Secondary structure calculation program - copyright by David Keith Smith, 1989
1fujA.pdb
1FUJ HYDROLASE (SERINE PROTEASE) MOL_ID: 1; MOL_ID: 1;
Sequence length - 221
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 16 ILE I 0 0 999.9 126.3 177.4 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 20 66
2 A 17 VAL V B B A + 170 0 -98.0 142.2 178.7 2.8 999.9 139.1 170 -5.3 170 -1.8 0 0.0 0 0.0 14 55
3 A 18 GLY G S S S+ 0 0 61.2 18.8 178.7 125.5 103.6 52.3 133 -0.5 0 0.0 0 0.0 0 0.0 11 46
4 A 19 GLY G - 0 0 -91.4 -169.2 -179.3 -122.5 54.0 92.2 0 0.0 0 0.0 0 0.0 0 0.0 12 46
5 A 20 HIS H E E AA - 145 0 -140.0 156.4 -178.7 -87.1 32.5 165.3 145 -3.3 145 -4.2 0 0.0 0 0.0 7 39
6 A 21 GLU E E E AA - 144 0 -65.6 132.7 176.7 -128.2 43.3 117.2 0 0.0 0 0.0 0 0.0 0 0.0 8 38
7 A 22 ALA A e - 0 0 -70.9 162.6 176.6 -94.2 33.5 105.9 143 -2.2 0 0.0 0 0.0 0 0.0 11 39
8 A 23 GLN Q t > T - 0 0 -80.5 133.8 -178.5 -86.8 61.0 135.3 0 0.0 11 -2.4 0 0.0 0 0.0 5 31
9 A 24 PRO P T T 3 TS- 0 0 -48.0 119.8 179.7 -2.0 108.4 100.3 0 0.0 0 0.0 0 0.0 0 0.0 8 37
10 A 25 HIS H T T 3 TS+ 0 0 69.4 22.7 176.6 122.8 91.2 52.6 0 0.0 0 0.0 0 0.0 0 0.0 12 41
11 A 26 SER S S t < TS+ 0 0 -80.8 -17.0 -178.7 46.4 79.3 47.1 8 -2.4 0 0.0 0 0.0 0 0.0 7 40
12 A 27 ARG R t > T + 0 0 -123.9 60.8 -175.4 166.2 69.5 121.5 0 0.0 15 -2.4 0 0.0 0 0.0 8 56
13 A 28 PRO P T T 3 TS+ 0 0 -61.1 -2.0 178.6 63.9 70.9 68.0 0 0.0 108 -2.2 0 0.0 0 0.0 13 60
14 A 29 TYR Y T e 3 TS+ 0 0 -99.3 -5.8 177.8 114.3 73.9 57.8 0 0.0 33 -3.0 0 0.0 0 0.0 13 69
15 A 30 MET M E E BB < T - 32 0 -64.1 117.9 176.9 -168.0 49.2 116.7 12 -2.4 59 -0.5 0 0.0 0 0.0 15 84
16 A 31 ALA A E E BBC - 31 58 -111.1 148.5 178.2 -145.9 10.4 147.5 31 -2.8 31 -1.6 0 0.0 18 -0.5 15 88
17 A 32 SER S E E BBC - 30 57 -115.0 117.3 -177.5 -144.4 8.4 162.8 57 -2.2 57 -2.8 0 0.0 19 -0.7 14 78
18 A 33 LEU L E E BBC + 29 56 -84.7 118.8 -177.6 171.3 32.3 136.6 29 -3.4 28 -2.2 16 -0.5 29 -1.1 14 76
19 A 34 GLN Q E E B C - 0 55 -122.7 172.0 178.4 -98.7 38.7 138.7 55 -3.3 55 -3.4 17 -0.7 21 -0.6 15 61
20 A 35 MET M E E BBC> T - 23 54 -94.0 124.1 -179.8 -113.4 45.2 146.5 23 -0.6 23 -2.3 0 0.0 0 0.0 12 38
21 A 36 ARG R T e 3 TS+ 0 0 -56.2 127.5 178.4 18.6 101.7 111.9 53 -3.6 0 0.0 19 -0.6 0 0.0 9 34
22 A 38 GLY G T T 3 TS+ 0 0 93.0 -10.3 177.4 83.9 109.2 73.5 0 0.0 0 0.0 0 0.0 0 0.0 4 27
23 A 38A ASN N B B B X TS- 20 0 -125.5 94.2 -178.1 -149.5 73.6 152.5 20 -2.3 26 -1.4 0 0.0 20 -0.6 7 25
24 A 38B PRO P T T 3 TS+ 0 0 -69.4 132.0 -177.8 21.5 81.5 118.5 0 0.0 0 0.0 0 0.0 0 0.0 10 35
25 A 38C GLY G T T 3 TS+ 0 0 91.1 4.4 -178.7 136.7 80.8 62.0 0 0.0 27 -1.9 0 0.0 0 0.0 8 44
26 A 39 SER S t < T + 0 0 -80.8 52.1 -179.0 172.3 29.6 109.2 23 -1.4 0 0.0 0 0.0 0 0.0 9 45
27 A 40 HIS H + 0 0 -65.4 128.2 174.3 153.3 16.3 118.8 25 -1.9 0 0.0 0 0.0 0 0.0 12 59
28 A 41 PHE F + 0 0 -123.4 -30.4 178.8 21.1 63.9 52.4 18 -2.2 0 0.0 0 0.0 0 0.0 11 58
29 A 42 CYS C E E BB - 18 0 -138.7 161.8 177.1 -131.0 63.8 160.3 18 -1.1 18 -3.4 0 0.0 0 0.0 14 72
30 A 43 GLY G E E BB + 17 0 -102.9 169.0 -178.8 178.0 26.1 122.7 176 -3.7 0 0.0 0 0.0 0 0.0 18 76
31 A 44 GLY G E E BB - 16 0 -162.7 171.1 -178.0 -120.7 21.9 165.1 16 -1.6 16 -2.8 0 0.0 0 0.0 15 85
32 A 45 THR T E E BBD - 15 40 -133.8 128.7 177.7 -134.2 12.1 168.0 40 -3.1 40 -3.1 0 0.0 34 -0.6 15 86
33 A 46 LEU L E E B D + 0 39 -74.8 117.4 -177.3 152.3 39.0 133.6 14 -3.0 110 -1.2 0 0.0 0 0.0 14 73
34 A 47 ILE I E E B * + 0 0 -124.5 -5.6 -179.5 23.3 69.8 66.1 38 -1.7 0 0.0 32 -0.6 0 0.0 12 65
35 A 48 HIS H E E B D> TS- 0 38 -158.1 145.1 -176.4 -108.4 87.6 159.8 38 -1.1 38 -2.1 0 0.0 0 0.0 9 48
36 A 49 PRO P T T 3 TS+ 0 0 -53.5 -25.6 175.2 32.7 122.4 37.1 0 0.0 101 -3.6 0 0.0 0 0.0 11 47
37 A 50 SER S T e 3 TS+ 0 0 -117.0 29.0 -179.2 72.9 112.5 97.8 0 0.0 97 -0.6 0 0.0 0 0.0 10 46
38 A 51 PHE F E E BDE< T - 35 96 -152.7 130.9 177.9 -167.2 51.0 163.2 35 -2.1 34 -1.7 0 0.0 35 -1.1 13 62
39 A 52 VAL V E E BDE - 33 95 -114.5 138.6 179.0 -145.7 16.0 156.8 95 -3.7 95 -3.6 0 0.0 0 0.0 14 71
40 A 53 LEU L E E BDE + 32 94 -101.9 137.3 178.4 138.4 35.6 153.1 32 -3.1 32 -3.1 0 0.0 0 0.0 13 82
41 A 54 THR T E E B E - 0 93 -155.3 -166.8 179.4 -64.0 52.3 149.0 93 -2.3 93 -2.6 0 0.0 0 0.0 17 79
42 A 55 ALA A g > T - 0 0 -94.9 138.8 -178.5 -135.5 32.5 136.2 0 0.0 45 -1.8 0 0.0 0 0.0 17 71
43 A 56 ALA A G G > TS+ 0 0 -62.3 -23.7 -176.9 65.5 104.3 45.5 0 0.0 46 -0.8 0 0.0 0 0.0 12 57
44 A 57 HIS H G G > TS+ 0 0 -79.0 -4.2 -176.8 70.4 84.7 62.0 0 0.0 47 -0.7 0 0.0 0 0.0 9 49
45 A 58 CYS C G G < TS+ 0 0 -86.5 -18.6 -177.0 42.3 104.0 54.8 42 -1.8 0 0.0 0 0.0 0 0.0 12 61
46 A 59 LEU L G G < TS+ 0 0 -118.5 28.3 179.1 104.9 82.6 94.6 43 -0.8 0 0.0 0 0.0 0 0.0 9 54
47 A 60 ARG R S g < TS+ 0 0 -69.4 -69.8 -177.9 22.2 95.3 6.4 44 -0.7 0 0.0 0 0.0 0 0.0 7 37
48 A 61 ASP D S S S+ 0 0 -91.9 30.3 177.8 79.7 112.6 95.3 0 0.0 0 0.0 0 0.0 0 0.0 5 19
49 A 62 ILE I S S S- 0 0 -138.1 126.5 -178.8 -127.3 76.6 174.6 0 0.0 0 0.0 0 0.0 0 0.0 8 31
50 A 63 PRO P g > T - 0 0 -75.6 144.5 -178.8 -117.8 26.1 125.0 0 0.0 53 -1.9 0 0.0 0 0.0 8 28
51 A 63A GLN Q G G > TS+ 0 0 -41.7 -60.1 -178.0 60.3 109.9 24.8 0 0.0 54 -3.1 0 0.0 0 0.0 9 37
52 A 63B ARG R G G 3 TS+ 0 0 -51.9 -15.1 -179.2 56.7 99.3 56.0 0 0.0 0 0.0 0 0.0 0 0.0 6 28
53 A 63C LEU L G e < TS+ 0 0 -97.8 -2.9 -177.0 107.3 84.3 61.0 50 -1.9 21 -3.6 0 0.0 0 0.0 9 35
54 A 64 VAL V E E BC < T - 20 0 -83.6 129.7 174.9 -170.0 47.6 131.1 51 -3.1 56 -0.5 0 0.0 75 -0.5 13 52
55 A 65 ASN N E E BCF - 19 74 -119.0 110.2 178.9 -154.5 10.2 162.0 19 -3.4 19 -3.3 0 0.0 57 -0.6 12 56
56 A 66 VAL V E E BCF - 18 73 -86.3 112.3 -176.2 -161.2 11.3 137.0 73 -2.3 73 -1.5 54 -0.5 58 -0.7 13 72
57 A 67 VAL V E E BCF - 17 72 -104.8 115.8 173.7 -179.9 10.6 150.6 17 -2.8 17 -2.2 55 -0.6 0 0.0 13 71
58 A 68 LEU L E E BCF + 16 71 -105.3 154.2 177.6 43.5 58.6 138.1 71 -3.1 71 -2.5 56 -0.7 0 0.0 14 74
59 A 69 GLY G S e S+ 0 0 93.2 10.7 -177.6 141.2 83.0 58.0 15 -0.5 0 0.0 106 -0.5 0 0.0 14 57
60 A 70 ALA A + 0 0 -93.7 164.3 172.8 153.0 31.8 115.2 0 0.0 0 0.0 0 0.0 0 0.0 17 60
61 A 71 HIS H S S S+ 0 0 -136.7 -68.4 174.2 38.4 90.3 72.7 0 0.0 63 -1.0 0 0.0 143 -0.5 9 54
62 A 72 ASN N B B C > T - 142 0 -87.8 98.8 180.0 -176.3 68.9 142.8 0 0.0 65 -0.6 0 0.0 0 0.0 9 47
63 A 73 VAL V T T 3 TS+ 0 0 -73.1 -8.8 179.4 73.8 74.3 58.1 141 -2.3 0 0.0 61 -1.0 0 0.0 11 55
64 A 74 ARG R T T 3 TS+ 0 0 -94.4 32.8 -180.0 50.5 98.8 96.1 0 0.0 0 0.0 0 0.0 0 0.0 8 44
65 A 75 THR T S t < TS- 0 0 -158.9 159.9 176.8 -107.6 89.8 162.8 62 -0.6 67 -1.0 0 0.0 0 0.0 7 30
66 A 76 GLN Q - 0 0 -99.2 92.5 -179.3 -167.9 44.1 148.2 0 0.0 0 0.0 0 0.0 0 0.0 7 31
67 A 77 GLU E t > T - 0 0 -82.8 143.0 -178.0 -128.8 29.0 126.3 65 -1.0 70 -1.2 0 0.0 0 0.0 8 28
68 A 78 PRO P T T 3 TS+ 0 0 -62.0 -29.0 178.3 65.7 108.0 36.8 0 0.0 0 0.0 0 0.0 0 0.0 4 25
69 A 79 THR T T T 3 TS+ 0 0 -66.1 -23.3 177.8 102.0 85.5 42.9 0 0.0 0 0.0 0 0.0 0 0.0 7 36
70 A 80 GLN Q t < T - 0 0 -68.9 156.1 179.6 -172.8 48.4 100.2 67 -1.2 0 0.0 0 0.0 0 0.0 11 45
71 A 81 GLN Q E E BF - 58 0 -145.7 130.9 -175.8 -156.1 12.5 169.5 58 -2.5 58 -3.1 0 0.0 0 0.0 8 52
72 A 82 HIS H E E BF + 57 0 -118.2 145.6 -177.7 179.8 11.8 147.8 0 0.0 0 0.0 0 0.0 0 0.0 8 59
73 A 83 PHE F E E BF - 56 0 -140.8 160.7 178.3 -133.8 20.5 164.4 56 -1.5 56 -2.3 0 0.0 0 0.0 10 52
74 A 84 SER S E E BF - 55 0 -107.9 176.0 -176.7 -89.1 40.8 123.6 0 0.0 98 -2.1 0 0.0 0 0.0 12 42
75 A 85 VAL V E E BG + 97 0 -94.7 131.2 -178.4 179.7 35.3 138.8 54 -0.5 0 0.0 0 0.0 0 0.0 14 47
76 A 86 ALA A E E B* - 0 0 -91.5 -49.2 -178.3 -21.2 69.7 31.7 96 -2.8 0 0.0 0 0.0 0 0.0 8 35
77 A 87 GLN Q E E BG - 96 0 -155.8 158.1 174.6 -141.5 57.6 164.3 96 -1.1 96 -2.3 0 0.0 0 0.0 8 34
78 A 88 VAL V E E BG - 95 0 -126.4 146.9 177.8 -160.2 12.9 163.8 0 0.0 0 0.0 0 0.0 0 0.0 10 47
79 A 89 PHE F E E BG + 94 0 -125.9 136.9 176.7 178.6 11.5 171.8 94 -2.0 94 -2.9 0 0.0 0 0.0 7 41
80 A 90 LEU L E E BG - 93 0 -134.2 166.4 -178.5 -144.7 20.5 155.2 0 0.0 0 0.0 0 0.0 0 0.0 9 44
81 A 92 ASN N e - 0 0 -137.7 92.7 173.6 -50.5 68.6 141.3 92 -0.7 0 0.0 0 0.0 0 0.0 7 37
82 A 93 ASN N - 0 0 52.6 42.7 178.9 -167.6 68.0 35.1 0 0.0 0 0.0 0 0.0 0 0.0 6 27
83 A 94 TYR Y - 0 0 -63.1 128.0 -179.8 -161.9 5.8 114.7 0 0.0 85 -0.6 0 0.0 0 0.0 11 36
84 A 95 ASP D B B > D >T - 89 0 -114.9 100.0 -177.5 -175.2 8.1 155.9 89 -3.2 89 -1.6 0 0.0 88 -1.3 9 24
85 A 96 ALA A T T 4 5TS+ 0 0 -71.7 -21.2 -178.2 52.6 80.2 44.1 83 -0.6 0 0.0 0 0.0 0 0.0 8 28
86 A 97 GLU E T T 4 5TS+ 0 0 -82.2 -32.5 177.9 28.9 123.0 26.7 0 0.0 0 0.0 0 0.0 0 0.0 5 15
87 A 98 ASN N T T 4 5TS- 0 0 -97.4 -10.9 178.9 -127.4 106.9 58.8 0 0.0 0 0.0 0 0.0 0 0.0 5 24
88 A 99 LYS K T T < 5T + 0 0 62.9 45.6 179.3 152.4 54.2 27.0 84 -1.3 0 0.0 0 0.0 0 0.0 8 39
89 A 100 LEU L B B D T - 0 0 -93.0 158.4 -177.9 -81.7 56.3 129.2 0 0.0 117 -1.8 0 0.0 0 0.0 7 28
115 A 126 GLN Q T T 3 TS+ 0 0 -60.5 130.2 177.3 2.1 113.6 111.9 0 0.0 0 0.0 0 0.0 0 0.0 9 25
116 A 127 ASP D T T 3 TS+ 0 0 66.1 19.8 -180.0 160.0 90.1 45.6 210 -2.7 0 0.0 0 0.0 0 0.0 7 27
117 A 128 GLN Q t < T - 0 0 -75.5 141.5 -177.7 -121.4 37.2 124.2 114 -1.8 0 0.0 0 0.0 0 0.0 8 29
118 A 129 PRO P - 0 0 -87.5 151.0 176.9 -164.9 20.3 123.3 0 0.0 0 0.0 0 0.0 0 0.0 5 38
119 A 130 VAL V - 0 0 -133.1 93.5 -177.2 -148.5 25.9 150.2 0 0.0 0 0.0 0 0.0 0 0.0 8 46
120 A 131 PRO P t > T - 0 0 -66.1 162.5 177.3 -88.5 24.6 94.8 0 0.0 123 -2.2 0 0.0 0 0.0 7 35
121 A 132 HIS H T T 3 TS+ 0 0 -63.4 141.9 -177.8 33.9 118.0 112.5 0 0.0 0 0.0 0 0.0 0 0.0 8 34
122 A 133 GLY G T T 3 TS+ 0 0 92.2 -19.4 179.5 144.2 79.6 79.2 150 -3.1 0 0.0 0 0.0 0 0.0 7 27
123 A 134 THR T e < T - 0 0 -58.3 121.2 -178.9 -131.1 50.1 113.1 120 -2.2 150 -2.7 0 0.0 125 -0.5 9 35
124 A 135 GLN Q E E AH + 149 0 -79.6 115.9 -175.5 169.1 38.7 137.7 0 0.0 0 0.0 0 0.0 0 0.0 9 35
125 A 136 CYS C E E AH - 148 0 -126.0 177.2 179.2 -122.0 31.0 136.1 148 -3.5 148 -3.0 123 -0.5 0 0.0 12 51
126 A 137 LEU L E E AHI - 147 181 -123.0 134.5 176.6 -171.3 18.7 165.8 181 -2.5 181 -2.7 0 0.0 0 0.0 11 57
127 A 138 ALA A E E AHI + 146 180 -121.9 151.4 -177.6 170.5 13.3 157.4 146 -3.3 146 -4.0 0 0.0 0 0.0 14 79
128 A 139 MET M E E AH + 145 0 -156.7 157.4 178.1 123.7 7.6 174.1 179 -0.7 0 0.0 0 0.0 0 0.0 14 78
129 A 140 GLY G E E AH - 144 0 170.4 -178.3 179.1 -97.0 58.1 166.5 144 -2.5 144 -2.3 0 0.0 0 0.0 15 82
130 A 141 TRP W S S S+ 0 0 -113.5 31.1 -177.6 128.6 72.2 96.6 0 0.0 0 0.0 0 0.0 0 0.0 16 71
131 A 142 GLY G S S S- 0 0 -81.5 -178.2 -178.4 -55.7 74.5 101.4 0 0.0 140 -1.3 0 0.0 0 0.0 15 63
132 A 143 ARG R B B F - 139 0 -58.1 140.1 -176.5 -144.7 40.7 104.0 173 -2.7 0 0.0 0 0.0 0 0.0 15 52
133 A 144 VAL V S S S- 0 0 -94.2 17.6 179.7 -27.3 81.5 82.5 138 -1.4 3 -0.5 0 0.0 0 0.0 15 42
134 A 145 GLY G - 0 0 151.6 165.9 177.0 -96.3 69.3 135.6 0 0.0 0 0.0 0 0.0 0 0.0 12 38
135 A 146 ALA A S S S+ 0 0 -88.9 13.4 179.0 70.3 114.0 75.9 0 0.0 0 0.0 0 0.0 0 0.0 7 29
136 A 147 HIS H S S S+ 0 0 -104.7 -17.5 176.5 11.5 106.8 46.2 0 0.0 0 0.0 0 0.0 0 0.0 5 20
137 A 148 ASP D S S S- 0 0 -148.0 170.7 -178.2 -60.3 97.1 151.6 0 0.0 0 0.0 0 0.0 0 0.0 7 18
138 A 150 PRO P - 0 0 -47.8 173.7 175.2 -86.2 58.6 76.0 0 0.0 133 -1.4 0 0.0 0 0.0 8 31
139 A 151 PRO P B B F - 132 0 -71.1 178.3 -179.2 -70.9 62.5 97.6 0 0.0 0 0.0 0 0.0 0 0.0 11 44
140 A 152 ALA A - 0 0 -80.5 131.6 175.8 -169.9 30.4 124.5 131 -1.3 0 0.0 0 0.0 0 0.0 12 52
141 A 153 GLN Q S S S+ 0 0 -76.7 -53.2 -179.1 43.5 83.4 18.9 0 0.0 63 -2.3 0 0.0 0 0.0 9 49
142 A 154 VAL V B B C S- 62 0 -94.2 151.7 -177.3 -85.8 107.2 124.7 0 0.0 0 0.0 0 0.0 0 0.0 10 53
143 A 155 LEU L e - 0 0 -59.3 129.6 -180.0 -158.0 45.3 108.6 61 -0.5 7 -2.2 0 0.0 0 0.0 14 65
144 A 156 GLN Q E E AAH - 6 129 -109.3 147.5 177.1 -163.6 5.9 151.8 129 -2.3 129 -2.5 0 0.0 0 0.0 13 59
145 A 157 GLU E E E AAH - 5 128 -135.2 153.2 -175.6 -167.8 6.2 161.6 5 -4.2 5 -3.3 0 0.0 0 0.0 13 59
146 A 158 LEU L E E A H - 0 127 -142.0 125.8 177.9 -134.9 20.7 167.5 127 -4.0 127 -3.3 0 0.0 148 -0.6 13 57
147 A 159 ASN N E E A H + 0 126 -78.3 119.3 -179.9 175.6 39.1 130.9 0 0.0 0 0.0 0 0.0 0 0.0 10 49
148 A 160 VAL V E E A H - 0 125 -122.6 173.3 178.7 -131.9 25.8 141.9 125 -3.0 125 -3.5 146 -0.6 0 0.0 12 57
149 A 161 THR T E E AJH - 163 124 -127.5 128.4 174.6 -119.1 24.0 175.2 163 -1.1 163 -1.3 0 0.0 0 0.0 12 49
150 A 162 VAL V E E AJ - 162 0 -62.3 134.1 -178.4 -176.2 37.9 112.0 123 -2.7 122 -3.1 0 0.0 0 0.0 15 50
151 A 163 VAL V E E AJ - 161 0 -133.1 160.7 -178.2 -159.6 30.6 150.6 161 -2.5 161 -0.9 0 0.0 0 0.0 13 43
152 A 164 THR T t > T + 0 0 -121.6 -3.4 176.9 114.6 57.9 66.4 0 0.0 155 -1.2 0 0.0 0 0.0 11 32
153 A 165 PHE F T T 3 TS- 0 0 -73.8 131.5 -179.2 -0.9 91.8 121.1 0 0.0 0 0.0 0 0.0 0 0.0 5 29
154 A 166 PHE F T T 3 TS+ 0 0 56.8 32.8 -177.4 121.6 115.5 33.7 0 0.0 0 0.0 0 0.0 0 0.0 6 29
155 A 168 CYS C t < T - 0 0 -117.9 -179.6 178.1 -132.5 59.4 133.2 152 -1.2 0 0.0 0 0.0 0 0.0 11 33
156 A 177 ARG R t > T - 0 0 -135.4 142.7 -178.1 -124.1 22.9 163.4 0 0.0 159 -1.3 0 0.0 0 0.0 8 35
157 A 178 PRO P T T 3 TS+ 0 0 -54.9 -34.3 -179.5 65.1 107.8 40.3 0 0.0 0 0.0 0 0.0 0 0.0 6 36
158 A 179 HIS H T e 3 TS+ 0 0 -61.8 -25.3 -176.5 48.9 107.7 36.2 0 0.0 208 -0.8 0 0.0 0 0.0 7 46
159 A 180 ASN N E E A K< TS- 0 207 -114.6 167.0 174.6 -133.1 76.2 130.5 156 -1.3 0 0.0 0 0.0 0 0.0 10 53
160 A 181 ILE I E E A K - 0 206 -115.7 134.2 -178.1 -161.9 29.9 160.5 206 -2.0 206 -2.0 0 0.0 0 0.0 16 63
161 A 182 CYS C E E AJK - 151 205 -120.0 151.2 179.8 -171.1 7.3 154.2 151 -0.9 151 -2.5 0 0.0 0 0.0 13 63
162 A 183 THR T E E AJK + 150 204 -135.6 171.9 -176.8 178.8 4.8 146.5 204 -1.7 204 -1.9 0 0.0 0 0.0 13 67
163 A 184 PHE F E E AJ - 149 0 -172.9 147.9 177.9 -131.6 27.6 156.6 149 -1.3 149 -1.1 0 0.0 0 0.0 13 57
164 A 185 VAL V - 0 0 -114.6 103.9 -173.3 -157.1 22.1 159.2 0 0.0 0 0.0 0 0.0 0 0.0 12 46
165 A 186 PRO P S S S+ 0 0 -51.0 -45.5 -175.2 37.4 77.4 40.1 0 0.0 0 0.0 0 0.0 0 0.0 5 34
166 A 186A ARG R S S S+ 0 0 -78.9 -55.1 -173.4 27.1 110.0 10.6 0 0.0 0 0.0 0 0.0 0 0.0 4 22
167 A 186B ARG R S S S- 0 0 -110.1 176.2 177.2 -79.7 86.3 115.9 0 0.0 169 -0.9 0 0.0 0 0.0 7 28
168 A 187 LYS K S S S+ 0 0 -72.6 103.4 -176.5 130.5 78.4 130.2 0 0.0 0 0.0 0 0.0 0 0.0 10 34
169 A 188 ALA A + 0 0 -160.6 147.4 176.9 102.4 14.9 167.0 167 -0.9 0 0.0 0 0.0 0 0.0 13 49
170 A 189 GLY G B B A - 2 0 161.3 178.2 177.6 -52.9 63.1 160.5 2 -1.8 2 -5.3 0 0.0 0 0.0 15 65
171 A 190 ILE I + 0 0 -75.1 160.0 -174.5 176.4 53.8 107.8 0 0.0 0 0.0 0 0.0 0 0.0 17 73
172 A 191 CYS C t > T - 0 0 -152.3 -172.5 -178.1 -34.3 41.6 148.1 0 0.0 175 -2.3 0 0.0 0 0.0 16 63
173 A 192 PHE F T T 3 TS+ 0 0 -62.5 122.3 -174.8 28.2 127.1 111.3 0 0.0 132 -2.7 0 0.0 0 0.0 9 56
174 A 193 GLY G T T 3 TS+ 0 0 110.6 -25.4 176.6 84.7 100.5 93.1 0 0.0 0 0.0 0 0.0 0 0.0 13 63
175 A 194 ASP D t X T + 0 0 -80.9 -11.1 176.8 120.0 61.8 46.8 172 -2.3 178 -1.8 0 0.0 0 0.0 16 73
176 A 195 SER S T T 3 TS+ 0 0 -50.8 131.9 -179.0 18.3 76.4 97.2 0 0.0 30 -3.7 0 0.0 0 0.0 17 66
177 A 196 GLY G T T 3 TS+ 0 0 92.4 -25.2 -179.6 120.3 94.8 81.4 190 -2.8 0 0.0 0 0.0 0 0.0 15 73
178 A 197 GLY G e < T - 0 0 -66.5 173.0 -176.9 -91.7 64.8 93.8 175 -1.8 190 -1.4 0 0.0 0 0.0 18 84
179 A 198 PRO P E E A L - 0 189 -93.8 162.6 172.8 -141.7 12.3 118.8 0 0.0 128 -0.7 0 0.0 181 -0.7 16 82
180 A 199 LEU L E E AIL - 127 188 -114.1 111.8 -176.5 -157.3 28.1 167.2 188 -2.3 187 -2.6 0 0.0 188 -1.2 14 76
181 A 200 ILE I E E AIL + 126 186 -99.2 118.3 177.2 174.7 17.2 148.3 126 -2.7 126 -2.5 179 -0.7 183 -0.5 12 61
182 A 201 CYS C E E A L> TS- 0 185 -124.8 111.3 -177.8 -13.0 77.2 161.5 185 -2.5 185 -0.5 0 0.0 0 0.0 11 48
183 A 202 ASP D T T 3 TS- 0 0 65.5 44.3 -179.6 -58.6 126.8 26.6 181 -0.5 0 0.0 0 0.0 0 0.0 5 30
184 A 207 GLY G T T 3 TS+ 0 0 60.4 17.8 178.2 106.8 118.8 50.7 0 0.0 111 -0.7 0 0.0 0 0.0 7 37
185 A 208 ILE I E E ALe< TS- 182 111 -119.9 149.1 179.7 -116.6 77.5 155.6 182 -0.5 182 -2.5 0 0.0 187 -0.8 10 42
186 A 209 ILE I E E AL + 181 0 -89.5 117.4 178.1 162.5 41.8 144.1 111 -2.3 0 0.0 0 0.0 0 0.0 13 65
187 A 210 GLN Q E E A* + 0 0 -104.5 -19.6 -178.6 17.5 59.7 51.8 180 -2.6 209 -1.7 185 -0.8 210 -0.6 14 69
188 A 211 GLY G E E ALM - 180 208 -148.9 171.0 179.9 -137.5 56.1 161.5 180 -1.2 180 -2.3 0 0.0 0 0.0 13 82
189 A 212 ILE I E E ALM - 179 207 -134.4 129.2 176.6 -102.9 39.8 179.7 207 -1.1 207 -2.7 0 0.0 0 0.0 16 84
190 A 213 ASP D E E A M + 0 206 -52.7 110.9 -176.2 153.6 56.1 110.7 178 -1.4 177 -2.8 0 0.0 0 0.0 16 76
191 A 214 SER S E E A * - 0 0 -111.3 -53.1 -177.0 -10.9 49.1 41.2 205 -2.0 0 0.0 0 0.0 0 0.0 12 68
192 A 215 PHE F E E A M - 0 205 -160.8 157.9 177.4 -155.3 36.3 176.0 205 -1.6 205 -3.6 0 0.0 0 0.0 8 61
193 A 216 VAL V - 0 0 -120.0 163.3 177.3 -120.2 30.4 142.4 0 0.0 195 -0.5 0 0.0 0 0.0 12 53
194 A 217 ILE I S S S- 0 0 -114.7 127.3 -178.4 -26.7 80.9 163.9 0 0.0 196 -2.5 0 0.0 0 0.0 9 34
195 A 218 TRP W S S S- 0 0 74.2 -61.1 -176.4 -28.0 124.7 111.0 193 -0.5 0 0.0 0 0.0 0 0.0 5 21
196 A 219 GLY G S t > TS- 0 0 -163.5 -169.7 -177.7 -55.2 85.1 150.2 194 -2.5 199 -0.5 0 0.0 0 0.0 7 33
197 A 220 CYS C T T 3 TS- 0 0 -92.0 131.7 177.0 0.0 112.8 140.5 0 0.0 0 0.0 0 0.0 0 0.0 14 47
198 A 220A ALA A T T 3 T + 0 0 57.8 47.0 178.1 167.2 70.0 23.9 0 0.0 0 0.0 0 0.0 0 0.0 12 44
199 A 221 THR T t < T - 0 0 -56.9 -31.7 -177.3 -141.8 37.5 39.1 196 -0.5 0 0.0 0 0.0 0 0.0 9 34
200 A 222 ARG R S S S+ 0 0 72.6 13.9 178.5 62.8 91.1 54.9 0 0.0 0 0.0 0 0.0 0 0.0 10 34
201 A 223 LEU L S S S+ 0 0 -130.9 -38.7 176.5 56.1 95.7 58.3 0 0.0 0 0.0 0 0.0 0 0.0 5 28
202 A 224 PHE F S S S- 0 0 -98.9 151.4 174.9 -126.8 77.9 135.8 0 0.0 0 0.0 0 0.0 0 0.0 10 39
203 A 225 PRO P - 0 0 -82.6 166.5 178.4 -105.2 30.5 114.8 0 0.0 0 0.0 0 0.0 0 0.0 14 53
204 A 226 ASP D E E AK - 162 0 -94.0 136.9 -179.2 -133.3 34.9 138.3 162 -1.9 162 -1.7 0 0.0 0 0.0 13 67
205 A 227 PHE F E E AKM - 161 192 -96.7 146.6 -179.8 -178.9 24.2 137.6 192 -3.6 191 -2.0 0 0.0 192 -1.6 13 68
206 A 228 PHE F E E AKM - 160 190 -137.4 148.1 175.1 -106.9 34.8 167.9 160 -2.0 160 -2.0 0 0.0 0 0.0 14 79
207 A 229 THR T E E AKM - 159 189 -71.4 143.7 -179.7 -122.0 37.8 119.2 189 -2.7 189 -1.1 0 0.0 209 -1.1 16 70
208 A 230 ARG R E E A M> T - 0 188 -94.0 99.5 -177.3 -166.4 25.3 144.7 158 -0.8 211 -1.4 0 0.0 0 0.0 12 64
209 A 231 VAL V G e > TS+ 0 0 -57.2 -33.7 -176.9 71.9 76.4 40.3 187 -1.7 212 -1.5 207 -1.1 0 0.0 12 63
210 A 232 ALA A G T > TS+ 0 0 -60.8 -18.7 177.9 65.5 89.1 42.3 187 -0.6 116 -2.7 0 0.0 213 -0.5 14 47
211 A 233 LEU L G T < TS+ 0 0 -70.4 -33.2 -173.9 37.6 107.5 32.9 208 -1.4 0 0.0 0 0.0 0 0.0 9 40
212 A 234 TYR Y G h > X TS+ 0 0 -107.0 13.0 -179.6 113.4 78.7 68.8 209 -1.5 216 -2.5 0 0.0 215 -0.6 9 46
213 A 235 VAL V H H > < TS+ 0 0 -50.1 -45.5 179.5 47.0 80.3 32.1 210 -0.5 217 -2.7 0 0.0 0 0.0 13 43
214 A 236 ASP D H H > 3 TS+ 0 0 -66.0 -37.8 -177.3 46.9 114.9 32.3 0 0.0 218 -2.1 0 0.0 0 0.0 8 30
215 A 237 TRP W H H > < TS+ 0 0 -72.1 -39.0 -178.0 49.7 112.9 32.7 212 -0.6 219 -1.5 0 0.0 0 0.0 7 34
216 A 238 ILE I H H X TS+ 0 0 -64.4 -51.8 -176.9 42.3 114.7 16.7 212 -2.5 220 -2.7 0 0.0 0 0.0 9 50
217 A 239 ARG R H H X TS+ 0 0 -64.7 -39.5 178.2 54.1 112.5 27.9 213 -2.7 221 -1.5 0 0.0 0 0.0 8 37
218 A 240 SER S H H < TS+ 0 0 -62.1 -37.4 179.5 46.4 111.0 33.7 214 -2.1 0 0.0 0 0.0 0 0.0 7 25
219 A 241 THR T H H < TS+ 0 0 -73.0 -45.0 178.7 56.9 107.0 20.4 215 -1.5 0 0.0 0 0.0 0 0.0 6 29
220 A 242 LEU L H H < T 0 0 -57.3 -26.7 177.2 999.9 999.9 42.0 216 -2.7 0 0.0 0 0.0 0 0.0 7 35
221 A 243 ARG R h < T 0 0 -84.9 999.9 999.9 999.9 999.9 24.1 217 -1.5 0 0.0 0 0.0 0 0.0 4 17
1fujA.pdb
1FUJ HYDROLASE (SERINE PROTEASE) MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand BS EE TTS TTEEEEEETTBTT EEEEEEETTEEEE GGGGSSS GGGEEEEES SBTTS TT EEEEEEEEEE BTTTTB EEEEESS Kabs/Sand
chirality ++------+++++---+--++-+++++-+--++-++--+--++++++--+++----++++-++---++--+--+---+-----++-+++++-----+-- chirality
bends S SSS SS SSSSS SSS SSSSSSS SSS S S SSS SS SSS SS bends
turns TTTTTTTT TTTTTTT TTTT TTTTTT TTTTT TTTT TTTT TTTTTT turns
5-turns >5555< 5-turns
3-turns >33<>33< >33X33< >33< >>><<< >>3<< >33< >33< 3-turns
bridge-2 CCCCC DD*D EEEE FFFF GGGGG bridge-2
bridge-1 A AA BBBB B B BBBB DDD CCCCC C FFFFG*GGGG D D EEEE bridge-1
sheets AA BBBBBB BBBBBBB BBBB BBBBB BBBBBBBBBB BBBBB sheets
4-turns >444< 4-turns
summary BS EEetTTttTeEEEEEEeTBTTt EEEEEEETeEEEEgGGGGgSSgGGeEEEEEe SBTTt tTTtEEEEEEEEEEe BTTTTB eEEEEEeS summary
sequence IVGGHEAQPHSRPYMASLQMRGNPGSHFCGGTLIHPSFVLTAAHCLRDIPQRLVNVVLGAHNVRTQEPTQQHFSVAQVFLNNYDAENKLNDILLIQLSSP sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand SS B TT TT EEEEEESSBS SSS B SB EEEEEEEE TT TTEEEEE SSSS B TT TT EEEETTEEEEEEEE SSSTT S Kabs/Sand
chirality --+-+++-------++----++-+--++-+----++----+-----+----+-+--++---+--++-++-+-+++++---+--+-++--+-------+-+ chirality
bends SS SS SS SS S SSS SS SS SSS SSSS SS SS SSSS SSSS S bends
turns TTTT TTTT TTTTTTTT TTTTTTT TTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >33<>33< >33X33< >33< >33< 3-turns
bridge-2 II HHHHHH KKKK LLLL e MMM*M bridge-2
bridge-1 e HHHHHH F F C AA JJJ JJJ A II LL*LL bridge-1
sheets AAAAAA AAAAAAAA AAAAA AAAA AAAAAAAA sheets
4-turns 4-turns
summary SS B tTTt tTTeEEEEEESSBS SSS B SBeEEEEEEEEtTTttTeEEEEE SSSS B tTTtTTeEEEETTEEEEEEEE SStTTtS summary
sequence ANLSASVATVQLPQQDQPVPHGTQCLAMGWGRVGAHDPPAQVLQELNVTVVTFFCRPHNICTFVPRRKAGICFGDSGGPLICDGIIQGIDSFVIWGCATR sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand SS EEEEEGGGGHHHHHHHH Kabs/Sand
chirality +-------+++++++++++ chirality
bends SS SSSSSSSSSSS bends
turns TTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >>>>>>XX<<<< 4-turns
summary SS EEEEEeTThHHHHHHHHh summary
sequence LFPDFFTRVALYVDWIRSTLR sequence
210 220