Secondary structure calculation program - copyright by David Keith Smith, 1989
1bruP.pdb
1BRU SERINE PROTEASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 241
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 P 16 VAL V 0 0 999.9 128.1 175.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 19 66
2 P 17 VAL V B B A + 182 0 -93.0 138.7 176.2 8.2 999.9 142.1 182 -2.2 182 -1.6 0 0.0 0 0.0 15 55
3 P 18 GLY G S S S+ 0 0 73.6 13.0 179.7 112.5 104.4 48.7 135 -0.6 0 0.0 0 0.0 0 0.0 10 46
4 P 19 GLY G - 0 0 -100.4 -158.2 -178.3 -123.9 55.3 95.6 0 0.0 0 0.0 0 0.0 0 0.0 11 44
5 P 20 GLU E E E AA - 147 0 -145.6 165.2 173.0 -71.1 35.9 162.5 147 -3.0 147 -3.1 0 0.0 0 0.0 7 38
6 P 21 ASP D E E AA - 146 0 -56.9 130.8 173.7 -127.8 49.8 110.8 0 0.0 0 0.0 0 0.0 0 0.0 8 35
7 P 22 ALA A e - 0 0 -68.8 156.8 164.0 -97.3 31.4 115.3 145 -3.4 0 0.0 0 0.0 0 0.0 10 40
8 P 23 ARG R t > T - 0 0 -66.5 138.7 -179.4 -83.0 59.0 125.6 0 0.0 11 -2.4 0 0.0 0 0.0 5 29
9 P 24 PRO P T T 3 TS- 0 0 -46.0 128.1 177.3 -9.1 106.8 92.9 0 0.0 0 0.0 0 0.0 0 0.0 6 35
10 P 25 ASN N T T 3 TS+ 0 0 61.0 10.5 179.6 128.0 93.0 53.5 0 0.0 0 0.0 0 0.0 0 0.0 9 43
11 P 26 SER S S t < TS+ 0 0 -75.5 -11.5 169.7 49.1 72.1 47.9 8 -2.4 0 0.0 0 0.0 0 0.0 7 44
12 P 27 TRP W S t > TS+ 0 0 -119.1 75.0 -165.6 171.4 71.4 127.7 0 0.0 15 -2.0 0 0.0 0 0.0 7 55
13 P 28 PRO P T T 3 TS+ 0 0 -71.7 -10.2 171.3 58.2 70.4 52.6 0 0.0 110 -1.5 0 0.0 0 0.0 12 57
14 P 29 TRP W T e 3 TS+ 0 0 -86.5 -6.4 -174.2 111.1 79.4 59.7 0 0.0 34 -2.7 0 0.0 0 0.0 13 66
15 P 30 GLN Q E E BB < T - 33 0 -77.0 131.6 -178.4 -165.1 49.7 120.5 12 -2.0 58 -0.5 0 0.0 0 0.0 16 79
16 P 31 VAL V E E BBC - 32 57 -112.9 154.8 161.8 -134.8 20.3 142.1 32 -2.7 32 -0.8 0 0.0 18 -0.6 15 82
17 P 32 SER S E E BBC - 31 56 -100.9 124.3 174.9 -154.2 19.3 159.2 56 -2.8 56 -3.0 0 0.0 19 -0.7 12 73
18 P 33 LEU L E E BBC + 30 55 -97.7 118.7 -171.0 178.4 22.9 146.9 30 -3.2 29 -2.5 16 -0.6 30 -2.0 13 70
19 P 34 GLN Q E E BBC - 28 54 -121.5 149.0 175.9 -157.2 15.6 148.2 54 -3.0 54 -2.5 17 -0.7 0 0.0 13 57
20 P 35 TYR Y E E BBC - 27 53 -125.1 164.3 179.8 -96.7 31.6 150.3 27 -2.6 27 -2.6 0 0.0 22 -1.0 12 41
21 P 36 ASP D E E BB - 26 0 -81.8 110.8 -179.6 -178.4 37.9 126.4 52 -2.3 23 -0.8 0 0.0 0 0.0 11 29
22 P 36A SER S E E BB > T - 25 0 -112.7 96.6 -178.1 -43.6 68.7 144.2 25 -3.6 25 -2.1 20 -1.0 0 0.0 7 19
23 P 36B SER S T T 3 TS- 0 0 55.7 43.1 -166.7 -41.6 122.0 26.6 21 -0.8 0 0.0 0 0.0 0 0.0 4 13
24 P 36C GLY G T T 3 TS+ 0 0 70.9 2.7 157.5 104.5 123.9 58.4 0 0.0 0 0.0 0 0.0 0 0.0 5 13
25 P 37 GLN Q E E BB < TS- 22 0 -110.0 138.5 170.9 -128.7 71.6 161.8 22 -2.1 22 -3.6 0 0.0 27 -0.5 6 20
26 P 38 TRP W E E BB - 21 0 -75.2 124.1 -171.3 -166.8 32.8 130.8 0 0.0 0 0.0 0 0.0 0 0.0 8 28
27 P 39 ARG R E E BB - 20 0 -121.9 120.7 168.0 -123.6 20.0 164.3 20 -2.6 20 -2.6 25 -0.5 0 0.0 8 37
28 P 40 HIS H E E BB + 19 0 -52.4 131.3 170.0 154.0 40.6 110.2 0 0.0 0 0.0 0 0.0 0 0.0 9 54
29 P 41 THR T E E B* + 0 0 -129.7 -31.7 176.9 2.3 57.2 53.0 18 -2.5 0 0.0 0 0.0 0 0.0 10 51
30 P 42 CYS C E E BB - 18 0 -146.7 166.0 169.2 -118.8 60.4 166.0 18 -2.0 18 -3.2 0 0.0 0 0.0 15 66
31 P 43 GLY G E E BB + 17 0 -94.4 -174.8 -178.7 173.9 30.2 111.8 188 -3.0 0 0.0 0 0.0 0 0.0 17 77
32 P 44 GLY G E E BB - 16 0 -173.3 174.8 177.9 -113.7 26.0 172.4 16 -0.8 16 -2.7 0 0.0 0 0.0 16 82
33 P 45 THR T E E BBD - 15 41 -130.6 128.6 169.7 -129.2 21.9 171.8 41 -2.5 41 -3.1 0 0.0 0 0.0 14 77
34 P 46 LEU L E E B D + 0 40 -67.7 120.2 -171.8 168.4 34.2 125.8 14 -2.7 112 -3.1 0 0.0 0 0.0 14 72
35 P 47 VAL V E E B * + 0 0 -117.6 -9.5 175.3 2.2 63.2 50.6 39 -3.1 0 0.0 0 0.0 0 0.0 12 65
36 P 48 ASP D E E B D> TS- 0 39 -160.7 158.8 177.0 -91.6 88.5 158.5 39 -1.2 39 -1.5 0 0.0 0 0.0 7 47
37 P 49 GLN Q T T 3 TS+ 0 0 -54.9 -19.2 174.9 33.9 127.8 42.4 0 0.0 103 -2.2 0 0.0 0 0.0 10 47
38 P 50 SER S T e 3 TS+ 0 0 -110.0 -2.1 -169.4 68.1 110.9 61.3 0 0.0 99 -2.8 0 0.0 0 0.0 11 48
39 P 51 TRP W E E BDE< T - 36 98 -134.2 132.0 167.0 -163.8 50.2 161.3 36 -1.5 35 -3.1 0 0.0 36 -1.2 12 61
40 P 52 VAL V E E BDE - 34 97 -105.6 134.7 172.3 -143.8 16.1 155.6 97 -2.9 97 -3.3 0 0.0 0 0.0 14 73
41 P 53 LEU L E E BDE + 33 96 -89.4 134.2 178.5 139.4 37.3 139.8 33 -3.1 33 -2.5 0 0.0 0 0.0 13 79
42 P 54 THR T E E B E - 0 95 -153.0 -168.8 176.1 -66.0 52.4 148.9 95 -2.5 95 -2.0 0 0.0 0 0.0 17 77
43 P 55 ALA A g > T - 0 0 -92.7 134.6 169.7 -136.3 31.4 141.2 0 0.0 46 -2.0 0 0.0 0 0.0 16 74
44 P 56 ALA A G G > TS+ 0 0 -49.2 -33.1 178.5 65.2 102.9 32.1 0 0.0 47 -1.7 0 0.0 0 0.0 12 60
45 P 57 HIS H G G 3 TS+ 0 0 -69.5 -12.6 175.2 63.7 91.3 46.1 0 0.0 0 0.0 0 0.0 0 0.0 9 53
46 P 58 CYS C G G < TS+ 0 0 -79.1 -9.4 -171.6 89.3 90.1 55.1 43 -2.0 48 -0.6 0 0.0 0 0.0 10 60
47 P 59 ILE I g < T + 0 0 -103.3 123.1 157.1 175.7 45.6 141.4 44 -1.7 0 0.0 0 0.0 0 0.0 8 54
48 P 60 SER S t > T - 0 0 -116.3 123.3 177.8 -144.0 27.1 164.1 46 -0.6 51 -2.4 0 0.0 0 0.0 6 38
49 P 61 SER S T T 3 TS+ 0 0 -51.5 -24.3 164.2 58.9 100.9 42.8 0 0.0 0 0.0 0 0.0 0 0.0 6 26
50 P 62 SER S T T 3 TS+ 0 0 -74.1 -22.8 177.5 82.0 92.2 47.0 0 0.0 0 0.0 0 0.0 0 0.0 4 21
51 P 63 ARG R S t < TS- 0 0 -82.7 158.2 166.1 -127.9 75.1 120.0 48 -2.4 0 0.0 0 0.0 0 0.0 8 31
52 P 64 THR T e - 0 0 -104.9 135.2 -171.1 -152.8 30.7 155.9 0 0.0 21 -2.3 0 0.0 0 0.0 7 35
53 P 65 TYR Y E E BC + 20 0 -111.4 138.7 161.6 173.3 22.2 142.9 0 0.0 74 -2.1 0 0.0 0 0.0 10 52
54 P 65A ARG R E E BCF - 19 73 -128.9 158.7 177.6 -141.3 21.2 165.9 19 -2.5 19 -3.0 0 0.0 0 0.0 11 55
55 P 66 VAL V E E BCF - 18 72 -115.6 132.6 170.6 -150.7 6.7 161.4 72 -2.5 72 -2.5 0 0.0 57 -0.5 12 67
56 P 67 VAL V E E BCF - 17 71 -106.2 127.8 -172.8 -174.8 20.3 156.3 17 -3.0 17 -2.8 0 0.0 0 0.0 13 71
57 P 68 LEU L E E BCF + 16 70 -117.8 152.6 176.0 26.2 55.7 143.0 70 -3.2 70 -2.3 55 -0.5 0 0.0 12 67
58 P 69 GLY G S e S+ 0 0 70.4 24.2 -179.1 145.0 88.8 34.8 15 -0.5 0 0.0 0 0.0 0 0.0 14 53
59 P 70 ARG R + 0 0 -101.4 154.4 170.9 164.0 34.4 128.1 0 0.0 0 0.0 0 0.0 0 0.0 12 54
60 P 71 HIS H S S S+ 0 0 -123.3 -60.9 168.0 44.2 78.0 59.3 0 0.0 145 -1.7 0 0.0 62 -0.6 9 48
61 P 72 SER S B B B S- 144 0 -81.8 122.0 171.4 -149.3 71.7 142.6 0 0.0 0 0.0 0 0.0 0 0.0 10 43
62 P 73 LEU L S S S+ 0 0 -58.2 -29.1 -177.5 44.2 94.9 38.6 143 -2.9 0 0.0 60 -0.6 0 0.0 9 48
63 P 74 SER S S S S+ 0 0 -93.8 -17.8 -178.5 77.4 98.3 44.2 0 0.0 65 -0.6 0 0.0 0 0.0 5 30
64 P 75 THR T S S S- 0 0 -95.6 125.4 170.8 -134.1 74.0 140.4 0 0.0 66 -1.7 0 0.0 0 0.0 5 26
65 P 76 ASN N - 0 0 -74.3 98.2 179.2 -163.0 35.0 123.3 63 -0.6 0 0.0 0 0.0 0 0.0 7 24
66 P 77 GLU E t > T - 0 0 -82.1 142.3 178.6 -97.3 26.1 126.6 64 -1.7 69 -2.4 0 0.0 0 0.0 8 26
67 P 78 PRO P T T 3 TS+ 0 0 -55.6 136.9 -175.8 23.4 112.3 105.2 0 0.0 0 0.0 0 0.0 0 0.0 4 21
68 P 79 GLY G T T 3 TS+ 0 0 79.6 -7.5 159.7 123.2 94.3 66.0 0 0.0 0 0.0 0 0.0 0 0.0 6 29
69 P 80 SER S t < T - 0 0 -83.3 153.2 -167.9 -161.4 43.5 126.9 66 -2.4 0 0.0 0 0.0 0 0.0 11 40
70 P 81 LEU L E E BF - 57 0 -141.2 129.0 161.2 -155.5 19.4 166.7 57 -2.3 57 -3.2 0 0.0 0 0.0 8 46
71 P 82 ALA A E E BF - 56 0 -99.5 135.1 179.6 -176.3 20.3 152.4 0 0.0 0 0.0 0 0.0 0 0.0 8 53
72 P 83 VAL V E E BF - 55 0 -128.2 136.7 172.6 -117.3 26.1 168.8 55 -2.5 55 -2.5 0 0.0 0 0.0 10 45
73 P 84 LYS K E E BF - 54 0 -67.7 141.6 173.8 -130.4 26.1 117.5 0 0.0 100 -3.6 0 0.0 75 -0.5 10 37
74 P 85 VAL V E E BG + 99 0 -92.7 128.3 -172.1 176.5 27.0 143.9 53 -2.1 0 0.0 0 0.0 0 0.0 12 50
75 P 86 SER S E E B* + 0 0 -112.9 -21.6 172.6 33.6 58.5 45.9 98 -3.4 0 0.0 73 -0.5 0 0.0 8 39
76 P 87 LYS K E E BG - 98 0 -139.4 135.8 178.5 -157.0 58.9 168.9 98 -1.5 98 -2.9 0 0.0 78 -0.6 7 38
77 P 88 LEU L E E BG - 97 0 -108.6 115.6 174.3 -175.5 8.9 155.6 0 0.0 79 -0.6 0 0.0 0 0.0 11 46
78 P 89 VAL V E E BG - 96 0 -116.5 99.5 179.1 -173.2 4.8 142.9 96 -3.0 96 -2.6 76 -0.6 0 0.0 8 47
79 P 90 VAL V E E BG - 95 0 -80.8 141.8 174.4 -94.0 40.1 124.1 77 -0.6 0 0.0 0 0.0 0 0.0 9 46
80 P 91 HIS H e > T - 0 0 -53.2 129.7 179.7 -131.8 32.2 108.6 94 -2.7 83 -1.9 0 0.0 0 0.0 10 49
81 P 92 GLN Q T T 3 TS+ 0 0 -60.8 -23.9 171.4 52.2 104.4 37.7 0 0.0 0 0.0 0 0.0 0 0.0 4 28
82 P 93 ASP D T T 3 TS+ 0 0 -88.6 2.7 173.6 117.8 82.2 64.0 0 0.0 0 0.0 0 0.0 0 0.0 5 27
83 P 94 TRP W t < T - 0 0 -69.9 128.2 167.9 -173.5 42.2 125.5 80 -1.9 0 0.0 0 0.0 0 0.0 13 35
84 P 95 ASN N t > T - 0 0 -118.3 117.7 -177.9 -157.9 16.4 163.9 0 0.0 87 -1.5 0 0.0 0 0.0 8 25
85 P 96 SER S T T 3 TS+ 0 0 -64.9 -23.5 177.7 56.3 94.4 38.4 0 0.0 0 0.0 0 0.0 0 0.0 6 26
86 P 97 ASN N T T 3 TS+ 0 0 -85.6 -6.3 168.9 47.5 110.1 62.1 0 0.0 0 0.0 0 0.0 0 0.0 4 20
87 P 98 GLN Q g X T + 0 0 -129.9 67.5 176.1 159.3 61.8 118.3 84 -1.5 90 -1.9 0 0.0 0 0.0 7 26
88 P 99 LEU L G G > TS+ 0 0 -54.6 -39.8 172.8 65.2 70.2 23.5 0 0.0 91 -1.9 0 0.0 0 0.0 9 44
89 P 99A SER S G G 3 TS+ 0 0 -64.2 -3.8 168.1 71.2 87.6 56.6 0 0.0 0 0.0 0 0.0 0 0.0 7 42
90 P 99B ASN N G G < TS- 0 0 -83.5 -11.0 177.3 -146.9 94.8 48.9 87 -1.9 0 0.0 0 0.0 0 0.0 10 36
91 P 100 GLY G g < T + 0 0 88.9 -147.3 -171.8 126.8 60.9 126.5 88 -1.9 0 0.0 0 0.0 0 0.0 11 49
92 P 101 ASN N + 0 0 51.6 29.4 179.8 159.5 36.1 39.0 0 0.0 94 -2.0 0 0.0 0 0.0 10 51
93 P 102 ASP D + 0 0 -83.2 81.5 -170.5 119.8 26.7 121.5 0 0.0 0 0.0 0 0.0 0 0.0 12 62
94 P 103 ILE I e + 0 0 -153.6 141.7 -177.1 174.0 33.1 178.3 92 -2.0 80 -2.7 0 0.0 0 0.0 14 67
95 P 104 ALA A E E BEG - 42 79 -149.3 146.7 173.1 -146.7 17.9 177.6 42 -2.0 42 -2.5 0 0.0 0 0.0 12 67
96 P 105 LEU L E E BEG - 41 78 -116.2 132.8 177.2 -157.8 14.5 163.4 78 -2.6 78 -3.0 0 0.0 98 -0.5 13 67
97 P 106 LEU L E E BEG - 40 77 -113.9 127.7 176.8 -143.1 8.2 155.5 40 -3.3 40 -2.9 0 0.0 99 -0.5 13 65
98 P 107 LYS K E E BEG - 39 76 -85.2 126.1 171.9 -134.5 16.8 136.2 76 -2.9 75 -3.4 96 -0.5 76 -1.5 11 51
99 P 108 LEU L E E B G - 0 74 -77.1 146.3 -178.0 -122.1 16.8 119.4 38 -2.8 0 0.0 97 -0.5 0 0.0 13 45
100 P 109 ALA A S e S+ 0 0 -55.0 -37.5 170.0 4.9 97.1 29.9 73 -3.6 0 0.0 0 0.0 0 0.0 9 31
101 P 110 SER S S S S- 0 0 -144.1 151.7 179.2 -92.0 91.8 177.4 0 0.0 0 0.0 0 0.0 0 0.0 7 27
102 P 111 PRO P - 0 0 -62.7 142.6 175.9 -127.8 37.2 106.3 0 0.0 0 0.0 0 0.0 0 0.0 7 33
103 P 112 VAL V - 0 0 -85.6 147.5 172.3 -124.8 16.9 126.4 37 -2.2 0 0.0 0 0.0 0 0.0 6 41
104 P 113 SER S - 0 0 -84.3 140.5 179.8 -114.2 31.4 137.8 0 0.0 0 0.0 0 0.0 0 0.0 6 29
105 P 114 LEU L + 0 0 -78.1 145.3 -179.0 158.0 46.1 119.3 0 0.0 0 0.0 0 0.0 0 0.0 9 36
106 P 115 THR T - 0 0 -139.2 -173.0 166.8 -82.0 57.9 142.8 109 -2.7 0 0.0 0 0.0 0 0.0 6 28
107 P 116 ASP D S S S+ 0 0 -66.8 -29.4 176.0 38.0 129.9 30.3 0 0.0 0 0.0 0 0.0 0 0.0 6 28
108 P 117 LYS K S S S+ 0 0 -90.4 -17.2 -176.3 54.6 115.6 46.0 0 0.0 110 -0.6 0 0.0 0 0.0 12 37
109 P 118 ILE I + 0 0 -124.9 106.7 175.7 150.5 69.8 158.7 0 0.0 106 -2.7 0 0.0 0 0.0 11 42
110 P 119 GLN Q - 0 0 -130.9 168.1 179.8 -95.6 44.6 151.7 13 -1.5 0 0.0 108 -0.6 0 0.0 10 45
111 P 120 LEU L - 0 0 -82.7 144.2 178.2 -129.8 33.0 123.1 0 0.0 0 0.0 0 0.0 0 0.0 12 43
112 P 121 GLY G - 0 0 -94.2 139.3 -170.9 -127.2 25.0 140.1 34 -3.1 0 0.0 0 0.0 0 0.0 13 57
113 P 122 CYS C B B c - 202 0 -93.2 136.8 -178.3 -141.1 16.3 130.2 201 -0.5 203 -2.8 0 0.0 0 0.0 8 48
114 P 123 LEU L - 0 0 -94.0 151.1 175.0 -115.5 17.0 130.9 0 0.0 0 0.0 0 0.0 0 0.0 10 51
115 P 124 PRO P - 0 0 -69.6 161.5 169.5 -83.7 46.0 106.7 0 0.0 0 0.0 0 0.0 0 0.0 10 43
116 P 125 ALA A t > T - 0 0 -55.6 153.9 169.3 -81.1 60.3 106.3 0 0.0 119 -1.8 0 0.0 0 0.0 7 30
117 P 126 ALA A T T 3 TS+ 0 0 -50.4 134.0 -178.5 14.3 116.3 103.3 0 0.0 0 0.0 0 0.0 0 0.0 9 28
118 P 127 GLY G T T 3 TS+ 0 0 77.0 1.6 -179.8 157.7 84.9 56.1 228 -2.5 0 0.0 0 0.0 0 0.0 6 26
119 P 128 THR T t < T - 0 0 -71.0 123.8 178.4 -166.8 20.7 117.1 116 -1.8 0 0.0 0 0.0 0 0.0 7 36
120 P 129 ILE I - 0 0 -109.9 127.1 174.4 -138.4 12.7 153.4 0 0.0 0 0.0 0 0.0 0 0.0 5 44
121 P 130 LEU L - 0 0 -87.1 135.1 177.8 -125.7 22.0 134.4 0 0.0 0 0.0 0 0.0 0 0.0 7 48
122 P 131 PRO P t > T - 0 0 -69.8 161.8 177.5 -72.2 40.6 99.2 0 0.0 125 -1.9 0 0.0 0 0.0 8 33
123 P 132 ASN N T T 3 TS+ 0 0 -54.5 140.4 -173.2 16.4 116.3 100.2 0 0.0 0 0.0 0 0.0 0 0.0 8 30
124 P 133 ASN N T T 3 TS+ 0 0 63.9 14.2 168.5 159.0 81.6 52.2 152 -3.4 0 0.0 0 0.0 0 0.0 8 32
125 P 134 TYR Y e < T - 0 0 -58.7 138.6 178.3 -115.4 44.3 115.2 122 -1.9 152 -2.9 0 0.0 127 -0.5 9 38
126 P 135 VAL V E E AH + 151 0 -82.9 124.1 173.2 156.3 46.9 129.2 0 0.0 195 -0.6 0 0.0 0 0.0 10 42
127 P 136 CYS C E E AHI - 150 194 -133.0 172.7 176.6 -136.4 30.3 152.1 150 -2.0 150 -2.6 125 -0.5 0 0.0 12 55
128 P 137 TYR Y E E AHI - 149 193 -132.8 127.0 171.5 -151.4 8.2 169.3 193 -2.6 193 -2.8 0 0.0 0 0.0 11 63
129 P 138 VAL V E E AHI - 148 192 -92.0 139.8 175.0 -165.0 18.6 140.1 148 -2.9 148 -2.2 0 0.0 0 0.0 15 78
130 P 139 THR T E E AH + 147 0 -123.2 146.3 170.4 100.9 22.2 160.8 191 -1.4 0 0.0 0 0.0 0 0.0 16 78
131 P 140 GLY G E E AH - 146 0 175.3 179.5 168.6 -94.2 64.6 165.0 146 -2.1 146 -1.8 0 0.0 0 0.0 14 77
132 P 141 TRP W S S S+ 0 0 -103.3 24.6 169.9 123.0 74.5 81.1 0 0.0 0 0.0 0 0.0 0 0.0 14 66
133 P 142 GLY G - 0 0 -71.1 176.7 178.4 -49.4 69.6 99.0 0 0.0 0 0.0 0 0.0 0 0.0 14 62
134 P 143 ARG R - 0 0 -48.9 140.0 -179.7 -144.7 35.0 88.9 185 -2.3 0 0.0 0 0.0 0 0.0 16 48
135 P 144 LEU L S S S+ 0 0 -85.1 -17.9 161.9 7.9 86.9 51.1 140 -3.5 3 -0.6 0 0.0 0 0.0 13 41
136 P 145 GLN Q S t > TS- 0 0 -150.3 166.9 178.4 -69.9 103.0 169.7 0 0.0 139 -2.5 0 0.0 0 0.0 12 38
137 P 146 THR T T T 3 TS- 0 0 -54.9 127.9 -172.0 -7.7 121.1 104.3 0 0.0 0 0.0 0 0.0 0 0.0 11 36
138 P 147 ASN N T T 3 TS+ 0 0 56.2 7.5 177.2 105.9 121.9 53.0 0 0.0 0 0.0 0 0.0 0 0.0 5 27
139 P 148 GLY G S t < TS- 0 0 -98.6 -155.3 -178.4 -31.7 70.4 89.8 136 -2.5 0 0.0 0 0.0 0 0.0 7 23
140 P 150 ALA A - 0 0 -64.4 142.8 164.6 -141.6 39.7 104.0 0 0.0 135 -3.5 0 0.0 0 0.0 7 29
141 P 151 SER S - 0 0 -96.7 134.5 -178.1 -131.0 26.7 152.8 0 0.0 0 0.0 0 0.0 0 0.0 8 41
142 P 152 PRO P - 0 0 -73.4 167.4 165.6 -140.8 5.6 99.9 0 0.0 0 0.0 0 0.0 0 0.0 10 42
143 P 153 ASP D S S S+ 0 0 -87.3 -33.6 -176.9 65.7 85.3 36.4 0 0.0 62 -2.9 0 0.0 0 0.0 8 42
144 P 154 ILE I B B B S- 61 0 -91.3 135.8 166.5 -95.9 97.9 135.2 0 0.0 0 0.0 0 0.0 0 0.0 10 45
145 P 155 LEU L e - 0 0 -40.3 121.7 171.5 -156.2 44.5 99.0 60 -1.7 7 -3.4 0 0.0 0 0.0 13 62
146 P 156 GLN Q E E AAH - 6 131 -100.4 155.7 163.2 -164.5 9.1 142.0 131 -1.8 131 -2.1 0 0.0 0 0.0 13 56
147 P 157 GLN Q E E AAH - 5 130 -129.9 157.4 174.4 -172.2 3.8 166.1 5 -3.1 5 -3.0 0 0.0 0 0.0 13 58
148 P 158 GLY G E E A H - 0 129 -149.2 139.7 -178.3 -120.6 23.8 172.6 129 -2.2 129 -2.9 0 0.0 0 0.0 14 52
149 P 159 GLN Q E E A H + 0 128 -83.4 134.3 -171.9 176.7 32.6 128.1 0 0.0 0 0.0 0 0.0 0 0.0 11 49
150 P 160 LEU L E E A H - 0 127 -140.7 127.7 176.7 -140.4 20.3 176.9 127 -2.6 127 -2.0 0 0.0 0 0.0 12 59
151 P 161 LEU L E E A H - 0 126 -95.6 136.8 179.5 -107.7 29.9 141.7 0 0.0 176 -2.8 0 0.0 0 0.0 11 49
152 P 162 VAL V E E AJ - 175 0 -60.2 134.6 168.8 -157.8 24.0 107.1 125 -2.9 124 -3.4 0 0.0 154 -0.6 15 57
153 P 163 VAL V E E AJ - 174 0 -107.7 111.8 -175.5 -131.2 25.3 165.2 174 -3.0 174 -0.6 0 0.0 0 0.0 16 55
154 P 164 ASP D h > > T - 0 0 -64.4 162.7 178.6 -102.2 20.5 96.1 152 -0.6 158 -2.7 0 0.0 157 -0.7 12 47
155 P 165 TYR Y H H > 3 TS+ 0 0 -49.0 -50.9 179.0 58.1 117.7 21.7 0 0.0 159 -2.7 0 0.0 0 0.0 11 42
156 P 166 ALA A H H 4 3 TS+ 0 0 -50.0 -38.4 175.8 35.0 115.9 30.8 0 0.0 0 0.0 0 0.0 0 0.0 6 30
157 P 167 THR T H H 4 X TS+ 0 0 -79.4 -44.2 -175.9 52.3 116.6 26.5 154 -0.7 160 -1.1 0 0.0 0 0.0 8 37
158 P 168 CYS C H H < 3 TS+ 0 0 -68.5 -28.4 173.9 55.7 104.6 34.8 154 -2.7 164 -2.7 0 0.0 165 -0.6 13 45
159 P 169 SER S T h < 3 TS+ 0 0 -79.5 -9.8 173.1 115.2 80.9 49.3 155 -2.7 0 0.0 0 0.0 0 0.0 13 34
160 P 170 LYS K S t X>TS- 0 0 -53.8 149.6 -176.6 -116.1 79.8 104.2 157 -1.1 165 -2.3 0 0.0 163 -1.4 10 24
161 P 170A PRO P T T 35TS+ 0 0 -70.6 -16.0 166.3 57.4 115.9 42.3 0 0.0 0 0.0 0 0.0 0 0.0 7 23
162 P 170B GLY G T T 35TS+ 0 0 -76.0 -20.1 177.2 36.5 117.0 39.2 0 0.0 0 0.0 0 0.0 0 0.0 6 26
163 P 171 TRP W T T <5TS- 0 0 -95.9 -111.5 177.9 -41.7 137.7 55.3 160 -1.4 0 0.0 0 0.0 0 0.0 11 39
164 P 172 TRP W T g >5TS- 0 0 -98.4 -3.6 -176.0 -165.6 71.6 59.3 158 -2.7 167 -2.2 0 0.0 0 0.0 13 48
165 P 173 GLY G G G > T - 0 0 -114.7 175.2 179.1 -102.7 40.8 122.8 0 0.0 172 -1.3 0 0.0 0 0.0 11 42
170 P 178 THR T T T 3 TS+ 0 0 -80.7 -2.9 170.0 69.0 115.1 48.0 0 0.0 0 0.0 0 0.0 0 0.0 6 43
171 P 179 ASN N T e 3 TS+ 0 0 -87.8 9.9 177.1 68.1 96.6 70.3 0 0.0 226 -2.5 0 0.0 0 0.0 9 50
172 P 180 MET M E E A K< TS- 0 225 -120.9 161.2 167.5 -138.0 70.7 147.6 169 -1.3 0 0.0 0 0.0 0 0.0 12 62
173 P 181 ILE I E E A K - 0 224 -115.7 132.6 165.6 -151.7 11.7 169.4 224 -3.2 224 -2.8 0 0.0 0 0.0 14 73
174 P 182 CYS C E E AJK + 153 223 -96.1 132.9 174.9 171.2 20.8 147.8 153 -0.6 153 -3.0 0 0.0 0 0.0 13 71
175 P 183 ALA A E E AJK + 152 222 -142.2 140.5 -178.7 5.7 46.3 173.8 222 -2.6 222 -1.1 0 0.0 0 0.0 12 72
176 P 184 GLY G e + 0 0 101.1 -131.7 168.2 163.1 47.2 142.2 151 -2.8 0 0.0 0 0.0 0 0.0 15 60
177 P 185 GLY G + 0 0 94.8 0.3 171.6 104.4 45.0 55.7 181 -0.6 219 -3.4 0 0.0 0 0.0 15 56
178 P 186 ASP D S S S- 0 0 -85.7 -12.6 -175.5 -119.7 87.0 54.0 0 0.0 0 0.0 0 0.0 0 0.0 11 41
179 P 187 GLY G S S S+ 0 0 82.6 -1.0 173.5 85.0 96.1 63.1 0 0.0 0 0.0 0 0.0 0 0.0 11 40
180 P 188 ILE I S S S+ 0 0 -91.5 -55.6 -174.6 28.4 91.2 27.6 0 0.0 0 0.0 0 0.0 0 0.0 10 37
181 P 188A ILE I S S S+ 0 0 -114.6 138.1 176.8 140.3 70.7 151.1 0 0.0 177 -0.6 0 0.0 0 0.0 15 51
182 P 189 SER S B B A - 2 0 -154.0 166.0 157.8 -99.4 48.6 172.5 2 -1.6 2 -2.2 0 0.0 0 0.0 17 67
183 P 190 SER S - 0 0 -74.1 170.9 -179.0 -169.4 44.3 111.8 0 0.0 0 0.0 0 0.0 0 0.0 16 76
184 P 191 CYS C t > T - 0 0 -157.7 165.7 -178.6 -48.6 36.8 168.0 0 0.0 187 -2.9 0 0.0 0 0.0 16 65
185 P 192 ASN N T T 3 TS+ 0 0 -44.6 123.4 -169.5 32.3 125.5 92.2 0 0.0 134 -2.3 0 0.0 0 0.0 9 56
186 P 193 GLY G T T 3 TS+ 0 0 106.9 -23.7 172.0 82.0 99.4 83.5 0 0.0 0 0.0 0 0.0 0 0.0 12 61
187 P 194 ASP D t X T + 0 0 -83.8 -10.4 -177.8 124.0 64.3 53.3 184 -2.9 190 -2.4 0 0.0 0 0.0 16 75
188 P 195 SER S T T 3 TS+ 0 0 -51.5 138.8 -173.9 20.9 72.7 96.5 0 0.0 31 -3.0 0 0.0 0 0.0 17 67
189 P 196 GLY G T T 3 TS+ 0 0 83.2 -18.8 -179.6 114.3 100.4 74.8 207 -3.3 0 0.0 0 0.0 0 0.0 15 74
190 P 197 GLY G e < T - 0 0 -88.5 177.5 -173.1 -73.0 66.6 107.4 187 -2.4 207 -3.1 0 0.0 0 0.0 18 80
191 P 198 PRO P E E A L - 0 206 -76.0 136.2 150.6 -154.5 13.7 114.2 0 0.0 130 -1.4 0 0.0 193 -0.8 16 81
192 P 199 LEU L E E AIL - 129 205 -87.6 108.4 -173.7 -156.2 33.6 150.5 205 -2.9 204 -2.2 0 0.0 205 -1.0 14 82
193 P 200 ASN N E E AIL + 128 203 -98.2 126.8 179.2 172.7 18.7 136.0 128 -2.8 128 -2.6 191 -0.8 0 0.0 13 70
194 P 201 CYS C E E AIL - 127 202 -132.5 135.4 -176.1 -127.2 29.8 166.4 202 -3.2 202 -2.7 0 0.0 196 -0.6 11 55
195 P 202 GLN Q E E A L - 0 201 -84.6 119.8 176.3 -135.1 28.1 133.5 126 -0.6 0 0.0 0 0.0 0 0.0 11 36
196 P 202A GLY G e > T - 0 0 -60.6 166.5 175.1 -88.1 34.5 93.8 200 -3.1 199 -1.7 194 -0.6 0 0.0 8 30
197 P 203 ALA A T T 3 TS+ 0 0 -48.4 -20.4 179.9 52.2 124.3 48.8 0 0.0 0 0.0 0 0.0 0 0.0 5 22
198 P 204 ASN N T T 3 TS- 0 0 -105.3 18.1 -174.1 -91.5 124.4 85.2 0 0.0 0 0.0 0 0.0 0 0.0 5 12
199 P 205 GLY G S t < TS+ 0 0 94.6 -21.9 -168.5 132.1 83.2 80.4 196 -1.7 0 0.0 0 0.0 0 0.0 6 17
200 P 206 GLN Q e - 0 0 -82.9 137.1 174.8 -126.9 54.5 116.3 0 0.0 196 -3.1 0 0.0 0 0.0 7 26
201 P 207 TRP W E E AL - 195 0 -71.9 128.4 175.0 -175.2 31.1 125.7 0 0.0 113 -0.5 0 0.0 0 0.0 10 38
202 P 208 GLN Q E E ALc - 194 113 -125.9 148.2 173.2 -126.5 28.6 161.7 194 -2.7 194 -3.2 0 0.0 204 -1.0 12 49
203 P 209 VAL V E E AL + 193 0 -88.5 104.2 -176.2 162.9 36.2 135.6 113 -2.8 0 0.0 0 0.0 0 0.0 14 69
204 P 210 HIS H E E A* + 0 0 -92.6 -24.8 -179.0 28.5 57.0 41.8 192 -2.2 227 -2.4 202 -1.0 228 -0.5 13 69
205 P 211 GLY G E E ALM - 192 226 -138.7 159.3 172.0 -141.5 57.4 163.7 192 -1.0 192 -2.9 0 0.0 0 0.0 13 83
206 P 212 ILE I E E ALM - 191 225 -115.5 128.8 -180.0 -108.5 39.7 168.2 225 -1.5 225 -2.7 0 0.0 0 0.0 18 80
207 P 213 VAL V E E A M + 0 224 -61.8 121.3 -172.8 150.6 54.7 111.2 190 -3.1 189 -3.3 0 0.0 0 0.0 16 77
208 P 214 SER S E E A * - 0 0 -117.6 -65.8 179.2 -6.2 48.0 42.3 223 -2.3 0 0.0 0 0.0 0 0.0 13 71
209 P 215 PHE F E E A M - 0 223 -143.7 154.9 166.5 -177.9 39.3 162.3 223 -1.5 223 -3.2 0 0.0 0 0.0 8 67
210 P 216 GLY G - 0 0 -124.5 -168.4 -179.8 -65.8 44.7 134.8 0 0.0 0 0.0 0 0.0 0 0.0 12 63
211 P 217 SER S B B D > T - 214 0 -85.2 144.1 172.1 -135.6 23.1 122.2 214 -0.6 214 -2.0 0 0.0 0 0.0 9 47
212 P 217A SER S T T 3 TS+ 0 0 -67.1 -16.0 165.3 68.9 106.9 42.2 0 0.0 0 0.0 0 0.0 0 0.0 5 29
213 P 218 LEU L T T 3 TS- 0 0 -68.3 -12.6 179.4 -62.2 124.7 56.2 0 0.0 0 0.0 0 0.0 0 0.0 5 28
214 P 219 GLY G B B D < T - 211 0 140.6 152.4 178.7 -94.7 42.2 120.8 211 -2.0 211 -0.6 0 0.0 0 0.0 8 37
215 P 220 CYS C S S S+ 0 0 -60.6 -45.8 179.1 43.1 117.1 15.5 0 0.0 217 -0.7 0 0.0 0 0.0 15 50
216 P 220A ASN N S S S+ 0 0 -105.8 113.9 -170.1 151.5 80.3 150.5 0 0.0 0 0.0 0 0.0 0 0.0 18 47
217 P 221 TYR Y t > T - 0 0 -153.5 125.6 -173.1 -107.1 49.0 162.1 215 -0.7 220 -3.0 0 0.0 0 0.0 13 39
218 P 222 TYR Y T T 3 TS+ 0 0 -60.4 131.9 -172.8 4.4 107.2 106.4 0 0.0 0 0.0 0 0.0 0 0.0 9 38
219 P 223 HIS H T T 3 TS+ 0 0 61.0 13.4 159.9 101.5 107.1 57.8 177 -3.4 0 0.0 0 0.0 0 0.0 10 44
220 P 224 LYS K t < T - 0 0 -114.8 80.9 174.7 -167.0 59.5 131.2 217 -3.0 0 0.0 0 0.0 0 0.0 14 51
221 P 225 PRO P - 0 0 -59.5 143.4 164.9 -101.1 30.5 108.9 0 0.0 0 0.0 0 0.0 0 0.0 18 67
222 P 226 SER S E E AK - 175 0 -55.3 131.7 178.9 -134.4 42.6 118.0 175 -1.1 175 -2.6 0 0.0 0 0.0 17 80
223 P 227 VAL V E E AKM - 174 209 -107.4 140.2 -170.2 -170.9 22.1 143.8 209 -3.2 208 -2.3 0 0.0 209 -1.5 12 77
224 P 228 PHE F E E AKM - 173 207 -124.8 140.7 161.8 -109.0 30.7 158.9 173 -2.8 173 -3.2 0 0.0 0 0.0 14 79
225 P 229 THR T E E AKM - 172 206 -61.7 131.6 -177.5 -121.8 41.4 124.7 206 -2.7 206 -1.5 0 0.0 227 -0.9 15 75
226 P 230 ARG R E E A M> T - 0 205 -84.0 103.3 -170.6 -164.7 23.1 133.7 171 -2.5 229 -1.9 0 0.0 0 0.0 12 66
227 P 231 VAL V G e > TS+ 0 0 -62.5 -31.7 -179.6 68.5 81.4 31.5 204 -2.4 230 -2.7 225 -0.9 0 0.0 12 59
228 P 232 SER S G T 3 TS+ 0 0 -66.8 -5.2 169.8 63.6 92.8 46.6 204 -0.5 118 -2.5 0 0.0 0 0.0 13 44
229 P 233 ASN N G T < TS+ 0 0 -85.3 -10.8 -174.7 40.0 106.8 52.8 226 -1.9 0 0.0 0 0.0 0 0.0 9 39
230 P 234 TYR Y S h > < TS+ 0 0 -126.5 19.9 -177.2 116.1 70.9 76.8 227 -2.7 234 -3.0 0 0.0 0 0.0 9 47
231 P 235 ILE I H H > TS+ 0 0 -57.9 -43.6 174.6 48.7 83.4 21.2 0 0.0 235 -2.2 0 0.0 0 0.0 11 42
232 P 236 ASP D H H > TS+ 0 0 -62.0 -45.0 174.8 47.9 111.9 18.5 0 0.0 236 -2.2 0 0.0 0 0.0 8 29
233 P 237 TRP W H H > TS+ 0 0 -61.4 -43.6 173.9 54.6 108.8 20.5 0 0.0 237 -2.7 0 0.0 0 0.0 7 40
234 P 238 ILE I H H X TS+ 0 0 -53.9 -45.0 177.2 45.5 111.0 21.0 230 -3.0 238 -2.1 0 0.0 0 0.0 9 52
235 P 239 ASN N H H X TS+ 0 0 -72.8 -31.6 171.6 52.6 111.1 29.9 231 -2.2 239 -2.5 0 0.0 0 0.0 8 35
236 P 240 SER S H H X TS+ 0 0 -66.0 -43.6 176.8 49.8 108.2 21.8 232 -2.2 240 -2.6 0 0.0 0 0.0 8 27
237 P 241 VAL V H H X TS+ 0 0 -59.8 -43.8 174.8 47.8 112.9 15.3 233 -2.7 241 -0.8 0 0.0 0 0.0 10 32
238 P 242 ILE I H H < > TS+ 0 0 -63.1 -41.6 176.3 45.3 114.2 22.2 234 -2.1 241 -0.7 0 0.0 0 0.0 8 33
239 P 243 ALA A H H < 3 TS+ 0 0 -67.5 -31.1 -175.1 45.6 117.8 31.6 235 -2.5 0 0.0 0 0.0 0 0.0 6 20
240 P 244 ASN N H H < 3 T 0 0 -98.8 6.3 176.8 999.9 999.9 65.3 236 -2.6 0 0.0 0 0.0 0 0.0 5 20
241 P 245 ASN N h < < T 0 0 -133.2 999.9 999.9 999.9 999.9 129.4 237 -0.8 0 0.0 238 -0.7 0 0.0 4 28
1bruP.pdb
1BRU SERINE PROTEASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand BS EE TTSSTTEEEEEEEETTEEEEEEEEEEEETTEEEE GGG TTS EEEEES SBSSS TT EEEEEEEEEE TT TT GGG EEEEES Kabs/Sand
chirality ++------+++++---+-----+---++-+--++-++--+--++++-++--+---++++-++---++-----++-----++--+++++-++++-----+ chirality
bends S SSSSSS SSS SSS SSS SSS S SSSSS SS SS SS SSS S bends
turns TTTTTTTT TTTT TTTT TTTTTTTTT TTTT TTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33<>33< >33< >33< >>3<<>33< >33< >33<>33X>3<< 3-turns
bridge-2 CCCCC DD*D EEEE FFFF GGGGG bridge-2
bridge-1 A AA BBBBBBBB BBBB*BBBB DDD CCCCC B FFFFG*GGGG EEEE bridge-1
sheets AA BBBBBBBB BBBBBBBBBBBB BBBB BBBBB BBBBBBBBBB BBBBB sheets
4-turns 4-turns
summary BS EEetTTttTeEEEEEEEETTEEEEEEEEEEEETeEEEEgGGGgtTTteEEEEEe SBSSS tTTtEEEEEEEEEEeTTttTTgGGGg eEEEEEe summary
sequence VVGGEDARPNSWPWQVSLQYDSSGQWRHTCGGTLVDQSWVLTAAHCISSSRTYRVVLGRHSLSTNEPGSLAVKVSKLVVHQDWNSNQLSNGNDIALLKLA sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand S SS B TT TT EEEEEES SSTTS SB EEEEEEEE HHHHTSTTTTGGG TTEEEE SSSSB TT TT EEEEE TTS Kabs/Sand
chirality ----+-+++-------++----++-+---+-+--+--+----+-----+-----+++++-++---++--++--++++-+++---+++++---+---+-+- chirality
bends S SS SS SS S SSSSS SS SSSSSSSSSS SS SSS SSSS SS SS SSS bends
turns TTTT TTTT TTTT TTTTTTTTTTTTTTTTTTT TTTTTTT TTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33X33X33<>>3<<>33< >33X33< >33< 3-turns
bridge-2 III HHHHHH KKKK LLLLL bridge-2
bridge-1 c HHHHHH B AA JJ JJ A III bridge-1
sheets AAAAAA AAAAAAAA AAAA AAAAA sheets
4-turns >>44<< 4-turns
summary S SS B tTTt tTTeEEEEEES StTTt SBeEEEEEEEEhHHHHhtTTTgGGGgtTeEEEEe SSSSB tTTtTTeEEEEEeTTte summary
sequence SPVSLTDKIQLGCLPAAGTILPNNYVCYVTGWGRLQTNGASPDILQQGQLLVVDYATCSKPGWWGSTVKTNMICAGGDGIISSCNGDSGGPLNCQGANGQ sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand EEEEEEEEE BTTBSS TT EEEEEGGGSHHHHHHHHHH Kabs/Sand
chirality --++--+----+--++-++-------+++++++++++++ chirality
bends SS SS SS SSSSSSSSSSSSS bends
turns TTTT TTTT TTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< >33< >>3<< >33< 3-turns
bridge-2 c MMM*M MMMM bridge-2
bridge-1 LLL*LL D D KKKK bridge-1
sheets AAAAAAAAA AAAAA sheets
4-turns >>>>XXXX<<<< 4-turns
summary EEEEEEEEE BTTBSStTTt EEEEEeTThHHHHHHHHHHh summary
sequence WQVHGIVSFGSSLGCNYYHKPSVFTRVSNYIDWINSVIANN sequence
210 220 230 240