Secondary structure calculation program - copyright by David Keith Smith, 1989
1yacA.pdb
1YAC UNKNOWN BACTERIAL 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 A 2 THR T 0 0 999.9 -136.3 178.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 4
2 A 3 LYS K - 0 0 -71.5 126.9 179.6 -122.9 999.9 125.7 0 0.0 0 0.0 0 0.0 0 0.0 3 7
3 A 4 PRO P - 0 0 -69.8 149.4 177.3 -118.2 16.6 117.9 0 0.0 5 -1.0 0 0.0 0 0.0 4 9
4 A 5 TYR Y - 0 0 -89.2 102.3 -179.9 -160.7 27.2 145.3 0 0.0 6 -1.3 0 0.0 0 0.0 4 19
5 A 6 VAL V - 0 0 -88.1 88.1 -178.1 -179.5 23.0 138.2 3 -1.0 0 0.0 0 0.0 0 0.0 4 33
6 A 7 ARG R - 0 0 -97.6 149.1 179.9 -90.4 33.1 133.1 4 -1.3 0 0.0 0 0.0 0 0.0 5 38
7 A 8 LEU L - 0 0 -56.0 136.6 -178.5 -160.4 35.3 104.2 0 0.0 0 0.0 0 0.0 0 0.0 10 45
8 A 9 ASP D t > T - 0 0 -124.3 115.5 -177.3 -144.5 15.3 170.1 0 0.0 11 -2.7 0 0.0 0 0.0 9 39
9 A 10 LYS K T T 3 TS+ 0 0 -58.9 -12.5 177.9 50.5 102.4 51.7 0 0.0 0 0.0 0 0.0 0 0.0 9 42
10 A 11 ASN N T T 3 TS+ 0 0 -102.3 -3.7 180.0 42.0 114.1 62.6 0 0.0 0 0.0 0 0.0 0 0.0 6 32
11 A 12 ASP D S e < TS+ 0 0 -131.4 31.5 -178.3 92.4 96.3 86.4 8 -2.7 106 -2.6 0 0.0 0 0.0 10 36
12 A 13 ALA A E E Aa - 106 0 -133.6 139.9 177.1 -170.3 44.7 163.9 0 0.0 0 0.0 0 0.0 0 0.0 14 51
13 A 14 ALA A E E Aa - 107 0 -121.1 153.7 -179.6 -132.8 20.3 152.5 106 -2.4 108 -3.1 0 0.0 0 0.0 15 57
14 A 15 VAL V E E Aab - 108 53 -111.7 129.2 178.6 -163.1 12.9 158.4 52 -2.5 54 -2.6 0 0.0 16 -0.6 12 74
15 A 16 LEU L E E Aab - 109 54 -113.2 116.3 179.7 -168.3 1.7 164.4 108 -3.1 110 -2.0 0 0.0 17 -0.7 12 82
16 A 17 LEU L E E Aab - 110 55 -106.9 106.4 -175.2 -164.0 13.9 154.2 54 -2.8 56 -1.6 14 -0.6 18 -0.6 12 80
17 A 18 VAL V E E Aab - 111 56 -105.6 112.7 175.3 -32.8 53.4 145.0 110 -2.8 112 -2.0 15 -0.7 0 0.0 14 81
18 A 19 ASP D e + 0 0 58.3 37.4 176.2 163.4 61.9 38.1 56 -2.4 20 -2.4 16 -0.6 0 0.0 14 70
19 A 20 HIS H + 0 0 -80.5 74.3 -178.0 163.7 30.9 125.1 0 0.0 68 -2.3 0 0.0 0 0.0 12 70
20 A 21 GLN Q B B > A T - 67 0 -101.8 150.5 -177.8 -118.7 50.9 138.3 18 -2.4 24 -2.4 0 0.0 0 0.0 13 52
21 A 22 ALA A T T 4 TS+ 0 0 -51.4 -47.0 179.4 40.2 114.1 31.1 66 -2.9 0 0.0 0 0.0 0 0.0 11 40
22 A 23 GLY G T g 4 > TS+ 0 0 -69.5 -49.1 -179.0 52.2 114.6 15.9 64 -1.5 25 -1.9 0 0.0 0 0.0 10 32
23 A 24 LEU L G G > > TS+ 0 0 -59.2 -30.5 179.0 67.5 96.9 38.5 64 -1.6 26 -1.5 0 0.0 27 -0.5 13 48
24 A 25 LEU L G G < > TS+ 0 0 -63.6 -22.5 178.9 65.5 89.5 39.6 20 -2.4 27 -0.8 0 0.0 0 0.0 10 52
25 A 26 SER S G G 4 < TS+ 0 0 -70.5 -21.2 178.5 58.3 95.6 42.0 22 -1.9 0 0.0 0 0.0 0 0.0 7 33
26 A 27 LEU L G G 4 < TS+ 0 0 -78.1 -19.5 -179.6 99.7 82.7 48.1 23 -1.5 28 -0.7 0 0.0 0 0.0 9 35
27 A 28 VAL V g < < T + 0 0 -73.8 111.1 179.5 141.2 33.2 126.7 24 -0.8 0 0.0 23 -0.5 0 0.0 15 46
28 A 29 ARG R + 0 0 -130.4 0.5 179.9 79.2 52.0 69.2 141 -2.7 0 0.0 26 -0.7 0 0.0 11 34
29 A 30 ASP D S S S+ 0 0 -83.9 -18.3 177.5 38.1 102.3 45.9 141 -1.9 0 0.0 0 0.0 0 0.0 10 35
30 A 31 ILE I S S S- 0 0 -130.5 125.5 -178.2 -113.3 98.8 175.9 0 0.0 0 0.0 0 0.0 0 0.0 10 37
31 A 32 GLU E h > T - 0 0 -59.1 146.7 -178.3 -113.7 29.3 104.2 0 0.0 35 -2.8 0 0.0 0 0.0 8 26
32 A 33 PRO P H H > TS+ 0 0 -53.0 -40.7 -179.3 52.8 109.2 41.0 0 0.0 36 -2.7 0 0.0 0 0.0 8 31
33 A 34 ASP D H H > TS+ 0 0 -65.5 -45.4 177.4 39.8 117.1 18.6 0 0.0 37 -2.0 0 0.0 0 0.0 6 24
34 A 35 LYS K H H > TS+ 0 0 -66.1 -44.9 -179.1 51.5 116.3 21.8 0 0.0 38 -2.7 0 0.0 0 0.0 8 32
35 A 36 PHE F H H X TS+ 0 0 -60.6 -45.8 179.5 48.3 109.8 23.2 31 -2.8 39 -2.5 0 0.0 0 0.0 12 45
36 A 37 LYS K H H X TS+ 0 0 -59.9 -48.4 179.8 48.5 112.8 19.8 32 -2.7 40 -2.4 0 0.0 0 0.0 8 47
37 A 38 ASN N H H X TS+ 0 0 -57.5 -44.7 -179.2 48.9 112.6 23.7 33 -2.0 41 -2.1 0 0.0 0 0.0 9 42
38 A 39 ASN N H H X TS+ 0 0 -64.0 -44.3 178.8 48.5 110.9 27.1 34 -2.7 42 -2.3 0 0.0 0 0.0 12 49
39 A 40 VAL V H H X TS+ 0 0 -63.0 -43.8 179.9 45.6 114.9 21.1 35 -2.5 43 -2.2 0 0.0 0 0.0 10 67
40 A 41 LEU L H H X TS+ 0 0 -68.4 -31.7 179.2 55.8 109.7 32.9 36 -2.4 44 -2.6 0 0.0 0 0.0 10 57
41 A 42 ALA A H H X TS+ 0 0 -64.5 -43.2 179.7 49.2 107.6 21.8 37 -2.1 45 -2.4 0 0.0 0 0.0 11 58
42 A 43 LEU L H H X TS+ 0 0 -63.1 -44.8 177.8 48.4 111.4 26.1 38 -2.3 46 -2.3 0 0.0 0 0.0 10 68
43 A 44 GLY G H H X TS+ 0 0 -61.1 -44.0 -179.4 50.1 112.0 18.9 39 -2.2 47 -2.3 0 0.0 0 0.0 10 61
44 A 45 ASP D H H X TS+ 0 0 -62.6 -39.0 -179.8 47.8 111.3 29.9 40 -2.6 48 -3.0 0 0.0 0 0.0 9 54
45 A 46 LEU L H H X TS+ 0 0 -71.6 -36.5 178.7 53.5 109.0 26.1 41 -2.4 49 -2.9 0 0.0 0 0.0 10 61
46 A 47 ALA A H H < >TS+ 0 0 -61.0 -43.3 179.0 42.1 114.9 21.6 42 -2.3 51 -2.4 0 0.0 0 0.0 12 64
47 A 48 LYS K H H < >5TS+ 0 0 -67.6 -47.2 -179.7 51.5 114.0 19.6 43 -2.3 50 -1.2 0 0.0 0 0.0 10 44
48 A 49 TYR Y H H < 35TS+ 0 0 -56.6 -47.8 179.6 40.9 115.1 26.9 44 -3.0 0 0.0 0 0.0 0 0.0 8 45
49 A 50 PHE F T h < 35TS- 0 0 -81.5 -0.7 179.5 -127.0 108.2 65.4 45 -2.9 0 0.0 0 0.0 0 0.0 9 47
50 A 51 ASN N T T <5T + 0 0 57.6 43.4 -179.5 171.8 45.0 26.5 47 -1.2 0 0.0 0 0.0 0 0.0 6 39
51 A 52 LEU L t TS+ 0 0 38.7 51.4 -178.9 175.5 72.0 35.3 83 -2.4 64 -0.5 57 -0.5 0 0.0 11 33
60 A 61 GLU E T T 5T + 0 0 -59.2 -17.4 178.7 71.6 66.1 52.5 0 0.0 62 -1.0 0 0.0 0 0.0 12 34
61 A 62 THR T T T 5TS+ 0 0 -98.7 62.0 -179.5 43.5 101.5 123.4 0 0.0 0 0.0 0 0.0 0 0.0 7 23
62 A 63 GLY G T T >5TS- 0 0 -171.1 -160.3 -179.9 -43.2 121.0 154.5 60 -1.0 65 -1.4 0 0.0 0 0.0 6 20
63 A 64 PRO P T T 35TS+ 0 0 -56.2 -32.1 -178.8 70.8 123.4 36.9 0 0.0 0 0.0 0 0.0 0 0.0 6 22
64 A 65 ASN N T T 3 > T - 0 0 -55.4 132.4 -179.1 -121.9 40.3 111.0 19 -2.3 72 -1.3 0 0.0 71 -1.0 9 48
69 A 70 PRO P H H > 3 TS+ 0 0 -45.8 -39.2 -179.4 65.7 104.4 40.1 0 0.0 73 -2.9 0 0.0 0 0.0 7 30
70 A 71 GLU E H H > 3 TS+ 0 0 -55.3 -47.0 -178.7 43.8 104.1 23.6 0 0.0 74 -2.2 0 0.0 0 0.0 7 36
71 A 72 LEU L H H > < TS+ 0 0 -66.3 -44.8 178.7 50.2 113.7 22.4 68 -1.0 75 -2.0 0 0.0 0 0.0 10 49
72 A 73 LYS K H H < TS+ 0 0 -57.4 -46.7 -179.7 45.1 114.7 21.9 68 -1.3 0 0.0 0 0.0 0 0.0 9 37
73 A 74 ALA A H H < TS+ 0 0 -67.2 -35.5 -178.0 50.9 113.1 32.3 69 -2.9 0 0.0 0 0.0 0 0.0 7 27
74 A 75 GLN Q H H < TS+ 0 0 -75.8 -29.3 -178.9 33.5 118.9 38.7 70 -2.2 0 0.0 0 0.0 0 0.0 8 35
75 A 76 PHE F h < > T + 0 0 -126.7 64.4 -179.5 153.5 66.5 119.4 71 -2.0 78 -0.9 0 0.0 0 0.0 9 39
76 A 77 PRO P T T 3 TS+ 0 0 -64.7 -26.6 -179.5 41.2 79.3 38.1 0 0.0 0 0.0 0 0.0 0 0.0 6 26
77 A 78 ASP D T T 3 TS+ 0 0 -100.9 -0.3 -179.0 110.5 90.8 63.5 0 0.0 0 0.0 0 0.0 0 0.0 4 24
78 A 79 ALA A S t < TS- 0 0 -74.3 154.3 178.7 -87.3 84.9 107.2 75 -0.9 0 0.0 0 0.0 0 0.0 9 38
79 A 80 PRO P e - 0 0 -59.7 133.7 -179.6 -164.2 45.0 117.0 0 0.0 55 -2.6 0 0.0 0 0.0 9 39
80 A 81 TYR Y E E Ac - 55 0 -127.6 103.9 -178.2 -172.4 5.6 157.1 0 0.0 82 -0.7 0 0.0 0 0.0 8 46
81 A 82 ILE I E E Ac - 56 0 -103.8 104.1 178.0 -165.6 7.3 149.7 55 -2.5 57 -2.1 0 0.0 83 -1.0 9 49
82 A 83 ALA A E E Ac - 57 0 -87.7 101.9 -179.3 -149.7 18.3 147.3 80 -0.7 0 0.0 0 0.0 0 0.0 9 43
83 A 84 ARG R E E Ac - 58 0 -77.8 121.1 -179.9 -163.7 11.1 133.6 57 -2.9 59 -2.4 81 -1.0 0 0.0 12 39
84 A 85 PRO P S S S- 0 0 -78.2 -18.2 -178.5 -13.9 80.3 43.5 0 0.0 0 0.0 0 0.0 0 0.0 6 29
85 A 86 GLY G S S S+ 0 0 -151.3 -38.1 -179.6 107.4 95.2 55.0 0 0.0 0 0.0 0 0.0 0 0.0 6 27
86 A 87 ASN N - 0 0 -60.6 120.6 -179.2 -167.0 41.1 112.7 0 0.0 0 0.0 0 0.0 0 0.0 9 29
87 A 88 ILE I S S S+ 0 0 -73.9 -50.0 176.2 58.5 80.0 21.6 0 0.0 89 -0.7 0 0.0 0 0.0 9 40
88 A 89 ASN N S g > TS- 0 0 -81.0 116.7 179.9 -147.3 82.0 140.1 0 0.0 91 -2.1 0 0.0 0 0.0 10 44
89 A 90 ALA A G G > TS+ 0 0 -54.8 -31.5 179.3 67.6 95.6 36.4 87 -0.7 92 -1.9 0 0.0 0 0.0 14 54
90 A 91 TRP W G G 3 TS+ 0 0 -63.4 -20.9 177.9 63.0 90.3 46.0 0 0.0 0 0.0 0 0.0 0 0.0 11 50
91 A 92 ASP D G G < TS+ 0 0 -79.0 -9.1 178.9 89.0 85.3 57.3 88 -2.1 93 -0.6 0 0.0 0 0.0 9 36
92 A 93 ASN N S h > < TS- 0 0 -91.8 118.7 -178.4 -152.0 70.7 145.3 89 -1.9 96 -2.1 0 0.0 0 0.0 10 36
93 A 94 GLU E H H > TS+ 0 0 -58.9 -39.7 178.7 52.6 94.4 30.2 91 -0.6 97 -2.4 0 0.0 0 0.0 7 29
94 A 95 ASP D H H > TS+ 0 0 -63.8 -38.7 -179.8 52.5 108.4 28.3 0 0.0 98 -2.3 0 0.0 0 0.0 7 32
95 A 96 PHE F H H > TS+ 0 0 -62.6 -53.1 -179.6 44.3 110.9 14.8 0 0.0 99 -2.5 0 0.0 0 0.0 12 48
96 A 97 VAL V H H X TS+ 0 0 -59.2 -41.9 179.0 53.7 112.4 24.3 92 -2.1 100 -3.1 0 0.0 0 0.0 11 49
97 A 98 LYS K H H X TS+ 0 0 -58.3 -46.3 179.9 47.5 109.6 20.5 93 -2.4 101 -2.4 0 0.0 0 0.0 8 35
98 A 99 ALA A H H X TS+ 0 0 -62.2 -43.6 179.4 49.6 112.6 21.9 94 -2.3 102 -0.8 0 0.0 0 0.0 10 40
99 A 100 VAL V H H < >>TS+ 0 0 -60.3 -51.1 -179.7 43.6 114.3 17.0 95 -2.5 102 -1.2 0 0.0 104 -0.5 11 48
100 A 101 LYS K H H < >5TS+ 0 0 -65.3 -29.9 -179.9 63.9 105.7 33.6 96 -3.1 103 -1.4 0 0.0 0 0.0 8 43
101 A 102 ALA A H H < 35TS+ 0 0 -67.8 -20.0 179.2 67.7 89.2 47.2 97 -2.4 0 0.0 0 0.0 0 0.0 6 31
102 A 103 THR T T h < <5TS- 0 0 -69.0 -25.6 -179.5 -142.8 96.6 39.9 99 -1.2 0 0.0 98 -0.8 0 0.0 8 36
103 A 104 GLY G T T <5T + 0 0 73.2 13.7 -178.7 141.2 50.9 52.7 100 -1.4 0 0.0 0 0.0 0 0.0 7 31
104 A 105 LYS K t >TS- 0 0 -87.2 149.0 -179.1 -149.8 73.3 49.2 140 -0.8 116 -1.8 0 0.0 118 -1.2 15 59
114 A 115 THR T I I 3>TS+ 0 0 -44.3 -48.4 -175.9 48.0 93.4 30.6 140 -1.7 119 -2.6 0 0.0 0 0.0 16 62
115 A 116 GLU E I I 35TS+ 0 0 -79.2 -5.9 179.6 21.5 127.6 59.9 0 0.0 0 0.0 0 0.0 0 0.0 12 52
116 A 117 VAL V I I > <5TS+ 0 0 -122.9 -69.9 -177.7 33.8 127.3 53.4 113 -1.8 120 -1.9 0 0.0 0 0.0 10 51
117 A 118 CYS C I I 4 5TS+ 0 0 -68.1 -21.9 176.8 30.5 132.7 43.4 0 0.0 0 0.0 0 0.0 0 0.0 15 62
118 A 119 VAL V I h > TS+ 0 0 -67.4 -29.6 177.8 57.6 115.0 30.7 0 0.0 125 -2.9 0 0.0 0 0.0 11 67
122 A 123 ALA A H H X TS+ 0 0 -61.3 -45.4 -179.1 43.0 110.7 17.9 118 -2.2 126 -2.1 0 0.0 0 0.0 13 62
123 A 124 LEU L H H X TS+ 0 0 -66.9 -40.8 179.1 50.1 114.4 27.0 119 -2.9 127 -2.1 0 0.0 0 0.0 11 46
124 A 125 SER S H H X TS+ 0 0 -62.8 -44.0 -179.7 49.4 111.2 22.2 120 -2.4 128 -1.6 0 0.0 0 0.0 9 45
125 A 126 ALA A H H < >TS+ 0 0 -64.2 -39.0 178.4 53.1 107.9 29.8 121 -2.9 130 -2.4 0 0.0 0 0.0 12 53
126 A 127 ILE I H H < >5TS+ 0 0 -63.3 -43.2 179.2 51.6 107.7 20.3 122 -2.1 129 -1.8 0 0.0 0 0.0 13 40
127 A 128 GLU E H H < 35TS+ 0 0 -61.4 -34.4 179.5 55.2 106.6 30.1 123 -2.1 0 0.0 0 0.0 0 0.0 7 29
128 A 129 GLU E T h < 35TS- 0 0 -76.5 -4.7 178.7 -101.8 125.7 59.2 124 -1.6 0 0.0 0 0.0 0 0.0 6 29
129 A 130 GLY G T T <5TS+ 0 0 99.4 4.7 179.1 140.3 73.1 59.0 126 -1.8 0 0.0 0 0.0 0 0.0 6 28
130 A 131 PHE F t T - 0 162 -91.5 94.6 -175.6 -176.3 21.0 139.4 109 -2.7 138 -1.4 0 0.0 0 0.0 14 68
136 A 137 THR T T e 3 TS+ 0 0 -67.3 -24.2 178.7 52.2 77.4 48.2 162 -2.5 0 0.0 134 -1.2 0 0.0 11 66
137 A 138 ASP D T T 3 TS+ 0 0 -93.2 0.5 176.2 48.3 110.0 62.8 0 0.0 0 0.0 0 0.0 0 0.0 11 58
138 A 139 ALA A S t < TS+ 0 0 -117.9 12.6 178.2 78.0 101.0 83.8 135 -1.4 0 0.0 0 0.0 0 0.0 13 63
139 A 140 SER S - 0 0 -120.5 139.2 -177.2 -163.7 67.2 164.1 0 0.0 0 0.0 0 0.0 0 0.0 13 70
140 A 141 GLY G B B b + 112 0 -131.6 156.3 -179.2 162.6 14.4 158.2 111 -1.5 114 -1.7 0 0.0 113 -0.8 17 58
141 A 142 THR T - 0 0 -152.6 -174.4 -177.8 -75.7 50.4 148.2 0 0.0 28 -2.7 0 0.0 29 -1.9 16 49
142 A 143 PHE F S S S- 0 0 -58.6 -49.8 -176.0 -32.2 95.3 24.3 0 0.0 0 0.0 0 0.0 0 0.0 11 35
143 A 144 ASN N S h > TS- 0 0 -161.6 -178.9 -178.4 -76.5 70.6 154.3 0 0.0 147 -2.1 0 0.0 0 0.0 9 30
144 A 145 GLU E H H > TS+ 0 0 -64.0 -31.2 177.9 54.6 122.9 37.7 0 0.0 148 -3.1 0 0.0 0 0.0 8 26
145 A 146 ILE I H H > TS+ 0 0 -68.8 -46.4 -179.7 44.3 110.3 18.9 0 0.0 149 -2.3 0 0.0 0 0.0 6 22
146 A 147 THR T H H > TS+ 0 0 -65.4 -35.5 178.3 46.8 118.9 26.0 0 0.0 150 -1.4 0 0.0 0 0.0 11 31
147 A 148 ARG R H H X TS+ 0 0 -67.8 -59.1 -177.6 43.2 114.0 12.3 143 -2.1 151 -2.4 0 0.0 0 0.0 14 42
148 A 149 HIS H H H X TS+ 0 0 -60.0 -33.5 177.4 55.6 111.1 34.8 144 -3.1 152 -2.3 0 0.0 0 0.0 8 34
149 A 150 SER S H H X TS+ 0 0 -63.6 -42.1 178.6 46.8 110.3 21.2 145 -2.3 153 -2.3 0 0.0 0 0.0 9 30
150 A 151 ALA A H H X TS+ 0 0 -65.7 -43.7 179.0 53.5 109.4 26.4 146 -1.4 154 -2.9 0 0.0 0 0.0 11 44
151 A 152 TRP W H H X TS+ 0 0 -56.6 -47.7 -179.8 48.7 109.8 22.2 147 -2.4 155 -2.9 0 0.0 0 0.0 9 47
152 A 153 ASP D H H X TS+ 0 0 -57.6 -47.5 -179.1 48.0 112.6 19.3 148 -2.3 156 -2.7 0 0.0 0 0.0 8 29
153 A 154 ARG R H H X TS+ 0 0 -62.1 -43.6 -180.0 43.1 115.7 25.2 149 -2.3 157 -1.3 0 0.0 0 0.0 9 35
154 A 155 MET M H H X >TS+ 0 0 -70.6 -42.2 179.2 47.8 115.5 22.3 150 -2.9 159 -2.6 0 0.0 158 -0.6 12 44
155 A 156 SER S H H < >5TS+ 0 0 -62.8 -42.5 179.4 57.2 107.3 24.2 151 -2.9 158 -1.4 0 0.0 0 0.0 10 35
156 A 157 GLN Q H H < 35TS+ 0 0 -55.7 -38.0 -179.3 49.7 107.4 30.2 152 -2.7 0 0.0 0 0.0 0 0.0 7 26
157 A 158 ALA A H H < 35TS- 0 0 -80.5 -13.0 -179.8 -95.5 129.0 55.5 153 -1.3 0 0.0 0 0.0 0 0.0 8 30
158 A 159 GLY G T h < <5TS+ 0 0 111.2 5.2 178.4 148.5 71.4 59.8 155 -1.4 0 0.0 154 -0.6 0 0.0 8 37
159 A 160 ALA A t T - 0 0 -125.7 157.6 -174.1 -102.7 34.8 156.3 0 0.0 167 -2.6 0 0.0 0 0.0 11 50
164 A 165 TRP W H H > TS+ 0 0 -51.8 -43.5 -179.3 48.6 118.2 34.1 0 0.0 168 -2.7 0 0.0 0 0.0 12 54
165 A 166 PHE F H H > TS+ 0 0 -64.6 -42.0 177.6 48.0 114.1 20.8 0 0.0 169 -2.3 0 0.0 0 0.0 6 51
166 A 167 GLY G H H > TS+ 0 0 -61.6 -42.7 178.5 52.4 110.5 25.3 0 0.0 170 -2.3 0 0.0 0 0.0 8 42
167 A 168 VAL V H H X TS+ 0 0 -58.0 -49.1 -179.5 48.4 109.8 19.0 163 -2.6 171 -2.2 0 0.0 0 0.0 11 58
168 A 169 ALA A H H X TS+ 0 0 -59.9 -42.6 -178.7 48.1 112.9 25.9 164 -2.7 172 -2.6 0 0.0 0 0.0 9 59
169 A 170 CYS C H H X TS+ 0 0 -68.5 -37.5 179.5 48.7 111.2 32.3 165 -2.3 173 -2.0 0 0.0 0 0.0 8 41
170 A 171 GLU E H H < TS+ 0 0 -71.3 -33.8 178.9 46.3 115.2 31.0 166 -2.3 0 0.0 0 0.0 0 0.0 10 40
171 A 172 LEU L H H < TS+ 0 0 -72.1 -44.3 -177.1 44.1 115.5 24.3 167 -2.2 0 0.0 0 0.0 0 0.0 10 50
172 A 173 HIS H H H < TS+ 0 0 -70.1 -42.2 179.3 177.8 74.8 30.5 168 -2.6 174 -2.7 0 0.0 0 0.0 11 38
173 A 174 ARG R h < T + 0 0 69.5 -45.8 -176.6 42.3 63.2 98.7 169 -2.0 0 0.0 0 0.0 0 0.0 6 28
174 A 175 ASP D g > T - 0 0 -141.9 125.3 179.4 -149.1 63.4 167.0 172 -2.7 177 -1.9 0 0.0 0 0.0 6 23
175 A 176 TRP W G G > TS+ 0 0 -54.1 -44.4 -178.5 65.9 98.4 26.1 0 0.0 178 -2.6 0 0.0 0 0.0 8 22
176 A 177 ARG R G G 3 TS+ 0 0 -56.5 -17.0 178.7 76.6 81.7 49.6 0 0.0 0 0.0 0 0.0 0 0.0 5 15
177 A 178 ASN N G G < TS- 0 0 -65.2 -24.4 178.6 -24.6 131.1 40.2 174 -1.9 0 0.0 0 0.0 0 0.0 6 21
178 A 179 ASP D h > < T - 0 0 171.4 86.8 -179.3 -178.7 66.6 102.6 175 -2.6 182 -1.7 0 0.0 0 0.0 8 22
179 A 180 ILE I H H > TS+ 0 0 -61.3 -56.2 -178.8 48.4 83.7 15.1 0 0.0 183 -2.8 0 0.0 0 0.0 8 23
180 A 181 ALA A H H > TS+ 0 0 -54.6 -42.0 -179.8 52.6 110.5 29.6 0 0.0 184 -2.2 0 0.0 0 0.0 6 24
181 A 182 GLY G H H > TS+ 0 0 -62.0 -50.5 -179.9 39.4 114.1 20.8 0 0.0 185 -1.9 0 0.0 0 0.0 8 31
182 A 183 LEU L H H X TS+ 0 0 -66.7 -41.5 179.6 54.6 114.8 23.5 178 -1.7 186 -2.6 0 0.0 0 0.0 10 40
183 A 184 ALA A H H X TS+ 0 0 -58.7 -39.1 179.4 50.9 107.3 30.4 179 -2.8 187 -2.9 0 0.0 0 0.0 8 36
184 A 185 THR T H H X TS+ 0 0 -65.5 -44.3 179.4 50.0 109.2 21.8 180 -2.2 188 -2.5 0 0.0 0 0.0 8 38
185 A 186 LEU L H H X TS+ 0 0 -59.6 -46.1 -179.6 44.0 115.3 21.6 181 -1.9 189 -1.0 0 0.0 0 0.0 11 42
186 A 187 PHE F H H X > TS+ 0 0 -65.8 -46.4 179.9 50.6 112.6 21.6 182 -2.6 190 -1.7 0 0.0 189 -0.7 10 44
187 A 188 SER S H H < 3 TS+ 0 0 -60.0 -38.5 179.9 50.9 110.3 27.4 183 -2.9 0 0.0 0 0.0 0 0.0 11 34
188 A 189 ASN N H H < 3 TS+ 0 0 -72.3 -20.3 -177.0 29.7 122.9 44.7 184 -2.5 0 0.0 0 0.0 0 0.0 8 35
189 A 190 HIS H H H < < TS+ 0 0 -124.4 4.7 178.6 57.0 112.8 67.3 185 -1.0 0 0.0 186 -0.7 0 0.0 9 40
190 A 191 ILE I h X > T - 0 0 -138.5 92.6 -180.0 -167.4 57.1 144.1 186 -1.7 194 -2.5 0 0.0 193 -0.7 8 35
191 A 192 PRO P H H > 3 TS+ 0 0 -46.4 -41.9 -179.7 55.1 90.7 29.7 0 0.0 195 -2.3 0 0.0 0 0.0 8 23
192 A 193 ASP D H H > 3 TS+ 0 0 -61.4 -40.4 -179.7 45.3 109.9 26.5 0 0.0 196 -1.7 0 0.0 0 0.0 6 20
193 A 194 TYR Y H H > < TS+ 0 0 -70.6 -41.8 178.2 54.2 109.8 25.2 190 -0.7 197 -2.2 0 0.0 0 0.0 9 24
194 A 195 ARG R H H X TS+ 0 0 -57.6 -40.2 179.8 52.2 107.5 25.1 190 -2.5 198 -2.7 0 0.0 0 0.0 11 24
195 A 196 ASN N H H X TS+ 0 0 -63.7 -40.8 177.8 51.1 107.3 26.0 191 -2.3 199 -2.5 0 0.0 0 0.0 8 20
196 A 197 LEU L H H X TS+ 0 0 -62.2 -39.8 178.6 48.9 111.7 28.8 192 -1.7 200 -2.3 0 0.0 0 0.0 8 20
197 A 198 MET M H H X TS+ 0 0 -65.4 -46.1 179.2 52.7 108.5 23.3 193 -2.2 201 -3.4 0 0.0 0 0.0 9 25
198 A 199 THR T H H X TS+ 0 0 -55.4 -52.4 -179.3 43.5 112.9 17.6 194 -2.7 202 -2.5 0 0.0 0 0.0 8 20
199 A 200 SER S H H X TS+ 0 0 -60.3 -48.0 -179.6 46.4 116.9 18.7 195 -2.5 203 -1.6 0 0.0 0 0.0 8 14
200 A 201 TYR Y H H X TS+ 0 0 -60.7 -45.1 179.9 49.4 113.5 24.1 196 -2.3 204 -1.9 0 0.0 0 0.0 8 14
201 A 202 ASP D H H < TS+ 0 0 -64.0 -41.8 -178.9 47.6 110.6 27.5 197 -3.4 0 0.0 0 0.0 0 0.0 7 15
202 A 203 THR T H H < TS+ 0 0 -72.3 -25.6 -179.8 47.3 115.5 37.3 198 -2.5 0 0.0 0 0.0 0 0.0 6 10
203 A 204 LEU L H H < T 0 0 -83.0 -29.9 -178.2 999.9 999.9 39.7 199 -1.6 0 0.0 0 0.0 0 0.0 5 9
204 A 205 THR T h < T 0 0 -101.5 999.9 999.9 999.9 999.9 63.3 200 -1.9 0 0.0 0 0.0 0 0.0 4 8
1yacA.pdb
1YAC UNKNOWN BACTERIAL HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand TTSEEEEEE BTTGGGG SS HHHHHHHHHHHHHHHHHTT EEEEEESTTTTT B HHHHHH TTS EEEESS SSGGGSHHHHHHHH Kabs/Sand
chirality -------+++------++-+++++++++--+++++++++++++++++-+----+---+++-+-----+++++++++-------+-+-+++-++++++++ chirality
bends SSS SSSSSS SS SSSSSSSSSSSSSSSSSS SS SSSS SSSSSS SSS SS SSSSSSSSSSSSSS bends
turns TTTT TTTTTTTT TTTTTTTTTTTTTTTTTTTTT TTTTTTT TTTTTTTTTTT TTTTTTTTTTTTT turns
5-turns >5555< >5555< >5 5-turns
3-turns >33< >>><<< >33< >33< >33< >33< >>3<< >> 3-turns
bridge-2 bbbb cccc bridge-2
bridge-1 aaaaaa A bbbb A cccc bridge-1
sheets AAAAAA AAAAAA AAAA sheets
4-turns >44><44< >>>>XXXXXXXXXXX<<<< >>>><<<< >>>>XXX<< 4-turns
summary tTTeEEEEEEe BTgGGGGg SShHHHHHHHHHHHHHHHHHhTteEEEEEEeTTTTTt BhHHHHHHhTTteEEEESS SgGGGhHHHHHHHH summary
sequence TKPYVRLDKNDAAVLLVDHQAGLLSLVRDIEPDKFKNNVLALGDLAKYFNLPTILTTSAETGPNGPLVPELKAQFPDAPYIARPGNINAWDNEDFVKAVK sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HTT SEEEEEEBSIIIIIHHHHHHHHHTT EEEEETTS B SSHHHHHHHHHHHHHHT EEE HHHHHHHHH GGG HHHHHHHHHHH HHHHHHHHHH Kabs/Sand
chirality +-+-+---++-+-++++++++++++++-+------+++-+---+++++++++++++-+--+--++++++++++-++--+++++++++++-++++++++++ chirality
bends SS S SSSSSSSSSSSSSSSSSS SSS SSSSSSSSSSSSSSSSS SSSSSSSSS SSS SSSSSSSSSSS SSSSSSSSSS bends
turns TTTT TTTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns 555< >>555<< >5555< >5555< 5-turns
3-turns 3<< >33< >33< >33< >33< >>3<< >33<>33< 3-turns
bridge-2 dddd eee bridge-2
bridge-1 aaaaaab dddd b eee bridge-1
sheets AAAAAA AAAAA AAA sheets
4-turns << >4>>X>XXX<<<< >>>>XXXXXXXX<<<< >>>>XXX<<<< >>>>XXXXX<<>>XXXXXXX 4-turns
summary HhTteEEEEEEeiIIIIhHHHHHHHHHhTtEEEEEeTt B ShHHHHHHHHHHHHHHhtEEEhHHHHHHHHHhgGGGhHHHHHHHHHHHhHHHHHHHHHH summary
sequence ATGKKQLIIAGVVTEVCVAFPALSAIEEGFDVFVVTDASGTFNEITRHSAWDRMSQAGAQLMTWFGVACELHRDWRNDIAGLATLFSNHIPDYRNLMTSY sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHH Kabs/Sand
chirality ++ chirality
bends SS bends
turns TTTT turns
5-turns 5-turns
3-turns 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns <<<< 4-turns
summary HHHh summary
sequence DTLT sequence