Secondary structure calculation program - copyright by David Keith Smith, 1989
1cto-.pdb
1CTO BINDING PROTEIN MOL_ID: 1; MOL_ID: 1;
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 GLY G 0 0 999.9 60.9 179.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 12
2 2 SER S + 0 0 52.8 -144.2 -180.0 4.3 999.9 101.5 0 0.0 0 0.0 0 0.0 0 0.0 4 10
3 3 SER S S S S- 0 0 -53.4 -171.0 -180.0 -94.8 92.9 78.5 0 0.0 0 0.0 0 0.0 0 0.0 4 12
4 4 LEU L - 0 0 -81.3 -33.3 -179.9 -154.9 48.6 32.1 0 0.0 34 -0.9 0 0.0 0 0.0 7 14
5 5 GLU E - 0 0 56.2 102.9 -179.8 -133.3 12.0 29.6 0 0.0 0 0.0 0 0.0 0 0.0 10 19
6 6 PRO P - 0 0 -76.4 178.0 179.9 -73.0 37.5 96.2 0 0.0 8 -2.2 0 0.0 0 0.0 8 26
7 7 PRO P S S S+ 0 0 -75.2 76.2 179.8 159.6 71.7 118.9 0 0.0 0 0.0 0 0.0 0 0.0 8 42
8 8 MET M E E AA - 31 0 -101.7 146.5 -179.7 -145.4 31.3 140.7 6 -2.2 31 -1.2 31 -1.3 10 -0.6 10 39
9 9 LEU L E E AA + 30 0 -114.9 120.5 179.8 168.6 24.6 158.8 0 0.0 0 0.0 0 0.0 0 0.0 12 44
10 10 GLN Q E E AA - 29 0 -120.5 174.8 -179.8 -106.2 32.2 134.9 29 -2.3 29 -1.2 8 -0.6 0 0.0 9 41
11 11 ALA A E E AA - 28 0 -89.7 -170.4 -179.8 -100.6 36.9 99.8 0 0.0 0 0.0 0 0.0 0 0.0 7 42
12 12 LEU L e - 0 0 -115.7 144.7 179.9 -107.2 31.4 153.9 27 -1.7 14 -1.4 0 0.0 0 0.0 9 39
13 13 ASP D + 0 0 -69.3 95.6 -179.9 167.1 55.7 119.6 0 0.0 0 0.0 0 0.0 0 0.0 6 29
14 14 ILE I + 0 0 -105.7 172.3 -179.9 86.9 20.1 125.5 12 -1.4 0 0.0 0 0.0 0 0.0 8 30
15 15 GLY G S t > TS- 0 0 145.6 -129.9 179.9 -1.2 96.8 167.6 0 0.0 18 -0.5 0 0.0 0 0.0 5 23
16 16 PRO P T T 3 TS+ 0 0 -78.3 6.0 -180.0 54.1 132.5 69.7 0 0.0 0 0.0 0 0.0 0 0.0 5 18
17 17 ASP D T T 3 T + 0 0 -137.5 58.9 180.0 126.9 61.6 112.0 0 0.0 0 0.0 0 0.0 0 0.0 7 16
18 18 VAL V S t < TS- 0 0 -108.5 44.3 -179.9 -112.3 76.6 102.6 15 -0.5 20 -1.9 0 0.0 0 0.0 9 24
19 19 VAL V S S S+ 0 0 64.2 -87.5 180.0 10.8 100.5 113.1 0 0.0 0 0.0 0 0.0 0 0.0 4 18
20 20 SER S S S S- 0 0 -85.8 -93.0 179.9 -108.7 99.5 32.8 18 -1.9 0 0.0 0 0.0 0 0.0 5 16
21 21 HIS H - 0 0 161.0 49.7 180.0 -164.6 30.4 74.4 0 0.0 0 0.0 0 0.0 0 0.0 7 22
22 22 GLN Q - 0 0 -53.5 140.8 -179.8 -137.2 20.3 103.9 0 0.0 0 0.0 0 0.0 0 0.0 6 25
23 23 PRO P S S S+ 0 0 -78.3 -7.2 -180.0 8.5 94.8 58.7 0 0.0 0 0.0 0 0.0 0 0.0 6 23
24 24 GLY G S e S+ 0 0 -172.5 74.6 179.8 123.5 90.3 104.8 0 0.0 73 -0.7 0 0.0 0 0.0 11 31
25 25 CYS C E E A B - 0 72 -141.2 146.8 -179.8 -150.7 37.4 174.4 0 0.0 0 0.0 0 0.0 0 0.0 12 37
26 26 LEU L E E A B - 0 71 -112.4 167.0 179.6 -151.7 4.2 135.1 71 -1.7 71 -1.6 0 0.0 0 0.0 12 51
27 27 TRP W E E A B + 0 70 -142.0 121.8 -179.6 177.9 15.4 163.6 0 0.0 12 -1.7 0 0.0 0 0.0 12 47
28 28 LEU L E E AAB + 11 69 -110.4 -170.3 180.0 180.0 3.1 114.5 69 -0.9 69 -0.7 0 0.0 0 0.0 13 48
29 29 SER S E E AA + 10 0 170.6 128.6 -179.9 168.0 4.4 129.6 10 -1.2 10 -2.3 0 0.0 0 0.0 13 42
30 30 TRP W E E AA - 9 0 -140.3 -175.9 -180.0 -167.5 9.0 142.5 66 -0.7 0 0.0 0 0.0 0 0.0 11 42
31 31 LYS K E E AA - 8 0 -179.3 136.9 -179.7 -133.3 15.1 144.7 8 -1.2 8 -1.3 0 0.0 0 0.0 12 40
32 32 PRO P - 0 0 -77.8 -162.2 -179.9 -91.1 37.5 80.4 0 0.0 0 0.0 0 0.0 0 0.0 10 39
33 33 TRP W S t > TS+ 0 0 -115.2 165.1 179.8 4.1 79.8 138.6 0 0.0 36 -0.6 0 0.0 0 0.0 9 23
34 34 LYS K T T 3 TS- 0 0 43.7 165.0 179.8 -78.6 95.4 69.5 4 -0.9 0 0.0 0 0.0 0 0.0 7 19
35 35 PRO P T T 3 T - 0 0 -79.9 18.1 179.7 -153.5 64.0 79.4 0 0.0 0 0.0 0 0.0 0 0.0 4 17
36 36 SER S t < T - 0 0 36.6 -156.6 179.8 -113.5 13.2 84.2 33 -0.6 0 0.0 0 0.0 0 0.0 6 21
37 37 GLU E S S S- 0 0 -133.0 -92.6 179.7 -5.1 73.1 72.2 0 0.0 0 0.0 0 0.0 0 0.0 4 12
38 38 TYR Y - 0 0 -83.4 -129.2 180.0 -163.5 66.9 61.1 0 0.0 0 0.0 0 0.0 0 0.0 4 17
39 39 MET M + 0 0 176.3 -140.7 -180.0 138.1 39.4 150.1 0 0.0 0 0.0 0 0.0 0 0.0 5 23
40 40 GLU E + 0 0 71.9 54.4 179.8 116.1 49.2 12.6 0 0.0 89 -1.4 0 0.0 0 0.0 6 22
41 41 GLN Q - 0 0 -116.5 -62.9 179.8 -132.0 62.2 44.4 0 0.0 0 0.0 0 0.0 0 0.0 10 30
42 42 GLU E e - 0 0 112.5 134.5 179.8 -149.0 11.6 84.4 0 0.0 87 -1.9 0 0.0 0 0.0 12 36
43 43 CYS C E E BCD - 62 86 -139.0 123.5 179.9 -168.4 9.2 165.8 62 -1.5 62 -0.6 0 0.0 0 0.0 13 47
44 44 GLU E E E B*D - 0 85 -109.7 151.1 -179.8 -137.5 14.8 144.6 85 -1.2 85 -1.5 0 0.0 0 0.0 13 47
45 45 LEU L E E BCD - 59 84 -109.7 136.2 -179.9 -156.2 13.6 152.9 59 -1.5 59 -0.8 0 0.0 0 0.0 12 53
46 46 ARG R E E BCD + 58 83 -109.6 148.0 180.0 165.5 17.7 146.7 83 -1.2 83 -1.7 0 0.0 0 0.0 12 52
47 47 TYR Y E E BCD - 57 82 -163.1 116.4 180.0 -176.6 8.2 143.2 57 -2.3 57 -0.9 0 0.0 0 0.0 11 52
48 48 GLN Q E E B D - 0 81 -118.9 147.9 180.0 -111.8 34.5 155.2 81 -0.7 81 -2.6 0 0.0 50 -1.0 11 39
49 49 PRO P E E B D - 0 80 -77.3 101.3 -179.7 -142.8 30.6 129.0 0 0.0 51 -0.8 0 0.0 0 0.0 14 37
50 50 GLN Q E E B D + 0 79 -68.7 108.5 179.8 101.4 57.0 120.9 79 -1.4 79 -1.5 48 -1.0 0 0.0 11 29
51 51 LEU L S S S- 0 0 -160.9 -155.9 179.9 -35.2 91.2 142.1 49 -0.8 0 0.0 53 -0.7 0 0.0 9 24
52 52 LYS K S S S- 0 0 -46.6 -42.5 179.8 -23.8 124.9 24.4 0 0.0 0 0.0 0 0.0 0 0.0 5 15
53 53 GLY G - 0 0 -147.8 -157.0 179.9 -173.4 66.2 132.4 0 0.0 51 -0.7 0 0.0 0 0.0 6 18
54 54 ALA A - 0 0 163.8 159.2 179.9 -139.0 27.8 147.3 0 0.0 0 0.0 0 0.0 0 0.0 8 21
55 55 ASN N - 0 0 -119.0 0.2 179.9 -120.2 48.9 67.7 0 0.0 0 0.0 0 0.0 0 0.0 5 19
56 56 TRP W - 0 0 63.2 119.1 179.9 -139.1 25.4 43.0 0 0.0 0 0.0 0 0.0 0 0.0 8 30
57 57 THR T E E BC - 47 0 -111.1 149.4 -179.9 -161.1 15.0 147.0 47 -0.9 47 -2.3 0 0.0 0 0.0 7 30
58 58 LEU L E E BC - 46 0 -123.1 169.8 179.9 -155.7 3.3 141.1 0 0.0 0 0.0 0 0.0 0 0.0 8 33
59 59 VAL V E E BC - 45 0 -148.5 132.0 -179.9 -173.0 8.2 167.5 45 -0.8 45 -1.5 0 0.0 0 0.0 8 33
60 60 PHE F E E B* + 0 0 -110.5 -166.7 -180.0 65.4 61.2 111.5 0 0.0 0 0.0 0 0.0 0 0.0 7 31
61 61 HIS H E E B* S+ 0 0 63.0 20.2 180.0 144.9 73.7 40.2 0 0.0 0 0.0 0 0.0 0 0.0 7 24
62 62 LEU L E E BC - 43 0 -95.5 138.6 -179.9 -128.3 47.2 140.0 43 -0.6 43 -1.5 0 0.0 0 0.0 11 40
63 63 PRO P - 0 0 -78.1 159.2 179.9 -107.8 26.5 110.7 0 0.0 0 0.0 0 0.0 0 0.0 8 36
64 64 SER S S S S+ 0 0 -60.0 -23.7 180.0 28.9 112.1 36.9 0 0.0 0 0.0 0 0.0 0 0.0 10 45
65 65 SER S S S S- 0 0 -140.8 121.9 -179.9 -164.1 74.3 163.7 0 0.0 0 0.0 0 0.0 0 0.0 9 43
66 66 LYS K - 0 0 -106.1 144.7 180.0 -157.2 10.7 145.5 0 0.0 30 -0.7 0 0.0 0 0.0 11 36
67 67 ASP D S S S- 0 0 -84.4 -50.3 -180.0 -9.3 86.2 21.6 0 0.0 0 0.0 0 0.0 0 0.0 6 25
68 68 GLN Q S S S- 0 0 -149.3 74.9 179.6 -153.6 72.7 119.3 0 0.0 0 0.0 0 0.0 0 0.0 8 27
69 69 PHE F E E AB - 28 0 -45.7 146.4 -179.9 -154.0 12.8 95.8 28 -0.7 28 -0.9 0 0.0 0 0.0 9 41
70 70 GLU E E E AB + 27 0 -133.6 109.9 179.7 171.2 18.4 154.9 0 0.0 0 0.0 0 0.0 0 0.0 8 40
71 71 LEU L E E AB - 26 0 -109.9 169.9 180.0 -179.3 4.9 130.7 26 -1.6 26 -1.7 0 0.0 0 0.0 9 44
72 72 CYS C E E AB + 25 0 -170.3 128.6 -179.9 49.4 54.9 146.5 0 0.0 0 0.0 0 0.0 0 0.0 7 36
73 73 GLY G e + 0 0 111.0 28.4 -180.0 135.5 55.7 47.1 24 -0.7 0 0.0 0 0.0 0 0.0 6 29
74 74 LEU L t > T + 0 0 -93.7 25.4 180.0 133.9 26.6 84.3 0 0.0 76 -1.0 0 0.0 77 -0.8 11 41
75 75 HIS H T T 3 T + 0 0 -77.9 104.7 -180.0 71.4 45.8 128.5 0 0.0 0 0.0 0 0.0 0 0.0 7 31
76 76 GLN Q T T 3 TS+ 0 0 179.8 -36.8 -179.7 52.5 85.8 80.2 74 -1.0 0 0.0 0 0.0 0 0.0 6 30
77 77 ALA A t < T - 0 0 -120.7 157.2 179.4 -137.1 64.3 150.0 74 -0.8 0 0.0 0 0.0 0 0.0 10 31
78 78 PRO P S S S+ 0 0 -77.3 -39.1 179.4 31.7 96.4 31.1 0 0.0 0 0.0 0 0.0 0 0.0 10 26
79 79 VAL V E E BD S- 50 0 -123.1 133.5 -179.3 -155.2 75.1 165.8 50 -1.5 50 -1.4 0 0.0 0 0.0 11 31
80 80 TYR Y E E BDE - 49 104 -109.9 140.7 179.5 -157.6 5.2 150.8 104 -2.3 104 -1.9 0 0.0 0 0.0 13 46
81 81 THR T E E BDE - 48 103 -110.6 160.4 -179.8 -173.1 9.1 138.5 48 -2.6 48 -0.7 0 0.0 0 0.0 12 43
82 82 LEU L E E BDE + 47 102 -155.4 139.9 179.6 177.6 5.8 167.6 102 -2.1 102 -2.1 0 0.0 0 0.0 11 50
83 83 GLN Q E E BD* - 46 0 -127.7 -170.7 179.9 -132.7 18.1 127.8 46 -1.7 46 -1.2 0 0.0 0 0.0 13 46
84 84 MET M E E BDE + 45 99 -149.3 147.2 -179.9 174.9 19.5 178.2 99 -1.4 99 -1.1 0 0.0 0 0.0 14 47
85 85 ARG R E E BD - 44 0 -150.2 157.0 179.7 -174.6 4.1 172.8 44 -1.5 44 -1.2 0 0.0 0 0.0 13 44
86 86 CYS C E E BD + 43 0 -146.7 167.8 -179.8 161.5 8.4 160.4 95 -0.5 0 0.0 0 0.0 0 0.0 11 44
87 87 ILE I e - 0 0 -158.7 -142.5 -179.3 -57.4 41.9 129.5 42 -1.9 0 0.0 0 0.0 0 0.0 11 33
88 88 ARG R - 0 0 -113.9 174.1 -179.4 -123.7 34.5 130.3 0 0.0 0 0.0 0 0.0 0 0.0 10 26
89 89 SER S S S S+ 0 0 -83.5 -56.3 -179.4 3.7 102.2 17.9 40 -1.4 0 0.0 0 0.0 0 0.0 8 23
90 90 SER S S S S+ 0 0 -126.0 52.0 179.6 57.8 126.6 107.4 0 0.0 0 0.0 0 0.0 0 0.0 5 15
91 91 LEU L + 0 0 -175.7 62.9 -180.0 161.7 62.5 95.6 0 0.0 0 0.0 0 0.0 0 0.0 5 15
92 92 PRO P + 0 0 -78.4 -177.7 179.8 117.5 23.4 94.0 0 0.0 0 0.0 0 0.0 0 0.0 8 19
93 93 GLY G S S S+ 0 0 140.7 -24.6 -179.8 40.3 82.6 84.7 0 0.0 0 0.0 0 0.0 0 0.0 4 16
94 94 PHE F - 0 0 -117.1 -50.8 -179.8 -171.4 61.9 43.5 0 0.0 0 0.0 0 0.0 0 0.0 6 18
95 95 TRP W - 0 0 65.1 9.3 179.9 -109.2 51.4 49.6 0 0.0 86 -0.5 0 0.0 0 0.0 10 28
96 96 SER S - 0 0 52.6 172.0 179.9 -49.8 53.8 79.2 0 0.0 0 0.0 0 0.0 0 0.0 8 24
97 97 PRO P - 0 0 -78.1 131.4 179.9 -96.6 67.8 126.0 0 0.0 99 -0.7 0 0.0 0 0.0 6 21
98 98 TRP W - 0 0 -49.1 96.2 -179.9 -130.7 49.7 103.0 0 0.0 0 0.0 0 0.0 0 0.0 8 30
99 99 SER S E E BE - 84 0 -51.9 146.3 -180.0 -105.5 22.4 100.6 84 -1.1 84 -1.4 97 -0.7 0 0.0 8 31
100 100 PRO P E E B* + 0 0 -78.1 121.3 -180.0 172.3 45.1 128.9 0 0.0 0 0.0 0 0.0 0 0.0 6 31
101 101 GLY G E E B* - 0 0 -96.4 -105.0 -180.0 -104.2 30.8 49.8 0 0.0 0 0.0 0 0.0 0 0.0 11 40
102 102 LEU L E E BE - 82 0 -170.1 -174.5 180.0 -121.2 16.1 163.4 82 -2.1 82 -2.1 0 0.0 0 0.0 9 32
103 103 GLN Q E E BE + 81 0 -149.0 135.8 -179.8 145.9 34.1 170.3 0 0.0 0 0.0 0 0.0 0 0.0 8 35
104 104 LEU L E E BE - 80 0 -151.1 -169.8 179.8 -79.4 50.8 145.8 80 -1.9 80 -2.3 0 0.0 0 0.0 7 36
105 105 ARG R - 0 0 -109.6 114.4 -179.6 -166.8 43.4 155.1 0 0.0 0 0.0 0 0.0 0 0.0 8 36
106 106 PRO P - 0 0 -77.7 -159.3 -179.9 -17.2 54.2 78.5 0 0.0 0 0.0 0 0.0 0 0.0 10 42
107 107 THR T - 0 0 -40.2 150.1 -180.0 -135.8 59.8 89.5 0 0.0 0 0.0 0 0.0 0 0.0 10 36
108 108 MET M 0 0 -89.4 -10.9 -180.0 999.9 999.9 52.7 0 0.0 0 0.0 0 0.0 0 0.0 6 27
109 109 LYS K 0 0 -95.2 999.9 999.9 999.9 999.9 146.3 0 0.0 0 0.0 0 0.0 0 0.0 5 23
1cto-.pdb
1CTO BINDING PROTEIN MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S SEEEE STTSSS SSEEEEEEE STT S EEEEEEEESS EEEEEE SS SSEEEE TT SEEEEEEEE SS S EE Kabs/Sand
chirality +----+-+---++-++-+---++--+++---+-----++-----+---+---------++--+-----+-+++++-+---+-+-+--+++++------+ chirality
bends S S SS SSS SS SS S SS S SS SS S SS SS S bends
turns TTTT TTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >33< 3-turns
bridge-2 BBBB DDDDDDDD EEE*E bridge-2
bridge-1 AAAA AAAA C*CCC CCC**C BBBB DDDDDDDD E* bridge-1
sheets AAAA AAAAAAA BBBBBBBB BBBBBB AAAA BBBBBBBB BB sheets
4-turns 4-turns
summary S SEEEEe tTTtSS SeEEEEEEE tTTtS eEEEEEEEESS EEEEEE SS SSEEEEetTTtSEEEEEEEEe SS S EE summary
sequence GSSLEPPMLQALDIGPDVVSHQPGCLWLSWKPWKPSEYMEQECELRYQPQLKGANWTLVFHLPSSKDQFELCGLHQAPVYTLQMRCIRSSLPGFWSPWSP 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 bridge-2
bridge-1 *EEE bridge-1
sheets BBBB sheets
4-turns 4-turns
summary EEEE summary
sequence GLQLRPTMK sequence