Secondary structure calculation program - copyright by David Keith Smith, 1989
1k3gA.pdb
1K3G ELECTRON TRANSPORT MOL_ID: 1; MOL_ID: 1;
Sequence length - 71
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 22 VAL V 0 0 999.9 156.3 153.8 999.9 999.9 999.9 0 0.0 3 -0.9 0 0.0 0 0.0 7 23
2 A 23 ASP D h > T + 0 0 -96.6 89.3 -166.4 173.0 999.9 148.9 0 0.0 6 -2.3 0 0.0 0 0.0 7 23
3 A 24 ALA A H H > T + 0 0 -68.3 -52.5 175.8 45.1 69.5 17.2 1 -0.9 7 -2.7 0 0.0 0 0.0 10 37
4 A 25 GLU E H H > TS+ 0 0 -55.7 -48.1 179.7 53.7 111.1 23.7 0 0.0 8 -3.4 0 0.0 0 0.0 8 34
5 A 26 ALA A H H 4 TS+ 0 0 -56.9 -46.1 176.5 47.8 110.4 22.5 0 0.0 0 0.0 0 0.0 0 0.0 7 28
6 A 27 VAL V H H < > TS+ 0 0 -55.9 -56.8 -179.6 45.2 114.5 13.2 2 -2.3 9 -2.3 0 0.0 0 0.0 12 36
7 A 28 VAL V H H < >>TS+ 0 0 -51.9 -49.1 176.5 60.7 106.7 21.6 3 -2.7 10 -2.1 0 0.0 12 -2.1 10 50
8 A 29 GLN Q T h < 35TS+ 0 0 -57.3 -8.0 172.5 28.0 119.4 62.5 4 -3.4 0 0.0 0 0.0 0 0.0 10 33
9 A 30 GLN Q T T <5TS+ 0 0 -137.4 17.6 -177.8 28.6 134.1 82.2 6 -2.3 0 0.0 0 0.0 0 0.0 8 25
10 A 31 LYS K T T <5TS+ 0 0 -139.0 -59.4 -173.3 30.2 123.5 59.6 7 -2.1 0 0.0 0 0.0 0 0.0 10 43
11 A 32 CYS C T h > >5TS+ 0 0 -79.5 -47.7 -179.3 57.4 115.2 18.5 0 0.0 15 -3.0 0 0.0 14 -2.6 11 52
12 A 33 ILE I H H > 3 T - 0 0 88.0 148.3 173.2 -82.3 26.5 74.9 12 -2.2 19 -2.2 0 0.0 0 0.0 12 26
17 A 38 GLY G T T 3 TS+ 0 0 -41.8 -37.0 -172.2 48.6 135.5 36.6 0 0.0 0 0.0 0 0.0 0 0.0 8 25
18 A 39 ASP D T T 3 TS- 0 0 -89.9 -12.4 178.5 -129.3 105.3 58.9 0 0.0 0 0.0 0 0.0 0 0.0 8 29
19 A 40 LEU L S t < TS+ 0 0 71.2 11.6 -175.1 121.8 76.5 54.6 16 -2.2 28 -2.1 0 0.0 27 -0.9 12 37
20 A 41 THR T S S S- 0 0 -87.2 0.1 -179.9 -92.3 85.9 69.8 0 0.0 0 0.0 0 0.0 0 0.0 11 25
21 A 42 GLY G + 0 0 87.7 126.2 178.8 163.6 56.9 59.6 15 -2.5 0 0.0 0 0.0 0 0.0 12 24
22 A 43 ALA A S S S+ 0 0 -131.3 -77.9 173.2 1.1 86.8 66.3 14 -0.9 0 0.0 24 -0.5 0 0.0 10 21
23 A 44 SER S S S S+ 0 0 -92.6 4.3 -168.6 31.8 141.3 75.9 14 -2.8 0 0.0 0 0.0 0 0.0 7 23
24 A 45 ALA A S S S- 0 0 -157.8 166.6 -173.6 -70.0 102.0 157.2 0 0.0 22 -0.5 0 0.0 0 0.0 7 30
25 A 46 PRO P - 0 0 -73.9 153.9 -174.2 -91.4 60.6 108.7 0 0.0 0 0.0 0 0.0 0 0.0 8 31
26 A 47 ALA A + 0 0 -72.0 125.7 176.0 179.1 37.1 117.9 0 0.0 0 0.0 0 0.0 0 0.0 11 35
27 A 48 ILE I t > T + 0 0 -104.4 1.6 170.3 109.7 53.0 68.8 19 -0.9 30 -2.8 0 0.0 0 0.0 10 47
28 A 49 ASP D T T 3 TS+ 0 0 -36.8 -44.9 178.3 27.7 95.2 31.9 19 -2.1 0 0.0 0 0.0 0 0.0 11 39
29 A 50 LYS K T h > > TS+ 0 0 -113.2 31.9 178.4 118.2 85.0 96.6 0 0.0 33 -2.1 0 0.0 32 -0.6 10 32
30 A 51 ALA A H H > < TS+ 0 0 -62.9 -44.3 -179.8 61.1 71.3 17.8 27 -2.8 34 -3.2 0 0.0 0 0.0 14 37
31 A 52 GLY G H H 4 3 TS+ 0 0 -54.2 -26.6 176.0 43.3 109.1 44.4 70 -1.1 0 0.0 67 -0.6 0 0.0 17 35
32 A 53 ALA A H H 4 < TS+ 0 0 -83.6 -45.1 178.8 45.6 116.8 29.8 29 -0.6 0 0.0 0 0.0 0 0.0 9 23
33 A 54 ASN N H H < TS+ 0 0 -58.3 -51.8 -166.7 13.7 127.3 22.9 29 -2.1 0 0.0 0 0.0 0 0.0 6 25
34 A 55 TYR Y S h < TS- 0 0 -134.1 150.0 -179.6 -109.9 81.2 156.7 30 -3.2 0 0.0 0 0.0 0 0.0 10 28
35 A 56 SER S h > > T - 0 0 -77.7 164.4 173.6 -102.2 38.0 110.6 0 0.0 39 -2.9 0 0.0 38 -0.6 10 29
36 A 57 GLU E H H > 3 TS+ 0 0 -49.4 -42.8 178.1 60.0 124.5 27.4 0 0.0 40 -3.3 0 0.0 0 0.0 11 33
37 A 58 GLU E H H > 3 TS+ 0 0 -53.0 -44.9 -177.8 37.8 112.0 24.8 0 0.0 41 -1.8 0 0.0 0 0.0 8 27
38 A 59 GLU E H H > < TS+ 0 0 -75.1 -48.0 -175.8 47.0 118.4 22.7 35 -0.6 42 -3.0 0 0.0 0 0.0 8 31
39 A 60 ILE I H H X TS+ 0 0 -62.8 -46.3 176.3 50.6 112.6 20.6 35 -2.9 43 -3.0 0 0.0 0 0.0 12 48
40 A 61 LEU L H H X TS+ 0 0 -53.5 -51.7 176.2 49.8 110.5 19.1 36 -3.3 44 -3.0 0 0.0 0 0.0 13 44
41 A 62 ASP D H H X TS+ 0 0 -53.1 -51.6 177.7 49.5 111.0 17.3 37 -1.8 45 -2.7 0 0.0 0 0.0 9 35
42 A 63 ILE I H H X TS+ 0 0 -56.0 -45.2 179.7 47.0 112.5 25.2 38 -3.0 46 -0.9 0 0.0 0 0.0 10 43
43 A 64 ILE I H H < TS+ 0 0 -62.0 -45.4 -178.5 41.0 119.4 17.0 39 -3.0 53 -2.4 0 0.0 54 -1.0 13 49
44 A 65 LEU L H H < TS+ 0 0 -69.8 -29.0 -166.7 26.9 130.4 39.9 40 -3.0 0 0.0 0 0.0 0 0.0 12 34
45 A 66 ASN N H H < TS- 0 0 -128.9 19.5 -171.0 -144.3 98.8 85.5 41 -2.7 0 0.0 0 0.0 0 0.0 9 25
46 A 67 GLY G h < T - 0 0 34.9 -146.5 -176.8 -120.3 12.7 89.2 42 -0.9 0 0.0 0 0.0 0 0.0 13 30
47 A 68 GLN Q B B A > T - 50 0 177.4 135.6 -174.0 -39.9 54.6 139.1 50 -2.3 50 -2.6 0 0.0 0 0.0 8 27
48 A 69 GLY G T T 3 TS+ 0 0 32.0 -110.7 -178.7 1.2 135.5 93.4 0 0.0 0 0.0 0 0.0 0 0.0 5 19
49 A 70 GLY G T T 3 TS+ 0 0 -71.0 -24.6 -179.0 97.3 114.9 42.8 0 0.0 0 0.0 0 0.0 0 0.0 5 22
50 A 71 MET M B B A < TS- 47 0 -69.4 118.3 177.6 -132.3 76.3 125.4 47 -2.6 47 -2.3 0 0.0 0 0.0 6 30
51 A 72 PRO P - 0 0 -75.7 127.9 -177.1 -113.3 28.4 123.4 0 0.0 0 0.0 0 0.0 0 0.0 9 26
52 A 73 GLY G S S S+ 0 0 -66.5 140.3 176.3 27.7 92.2 107.1 0 0.0 0 0.0 0 0.0 0 0.0 10 26
53 A 74 GLY G + 0 0 79.5 39.2 175.1 152.9 62.4 30.9 43 -2.4 0 0.0 0 0.0 0 0.0 9 30
54 A 75 ILE I S S S+ 0 0 -60.2 -48.9 162.8 26.0 81.5 21.6 43 -1.0 0 0.0 0 0.0 0 0.0 9 38
55 A 76 ALA A S S S- 0 0 -102.7 149.3 172.6 -174.0 83.0 149.6 0 0.0 0 0.0 0 0.0 0 0.0 10 40
56 A 77 LYS K t > T + 0 0 -141.4 160.0 -174.2 19.9 45.2 164.7 0 0.0 59 -0.6 0 0.0 0 0.0 8 30
57 A 78 GLY G T h > > TS- 0 0 74.8 -165.2 -178.1 -26.2 124.7 108.5 0 0.0 60 -1.5 0 0.0 61 -1.0 6 25
58 A 79 ALA A H H > 3 TS+ 0 0 -54.3 -24.5 169.8 77.5 129.8 43.9 0 0.0 62 -3.2 0 0.0 0 0.0 7 28
59 A 80 GLU E H H > < TS+ 0 0 -41.9 -60.1 -174.4 43.9 95.5 18.5 56 -0.6 63 -2.8 0 0.0 0 0.0 12 34
60 A 81 ALA A H H > < TS+ 0 0 -61.6 -45.7 174.8 50.9 114.0 24.0 57 -1.5 64 -3.1 0 0.0 0 0.0 12 41
61 A 82 GLU E H H X TS+ 0 0 -51.7 -60.7 -179.2 46.5 111.4 16.7 57 -1.0 65 -3.1 0 0.0 0 0.0 10 40
62 A 83 ALA A H H X TS+ 0 0 -52.8 -48.9 176.7 48.8 114.2 23.1 58 -3.2 66 -3.0 0 0.0 0 0.0 11 39
63 A 84 VAL V H H X TS+ 0 0 -53.7 -59.7 179.9 44.5 114.5 15.3 59 -2.8 67 -3.1 0 0.0 0 0.0 14 49
64 A 85 ALA A H H X TS+ 0 0 -50.3 -51.5 -175.5 44.5 117.4 24.8 60 -3.1 68 -2.3 0 0.0 0 0.0 14 51
65 A 86 ALA A H H X TS+ 0 0 -66.2 -45.4 173.6 50.4 112.8 22.9 61 -3.1 69 -1.7 0 0.0 0 0.0 11 41
66 A 87 TRP W H H X TS+ 0 0 -55.2 -47.8 173.0 48.8 112.6 18.8 62 -3.0 70 -1.7 0 0.0 0 0.0 10 39
67 A 88 LEU L H H < TS+ 0 0 -60.0 -37.8 175.4 63.8 100.6 28.8 63 -3.1 31 -0.6 0 0.0 0 0.0 13 47
68 A 89 ALA A H H < TS+ 0 0 -53.0 -40.9 170.6 43.6 107.9 25.2 64 -2.3 0 0.0 0 0.0 0 0.0 13 33
69 A 90 GLU E H H < TS+ 0 0 -67.5 -38.1 -179.8 83.6 98.9 31.7 65 -1.7 71 -0.8 0 0.0 0 0.0 7 28
70 A 91 LYS K h < T 0 0 -76.4 108.9 -176.4 999.9 999.9 127.3 66 -1.7 31 -1.1 0 0.0 0 0.0 10 31
71 A 92 LYS K 0 0 -126.4 999.9 999.9 999.9 999.9 58.9 69 -0.8 0 0.0 0 0.0 0 0.0 9 23
1k3gA.pdb
1K3G ELECTRON TRANSPORT MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand HHHHHTTTTHHHH TTSS SSS TTHHHHS HHHHHHHHHH BTTB S SS THHHHHHHHHHHH Kabs/Sand
chirality +++++++++++++--+-+-+++--++++++++--+++++++++---++--+++-+-++++++++++++ chirality
bends SSSSSSSSSSSS SSSS SSS SSSSSSS SSSSSSSSSS SSS S SS SSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >>3<<>33< >33< >3><3< >33< >33< >>3<< 3-turns
bridge-2 bridge-2
bridge-1 A A bridge-1
sheets sheets
4-turns >>>4<<< >>44<< >>44<<>>>>XXXX<<<< >>>>XXXXXX<<<< 4-turns
summary hHHHHHhTThHHHHhTTtS SSS tThHHHHhhHHHHHHHHHHhBTTB S SSthHHHHHHHHHHHHh summary
sequence VDAEAVVQQKCISCHGGDLTGASAPAIDKAGANYSEEEILDIILNGQGGMPGGIAKGAEAEAVAAWLAEKK sequence
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