Secondary structure calculation program - copyright by David Keith Smith, 1989
1hssA.pdb
1HSS CEREAL INHIBITOR MOL_ID: 1; MOL_ID: 1;
Sequence length - 111
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 5 MET M 0 0 999.9 164.2 174.9 999.9 999.9 999.9 0 0.0 3 -0.8 0 0.0 0 0.0 2 23
2 A 6 CYS C - 0 0 -98.6 102.5 -176.3 -151.2 999.9 153.3 0 0.0 0 0.0 0 0.0 0 0.0 9 30
3 A 7 TYR Y t > > T - 0 0 -82.9 119.9 169.7 -120.6 15.9 132.4 1 -0.8 7 -3.0 0 0.0 6 -2.0 7 24
4 A 8 PRO P T T 4 3 TS+ 0 0 -48.0 124.5 -178.9 29.6 101.1 112.7 0 0.0 0 0.0 0 0.0 0 0.0 10 28
5 A 9 GLY G T T 4 3 TS+ 0 0 102.9 -19.7 173.4 38.2 129.3 83.4 8 -1.8 0 0.0 0 0.0 0 0.0 7 25
6 A 10 GLN Q T T 4 < TS+ 0 0 -129.2 -41.1 170.1 45.9 112.6 48.1 3 -2.0 0 0.0 0 0.0 0 0.0 7 21
7 A 11 ALA A S t < TS- 0 0 -67.1 -27.1 176.1 0.0 137.7 37.8 3 -3.0 0 0.0 0 0.0 0 0.0 10 30
8 A 12 PHE F S S S- 0 0 -156.0 150.6 174.5 -94.8 88.3 166.7 0 0.0 5 -1.8 0 0.0 0 0.0 12 36
9 A 13 GLN Q - 0 0 -61.5 143.6 171.5 -108.5 50.9 113.4 0 0.0 0 0.0 0 0.0 0 0.0 9 33
10 A 14 VAL V S S S+ 0 0 -121.7 140.1 -2.2 52.1 105.5 160.8 0 0.0 0 0.0 0 0.0 0 0.0 7 33
11 A 15 PRO P S S S- 0 0 -61.0 138.2 -165.8 -125.7 108.5 51.5 0 0.0 0 0.0 0 0.0 0 0.0 8 33
12 A 16 ALA A - 0 0 -73.6 138.8 169.0 -12.9 66.3 110.0 0 0.0 0 0.0 0 0.0 0 0.0 10 48
13 A 17 LEU L t > > T - 0 0 45.1 61.8 177.4 -176.8 61.2 41.9 0 0.0 16 -1.6 0 0.0 17 -0.8 14 48
14 A 18 PRO P T T 4 > TS+ 0 0 -52.7 -38.8 -175.8 54.0 82.4 31.4 0 0.0 17 -0.7 0 0.0 0 0.0 9 42
15 A 19 ALA A T h > 3 TS+ 0 0 -74.0 -19.1 -176.9 55.6 103.6 47.9 0 0.0 19 -0.6 0 0.0 0 0.0 10 43
16 A 20 CYS C H H > < TS+ 0 0 -88.9 -14.8 -175.8 74.3 89.7 49.0 13 -1.6 20 -2.5 0 0.0 0 0.0 12 58
17 A 21 ARG R H H X < TS+ 0 0 -69.0 -41.7 173.8 44.2 98.9 20.2 13 -0.8 21 -1.8 14 -0.7 0 0.0 10 55
18 A 22 PRO P H H > TS+ 0 0 -68.9 -32.9 174.0 55.2 111.7 30.2 0 0.0 22 -1.5 0 0.0 0 0.0 9 46
19 A 23 LEU L H H X TS+ 0 0 -58.6 -52.0 -179.9 49.1 107.3 18.4 15 -0.6 23 -2.8 0 0.0 0 0.0 12 50
20 A 24 LEU L H H X TS+ 0 0 -58.7 -37.6 176.8 52.9 109.0 30.0 16 -2.5 24 -2.2 0 0.0 0 0.0 12 63
21 A 25 ARG R H H < TS+ 0 0 -69.3 -33.3 171.0 43.1 113.4 35.1 17 -1.8 0 0.0 0 0.0 0 0.0 11 46
22 A 26 LEU L H H < >>TS+ 0 0 -72.6 -48.4 -180.0 46.8 116.6 25.1 18 -1.5 27 -2.2 0 0.0 25 -0.8 11 38
23 A 27 GLN Q H H < >5TS+ 0 0 -62.7 -38.8 -170.2 68.9 97.9 31.9 19 -2.8 26 -1.9 0 0.0 0 0.0 11 41
24 A 28 CYS C T h < 35TS+ 0 0 -69.6 -11.2 165.2 32.3 111.4 44.1 20 -2.2 0 0.0 0 0.0 0 0.0 13 37
25 A 29 ASN N T T <5TS- 0 0 -120.7 18.6 170.4 -105.0 118.0 82.1 22 -0.8 0 0.0 0 0.0 0 0.0 9 27
26 A 30 GLY G T T <5T + 0 0 76.9 21.1 176.8 157.2 62.9 47.8 23 -1.9 0 0.0 0 0.0 0 0.0 6 28
27 A 31 SER S t > T - 0 0 -61.5 144.5 -179.1 -121.4 20.9 117.0 0 0.0 34 -1.9 0 0.0 33 -0.7 6 23
31 A 35 GLU E H H > 3 TS+ 0 0 -58.8 -32.6 176.8 60.5 109.7 29.7 0 0.0 35 -3.1 0 0.0 0 0.0 6 22
32 A 36 ALA A H H > 3 TS+ 0 0 -63.2 -39.6 -178.7 45.1 105.5 29.9 0 0.0 36 -1.9 0 0.0 0 0.0 6 21
33 A 37 VAL V H H > < TS+ 0 0 -80.2 -30.4 167.5 48.7 114.2 25.1 30 -0.7 37 -1.8 0 0.0 0 0.0 12 28
34 A 38 LEU L H H X TS+ 0 0 -59.7 -52.0 -176.8 50.7 112.2 10.0 30 -1.9 38 -2.7 0 0.0 0 0.0 12 38
35 A 39 ARG R H H X TS+ 0 0 -54.9 -43.9 -175.5 47.9 110.0 29.9 31 -3.1 39 -2.3 0 0.0 0 0.0 8 31
36 A 40 ASP D H H X TS+ 0 0 -74.1 -33.3 172.0 50.0 111.7 28.0 32 -1.9 40 -1.8 0 0.0 0 0.0 10 30
37 A 41 CYS C H H X TS+ 0 0 -65.2 -48.6 -179.6 45.5 113.0 16.5 33 -1.8 41 -2.2 0 0.0 0 0.0 13 47
38 A 42 CYS C H H X TS+ 0 0 -63.4 -39.9 174.0 57.4 108.6 31.6 34 -2.7 42 -3.1 0 0.0 0 0.0 11 46
39 A 43 GLN Q H H X TS+ 0 0 -53.7 -48.5 172.2 46.1 108.9 25.0 35 -2.3 43 -1.0 0 0.0 0 0.0 8 36
40 A 44 GLN Q H H < TS+ 0 0 -61.8 -43.7 173.5 47.7 114.1 26.7 36 -1.8 0 0.0 0 0.0 0 0.0 10 44
41 A 45 LEU L H H < > TS+ 0 0 -62.4 -39.9 -177.5 62.3 104.3 23.3 37 -2.2 44 -1.5 0 0.0 0 0.0 11 54
42 A 46 ALA A H H < 3 TS+ 0 0 -58.2 -32.2 -178.9 55.4 99.1 35.5 38 -3.1 0 0.0 0 0.0 0 0.0 8 38
43 A 47 HIS H T h < 3 TS+ 0 0 -77.3 -20.9 176.7 81.3 92.8 48.1 39 -1.0 0 0.0 0 0.0 0 0.0 6 36
44 A 48 ILE I S t < TS- 0 0 -84.6 143.9 -177.6 -104.0 92.0 130.1 41 -1.5 0 0.0 0 0.0 0 0.0 11 44
45 A 49 SER S t > > T - 0 0 -66.6 156.8 176.0 -108.6 26.6 109.7 0 0.0 48 -1.7 0 0.0 49 -1.2 9 40
46 A 50 GLU E T T 4 3 TS+ 0 0 -49.1 -33.8 -177.0 54.8 120.1 41.5 0 0.0 91 -2.1 0 0.0 0 0.0 9 42
47 A 51 TRP W T T 4 3 TS+ 0 0 -75.5 -25.0 -170.3 35.1 115.1 44.3 0 0.0 0 0.0 0 0.0 0 0.0 11 40
48 A 52 CYS C T h > < TS+ 0 0 -116.4 -0.1 -178.9 95.1 86.3 65.9 45 -1.7 52 -2.6 0 0.0 0 0.0 12 48
49 A 53 ARG R H H X TS+ 0 0 -61.9 -40.7 175.7 45.1 91.0 25.2 45 -1.2 53 -1.8 0 0.0 0 0.0 12 61
50 A 54 CYS C H H > TS+ 0 0 -70.2 -33.8 172.4 54.3 111.6 38.4 0 0.0 54 -2.2 0 0.0 0 0.0 12 66
51 A 55 GLY G H H > TS+ 0 0 -64.0 -44.1 170.2 50.5 106.3 26.6 0 0.0 55 -2.3 0 0.0 0 0.0 9 58
52 A 56 ALA A H H X TS+ 0 0 -56.4 -42.4 178.7 47.7 112.8 25.3 48 -2.6 56 -2.0 0 0.0 0 0.0 13 60
53 A 57 LEU L H H X TS+ 0 0 -68.4 -42.7 175.3 50.9 110.0 27.4 49 -1.8 57 -2.4 0 0.0 0 0.0 13 72
54 A 58 TYR Y H H X TS+ 0 0 -57.4 -48.7 176.7 49.0 111.5 18.5 50 -2.2 58 -2.6 0 0.0 0 0.0 11 56
55 A 59 SER S H H X TS+ 0 0 -56.9 -46.9 176.6 49.9 111.3 29.5 51 -2.3 59 -2.4 0 0.0 0 0.0 11 52
56 A 60 MET M H H X TS+ 0 0 -57.5 -52.1 179.6 45.2 112.8 18.7 52 -2.0 60 -2.2 0 0.0 0 0.0 13 57
57 A 61 LEU L H H X TS+ 0 0 -60.4 -44.8 176.6 51.3 112.8 31.6 53 -2.4 61 -2.1 0 0.0 0 0.0 10 59
58 A 62 ASP D H H X TS+ 0 0 -59.9 -48.3 173.1 48.8 110.5 17.5 54 -2.6 62 -2.5 0 0.0 0 0.0 9 42
59 A 63 SER S H H X TS+ 0 0 -56.0 -44.8 179.3 52.4 109.7 28.2 55 -2.4 63 -1.5 0 0.0 0 0.0 9 37
60 A 64 MET M H H X TS+ 0 0 -60.6 -41.1 177.8 41.5 114.8 21.4 56 -2.2 64 -2.5 0 0.0 0 0.0 10 39
61 A 65 TYR Y H H < TS+ 0 0 -73.8 -33.3 -177.7 52.2 113.8 36.0 57 -2.1 0 0.0 0 0.0 0 0.0 9 34
62 A 66 LYS K H H < TS+ 0 0 -82.7 -18.4 167.3 38.5 117.0 50.4 58 -2.5 0 0.0 0 0.0 0 0.0 6 19
63 A 67 GLU E H H < T 0 0 -87.4 -45.5 -178.9 999.9 999.9 32.6 59 -1.5 0 0.0 0 0.0 0 0.0 6 18
64!A 68 HIS H h < T 0 0 30.8 999.9 999.9 999.9 999.9 64.8 60 -2.5 0 0.0 0 0.0 0 0.0 7 22
65!A 78 GLY G 0 0 999.9 162.4 -177.3 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 21
66 A 79 ALA A + 0 0 -69.3 -23.8 -175.4 43.6 999.9 36.7 0 0.0 0 0.0 0 0.0 0 0.0 7 31
67 A 80 PHE F S t > TS- 0 0 -130.5 92.8 -172.3 -148.7 81.0 148.6 0 0.0 70 -1.6 0 0.0 0 0.0 10 35
68 A 81 PRO P T T 3 TS- 0 0 -69.8 122.5 179.7 -1.0 83.2 116.1 0 0.0 0 0.0 0 0.0 0 0.0 6 26
69 A 82 ARG R T T 3 TS+ 0 0 74.5 15.4 177.0 122.9 107.6 58.0 0 0.0 0 0.0 0 0.0 0 0.0 5 22
70 A 83 CYS C t < T - 0 0 -113.6 142.3 174.6 -129.4 58.6 150.3 67 -1.6 0 0.0 0 0.0 0 0.0 10 29
71 A 84 ARG R h > T - 0 0 -83.7 138.0 177.1 -125.5 21.0 128.6 0 0.0 75 -2.8 0 0.0 0 0.0 9 27
72 A 85 ARG R H H > TS+ 0 0 -44.1 -49.0 -176.6 50.4 109.4 31.6 0 0.0 76 -1.9 0 0.0 0 0.0 6 33
73 A 86 GLU E H H > TS+ 0 0 -63.5 -45.5 -177.8 42.8 113.2 25.4 0 0.0 77 -1.7 0 0.0 0 0.0 6 31
74 A 87 VAL V H H > TS+ 0 0 -75.1 -30.2 174.0 61.4 108.7 28.3 0 0.0 78 -2.7 0 0.0 0 0.0 9 34
75 A 88 VAL V H H X TS+ 0 0 -57.5 -50.7 -175.0 38.2 109.9 18.5 71 -2.8 79 -2.6 0 0.0 0 0.0 12 46
76 A 89 LYS K H H X TS+ 0 0 -80.0 -23.3 169.7 53.5 115.8 31.6 72 -1.9 80 -1.8 0 0.0 0 0.0 13 51
77 A 90 LEU L H H < TS+ 0 0 -68.9 -38.4 177.5 47.4 111.1 31.3 73 -1.7 0 0.0 0 0.0 0 0.0 10 42
78 A 91 THR T H H X > TS+ 0 0 -69.0 -46.0 175.1 49.2 111.2 16.2 74 -2.7 81 -1.6 0 0.0 82 -0.5 11 49
79 A 92 ALA A H H < > TS+ 0 0 -58.6 -38.2 -179.4 59.6 106.0 25.2 75 -2.6 82 -1.1 0 0.0 0 0.0 12 64
80 A 93 ALA A T h < 3 TS+ 0 0 -65.0 -17.8 -173.4 38.9 111.7 50.3 76 -1.8 102 -2.7 0 0.0 0 0.0 15 55
81 A 94 SER S T h > < TS+ 0 0 -124.1 15.1 177.5 102.2 78.5 72.1 78 -1.6 85 -2.3 0 0.0 0 0.0 11 51
82 A 95 ILE I H H X < TS+ 0 0 -64.4 -29.5 177.3 55.8 85.3 25.1 79 -1.1 86 -2.3 78 -0.5 0 0.0 10 62
83 A 96 THR T H H 4 >TS+ 0 0 -72.7 -34.2 168.3 50.4 106.1 23.5 0 0.0 88 -2.9 0 0.0 0 0.0 16 56
84 A 97 ALA A H H 4 >5TS+ 0 0 -68.3 -44.6 179.1 50.9 108.0 23.0 100 -0.6 87 -1.4 0 0.0 0 0.0 10 40
85 A 98 VAL V H H < 35TS+ 0 0 -66.2 -28.2 170.6 48.3 112.3 22.1 81 -2.3 0 0.0 0 0.0 0 0.0 7 41
86 A 99 CYS C T h < 35TS- 0 0 -79.1 -5.1 -173.8 -126.9 111.2 57.7 82 -2.3 0 0.0 0 0.0 0 0.0 8 43
87 A 100 ARG R T T <5T + 0 0 53.8 42.1 179.6 144.4 61.2 31.0 84 -1.4 0 0.0 0 0.0 0 0.0 7 32
88 A 101 LEU L t TS- 0 0 -166.2 -158.0 -170.8 -45.1 83.7 160.0 97 -0.5 96 -2.7 0 0.0 0 0.0 7 26
94 A 107 ALA A T T 3 TS+ 0 0 -60.0 -24.9 174.5 69.3 119.1 45.4 0 0.0 0 0.0 0 0.0 0 0.0 6 17
95 A 108 SER S T T 3 TS- 0 0 -58.4 -31.0 -173.2 -121.7 108.0 34.2 0 0.0 0 0.0 0 0.0 0 0.0 5 11
96 A 109 GLY G t < T + 0 0 88.7 9.3 170.5 163.9 53.5 54.5 93 -2.7 0 0.0 0 0.0 0 0.0 7 20
97 A 110 ASP D e - 0 0 -56.1 124.2 179.9 -140.3 28.1 119.3 0 0.0 92 -3.9 0 0.0 93 -0.5 8 18
98 A 111 GLY G E E AA + 91 0 -90.8 160.5 173.4 151.4 31.3 120.9 0 0.0 0 0.0 0 0.0 0 0.0 8 26
99 A 112 ALA A E E AA - 90 0 -163.6 -177.0 175.5 -127.0 44.5 159.9 90 -1.7 90 -2.5 0 0.0 0 0.0 9 32
100 A 113 TYR Y S S S+ 0 0 -118.1 12.3 -158.4 69.3 86.7 76.3 0 0.0 84 -0.6 0 0.0 0 0.0 11 38
101 A 114 VAL V S S S- 0 0 -146.4 138.9 -175.5 -132.3 72.8 153.5 0 0.0 103 -0.7 0 0.0 0 0.0 11 42
102 A 115 CYS C h > > T - 0 0 -105.1 97.2 -176.2 -179.6 17.9 139.9 80 -2.7 106 -1.7 0 0.0 105 -0.6 13 49
103 A 116 LYS K H H > 3 TS+ 0 0 -67.8 -28.4 175.1 59.1 82.5 38.2 101 -0.7 107 -1.0 0 0.0 0 0.0 8 41
104 A 117 ASP D H H 4 3 TS+ 0 0 -65.0 -38.0 175.9 46.2 108.0 21.3 0 0.0 0 0.0 0 0.0 0 0.0 11 41
105 A 118 VAL V H H 4 X TS+ 0 0 -72.4 -36.2 175.7 57.0 107.4 33.7 102 -0.6 108 -1.1 0 0.0 0 0.0 15 46
106 A 119 ALA A H H < 3 TS+ 0 0 -65.2 -22.2 -179.7 48.9 108.5 41.9 102 -1.7 0 0.0 0 0.0 0 0.0 11 39
107 A 120 ALA A T h X > TS+ 0 0 -102.1 6.3 175.1 178.7 95.5 73.5 103 -1.0 110 -1.9 0 0.0 111 -0.7 9 28
108 A 121 TYR Y T T 4 < T + 0 0 -45.8 137.6 13.3 29.7 57.1 100.1 105 -1.1 0 0.0 0 0.0 0 0.0 9 34
109 A 122 PRO P T T 4 3 TS+ 0 0 -98.7 20.1 -179.7 38.0 130.8 154.4 0 0.0 0 0.0 0 0.0 0 0.0 6 29
110 A 123 ASP D T T 4 < T 0 0 -92.1 -77.2 -178.9 999.9 999.9 22.9 107 -1.9 0 0.0 0 0.0 0 0.0 5 22
111 A 124 ALA A t < T 0 0 -73.9 999.9 999.9 999.9 999.9 16.8 107 -0.7 0 0.0 0 0.0 0 0.0 8 24
1hssA.pdb
1HSS CEREAL INHIBITOR MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand TTTSS SS TTHHHHHHHHTTT HHHHHHHHHHHHTS TTTHHHHHHHHHHHHHHH STT HHHHHHHHTTHHHHTT EE STT EES Kabs/Sand
chirality --+++---+---+++++++++++-+----+++++++++++++--+++++++++++++++++ +--+--++++++++++++++-+------+-+-+-+ chirality
bends SSSSS SS SSSSSSSSSSSS SSSSSSSSSSSSSS SSSSSSSSSSSSSSSSS SSS SSSSSSSSSSSSSSS SSS S bends
turns TTTTT TTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTT TTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >>3<< >>3<< >33< >33<>33< >33< >>3<< >33< >33< 3-turns
bridge-2 bridge-2
bridge-1 AA AA bridge-1
sheets AA AA sheets
4-turns >444< >4>>X>XX<<<< >>>>XXXXXX<<<< >44>X>>XXXXXXXXX<<<< >>>>XXX44<< 4-turns
summary tTTTtS SS tThHHHHHHHHhTTt hHHHHHHHHHHHHhttTThHHHHHHHHHHHHHHHh tTTthHHHHHHHHhhHHHHhTt EEetTTteEES summary
sequence MCYPGQAFQVPALPACRPLLRLQCNGSQVPEAVLRDCCQQLAHISEWCRCGALYSMLDSMYKEHGAFPRCRREVVKLTAASITAVCRLPIVVDASGDGAY sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand S HHHHTTTT Kabs/Sand
chirality --+++++++ chirality
bends S SSSSS S bends
turns TTTTTTTTTT turns
5-turns 5-turns
3-turns >33X3><3< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >>44