TYR Y E E BHI - 123 148 -130.5 141.0 172.3 -156.7 22.9 170.9 148 -2.1 148 -1.8 0 0.0 138 -0.7 10 51
137 A 140 TYR Y e + 0 0 -109.8 111.1 -178.0 167.2 22.4 160.7 122 -3.0 0 0.0 0 0.0 0 0.0 12 54
138 A 141 LEU L - 0 0 -107.6 4.6 176.5 -72.1 56.0 68.6 136 -0.7 0 0.0 0 0.0 0 0.0 9 52
139 A 142 GLY G - 0 0 128.9 173.1 179.1 -43.0 67.5 127.7 0 0.0 0 0.0 0 0.0 0 0.0 12 46
140 A 143 GLY G + 0 0 -69.1 163.9 177.9 133.6 58.3 100.0 0 0.0 0 0.0 0 0.0 0 0.0 14 46
141 A 144 GLY G S S S+ 0 0 -166.7 -119.0 178.3 2.3 76.4 119.0 143 -1.8 178 -2.5 0 0.0 0 0.0 15 56
142 A 145 HIS H S S S+ 0 0 -54.8 -38.0 174.9 13.8 143.5 30.4 0 0.0 0 0.0 0 0.0 0 0.0 15 56
143 A 146 ALA A S t > TS- 0 0 -130.2 154.0 178.5 -117.7 85.3 162.1 0 0.0 141 -1.8 0 0.0 146 -0.9 13 54
144 A 147 THR T T T 3 TS+ 0 0 -65.3 -21.1 -176.0 38.7 113.9 32.0 176 -1.2 0 0.0 0 0.0 0 0.0 10 47
145 A 148 ASP D T T 3 TS+ 0 0 -110.6 6.2 -176.4 139.9 81.1 69.4 0 0.0 0 0.0 0 0.0 0 0.0 13 57
146 A 149 ASN N t < T - 0 0 -57.1 137.1 -179.8 -173.7 28.6 101.3 143 -0.9 0 0.0 0 0.0 0 0.0 17 69
147 A 150 ILE I - 0 0 -117.8 -178.1 171.7 -133.4 16.7 124.9 78 -1.6 0 0.0 0 0.0 0 0.0 14 69
148 A 151 VAL V E E BI - 136 0 -132.5 157.0 176.4 -145.5 10.2 165.4 136 -1.8 136 -2.1 0 0.0 0 0.0 12 76
149 A 152 VAL V E E BIJ - 135 158 -127.1 122.6 179.7 -161.8 11.7 169.5 158 -2.0 158 -3.2 0 0.0 0 0.0 11 74
150 A 153 TRP W E E BIJ - 134 157 -102.6 134.8 178.2 -159.6 7.5 148.0 134 -3.1 134 -2.9 0 0.0 0 0.0 12 59
151 A 154 LEU L e > > T - 0 0 -113.7 88.1 -176.4 -172.5 10.2 151.5 156 -2.4 155 -1.9 0 0.0 154 -1.4 11 55
152 A 155 PRO P T T 4 3 TS+ 0 0 -57.3 -34.2 -178.3 54.4 79.5 35.6 0 0.0 0 0.0 0 0.0 0 0.0 9 39
153 A 156 THR T T T 4 3 TS+ 0 0 -75.3 -15.4 -177.9 32.4 120.2 48.4 0 0.0 0 0.0 0 0.0 0 0.0 6 33
154 A 157 GLU E T T 4 < TS- 0 0 -112.3 -15.8 -176.9 -129.6 98.7 58.7 151 -1.4 0 0.0 0 0.0 0 0.0 6 37
155 A 158 ASN N e < T + 0 0 63.0 41.2 179.6 135.2 62.6 30.3 151 -1.9 197 -3.6 0 0.0 198 -1.2 11 41
156 A 159 ILE I E E B k - 0 198 -119.8 135.0 178.1 -162.9 38.5 157.3 0 0.0 151 -2.4 0 0.0 0 0.0 12 52
157 A 160 LEU L E E BJk - 150 199 -117.8 128.8 172.3 -151.8 11.4 171.0 198 -2.2 200 -2.2 0 0.0 159 -0.8 13 68
158 A 161 PHE F E E BJk + 149 200 -96.4 102.8 -178.1 175.6 20.7 154.3 149 -3.2 149 -2.0 0 0.0 0 0.0 12 77
159 A 162 GLY G E E B *> T - 0 0 -80.5 -27.2 -179.8 -163.8 19.5 39.3 200 -2.0 162 -0.7 157 -0.8 0 0.0 13 77
160 A 163 GLY G E E B k> T - 0 201 75.3 -166.3 -178.3 -25.7 52.7 101.3 200 -1.5 163 -2.0 0 0.0 202 -1.2 15 79
161 A 164 CYS C T G 3 TS+ 0 0 -63.2 -15.9 175.9 78.6 120.0 50.1 0 0.0 0 0.0 0 0.0 0 0.0 12 76
162 A 165 MET M T G < TS+ 0 0 -66.3 -11.8 175.9 65.6 94.2 44.7 159 -0.7 0 0.0 0 0.0 0 0.0 12 76
163 A 166 LEU L S g < TS- 0 0 -112.5 138.9 176.0 -150.6 74.9 152.6 160 -2.0 202 -0.9 0 0.0 0 0.0 12 72
164 A 167 LYS K - 0 0 -102.1 147.0 -179.0 -116.6 22.2 137.7 0 0.0 0 0.0 0 0.0 0 0.0 14 59
165 A 168 ASP D t > T - 0 0 -77.5 169.2 -175.5 -100.6 33.2 107.8 0 0.0 168 -0.9 0 0.0 0 0.0 14 45
166 A 169 ASN N T T 3 TS+ 0 0 -71.2 -12.2 -179.1 54.2 120.0 53.5 0 0.0 0 0.0 0 0.0 0 0.0 10 35
167 A 170 GLN Q T T 3 TS+ 0 0 -94.9 -11.9 179.8 95.2 90.2 52.6 0 0.0 0 0.0 0 0.0 0 0.0 5 28
168 A 171 THR T t < T + 0 0 -85.6 129.1 -174.7 170.8 41.9 123.8 165 -0.9 0 0.0 0 0.0 0 0.0 7 35
169 A 172 THR T + 0 0 -117.6 -8.4 -177.8 72.4 54.3 56.7 0 0.0 0 0.0 0 0.0 0 0.0 6 29
170 A 173 SER S S S S- 0 0 -112.2 151.6 178.4 -127.2 75.9 142.1 0 0.0 0 0.0 0 0.0 0 0.0 5 34
171 A 174 ILE I - 0 0 -67.1 -22.4 177.5 -169.5 51.1 40.8 0 0.0 0 0.0 0 0.0 0 0.0 8 48
172 A 175 GLY G + 0 0 75.2 -148.7 -178.7 13.5 46.4 112.6 0 0.0 174 -0.6 0 0.0 0 0.0 4 43
173 A 176 ASN N + 0 0 -69.8 108.5 179.9 163.5 59.3 125.2 0 0.0 0 0.0 0 0.0 0 0.0 7 40
174 A 177 ILE I t > T + 0 0 -117.3 30.8 179.9 117.9 34.2 85.4 172 -0.6 177 -0.8 0 0.0 0 0.0 10 36
175 A 178 SER S T T 3 TS+ 0 0 -68.7 -22.2 177.8 24.0 93.0 42.0 0 0.0 0 0.0 0 0.0 0 0.0 4 25
176 A 179 ASP D T T 3 TS+ 0 0 -124.9 16.4 -177.4 119.0 102.0 85.1 0 0.0 144 -1.2 0 0.0 0 0.0 8 33
177 A 180 ALA A t < T - 0 0 -83.5 160.2 174.5 -142.8 60.0 116.3 174 -0.8 179 -0.6 0 0.0 0 0.0 12 44
178 A 181 ASP D t > > T + 0 0 -118.4 79.7 -176.4 179.7 25.3 147.8 141 -2.5 182 -1.9 0 0.0 181 -0.6 12 36
179 A 182 VAL V T T 4 3 TS+ 0 0 -55.3 -37.9 -177.8 53.7 76.1 32.2 177 -0.6 0 0.0 0 0.0 0 0.0 12 42
180 A 183 THR T T T 4 3 TS+ 0 0 -75.3 -23.0 177.6 41.1 113.7 40.2 0 0.0 0 0.0 0 0.0 0 0.0 7 36
181 A 184 ALA A T h > < TS+ 0 0 -91.4 -20.6 -176.7 83.8 96.4 43.1 178 -0.6 185 -2.6 0 0.0 0 0.0 10 35
182 A 185 TRP W H H X TS+ 0 0 -50.0 -54.8 -179.5 47.2 88.4 23.5 178 -1.9 186 -2.2 0 0.0 0 0.0 15 51
183 A 186 PRO P H H > TS+ 0 0 -57.4 -36.0 -180.0 50.6 113.6 25.4 0 0.0 187 -1.7 0 0.0 0 0.0 12 43
184 A 187 LYS K H H > TS+ 0 0 -67.3 -46.6 178.2 51.7 107.9 23.4 0 0.0 188 -1.9 0 0.0 0 0.0 9 37
185 A 188 THR T H H X TS+ 0 0 -57.3 -38.8 -179.6 52.1 108.3 29.9 181 -2.6 189 -2.5 0 0.0 0 0.0 12 47
186 A 189 LEU L H H X TS+ 0 0 -65.8 -37.6 177.5 53.7 106.4 26.8 182 -2.2 190 -3.3 0 0.0 0 0.0 10 57
187 A 190 ASP D H H X TS+ 0 0 -65.1 -36.0 177.6 46.6 110.5 29.7 183 -1.7 191 -2.3 0 0.0 0 0.0 8 36
188 A 191 LYS K H H X TS+ 0 0 -72.6 -38.4 176.5 49.8 112.6 24.1 184 -1.9 192 -2.3 0 0.0 0 0.0 9 40
189 A 192 VAL V H H X TS+ 0 0 -63.3 -42.8 178.5 50.2 111.5 19.1 185 -2.5 193 -1.6 0 0.0 0 0.0 10 56
190 A 193 LYS K H H < TS+ 0 0 -63.4 -43.5 179.8 44.3 113.1 20.8 186 -3.3 0 0.0 0 0.0 0 0.0 10 45
191 A 194 ALA A H H < TS+ 0 0 -70.5 -33.1 -177.8 49.3 114.5 33.9 187 -2.3 0 0.0 0 0.0 0 0.0 7 27
192 A 195 LYS K H H < TS+ 0 0 -80.6 -26.9 -177.9 32.6 117.0 37.8 188 -2.3 0 0.0 0 0.0 0 0.0 6 35
193 A 196 PHE F h < > T + 0 0 -130.1 56.7 -178.7 146.2 62.7 115.3 189 -1.6 196 -1.4 0 0.0 0 0.0 9 42
194 A 197 PRO P T T 3 TS+ 0 0 -64.5 -23.0 -178.4 57.8 72.0 38.5 0 0.0 0 0.0 0 0.0 0 0.0 7 31
195 A 198 SER S T T 3 T + 0 0 -93.9 14.2 -179.7 132.4 69.1 77.7 0 0.0 0 0.0 0 0.0 0 0.0 5 29
196 A 199 ALA A t < T - 0 0 -63.3 131.0 178.4 -169.6 35.7 120.5 193 -1.4 0 0.0 0 0.0 0 0.0 11 39
197 A 200 ARG R S S S+ 0 0 -88.3 -34.0 -179.9 28.8 77.9 42.7 155 -3.6 0 0.0 0 0.0 0 0.0 8 37
198 A 201 TYR Y E E Bk - 156 0 -127.9 135.3 178.8 -169.7 65.5 179.6 155 -1.2 157 -2.2 0 0.0 0 0.0 11 50
199 A 202 VAL V E E BkA - 157 207 -125.1 120.4 -174.7 -157.9 11.8 175.6 207 -3.2 207 -2.1 0 0.0 0 0.0 14 58
200 A 203 VAL V E E Bk - 158 0 -105.6 124.2 179.0 -156.6 6.4 153.4 157 -2.2 159 -2.0 0 0.0 160 -1.5 13 69
201 A 204 PRO P E E Bk - 160 0 -87.4 177.8 -179.9 -104.1 31.9 114.7 0 0.0 0 0.0 0 0.0 0 0.0 16 68
202 A 205 GLY G S e S+ 0 0 -71.1 -31.9 -179.7 17.2 104.8 38.6 160 -1.2 35 -2.5 163 -0.9 0 0.0 13 66
203 A 206 HIS H S S S+ 0 0 -144.6 138.3 178.6 17.8 109.7 175.6 0 0.0 0 0.0 0 0.0 0 0.0 12 59
204 A 207 GLY G S S S- 0 0 99.2 -178.0 -179.5 -19.8 97.3 114.5 0 0.0 0 0.0 0 0.0 0 0.0 13 50
205 A 208 ASN N - 0 0 -71.3 144.8 176.3 -122.4 61.3 112.0 0 0.0 0 0.0 0 0.0 0 0.0 8 47
206 A 209 TYR Y + 0 0 -74.9 168.5 -179.0 156.3 41.4 105.8 0 0.0 0 0.0 0 0.0 0 0.0 9 51
207 A 210 GLY G B B A - 199 0 -161.5 -147.1 -179.5 -73.5 38.7 135.8 199 -2.1 199 -3.2 0 0.0 0 0.0 11 43
208 A 211 GLY G t > T - 0 0 -117.0 -163.7 -178.7 -59.7 69.4 111.5 0 0.0 211 -1.8 0 0.0 0 0.0 9 38
209 A 212 THR T T h > > TS+ 0 0 -62.2 -8.1 176.8 83.3 116.3 55.5 0 0.0 212 -1.4 0 0.0 213 -0.9 12 41
210 A 213 GLU E H H > 3 TS+ 0 0 -65.5 -20.5 -179.6 71.0 77.4 38.1 0 0.0 214 -3.4 0 0.0 0 0.0 7 39
211 A 214 LEU L H H > < TS+ 0 0 -64.5 -30.5 178.6 56.9 93.2 33.7 208 -1.8 215 -2.4 0 0.0 0 0.0 13 52
212 A 215 ILE I H H > < TS+ 0 0 -67.1 -51.1 177.4 38.6 111.6 17.0 209 -1.4 216 -2.3 0 0.0 0 0.0 12 57
213 A 216 GLU E H H X TS+ 0 0 -62.2 -41.1 -179.5 56.5 114.6 26.2 209 -0.9 217 -2.5 0 0.0 0 0.0 8 42
214 A 217 HIS H H H X TS+ 0 0 -57.2 -45.0 179.2 43.5 110.4 23.8 210 -3.4 218 -1.7 0 0.0 0 0.0 11 42
215 A 218 THR T H H X TS+ 0 0 -66.6 -44.1 178.5 55.6 110.3 22.2 211 -2.4 219 -2.6 0 0.0 0 0.0 11 56
216 A 219 LYS K H H X TS+ 0 0 -57.6 -37.4 178.2 52.6 105.8 25.2 212 -2.3 220 -2.5 0 0.0 0 0.0 10 45
217 A 220 GLN Q H H X TS+ 0 0 -64.4 -43.4 179.5 48.2 110.1 21.3 213 -2.5 221 -3.2 0 0.0 0 0.0 8 37
218 A 221 ILE I H H X TS+ 0 0 -61.6 -49.3 -179.2 43.2 115.5 20.8 214 -1.7 222 -1.7 0 0.0 0 0.0 11 42
219 A 222 VAL V H H X TS+ 0 0 -63.9 -50.2 179.1 45.8 117.4 18.4 215 -2.6 223 -2.6 0 0.0 0 0.0 12 44
220 A 223 ASN N H H X TS+ 0 0 -62.0 -45.7 178.3 51.7 110.9 22.6 216 -2.5 224 -3.2 0 0.0 0 0.0 9 36
221 A 224 GLN Q H H X TS+ 0 0 -60.6 -35.1 -179.4 46.2 113.4 29.2 217 -3.2 225 -2.2 0 0.0 0 0.0 8 24
222 A 225 TYR Y H H X TS+ 0 0 -71.6 -44.9 177.4 48.6 112.4 24.4 218 -1.7 226 -2.0 0 0.0 0 0.0 9 30
223 A 226 ILE I H H X TS+ 0 0 -58.6 -45.9 179.1 50.5 113.0 21.5 219 -2.6 227 -0.5 0 0.0 0 0.0 10 26
224 A 227 GLU E H H < TS+ 0 0 -59.3 -50.6 -177.1 38.9 116.2 24.2 220 -3.2 0 0.0 0 0.0 0 0.0 7 17
225 A 228 SER S H H < TS+ 0 0 -78.0 -20.4 179.4 49.2 115.1 50.8 221 -2.2 0 0.0 0 0.0 0 0.0 6 14
226 A 229 THR T H H < T 0 0 -94.6 1.3 -177.8 999.9 999.9 64.8 222 -2.0 0 0.0 0 0.0 0 0.0 5 14
227 A 230 SER S h < T 0 0 -118.3 999.9 999.9 999.9 999.9 46.3 223 -0.5 0 0.0 0 0.0 0 0.0 4 10
1a7tA.pdb
1A7T HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EE SSSEEEEE SSSEEEEEEEEEETTTEEEEEEEEEEEETTEEEEES SSHHHHHHHHHHHHHHH EEEEEE SSSSHHHHTTHHHHHHTT EEEE Kabs/Sand
chirality -+--+++---+--+++-----+---++------+----+--+--------+-++++++++++++++-+--++------+-++++++++++++-+---+- chirality
bends SSS SSS SSS S SSS SS SSSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSS bends
turns TTTTT TTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33< >33<>33< >33< 3-turns
bridge-2 BBBBB CCCCCCCCCC DDDDD eeeee ff bridge-2
bridge-1 AA AA BBBBB CCCCCCCCCC DDDDD ee*eee ffgg bridge-1
sheets AA AAAAA AAAAAAAAAA AAAAAAAAAAAA AAAAA AAAAAA AAAA sheets
4-turns >444< >>>>XXXXXXXXX<<<< >>44<<>>>><<<< 4-turns
summary EEeSSeEEEEEeSSeEEEEEEEEEETTTEEEEEEEEEEEETeEEEEEe ShHHHHHHHHHHHHHHHh EEEEEE SSShHHHHhhHHHHHHhTtEEEE summary
sequence SVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYA sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EHHHHHHHHHHT SEEESSEEEEEETTEEEEEE SSSTT EEE TTT EEEEETTS TT S TT TTTHHHHHHHHHHH TT SEEE Kabs/Sand
chirality -+++++++++-+----+------------+------+--+++-++------++-+--+--++---++++--+++++-++++++++++++++++++-+--- chirality
bends SSSSSSSSSSS S SS SSS SSSSS SSS SSS SS S SS SSSSSSSSSSSSSS S S bends
turns TTTTTTTTTTTTT TTTT TTTT TTTTT TTTTT TTTT TTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33< >33< >>3<< >33< >33<>33< >33< 3-turns
bridge-2 III JJ kkk*k A bridge-2
bridge-1 g ggg HHHHHH HHHHHH III JJ kkk bridge-1
sheets A AAA BBBBBB BBBBBB BBB BBBBB BBB sheets
4-turns >>>>XXXX<<<< >444< >44>X>>XXXXX<<<< 4-turns
summary EHHHHHHHHHHht SEEESeEEEEEETTEEEEEEe SStTTt EEEeTTTeEEEEEGGg tTTt S tTTttTThHHHHHHHHHHHhTTtSEEE summary
sequence NQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQTTSIGNISDADVTAWPKTLDKVKAKFPSARYVV sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand ESSS B THHHHHHHHHHHHHHHHH Kabs/Sand
chirality -++--+--+++++++++++++++++ chirality
bends SSS SSSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >>3<< 3-turns
bridge-2 bridge-2
bridge-1 k A bridge-1
sheets B sheets
4-turns >>>>XXXXXXXXXXX<<<< 4-turns
summary EeSS BthHHHHHHHHHHHHHHHHHh summary
sequence PGHGNYGGTELIEHTKQIVNQYIESTS sequence
210 220