Secondary structure calculation program - copyright by David Keith Smith, 1989
1bveA.pdb
1BVE ASPARTYL PROTEASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 99
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 1 PRO P 0 0 999.9 146.8 177.3 999.9 999.9 999.9 0 0.0 3 -0.7 0 0.0 0 0.0 2 26
2 A 2 GLN Q - 0 0 -86.2 118.5 -177.6 -167.8 999.9 138.4 0 0.0 4 -0.7 0 0.0 0 0.0 3 22
3 A 3 VAL V + 0 0 -115.1 105.9 -179.9 146.7 29.0 150.2 1 -0.7 0 0.0 0 0.0 0 0.0 6 23
4 A 4 THR T + 0 0 -123.3 30.0 179.8 117.0 32.8 91.0 2 -0.7 0 0.0 0 0.0 0 0.0 5 15
5 A 5 LEU L S S S- 0 0 -89.6 39.3 179.9 -126.6 78.4 94.8 0 0.0 0 0.0 0 0.0 0 0.0 4 14
6 A 6 TRP W S S S+ 0 0 16.3 59.4 179.4 108.6 74.1 43.7 0 0.0 0 0.0 0 0.0 0 0.0 5 14
7 A 7 GLN Q S S S- 0 0 -145.1 174.2 180.0 -62.4 84.9 153.6 0 0.0 0 0.0 0 0.0 0 0.0 5 13
8 A 8 ARG R - 0 0 -66.0 118.3 179.4 -139.2 46.3 120.3 0 0.0 10 -2.3 0 0.0 0 0.0 6 23
9 A 9 PRO P e + 0 0 -77.0 71.7 -179.4 161.4 42.4 117.9 0 0.0 24 -1.4 0 0.0 0 0.0 7 35
10 A 10 LEU L E E AA - 23 0 -92.9 157.1 -179.6 -172.6 17.0 126.3 8 -2.3 0 0.0 0 0.0 0 0.0 8 37
11 A 11 VAL V E E AA - 22 0 -150.8 136.5 177.8 -113.4 32.9 166.9 22 -1.5 22 -1.7 0 0.0 13 -0.8 10 40
12 A 12 THR T E E AA - 21 0 -68.3 108.9 -178.0 -163.2 45.6 121.9 0 0.0 67 -0.7 0 0.0 0 0.0 11 33
13 A 13 ILE I E E AAB - 20 66 -98.7 152.5 179.9 -141.6 15.5 133.9 20 -2.3 20 -1.4 11 -0.8 15 -0.7 13 45
14 A 14 LYS K E E A B + 0 65 -113.2 104.6 -179.3 167.5 28.6 152.5 65 -1.1 65 -1.3 0 0.0 0 0.0 12 43
15 A 15 ILE I t > T - 0 0 -120.8 129.8 179.3 -8.0 69.3 163.5 13 -0.7 18 -0.9 0 0.0 0 0.0 11 49
16 A 16 GLY G T T 3 TS- 0 0 58.6 35.6 -180.0 -56.3 130.2 27.7 0 0.0 0 0.0 0 0.0 0 0.0 10 41
17 A 17 GLY G T T 3 TS+ 0 0 67.1 26.3 179.4 109.8 120.8 35.6 0 0.0 0 0.0 0 0.0 0 0.0 5 25
18 A 18 GLN Q t < T - 0 0 -121.5 -176.8 -179.6 -137.9 58.9 128.3 15 -0.9 0 0.0 0 0.0 0 0.0 6 31
19 A 19 LEU L + 0 0 -151.4 124.1 178.5 151.8 27.8 156.3 0 0.0 0 0.0 0 0.0 0 0.0 8 35
20 A 20 LYS K E E AA - 13 0 -142.0 166.0 179.6 -88.5 50.8 158.3 13 -1.4 13 -2.3 0 0.0 0 0.0 8 38
21 A 21 GLU E E E AA - 12 0 -79.3 131.6 -178.9 -151.1 43.1 128.5 0 0.0 83 -0.8 0 0.0 0 0.0 10 36
22 A 22 ALA A E E AAc - 11 83 -108.1 137.9 179.7 -149.8 6.4 149.6 11 -1.7 11 -1.5 0 0.0 24 -0.8 13 52
23 A 23 LEU L E E AAc - 10 84 -104.8 98.7 179.9 -127.8 24.1 146.1 83 -2.4 85 -1.5 0 0.0 0 0.0 12 44
24 A 24 LEU L E E A c - 0 85 -44.9 95.2 -178.7 -171.4 32.3 99.6 9 -1.4 26 -1.2 22 -0.8 0 0.0 11 52
25 A 25 ASP D e > T + 0 0 -97.1 79.8 178.8 168.3 20.2 127.8 85 -1.1 28 -0.8 0 0.0 0 0.0 10 43
26 A 26 THR T T T 3 TS+ 0 0 -63.1 -13.7 179.9 67.8 76.2 44.1 24 -1.2 0 0.0 0 0.0 0 0.0 9 33
27 A 27 GLY G T T 3 TS+ 0 0 -72.8 -41.4 -179.8 63.6 93.0 23.6 0 0.0 0 0.0 0 0.0 0 0.0 6 29
28 A 28 ALA A S t < TS- 0 0 -77.0 168.9 -178.9 -135.1 79.9 105.8 25 -0.8 87 -1.3 0 0.0 0 0.0 10 36
29 A 29 ASP D S S S+ 0 0 -100.7 -17.6 -179.4 25.1 81.0 49.8 0 0.0 88 -1.4 0 0.0 0 0.0 8 34
30 A 30 ASP D S S S- 0 0 -135.7 -176.7 -178.5 -88.2 90.7 139.0 0 0.0 32 -1.1 0 0.0 86 -0.7 13 51
31 A 31 THR T E E Bd - 75 0 -98.9 88.0 178.8 -174.2 45.1 133.8 74 -1.4 76 -1.7 0 0.0 0 0.0 17 64
32 A 32 VAL V E E Bd - 76 0 -71.9 168.1 -178.2 -170.0 5.4 104.3 30 -1.1 0 0.0 0 0.0 0 0.0 15 62
33 A 33 LEU L E E Bd - 77 0 -163.2 135.2 178.9 -100.7 27.4 157.0 76 -1.8 78 -2.2 0 0.0 0 0.0 14 62
34 A 34 GLU E - 0 0 -45.2 170.7 179.5 -65.6 68.7 85.7 0 0.0 0 0.0 0 0.0 0 0.0 11 44
35 A 35 GLU E S S S+ 0 0 -60.6 152.7 -179.8 126.3 80.1 103.8 0 0.0 0 0.0 0 0.0 0 0.0 9 35
36 A 36 MET M - 0 0 -177.8 -158.9 -179.4 -55.5 59.8 158.0 0 0.0 38 -0.5 0 0.0 0 0.0 6 37
37 A 37 SER S + 0 0 -110.7 127.2 179.1 166.4 52.4 155.6 0 0.0 0 0.0 0 0.0 0 0.0 5 34
38 A 38 LEU L - 0 0 -131.9 170.0 -178.3 -85.5 42.1 146.1 36 -0.5 0 0.0 0 0.0 0 0.0 8 37
39 A 39 PRO P - 0 0 -81.0 124.0 179.0 -101.3 51.5 130.1 0 0.0 0 0.0 0 0.0 0 0.0 7 30
40 A 40 GLY G S S S+ 0 0 -44.5 117.7 -179.2 86.4 96.2 99.2 0 0.0 0 0.0 0 0.0 0 0.0 4 21
41 A 41 ARG R e + 0 0 150.0 44.3 -177.3 119.4 61.5 72.2 0 0.0 60 -0.8 0 0.0 0 0.0 6 22
42 A 42 TRP W E E BE - 59 0 -118.8 -173.8 178.8 -137.2 49.1 124.0 0 0.0 0 0.0 0 0.0 0 0.0 9 30
43 A 43 LYS K E E BE - 58 0 -150.1 136.9 -178.9 -115.4 23.1 170.1 58 -0.6 58 -2.1 0 0.0 0 0.0 7 26
44 A 44 PRO P E E BE + 57 0 -75.1 136.9 179.3 166.2 40.6 120.8 0 0.0 0 0.0 0 0.0 0 0.0 8 29
45 A 45 LYS K E E BE - 56 0 -146.8 157.5 -178.9 -133.0 28.4 167.7 56 -1.4 56 -2.4 0 0.0 47 -0.5 8 30
46 A 46 MET M E E BE - 55 0 -119.4 125.5 178.9 -162.0 14.2 161.7 0 0.0 0 0.0 0 0.0 0 0.0 8 31
47 A 47 ILE I E E BE - 54 0 -104.9 136.2 179.9 -161.7 1.6 149.0 54 -1.7 54 -2.3 45 -0.5 49 -0.6 8 33
48 A 48 GLY G E E BE + 53 0 -118.4 102.6 -178.9 130.5 34.8 151.8 0 0.0 0 0.0 0 0.0 0 0.0 7 23
49 A 49 GLY G e - 0 0 -119.5 -127.2 -177.7 -6.6 60.4 83.4 52 -1.4 51 -0.5 47 -0.6 0 0.0 6 24
50 A 50 ILE I S S S+ 0 0 -80.2 122.1 177.6 0.5 127.9 129.8 0 0.0 0 0.0 0 0.0 0 0.0 5 17
51 A 51 GLY G S S S- 0 0 100.0 -50.9 -179.4 -38.5 126.3 106.9 49 -0.5 0 0.0 0 0.0 0 0.0 4 12
52 A 52 GLY G S e S- 0 0 -177.5 -160.5 -179.6 -61.2 74.5 159.9 0 0.0 49 -1.4 0 0.0 0 0.0 6 14
53 A 53 PHE F E E BE - 48 0 -113.5 133.4 178.9 -168.5 41.6 157.6 0 0.0 0 0.0 0 0.0 0 0.0 9 22
54 A 54 ILE I E E BE - 47 0 -113.5 168.1 -179.9 -122.9 19.3 135.2 47 -2.3 47 -1.7 0 0.0 0 0.0 10 28
55 A 55 LYS K E E BE + 46 0 -113.5 132.4 -179.7 170.3 33.6 157.8 0 0.0 0 0.0 0 0.0 0 0.0 10 33
56 A 56 VAL V E E BE - 45 0 -127.8 -174.6 179.5 -114.6 35.6 132.0 45 -2.4 45 -1.4 0 0.0 0 0.0 15 42
57 A 57 ARG R E E BE - 44 0 -127.4 92.1 -179.0 -141.3 24.6 145.1 0 0.0 59 -1.1 0 0.0 77 -1.1 12 39
58 A 58 GLN Q E E BEF - 43 76 -54.6 94.5 177.9 -170.7 24.5 106.8 43 -2.1 43 -0.6 0 0.0 0 0.0 12 47
59 A 59 TYR Y E E BEF - 42 75 -89.5 133.7 -177.7 -150.7 7.8 137.2 75 -1.8 75 -1.3 57 -1.1 0 0.0 14 43
60 A 60 ASP D E E B * + 0 0 -111.3 139.9 178.9 14.5 65.7 151.8 41 -0.8 0 0.0 0 0.0 0 0.0 9 36
61 A 61 GLN Q E E B * S+ 0 0 69.5 63.5 178.7 162.8 74.4 7.1 0 0.0 63 -0.5 0 0.0 0 0.0 8 34
62 A 62 ILE I E E B F - 0 73 -116.7 122.8 -178.8 -123.5 44.9 162.5 73 -1.9 64 -2.3 0 0.0 73 -0.8 12 44
63 A 63 LEU L E E B F + 0 72 -64.8 82.9 178.5 177.3 40.0 111.2 61 -0.5 65 -0.7 0 0.0 0 0.0 11 42
64 A 64 ILE I e - 0 0 -90.8 117.8 -179.8 -152.3 16.1 141.0 62 -2.3 0 0.0 71 -1.3 0 0.0 12 54
65 A 65 GLU E E E AB - 14 0 -90.4 137.2 179.9 -162.6 7.1 136.8 14 -1.3 14 -1.1 63 -0.7 67 -0.5 13 43
66 A 66 ILE I E E ABA> TS- 13 69 -124.4 112.6 179.7 -23.9 73.0 157.8 69 -1.7 69 -1.1 0 0.0 0 0.0 12 49
67 A 67 CYS C T e 3 TS- 0 0 62.4 23.1 179.7 -48.0 130.3 39.2 12 -0.7 0 0.0 65 -0.5 0 0.0 7 35
68 A 68 GLY G T T 3 TS+ 0 0 93.9 9.2 179.8 129.6 109.3 55.3 0 0.0 70 -0.8 0 0.0 0 0.0 6 26
69 A 69 HIS H B B A < T - 66 0 -100.5 105.4 180.0 -130.8 60.3 145.1 66 -1.1 66 -1.7 0 0.0 0 0.0 7 30
70 A 70 LYS K + 0 0 -53.8 125.1 179.9 162.5 42.4 107.1 68 -0.8 0 0.0 0 0.0 0 0.0 8 30
71 A 71 ALA A e - 0 0 -147.2 146.0 177.4 -153.9 28.1 177.7 0 0.0 64 -1.3 0 0.0 0 0.0 12 41
72 A 72 ILE I E E B F + 0 63 -115.4 155.3 -179.7 130.9 33.4 147.6 0 0.0 0 0.0 0 0.0 0 0.0 11 40
73 A 73 GLY G E E B F - 0 62 -178.7 -173.4 -179.8 -58.8 59.5 171.4 62 -0.8 62 -1.9 0 0.0 75 -0.9 13 47
74 A 74 THR T E E B * - 0 0 -93.5 107.4 -179.7 -170.9 46.4 141.6 0 0.0 31 -1.4 0 0.0 76 -0.7 13 52
75 A 75 VAL V E E BdF - 31 59 -102.7 111.6 179.3 -152.2 10.2 147.9 59 -1.3 59 -1.8 73 -0.9 77 -0.5 14 65
76 A 76 LEU L E E BdF - 32 58 -81.8 122.9 -179.8 -156.6 9.5 132.2 31 -1.7 33 -1.8 74 -0.7 78 -0.6 12 57
77 A 77 VAL V E E Bd + 33 0 -104.0 118.8 179.9 116.6 37.3 150.6 57 -1.1 0 0.0 75 -0.5 0 0.0 15 49
78 A 78 GLY G S e S- 0 0 -156.0 -165.6 179.6 -57.0 78.5 145.7 33 -2.2 80 -1.1 76 -0.6 0 0.0 12 37
79 A 79 PRO P S S S+ 0 0 -80.3 43.3 179.1 142.6 78.8 100.2 0 0.0 0 0.0 0 0.0 0 0.0 9 31
80 A 80 THR T - 0 0 -89.0 139.0 -179.2 -138.4 53.8 134.7 78 -1.1 0 0.0 0 0.0 0 0.0 12 40
81 A 81 PRO P S S S+ 0 0 -79.6 18.0 -179.8 34.3 82.5 80.2 0 0.0 0 0.0 0 0.0 0 0.0 6 31
82 A 82 VAL V S S S- 0 0 -161.7 167.0 176.9 -103.6 84.6 174.8 0 0.0 84 -1.1 0 0.0 0 0.0 10 42
83 A 83 ASN N E E Ac - 22 0 -96.9 93.5 -176.6 -156.1 44.0 141.7 21 -0.8 23 -2.4 0 0.0 0 0.0 13 57
84 A 84 ILE I E E Ac - 23 0 -78.4 127.3 177.2 -164.5 11.7 127.0 82 -1.1 86 -0.8 0 0.0 0 0.0 13 57
85 A 85 ILE I E E Ac + 24 0 -107.4 90.0 -177.3 178.7 22.0 144.8 23 -1.5 25 -1.1 0 0.0 0 0.0 16 61
86 A 86 GLY G h > > T - 0 0 -79.1 -165.0 -179.3 -75.1 50.6 86.7 84 -0.8 89 -1.4 30 -0.7 90 -1.3 15 50
87 A 87 ARG R H H > 3 TS+ 0 0 -64.4 -31.1 -179.7 79.3 120.8 32.5 28 -1.3 91 -1.3 0 0.0 0 0.0 13 35
88 A 88 ASN N H H 4 3 TS+ 0 0 -48.6 -26.0 179.8 30.0 108.7 35.0 29 -1.4 0 0.0 0 0.0 0 0.0 12 40
89 A 89 LEU L H H > X TS+ 0 0 -106.8 -21.1 178.0 68.7 108.0 48.0 86 -1.4 93 -2.0 0 0.0 92 -0.7 14 52
90 A 90 LEU L H H < 3>TS+ 0 0 -72.6 -4.1 178.3 53.3 101.2 52.9 86 -1.3 95 -2.1 0 0.0 0 0.0 12 45
91 A 91 THR T T h < 35TS+ 0 0 -100.6 -18.4 179.3 52.7 105.2 50.5 87 -1.3 0 0.0 0 0.0 0 0.0 8 33
92 A 92 GLN Q T T 4 <5TS+ 0 0 -83.1 -40.9 179.9 38.8 115.1 27.5 89 -0.7 0 0.0 0 0.0 0 0.0 10 35
93 A 93 ILE I T T < 5TS- 0 0 -89.0 5.3 179.2 -120.3 112.1 65.7 89 -2.0 0 0.0 0 0.0 0 0.0 8 36
94 A 94 GLY G T T 5T - 0 0 59.0 47.7 -179.9 -172.2 43.7 18.4 0 0.0 0 0.0 0 0.0 0 0.0 6 26
95 A 95 ALA A t 5555< 5-turns
3-turns >33< >33< >33< >33X33< 3-turns
bridge-2 BB ccc FF**FF A FF*FF bridge-2
bridge-1 AAAA AAAA ddd EEEEEEE EEEEEEE BB A ddd ccc bridge-1
sheets AAAAA AAAAA BBB BBBBBBB BBBBBBBBBBB AA BBBBBB AAA sheets
4-turns >>4><<4< 4-turns
summary SSS eEEEEEtTTt EEEEEeTTtSSEEE S SeEEEEEEEeSSeEEEEEEEEEEEeEEeTB eEEEEEEeS SSEEEhHHHHhTTTt summary
sequence PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF sequence
10 20 30 40 50 60 70 80 90