Secondary structure calculation program - copyright by David Keith Smith, 1989
2pas-.pdb
2PAS BINDING PROTEIN(CALCIUM) PARVALBUMIN (ALPHA LINEAGE, PI 5.0) COMPLEXED WITH PIKE (ESOX LUCIUS) MUSCLE
Sequence length - 109
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 -35.5 179.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 7 29
2 2 ALA A + 0 0 -99.7 6.6 179.7 90.6 999.9 68.6 69 -1.0 0 0.0 0 0.0 0 0.0 8 39
3 3 LYS K S t > TS+ 0 0 -67.9 -39.4 179.6 36.2 96.5 23.2 0 0.0 6 -0.7 0 0.0 0 0.0 9 33
4 4 ASP D T T 3 TS+ 0 0 -86.4 -12.9 179.9 64.4 110.5 50.3 0 0.0 0 0.0 0 0.0 0 0.0 7 25
5 5 LEU L T T 3 TS+ 0 0 -89.8 7.7 -179.9 63.4 100.5 69.0 0 0.0 0 0.0 0 0.0 0 0.0 6 32
6 6 LEU L S t < TS- 0 0 -116.0 -167.8 179.9 -105.9 94.6 116.6 3 -0.7 0 0.0 0 0.0 0 0.0 11 39
7 7 LYS K - 0 0 -99.8 -6.2 179.7 -144.2 40.0 58.4 0 0.0 9 -2.2 0 0.0 0 0.0 8 26
8 8 ALA A S h > > TS+ 0 0 79.3 -75.7 -179.4 58.0 93.8 117.5 0 0.0 11 -1.3 0 0.0 12 -1.1 8 28
9 9 ASP D H H > 3 TS+ 0 0 -58.6 -25.7 179.9 64.3 97.8 35.8 7 -2.2 13 -1.0 0 0.0 0 0.0 6 25
10 10 ASP D H H > 3 TS+ 0 0 -67.4 -31.9 179.8 48.3 101.9 30.0 0 0.0 14 -1.4 0 0.0 0 0.0 11 33
11 11 ILE I H H > < TS+ 0 0 -79.2 -21.3 -179.8 58.9 105.7 42.0 8 -1.3 15 -1.5 0 0.0 0 0.0 12 42
12 12 LYS K H H X TS+ 0 0 -79.5 -20.7 -179.9 47.3 106.8 42.0 8 -1.1 16 -0.6 0 0.0 0 0.0 9 35
13 13 LYS K H H X TS+ 0 0 -87.1 -40.7 -179.4 44.5 113.9 28.7 9 -1.0 17 -0.8 0 0.0 0 0.0 10 31
14 14 ALA A H H X > TS+ 0 0 -67.9 -53.2 -179.6 42.3 118.2 11.9 10 -1.4 18 -1.3 0 0.0 17 -0.9 13 42
15 15 LEU L H H X 3 TS+ 0 0 -62.2 -34.3 179.8 56.2 111.8 30.1 11 -1.5 19 -2.4 0 0.0 0 0.0 11 46
16 16 ASP D H H < 3 TS+ 0 0 -70.4 -20.0 -179.7 48.3 108.9 40.7 12 -0.6 0 0.0 0 0.0 0 0.0 7 32
17 17 ALA A H H < < TS+ 0 0 -91.2 -21.9 -178.4 32.3 121.9 45.7 14 -0.9 0 0.0 13 -0.8 0 0.0 10 30
18 18 VAL V H H X >TS+ 0 0 -109.1 -15.9 -178.3 108.2 80.3 51.8 14 -1.3 23 -0.7 0 0.0 22 -0.5 13 39
19 19 LYS K T h < 5T + 0 0 -32.8 -31.8 -179.9 102.2 59.3 39.9 15 -2.4 0 0.0 0 0.0 0 0.0 9 34
20 20 ALA A T T 4 5TS- 0 0 -47.1 173.4 179.9 -98.6 95.1 84.8 0 0.0 22 -1.1 0 0.0 0 0.0 7 25
21 21 GLU E T T 4 5TS+ 0 0 -99.7 69.3 179.9 1.8 112.1 120.8 0 0.0 0 0.0 0 0.0 0 0.0 9 24
22 22 GLY G T T < 5TS+ 0 0 131.6 12.4 -179.2 111.9 97.1 63.9 20 -1.1 0 0.0 18 -0.5 0 0.0 9 29
23 23 SER S t TS+ 0 0 140.9 -28.1 -179.5 66.5 96.1 92.9 0 0.0 30 -1.0 0 0.0 0 0.0 9 56
27 27 LYS K H H > TS+ 0 0 -85.3 -53.4 -179.2 39.1 104.3 20.6 0 0.0 31 -2.1 0 0.0 0 0.0 8 41
28 28 LYS K H H > TS+ 0 0 -67.7 -27.7 -179.7 51.2 119.5 34.2 0 0.0 32 -0.8 0 0.0 0 0.0 9 38
29 29 PHE F H H > > TS+ 0 0 -73.2 -63.7 -179.4 35.7 115.6 8.0 0 0.0 33 -2.3 0 0.0 32 -0.8 14 50
30 30 PHE F H H X 3>TS+ 0 0 -58.3 -39.3 179.8 57.5 115.4 24.7 26 -1.0 34 -2.2 0 0.0 35 -1.3 13 57
31 31 ALA A H H < 35TS+ 0 0 -61.8 -28.0 179.9 43.8 112.0 33.0 27 -2.1 0 0.0 0 0.0 0 0.0 12 37
32 32 LEU L H H < <5TS+ 0 0 -80.9 -63.7 -180.0 48.0 111.1 14.1 29 -0.8 0 0.0 28 -0.8 0 0.0 11 35
33 33 VAL V H H < 5TS- 0 0 -43.3 -45.4 179.5 -123.0 110.2 24.5 29 -2.3 0 0.0 0 0.0 0 0.0 13 47
34 34 GLY G T h X 5T + 0 0 106.0 31.9 179.8 144.3 62.4 42.1 30 -2.2 38 -0.7 0 0.0 0 0.0 10 41
35 35 LEU L T T 4 > T - 0 0 -97.1 145.1 -179.7 -106.3 29.9 137.6 0 0.0 43 -1.9 0 0.0 0 0.0 7 26
40 40 ALA A H H > TS+ 0 0 -35.0 -40.9 180.0 49.5 124.6 33.7 0 0.0 44 -2.1 0 0.0 0 0.0 7 26
41 41 ASN N H H > TS+ 0 0 -68.0 -52.9 179.4 44.1 112.0 11.9 0 0.0 45 -1.3 0 0.0 0 0.0 7 23
42 42 ASP D H H > TS+ 0 0 -67.7 -6.0 178.4 58.2 112.5 50.8 0 0.0 46 -0.7 0 0.0 0 0.0 8 30
43 43 VAL V H H X TS+ 0 0 -88.5 -41.7 178.4 53.8 98.6 29.0 39 -1.9 47 -2.6 0 0.0 0 0.0 13 44
44 44 LYS K H H X TS+ 0 0 -61.2 -24.0 178.7 51.9 109.9 35.3 40 -2.1 48 -2.1 0 0.0 0 0.0 10 37
45 45 LYS K H H X TS+ 0 0 -80.9 -30.8 179.3 51.7 106.3 33.9 41 -1.3 49 -1.0 0 0.0 0 0.0 8 41
46 46 VAL V H H X TS+ 0 0 -70.8 -38.0 179.1 45.5 113.4 23.2 42 -0.7 50 -1.7 0 0.0 0 0.0 10 50
47 47 PHE F H H X TS+ 0 0 -68.4 -50.0 179.3 63.6 101.3 17.8 43 -2.6 51 -2.6 0 0.0 0 0.0 12 52
48 48 LYS K H H < TS+ 0 0 -44.9 -31.0 178.4 46.6 108.2 29.9 44 -2.1 0 0.0 0 0.0 0 0.0 9 42
49 49 ALA A H H < TS+ 0 0 -79.0 -41.0 178.7 57.0 104.9 24.2 45 -1.0 0 0.0 0 0.0 0 0.0 9 43
50 50 ILE I H H < TS+ 0 0 -55.4 -33.8 -178.5 95.5 83.7 29.0 46 -1.7 52 -2.0 0 0.0 0 0.0 12 52
51 51 ASP D h < > T + 0 0 -60.7 84.0 -178.9 175.2 54.6 110.3 47 -2.6 54 -1.2 0 0.0 0 0.0 13 39
52 52 ALA A T T 3 TS+ 0 0 -61.3 -49.0 -178.0 43.1 76.2 20.4 50 -2.0 0 0.0 0 0.0 0 0.0 8 36
53 53 ASP D T T 3 TS- 0 0 -88.7 29.9 178.8 -117.7 110.0 85.3 0 0.0 0 0.0 0 0.0 0 0.0 5 24
54 54 ALA A S t < TS+ 0 0 40.1 41.5 179.6 130.4 77.2 30.1 51 -1.2 0 0.0 0 0.0 0 0.0 7 25
55 55 SER S S S S- 0 0 -112.8 34.6 -179.7 -113.7 79.9 94.1 0 0.0 0 0.0 0 0.0 0 0.0 7 24
56 56 GLY G S S S+ 0 0 39.0 36.1 -178.8 97.7 90.0 31.7 0 0.0 0 0.0 0 0.0 0 0.0 8 29
57 57 PHE F S S S- 0 0 -150.2 153.9 178.3 -133.3 73.7 177.0 0 0.0 59 -0.8 0 0.0 0 0.0 11 40
58 58 ILE I B B A - 97 0 -109.1 98.4 -178.0 -174.0 34.5 149.4 97 -0.8 97 -2.1 0 0.0 0 0.0 16 50
59 59 GLU E h > > T - 0 0 -88.1 172.5 -179.9 -92.3 44.2 111.3 57 -0.8 63 -1.9 0 0.0 62 -0.9 10 42
60 60 GLU E H H > 3 TS+ 0 0 -51.1 -40.0 -179.9 57.0 128.4 26.3 0 0.0 64 -1.6 0 0.0 0 0.0 10 43
61 61 GLU E H H > 3 TS+ 0 0 -61.8 -34.5 179.1 54.3 103.0 26.8 0 0.0 65 -1.3 0 0.0 0 0.0 7 41
62 62 GLU E H H 4 X TS+ 0 0 -63.3 -46.0 178.9 57.4 102.2 16.4 59 -0.9 65 -0.7 0 0.0 0 0.0 11 49
63 63 LEU L H H < > TS+ 0 0 -50.7 -40.8 180.0 61.0 98.8 26.3 59 -1.9 66 -1.3 0 0.0 0 0.0 13 59
64 64 LYS K H H < 3 TS+ 0 0 -55.8 -43.7 179.9 21.2 122.9 21.7 60 -1.6 77 -1.1 0 0.0 0 0.0 10 48
65 65 PHE F G h < X TS+ 0 0 -112.1 25.8 -179.3 132.4 84.6 87.1 61 -1.3 68 -1.9 62 -0.7 0 0.0 11 46
66 66 VAL V G G X TS+ 0 0 -45.3 -41.4 -179.6 50.6 75.3 29.3 63 -1.3 69 -0.6 0 0.0 0 0.0 8 66
67 67 LEU L G G > 3 TS+ 0 0 -90.4 38.1 179.7 104.7 80.9 93.3 0 0.0 71 -0.9 0 0.0 0 0.0 12 65
68 68 LYS K G G 4 < T + 0 0 -84.1 -38.4 179.7 60.7 69.3 29.1 65 -1.9 0 0.0 0 0.0 0 0.0 11 44
69 69 SER S T g 4 < TS+ 0 0 -58.3 -27.7 179.4 41.6 112.2 33.1 66 -0.6 2 -1.0 0 0.0 0 0.0 12 46
70 70 PHE F T T 4 TS+ 0 0 -89.1 -27.6 179.8 5.5 138.5 39.3 0 0.0 0 0.0 0 0.0 0 0.0 11 47
71 71 ALA A t < > T - 0 0 -157.9 116.4 179.9 -137.7 63.4 147.6 67 -0.9 74 -1.7 0 0.0 0 0.0 9 40
72 72 ALA A T T 3 TS+ 0 0 -41.9 -38.2 179.4 7.5 112.7 28.8 0 0.0 0 0.0 0 0.0 0 0.0 7 28
73 73 ASP D T T 3 TS+ 0 0 -142.8 61.9 -179.0 126.0 95.5 114.8 0 0.0 0 0.0 0 0.0 0 0.0 8 28
74 74 GLY G S t < TS+ 0 0 -85.1 -86.4 -179.5 18.1 74.8 26.7 71 -1.7 76 -0.8 0 0.0 0 0.0 9 40
75 75 ARG R S S S- 0 0 -91.4 111.7 179.2 -157.9 70.6 140.0 0 0.0 77 -1.0 0 0.0 0 0.0 11 45
76 76 ASP D - 0 0 -90.2 105.2 -179.3 -122.2 25.7 138.4 74 -0.8 0 0.0 0 0.0 0 0.0 7 40
77 77 LEU L - 0 0 -41.1 150.4 180.0 -142.7 8.5 89.6 64 -1.1 0 0.0 75 -1.0 0 0.0 12 39
78 78 THR T - 0 0 -95.8 -6.5 -177.8 -111.6 41.0 60.8 0 0.0 80 -0.7 0 0.0 0 0.0 8 31
79 79 ASP D S h > > TS+ 0 0 105.9 -62.1 177.4 58.8 117.1 124.7 0 0.0 83 -1.2 0 0.0 82 -0.6 7 28
80 80 ALA A H H > > TS+ 0 0 -62.9 -38.0 179.5 56.5 101.5 23.6 78 -0.7 84 -0.9 0 0.0 83 -0.6 8 27
81 81 GLU E H H > 3 TS+ 0 0 -62.7 -25.6 -179.9 50.5 107.0 36.7 0 0.0 85 -1.6 0 0.0 0 0.0 13 38
82 82 THR T H H > < TS+ 0 0 -84.4 -22.1 180.0 58.3 103.3 45.3 79 -0.6 86 -1.5 0 0.0 0 0.0 12 40
83 83 LYS K H H X < TS+ 0 0 -82.2 -13.6 179.6 49.6 107.1 47.9 79 -1.2 87 -1.0 80 -0.6 0 0.0 8 34
84 84 ALA A H H X TS+ 0 0 -87.4 -51.7 179.2 49.1 108.0 22.9 80 -0.9 88 -1.0 0 0.0 0 0.0 9 40
85 85 PHE F H H X > TS+ 0 0 -51.8 -47.8 -179.2 49.1 113.7 20.8 81 -1.6 89 -1.9 0 0.0 88 -0.8 12 53
86 86 LEU L H H X 3 TS+ 0 0 -60.9 -47.9 -178.7 37.3 118.4 19.6 82 -1.5 90 -1.7 0 0.0 0 0.0 11 44
87 87 LYS K H H < 3 TS+ 0 0 -86.7 6.4 179.5 51.2 119.3 65.5 83 -1.0 0 0.0 0 0.0 0 0.0 9 32
88 88 ALA A H H < < TS+ 0 0 -112.5 -19.8 -179.9 27.2 122.1 53.0 84 -1.0 0 0.0 85 -0.8 0 0.0 8 39
89 89 ALA A H H < TS+ 0 0 -110.7 -37.4 -179.8 87.9 96.8 42.4 85 -1.9 91 -1.6 0 0.0 0 0.0 10 46
90 90 ASP D h < T + 0 0 -66.1 91.5 179.7 163.5 47.6 115.7 86 -1.7 0 0.0 0 0.0 0 0.0 13 37
91 91 LYS K S S S+ 0 0 -76.8 -51.5 179.8 44.3 76.3 16.6 89 -1.6 0 0.0 0 0.0 0 0.0 8 28
92 92 ASP D S S S- 0 0 -66.4 -14.1 179.8 -135.5 104.2 45.3 0 0.0 0 0.0 0 0.0 0 0.0 4 22
93 93 GLY G + 0 0 61.5 42.8 180.0 132.6 63.0 21.4 0 0.0 0 0.0 0 0.0 0 0.0 7 23
94 94 ASP D S S S- 0 0 -95.4 -30.1 179.9 -113.1 73.8 39.0 0 0.0 0 0.0 0 0.0 0 0.0 7 21
95 95 GLY G S S S+ 0 0 114.0 -5.4 -179.9 79.0 90.4 70.1 0 0.0 0 0.0 0 0.0 0 0.0 8 30
96 96 LYS K - 0 0 -138.4 127.2 -179.8 -146.4 66.0 168.6 0 0.0 98 -1.0 0 0.0 0 0.0 10 41
97 97 ILE I B B A - 58 0 -93.7 100.8 179.1 -168.7 21.8 138.9 58 -2.1 58 -0.8 0 0.0 0 0.0 12 47
98 98 GLY G h > T - 0 0 -68.6 -160.9 -179.9 -82.0 41.3 80.2 96 -1.0 102 -1.9 0 0.0 0 0.0 9 42
99 99 ILE I H H > >TS+ 0 0 -72.2 -75.5 -178.3 46.4 126.3 9.3 0 0.0 103 -2.5 0 0.0 104 -0.7 11 44
100 100 ASP D H H > 5TS+ 0 0 -37.2 -37.7 178.5 48.2 117.9 32.0 0 0.0 104 -0.9 0 0.0 0 0.0 6 35
101 101 GLU E H H > 5TS+ 0 0 -69.7 -47.1 179.6 39.1 118.7 15.9 0 0.0 105 -1.2 0 0.0 0 0.0 11 42
102 102 PHE F H H X >5TS+ 0 0 -66.5 -56.7 -179.3 46.5 117.3 12.1 98 -1.9 106 -1.9 0 0.0 105 -1.0 12 55
103 103 GLU E H H X 35TS+ 0 0 -60.1 -18.8 179.6 56.0 112.0 40.2 99 -2.5 107 -1.1 0 0.0 0 0.0 12 44
104 104 THR T H H X 35555< >5555< >5 5-turns
3-turns >33< >33< >33< >33< >33< >33< >33X>3XX3<< >33< >>3<< >33< 3-turns
bridge-2 bridge-2
bridge-1 A A bridge-1
sheets sheets
4-turns >>>>XXXX<>>>X<<>>>XXXXX<<<< >>>4<<< >444< >>>>XXXX<<<< >>> 4-turns
summary tTTt hHHHHHHHHHHhTTTt hHHHHHHHhTTTthHHHHHHHHHHHhTTtSSSBhHHHHHhGGGgTtTTtS hHHHHHHHHHHhSS SS BhHH summary
sequence AAKDLLKADDIKKALDAVKAEGSFNHKKFFALVGLKAMSANDVKKVFKAIDADASGFIEEEELKFVLKSFAADGRDLTDAETKAFLKAADKDGDGKIGID sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHHHH Kabs/Sand
chirality +++++++ chirality
bends SSSSSSS bends
turns TTTTTTTT turns
5-turns 555< 5-turns
3-turns >33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >XXX<<<< 4-turns
summary HHHHHHHh summary
sequence EFETLVHEA sequence