Secondary structure calculation program - copyright by David Keith Smith, 1989
1ego-.pdb
1EGO ELECTRON TRANSPORT GLUTAREDOXIN (OXIDIZED) (NMR, 20 STRUCTURES) (ESCHERICHIA COLI, STRAIN N4830/P/AHOB1)
Sequence length - 85
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 MET M e 0 0 999.9 170.0 -178.6 999.9 999.9 999.9 0 0.0 32 -2.8 0 0.0 0 0.0 7 28
2 2 GLN Q E E Aa - 32 0 -123.6 147.0 178.4 -163.6 999.9 155.8 0 0.0 65 -2.7 0 0.0 0 0.0 10 36
3 3 THR T E E AaB - 33 64 -128.6 154.5 179.9 -159.3 3.3 157.5 32 -2.2 34 -2.1 0 0.0 0 0.0 14 49
4 4 VAL V E E AaB - 34 63 -134.2 128.7 179.0 -159.3 3.3 176.9 63 -2.9 63 -2.3 0 0.0 6 -0.6 13 50
5 5 ILE I E E AaB - 35 62 -111.4 120.3 -179.5 -165.7 1.0 162.0 34 -2.2 36 -2.3 0 0.0 7 -1.1 16 59
6 6 PHE F E E AaB + 36 61 -101.9 74.3 -179.1 93.7 54.0 130.4 61 -2.1 61 -1.1 4 -0.6 0 0.0 14 57
7 7 GLY G e - 0 0 -147.0 -173.2 179.7 -104.4 69.1 144.7 36 -1.9 0 0.0 5 -1.1 0 0.0 15 48
8 8 ARG R t > T - 0 0 -123.1 154.7 -179.2 -100.5 37.3 156.9 0 0.0 10 -2.6 0 0.0 11 -1.4 12 32
9 9 SER S T T 3 TS+ 0 0 -72.2 77.0 179.3 27.8 115.1 111.4 0 0.0 0 0.0 0 0.0 0 0.0 7 30
10 10 GLY G T T 3 TS+ 0 0 144.4 21.5 178.3 106.9 81.7 59.9 8 -2.6 0 0.0 0 0.0 0 0.0 6 23
11 11 CYS C S t X TS- 0 0 -122.0 80.6 -143.9 -128.3 77.4 135.4 8 -1.4 14 -3.1 0 0.0 0 0.0 10 28
12 12 PRO P T h > > TS+ 0 0 -18.7 -69.4 179.6 48.4 102.4 75.4 0 0.0 16 -2.3 0 0.0 15 -0.8 6 26
13 13 TYR Y H H > 3 TS+ 0 0 -34.2 -45.0 -179.4 59.3 108.7 34.1 0 0.0 17 -3.4 0 0.0 0 0.0 10 38
14 14 CYS C H H > < TS+ 0 0 -52.4 -55.9 -179.7 42.9 107.5 16.0 11 -3.1 18 -2.7 0 0.0 0 0.0 16 42
15 15 VAL V H H > < TS+ 0 0 -58.3 -45.8 -179.8 53.6 113.9 20.9 12 -0.8 19 -3.5 0 0.0 0 0.0 12 34
16 16 ARG R H H X TS+ 0 0 -55.8 -51.8 178.2 47.9 107.9 22.1 12 -2.3 20 -3.1 0 0.0 0 0.0 9 39
17 17 ALA A H H X TS+ 0 0 -53.2 -50.1 178.8 49.5 114.0 16.1 13 -3.4 21 -3.4 0 0.0 0 0.0 13 50
18 18 LYS K H H X TS+ 0 0 -53.9 -55.1 179.1 49.8 110.1 17.5 14 -2.7 22 -3.3 0 0.0 0 0.0 10 45
19 19 ASP D H H X TS+ 0 0 -47.8 -56.9 -179.3 44.4 115.0 16.8 15 -3.5 23 -2.9 0 0.0 0 0.0 8 39
20 20 LEU L H H X TS+ 0 0 -55.4 -57.1 -179.3 42.9 117.4 17.2 16 -3.1 24 -2.4 0 0.0 0 0.0 9 49
21 21 ALA A H H X TS+ 0 0 -55.6 -54.4 -179.5 52.2 113.2 13.6 17 -3.4 25 -2.0 0 0.0 0 0.0 10 52
22 22 GLU E H H X TS+ 0 0 -47.6 -47.6 179.2 52.0 109.8 23.8 18 -3.3 26 -0.6 0 0.0 0 0.0 9 39
23 23 LYS K H H < > TS+ 0 0 -53.3 -64.2 -179.1 54.6 103.5 13.9 19 -2.9 26 -2.8 0 0.0 0 0.0 8 32
24 24 LEU L H H X > TS+ 0 0 -38.5 -47.0 179.6 73.5 92.9 35.6 20 -2.4 27 -3.3 0 0.0 28 -3.0 11 35
25 25 SER S H H X 3 TS+ 0 0 -39.1 -36.0 -177.4 45.6 99.5 35.5 21 -2.0 29 -0.7 0 0.0 0 0.0 12 28
26 26 ASN N H H < < TS+ 0 0 -97.7 12.6 179.7 35.4 121.8 75.9 23 -2.8 0 0.0 22 -0.6 0 0.0 7 21
27 27 GLU E H H 4 < TS+ 0 0 -131.9 -30.8 -178.5 38.0 122.4 58.7 24 -3.3 0 0.0 0 0.0 0 0.0 6 23
28 28 ARG R H H < TS- 0 0 -99.1 -24.2 179.5 -165.4 74.3 47.0 24 -3.0 30 -3.2 0 0.0 0 0.0 8 24
29 29 ASP D S h < TS+ 0 0 70.0 -62.6 178.9 67.8 82.1 108.1 25 -0.7 31 -2.3 0 0.0 0 0.0 8 18
30 30 ASP D S S S+ 0 0 -82.4 55.8 -179.3 103.4 80.6 106.6 28 -3.2 0 0.0 0 0.0 0 0.0 7 22
31 31 PHE F + 0 0 -140.8 91.9 179.5 165.1 40.4 138.9 29 -2.3 33 -0.5 0 0.0 0 0.0 10 32
32 32 GLN Q E E Aa - 2 0 -110.0 128.2 -179.4 -164.9 16.3 158.2 1 -2.8 3 -2.2 0 0.0 0 0.0 9 31
33 33 TYR Y E E Aa - 3 0 -111.1 160.6 178.5 -147.2 7.6 137.0 31 -0.5 0 0.0 0 0.0 0 0.0 11 40
34 34 GLN Q E E Aa - 4 0 -124.0 146.6 -179.8 -131.9 13.9 164.9 3 -2.1 5 -2.2 0 0.0 0 0.0 8 36
35 35 TYR Y E E Aa - 5 0 -102.1 132.1 179.1 -179.9 24.5 145.4 0 0.0 0 0.0 0 0.0 0 0.0 9 40
36 36 VAL V E E Aa - 6 0 -130.9 135.3 -178.9 -148.4 16.6 177.0 5 -2.3 7 -1.9 0 0.0 38 -0.6 11 40
37 37 ASP D h > > T - 0 0 -110.4 111.4 -179.4 -151.5 5.7 154.9 0 0.0 40 -2.7 0 0.0 41 -2.6 11 34
38 38 ILE I H H > 3>TS+ 0 0 -48.7 -32.2 -178.3 46.2 98.5 38.1 36 -0.6 43 -1.9 0 0.0 42 -0.8 11 39
39 39 ARG R H H 4 35TS+ 0 0 -101.5 19.3 179.0 44.8 116.0 80.7 0 0.0 0 0.0 0 0.0 0 0.0 7 24
40 40 ALA A H H 4 <5TS+ 0 0 -122.7 -43.7 -179.5 41.8 115.1 52.0 37 -2.7 0 0.0 0 0.0 0 0.0 6 19
41 41 GLU E H H < 5TS- 0 0 -74.5 -45.3 179.1 -106.9 114.2 25.9 37 -2.6 0 0.0 0 0.0 0 0.0 7 22
42 42 GLY G T h < 5T + 0 0 116.6 63.5 179.6 162.9 52.5 40.9 38 -0.8 0 0.0 0 0.0 0 0.0 6 21
43 43 ILE I t TS+ 0 0 -137.6 -50.8 179.2 58.5 122.3 65.4 0 0.0 49 -3.0 0 0.0 0 0.0 6 25
46 46 GLU E H H > TS+ 0 0 -51.3 -50.2 178.5 55.4 104.5 23.5 0 0.0 50 -2.8 0 0.0 0 0.0 6 19
47 47 ASP D H H > TS+ 0 0 -46.4 -64.3 -179.6 44.4 110.0 14.1 0 0.0 51 -3.2 0 0.0 0 0.0 8 31
48 48 LEU L H H > >TS+ 0 0 -49.9 -50.9 -180.0 51.8 112.3 21.3 0 0.0 52 -3.6 0 0.0 53 -1.9 11 36
49 49 GLN Q H H < 5TS+ 0 0 -56.2 -36.5 -179.7 43.2 115.5 26.1 45 -3.0 0 0.0 0 0.0 0 0.0 10 29
50 50 GLN Q H H < 5TS+ 0 0 -75.6 -39.4 -178.0 34.3 124.1 29.0 46 -2.8 0 0.0 0 0.0 0 0.0 8 24
51 51 LYS K H H < 5TS+ 0 0 -87.4 -28.8 -178.2 11.9 141.0 42.6 47 -3.2 0 0.0 0 0.0 0 0.0 7 34
52 52 ALA A T h < 5TS- 0 0 -118.2 -35.7 -178.5 -125.1 90.1 51.3 48 -3.6 0 0.0 0 0.0 0 0.0 11 37
53 53 GLY G t TS- 3 67 -121.6 129.8 -180.0 -13.0 79.5 172.0 67 -1.8 67 -2.5 0 0.0 0 0.0 11 47
65 65 ASP D T e 3 TS- 0 0 51.5 25.3 178.4 -67.1 124.5 37.0 2 -2.7 0 0.0 0 0.0 0 0.0 8 29
66 66 GLN Q T T 3 TS+ 0 0 79.5 -6.4 179.0 118.2 110.6 74.8 0 0.0 0 0.0 0 0.0 0 0.0 7 30
67 67 GLN Q E E AC < TS- 64 0 -83.8 155.0 -178.9 -105.3 72.7 123.0 64 -2.5 64 -1.8 0 0.0 0 0.0 7 29
68 68 HIS H E E AC + 63 0 -83.2 147.5 -179.5 176.0 35.8 125.0 0 0.0 0 0.0 0 0.0 0 0.0 10 36
69 69 ILE I E E A* - 0 0 -116.6 -35.7 179.7 -110.8 44.2 48.5 62 -1.6 0 0.0 0 0.0 0 0.0 12 44
70 70 GLY G E E AC - 62 0 141.2 -139.8 -179.0 -46.3 50.0 178.6 62 -1.0 62 -1.4 0 0.0 0 0.0 12 40
71 71 GLY G S S S- 0 0 -99.2 -65.8 179.8 -68.5 90.6 27.1 0 0.0 0 0.0 0 0.0 0 0.0 11 47
72 72 TYR Y S h > TS+ 0 0 -157.8 -53.8 178.6 64.6 121.2 70.8 0 0.0 76 -3.3 0 0.0 0 0.0 12 42
73 73 THR T H H > TS+ 0 0 -46.7 -47.6 178.1 52.5 107.8 19.9 0 0.0 77 -3.1 0 0.0 0 0.0 7 34
74 74 ASP D H H > TS+ 0 0 -53.4 -59.4 179.9 47.2 108.3 14.8 0 0.0 78 -3.2 0 0.0 0 0.0 10 35
75 75 PHE F H H > TS+ 0 0 -51.8 -47.6 179.2 52.4 112.1 21.2 0 0.0 79 -3.3 0 0.0 0 0.0 12 46
76 76 ALA A H H X TS+ 0 0 -51.8 -59.4 179.9 32.8 119.9 12.1 72 -3.3 80 -3.0 0 0.0 0 0.0 10 38
77 77 ALA A H H X TS+ 0 0 -60.8 -63.7 179.8 51.2 119.3 7.0 73 -3.1 81 -3.0 0 0.0 0 0.0 8 28
78 78 TRP W H H X TS+ 0 0 -40.5 -48.9 179.5 45.7 114.7 29.7 74 -3.2 82 -3.1 0 0.0 0 0.0 10 28
79 79 VAL V H H X >TS+ 0 0 -60.5 -59.2 -179.5 52.4 110.0 10.6 75 -3.3 83 -3.1 0 0.0 84 -1.6 10 45
80 80 LYS K H H X 5TS+ 0 0 -41.3 -49.7 -177.8 39.0 118.6 23.9 76 -3.0 84 -0.6 0 0.0 0 0.0 9 27
81 81 GLU E H H X 5TS+ 0 0 -71.0 -55.7 -176.0 30.1 125.3 15.7 77 -3.0 85 -0.6 0 0.0 0 0.0 8 20
82 82 ASN N H H < 5TS+ 0 0 -83.5 -20.1 -178.6 28.4 133.0 43.5 78 -3.1 0 0.0 0 0.0 0 0.0 7 27
83 83 LEU L H H < 5TS+ 0 0 -109.7 -37.3 -177.6 21.7 133.9 34.7 79 -3.1 0 0.0 0 0.0 0 0.0 9 31
84 84 ASP D H H < 5555< >5555< >5555< 5-turns
3-turns >33X>3<< >>3<< >33< >33< 3-turns
bridge-2 BBBB CCC bridge-2
bridge-1 aaaaa aaaaa BBBB CC*C bridge-1
sheets AAAAA AAAAA AAAA AAAA sheets
4-turns >>>>XXXXXXX>44<< >>>><<<< >>>>XXXXXX<<<< 4-turns
summary eEEEEEetTTthHHHHHHHHHHHHHHHHhS EEEEEhHHHHht hHHHHHHht S S EEEEeTEEEEShHHHHHHHHHHHHh summary
sequence MQTVIFGRSGCPYCVRAKDLAEKLSNERDDFQYQYVDIRAEGITKEDLQQKAGKPVETVPQIFVDQQHIGGYTDFAAWVKENLDA sequence
10 20 30 40 50 60 70 80