Secondary structure calculation program - copyright by David Keith Smith, 1989
1awpA.pdb
1AWP ELECTRON TRANSPORT MOL_ID: 1; MOL_ID: 1;
Sequence length - 86
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 ASP D 0 0 999.9 -119.8 -179.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 11
2 A 2 PRO P + 0 0 -57.9 -89.2 -178.0 13.6 999.9 18.9 0 0.0 0 0.0 0 0.0 0 0.0 3 7
3 A 3 ALA A S S S+ 0 0 -78.5 29.1 180.0 138.5 90.6 87.9 0 0.0 0 0.0 0 0.0 0 0.0 4 10
4 A 4 VAL V - 0 0 -80.9 128.3 178.5 -147.2 43.3 129.3 0 0.0 0 0.0 0 0.0 0 0.0 7 18
5 A 5 THR T e - 0 0 -95.5 130.9 -178.8 -157.7 14.4 144.4 0 0.0 78 -3.2 0 0.0 0 0.0 7 24
6 A 6 TYR Y E E Aa - 78 0 -114.9 142.6 179.3 -173.6 9.9 152.5 0 0.0 0 0.0 0 0.0 0 0.0 8 30
7 A 7 TYR Y E E Aa - 79 0 -129.3 150.1 176.8 -127.6 22.3 159.8 78 -2.4 80 -2.8 0 0.0 0 0.0 11 35
8 A 8 ARG R h > > T - 0 0 -90.6 154.8 180.0 -118.3 28.2 130.9 0 0.0 12 -1.6 0 0.0 11 -1.2 9 32
9 A 9 LEU L H H > 3 TS+ 0 0 -61.9 -31.1 -179.8 62.4 115.4 32.5 0 0.0 13 -2.7 0 0.0 0 0.0 10 39
10 A 10 GLU E H H 4 3 TS+ 0 0 -65.8 -24.0 178.2 48.3 103.5 41.3 0 0.0 0 0.0 0 0.0 0 0.0 6 28
11 A 11 GLU E H H 4 X TS+ 0 0 -80.3 -39.6 -179.5 49.9 111.5 30.2 8 -1.2 14 -0.9 0 0.0 0 0.0 8 35
12 A 12 VAL V H H < > TS+ 0 0 -64.8 -40.7 -179.1 61.6 102.2 27.3 8 -1.6 15 -1.8 0 0.0 0 0.0 15 45
13 A 13 ALA A T h < 3 TS+ 0 0 -62.2 -16.5 -179.6 65.0 93.7 49.5 9 -2.7 0 0.0 0 0.0 0 0.0 11 36
14 A 14 LYS K T T < TS+ 0 0 -80.3 -19.9 -180.0 71.1 88.1 46.7 11 -0.9 16 -1.1 0 0.0 0 0.0 7 28
15 A 15 ARG R e < T + 0 0 -96.1 69.7 -178.1 122.2 61.6 125.1 12 -1.8 22 -1.9 0 0.0 0 0.0 12 34
16 A 16 ASN N E E AB + 21 0 -120.3 22.1 178.0 77.2 49.0 82.2 14 -1.1 0 0.0 0 0.0 0 0.0 13 34
17 A 17 THR T E E AB > TS- 20 0 -123.5 169.8 -179.7 -102.3 90.3 141.7 20 -0.9 20 -0.6 0 0.0 0 0.0 8 30
18 A 18 ALA A T T 3 TS+ 0 0 -67.8 -7.7 179.2 72.7 114.4 56.4 0 0.0 0 0.0 0 0.0 0 0.0 7 32
19 A 19 GLU E T T 3 TS- 0 0 -70.7 -50.4 178.7 -1.6 122.1 19.0 0 0.0 0 0.0 0 0.0 0 0.0 6 25
20 A 20 GLU E E E AB < TS- 17 0 -144.9 108.1 -177.8 -167.9 78.7 152.6 17 -0.6 17 -0.9 0 0.0 22 -0.6 9 33
21 A 21 THR T E E AB + 16 0 -110.0 117.9 179.0 173.9 9.0 153.2 0 0.0 32 -1.6 0 0.0 33 -0.6 14 45
22 A 22 TRP W E E AC - 31 0 -115.9 153.2 -178.7 -176.2 4.6 148.3 15 -1.9 51 -3.5 20 -0.6 0 0.0 16 52
23 A 23 MET M E E AC - 30 0 -149.7 143.9 179.0 -132.7 20.0 172.6 30 -1.8 30 -2.3 0 0.0 0 0.0 15 58
24 A 24 VAL V E E ACa + 29 53 -103.9 132.3 178.9 173.0 25.1 151.1 52 -2.6 54 -3.0 0 0.0 0 0.0 15 53
25 A 25 ILE I E E AC > TS- 28 0 -139.8 118.6 -179.5 -17.2 71.7 165.1 28 -2.2 28 -1.5 0 0.0 0 0.0 11 49
26 A 26 HIS H T T 3 TS- 0 0 52.7 44.9 177.9 -51.7 127.4 27.3 0 0.0 0 0.0 0 0.0 0 0.0 6 39
27 A 27 GLY G T e 3 TS+ 0 0 74.4 7.3 179.5 108.6 115.7 57.5 0 0.0 79 -2.5 0 0.0 0 0.0 9 42
28 A 28 ARG R E E ACD< T - 25 78 -118.5 148.7 -178.6 -127.5 64.1 153.4 25 -1.5 25 -2.2 0 0.0 0 0.0 11 48
29 A 29 VAL V E E ACD - 24 77 -98.1 136.0 -179.8 -170.9 23.2 141.9 77 -3.2 76 -2.5 0 0.0 77 -1.0 15 50
30 A 30 TYR Y E E ACD - 23 75 -129.4 132.5 177.9 -146.8 20.2 171.2 23 -2.3 23 -1.8 0 0.0 32 -1.0 13 54
31 A 31 ASP D E E AC + 22 0 -96.3 98.6 -178.4 168.0 26.5 146.3 74 -2.6 0 0.0 0 0.0 0 0.0 12 50
32 A 32 ILE I e > > T + 0 0 -99.8 21.5 -179.4 119.5 35.0 83.9 21 -1.6 36 -1.2 30 -1.0 35 -0.9 10 51
33 A 33 THR T T T 4 3 TS+ 0 0 -53.5 -43.9 -179.4 41.0 80.8 28.3 21 -0.6 0 0.0 0 0.0 0 0.0 10 39
34 A 34 ARG R T T 4 3 TS+ 0 0 -82.2 -11.1 -179.3 59.0 110.6 53.7 0 0.0 0 0.0 0 0.0 0 0.0 7 32
35 A 35 PHE F T T > X TS+ 0 0 -90.2 -17.9 -178.3 94.5 76.3 48.0 32 -0.9 38 -2.2 0 0.0 39 -1.6 7 35
36 A 36 LEU L T T < 3 TS+ 0 0 -41.7 -45.7 -178.3 40.8 90.4 35.1 32 -1.2 0 0.0 0 0.0 0 0.0 10 35
37 A 37 SER S T T 4 3 TS+ 0 0 -86.1 -5.8 -179.6 54.0 113.1 58.4 0 0.0 0 0.0 0 0.0 0 0.0 7 21
38 A 38 GLU E T T 4 < TS+ 0 0 -100.1 -17.4 -178.6 116.2 76.1 51.6 35 -2.2 0 0.0 0 0.0 0 0.0 7 24
39 A 39 HIS H t < > T - 0 0 -59.4 115.2 179.8 -148.3 58.8 110.4 35 -1.6 42 -2.5 0 0.0 0 0.0 8 34
40 A 40 PRO P T T 3 TS+ 0 0 -54.8 -27.1 -179.5 56.6 97.9 40.0 0 0.0 0 0.0 0 0.0 0 0.0 4 24
41 A 41 GLY G T T 3 TS- 0 0 -88.1 4.3 179.8 -102.3 119.3 66.7 0 0.0 0 0.0 0 0.0 0 0.0 5 24
42 A 42 GLY G t < T - 0 0 97.0 162.7 -179.8 -96.1 21.1 95.1 39 -2.5 0 0.0 0 0.0 0 0.0 10 24
43 A 43 GLU E S h > TS+ 0 0 -89.4 -23.3 -178.9 69.4 110.5 45.0 0 0.0 47 -2.3 0 0.0 0 0.0 9 29
44 A 44 GLU E H H > TS+ 0 0 -63.0 -45.5 180.0 52.1 95.1 24.8 0 0.0 48 -2.2 0 0.0 0 0.0 6 29
45 A 45 LEU L H H > TS+ 0 0 -59.0 -36.9 -180.0 48.7 112.6 27.8 0 0.0 49 -0.5 0 0.0 0 0.0 8 35
46 A 46 LEU L H H 4 > TS+ 0 0 -69.8 -45.9 -179.9 47.0 110.8 24.2 0 0.0 49 -0.9 0 0.0 0 0.0 9 46
47 A 47 LEU L H H < > TS+ 0 0 -67.2 -29.7 -179.8 64.3 103.6 33.5 43 -2.3 50 -1.0 0 0.0 0 0.0 11 39
48 A 48 GLU E H H < 3 TS+ 0 0 -65.2 -22.5 179.8 32.1 114.4 40.4 44 -2.2 0 0.0 0 0.0 0 0.0 6 33
49 A 49 GLN Q T h < X TS+ 0 0 -117.5 12.0 179.9 139.3 87.7 75.7 46 -0.9 52 -1.7 45 -0.5 0 0.0 11 39
50 A 50 ALA A T T < TS+ 0 0 -58.5 138.9 179.1 19.8 70.7 106.1 47 -1.0 0 0.0 0 0.0 0 0.0 13 44
51 A 51 GLY G T T 3 TS+ 0 0 80.9 3.6 -178.9 88.5 112.9 60.7 22 -3.5 0 0.0 0 0.0 0 0.0 13 45
52 A 52 ALA A S t < TS- 0 0 -127.8 176.1 178.5 -85.3 89.5 136.3 49 -1.7 24 -2.6 0 0.0 54 -0.7 11 44
53 A 53 ASP D B B a + 24 0 -83.2 114.9 -178.6 177.2 40.0 138.1 0 0.0 0 0.0 0 0.0 0 0.0 10 45
54 A 54 ALA A h > T + 0 0 -107.3 22.7 -178.6 117.7 40.5 83.9 24 -3.0 58 -2.4 52 -0.7 0 0.0 10 42
55 A 55 THR T H H > TS+ 0 0 -54.4 -53.3 -178.7 50.3 73.4 21.0 0 0.0 59 -2.8 0 0.0 0 0.0 9 34
56 A 56 GLU E H H > TS+ 0 0 -53.2 -51.0 179.8 43.8 114.0 23.9 0 0.0 60 -2.5 0 0.0 0 0.0 6 23
57 A 57 SER S H H > TS+ 0 0 -62.3 -44.9 -179.4 51.3 113.4 24.1 0 0.0 61 -1.7 0 0.0 0 0.0 7 28
58 A 58 PHE F H H < >TS+ 0 0 -58.1 -49.6 -178.6 39.3 117.0 18.6 54 -2.4 63 -0.8 0 0.0 0 0.0 10 40
59 A 59 GLU E H H < >5TS+ 0 0 -72.3 -32.0 -179.4 60.6 109.7 34.9 55 -2.8 62 -0.7 0 0.0 0 0.0 8 26
60 A 60 ASP D H H < 35TS+ 0 0 -67.2 -31.6 179.5 52.9 101.0 33.3 56 -2.5 0 0.0 0 0.0 0 0.0 7 18
61 A 61 LEU L T h < 35TS- 0 0 -76.9 -14.4 -178.7 -122.5 112.6 48.4 57 -1.7 0 0.0 0 0.0 0 0.0 6 21
62 A 62 GLY G T T <5T - 0 0 73.3 66.1 178.5 -152.9 29.2 6.0 59 -0.7 0 0.0 0 0.0 0 0.0 6 18
63 A 63 HIS H t > T - 0 0 -77.4 166.5 179.3 -105.3 24.0 102.1 0 0.0 68 -2.0 0 0.0 67 -0.5 6 18
65 A 65 PRO P H H > 3 TS+ 0 0 -60.7 -27.3 179.4 56.1 124.4 36.7 0 0.0 69 -1.5 0 0.0 0 0.0 6 14
66 A 66 ASP D H H > 3 TS+ 0 0 -73.6 -31.4 178.3 52.1 103.9 35.7 0 0.0 70 -1.5 0 0.0 0 0.0 6 17
67 A 67 ALA A H H > < TS+ 0 0 -70.0 -40.8 179.2 51.7 108.2 25.7 64 -0.5 71 -0.9 0 0.0 0 0.0 8 29
68 A 68 ARG R H H X > TS+ 0 0 -62.8 -37.6 179.8 53.6 107.0 29.8 64 -2.0 72 -0.6 0 0.0 71 -0.5 9 30
69 A 69 GLU E H H < > TS+ 0 0 -65.2 -38.5 179.9 60.1 100.5 28.3 65 -1.5 72 -1.1 0 0.0 0 0.0 7 22
70 A 70 MET M H H < > TS+ 0 0 -60.1 -28.5 -179.8 70.7 91.2 38.9 66 -1.5 73 -1.3 0 0.0 0 0.0 8 28
71 A 71 LEU L H H X X TS+ 0 0 -57.0 -37.9 -178.7 74.2 81.3 30.4 67 -0.9 74 -2.6 68 -0.5 75 -0.8 9 39
72 A 72 LYS K T h < < TS+ 0 0 -49.6 -31.0 -179.3 56.2 90.1 40.6 69 -1.1 0 0.0 68 -0.6 0 0.0 7 27
73 A 73 GLN Q T T 4 < TS+ 0 0 -82.5 -5.4 -179.2 46.8 108.4 54.3 70 -1.3 0 0.0 0 0.0 0 0.0 5 25
74 A 74 TYR Y T e 4 < TS+ 0 0 -111.0 -3.2 180.0 123.1 79.3 62.5 71 -2.6 31 -2.6 0 0.0 0 0.0 9 34
75 A 75 TYR Y E E > T - 0 0 -54.1 133.5 -179.9 -123.0 30.0 107.0 7 -2.8 83 -2.5 0 0.0 84 -0.5 10 29
81 A 81 PRO P G G 4 > TS+ 0 0 -47.1 -40.9 -179.1 61.1 109.9 33.4 0 0.0 84 -1.4 0 0.0 0 0.0 5 24
82 A 82 ASN N G G 4 3 TS+ 0 0 -65.1 -15.7 -179.6 52.7 101.8 50.4 0 0.0 0 0.0 0 0.0 0 0.0 5 16
83 A 83 ASP D G G 4 < TS+ 0 0 -97.7 -6.3 179.6 101.8 85.3 59.3 80 -2.5 0 0.0 0 0.0 0 0.0 8 26
84 A 84 LEU L S g < < TS- 0 0 -82.1 126.2 -179.8 -132.8 70.9 132.5 81 -1.4 0 0.0 80 -0.5 0 0.0 8 26
85 A 85 LYS K 0 0 -72.0 165.0 -179.9 999.9 999.9 103.0 0 0.0 0 0.0 0 0.0 0 0.0 4 20
86 A 86 PRO P 0 0 -50.4 999.9 999.9 999.9 999.9 14.5 0 0.0 0 0.0 0 0.0 0 0.0 2 9
1awpA.pdb
1AWP ELECTRON TRANSPORT MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S EE HHHHTT EETTEEEEEETTEEEE TTTTTT TT SHHHHHTTTSB HHHHHHTT HHHHHHHTTTEEEEE GGGS Kabs/Sand
chirality ++-----++++++++-+--+--+--+---++++++++-+--+++++++++-++++++++----+++++++++++-----+++- chirality
bends S SSSSSS SSSS SSS SSSSSS SS SSSSSSSSSS SSSSSSS SSSSSSSSSS SSSS bends
turns TTTTTTTT TTTT TTTT TTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTT TTTTT turns
5-turns >5555< 5-turns
3-turns >33X>3<< >33< >33< >33X33<>33< >>3X<3< >33< >33<>>>X<<< >>3<< 3-turns
bridge-2 a DDD D*DD bridge-2
bridge-1 aa BB BBCCCC CCCC a aa bridge-1
sheets AA AA AAAAAA AAAA AAAAA sheets
4-turns >>44<< >44><44< >>>4<<< >>>><<<< >>>>X<444< 4-turns
summary S eEEhHHHHhTeEETTEEEEEETeEEEEeTTTTTTtTTthHHHHHhTTtBhHHHHHHhTthHHHHHHHhTeEEEEEeGGGg summary
sequence DPAVTYYRLEEVAKRNTAEETWMVIHGRVYDITRFLSEHPGGEELLLEQAGADATESFEDLGHSPDAREMLKQYYIGDVHPNDLKP sequence
10 20 30 40 50 60 70 80