Secondary structure calculation program - copyright by David Keith Smith, 1989
1hcd-.pdb
1HCD ACTIN BINDING HISACTOPHILIN (NMR, 1 STRUCTURE) (DICTYOSTELLIUM DISCOIDEUM) RECOMBINANT FORM EXPRE
Sequence length - 118
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 MET M 0 0 999.9 81.5 -175.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 4 31
2 2 GLY G B B A + 36 0 -146.8 155.7 -178.4 170.4 999.9 167.6 36 -1.6 36 -2.2 0 0.0 0 0.0 8 38
3 3 ASN N + 0 0 -151.4 47.7 -179.3 25.6 69.7 95.2 0 0.0 0 0.0 0 0.0 0 0.0 10 31
4 4 ARG R S S S- 0 0 -164.8 -100.6 -171.8 -26.9 89.2 95.7 0 0.0 34 -1.6 0 0.0 0 0.0 11 40
5 5 ALA A E E AA - 116 0 -147.5 162.0 -177.9 -125.2 34.9 164.1 116 -2.1 116 -2.1 0 0.0 7 -0.6 12 52
6 6 PHE F E E AAB - 115 14 -115.2 115.2 -174.3 -148.3 27.9 159.3 14 -0.9 14 -2.4 0 0.0 0 0.0 11 61
7 7 LYS K E E AAB - 114 13 -90.9 131.5 179.6 -167.2 13.4 132.3 114 -1.7 114 -2.2 5 -0.6 9 -0.6 13 48
8 8 SER S S e S- 0 0 -114.6 69.4 -173.2 -34.4 77.4 130.5 12 -2.1 0 0.0 0 0.0 0 0.0 15 45
9 9 HIS H S t > TS- 0 0 86.6 153.2 -174.8 -70.0 89.8 82.0 7 -0.6 12 -2.2 0 0.0 0 0.0 9 34
10 10 HIS H T T 3 TS+ 0 0 -58.5 6.1 180.0 84.8 120.5 63.5 0 0.0 0 0.0 0 0.0 0 0.0 6 29
11 11 GLY G T T 3 TS- 0 0 -79.9 -30.8 -177.3 -38.5 104.7 32.8 0 0.0 0 0.0 0 0.0 0 0.0 9 30
12 12 HIS H e < T - 0 0 178.9 164.1 174.5 -125.3 47.1 166.6 9 -2.2 8 -2.1 0 0.0 0 0.0 10 40
13 13 PHE F E E ABC - 7 24 -132.9 136.2 171.8 -102.2 35.7 175.9 24 -2.1 24 -2.0 0 0.0 0 0.0 13 50
14 14 LEU L E E ABC + 6 23 -44.9 123.6 -176.5 141.8 62.8 107.9 6 -2.4 6 -0.9 0 0.0 0 0.0 11 60
15 15 SER S E E A C - 0 22 -155.9 -169.2 -175.0 -86.7 45.4 145.2 22 -3.0 22 -1.8 0 0.0 0 0.0 15 52
16 16 ALA A E E A C - 0 21 -115.1 163.6 -178.5 -175.4 25.5 131.3 32 -1.8 0 0.0 0 0.0 0 0.0 12 42
17 17 GLU E E E A C> T - 0 20 -160.2 108.7 179.4 -58.6 56.5 140.8 20 -2.4 20 -1.7 0 0.0 0 0.0 9 29
18 18 GLY G T T 3 TS- 0 0 52.9 -132.2 177.8 -17.1 120.1 104.4 0 0.0 0 0.0 0 0.0 0 0.0 5 21
19 19 GLU E T T 3 TS+ 0 0 -95.0 39.6 179.9 64.3 132.3 99.4 0 0.0 0 0.0 0 0.0 0 0.0 4 22
20 20 ALA A E E AC < TS- 17 0 -155.5 165.1 -178.8 -121.4 74.4 168.4 17 -1.7 17 -2.4 0 0.0 0 0.0 6 27
21 21 VAL V E E AC + 16 0 -115.6 138.4 -177.3 143.2 39.8 156.7 0 0.0 0 0.0 0 0.0 0 0.0 9 40
22 22 LYS K E E AC - 15 0 -149.7 -163.9 177.1 -103.4 41.9 135.5 15 -1.8 15 -3.0 0 0.0 0 0.0 8 40
23 23 THR T E E AC + 14 0 -137.6 136.0 178.6 130.4 47.5 178.3 0 0.0 0 0.0 0 0.0 0 0.0 9 45
24 24 HIS H E E AC - 13 0 -163.2 -169.8 179.8 -92.8 46.1 156.8 13 -2.0 13 -2.1 0 0.0 0 0.0 9 40
25 25 HIS H - 0 0 -119.3 152.1 -179.6 -94.5 46.6 150.8 0 0.0 0 0.0 0 0.0 0 0.0 8 33
26 26 GLY G S S S+ 0 0 -68.8 128.3 179.3 98.4 81.0 119.0 0 0.0 0 0.0 0 0.0 0 0.0 7 28
27 27 HIS H + 0 0 -168.6 -70.0 -180.0 57.0 64.2 89.3 0 0.0 0 0.0 0 0.0 0 0.0 6 16
28 28 HIS H S S S- 0 0 -85.8 124.3 178.9 -39.4 113.5 135.5 0 0.0 0 0.0 0 0.0 0 0.0 5 15
29 29 ASP D S S S- 0 0 50.4 -178.6 177.7 -37.5 104.3 80.5 0 0.0 0 0.0 0 0.0 0 0.0 5 13
30 30 HIS H - 0 0 -73.8 137.2 177.1 -124.4 61.9 124.2 0 0.0 32 -1.0 0 0.0 0 0.0 6 21
31 31 HIS H - 0 0 -83.7 102.8 179.0 -118.4 32.2 137.8 0 0.0 0 0.0 0 0.0 0 0.0 11 32
32 32 THR T - 0 0 -44.3 129.3 -169.2 -142.5 41.5 99.0 30 -1.0 16 -1.8 0 0.0 0 0.0 7 36
33 33 HIS H - 0 0 -101.0 174.4 176.7 -121.0 7.2 106.4 0 0.0 0 0.0 0 0.0 0 0.0 10 44
34 34 PHE F - 0 0 -118.3 147.6 -177.5 -146.4 16.2 157.1 4 -1.6 36 -0.5 0 0.0 0 0.0 13 49
35 35 HIS H E E BD - 46 0 -118.5 121.0 -179.6 -164.1 8.2 162.9 46 -1.6 46 -2.5 0 0.0 37 -0.5 10 39
36 36 VAL V E E BDA + 45 2 -115.5 122.5 -165.8 163.3 19.0 161.4 2 -2.2 2 -1.6 34 -0.5 0 0.0 11 48
37 37 GLU E E E BD - 44 0 -133.2 169.4 -173.6 -84.2 36.9 131.3 44 -1.8 44 -2.1 35 -0.5 0 0.0 10 35
38 38 ASN N E E BD + 43 0 -95.1 160.1 179.8 177.7 32.9 118.7 0 0.0 0 0.0 0 0.0 0 0.0 8 31
39 39 HIS H E E BD > T - 42 0 -155.4 121.8 179.7 -49.2 60.1 157.0 42 -2.7 42 -2.8 0 0.0 0 0.0 9 29
40 40 GLY G T T 3 TS- 0 0 50.4 -124.6 -179.8 -25.4 119.8 103.4 0 0.0 0 0.0 0 0.0 0 0.0 6 20
41 41 GLY G T T 3 TS+ 0 0 -103.5 13.8 -179.3 46.1 137.1 78.5 0 0.0 0 0.0 0 0.0 0 0.0 5 20
42 42 LYS K E E BD < TS- 39 0 -137.7 -167.8 -176.8 -100.7 84.3 130.4 39 -2.8 39 -2.7 0 0.0 0 0.0 10 32
43 43 VAL V E E BDB - 38 74 -134.3 150.8 -176.4 -149.0 20.2 163.4 74 -2.0 74 -1.9 0 0.0 0 0.0 13 39
44 44 ALA A E E BD - 37 0 -117.9 157.7 179.3 -135.4 9.7 136.4 37 -2.1 37 -1.8 0 0.0 0 0.0 14 48
45 45 LEU L E E BD + 36 0 -116.7 128.2 -178.7 151.5 33.7 161.2 0 0.0 53 -0.6 0 0.0 0 0.0 12 55
46 46 LYS K E E BD + 35 0 -150.3 155.7 177.8 165.3 17.8 167.8 35 -2.5 35 -1.6 0 0.0 0 0.0 13 45
47 47 THR T S S S+ 0 0 -164.1 28.6 -179.6 31.1 83.0 80.5 0 0.0 0 0.0 0 0.0 0 0.0 10 39
48 48 HIS H S S S- 0 0 -173.0 15.9 -179.2 -109.9 100.0 78.0 0 0.0 0 0.0 0 0.0 0 0.0 5 28
49 49 CYS C S S S+ 0 0 45.1 41.6 -179.7 59.4 113.9 30.0 0 0.0 0 0.0 0 0.0 0 0.0 5 23
50 50 GLY G S S S+ 0 0 -172.9 2.5 -179.8 73.9 88.7 73.5 0 0.0 0 0.0 0 0.0 0 0.0 9 25
51 51 LYS K + 0 0 -135.8 128.9 177.7 176.4 46.4 172.1 0 0.0 0 0.0 0 0.0 0 0.0 11 35
52 52 TYR Y E E CE - 64 0 -124.1 141.5 176.9 -95.3 43.8 165.7 64 -1.8 64 -2.8 0 0.0 0 0.0 14 46
53 53 LEU L E E CE + 63 0 -50.6 149.8 177.8 172.6 53.8 101.6 45 -0.6 0 0.0 0 0.0 0 0.0 14 59
54 54 SER S E E CE - 62 0 -156.4 160.4 -176.8 -162.0 17.2 167.0 62 -1.9 62 -2.4 0 0.0 0 0.0 11 49
55 55 ILE I E E CE - 61 0 -153.9 141.3 -172.1 -158.7 10.4 172.7 0 0.0 0 0.0 0 0.0 0 0.0 10 43
56 56 GLY G E E C* - 0 0 -90.4 -60.9 -175.9 -88.8 48.4 13.0 60 -1.8 0 0.0 0 0.0 0 0.0 8 30
57 57 ASP D E E CE > TS+ 60 0 166.6 178.0 178.1 31.8 91.1 161.2 60 -0.6 60 -2.0 0 0.0 59 -1.5 7 27
58 58 HIS H T T 3 TS- 0 0 47.4 -80.6 177.2 -32.3 133.3 99.8 0 0.0 103 -0.5 0 0.0 0 0.0 6 26
59 59 LYS K T T 3 TS+ 0 0 -161.0 46.3 176.8 115.3 103.4 91.9 57 -1.5 0 0.0 0 0.0 0 0.0 8 27
60 60 GLN Q E E CE < T - 57 0 -124.2 142.6 -173.0 -167.5 38.8 164.9 57 -2.0 56 -1.8 0 0.0 57 -0.6 9 28
61 61 VAL V E E CE + 55 0 -129.5 149.4 176.6 145.1 14.9 154.6 0 0.0 0 0.0 0 0.0 0 0.0 10 41
62 62 TYR Y E E CE - 54 0 -166.0 -171.2 -173.8 -92.3 39.1 160.8 54 -2.4 54 -1.9 0 0.0 0 0.0 8 39
63 63 LEU L E E CE + 53 0 -124.2 131.0 175.9 166.5 34.3 163.6 0 0.0 0 0.0 0 0.0 0 0.0 10 41
64 64 SER S E E CE - 52 0 -114.9 -141.9 -175.2 -79.1 34.8 94.4 52 -2.8 52 -1.8 0 0.0 0 0.0 10 31
65 65 HIS H - 0 0 -119.8 -175.9 177.8 -58.8 58.1 121.1 0 0.0 0 0.0 0 0.0 0 0.0 8 26
66 66 HIS H + 0 0 -67.3 148.8 -168.4 157.8 66.5 112.4 0 0.0 0 0.0 0 0.0 0 0.0 9 32
67 67 LEU L - 0 0 -170.6 146.9 171.9 -129.0 40.7 167.4 0 0.0 0 0.0 0 0.0 0 0.0 6 32
68 68 HIS H S S S+ 0 0 -109.2 123.7 -180.0 46.5 79.9 166.0 0 0.0 0 0.0 0 0.0 0 0.0 7 27
69 69 GLY G S S S- 0 0 154.6 -105.4 178.5 -68.8 96.8 142.2 0 0.0 0 0.0 0 0.0 0 0.0 6 29
70 70 ASP D S S S+ 0 0 -171.6 162.3 174.9 55.3 98.0 156.5 0 0.0 0 0.0 0 0.0 0 0.0 9 36
71 71 HIS H S S S+ 0 0 98.3 -43.2 178.6 41.9 117.6 103.0 73 -1.0 0 0.0 0 0.0 0 0.0 11 46
72 72 SER S S S S+ 0 0 -99.9 -53.1 164.5 29.2 128.3 37.3 0 0.0 0 0.0 0 0.0 0 0.0 16 46
73 73 LEU L S S S- 0 0 -93.3 171.5 -169.1 -150.2 92.0 126.1 0 0.0 71 -1.0 0 0.0 0 0.0 18 48
74 74 PHE F B B B - 43 0 -143.5 171.3 177.3 -121.2 21.6 146.7 43 -1.9 43 -2.0 0 0.0 76 -0.5 14 52
75 75 HIS H E E DF + 86 0 -123.8 112.3 -171.7 171.7 39.2 168.8 86 -2.4 86 -1.4 0 0.0 0 0.0 11 46
76 76 LEU L E E DF + 85 0 -129.2 145.2 -170.9 173.0 2.9 157.6 74 -0.5 0 0.0 0 0.0 0 0.0 10 53
77 77 GLU E E E DF - 84 0 -158.8 150.1 -179.3 -99.0 32.1 175.1 84 -2.4 84 -2.2 0 0.0 0 0.0 7 38
78 78 HIS H E E DF - 83 0 -65.2 177.3 -178.0 -156.8 26.4 89.7 0 0.0 0 0.0 0 0.0 0 0.0 8 33
79 79 HIS H E E DF > T - 82 0 -162.8 83.4 180.0 -69.5 54.0 119.3 82 -2.3 82 -2.9 0 0.0 81 -2.7 7 25
80 80 GLY G T T 3 TS- 0 0 66.3 -77.4 179.3 -16.5 123.5 112.0 0 0.0 0 0.0 0 0.0 0 0.0 5 15
81 81 GLY G T T 3 TS+ 0 0 -135.5 -3.9 179.7 52.7 137.8 71.0 79 -2.7 0 0.0 0 0.0 0 0.0 6 21
82 82 LYS K E E DF < TS- 79 0 -116.0 -163.2 178.4 -130.6 72.9 110.4 79 -2.9 79 -2.3 0 0.0 0 0.0 10 33
83 83 VAL V E E DFC - 78 113 -148.8 168.7 179.8 -151.0 7.4 160.2 113 -2.8 113 -1.5 0 0.0 0 0.0 13 40
84 84 SER S E E DF - 77 0 -146.2 144.9 179.0 -150.4 5.0 173.5 77 -2.2 77 -2.4 0 0.0 0 0.0 13 52
85 85 ILE I E E DF - 76 0 -117.3 144.7 -178.4 -169.8 17.9 156.7 0 0.0 93 -1.5 0 0.0 0 0.0 11 59
86 86 LYS K E E DFD + 75 92 -147.7 137.5 -179.8 171.7 13.4 171.8 75 -1.4 75 -2.4 0 0.0 0 0.0 12 50
87 87 GLY G - 0 0 -115.3 -154.1 -176.4 -47.0 49.5 100.7 91 -1.8 0 0.0 0 0.0 0 0.0 14 48
88 88 HIS H S t > TS+ 0 0 -72.5 -167.1 -178.3 47.8 112.7 82.0 0 0.0 91 -3.0 0 0.0 0 0.0 7 35
89 89 HIS H T T 3 TS- 0 0 42.2 23.3 179.8 -85.2 125.7 42.4 0 0.0 0 0.0 0 0.0 0 0.0 4 28
90 90 HIS H T T 3 TS+ 0 0 51.8 33.5 177.2 148.4 89.1 36.8 0 0.0 0 0.0 0 0.0 0 0.0 7 30
91 91 HIS H t < T - 0 0 -93.7 157.4 175.0 -146.0 39.2 130.6 88 -3.0 87 -1.8 0 0.0 0 0.0 11 39
92 92 TYR Y E E EGD - 104 86 -111.7 165.4 -172.7 -103.6 29.9 137.0 104 -3.2 104 -1.7 0 0.0 0 0.0 14 48
93 93 ILE I E E EG - 103 0 -103.8 142.2 -164.8 -148.2 44.1 138.7 85 -1.5 0 0.0 0 0.0 0 0.0 13 60
94 94 SER S E E EG - 102 0 -119.0 159.6 176.4 -179.4 31.1 133.8 102 -3.6 102 -1.2 0 0.0 0 0.0 11 56
95 95 ALA A E E EG - 101 0 -153.6 106.3 -173.3 -166.0 12.5 146.3 110 -1.3 97 -1.1 0 0.0 0 0.0 13 49
96 96 ASP D e > T - 0 0 -102.0 62.7 -177.6 -99.2 49.3 117.2 100 -2.3 99 -2.4 0 0.0 0 0.0 11 39
97 97 HIS H G G > TS- 0 0 58.8 -130.4 178.2 -8.1 100.9 112.6 95 -1.1 100 -1.2 0 0.0 0 0.0 9 31
98 98 HIS H G G 3 TS+ 0 0 -72.7 1.9 -176.5 90.6 118.9 62.9 0 0.0 0 0.0 0 0.0 0 0.0 5 25
99 99 GLY G G G < TS- 0 0 -75.5 -10.7 178.0 -126.6 95.0 51.3 96 -2.4 0 0.0 0 0.0 0 0.0 6 27
100 100 HIS H e < T - 0 0 92.9 -175.8 -175.3 -46.0 36.9 109.2 97 -1.2 96 -2.3 0 0.0 0 0.0 7 34
101 101 VAL V E E EG + 95 0 -98.4 140.3 -178.8 124.9 67.9 136.7 0 0.0 0 0.0 0 0.0 0 0.0 11 49
102 102 SER S E E EG - 94 0 -157.8 -148.1 172.7 -86.6 51.4 129.1 94 -1.2 94 -3.6 0 0.0 0 0.0 12 46
103 103 THR T E E EG - 93 0 -145.2 151.4 179.7 -172.0 29.2 176.0 58 -0.5 0 0.0 0 0.0 0 0.0 13 45
104 104 LYS K E E EG - 92 0 -139.0 151.6 178.1 -144.9 25.0 166.7 92 -1.7 92 -3.2 0 0.0 0 0.0 10 37
105 105 GLU E S S S+ 0 0 -81.1 -43.0 -178.7 79.8 80.7 29.9 0 0.0 0 0.0 0 0.0 0 0.0 7 30
106 106 HIS H S S S- 0 0 -53.1 -169.0 -177.9 -141.7 70.5 72.8 0 0.0 0 0.0 0 0.0 0 0.0 7 26
107 107 HIS H + 0 0 -165.3 113.7 179.9 85.3 53.8 142.0 0 0.0 0 0.0 0 0.0 0 0.0 9 32
108 108 ASP D S S S- 0 0 -168.7 -89.7 -178.7 -41.1 96.4 100.2 0 0.0 0 0.0 0 0.0 0 0.0 6 30
109 109 HIS H S t > TS+ 0 0 -132.5 -34.8 -178.0 73.4 117.1 56.1 0 0.0 112 -1.3 0 0.0 0 0.0 6 36
110 110 ASP D T T 3 TS+ 0 0 -57.7 -30.1 179.8 21.9 117.6 36.3 0 0.0 95 -1.3 0 0.0 0 0.0 10 38
111 111 THR T T T 3 TS+ 0 0 -135.1 52.0 177.1 89.9 105.2 109.3 0 0.0 0 0.0 0 0.0 0 0.0 16 46
112 112 THR T t < T - 0 0 -144.8 132.8 -173.0 -169.3 55.2 166.0 109 -1.3 0 0.0 0 0.0 0 0.0 13 46
113 113 PHE F B B C - 83 0 -116.2 179.5 169.8 -115.9 20.9 120.1 83 -1.5 83 -2.8 0 0.0 0 0.0 12 50
114 114 GLU E E E AA - 7 0 -108.8 171.6 -173.2 -112.3 34.2 136.5 7 -2.2 7 -1.7 0 0.0 116 -0.5 11 44
115 115 GLU E E E AA - 6 0 -115.8 115.8 179.3 -176.1 30.4 155.5 0 0.0 0 0.0 0 0.0 0 0.0 9 42
116 116 ILE I E E AA - 5 0 -117.1 141.5 -168.0 -180.0 8.2 159.3 5 -2.1 5 -2.1 114 -0.5 0 0.0 8 38
117 117 ILE I 0 0 -116.0 -149.8 -176.9 999.9 999.9 90.1 0 0.0 0 0.0 0 0.0 0 0.0 7 30
118 118 ILE I 0 0 -112.7 999.9 999.9 999.9 999.9 111.5 0 0.0 0 0.0 0 0.0 0 0.0 4 23
1hcd-.pdb
1HCD ACTIN BINDING HISACTOPHILIN (NMR, 1 STRUCTURE) (DICTYOSTELLIUM DISCOIDEUM) RECOMBINANT FORM EXPRE
author author
Kabs/Sand B SEEESSTT EEEEETTEEEEE S SS EEEEETTEEEEESSSS EEEEEETTEEEEE SSSSSSBEEEEETTEEEEE STT EEEE GGG Kabs/Sand
chirality ++------+---+----+-+-+--++--------+-+--+---+++-+++-+---+-+-+-+--+-+-+++--++----+----+-+-+-------+-- chirality
bends S SSSS SSS S SS SSS SSSS SSS SSSSSS SSS SSS SSS bends
turns TTTT TTTT TTTT TTTT TTTT TTTT TTTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33< >33< >33< >>3<< 3-turns
bridge-2 BB CCCCC A B C D D bridge-2
bridge-1 A AAA BB CCCCC DDDDD DDDDD EEEE*E EEEEE BFFFFF FFFFF GGGG bridge-1
sheets AAA AAAAA AAAAA BBBBB BBBBB CCCCCC CCCCC DDDDD DDDDD EEEE sheets
4-turns 4-turns
summary B SEEEetTTeEEEEETTEEEEE S SS EEEEETTEEEEESSSS EEEEEETTEEEEE SSSSSSBEEEEETTEEEEE tTTtEEEEeGGGe summary
sequence MGNRAFKSHHGHFLSAEGEAVKTHHGHHDHHTHFHVENHGGKVALKTHCGKYLSIGDHKQVYLSHHLHGDHSLFHLEHHGGKVSIKGHHHHYISADHHGH sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEESS SSTT BEEE Kabs/Sand
chirality +---+-+-+++----- chirality
bends SS SSSS bends
turns TTTT turns
5-turns 5-turns
3-turns >33< 3-turns
bridge-2 bridge-2
bridge-1 GGGG CAAA bridge-1
sheets EEEE AAA sheets
4-turns 4-turns
summary EEEESS StTTtBEEE summary
sequence VSTKEHHDHDTTFEEIII sequence
110