Secondary structure calculation program - copyright by David Keith Smith, 1989
1kefA.pdb
1KEF PROTEIN BINDING MOL_ID: 1; MOL_ID: 1;
Sequence length - 93
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 GLU E 0 0 999.9 -65.4 178.1 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 18
2 A 2 TYR Y - 0 0 -126.3 128.0 172.2 -169.0 999.9 175.2 0 0.0 4 -0.5 0 0.0 0 0.0 7 24
3 A 3 GLU E E E AA - 87 0 -116.1 88.7 169.8 -171.2 8.6 144.9 87 -0.8 87 -2.0 0 0.0 5 -0.6 9 30
4 A 4 GLU E E E AA - 86 0 -76.5 115.8 -173.5 -164.5 5.3 136.0 2 -0.5 6 -0.8 0 0.0 0 0.0 8 34
5 A 5 ILE I E E AA - 85 0 -112.1 92.2 180.0 -158.8 3.4 147.2 85 -1.7 85 -1.5 3 -0.6 7 -0.8 9 42
6 A 6 THR T E E AA + 84 0 -77.9 107.2 179.2 166.3 24.7 129.5 4 -0.8 0 0.0 0 0.0 0 0.0 9 37
7 A 7 LEU L E E AA - 83 0 -108.6 175.6 170.8 -126.8 26.9 123.6 83 -2.3 83 -1.4 5 -0.8 0 0.0 12 43
8 A 8 GLU E - 0 0 -107.9 179.6 163.6 -101.8 30.0 123.9 0 0.0 0 0.0 0 0.0 0 0.0 10 35
9 A 9 ARG R + 0 0 -62.5 -46.4 -176.6 172.6 50.2 27.2 0 0.0 11 -1.3 0 0.0 0 0.0 13 36
10 A 10 GLY G - 0 0 70.5 -89.2 169.1 -48.0 56.3 122.3 0 0.0 0 0.0 0 0.0 0 0.0 10 29
11 A 11 ASN N S S S+ 0 0 -163.8 161.5 169.4 5.2 101.6 161.0 42 -2.6 0 0.0 9 -1.3 0 0.0 8 25
12 A 12 SER S S S S- 0 0 70.2 -139.6 173.4 -30.3 111.6 108.9 0 0.0 0 0.0 0 0.0 0 0.0 7 27
13 A 13 GLY G S S S- 0 0 -73.6 -96.9 176.0 -65.1 100.7 28.1 0 0.0 0 0.0 0 0.0 0 0.0 7 34
14 A 14 LEU L - 0 0 -121.6 -72.2 -164.3 -116.3 50.1 51.8 0 0.0 0 0.0 0 0.0 0 0.0 11 49
15 A 15 GLY G S e S+ 0 0 151.9 -63.0 173.5 65.5 86.8 105.3 0 0.0 39 -1.4 0 0.0 0 0.0 13 41
16 A 16 PHE F E E BB S- 38 0 -90.2 146.9 167.6 -117.7 81.5 133.5 0 0.0 0 0.0 0 0.0 0 0.0 10 48
17 A 17 SER S E E BB - 37 0 -78.2 125.1 175.9 -155.2 32.7 136.1 37 -1.9 36 -2.9 0 0.0 37 -0.6 9 40
18 A 18 ILE I E E BB - 35 0 -101.9 150.0 175.3 -124.2 11.5 139.6 0 0.0 20 -0.6 0 0.0 0 0.0 10 55
19 A 19 ALA A E E BB - 34 0 -93.4 124.0 165.0 -147.1 20.8 147.0 34 -1.1 34 -0.5 0 0.0 0 0.0 13 45
20 A 20 GLY G + 0 0 -75.6 168.5 -178.5 171.0 20.9 109.8 18 -0.6 26 -1.6 0 0.0 27 -0.8 17 40
21 A 21 GLY G + 0 0 -143.1 -61.8 179.4 50.5 67.4 61.4 0 0.0 0 0.0 0 0.0 0 0.0 16 34
22 A 22 THR T S S S+ 0 0 -61.5 -24.8 -179.1 8.6 134.0 44.4 31 -0.8 0 0.0 0 0.0 0 0.0 11 30
23 A 23 ASP D S S S+ 0 0 -123.6 -53.9 177.3 26.4 140.5 46.7 0 0.0 0 0.0 0 0.0 0 0.0 8 27
24 A 24 ASN N S S S- 0 0 -116.6 88.4 173.4 -151.8 74.4 143.2 0 0.0 26 -1.3 0 0.0 0 0.0 9 26
25 A 25 PRO P + 0 0 -60.3 91.0 168.7 165.6 25.9 113.6 0 0.0 0 0.0 0 0.0 0 0.0 10 28
26 A 26 HIS H S S S+ 0 0 -68.6 -42.7 169.5 49.0 71.1 28.2 20 -1.6 0 0.0 24 -1.3 0 0.0 7 31
27 A 27 ILE I S S S- 0 0 -92.1 146.8 170.8 -136.3 83.1 139.4 20 -0.8 29 -0.8 0 0.0 0 0.0 9 30
28 A 28 GLY G S S S+ 0 0 -100.3 76.2 178.9 57.1 86.7 132.5 0 0.0 0 0.0 0 0.0 0 0.0 5 21
29 A 29 ASP D S S S- 0 0 -159.0 -62.2 -171.0 -3.8 103.6 77.7 27 -0.8 0 0.0 0 0.0 0 0.0 4 21
30 A 30 ASP D - 0 0 -144.8 164.1 174.4 -106.0 61.9 156.9 0 0.0 0 0.0 0 0.0 0 0.0 6 28
31 A 31 PRO P S S S+ 0 0 -74.2 -5.0 173.8 115.0 80.5 57.4 0 0.0 22 -0.8 0 0.0 0 0.0 12 32
32 A 32 SER S S S S- 0 0 -61.0 160.2 -169.5 -104.3 77.2 97.2 0 0.0 34 -0.8 0 0.0 0 0.0 15 43
33 A 33 ILE I E E B C - 0 56 -100.2 103.6 -172.3 -172.4 38.3 142.6 56 -0.9 56 -2.7 0 0.0 35 -0.6 17 52
34 A 34 PHE F E E BBC - 19 55 -104.9 116.8 178.4 -131.8 20.8 147.1 32 -0.8 19 -1.1 19 -0.5 0 0.0 12 49
35 A 35 ILE I E E BB - 18 0 -66.1 138.1 -174.6 -177.5 24.9 111.1 54 -2.3 53 -1.3 33 -0.6 0 0.0 13 54
36 A 36 THR T E E B* + 0 0 -103.4 -72.1 -172.7 2.2 54.0 32.5 17 -2.9 0 0.0 0 0.0 0 0.0 11 31
37 A 37 LYS K E E BB - 17 0 -129.8 151.3 178.3 -134.7 55.2 157.5 17 -0.6 17 -1.9 0 0.0 39 -0.6 9 30
38 A 38 ILE I E E BB - 16 0 -106.9 110.5 177.4 -162.8 20.9 156.0 0 0.0 0 0.0 0 0.0 0 0.0 9 31
39 A 39 ILE I e - 0 0 -91.3 133.0 176.1 -97.3 33.1 143.4 15 -1.4 0 0.0 37 -0.6 0 0.0 9 27
40 A 40 PRO P S S S+ 0 0 -49.9 147.6 -171.7 4.8 86.8 91.5 0 0.0 0 0.0 0 0.0 0 0.0 7 26
41 A 41 GLY G S t > TS+ 0 0 66.6 -167.8 177.0 91.6 85.3 98.7 0 0.0 43 -1.1 0 0.0 44 -0.6 10 24
42 A 42 GLY G T T 3 TS- 0 0 85.5 -54.0 -172.1 -47.3 114.4 104.2 0 0.0 11 -2.6 0 0.0 0 0.0 14 32
43 A 43 ALA A T h > > TS+ 0 0 176.0 -43.9 176.7 72.0 128.3 86.7 41 -1.1 47 -0.9 0 0.0 46 -0.8 13 39
44 A 44 ALA A H H > < TS+ 0 0 -65.1 -37.6 163.6 54.9 96.3 32.7 41 -0.6 48 -2.3 0 0.0 0 0.0 16 40
45 A 45 ALA A H H 4 3 TS+ 0 0 -65.0 -10.8 174.9 68.1 97.6 57.5 0 0.0 0 0.0 0 0.0 0 0.0 9 29
46 A 46 GLN Q H H 4 < TS+ 0 0 -75.2 -49.0 166.6 24.7 114.7 21.8 43 -0.8 0 0.0 0 0.0 0 0.0 10 29
47 A 47 ASP D H H < TS- 0 0 -72.1 -48.4 -173.3 -160.7 88.1 26.3 43 -0.9 0 0.0 0 0.0 0 0.0 9 31
48 A 48 GLY G h < T + 0 0 61.6 42.9 -172.5 81.4 69.4 28.7 44 -2.3 0 0.0 0 0.0 0 0.0 6 26
49 A 49 ARG R + 0 0 -144.1 -35.3 -178.2 125.9 50.3 59.2 0 0.0 0 0.0 0 0.0 0 0.0 5 31
50 A 50 LEU L - 0 0 -45.2 126.7 -177.9 -136.2 51.6 94.1 0 0.0 0 0.0 0 0.0 0 0.0 7 42
51 A 51 ARG R - 0 0 -92.0 135.3 166.5 -122.4 12.1 136.0 0 0.0 0 0.0 0 0.0 0 0.0 5 39
52 A 52 VAL V S S S+ 0 0 -61.5 159.2 -173.8 38.1 95.3 103.8 0 0.0 0 0.0 0 0.0 0 0.0 8 34
53 A 53 ASN N S S S+ 0 0 60.8 34.1 -173.4 153.4 82.5 36.8 35 -1.3 55 -0.6 0 0.0 0 0.0 8 35
54 A 54 ASP D e - 0 0 -103.2 119.1 179.4 -138.1 42.6 145.8 0 0.0 35 -2.3 0 0.0 56 -1.0 10 45
55 A 55 SER S E E BC - 34 0 -78.8 102.3 174.0 -141.9 18.1 129.9 53 -0.6 88 -0.6 0 0.0 0 0.0 10 53
56 A 56 ILE I E E BCA + 33 87 -64.0 122.5 175.7 166.4 30.2 120.2 33 -2.7 33 -0.9 54 -1.0 0 0.0 15 59
57 A 57 LEU L + 0 0 -116.9 -11.4 177.0 18.2 70.0 61.3 86 -2.3 64 -1.1 0 0.0 0 0.0 13 48
58 A 58 PHE F - 0 0 -162.9 73.8 169.7 -177.0 60.6 108.2 0 0.0 60 -0.7 0 0.0 0 0.0 13 44
59 A 59 VAL V S S S- 0 0 -69.6 111.8 179.8 -42.2 72.8 130.2 0 0.0 0 0.0 0 0.0 0 0.0 15 51
60 A 60 ASN N S S S- 0 0 66.6 -144.2 167.0 -29.7 118.5 108.9 84 -2.1 62 -0.6 58 -0.7 0 0.0 11 37
61 A 61 GLU E S S S+ 0 0 -94.7 59.5 -172.5 113.7 111.7 119.3 0 0.0 0 0.0 0 0.0 0 0.0 5 29
62 A 62 VAL V S S S- 0 0 -139.1 117.1 -178.9 -124.4 72.5 169.7 60 -0.6 64 -0.6 0 0.0 0 0.0 7 33
63 A 63 ASP D - 0 0 -67.9 105.9 -172.4 -176.0 36.1 121.3 0 0.0 0 0.0 0 0.0 0 0.0 7 34
64 A 64 VAL V + 0 0 -116.7 123.5 179.4 82.2 45.3 160.1 57 -1.1 0 0.0 62 -0.6 0 0.0 13 43
65 A 65 ARG R S S S+ 0 0 -179.1 -49.7 179.2 31.3 99.6 88.7 0 0.0 0 0.0 0 0.0 0 0.0 10 39
66 A 66 GLU E S S S+ 0 0 -119.0 37.2 -178.5 97.9 99.8 101.7 0 0.0 0 0.0 0 0.0 0 0.0 8 31
67 A 67 VAL V S S S- 0 0 -128.1 143.1 -179.7 -116.4 71.3 163.9 0 0.0 0 0.0 0 0.0 0 0.0 15 36
68 A 68 THR T h > > T - 0 0 -68.3 171.5 165.8 -89.4 39.2 92.7 0 0.0 72 -1.1 0 0.0 71 -0.8 14 38
69 A 69 HIS H H H > 3 TS+ 0 0 -47.5 -36.9 172.4 67.6 126.0 32.8 0 0.0 73 -3.5 0 0.0 0 0.0 14 44
70 A 70 SER S H H > 3 TS+ 0 0 -54.1 -41.6 164.5 48.5 99.5 29.6 0 0.0 74 -2.2 0 0.0 0 0.0 8 36
71 A 71 ALA A H H > < TS+ 0 0 -65.3 -29.6 164.7 44.7 115.4 40.4 68 -0.8 75 -1.3 0 0.0 0 0.0 9 40
72 A 72 ALA A H H X TS+ 0 0 -72.6 -50.3 174.1 51.6 112.0 22.5 68 -1.1 76 -2.7 0 0.0 0 0.0 12 53
73 A 73 VAL V H H X TS+ 0 0 -53.0 -43.7 167.3 41.1 116.8 29.9 69 -3.5 77 -1.5 0 0.0 0 0.0 8 48
74 A 74 GLU E H H X TS+ 0 0 -68.1 -43.8 176.7 52.2 114.3 26.4 70 -2.2 78 -3.2 0 0.0 0 0.0 8 34
75 A 75 ALA A H H X TS+ 0 0 -63.1 -35.3 167.2 42.0 114.6 34.3 71 -1.3 79 -1.1 0 0.0 0 0.0 11 39
76 A 76 LEU L H H X TS+ 0 0 -73.5 -38.7 173.3 45.6 118.8 34.6 72 -2.7 80 -1.2 0 0.0 0 0.0 12 51
77 A 77 LYS K H H < TS+ 0 0 -69.2 -48.7 169.5 48.3 113.5 22.0 73 -1.5 0 0.0 0 0.0 0 0.0 8 33
78 A 78 GLU E H H < TS+ 0 0 -57.7 -38.4 160.7 59.4 107.0 32.5 74 -3.2 0 0.0 0 0.0 0 0.0 6 28
79 A 79 ALA A H H < TS+ 0 0 -46.2 -50.8 -178.7 175.2 83.6 24.4 75 -1.1 0 0.0 0 0.0 0 0.0 9 34
80 A 80 GLY G S h < TS+ 0 0 76.3 -121.0 176.7 4.9 70.0 129.5 76 -1.2 0 0.0 0 0.0 0 0.0 9 29
81 A 81 SER S S S S+ 0 0 -76.8 13.3 -172.4 61.8 130.4 76.2 0 0.0 0 0.0 0 0.0 0 0.0 8 30
82 A 82 ILE I + 0 0 -145.8 79.6 -175.4 166.3 58.7 133.7 0 0.0 84 -0.8 0 0.0 0 0.0 10 34
83 A 83 VAL V E E AA + 7 0 -105.8 98.8 -173.8 177.7 9.9 147.8 7 -1.4 7 -2.3 0 0.0 85 -0.6 13 47
84 A 84 ARG R E E AA - 6 0 -113.6 106.7 -172.3 -161.4 11.2 152.3 82 -0.8 60 -2.1 0 0.0 86 -0.6 11 48
85 A 85 LEU L E E AA - 5 0 -96.4 118.1 175.8 -150.1 10.2 140.3 5 -1.5 5 -1.7 83 -0.6 87 -1.4 13 58
86 A 86 TYR Y E E AA + 4 0 -86.1 85.3 179.5 177.0 22.2 131.0 84 -0.6 57 -2.3 0 0.0 88 -1.0 12 41
87 A 87 VAL V E E AAA - 3 56 -92.8 96.1 179.5 -138.5 26.8 142.1 3 -2.0 3 -0.8 85 -1.4 0 0.0 13 43
88 A 88 MET M - 0 0 -61.2 115.3 -174.4 -114.6 26.6 116.2 86 -1.0 0 0.0 55 -0.6 0 0.0 10 33
89 A 89 ARG R - 0 0 -59.8 123.8 -169.7 -83.7 46.9 111.8 0 0.0 0 0.0 0 0.0 0 0.0 8 27
90 A 90 ARG R S S S+ 0 0 -43.7 126.0 -164.7 130.9 77.4 85.5 0 0.0 0 0.0 0 0.0 0 0.0 5 22
91 A 91 LYS K + 0 0 -148.5 -64.0 179.6 88.3 36.2 60.9 0 0.0 0 0.0 0 0.0 0 0.0 5 12
92 A 92 PRO P 0 0 -55.7 124.1 -178.0 999.9 999.9 109.2 0 0.0 0 0.0 0 0.0 0 0.0 3 10
93 A 93 PRO P 0 0 -54.4 999.9 999.9 999.9 999.9 96.0 0 0.0 0 0.0 0 0.0 0 0.0 2 6
1kefA.pdb
1KEF PROTEIN BINDING MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEE SSS SEEEE SSS SSSS SSEEEEEE SSTTHHHH SS EE SSSS SSS HHHHHHHHHHHSS EEEEE S Kabs/Sand
chirality ----+--+-+---+----++++-++-+--+----+---++-++++-++--++--++---+--+++--+++++++++++++++--+---++ chirality
bends SSS SS SSS SSSS SS SSSSSSSS SS SSSS SSS SSSSSSSSSSSSS S bends
turns TTTTTTTT TTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >3><3< >33< 3-turns
bridge-2 CC A A bridge-2
bridge-1 AAAAA BBBB BB*BB CC AAAAA bridge-1
sheets AAAAA BBBB BBBBBB BB AAAAA sheets
4-turns >>44<< >>>>XXXXX<<<< 4-turns
summary EEEEE SSS eEEEE SSS SSSS SSEEEEEEeStThHHHHh SSeEE SSSS SSShHHHHHHHHHHHhS EEEEE S summary
sequence EYEEITLERGNSGLGFSIAGGTDNPHIGDDPSIFITKIIPGGAAAQDGRLRVNDSILFVNEVDVREVTHSAAVEALKEAGSIVRLYVMRRKPP sequence
10 20 30 40 50 60 70 80 90