Secondary structure calculation program - copyright by David Keith Smith, 1989
1ekbB.pdb
1EKB HYDROLASE/HYDROLASE INHIBITOR MOL_ID: 1; MOL_ID: 1;
Sequence length - 235
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 B 16 ILE I 0 0 999.9 124.0 -179.7 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 20 66
2 B 17 VAL V B B A + 181 0 -108.2 129.7 179.5 10.8 999.9 152.8 181 -2.9 181 -1.8 0 0.0 0 0.0 15 56
3 B 18 GLY G S S S+ 0 0 81.9 18.7 179.6 121.2 101.3 46.1 134 -0.5 0 0.0 0 0.0 0 0.0 11 48
4 B 19 GLY G - 0 0 -101.4 -170.4 179.6 -122.5 55.3 106.5 0 0.0 0 0.0 0 0.0 0 0.0 10 42
5 B 20 SER S E E AA - 146 0 -134.2 159.9 179.2 -85.6 33.6 157.2 146 -2.1 146 -1.8 0 0.0 0 0.0 7 36
6 B 21 ASP D E E AA - 145 0 -66.2 124.7 178.4 -146.7 43.4 118.4 0 0.0 0 0.0 0 0.0 0 0.0 8 34
7 B 22 SER S e - 0 0 -91.5 153.7 178.9 -122.9 13.6 128.3 144 -2.6 0 0.0 0 0.0 0 0.0 9 36
8 B 23 ARG R t > T - 0 0 -95.3 160.8 -179.7 -71.6 41.9 125.7 0 0.0 11 -2.3 0 0.0 0 0.0 7 32
9 B 24 GLU E T T 3 TS+ 0 0 -48.3 133.8 179.0 17.0 120.1 99.5 0 0.0 0 0.0 0 0.0 0 0.0 8 40
10 B 25 GLY G T T 3 TS+ 0 0 85.5 -10.5 -179.2 117.9 87.6 73.2 0 0.0 0 0.0 0 0.0 0 0.0 9 37
11 B 26 ALA A S t < TS+ 0 0 -54.9 -47.8 -179.3 16.3 91.2 24.1 8 -2.3 0 0.0 0 0.0 0 0.0 7 46
12 B 27 TRP W t > T + 0 0 -130.7 75.6 -179.5 173.3 69.7 130.8 0 0.0 15 -1.9 0 0.0 0 0.0 7 57
13 B 28 PRO P T T 3 TS+ 0 0 -59.8 -10.2 179.4 56.5 78.5 56.5 0 0.0 109 -1.3 0 0.0 0 0.0 12 56
14 B 29 TRP W T e 3 TS+ 0 0 -99.9 -8.1 179.2 102.3 81.2 58.8 0 0.0 30 -2.5 0 0.0 0 0.0 14 69
15 B 30 VAL V E E BB < T - 29 0 -78.9 128.8 -178.9 -171.9 54.5 129.7 12 -1.9 0 0.0 0 0.0 0 0.0 15 80
16 B 31 VAL V E E BB - 28 0 -128.2 147.9 179.9 -130.6 19.1 160.0 28 -2.8 28 -1.3 0 0.0 0 0.0 14 82
17 B 32 ALA A E E BBC - 27 56 -94.9 142.4 180.0 -151.0 17.9 136.0 56 -2.3 56 -2.7 0 0.0 0 0.0 14 74
18 B 33 LEU L E E BBC - 26 55 -118.0 130.8 179.4 -169.0 8.7 161.5 26 -2.5 25 -2.5 0 0.0 26 -1.3 14 71
19 B 34 TYR Y E E BBC - 24 54 -120.4 131.2 177.1 -163.0 8.6 164.8 54 -2.8 54 -3.0 0 0.0 21 -0.6 13 54
20 B 35 PHE F E E BBC> TS- 23 53 -111.1 114.9 -178.1 -12.0 88.4 165.1 23 -2.5 23 -0.5 0 0.0 0 0.0 10 42
21 B 37 ASP D T e 3 TS- 0 0 56.4 53.2 179.6 -53.7 132.5 16.0 52 -2.4 0 0.0 19 -0.6 0 0.0 7 27
22 B 38 ASP D T T 3 TS+ 0 0 53.4 28.0 178.7 119.9 114.2 45.6 0 0.0 0 0.0 0 0.0 0 0.0 7 26
23 B 39 GLN Q E E BB < T - 20 0 -122.7 117.6 -179.9 -128.0 66.5 167.9 20 -0.5 20 -2.5 0 0.0 0 0.0 7 33
24 B 40 GLN Q E E BB + 19 0 -66.4 117.3 -178.1 150.2 46.3 121.2 0 0.0 0 0.0 0 0.0 0 0.0 9 49
25 B 41 VAL V E E B* + 0 0 -126.1 -18.1 179.9 10.4 52.8 54.9 18 -2.5 0 0.0 0 0.0 0 0.0 10 51
26 B 42 CYS C E E BB - 18 0 -156.6 172.7 178.4 -121.5 56.9 165.0 18 -1.3 18 -2.5 0 0.0 0 0.0 14 69
27 B 43 GLY G E E BB + 17 0 -111.8 171.7 179.7 178.1 24.8 130.1 187 -2.7 0 0.0 0 0.0 0 0.0 17 78
28 B 44 ALA A E E BB - 16 0 -164.6 166.5 -179.0 -118.2 23.7 163.0 16 -1.3 16 -2.8 0 0.0 0 0.0 16 83
29 B 45 SER S E E BBD - 15 37 -123.7 134.3 178.9 -128.4 19.6 164.9 37 -2.6 37 -2.5 0 0.0 0 0.0 15 79
30 B 46 LEU L E E B D + 0 36 -77.0 131.4 178.9 165.0 31.7 127.2 14 -2.5 111 -2.9 0 0.0 0 0.0 14 75
31 B 47 VAL V e - 0 0 -127.6 0.0 177.5 -2.2 66.9 67.6 35 -2.1 0 0.0 0 0.0 0 0.0 14 64
32 B 48 SER S S S S- 0 0 -170.3 179.4 179.6 -83.1 87.0 159.9 35 -0.9 0 0.0 0 0.0 0 0.0 9 43
33 B 49 ARG R S S S+ 0 0 -71.6 -13.3 -176.6 29.2 127.9 48.1 0 0.0 102 -1.1 0 0.0 0 0.0 10 47
34 B 50 ASP D S e S+ 0 0 -119.1 -26.2 -177.4 65.3 108.9 47.5 0 0.0 98 -3.2 0 0.0 0 0.0 13 46
35 B 51 TRP W E E B E - 0 97 -116.5 151.0 178.9 -170.1 45.8 146.0 0 0.0 31 -2.1 0 0.0 32 -0.9 14 61
36 B 52 LEU L E E BDE - 30 96 -127.2 141.9 176.3 -143.6 16.1 164.0 96 -2.1 96 -2.0 0 0.0 0 0.0 13 76
37 B 53 VAL V E E BDE + 29 95 -106.7 131.7 -179.3 147.3 37.1 158.0 29 -2.5 29 -2.6 0 0.0 0 0.0 15 79
38 B 54 SER S E E B E - 0 94 -144.3 -167.3 -179.6 -67.8 48.3 136.1 94 -2.6 94 -2.6 0 0.0 0 0.0 16 82
39 B 55 ALA A h > > T - 0 0 -97.8 142.0 179.7 -136.5 29.4 138.8 0 0.0 42 -1.2 0 0.0 43 -0.8 16 76
40 B 56 ALA A H H > > TS+ 0 0 -62.2 -39.7 -179.1 59.8 102.5 29.9 0 0.0 44 -1.0 0 0.0 43 -0.5 14 62
41 B 57 HIS H H H 4 3 TS+ 0 0 -68.0 -7.5 178.4 65.0 96.6 52.0 0 0.0 0 0.0 0 0.0 0 0.0 9 53
42 B 58 CYS C H H 4 < TS+ 0 0 -76.3 -44.5 -178.3 25.7 115.9 22.3 39 -1.2 0 0.0 0 0.0 0 0.0 10 64
43 B 59 VAL V H H < X TS+ 0 0 -101.4 6.0 -179.7 129.2 90.1 70.8 39 -0.8 46 -1.7 40 -0.5 0 0.0 10 57
44 B 60 TYR Y T h < 3 TS+ 0 0 -67.5 125.2 179.2 6.0 82.1 117.3 40 -1.0 0 0.0 0 0.0 0 0.0 8 42
45 B 60A GLY G T T 3 TS+ 0 0 80.0 11.7 179.6 62.7 128.5 52.4 0 0.0 0 0.0 0 0.0 0 0.0 5 27
46 B 60F ARG R t < T + 0 0 -160.3 47.6 -178.6 97.9 69.0 99.3 43 -1.7 0 0.0 0 0.0 0 0.0 7 34
47 B 60G ASN N + 0 0 -115.8 -12.1 -178.9 79.5 61.7 61.4 0 0.0 0 0.0 0 0.0 0 0.0 8 38
48 B 60H MET M S S S+ 0 0 -71.5 -27.8 178.3 45.8 95.5 39.9 0 0.0 0 0.0 0 0.0 0 0.0 6 26
49 B 60I GLU E S g > TS+ 0 0 -116.4 77.1 -179.4 175.3 71.3 134.7 0 0.0 52 -1.7 0 0.0 0 0.0 6 26
50 B 61 PRO P G G > T + 0 0 -54.7 -28.0 -179.8 70.7 68.9 46.0 0 0.0 53 -1.9 0 0.0 75 -0.6 12 37
51 B 62 SER S G G 3 TS+ 0 0 -71.7 -1.8 178.5 74.6 83.4 58.4 0 0.0 0 0.0 0 0.0 0 0.0 9 30
52 B 63 LYS K G e < TS+ 0 0 -84.9 -4.1 179.6 82.5 85.7 60.4 49 -1.7 21 -2.4 0 0.0 0 0.0 9 35
53 B 64 TRP W E E BC < T - 20 0 -106.4 135.0 178.2 -162.7 62.6 150.0 50 -1.9 75 -1.8 0 0.0 0 0.0 12 51
54 B 65 LYS K E E BCF - 19 74 -117.1 136.5 178.8 -158.0 4.3 160.7 19 -3.0 19 -2.8 0 0.0 56 -0.5 15 55
55 B 66 ALA A E E BCF - 18 73 -113.6 121.0 -179.7 -163.7 8.0 164.2 73 -2.6 73 -1.9 0 0.0 57 -0.6 13 67
56 B 67 VAL V E E BCF - 17 72 -110.4 114.5 -178.7 -169.4 10.8 158.0 17 -2.7 17 -2.3 54 -0.5 0 0.0 13 72
57 B 68 LEU L E E B F + 0 71 -103.9 157.9 -179.1 23.6 63.7 130.9 71 -2.7 71 -1.4 55 -0.6 0 0.0 13 68
58 B 69 GLY G S S S+ 0 0 64.4 20.7 -179.8 158.5 87.4 42.1 0 0.0 0 0.0 0 0.0 0 0.0 14 55
59 B 70 LEU L + 0 0 -78.7 150.9 178.6 162.5 20.2 116.9 0 0.0 0 0.0 0 0.0 0 0.0 13 56
60 B 71 HIS H + 0 0 -127.6 -69.8 178.9 32.6 66.0 57.4 0 0.0 144 -1.1 0 0.0 62 -0.6 9 47
61 B 72 MET M B B B > T - 143 0 -102.2 119.0 -179.7 -151.3 62.1 150.5 0 0.0 64 -2.9 0 0.0 0 0.0 9 42
62 B 73 ALA A T T 3 TS+ 0 0 -56.0 -23.2 -179.4 56.4 101.4 43.4 142 -2.5 0 0.0 60 -0.6 0 0.0 11 49
63 B 74 SER S T T 3 TS+ 0 0 -90.2 1.5 180.0 60.1 104.9 67.3 0 0.0 0 0.0 0 0.0 0 0.0 5 27
64 B 75 ASN N t < T + 0 0 -135.5 92.2 178.7 152.5 44.0 140.1 61 -2.9 0 0.0 0 0.0 0 0.0 7 26
65 B 76 LEU L + 0 0 -96.8 9.0 -178.7 85.6 63.4 71.4 0 0.0 0 0.0 0 0.0 0 0.0 8 32
66 B 77 THR T + 0 0 -84.4 -16.8 180.0 118.7 55.9 48.7 0 0.0 0 0.0 0 0.0 0 0.0 5 19
67 B 77A SER S t > T - 0 0 -52.9 137.1 179.9 -132.1 67.2 102.7 0 0.0 70 -1.2 0 0.0 0 0.0 7 24
68 B 78 PRO P T T 3 TS+ 0 0 -66.5 -16.5 -179.1 64.3 100.2 52.1 0 0.0 0 0.0 0 0.0 0 0.0 4 23
69 B 79 GLN Q T T 3 TS+ 0 0 -86.6 -6.6 179.8 100.1 83.2 56.2 0 0.0 0 0.0 0 0.0 0 0.0 7 34
70 B 80 ILE I t < T - 0 0 -77.0 157.8 177.9 -171.9 49.7 110.6 67 -1.2 0 0.0 0 0.0 0 0.0 11 41
71 B 81 GLU E E E BF - 57 0 -149.6 138.0 179.5 -152.7 7.8 167.1 57 -1.4 57 -2.7 0 0.0 0 0.0 8 44
72 B 82 THR T E E BF - 56 0 -117.6 144.7 -179.5 -179.5 12.7 155.2 0 0.0 0 0.0 0 0.0 0 0.0 8 54
73 B 83 ARG R E E BF - 55 0 -143.2 141.9 177.9 -128.7 23.7 178.1 55 -1.9 55 -2.6 0 0.0 0 0.0 11 46
74 B 84 LEU L E E BF - 54 0 -84.1 156.8 179.3 -106.9 35.9 122.9 0 0.0 99 -2.7 0 0.0 76 -0.7 13 41
75 B 85 ILE I E E BG - 98 0 -92.8 116.7 -180.0 -174.2 30.2 143.0 53 -1.8 0 0.0 50 -0.6 0 0.0 15 51
76 B 86 ASP D E E B* - 0 0 -71.0 -43.8 -178.0 -0.3 69.0 31.4 97 -1.8 0 0.0 74 -0.7 0 0.0 10 39
77 B 87 GLN Q E E BG - 97 0 -154.8 145.5 178.5 -152.1 54.4 173.9 97 -0.9 97 -2.7 0 0.0 0 0.0 10 41
78 B 88 ILE I E E BG - 96 0 -121.4 123.4 179.7 -169.2 9.9 169.7 0 0.0 80 -0.6 0 0.0 0 0.0 13 48
79 B 89 VAL V E E BG - 95 0 -116.1 94.0 179.6 -156.7 10.7 146.6 95 -2.9 95 -2.1 0 0.0 0 0.0 7 47
80 B 90 ILE I E E BG - 94 0 -67.0 142.4 179.6 -91.3 38.0 113.1 78 -0.6 0 0.0 0 0.0 0 0.0 11 46
81 B 91 ASN N e > T - 0 0 -56.7 128.4 -179.4 -127.3 35.4 110.9 93 -1.7 84 -2.3 0 0.0 0 0.0 11 47
82 B 92 PRO P T T 3 TS+ 0 0 -52.2 -19.1 -178.7 44.9 106.2 50.6 0 0.0 0 0.0 0 0.0 0 0.0 4 31
83 B 93 HIS H T T 3 TS+ 0 0 -116.7 19.3 178.5 140.8 76.2 79.4 0 0.0 0 0.0 0 0.0 0 0.0 6 30
84 B 94 TYR Y t < T - 0 0 -60.7 137.2 179.7 -165.6 31.8 111.4 81 -2.3 0 0.0 0 0.0 0 0.0 12 43
85 B 95 ASN N B B > C >T - 90 0 -132.8 97.6 -179.8 -170.6 13.6 148.3 90 -2.1 89 -2.3 0 0.0 90 -1.2 9 30
86 B 96 LYS K T T 4 5TS+ 0 0 -52.1 -40.4 -179.9 51.3 91.8 31.0 0 0.0 0 0.0 0 0.0 0 0.0 8 31
87 B 97 ARG R T T 4 5TS+ 0 0 -65.0 -44.8 -179.7 33.7 120.4 21.6 0 0.0 0 0.0 0 0.0 0 0.0 5 21
88 B 98 ARG R T T 4 5TS- 0 0 -87.4 -9.3 -178.7 -138.1 95.6 55.8 0 0.0 0 0.0 0 0.0 0 0.0 7 34
89 B 99 LYS K T T < 5T + 0 0 54.4 27.4 -179.1 146.6 57.1 35.6 85 -2.3 0 0.0 0 0.0 0 0.0 10 46
90 B 100 ASN N B B C T - 0 0 -70.1 158.4 -179.2 -109.2 39.6 111.5 0 0.0 118 -1.5 0 0.0 0 0.0 7 32
116 B 126 GLU E T T 3 TS+ 0 0 -59.7 -35.3 179.2 34.5 119.2 33.2 0 0.0 0 0.0 0 0.0 0 0.0 9 28
117 B 127 ASN N T T 3 TS+ 0 0 -114.2 43.0 179.1 151.6 82.4 103.3 0 0.0 0 0.0 0 0.0 0 0.0 6 25
118 B 128 GLN Q t < T - 0 0 -75.2 122.3 -179.5 -134.2 41.7 128.5 115 -1.5 0 0.0 0 0.0 0 0.0 7 37
119 B 129 VAL V - 0 0 -86.5 131.2 178.2 -175.0 22.5 133.5 0 0.0 0 0.0 0 0.0 0 0.0 4 37
120 B 130 PHE F - 0 0 -124.8 87.5 -179.4 -165.9 18.1 145.6 0 0.0 0 0.0 0 0.0 0 0.0 7 49
121 B 131 PRO P t > T - 0 0 -74.9 150.5 179.4 -89.5 30.2 110.8 0 0.0 124 -1.7 0 0.0 0 0.0 8 34
122 B 132 PRO P T T 3 TS+ 0 0 -59.3 146.3 -178.8 37.8 113.7 105.3 0 0.0 0 0.0 0 0.0 0 0.0 8 36
123 B 133 GLY G T T 3 TS+ 0 0 96.6 -20.9 178.8 133.0 82.0 82.6 151 -2.0 0 0.0 0 0.0 0 0.0 7 27
124 B 134 ARG R e < T - 0 0 -65.7 124.3 -179.8 -138.0 54.1 119.9 121 -1.7 151 -2.8 0 0.0 0 0.0 8 35
125 B 135 ILE I E E AH + 150 0 -89.6 127.7 179.6 162.6 33.7 140.6 0 0.0 0 0.0 0 0.0 0 0.0 9 40
126 B 136 CYS C E E AH - 149 0 -132.3 -176.0 -178.3 -105.5 29.9 135.0 149 -3.1 149 -2.4 0 0.0 0 0.0 12 54
127 B 137 SER S E E AHI - 148 192 -127.5 142.1 177.9 -169.7 17.4 160.8 192 -3.2 192 -3.3 0 0.0 0 0.0 12 64
128 B 138 ILE I E E AHI - 147 191 -118.9 149.2 -179.8 -173.0 12.5 153.2 147 -2.4 147 -1.8 0 0.0 0 0.0 15 78
129 B 139 ALA A E E AH + 146 0 -148.1 141.4 -179.6 123.9 17.0 175.2 190 -0.9 0 0.0 0 0.0 0 0.0 15 78
130 B 140 GLY G E E AH - 145 0 -179.0 173.1 -179.8 -117.1 55.9 171.0 145 -1.9 145 -2.1 0 0.0 0 0.0 15 78
131 B 141 TRP W S S S+ 0 0 -108.9 8.4 -179.9 118.7 74.2 77.0 185 -0.6 141 -2.0 0 0.0 0 0.0 15 67
132 B 142 GLY G S S S- 0 0 -64.3 -169.9 -179.7 -36.5 73.5 76.1 0 0.0 141 -1.0 0 0.0 0 0.0 14 62
133 B 143 ALA A B B E - 140 0 -53.0 139.5 -179.7 -149.8 41.3 100.2 184 -2.7 0 0.0 0 0.0 0 0.0 16 49
134 B 144 LEU L S S S+ 0 0 -85.9 -15.4 178.4 9.7 88.2 51.4 139 -2.2 3 -0.5 0 0.0 0 0.0 12 41
135 B 145 ILE I S t > TS- 0 0 -153.8 158.4 -179.9 -68.1 109.7 159.1 0 0.0 138 -2.2 0 0.0 0 0.0 12 37
136 B 146 TYR Y T T 3 TS- 0 0 -59.1 132.3 -179.8 -1.6 120.1 108.6 0 0.0 0 0.0 0 0.0 0 0.0 11 36
137 B 147 GLN Q T T 3 TS+ 0 0 62.4 14.2 -179.7 118.8 113.5 51.8 0 0.0 0 0.0 0 0.0 0 0.0 6 26
138 B 148 GLY G S t < TS- 0 0 -95.1 -165.2 179.9 -63.1 72.1 96.6 135 -2.2 0 0.0 0 0.0 0 0.0 7 23
139 B 150 SER S - 0 0 -82.7 150.8 179.7 -114.1 50.9 120.3 0 0.0 134 -2.2 0 0.0 0 0.0 8 29
140 B 151 THR T B B E - 133 0 -75.7 169.0 -179.1 -98.3 38.1 105.3 0 0.0 0 0.0 0 0.0 0 0.0 9 44
141 B 152 ALA A - 0 0 -87.1 170.3 178.3 -161.1 18.3 109.0 131 -2.0 0 0.0 132 -1.0 0 0.0 13 47
142 B 153 ASP D S S S+ 0 0 -110.7 -62.8 178.3 53.9 82.2 44.0 0 0.0 62 -2.5 0 0.0 0 0.0 8 42
143 B 154 VAL V B B B S- 61 0 -73.0 138.2 -179.8 -94.6 109.2 123.8 0 0.0 0 0.0 0 0.0 0 0.0 10 45
144 B 155 LEU L e - 0 0 -58.8 121.7 179.8 -139.7 45.8 112.3 60 -1.1 7 -2.6 0 0.0 0 0.0 14 61
145 B 156 GLN Q E E AAH - 6 130 -85.9 149.2 178.2 -174.4 20.8 124.5 130 -2.1 130 -1.9 0 0.0 0 0.0 13 58
146 B 157 GLU E E E AAH + 5 129 -136.1 158.0 179.6 173.1 5.0 158.9 5 -1.8 5 -2.1 0 0.0 0 0.0 13 58
147 B 158 ALA A E E A H - 0 128 -163.6 154.6 177.8 -126.6 26.8 168.0 128 -1.8 128 -2.4 0 0.0 0 0.0 14 53
148 B 159 ASP D E E A H + 0 127 -108.2 138.8 179.0 176.3 29.3 153.6 0 0.0 0 0.0 0 0.0 0 0.0 10 50
149 B 160 VAL V E E A H - 0 126 -142.0 143.8 179.8 -123.8 27.2 174.6 126 -2.4 126 -3.1 0 0.0 0 0.0 13 57
150 B 161 PRO P E E A H - 0 125 -88.4 141.5 -179.8 -119.1 31.5 133.5 0 0.0 174 -2.4 0 0.0 0 0.0 12 48
151 B 162 LEU L B e F - 173 0 -78.0 154.5 178.2 -148.3 23.9 114.3 124 -2.8 123 -2.0 0 0.0 0 0.0 15 55
152 B 163 LEU L - 0 0 -114.3 170.9 177.1 -104.1 22.0 134.0 172 -2.7 0 0.0 0 0.0 0 0.0 13 51
153 B 164 SER S h > T - 0 0 -89.8 148.9 179.4 -122.7 30.3 133.3 0 0.0 157 -2.7 0 0.0 0 0.0 10 43
154 B 165 ASN N H H > TS+ 0 0 -61.2 -32.6 179.5 57.8 114.5 30.0 0 0.0 158 -3.1 0 0.0 0 0.0 12 43
155 B 166 GLU E H H > TS+ 0 0 -60.2 -51.7 179.4 41.8 110.2 16.4 0 0.0 159 -1.6 0 0.0 0 0.0 6 30
156 B 167 LYS K H H > TS+ 0 0 -64.9 -37.0 179.6 51.9 114.7 30.5 0 0.0 160 -1.8 0 0.0 0 0.0 8 35
157 B 168 CYS C H H X TS+ 0 0 -66.4 -45.0 179.0 51.1 107.0 21.4 153 -2.7 161 -1.4 0 0.0 0 0.0 12 46
158 B 169 GLN Q H H < TS+ 0 0 -56.2 -36.4 -179.9 59.2 107.2 27.8 154 -3.1 0 0.0 0 0.0 0 0.0 11 37
159 B 170 GLN Q H H < TS+ 0 0 -56.2 -54.6 -179.2 35.5 111.7 19.9 155 -1.6 0 0.0 0 0.0 0 0.0 7 30
160 B 171 GLN Q H H < TS+ 0 0 -79.3 -9.3 179.9 51.1 121.3 56.2 156 -1.8 0 0.0 0 0.0 0 0.0 9 38
161 B 172 MET M h < > T + 0 0 -124.5 54.8 -179.8 147.7 60.6 112.5 157 -1.4 164 -1.7 0 0.0 0 0.0 11 42
162 B 172A PRO P T T 3 T + 0 0 -59.2 -27.3 -178.9 68.5 67.2 38.3 0 0.0 0 0.0 0 0.0 0 0.0 7 24
163 B 173 GLU E T T 3 TS+ 0 0 -75.6 6.7 179.1 48.4 103.9 69.2 0 0.0 0 0.0 0 0.0 0 0.0 4 26
164 B 174 TYR Y S t < TS- 0 0 -140.6 166.4 179.0 -113.5 85.4 157.5 161 -1.7 166 -0.9 0 0.0 0 0.0 7 37
165 B 175 ASN N - 0 0 -105.5 94.2 178.9 -153.7 26.3 146.4 0 0.0 167 -1.0 0 0.0 0 0.0 8 39
166 B 176 ILE I - 0 0 -69.4 103.4 -179.3 -164.8 21.9 125.0 164 -0.9 0 0.0 0 0.0 0 0.0 10 43
167 B 177 THR T t > T - 0 0 -83.9 172.5 179.1 -102.9 35.5 106.1 165 -1.0 170 -1.4 0 0.0 0 0.0 7 44
168 B 178 GLU E T T 3 TS+ 0 0 -74.7 -1.8 -180.0 67.5 119.0 61.0 0 0.0 0 0.0 0 0.0 0 0.0 8 43
169 B 179 ASN N T e 3 TS+ 0 0 -100.4 11.1 178.3 74.7 92.6 76.5 0 0.0 222 -2.9 0 0.0 0 0.0 11 56
170 B 180 MET M E E AJ < T - 221 0 -119.9 159.4 177.3 -171.2 56.7 145.3 167 -1.4 0 0.0 0 0.0 0 0.0 14 63
171 B 181 VAL V E E AJ - 220 0 -146.2 141.1 -178.6 -151.0 14.0 165.7 220 -2.2 220 -2.3 0 0.0 0 0.0 14 70
172 B 182 CYS C E E AJ - 219 0 -121.3 158.5 -179.5 -179.7 13.2 147.9 0 0.0 152 -2.7 0 0.0 0 0.0 13 76
173 B 183 ALA A E E AJF + 218 151 -150.7 155.3 -179.8 101.5 23.4 169.7 218 -1.9 218 -2.1 0 0.0 0 0.0 12 71
174 B 184 GLY G - 0 0 146.9 163.7 179.5 -77.3 59.6 136.2 150 -2.4 0 0.0 0 0.0 0 0.0 16 62
175 B 184A TYR Y t > T - 0 0 -93.5 146.1 179.2 -129.0 29.7 132.3 180 -0.5 178 -1.4 0 0.0 215 -0.7 12 45
176 B 185 GLU E T T 3 TS+ 0 0 -57.0 -39.3 -179.5 43.9 115.7 28.1 0 0.0 215 -0.7 0 0.0 0 0.0 8 35
177 B 186 ALA A T T 3 TS- 0 0 -86.7 0.3 -179.9 -143.8 107.8 64.8 0 0.0 0 0.0 0 0.0 0 0.0 7 23
178 B 186A GLY G t < T + 0 0 71.1 -155.4 179.3 129.7 55.2 107.8 175 -1.4 0 0.0 0 0.0 0 0.0 13 39
179 B 186B GLY G + 0 0 101.1 -45.3 -178.8 64.6 66.9 102.9 212 -3.1 0 0.0 0 0.0 0 0.0 10 36
180 B 186C VAL V + 0 0 -119.1 129.0 -179.4 123.8 64.0 164.2 0 0.0 175 -0.5 0 0.0 0 0.0 15 52
181 B 189 ASP D B B A - 2 0 -173.5 160.2 177.4 -92.2 58.5 168.4 2 -1.8 2 -2.9 0 0.0 0 0.0 17 67
182 B 190 SER S - 0 0 -79.3 143.9 -178.4 -171.9 48.7 127.1 0 0.0 0 0.0 0 0.0 0 0.0 16 71
183 B 191 CYS C t > T - 0 0 -129.6 -178.2 178.9 -46.7 35.8 134.2 0 0.0 186 -2.0 0 0.0 0 0.0 15 64
184 B 192 GLN Q T T 3 TS+ 0 0 -48.5 139.2 -179.8 33.4 124.6 100.7 0 0.0 133 -2.7 0 0.0 0 0.0 9 55
185 B 193 GLY G T T 3 TS+ 0 0 91.9 -6.0 179.6 82.0 101.5 68.5 0 0.0 131 -0.6 0 0.0 0 0.0 13 59
186 B 194 ASP D t X T + 0 0 -105.4 -12.7 180.0 120.8 57.5 57.2 183 -2.0 189 -2.4 0 0.0 0 0.0 16 72
187 B 195 SER S T T 3 TS+ 0 0 -53.6 139.4 -178.8 29.5 75.5 103.6 0 0.0 27 -2.7 0 0.0 0 0.0 17 76
188 B 196 GLY G T T 3 TS+ 0 0 96.1 -28.6 178.8 116.4 98.0 90.3 205 -1.9 0 0.0 0 0.0 0 0.0 17 76
189 B 197 GLY G e < T - 0 0 -67.9 162.7 -179.3 -95.5 68.4 103.4 186 -2.4 205 -2.4 0 0.0 0 0.0 18 80
190 B 198 PRO P E E A K - 0 204 -83.0 166.1 175.6 -154.7 14.0 103.9 0 0.0 129 -0.9 0 0.0 0 0.0 16 81
191 B 199 LEU L E E AIK - 128 203 -133.2 103.6 -177.6 -168.8 36.4 162.4 203 -1.1 202 -2.4 0 0.0 203 -1.8 14 79
192 B 200 MET M E E AIK - 127 201 -111.8 148.6 -179.2 -167.8 20.1 145.4 127 -3.3 127 -3.2 0 0.0 0 0.0 12 71
193 B 201 CYS C E E A K - 0 200 -129.7 129.4 179.7 -131.8 22.0 174.4 200 -1.6 200 -2.5 0 0.0 195 -0.5 11 53
194 B 202 GLN Q E E A K - 0 199 -84.8 126.1 -179.9 -171.8 20.2 135.6 0 0.0 196 -0.6 0 0.0 0 0.0 9 38
195 B 203 GLU E E E A K> TS- 0 198 -119.7 86.7 178.7 -32.0 71.4 144.1 198 -4.0 198 -0.7 193 -0.5 0 0.0 7 26
196 B 204 ASN N T T 3 TS- 0 0 66.6 69.9 179.2 -36.6 125.5 4.2 194 -0.6 0 0.0 0 0.0 0 0.0 5 19
197 B 205 ASN N T T 3 TS+ 0 0 74.9 -25.8 -179.4 96.9 124.3 87.5 0 0.0 0 0.0 0 0.0 0 0.0 5 16
198 B 206 ARG R E E AK < T - 195 0 -101.8 134.1 178.6 -138.1 68.1 143.5 195 -0.7 195 -4.0 0 0.0 0 0.0 7 26
199 B 207 TRP W E E AK - 194 0 -90.2 134.7 -178.3 -161.8 19.7 136.2 0 0.0 112 -1.6 0 0.0 0 0.0 11 42
200 B 208 LEU L E E AKd - 193 112 -115.1 148.7 177.8 -116.0 25.4 149.3 193 -2.5 193 -1.6 0 0.0 202 -1.0 12 52
201 B 209 LEU L E E AK + 192 0 -85.8 106.4 -179.1 166.2 42.0 138.7 112 -2.1 0 0.0 0 0.0 0 0.0 14 73
202 B 210 ALA A E E A* - 0 0 -86.7 -50.1 -179.1 -4.4 57.6 26.0 191 -2.4 223 -2.2 200 -1.0 0 0.0 14 73
203 B 211 GLY G E E AKL - 191 222 -138.5 -179.4 179.5 -126.4 55.6 143.4 191 -1.8 191 -1.1 0 0.0 0 0.0 13 85
204 B 212 VAL V E E AKL - 190 221 -134.6 112.6 -179.2 -107.7 41.9 166.0 221 -0.7 221 -2.0 0 0.0 0 0.0 19 83
205 B 213 THR T E E A L + 0 220 -43.0 115.9 -177.8 154.2 57.2 99.8 189 -2.4 188 -1.9 0 0.0 0 0.0 16 77
206 B 214 SER S E E A * - 0 0 -115.0 -66.7 -178.6 -45.1 43.9 37.8 219 -2.1 0 0.0 0 0.0 0 0.0 14 74
207 B 215 PHE F E E A L + 0 219 -159.7 -175.8 179.8 161.3 43.8 157.0 219 -1.3 219 -3.4 0 0.0 0 0.0 9 69
208 B 216 GLY G - 0 0 158.9 158.0 179.8 -70.8 53.2 141.3 0 0.0 210 -0.9 0 0.0 0 0.0 9 62
209 B 217 TYR Y S S S- 0 0 -73.0 104.8 -179.0 -54.5 94.7 126.7 0 0.0 0 0.0 0 0.0 0 0.0 8 44
210 B 219 GLN Q S S S- 0 0 56.2 -154.3 -178.1 -72.7 84.8 99.7 208 -0.9 0 0.0 0 0.0 0 0.0 8 43
211 B 220 CYS C S S S+ 0 0 -145.7 144.1 178.8 3.8 95.9 177.6 0 0.0 0 0.0 0 0.0 0 0.0 14 50
212 B 221 ALA A S S S+ 0 0 66.0 6.2 179.7 146.8 82.3 59.2 0 0.0 179 -3.1 0 0.0 0 0.0 16 46
213 B 221A LEU L t > T - 0 0 -74.2 143.3 179.7 -103.2 55.5 117.9 0 0.0 216 -1.3 0 0.0 0 0.0 11 37
214 B 222 PRO P T T 3 TS+ 0 0 -66.6 143.1 179.4 8.4 103.1 112.2 0 0.0 0 0.0 0 0.0 0 0.0 10 35
215 B 223 ASN N T T 3 TS+ 0 0 55.9 29.9 178.8 104.0 106.0 36.5 176 -0.7 0 0.0 175 -0.7 0 0.0 10 36
216 B 224 ARG R t < T - 0 0 -139.7 75.5 -179.5 -166.3 59.1 132.1 213 -1.3 0 0.0 0 0.0 0 0.0 15 47
217 B 225 PRO P - 0 0 -67.4 149.6 178.3 -107.4 25.0 106.2 0 0.0 0 0.0 0 0.0 0 0.0 19 64
218 B 226 GLY G E E AJ - 173 0 -77.7 136.2 179.5 -135.4 34.0 127.2 173 -2.1 173 -1.9 0 0.0 0 0.0 15 82
219 B 227 VAL V E E AJL - 172 207 -95.7 142.1 -179.5 -177.6 24.0 137.7 207 -3.4 206 -2.1 0 0.0 207 -1.3 12 77
220 B 228 TYR Y E E AJL - 171 205 -136.1 153.6 177.4 -102.6 36.0 162.6 171 -2.3 171 -2.2 0 0.0 0 0.0 14 79
221 B 229 ALA A E E AJL - 170 204 -76.4 124.4 -179.2 -122.7 42.2 132.4 204 -2.0 223 -1.1 0 0.0 204 -0.7 15 73
222 B 230 ARG R E E A L> T - 0 203 -74.0 98.7 -177.7 -162.0 23.7 126.1 169 -2.9 225 -1.5 0 0.0 0 0.0 13 67
223 B 231 VAL V G e > > TS+ 0 0 -54.1 -36.9 -180.0 66.8 81.8 38.7 202 -2.2 226 -2.7 221 -1.1 227 -1.1 12 65
224 B 232 PRO P G T 4 3 TS+ 0 0 -56.3 -29.5 179.6 59.5 97.3 30.5 0 0.0 0 0.0 0 0.0 0 0.0 12 46
225 B 233 ARG R G T 4 < TS+ 0 0 -76.0 -0.8 -180.0 32.0 115.8 64.5 222 -1.5 0 0.0 0 0.0 0 0.0 10 43
226 B 234 PHE F T h > < TS+ 0 0 -134.2 0.5 -177.5 113.5 82.9 72.1 223 -2.7 230 -2.3 0 0.0 0 0.0 9 51
227 B 235 THR T H H X TS+ 0 0 -48.8 -32.9 -179.2 45.5 80.8 41.3 223 -1.1 231 -1.9 0 0.0 0 0.0 12 45
228 B 236 GLU E H H > TS+ 0 0 -80.2 -44.3 178.3 51.8 109.8 23.9 0 0.0 232 -1.0 0 0.0 0 0.0 8 31
229 B 237 TRP W H H 4 TS+ 0 0 -56.3 -40.8 -179.8 46.7 114.5 26.7 0 0.0 0 0.0 0 0.0 0 0.0 7 37
230 B 238 ILE I H H X > TS+ 0 0 -66.8 -53.9 -179.3 52.4 108.2 16.6 226 -2.3 233 -1.9 0 0.0 234 -0.8 10 53
231 B 239 GLN Q H H < 3 TS+ 0 0 -60.6 -12.0 -179.7 69.7 97.3 53.0 227 -1.9 0 0.0 0 0.0 0 0.0 7 37
232 B 240 SER S T h < 3 TS+ 0 0 -77.7 -25.3 179.3 48.7 98.8 38.4 228 -1.0 0 0.0 0 0.0 0 0.0 6 29
233 B 241 PHE F T T 4 < TS+ 0 0 -81.8 -24.8 -177.0 125.5 76.8 41.5 230 -1.9 235 -1.1 0 0.0 0 0.0 7 32
234 B 242 LEU L t < T 0 0 -46.1 83.0 -179.9 999.9 999.9 96.5 230 -0.8 0 0.0 0 0.0 0 0.0 8 31
235 B 243 HIS H 0 0 122.6 999.9 999.9 999.9 999.9 168.9 233 -1.1 0 0.0 0 0.0 0 0.0 5 27
1ekbB.pdb
1EKB HYDROLASE/HYDROLASE INHIBITOR MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand BS EE TTS TTEEEEEETTEEEEEEEE SSSEEEE HHHHTT SSGGGEEEEES BTT TT EEEEEEEEEE TT BTTTTBS EEEEESS Kabs/Sand
chirality ++-----++++++-------+-++-+--+--++--+--+++++++++++++----++++-+++++-++------------++--++-++++------+- chirality
bends S SSS SS SSS SSS SSSSSS SS SS S SS SS SS SSS S SS bends
turns TTTTTTTT TTTT TTTTTTTT TTTTT TTTT TTTT TTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33<>33< >33< >>3>3<< >33< >33< >33< 3-turns
bridge-2 CCCC DD EEEE FFFF GGGGG bridge-2
bridge-1 A AA BBBBBB BB*BBBB DD CCCC B FFFFG*GGGG C C EEEE bridge-1
sheets AA BBBBBB BBBBBBBB BBBB BBBBB BBBBBBBBBB BBBBB sheets
4-turns >>44<< >444< 4-turns
summary BS EEetTTttTeEEEEEEeTEEEEEEEEeSSeEEEEhHHHHhTt SgGGeEEEEES BTTt tTTtEEEEEEEEEEeTTtBTTTTBS eEEEEEeS summary
sequence IVGGSDSREGAWPWVVALYFDDQQVCGASLVSRDWLVSAAHCVYGRNMEPSKWKAVLGLHMASNLTSPQIETRLIDQIVINPHYNKRRKNNDIAMMHLEM sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand SS B TT TT EEEEEESSBSSTTS B SB EEEEEEB HHHHHHH TTS TTEEEE TT B TT TT EEEEEETTEEE Kabs/Sand
chirality ---+-+++-------++----++-+---+-+--+--+----+---+-+-----++++++++++----++---+--+-+++---+++++--------+--- chirality
bends SS SS SS SS SSSSS SS SSSSSSS SS SS SS SS SS SSS bends
turns TTTT TTTT TTTT TTTTTTTTTTTT TTTT TTTT TTTTTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33< >33< >33< >33X33< >33< 3-turns
bridge-2 II HHHHHH F KKKKKK d bridge-2
bridge-1 d HHHHHH E E B AA F JJJJ A II KKK bridge-1
sheets AAAAAA AAAAAA AAAA AAAAAA AAA sheets
4-turns >>>>X<<<< 4-turns
summary SS B tTTt tTTeEEEEEESSBStTTt B SBeEEEEEEe hHHHHHHHhTTt tTeEEEE tTTt B tTTtTTeEEEEEETTEEE summary
sequence KVNYTDYIQPICLPEENQVFPPGRICSIAGWGALIYQGSTADVLQEADVPLLSNEKCQQQMPEYNITENMVCAGYEAGGVDSCQGDSGGPLMCQENNRWL sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand EEEEEEE SSSS TT EEEEEGGGTHHHHHTT Kabs/Sand
chirality +---+-+---++-++-------+++++++++++ chirality
bends SSSS SS SSSSSSSSSSS bends
turns TTTT TTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< >>3<< >33< 3-turns
bridge-2 LLL*L LLLL bridge-2
bridge-1 K*KK JJJJ bridge-1
sheets AAAAAAA AAAAA sheets
4-turns >44>X>4X<<4< 4-turns
summary EEEEEEE SSSStTTt EEEEEeTThHHHHHhTt summary
sequence LAGVTSFGYQCALPNRPGVYARVPRFTEWIQSFLH sequence
210 220 230