Secondary structure calculation program - copyright by David Keith Smith, 1989
1afi-.pdb
1AFI MERCURY DETOXIFICATION MOL_ID: 1; MOL_ID: 1;
Sequence length - 72
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 1 ALA A 0 0 999.9 -168.0 179.9 999.9 999.9 999.9 0 0.0 50 -0.7 0 0.0 0 0.0 6 19
2 2 THR T + 0 0 -152.6 88.8 -177.8 145.5 999.9 132.9 0 0.0 0 0.0 0 0.0 0 0.0 8 27
3 3 GLN Q E E AA - 47 0 -126.9 165.9 179.9 -141.2 34.0 147.3 47 -1.0 47 -1.6 0 0.0 0 0.0 8 32
4 4 THR T E E AA - 46 0 -130.4 134.3 179.4 -179.1 17.6 170.3 0 0.0 0 0.0 0 0.0 0 0.0 8 40
5 5 VAL V E E AA - 45 0 -122.6 171.4 178.0 -118.8 25.1 140.6 45 -1.7 45 -2.5 0 0.0 0 0.0 11 45
6 6 THR T E E AA - 44 0 -107.0 158.6 -178.5 -151.4 27.0 137.7 0 0.0 71 -2.2 0 0.0 0 0.0 11 46
7 7 LEU L E E AAB - 43 70 -132.1 156.3 -179.6 -131.4 12.7 159.1 43 -1.2 43 -1.0 0 0.0 9 -0.8 14 56
8 8 ALA A E E AAB + 42 69 -109.2 101.7 179.4 168.6 28.6 147.4 69 -1.4 69 -0.7 0 0.0 0 0.0 13 48
9 9 VAL V e > T + 0 0 -113.9 87.8 -179.5 179.4 7.4 141.0 41 -1.7 11 -1.1 7 -0.8 12 -0.8 16 50
10 10 PRO P T T 3 T + 0 0 -78.1 39.9 179.7 113.2 48.3 96.0 0 0.0 0 0.0 0 0.0 0 0.0 10 39
11 11 GLY G T T 3 T - 0 0 -81.4 -28.6 179.8 -175.2 48.0 34.2 9 -1.1 0 0.0 0 0.0 0 0.0 9 36
12 12 MET M t < T + 0 0 33.1 62.1 179.5 167.2 12.5 28.1 9 -0.8 0 0.0 0 0.0 0 0.0 10 30
13 13 THR T - 0 0 -85.3 11.6 -179.9 -99.6 58.7 71.1 0 0.0 0 0.0 0 0.0 0 0.0 6 29
14 14 CYS C S S S- 0 0 70.3 90.1 180.0 -12.5 95.8 20.3 0 0.0 0 0.0 0 0.0 0 0.0 5 21
15 15 ALA A S S S+ 0 0 59.4 27.0 179.9 78.5 131.1 35.3 0 0.0 0 0.0 0 0.0 0 0.0 7 26
16 16 ALA A S h > > TS+ 0 0 -131.4 -40.7 179.4 63.8 73.6 53.9 0 0.0 20 -2.5 0 0.0 19 -1.1 8 30
17 17 CYS C H H > 3 TS+ 0 0 -53.6 -48.9 -178.6 46.0 107.5 20.9 0 0.0 21 -2.0 0 0.0 0 0.0 14 40
18 18 PRO P H H 4 3 TS+ 0 0 -72.4 -10.4 -179.7 50.4 114.1 54.0 0 0.0 0 0.0 0 0.0 0 0.0 14 45
19 19 ILE I H H > < TS+ 0 0 -93.1 -45.8 -179.6 38.2 114.8 28.9 16 -1.1 23 -1.6 0 0.0 0 0.0 9 39
20 20 THR T H H X TS+ 0 0 -73.4 -36.8 179.8 48.2 119.6 29.4 16 -2.5 24 -1.2 0 0.0 0 0.0 11 44
21 21 VAL V H H X TS+ 0 0 -70.3 -47.8 179.8 55.2 107.4 15.4 17 -2.0 25 -2.1 0 0.0 0 0.0 17 55
22 22 LYS K H H > TS+ 0 0 -49.9 -51.6 -179.3 41.3 113.2 19.7 0 0.0 26 -1.7 0 0.0 0 0.0 15 56
23 23 LYS K H H X TS+ 0 0 -70.5 -21.9 -179.6 63.4 109.1 39.0 19 -1.6 27 -0.9 0 0.0 0 0.0 9 41
24 24 ALA A H H < TS+ 0 0 -66.9 -54.4 180.0 33.9 110.6 11.9 20 -1.2 0 0.0 0 0.0 0 0.0 13 51
25 25 LEU L H H X TS+ 0 0 -70.7 -31.1 179.5 59.7 114.6 31.4 21 -2.1 29 -0.5 0 0.0 0 0.0 18 56
26 26 SER S H H < TS+ 0 0 -68.8 -20.5 179.1 30.9 118.8 39.7 22 -1.7 0 0.0 0 0.0 0 0.0 12 45
27 27 LYS K T h < TS+ 0 0 -116.3 4.9 -179.6 106.3 88.9 70.4 23 -0.9 0 0.0 0 0.0 0 0.0 9 36
28 28 VAL V T T 4 TS- 0 0 -51.0 -50.0 -179.9 -87.5 98.0 20.3 0 0.0 0 0.0 0 0.0 0 0.0 12 42
29 29 GLU E S t < TS+ 0 0 175.4 -77.4 -179.3 18.7 107.3 103.4 25 -0.5 0 0.0 0 0.0 0 0.0 9 37
30 30 GLY G S e S+ 0 0 -99.9 2.4 179.8 139.6 83.3 65.4 0 0.0 48 -0.8 0 0.0 0 0.0 11 33
31 31 VAL V E E AC - 47 0 -44.8 144.5 179.0 -169.6 34.0 94.2 0 0.0 0 0.0 0 0.0 0 0.0 15 40
32 32 SER S E E A* - 0 0 -113.3 -16.3 179.8 -9.7 67.8 57.0 46 -2.0 0 0.0 0 0.0 0 0.0 9 34
33 33 LYS K E E AC - 46 0 -170.2 167.8 -179.9 -165.3 60.0 169.9 46 -1.7 46 -1.4 0 0.0 0 0.0 9 41
34 34 VAL V E E AC + 45 0 -157.9 167.4 179.8 170.3 7.8 169.5 0 0.0 0 0.0 0 0.0 0 0.0 13 47
35 35 ASP D E E AC - 44 0 -167.7 178.5 -179.7 -140.6 15.2 166.6 44 -1.2 44 -0.6 0 0.0 0 0.0 9 44
36 36 VAL V E E AC - 43 0 -150.1 165.4 179.9 -158.8 3.2 166.5 0 0.0 0 0.0 0 0.0 0 0.0 12 46
37 37 GLY G E E AC >>T - 42 0 -151.3 106.9 -179.5 -166.2 6.9 145.4 42 -2.0 42 -1.7 0 0.0 40 -1.5 10 35
38 38 PHE F T T 35TS+ 0 0 -70.0 -8.2 179.3 88.0 79.6 50.4 0 0.0 0 0.0 0 0.0 0 0.0 8 29
39 39 GLU E T T 35TS+ 0 0 -60.3 -24.0 179.5 2.9 117.3 35.4 0 0.0 0 0.0 0 0.0 0 0.0 5 22
40 40 LYS K T T <5TS- 0 0 -150.3 30.7 179.6 -107.0 103.0 87.2 37 -1.5 0 0.0 0 0.0 0 0.0 6 28
41 41 ARG R T e 5TS+ 0 0 40.6 58.9 179.9 134.0 76.5 22.8 0 0.0 9 -1.7 0 0.0 0 0.0 14 38
42 42 GLU E E E AAC > T - 0 0 -107.2 114.4 -178.1 -153.8 25.4 154.4 30 -0.8 51 -2.0 0 0.0 52 -1.7 13 28
49 49 ASP D T T 4 3 TS+ 0 0 -63.0 -9.4 -180.0 76.5 89.8 49.1 47 -0.7 0 0.0 0 0.0 0 0.0 10 27
50 50 THR T T T 4 3 TS+ 0 0 -72.9 -22.5 -179.7 14.4 115.8 39.7 1 -0.7 0 0.0 0 0.0 0 0.0 8 20
51 51 LYS K T T 4 < TS+ 0 0 -128.1 -7.2 -179.8 8.2 137.1 63.6 48 -2.0 0 0.0 0 0.0 0 0.0 7 27
52 52 ALA A t < T + 0 0 -154.4 -167.6 -179.9 177.7 56.3 146.7 48 -1.7 0 0.0 0 0.0 0 0.0 14 34
53 53 SER S h > > T - 0 0 170.8 171.9 -180.0 -60.5 57.3 161.6 0 0.0 57 -2.1 0 0.0 56 -1.2 10 41
54 54 VAL V H H > 3 TS+ 0 0 -40.7 -47.5 -179.9 60.5 128.9 26.5 0 0.0 58 -2.4 0 0.0 0 0.0 9 50
55 55 GLN Q H H > 3 TS+ 0 0 -49.0 -48.4 -179.4 40.7 109.9 21.0 0 0.0 59 -1.3 0 0.0 0 0.0 7 42
56 56 LYS K H H > < TS+ 0 0 -73.7 -26.6 179.4 56.6 112.5 36.1 53 -1.2 60 -1.6 0 0.0 0 0.0 11 50
57 57 LEU L H H X > TS+ 0 0 -68.4 -58.2 178.8 40.8 110.7 6.5 53 -2.1 61 -2.1 0 0.0 60 -0.8 15 56
58 58 THR T H H X 3 TS+ 0 0 -57.8 -29.2 179.6 55.7 115.0 32.4 54 -2.4 62 -1.6 0 0.0 0 0.0 14 54
59 59 LYS K H H X 3 TS+ 0 0 -73.7 -29.4 179.5 53.2 104.4 33.3 55 -1.3 63 -1.9 0 0.0 0 0.0 11 46
60 60 ALA A H H X < TS+ 0 0 -70.7 -50.3 178.4 36.7 115.8 14.2 56 -1.6 64 -1.0 57 -0.8 0 0.0 13 52
61 61 THR T H H X >TS+ 0 0 -69.7 -26.6 178.8 60.3 114.4 32.5 57 -2.1 66 -1.6 0 0.0 65 -1.3 17 54
62 62 ALA A H H < 5TS+ 0 0 -66.7 -36.6 178.6 40.3 109.3 26.3 58 -1.6 0 0.0 0 0.0 0 0.0 12 44
63 63 ASP D H H < 5TS+ 0 0 -86.6 -9.9 178.8 67.9 105.7 52.0 59 -1.9 0 0.0 0 0.0 0 0.0 8 35
64 64 ALA A H H < 5TS- 0 0 -76.9 -29.3 178.8 -83.8 130.9 33.8 60 -1.0 0 0.0 0 0.0 0 0.0 9 41
65 65 GLY G T h < 5TS+ 0 0 135.0 25.2 -179.9 97.1 97.3 57.3 61 -1.3 0 0.0 0 0.0 0 0.0 9 35
66 66 TYR Y t 5555< >5555< 5-turns
3-turns >33< >33< >33< >33< >33<>33< 3-turns
bridge-2 BB CCCCCC bridge-2
bridge-1 AAAAAA C*CCCCC AAAAAA BB bridge-1
sheets AAAAAA AAAAAAA AAAAAA AA sheets
4-turns >>4>XX>X444<>>>>XXXXX<<<< 4-turns
summary EEEEEEeTTt SShHHHHHHHHHHhTteEEEEEEETTTeEEEEEEeTTTthHHHHHHHHHHHht EEe summary
sequence ATQTVTLAVPGMTCAACPITVKKALSKVEGVSKVDVGFEKREAVVTFDDTKASVQKLTKATADAGYPSSVKQ sequence
10 20 30 40 50 60 70