Secondary structure calculation program - copyright by David Keith Smith, 1989
1qfrA.pdb
1QFR TRANSPORT PROTEIN MOL_ID: 1; MOL_ID: 1;
Sequence length - 89
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 MET M 0 0 999.9 102.0 -179.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 24
2 A 2 GLU E E E AA - 65 0 -142.0 135.3 -180.0 -154.0 999.9 176.7 65 -3.2 65 -2.9 0 0.0 0 0.0 7 31
3 A 3 LYS K E E AA - 64 0 -108.0 152.9 -180.0 -158.6 2.7 140.9 0 0.0 0 0.0 0 0.0 0 0.0 9 41
4 A 4 LYS K E E AA - 63 0 -136.2 112.1 180.0 -154.7 8.8 161.0 63 -4.0 63 -3.7 0 0.0 0 0.0 10 48
5 A 5 GLU E E E AA + 62 0 -81.6 161.7 179.9 160.2 21.8 112.8 0 0.0 0 0.0 0 0.0 0 0.0 9 47
6 A 6 PHE F E E AA - 61 0 -163.8 -177.3 -179.9 -121.4 29.6 158.6 61 -3.9 61 -2.4 0 0.0 0 0.0 13 52
7 A 7 HIS H E E AA - 60 0 -144.5 139.1 -180.0 -107.0 30.8 176.3 0 0.0 88 -1.6 0 0.0 0 0.0 12 48
8 A 8 ILE I B e A + 87 0 -67.2 123.7 -180.0 168.9 36.7 119.7 59 -5.3 0 0.0 0 0.0 0 0.0 18 49
9 A 9 VAL V + 0 0 -117.0 4.9 180.0 78.2 65.3 74.8 86 -1.2 0 0.0 0 0.0 0 0.0 13 37
10 A 10 ALA A S S S- 0 0 -86.0 -19.5 180.0 -160.7 74.1 48.7 86 -1.1 0 0.0 0 0.0 0 0.0 13 36
11 A 11 GLU E + 0 0 45.5 17.8 180.0 115.4 59.6 46.7 56 -1.0 0 0.0 0 0.0 0 0.0 11 28
12 A 12 THR T S S S- 0 0 -77.3 -61.0 -180.0 -102.6 89.2 13.9 0 0.0 0 0.0 0 0.0 0 0.0 8 30
13 A 13 GLY G - 0 0 141.8 23.0 180.0 -98.6 42.8 64.1 0 0.0 0 0.0 0 0.0 0 0.0 11 36
14 A 14 ILE I + 0 0 33.5 73.7 -180.0 176.1 64.2 28.1 0 0.0 0 0.0 0 0.0 0 0.0 15 54
15 A 15 HIS H h > >T - 0 0 -98.1 177.3 180.0 -76.4 52.8 113.6 0 0.0 19 -6.2 0 0.0 20 -0.7 9 38
16 A 16 ALA A H H > 5TS+ 0 0 -41.0 -35.1 -180.0 52.5 135.2 35.9 0 0.0 20 -1.1 0 0.0 0 0.0 7 31
17 A 17 ARG R H H > 5TS+ 0 0 -65.0 -73.7 180.0 12.3 129.8 0.8 0 0.0 21 -1.8 0 0.0 0 0.0 7 32
18 A 18 PRO P H H > 5TS+ 0 0 -75.0 -30.5 -180.0 63.3 126.3 37.3 0 0.0 22 -1.7 0 0.0 0 0.0 11 49
19 A 19 ALA A H H X 5TS+ 0 0 -57.2 -53.9 180.0 32.2 113.7 17.4 15 -6.2 23 -1.8 0 0.0 0 0.0 12 58
20 A 20 THR T H H X XTS+ 0 0 -71.7 -36.2 -180.0 75.4 105.6 31.8 16 -1.1 24 -8.2 15 -0.7 25 -0.6 13 46
21 A 21 LEU L H H X 5TS+ 0 0 -40.0 -52.4 180.0 31.4 108.8 27.5 17 -1.8 25 -1.3 0 0.0 0 0.0 11 48
22 A 22 LEU L H H X 5TS+ 0 0 -72.2 -53.3 -180.0 44.6 125.0 17.2 18 -1.7 26 -3.6 0 0.0 0 0.0 13 66
23 A 23 VAL V H H X 5TS+ 0 0 -56.5 -45.1 -180.0 53.3 112.6 24.5 19 -1.8 27 -6.3 0 0.0 0 0.0 15 58
24 A 24 GLN Q H H < 5TS+ 0 0 -58.0 -38.0 -180.0 36.1 118.3 30.4 20 -8.2 0 0.0 0 0.0 0 0.0 9 43
25 A 25 THR T H H < TS+ 0 0 -85.0 -37.5 180.0 55.1 111.1 33.6 22 -3.6 29 -0.8 0 0.0 28 -0.6 16 60
27 A 27 SER S T h < 3 TS+ 0 0 -90.5 45.5 -180.0 67.4 98.3 104.7 23 -6.3 0 0.0 0 0.0 0 0.0 12 46
28 A 28 LYS K T T 3 TS+ 0 0 -148.6 20.6 180.0 100.0 77.2 85.6 26 -0.6 0 0.0 0 0.0 0 0.0 8 37
29 A 29 PHE F S t < TS- 0 0 -117.2 142.6 -180.0 -135.4 70.5 155.8 26 -0.8 0 0.0 0 0.0 0 0.0 12 38
30 A 30 ASN N S S S+ 0 0 -70.9 1.3 -180.0 76.6 91.0 63.4 0 0.0 0 0.0 0 0.0 0 0.0 9 29
31 A 31 SER S S S S- 0 0 -105.5 176.5 -179.9 -90.8 100.3 119.8 0 0.0 33 -1.1 0 0.0 0 0.0 11 35
32 A 32 ASP D E E AB + 66 0 -93.3 97.1 180.0 161.8 56.3 140.8 66 -7.8 66 -0.9 0 0.0 0 0.0 10 40
33 A 33 ILE I E E AB + 65 0 -121.7 127.0 180.0 153.0 4.1 167.7 31 -1.1 0 0.0 0 0.0 0 0.0 16 52
34 A 34 ASN N E E AB - 64 0 -140.6 177.2 180.0 -111.7 36.9 145.9 64 -1.3 64 -2.8 0 0.0 0 0.0 15 61
35 A 35 LEU L E E ABC - 63 42 -119.1 143.1 180.0 -160.5 18.8 157.7 42 -2.5 42 -3.5 0 0.0 0 0.0 14 66
36 A 36 GLU E E E ABC - 62 41 -127.8 116.3 -180.0 -178.5 9.2 166.0 62 -6.3 62 -5.4 0 0.0 0 0.0 14 51
37 A 37 TYR Y E E ABC> TS- 61 40 -118.7 124.5 180.0 -8.8 75.8 164.5 40 -2.3 40 -1.6 0 0.0 0 0.0 13 47
38 A 38 LYS K T e 3 TS- 0 0 74.3 -5.5 -180.0 -49.9 137.4 67.5 60 -0.6 0 0.0 0 0.0 0 0.0 6 32
39 A 39 GLY G T T 3 TS+ 0 0 122.8 -2.8 180.0 122.3 111.5 72.9 0 0.0 41 -0.8 0 0.0 0 0.0 7 28
40 A 40 LYS K E E AC < T - 37 0 -95.5 111.2 -180.0 -168.7 41.5 146.2 37 -1.6 37 -2.3 0 0.0 42 -0.6 8 33
41 A 41 SER S E E AC + 36 0 -104.9 118.0 180.0 149.1 20.5 154.0 39 -0.8 0 0.0 0 0.0 0 0.0 12 42
42 A 42 VAL V E E AC - 35 0 -147.4 148.1 180.0 -73.8 63.7 173.0 35 -3.5 35 -2.5 40 -0.6 44 -0.8 11 40
43 A 43 ASN N t > T - 0 0 -42.8 87.6 180.0 -138.5 47.2 97.9 0 0.0 46 -5.5 0 0.0 0 0.0 12 48
44 A 44 LEU L T T 3 TS+ 0 0 -20.0 -40.8 180.0 64.6 107.9 43.5 42 -0.8 0 0.0 0 0.0 0 0.0 17 64
45 A 45 LYS K T T 3 TS+ 0 0 -70.1 6.0 180.0 106.1 75.7 67.2 0 0.0 47 -1.6 0 0.0 0 0.0 12 46
46 A 46 SER S h > < T + 0 0 -88.5 73.1 180.0 176.0 46.8 124.9 43 -5.5 50 -4.5 0 0.0 0 0.0 10 37
47 A 47 ILE I H H > TS+ 0 0 -40.0 -59.8 180.0 53.9 77.9 24.5 45 -1.6 51 -7.0 0 0.0 0 0.0 7 33
48 A 48 MET M H H > TS+ 0 0 -40.1 -67.0 -180.0 30.6 120.0 23.6 0 0.0 52 -2.0 0 0.0 0 0.0 6 25
49 A 49 GLY G H H > TS+ 0 0 -59.9 -53.0 -180.0 44.6 126.5 18.3 0 0.0 53 -1.3 0 0.0 0 0.0 8 29
50 A 50 VAL V H H X > TS+ 0 0 -56.6 -51.3 180.0 60.4 107.5 19.6 46 -4.5 53 -0.9 0 0.0 54 -0.5 12 43
51 A 51 MET M H H < 3 TS+ 0 0 -40.8 -57.7 -180.0 44.4 106.9 25.9 47 -7.0 0 0.0 0 0.0 0 0.0 8 32
52 A 52 SER S H H < 3 TS+ 0 0 -59.9 -27.9 180.0 30.9 129.7 38.2 48 -2.0 0 0.0 0 0.0 0 0.0 6 28
53 A 53 LEU L H H < < TS+ 0 0 -92.2 -89.0 -180.0 147.1 79.4 32.5 49 -1.3 0 0.0 50 -0.9 0 0.0 8 39
54 A 54 GLY G h < T - 0 0 58.9 145.9 180.0 -144.5 31.4 58.7 50 -0.5 0 0.0 0 0.0 0 0.0 11 49
55 A 55 VAL V + 0 0 -128.2 -171.7 -180.0 127.4 38.7 127.1 0 0.0 0 0.0 0 0.0 0 0.0 12 53
56 A 56 GLY G t > T + 0 0 162.0 -96.4 180.0 87.2 48.1 130.1 0 0.0 11 -1.0 0 0.0 59 -0.7 13 41
57 A 57 GLN Q T T 3 TS- 0 0 -39.1 87.2 -180.0 -58.0 130.2 94.5 0 0.0 0 0.0 0 0.0 0 0.0 10 26
58 A 58 GLY G T T 3 TS+ 0 0 40.0 15.9 -180.0 172.3 94.2 48.9 0 0.0 0 0.0 0 0.0 0 0.0 10 32
59 A 59 SER S e < T - 0 0 -55.8 134.0 180.0 -137.1 24.9 106.2 56 -0.7 8 -5.3 0 0.0 0 0.0 11 38
60 A 60 ASP D E E AA + 7 0 -97.2 147.2 -180.0 165.6 29.5 135.8 0 0.0 38 -0.6 0 0.0 0 0.0 11 42
61 A 61 VAL V E E AAB - 6 37 -147.2 179.2 -180.0 -121.9 27.7 149.1 6 -2.4 6 -3.9 0 0.0 0 0.0 14 56
62 A 62 THR T E E AAB - 5 36 -135.6 136.9 -180.0 -155.3 16.1 176.2 36 -5.4 36 -6.3 0 0.0 0 0.0 14 53
63 A 63 ILE I E E AAB - 4 35 -109.3 156.0 180.0 -157.3 6.8 139.6 4 -3.7 4 -4.0 0 0.0 0 0.0 15 66
64 A 64 THR T E E AAB - 3 34 -135.3 145.2 180.0 -174.5 8.0 169.6 34 -2.8 34 -1.3 0 0.0 0 0.0 15 53
65 A 65 VAL V E E AAB + 2 33 -143.5 122.8 -180.0 166.2 9.5 165.6 2 -2.9 2 -3.2 0 0.0 0 0.0 17 45
66 A 66 ASP D E E A B + 0 32 -140.8 129.9 -180.0 29.0 45.4 173.4 32 -0.9 32 -7.8 0 0.0 0 0.0 12 36
67 A 67 GLY G S S S- 0 0 128.3 -153.1 180.0 -38.5 106.0 157.4 0 0.0 0 0.0 0 0.0 0 0.0 9 26
68 A 68 ALA A S t > TS+ 0 0 -74.2 -61.2 180.0 45.0 137.3 12.1 0 0.0 71 -1.2 0 0.0 0 0.0 8 23
69 A 69 ASP D T h > 3 TS+ 0 0 -52.0 -31.1 -180.0 110.0 82.4 36.0 0 0.0 73 -3.2 0 0.0 0 0.0 12 29
70 A 70 GLU E H H > 3 TS+ 0 0 -9.6 -59.8 -179.9 36.5 86.4 49.7 0 0.0 74 -2.1 0 0.0 0 0.0 17 33
71 A 71 ALA A H H > < TS+ 0 0 -64.2 -68.0 -179.9 32.7 128.8 3.8 68 -1.2 75 -3.2 0 0.0 0 0.0 8 31
72 A 72 GLU E H H > TS+ 0 0 -54.9 -47.1 -180.0 56.9 119.3 24.0 0 0.0 76 -2.5 0 0.0 0 0.0 9 34
73 A 73 GLY G H H X > TS+ 0 0 -47.4 -73.1 -180.0 30.4 116.8 16.0 69 -3.2 77 -1.9 0 0.0 76 -0.5 16 42
74 A 74 MET M H H X 3 TS+ 0 0 -56.4 -37.6 -180.0 70.0 111.7 31.4 70 -2.1 78 -4.6 0 0.0 0 0.0 15 51
75 A 75 ALA A H H X 3 TS+ 0 0 -44.8 -55.4 180.0 39.0 105.3 23.0 71 -3.2 79 -3.3 0 0.0 0 0.0 9 46
76 A 76 ALA A H H X < TS+ 0 0 -59.8 -59.3 180.0 48.3 117.8 12.3 72 -2.5 80 -5.7 73 -0.5 0 0.0 11 47
77 A 77 ILE I H H X TS+ 0 0 -45.1 -58.7 -180.0 45.3 115.5 21.2 73 -1.9 81 -5.2 0 0.0 0 0.0 12 57
78 A 78 VAL V H H X TS+ 0 0 -50.0 -60.8 -180.0 40.6 119.5 16.9 74 -4.6 82 -1.9 0 0.0 0 0.0 13 52
79 A 79 GLU E H H X TS+ 0 0 -54.3 -48.9 180.0 46.8 119.3 22.8 75 -3.3 83 -2.0 0 0.0 0 0.0 9 38
80 A 80 THR T H H X TS+ 0 0 -59.7 -46.6 180.0 61.8 104.0 23.2 76 -5.7 84 -5.7 0 0.0 86 -0.7 14 47
81 A 81 LEU L H H < >TS+ 0 0 -45.4 -48.3 -180.0 23.5 122.4 26.4 77 -5.2 87 -5.6 0 0.0 86 -0.7 16 57
82 A 82 GLN Q H H < 5TS+ 0 0 -94.1 -13.2 180.0 59.1 123.2 55.6 78 -1.9 0 0.0 0 0.0 0 0.0 12 38
83 A 83 LYS K H H < 5TS+ 0 0 -81.8 -38.3 -180.0 37.4 112.4 31.9 79 -2.0 0 0.0 0 0.0 0 0.0 8 32
84 A 84 GLU E T h < 5TS- 0 0 -96.7 13.6 -180.0 -120.8 110.3 78.8 80 -5.7 0 0.0 0 0.0 0 0.0 10 38
85 A 85 GLY G T T 5TS+ 0 0 54.3 18.4 180.0 118.9 84.9 46.4 0 0.0 0 0.0 0 0.0 0 0.0 11 36
86 A 86 LEU L S t 5555X5555< >5555< 5-turns
3-turns >33< >33< >33< >33< >33< >33< >33< 3-turns
bridge-2 CCC BBBBBB bridge-2
bridge-1 AAAAAAA BBBBBB CCC AAAAAA A bridge-1
sheets AAAAAA AAAAAA AAA AAAAAAA sheets
4-turns >>>>XXXXX<<<< >>>>X<<<< >>>>XXXXXXXX<<<< 4-turns
summary EEEEEEe S S hHHHHHHHHHHHhTtSSEEEEEEeTEEEtTThHHHHHHHh tTTeEEEEEEESthHHHHHHHHHHHHHHhTtB summary
sequence MEKKEFHIVAETGIHARPATLLVQTASKFNSDINLEYKGKSVNLKSIMGVMSLGVGQGSDVTITVDGADEAEGMAAIVETLQKEGLAEQ sequence
10 20 30 40 50 60 70 80