Secondary structure calculation program - copyright by David Keith Smith, 1989
1i8kA.pdb
1I8K IMMUNE SYSTEM MOL_ID: 1; MOL_ID: 1;
Sequence length - 106
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 0 999.9 106.0 -178.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 22
2 A 2 ILE I - 0 0 -93.5 129.4 179.8 -147.4 999.9 144.8 0 0.0 0 0.0 0 0.0 0 0.0 9 33
3 A 3 GLU E e - 0 0 -102.1 142.1 178.2 -158.3 7.2 145.1 0 0.0 26 -1.6 0 0.0 0 0.0 10 35
4 A 4 LEU L E E AA - 25 0 -117.1 132.7 177.4 -170.0 5.9 167.7 0 0.0 0 0.0 0 0.0 0 0.0 14 48
5 A 5 THR T E E AA - 24 0 -127.6 122.4 179.0 -156.4 8.2 171.3 24 -2.2 24 -2.4 0 0.0 0 0.0 9 39
6 A 6 GLN Q E E AA - 23 0 -93.8 157.5 175.4 -126.7 13.5 124.9 0 0.0 0 0.0 0 0.0 0 0.0 15 44
7 A 7 SER S E E AA S+ 22 0 -157.1 153.7 -14.5 28.7 75.3 167.3 22 -2.0 22 -3.1 0 0.0 0 0.0 9 35
8 A 8 PRO P - 0 0 -62.9 161.5 174.8 -145.1 68.3 40.7 0 0.0 0 0.0 0 0.0 0 0.0 8 32
9 A 9 ALA A S e S- 0 0 -63.0 -34.2 174.4 -11.0 80.9 29.3 0 0.0 103 -2.3 0 0.0 0 0.0 8 30
10 A 10 SER S E E Bb - 103 0 -156.8 160.0 174.2 -176.0 65.1 170.0 0 0.0 0 0.0 0 0.0 0 0.0 8 32
11 A 11 LEU L E E Bb - 104 0 -157.0 160.2 -176.6 -145.7 16.1 168.1 103 -2.3 105 -2.0 0 0.0 0 0.0 9 33
12 A 12 SER S E E Bb + 105 0 -128.0 123.8 175.9 176.9 23.6 177.2 0 0.0 0 0.0 0 0.0 0 0.0 7 31
13 A 13 VAL V e - 0 0 -123.8 165.8 175.3 -116.6 28.1 147.1 105 -2.5 0 0.0 0 0.0 0 0.0 11 30
14 A 14 ALA A t > T - 0 0 -94.9 153.2 177.0 -78.8 51.1 136.7 0 0.0 17 -2.3 0 0.0 0 0.0 7 22
15 A 15 THR T T T 3 TS+ 0 0 -55.9 131.6 176.8 22.3 118.5 102.7 0 0.0 0 0.0 0 0.0 0 0.0 9 21
16 A 16 GLY G T T 3 TS+ 0 0 93.9 -3.7 177.8 121.6 95.2 74.2 78 -3.5 0 0.0 0 0.0 0 0.0 8 25
17 A 17 GLU E t < T - 0 0 -87.3 155.9 -179.8 -109.8 65.4 121.6 14 -2.3 78 -2.0 0 0.0 0 0.0 9 25
18 A 18 LYS K - 0 0 -79.2 138.8 170.6 -155.9 26.7 127.3 0 0.0 0 0.0 0 0.0 0 0.0 10 31
19 A 19 VAL V E E A C - 0 75 -115.3 145.7 179.3 -165.3 4.4 159.3 75 -2.4 75 -1.9 0 0.0 0 0.0 9 46
20 A 20 THR T E E A C + 0 74 -126.7 127.6 -177.0 177.8 9.2 177.3 0 0.0 0 0.0 0 0.0 0 0.0 8 46
21 A 21 ILE I E E A C - 0 73 -130.6 142.8 -178.3 -156.3 11.3 166.3 73 -2.6 73 -2.7 0 0.0 0 0.0 11 54
22 A 22 ARG R E E AAC - 7 72 -124.2 155.4 175.8 -172.1 12.6 149.7 7 -3.1 7 -2.0 0 0.0 0 0.0 11 51
23 A 23 CYS C E E AAC - 6 71 -145.7 118.8 -179.7 -168.1 9.7 159.1 71 -2.4 71 -2.2 0 0.0 0 0.0 13 55
24 A 24 MET M E E AAC - 5 70 -110.3 147.0 -178.2 -147.7 8.7 149.5 5 -2.4 5 -2.2 0 0.0 0 0.0 10 46
25 A 25 THR T E E AA - 4 0 -110.8 159.5 -179.5 -127.1 19.7 140.3 69 -2.0 0 0.0 0 0.0 0 0.0 12 44
26 A 26 SER S S e S+ 0 0 -78.3 -18.8 179.5 7.3 92.9 46.4 3 -1.6 0 0.0 0 0.0 0 0.0 8 33
27 A 27 THR T S S S- 0 0 -155.3 164.6 179.9 -64.9 100.1 163.2 0 0.0 0 0.0 0 0.0 0 0.0 8 32
28 A 28 ASP D - 0 0 -54.2 141.7 -179.0 -172.9 34.9 103.2 0 0.0 0 0.0 0 0.0 0 0.0 8 32
29 A 29 ILE I t > T - 0 0 -127.0 21.4 177.4 -112.0 44.1 82.5 68 -1.1 32 -2.1 0 0.0 0 0.0 13 39
30 A 30 ASP D T T 3 TS- 0 0 51.1 38.5 -178.5 -64.5 73.4 31.6 0 0.0 0 0.0 0 0.0 0 0.0 7 29
31 A 31 ASP D T T 3 TS+ 0 0 57.4 26.9 177.7 142.7 94.9 46.1 0 0.0 51 -2.3 0 0.0 33 -1.5 12 38
32 A 32 ASP D e < T + 0 0 -90.8 59.5 -179.1 143.9 24.0 113.4 29 -2.1 91 -2.0 0 0.0 0 0.0 11 48
33 A 33 MET M E E BD - 90 0 -102.6 139.5 -175.7 -172.6 27.0 146.3 31 -1.5 0 0.0 0 0.0 0 0.0 15 57
34 A 34 ASN N E E BD - 89 0 -132.3 147.8 -179.0 -153.1 8.2 161.5 89 -2.0 89 -2.0 0 0.0 0 0.0 14 58
35 A 35 TRP W E E BDE - 88 48 -129.2 140.6 -179.4 -174.3 10.1 169.9 48 -2.3 47 -2.9 0 0.0 48 -1.8 13 63
36 A 36 TYR Y E E BDE - 87 46 -129.4 154.8 177.0 -150.2 14.2 154.4 87 -2.7 87 -2.4 0 0.0 0 0.0 12 56
37 A 37 GLN Q E E BDE - 86 45 -122.8 130.6 179.6 -165.0 16.4 174.2 45 -2.2 45 -2.7 0 0.0 0 0.0 12 55
38 A 38 GLN Q E E BD - 85 0 -126.7 131.1 177.2 -165.2 3.5 167.6 85 -3.0 85 -2.8 0 0.0 0 0.0 12 33
39 A 39 LYS K t > T - 0 0 -103.6 158.5 -175.0 -72.3 44.8 134.3 0 0.0 42 -2.0 0 0.0 0 0.0 10 26
40 A 40 PRO P T T 3 TS+ 0 0 -58.3 133.9 177.5 6.7 117.5 101.2 0 0.0 0 0.0 0 0.0 0 0.0 5 21
41 A 41 GLY G T T 3 TS+ 0 0 74.0 10.0 179.3 95.7 113.3 55.5 0 0.0 0 0.0 0 0.0 0 0.0 4 11
42 A 42 GLU E S t < TS- 0 0 -123.8 159.1 167.3 -107.0 77.0 152.1 39 -2.0 0 0.0 0 0.0 0 0.0 6 16
43 A 43 PRO P - 0 0 -68.1 162.8 171.1 -78.0 56.1 111.4 0 0.0 0 0.0 0 0.0 0 0.0 6 18
44 A 44 PRO P - 0 0 -59.2 141.2 179.6 -135.6 46.8 113.1 0 0.0 0 0.0 0 0.0 0 0.0 8 31
45 A 45 LYS K E E BE - 37 0 -105.6 130.3 -177.5 -117.8 18.6 156.0 37 -2.7 37 -2.2 0 0.0 0 0.0 7 33
46 A 46 PHE F E E BE + 36 0 -70.7 115.2 179.9 159.1 44.2 121.4 0 0.0 0 0.0 0 0.0 0 0.0 10 40
47 A 47 LEU L E E B* + 0 0 -104.5 -41.9 -173.4 21.0 62.7 35.2 35 -2.9 55 -3.2 0 0.0 0 0.0 11 44
48 A 48 ILE I E E BEF - 35 54 -132.9 131.2 174.2 -163.0 66.9 175.6 35 -1.8 35 -2.3 0 0.0 0 0.0 14 45
49 A 49 SER S E E >B F T - 0 53 -108.6 177.0 -179.9 -52.3 44.8 127.9 53 -2.4 53 -1.7 0 0.0 0 0.0 13 41
50 A 50 GLU E T T 4 TS+ 0 0 -41.9 135.1 -178.6 37.8 123.1 92.1 0 0.0 0 0.0 0 0.0 0 0.0 10 41
51 A 51 GLY G T T 4 TS- 0 0 84.6 26.6 177.0 -85.1 125.2 40.8 31 -2.3 0 0.0 0 0.0 0 0.0 7 33
52 A 52 ASN N T T 4 TS+ 0 0 42.5 51.4 -177.7 153.2 81.1 33.8 0 0.0 0 0.0 0 0.0 0 0.0 13 42
53 A 53 THR T E E T - 0 0 -67.4 148.0 174.9 -93.3 41.3 117.6 47 -3.2 58 -2.0 0 0.0 0 0.0 9 26
56 A 56 PRO P T T 3 TS+ 0 0 -63.4 140.8 -176.1 29.8 114.2 110.9 0 0.0 0 0.0 0 0.0 0 0.0 4 19
57 A 57 GLY G T T 3 TS+ 0 0 93.6 -14.9 -176.2 119.9 90.4 80.7 0 0.0 0 0.0 0 0.0 0 0.0 4 17
58 A 58 VAL V S t < TS- 0 0 -86.8 137.9 178.1 -101.4 74.7 130.3 55 -2.0 0 0.0 0 0.0 0 0.0 8 31
59 A 59 PRO P t > T - 0 0 -50.6 139.2 -179.6 -125.5 24.3 106.5 0 0.0 62 -1.9 0 0.0 0 0.0 5 29
60 A 60 SER S T T 3 TS+ 0 0 -69.1 -5.5 177.2 81.7 100.7 55.4 0 0.0 0 0.0 0 0.0 0 0.0 6 26
61 A 61 ARG R T e 3 TS+ 0 0 -71.6 -15.3 176.4 81.5 79.6 45.8 0 0.0 76 -2.5 0 0.0 0 0.0 9 35
62 A 62 PHE F E E AG < T + 75 0 -90.0 138.1 176.6 159.6 59.4 138.7 59 -1.9 0 0.0 0 0.0 0 0.0 11 47
63 A 63 SER S E E AG - 74 0 -145.1 166.9 171.6 -162.2 19.8 157.9 74 -2.4 74 -2.4 0 0.0 0 0.0 12 44
64 A 64 SER S E E AG + 73 0 -145.4 161.9 176.4 168.2 12.0 165.6 0 0.0 0 0.0 0 0.0 0 0.0 11 48
65 A 65 SER S E E AG + 72 0 -158.1 -179.5 178.9 95.2 20.9 159.2 72 -2.3 72 -2.8 0 0.0 0 0.0 8 41
66 A 66 GLY G E E AG - 71 0 111.0 161.4 178.6 -148.2 36.6 105.0 0 0.0 0 0.0 0 0.0 0 0.0 10 38
67 A 67 THR T E E AG > T + 70 0 -152.0 172.2 175.0 22.3 62.8 157.9 70 -0.9 70 -2.0 0 0.0 69 -0.7 8 34
68 A 68 GLY G T T 3 TS- 0 0 70.7 -110.7 180.0 -27.3 129.8 123.5 0 0.0 29 -1.1 0 0.0 0 0.0 10 31
69 A 69 THR T T e 3 TS+ 0 0 -118.4 10.3 -167.8 82.0 122.2 77.3 67 -0.7 25 -2.0 0 0.0 71 -0.6 11 41
70 A 70 ASP D E E ACG< T + 24 67 -132.7 104.1 -173.5 170.7 53.9 153.3 67 -2.0 67 -0.9 0 0.0 0 0.0 10 39
71 A 71 PHE F E E ACG - 23 66 -121.9 149.8 -176.1 -163.7 12.1 148.9 23 -2.2 23 -2.4 69 -0.6 0 0.0 13 54
72 A 72 VAL V E E ACG - 22 65 -132.8 145.1 175.3 -165.9 6.2 165.8 65 -2.8 65 -2.3 0 0.0 0 0.0 11 51
73 A 73 PHE F E E ACG - 21 64 -128.0 135.2 178.9 -176.2 16.8 173.9 21 -2.7 21 -2.6 0 0.0 0 0.0 12 65
74 A 74 THR T E E ACG - 20 63 -135.5 150.0 172.3 -157.7 22.2 163.6 63 -2.4 63 -2.4 0 0.0 76 -0.5 12 53
75 A 75 ILE I E E ACG - 19 62 -121.6 118.7 173.8 -158.6 16.5 176.9 19 -1.9 19 -2.4 0 0.0 0 0.0 11 49
76 A 76 GLU E S e S+ 0 0 -86.7 147.3 173.0 9.4 78.8 141.1 61 -2.5 0 0.0 74 -0.5 0 0.0 10 31
77 A 77 ASN N S S S- 0 0 52.2 55.4 -179.0 -146.5 91.6 21.7 0 0.0 0 0.0 0 0.0 0 0.0 9 27
78 A 78 THR T - 0 0 -59.2 141.6 -179.7 -156.5 12.2 101.9 17 -2.0 16 -3.5 0 0.0 0 0.0 14 35
79 A 79 LEU L g > T - 0 0 -114.3 162.0 179.8 -107.6 30.2 142.2 0 0.0 82 -2.1 0 0.0 0 0.0 8 28
80 A 80 SER S G G > TS+ 0 0 -59.1 -34.3 177.3 66.1 115.7 29.5 0 0.0 83 -1.7 0 0.0 0 0.0 7 28
81 A 81 GLU E G G 3 TS+ 0 0 -64.6 -6.5 179.5 74.2 85.9 56.8 0 0.0 0 0.0 0 0.0 0 0.0 4 31
82 A 82 ASP D G G < T + 0 0 -89.4 5.0 176.1 125.1 64.4 67.7 79 -2.1 0 0.0 0 0.0 0 0.0 8 48
83 A 83 VAL V g < T + 0 0 -61.5 134.6 178.5 83.7 42.2 116.5 80 -1.7 0 0.0 0 0.0 0 0.0 9 42
84 A 84 GLY G E E B H S- 0 104 161.9 -172.8 177.4 -61.7 80.8 164.4 104 -1.5 104 -3.0 0 0.0 0 0.0 11 42
85 A 85 ASP D E E BDH - 38 103 -104.2 132.4 -177.8 -151.9 42.4 153.2 38 -2.8 38 -3.0 0 0.0 0 0.0 11 48
86 A 86 TYR Y E E BDH - 37 102 -110.5 131.0 -175.3 -170.7 13.6 155.2 102 -2.7 102 -1.4 0 0.0 0 0.0 12 57
87 A 87 TYR Y E E BD - 36 0 -122.9 143.2 173.7 -150.4 12.8 159.9 36 -2.4 36 -2.7 0 0.0 0 0.0 14 60
88 A 88 CYS C E E BD - 35 0 -106.7 156.4 -176.7 -171.9 15.2 143.6 0 0.0 99 -2.2 0 0.0 0 0.0 15 64
89 A 89 LEU L E E BDI - 34 98 -147.5 132.4 172.8 -146.3 15.1 171.7 34 -2.0 34 -2.0 0 0.0 0 0.0 12 62
90 A 90 GLN Q E E BDI + 33 97 -100.6 138.9 178.0 179.0 14.1 150.6 97 -2.6 97 -0.9 0 0.0 0 0.0 13 53
91 A 91 SER S e + 0 0 -122.9 21.3 178.5 99.6 54.8 86.3 32 -2.0 0 0.0 0 0.0 0 0.0 12 40
92 A 92 PHE F S S S+ 0 0 -70.8 -45.7 -177.0 16.3 90.7 29.1 0 0.0 0 0.0 0 0.0 0 0.0 9 33
93 A 93 ASN N S S S- 0 0 -132.5 154.4 173.1 -88.9 86.6 163.2 0 0.0 0 0.0 0 0.0 0 0.0 9 25
94 A 94 VAL V S S S+ 0 0 -89.8 138.8 -1.5 62.8 105.0 139.5 0 0.0 0 0.0 0 0.0 0 0.0 7 19
95 A 95 PRO P S S S- 0 0 -66.6 135.8 175.4 -146.4 89.9 57.2 0 0.0 0 0.0 0 0.0 0 0.0 6 20
96 A 96 LEU L - 0 0 -69.6 140.4 -175.6 -159.6 22.5 127.2 0 0.0 0 0.0 0 0.0 0 0.0 9 31
97 A 97 THR T E E BI - 90 0 -134.4 147.8 -175.1 -158.7 12.6 165.0 90 -0.9 90 -2.6 0 0.0 0 0.0 12 34
98 A 98 PHE F E E BI - 89 0 -117.5 150.0 166.0 -122.8 21.4 147.0 0 0.0 0 0.0 0 0.0 0 0.0 10 47
99 A 99 GLY G e - 0 0 -77.0 167.5 -179.7 -112.3 39.0 119.5 88 -2.2 0 0.0 0 0.0 0 0.0 12 46
100 A 100 CYS C - 0 0 -98.4 28.9 168.1 -96.0 60.5 81.2 0 0.0 0 0.0 0 0.0 0 0.0 8 35
101 A 101 GLY G - 0 0 93.6 151.0 170.8 -114.9 17.7 79.8 0 0.0 0 0.0 0 0.0 0 0.0 10 46
102 A 102 THR T E E B H - 0 86 -121.9 128.3 -178.5 -136.3 31.6 176.0 86 -1.4 86 -2.7 0 0.0 104 -0.5 14 44
103 A 103 LYS K E E BbH - 10 85 -88.7 124.2 178.4 -160.8 19.8 139.7 9 -2.3 11 -2.3 0 0.0 0 0.0 10 41
104 A 104 LEU L E E BbH + 11 84 -113.7 130.5 174.1 173.8 13.0 158.3 84 -3.0 84 -1.5 102 -0.5 0 0.0 13 44
105 A 105 GLU E E E Bb 12 0 -125.6 152.9 -179.1 999.9 999.9 155.7 11 -2.0 13 -2.5 0 0.0 0 0.0 8 34
106 A 106 ILE I 0 0 -120.4 999.9 999.9 999.9 999.9 161.4 0 0.0 0 0.0 0 0.0 0 0.0 10 28
1i8kA.pdb
1I8K IMMUNE SYSTEM MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEE SEEE TT EEEEEEESS TT EEEEEE TTS EEEEETTTEE TTS TTEEEEEETTEEEEEESS GGG EEEEEEE SSSS EE Kabs/Sand
chirality -----+----+--++---+-----+----++-------++----++--+-+---++--+++-++-+-++-----+---++++------+++-+------ chirality
bends S S SS SS SS SSS SSS SSS SS SS SS SS S SSSS bends
turns TTTT TTTT TTTT TTTTT TTTTTTTT TTTT TTTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33<>33< >33< >>3<< 3-turns
bridge-2 CCCCCC EEE FF GGGGGG HHH II bridge-2
bridge-1 AAAA bbb AAAA DDDDDD EE*E FF GGGGGG CCCCCC DDDDDD II bridge-1
sheets AAAA BBB AAAAAAA BBBBBB BBBBB BB AAAAAA AAAAAA BBBBBBB BB sheets
4-turns >444< 4-turns
summary eEEEE eEEEetTTt EEEEEEEeS tTTeEEEEEEtTTt EEEEETTTEEeTTttTeEEEEEETeEEEEEEeS gGGGgEEEEEEEeSSSS EEe summary
sequence DIELTQSPASLSVATGEKVTIRCMTSTDIDDDMNWYQQKPGEPPKFLISEGNTLRPGVPSRFSSSGTGTDFVFTIENTLSEDVGDYYCLQSFNVPLTFGC sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEE Kabs/Sand
chirality ---+ chirality
bends bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 HHH bridge-2
bridge-1 bbb bridge-1
sheets BBBB sheets
4-turns 4-turns
summary EEEE summary
sequence GTKLEI sequence