Secondary structure calculation program - copyright by David Keith Smith, 1989
1ie5A.pdb
1IE5 CELL ADHESION MOL_ID: 1; MOL_ID: 1;
Sequence length - 107
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 GLY G 0 0 999.9 156.2 -177.6 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 20
2 A 2 LYS K - 0 0 -160.4 162.5 176.1 -131.4 999.9 170.5 0 0.0 0 0.0 0 0.0 0 0.0 10 19
3 A 3 ASP D S S S- 0 0 -81.2 -55.7 172.0 -58.8 87.5 19.5 6 -2.6 0 0.0 0 0.0 0 0.0 11 20
4 A 4 ILE I S S S- 0 0 -153.9 -49.0 176.1 -9.5 124.2 78.7 0 0.0 0 0.0 0 0.0 0 0.0 4 14
5 A 5 GLN Q S S S+ 0 0 -147.2 30.3 -175.7 77.9 121.9 94.5 0 0.0 0 0.0 0 0.0 0 0.0 5 11
6 A 6 VAL V S S S- 0 0 -146.9 136.6 -174.4 -110.1 85.5 172.0 0 0.0 3 -2.6 0 0.0 8 -1.3 6 11
7 A 7 ILE I + 0 0 -80.4 93.5 175.0 122.7 68.9 126.9 0 0.0 0 0.0 0 0.0 0 0.0 7 15
8 A 8 VAL V - 0 0 -145.7 146.0 172.9 -153.3 46.3 166.2 6 -1.3 0 0.0 0 0.0 0 0.0 8 19
9 A 9 ASN N - 0 0 -128.2 111.8 -171.1 -160.4 15.4 166.7 0 0.0 0 0.0 0 0.0 0 0.0 11 24
10 A 10 VAL V E E AA - 40 0 -98.8 118.3 173.9 -124.3 17.6 149.3 40 -3.0 40 -1.3 0 0.0 0 0.0 10 29
11 A 11 PRO P E E A* - 0 0 -54.4 155.4 -173.5 -92.3 40.9 98.0 0 0.0 0 0.0 0 0.0 0 0.0 12 30
12 A 12 PRO P E E A* - 0 0 -79.1 159.7 178.8 -157.6 30.1 108.0 0 0.0 0 0.0 0 0.0 0 0.0 16 38
13 A 13 SER S E E AA + 38 0 -138.5 103.7 169.8 172.8 15.1 156.9 38 -2.6 38 -1.3 0 0.0 0 0.0 11 37
14 A 14 VAL V E E AA + 37 0 -106.1 144.6 175.8 176.1 8.2 155.9 0 0.0 0 0.0 0 0.0 0 0.0 14 43
15 A 15 ARG R E E AA - 36 0 -150.2 151.1 -176.7 -107.6 39.7 175.4 36 -2.3 17 -1.1 0 0.0 36 -0.8 10 41
16 A 16 ALA A E E AA > T - 35 0 -83.1 95.4 -169.8 -140.2 35.2 132.5 0 0.0 19 -0.6 0 0.0 0 0.0 12 40
17 A 17 ARG R T e 3 TS- 0 0 -32.7 -42.2 170.5 -6.4 90.0 52.0 15 -1.1 0 0.0 34 -0.8 0 0.0 9 34
18 A 18 GLN Q T T 3 TS- 0 0 -139.6 9.9 171.1 -132.7 86.2 74.6 0 0.0 20 -2.1 0 0.0 0 0.0 6 29
19 A 19 SER S S e < TS+ 0 0 73.8 -40.7 -179.6 45.0 85.6 99.7 16 -0.6 101 -1.9 0 0.0 0 0.0 8 28
20 A 20 THR T E E Bb - 101 0 -141.2 117.6 169.3 -177.3 63.3 164.2 18 -2.1 0 0.0 0 0.0 0 0.0 8 31
21 A 21 MET M E E Bb - 102 0 -95.4 167.9 171.0 -164.6 6.9 127.8 101 -2.9 103 -2.0 0 0.0 0 0.0 10 35
22 A 22 ASN N E E Bb - 103 0 -150.4 158.1 -179.4 -176.7 5.7 169.3 0 0.0 0 0.0 0 0.0 0 0.0 8 36
23 A 23 ALA A E E Bb - 104 0 -158.4 147.9 175.7 -118.5 28.8 170.8 103 -1.7 105 -2.2 0 0.0 25 -0.5 10 34
24 A 24 THR T E E Bb - 105 0 -88.1 121.0 -177.1 -146.5 38.9 141.1 0 0.0 0 0.0 0 0.0 0 0.0 10 26
25 A 25 ALA A e + 0 0 -85.4 172.3 179.7 38.3 69.3 102.4 105 -2.9 0 0.0 23 -0.5 0 0.0 12 26
26 A 26 ASN N S S S+ 0 0 65.9 6.9 -178.5 97.3 89.3 61.6 78 -1.0 0 0.0 0 0.0 0 0.0 8 22
27 A 27 LEU L S S S- 0 0 -97.5 -11.2 -176.6 -133.3 84.1 56.9 0 0.0 0 0.0 0 0.0 0 0.0 8 21
28 A 28 SER S + 0 0 60.0 27.2 179.7 152.7 53.9 41.4 77 -1.4 0 0.0 0 0.0 0 0.0 9 24
29 A 29 GLN Q E E CC - 77 0 -81.6 164.5 176.5 -116.5 45.0 110.9 77 -0.5 77 -2.9 0 0.0 0 0.0 8 26
30 A 30 SER S E E C* - 0 0 -104.8 146.4 -170.8 -170.8 30.6 143.2 0 0.0 0 0.0 0 0.0 0 0.0 9 31
31 A 31 VAL V E E CC - 74 0 -144.0 136.3 177.0 -145.4 12.5 176.9 74 -2.8 74 -3.1 0 0.0 0 0.0 9 37
32 A 32 THR T E E CC + 73 0 -104.5 144.8 173.8 155.8 25.6 146.8 0 0.0 0 0.0 0 0.0 0 0.0 8 40
33 A 33 LEU L E E CC - 72 0 -157.6 168.0 -169.7 -169.3 13.8 161.8 72 -1.3 72 -1.8 0 0.0 0 0.0 10 50
34 A 34 ALA A e - 0 0 -165.8 151.5 168.3 -158.7 34.7 171.9 0 0.0 17 -0.8 0 0.0 0 0.0 11 50
35 A 35 CYS C E E AA - 16 0 -129.2 83.7 -167.1 -150.8 44.7 147.4 0 0.0 0 0.0 0 0.0 0 0.0 15 52
36 A 36 ASP D E E AA - 15 0 -74.6 141.5 -174.6 -162.7 12.6 112.1 15 -0.8 15 -2.3 0 0.0 0 0.0 12 44
37 A 37 ALA A E E AA + 14 0 -124.0 157.3 177.3 172.0 12.2 149.1 0 0.0 0 0.0 0 0.0 0 0.0 14 46
38 A 38 ASP D E E AA + 13 0 -155.8 161.7 177.0 137.1 10.8 165.6 13 -1.3 13 -2.6 0 0.0 0 0.0 11 41
39 A 39 GLY G E E A* - 0 0 165.8 165.9 -176.1 -87.2 44.9 147.9 0 0.0 0 0.0 0 0.0 0 0.0 11 36
40 A 40 PHE F E E AA S+ 10 0 -144.0 118.7 -8.0 30.4 113.3 163.3 10 -1.3 10 -3.0 0 0.0 0 0.0 13 32
41 A 41 PRO P S S S- 0 0 -57.4 163.3 -173.2 -80.8 128.1 54.6 0 0.0 0 0.0 0 0.0 0 0.0 11 29
42 A 42 GLU E - 0 0 -44.0 139.5 -178.5 -126.0 50.9 85.2 0 0.0 0 0.0 0 0.0 0 0.0 7 33
43 A 43 PRO P - 0 0 -86.5 169.7 170.2 -138.6 5.6 109.7 0 0.0 0 0.0 0 0.0 0 0.0 13 38
44 A 44 THR T E E BD + 90 0 -120.7 144.4 -173.2 172.3 30.9 158.9 90 -3.2 90 -2.9 0 0.0 0 0.0 7 38
45 A 45 MET M E E BD + 89 0 -157.4 157.7 178.2 178.6 17.9 174.6 0 0.0 0 0.0 0 0.0 0 0.0 9 50
46 A 46 THR T E E BD - 88 0 -154.7 165.1 -178.6 -160.8 9.4 160.9 88 -2.1 88 -2.7 0 0.0 0 0.0 11 51
47 A 47 TRP W E E BD - 87 0 -155.5 160.1 -169.5 -130.9 9.8 167.4 0 0.0 54 -3.2 0 0.0 0 0.0 11 49
48 A 48 THR T E E BE - 53 0 -121.3 155.6 175.3 -128.0 17.6 144.6 86 -2.2 50 -1.0 0 0.0 0 0.0 13 37
49 A 49 LYS K E E BE > TS- 52 0 -98.8 71.7 -174.6 -55.1 90.4 136.2 52 -3.0 52 -0.8 0 0.0 0 0.0 11 40
50 A 50 ASP D T T 3 TS- 0 0 69.7 -9.3 176.9 -16.2 129.6 77.0 84 -1.9 0 0.0 48 -1.0 0 0.0 8 26
51 A 51 GLY G T T 3 TS+ 0 0 176.4 -36.0 179.1 81.9 118.5 79.8 0 0.0 0 0.0 0 0.0 0 0.0 5 21
52 A 52 GLU E E E BE < TS- 49 0 -92.1 147.0 -170.1 -100.2 83.1 129.5 49 -0.8 49 -3.0 0 0.0 0 0.0 6 22
53 A 53 PRO P E E BE - 48 0 -80.4 137.2 172.4 -162.8 17.5 117.9 0 0.0 0 0.0 0 0.0 0 0.0 9 27
54 A 54 ILE I e - 0 0 -96.5 39.2 -172.0 -179.7 33.1 109.3 47 -3.2 0 0.0 0 0.0 0 0.0 10 40
55 A 55 GLU E t > > T - 0 0 -59.8 122.4 -169.7 -141.2 28.9 107.3 0 0.0 59 -2.9 0 0.0 58 -1.9 9 33
56 A 56 GLN Q T T 4 3 TS+ 0 0 -66.0 -9.7 -179.8 58.7 96.0 58.4 0 0.0 0 0.0 0 0.0 0 0.0 7 37
57 A 57 GLU E T T 4 3 TS+ 0 0 -96.9 -5.8 -174.8 5.0 128.1 63.3 0 0.0 0 0.0 0 0.0 0 0.0 5 21
58 A 58 ASP D T T 4 < TS+ 0 0 -153.9 -23.1 179.3 76.4 111.8 61.4 55 -1.9 60 -0.7 0 0.0 0 0.0 5 17
59 A 59 ASN N t < T + 0 0 -106.3 107.3 -169.0 121.0 50.2 151.8 55 -2.9 0 0.0 0 0.0 0 0.0 8 23
60 A 60 GLU E t > T + 0 0 -152.3 11.5 -169.6 136.7 15.8 77.6 58 -0.7 63 -1.2 0 0.0 0 0.0 9 26
61 A 61 GLU E T T 3 TS- 0 0 -52.8 -27.9 169.8 -5.3 95.0 47.5 0 0.0 0 0.0 0 0.0 0 0.0 4 22
62 A 62 LYS K T e 3 TS+ 0 0 -157.1 48.9 -179.5 74.8 120.6 94.8 0 0.0 75 -2.7 0 0.0 0 0.0 7 29
63 A 63 TYR Y E E CF < T + 74 0 -164.1 150.7 -178.0 169.6 40.3 172.6 60 -1.2 0 0.0 0 0.0 0 0.0 9 34
64 A 64 SER S E E CF - 73 0 -161.9 156.4 -169.3 -174.0 8.9 168.3 73 -1.3 73 -2.9 0 0.0 0 0.0 9 30
65 A 65 PHE F - 0 0 -147.3 174.8 175.5 -103.9 21.3 146.7 0 0.0 0 0.0 0 0.0 0 0.0 8 32
66 A 66 ASN N - 0 0 -106.2 158.0 170.9 -106.6 34.3 140.5 0 0.0 0 0.0 0 0.0 0 0.0 8 25
67 A 67 TYR Y S S S+ 0 0 -73.3 168.8 -177.6 42.0 99.3 102.1 0 0.0 0 0.0 0 0.0 0 0.0 5 24
68 A 68 ASP D S S S+ 0 0 59.0 29.0 -175.2 33.2 124.6 39.6 0 0.0 0 0.0 0 0.0 0 0.0 7 29
69 A 69 GLY G S S S- 0 0 175.8 -169.9 -170.4 -115.2 81.8 160.1 0 0.0 0 0.0 0 0.0 0 0.0 10 36
70 A 70 SER S + 0 0 -143.0 24.6 -170.4 154.4 45.5 95.3 0 0.0 72 -1.7 0 0.0 0 0.0 12 49
71 A 71 GLU E - 0 0 -74.9 83.0 -174.9 -170.4 23.3 118.9 0 0.0 73 -0.7 0 0.0 0 0.0 12 39
72 A 72 LEU L E E CC - 33 0 -83.4 108.6 -178.1 -155.1 8.4 132.8 33 -1.8 33 -1.3 70 -1.7 74 -0.7 11 49
73 A 73 ILE I E E CCF - 32 64 -92.5 114.2 -173.7 -158.6 9.8 144.0 64 -2.9 64 -1.3 71 -0.7 0 0.0 11 35
74 A 74 ILE I E E CCF - 31 63 -100.2 125.4 179.6 -144.7 6.7 143.8 31 -3.1 31 -2.8 72 -0.7 0 0.0 11 42
75 A 75 LYS K E E C* + 0 0 -89.1 165.2 177.2 7.9 65.8 119.1 62 -2.7 0 0.0 0 0.0 0 0.0 10 30
76 A 76 LYS K E E C* - 0 0 27.2 75.0 169.8 -156.9 68.6 35.7 0 0.0 0 0.0 0 0.0 0 0.0 9 28
77 A 77 VAL V E E CC + 29 0 -68.0 133.2 -168.8 156.9 26.9 123.7 29 -2.9 28 -1.4 0 0.0 29 -0.5 16 33
78 A 78 ASP D - 0 0 -137.0 -37.1 176.9 -67.6 67.6 48.1 0 0.0 26 -1.0 0 0.0 0 0.0 10 27
79 A 79 LYS K S t > TS+ 0 0 165.7 -31.8 -174.9 74.7 119.5 91.4 0 0.0 82 -0.7 0 0.0 0 0.0 10 27
80 A 80 SER S T T 3 TS+ 0 0 -81.8 -0.2 -171.9 90.3 71.5 64.9 0 0.0 0 0.0 0 0.0 0 0.0 5 33
81 A 81 ASP D T T 3 T + 0 0 -81.6 -8.6 175.4 123.4 53.0 58.3 0 0.0 0 0.0 0 0.0 0 0.0 8 45
82 A 82 GLU E t < T + 0 0 -54.5 138.6 -170.4 160.1 39.4 104.5 79 -0.7 0 0.0 0 0.0 0 0.0 8 38
83 A 83 ALA A E E B G - 0 102 -162.7 156.7 168.9 -136.2 50.5 175.6 102 -1.1 102 -1.6 0 0.0 85 -0.5 9 40
84 A 84 GLU E E E B G - 0 101 -121.1 95.0 -169.2 -155.4 33.7 159.6 0 0.0 50 -1.9 0 0.0 86 -1.6 11 37
85 A 85 TYR Y E E B G - 0 100 -83.9 75.0 171.2 -177.3 13.8 122.7 100 -2.0 100 -2.2 83 -0.5 0 0.0 12 49
86 A 86 ILE I E E B G - 0 99 -71.9 130.1 -171.1 -163.4 13.6 127.8 84 -1.6 48 -2.2 0 0.0 0 0.0 12 40
87 A 87 CYS C E E BDG - 47 98 -131.2 136.1 -170.6 -170.5 12.1 166.9 98 -2.8 98 -2.5 0 0.0 0 0.0 15 48
88 A 88 ILE I E E BDG - 46 97 -131.9 134.9 172.9 -173.4 1.4 168.0 46 -2.7 46 -2.1 0 0.0 0 0.0 12 43
89 A 89 ALA A E E BDG + 45 96 -130.8 152.6 -175.6 178.1 3.8 165.3 96 -2.7 96 -2.9 0 0.0 0 0.0 15 44
90 A 90 GLU E E E BDG + 44 95 -147.3 146.6 168.9 167.7 3.4 171.3 44 -2.9 44 -3.2 0 0.0 0 0.0 12 31
91 A 91 ASN N e - 0 0 -145.2 -164.9 -173.4 -75.4 54.7 143.0 94 -2.7 0 0.0 0 0.0 0 0.0 14 30
92 A 92 LYS K S S S+ 0 0 -76.8 -10.3 176.2 38.8 128.8 56.2 0 0.0 0 0.0 0 0.0 0 0.0 8 25
93 A 93 ALA A S S S- 0 0 -109.7 -22.3 -174.0 -42.2 124.2 55.7 0 0.0 0 0.0 0 0.0 0 0.0 8 26
94 A 94 GLY G e - 0 0 -179.6 -160.5 -174.1 -94.8 50.7 160.1 0 0.0 91 -2.7 0 0.0 0 0.0 9 26
95 A 95 GLU E E E B G + 0 90 -152.7 148.6 -176.1 173.2 28.6 170.5 0 0.0 0 0.0 0 0.0 0 0.0 11 30
96 A 96 GLN Q E E B G - 0 89 -155.2 166.1 -179.3 -163.5 7.2 161.9 89 -2.9 89 -2.7 0 0.0 0 0.0 10 32
97 A 97 ASP D E E B G + 0 88 -154.9 158.7 171.2 169.2 9.6 173.9 0 0.0 0 0.0 0 0.0 0 0.0 11 35
98 A 98 ALA A E E B G - 0 87 -152.4 -174.6 179.3 -129.9 21.6 151.0 87 -2.5 87 -2.8 0 0.0 0 0.0 11 37
99 A 99 THR T E E B G - 0 86 -151.0 127.4 169.0 -167.4 10.7 161.3 0 0.0 0 0.0 0 0.0 0 0.0 12 39
100 A 100 ILE I E E B G - 0 85 -101.6 156.3 169.0 -149.5 12.2 142.0 85 -2.2 85 -2.0 0 0.0 0 0.0 16 41
101 A 101 HIS H E E BbG - 20 84 -116.4 159.3 175.5 -162.5 4.8 149.8 19 -1.9 21 -2.9 0 0.0 0 0.0 10 35
102 A 102 LEU L E E BbG - 21 83 -146.4 100.0 177.2 -163.5 2.1 143.5 83 -1.6 83 -1.1 0 0.0 104 -0.7 13 41
103 A 103 LYS K E E Bb - 22 0 -86.0 107.0 -177.8 -167.1 10.0 140.0 21 -2.0 23 -1.7 0 0.0 105 -0.6 10 31
104 A 104 VAL V E E Bb - 23 0 -101.5 115.7 -173.7 -164.5 5.9 151.5 102 -0.7 0 0.0 0 0.0 0 0.0 11 35
105 A 105 PHE F E E Bb - 24 0 -111.5 139.6 -173.0 -137.5 22.0 148.8 23 -2.2 25 -2.9 103 -0.6 107 -0.9 9 24
106 A 106 ALA A 0 0 -93.1 46.5 176.8 999.9 999.9 105.6 0 0.0 0 0.0 0 0.0 0 0.0 7 20
107 A 107 LYS K 0 0 62.7 999.9 999.9 999.9 999.9 114.4 105 -0.9 0 0.0 0 0.0 0 0.0 4 15
1ie5A.pdb
1IE5 CELL ADHESION MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SSSS EEEEEEETTSEEEEE SS EEEEE EEEEEES EEEEEETTEE TTT TTEE SSS EEEEEE STT EEEEEEEE SS EEEEEE Kabs/Sand
chirality ---+-+-----++----+-----++-+---+----++-+---++-----+----+++++-++---++-+----+-+-++++------++-+--+-+--- chirality
bends SSSS SSS SS SS SSSS SSS SS SSS SS SS bends
turns TTTT TTTT TTTTTTTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33< >33< 3-turns
bridge-2 FF GGGGGGGG GGGGGG bridge-2
bridge-1 A**AAAA bbbbb C*CCC AAAA*A DDDDEE EE FF CCC**C DDDD bridge-1
sheets AAAAAAA BBBBB CCCCC AAAAAA BBBBBB BB CC CCCCCC BBBBBBBB BBBBBB sheets
4-turns >444< 4-turns
summary SSSS EEEEEEEeTeEEEEEeSS EEEEEeEEEEEES EEEEEETTEEetTTTttTeEE SSS EEEEEE tTTtEEEEEEEEeSSeEEEEEE summary
sequence GKDIQVIVNVPPSVRARQSTMNATANLSQSVTLACDADGFPEPTMTWTKDGEPIEQEDNEEKYSFNYDGSELIIKKVDKSDEAEYICIAENKAGEQDATI sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEEE Kabs/Sand
chirality ----- chirality
bends bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 GG bridge-2
bridge-1 bbbbb bridge-1
sheets BBBBB sheets
4-turns 4-turns
summary EEEEE summary
sequence HLKVFAK sequence