Secondary structure calculation program - copyright by David Keith Smith, 1989
3nul-.pdb
3NUL ACTIN-BINDING PROTEIN MOL_ID: 1; MOL_ID: 1;
Sequence length - 127
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 2 SER S h > T 0 0 999.9 166.5 178.1 999.9 999.9 999.9 0 0.0 5 -2.2 0 0.0 0 0.0 4 23
2 3 TRP W H H > T + 0 0 -62.6 -39.6 179.9 51.3 999.9 23.6 0 0.0 6 -1.6 0 0.0 0 0.0 8 33
3 4 GLN Q H H > TS+ 0 0 -65.0 -38.2 180.0 51.1 108.7 29.0 0 0.0 7 -3.0 0 0.0 0 0.0 9 30
4 5 SER S H H > >TS+ 0 0 -67.0 -38.6 178.6 57.3 103.9 28.7 0 0.0 8 -2.8 0 0.0 9 -0.7 8 28
5 6 TYR Y H H X >TS+ 0 0 -58.6 -37.8 178.8 40.1 114.6 24.0 1 -2.2 10 -2.1 0 0.0 9 -0.9 10 42
6 7 VAL V H H < 5TS+ 0 0 -73.9 -54.1 -177.5 37.4 122.9 12.8 2 -1.6 0 0.0 0 0.0 0 0.0 14 48
7 8 ASP D H H < 5TS+ 0 0 -63.9 -47.0 -175.2 27.8 130.3 25.4 3 -3.0 0 0.0 0 0.0 0 0.0 9 34
8 9 A ASP D H H < 5TS+ 0 0 -96.9 -15.4 178.7 29.8 131.9 55.8 4 -2.8 0 0.0 0 0.0 0 0.0 7 34
9 10 HIS H T h < TS- 16 0 -132.2 121.5 -179.7 -13.4 73.8 174.2 16 -3.6 16 -2.3 0 0.0 0 0.0 7 29
14 16 GLU E T T 3 TS- 0 0 55.5 33.1 179.1 -51.8 131.7 37.4 0 0.0 0 0.0 0 0.0 0 0.0 4 19
15 17 GLY G T T 3 TS+ 0 0 88.4 -2.8 -179.1 85.1 124.6 67.8 0 0.0 0 0.0 0 0.0 0 0.0 5 17
16 18 ASN N B B A < T - 13 0 -128.3 165.1 178.0 -167.2 52.4 144.1 13 -2.3 13 -3.6 0 0.0 0 0.0 7 29
17 19 HIS H - 0 0 -146.7 165.6 179.4 -70.1 39.5 162.0 0 0.0 0 0.0 0 0.0 0 0.0 8 40
18 20 LEU L - 0 0 -54.1 145.3 177.9 -134.1 35.1 102.6 10 -0.6 0 0.0 0 0.0 0 0.0 13 50
19 21 THR T S S S- 0 0 -69.3 -37.2 178.7 -11.3 86.4 23.4 102 -2.0 0 0.0 0 0.0 0 0.0 9 43
20 22 ALA A E E AA - 102 0 -159.8 155.5 -179.2 -176.4 66.7 171.2 102 -1.4 102 -3.0 0 0.0 0 0.0 12 50
21 23 ALA A E E AA + 101 0 -152.8 160.0 178.8 173.4 3.5 169.0 0 0.0 34 -2.5 0 0.0 0 0.0 15 59
22 24 ALA A E E AAB - 100 33 -165.8 158.2 176.0 -139.9 25.6 170.9 100 -2.0 100 -3.1 0 0.0 0 0.0 14 59
23 25 ILE I E E AAB - 99 32 -125.2 118.9 -179.4 -177.0 29.6 178.1 32 -2.8 31 -2.4 0 0.0 32 -1.8 14 59
24 26 LEU L E E AAB - 98 30 -116.0 151.2 175.5 -113.7 29.3 152.2 98 -2.7 98 -2.6 0 0.0 0 0.0 14 51
25 27 GLY G E E AA > T - 97 0 -73.2 160.1 178.7 -108.1 37.9 115.2 29 -2.6 28 -2.4 0 0.0 0 0.0 11 38
26 28 GLN Q T e 3 TS+ 0 0 -66.0 -7.7 177.2 68.1 121.7 49.0 96 -1.9 0 0.0 0 0.0 0 0.0 8 41
27 29 ASP D T T 3 TS- 0 0 -83.4 -7.4 -179.6 -109.0 121.4 57.4 0 0.0 0 0.0 0 0.0 0 0.0 5 29
28 30 GLY G S t < TS+ 0 0 97.6 -10.5 -179.2 137.2 73.6 75.4 25 -2.4 0 0.0 0 0.0 0 0.0 8 37
29 31 A SER S e - 0 0 -71.5 146.1 -179.6 -112.7 59.1 112.9 0 0.0 25 -2.6 0 0.0 31 -0.5 7 31
30 32 VAL V E E AB + 24 0 -82.7 120.9 177.5 174.5 33.7 132.2 0 0.0 0 0.0 0 0.0 0 0.0 9 35
31 33 TRP W E E A* S- 0 0 -88.1 -43.8 175.0 -19.0 75.6 30.2 23 -2.4 0 0.0 29 -0.5 0 0.0 10 35
32 34 ALA A E E AB + 23 0 -159.4 147.5 178.7 174.9 67.6 165.3 23 -1.8 23 -2.8 0 0.0 0 0.0 10 40
33 35 A GLN Q E E AB - 22 0 -150.1 162.9 176.6 -110.4 29.4 165.8 0 0.0 0 0.0 0 0.0 0 0.0 12 39
34 36 SER S e > T - 0 0 -88.2 169.6 -177.1 -93.5 46.1 120.2 21 -2.5 37 -1.7 0 0.0 0 0.0 10 36
35 37 ALA A T T 3 TS+ 0 0 -54.8 -36.6 -178.1 41.6 121.0 40.6 0 0.0 0 0.0 0 0.0 0 0.0 5 26
36 38 LYS K T T 3 TS+ 0 0 -98.7 9.4 -179.3 134.2 77.4 73.8 0 0.0 0 0.0 0 0.0 0 0.0 7 28
37 39 PHE F t < T - 0 0 -63.5 129.8 -179.7 -126.1 53.8 114.9 34 -1.7 0 0.0 0 0.0 0 0.0 9 40
38 40 PRO P - 0 0 -74.8 156.1 177.1 -106.4 19.7 109.2 0 0.0 0 0.0 0 0.0 0 0.0 6 38
39 41 GLN Q - 0 0 -82.2 129.2 -179.5 -146.9 37.7 135.2 0 0.0 0 0.0 0 0.0 0 0.0 5 30
40 42 LEU L - 0 0 -97.9 150.5 180.0 -118.6 11.8 136.4 0 0.0 0 0.0 0 0.0 0 0.0 9 43
41 43 LYS K h > > T - 0 0 -86.5 149.6 179.5 -121.1 19.7 125.2 0 0.0 45 -1.7 0 0.0 44 -0.8 9 25
42 44 PRO P H H > 3 TS+ 0 0 -54.7 -43.0 179.3 54.6 115.4 24.6 0 0.0 46 -2.5 0 0.0 0 0.0 7 26
43 45 GLN Q H H > 3 TS+ 0 0 -62.2 -27.5 179.3 53.9 105.2 37.8 0 0.0 47 -2.2 0 0.0 0 0.0 6 26
44 46 GLU E H H > < TS+ 0 0 -75.6 -36.7 177.3 47.5 108.7 27.6 41 -0.8 48 -2.1 0 0.0 0 0.0 11 39
45 47 A ILE I H H X TS+ 0 0 -68.2 -39.3 177.4 51.5 111.9 26.7 41 -1.7 49 -2.4 0 0.0 0 0.0 10 45
46 48 ASP D H H X TS+ 0 0 -61.3 -44.2 179.9 49.6 110.0 22.0 42 -2.5 50 -2.5 0 0.0 0 0.0 8 35
47 49 GLY G H H X TS+ 0 0 -62.2 -41.0 179.4 51.3 109.2 27.6 43 -2.2 51 -2.3 0 0.0 0 0.0 9 42
48 50 ILE I H H X TS+ 0 0 -61.9 -47.0 -179.2 47.4 111.6 19.5 44 -2.1 52 -1.8 0 0.0 0 0.0 10 58
49 51 LYS K H H X TS+ 0 0 -64.5 -38.5 179.2 50.5 111.0 25.9 45 -2.4 53 -1.8 0 0.0 0 0.0 8 47
50 52 LYS K H H X TS+ 0 0 -66.6 -37.2 179.6 52.2 109.5 25.9 46 -2.5 54 -3.2 0 0.0 0 0.0 9 35
51 53 ASP D H H < TS+ 0 0 -68.1 -33.6 178.0 50.5 108.1 33.6 47 -2.3 0 0.0 0 0.0 0 0.0 12 41
52 54 PHE F H H < TS+ 0 0 -70.8 -34.4 -179.7 41.9 117.0 29.2 48 -1.8 0 0.0 0 0.0 0 0.0 12 40
53 55 GLU E H H < TS+ 0 0 -77.8 -39.4 -178.7 28.5 128.6 27.5 49 -1.8 0 0.0 0 0.0 0 0.0 7 28
54 56 GLU E S h < > TS- 0 0 -126.6 83.5 -179.5 -142.3 88.9 139.3 50 -3.2 57 -1.7 0 0.0 0 0.0 8 23
55 57 PRO P T T 3 TS+ 0 0 -46.3 136.5 179.5 29.2 84.5 94.0 0 0.0 0 0.0 0 0.0 0 0.0 8 32
56 58 GLY G T T 3 TS+ 0 0 92.4 -5.3 -179.8 120.6 81.3 71.0 0 0.0 0 0.0 0 0.0 0 0.0 7 29
57 59 PHE F S t < TS+ 0 0 -56.0 -52.9 -177.6 32.8 82.2 20.9 54 -1.7 0 0.0 0 0.0 0 0.0 8 34
58 60 LEU L S t > > TS+ 0 0 -78.9 -23.0 -176.3 90.7 96.6 44.0 0 0.0 62 -2.7 0 0.0 61 -0.7 11 38
59 61 ALA A T T 4 3 TS+ 0 0 -43.8 -52.2 -179.2 53.7 80.3 33.3 0 0.0 0 0.0 0 0.0 0 0.0 9 34
60 62 PRO P T T 4 3 TS+ 0 0 -55.1 -41.2 -176.1 17.4 126.8 27.2 0 0.0 0 0.0 0 0.0 0 0.0 6 24
61 63 THR T T T 4 < TS- 0 0 -114.0 -8.1 175.9 -96.5 113.1 57.7 58 -0.7 0 0.0 0 0.0 0 0.0 5 25
62 64 GLY G t < T - 0 0 114.0 156.1 177.6 -84.3 26.3 102.4 58 -2.7 64 -0.6 0 0.0 0 0.0 9 37
63 65 LEU L E E BC - 70 0 -97.7 115.7 -179.1 -156.5 45.1 154.7 70 -2.8 70 -2.6 0 0.0 0 0.0 11 49
64 66 PHE F E E BC + 69 0 -101.4 133.0 -178.6 174.2 16.8 149.3 62 -0.6 0 0.0 0 0.0 0 0.0 9 40
65 67 LEU L E E BC > TS- 68 0 -139.1 115.6 -177.4 -12.0 76.1 164.5 68 -2.3 68 -1.7 0 0.0 0 0.0 11 48
66 68 GLY G T T 3 TS- 0 0 64.3 27.1 -179.5 -56.3 129.6 35.6 0 0.0 0 0.0 0 0.0 0 0.0 9 33
67 69 GLY G T T 3 TS+ 0 0 83.9 -1.3 -179.4 126.3 112.5 65.5 0 0.0 0 0.0 0 0.0 0 0.0 7 22
68 70 GLU E E E BC < T - 65 0 -95.4 131.3 179.3 -129.6 58.1 141.3 65 -1.7 65 -2.3 0 0.0 0 0.0 6 31
69 71 LYS K E E BC 64 0 -84.1 127.2 175.4 999.9 999.9 129.3 0 0.0 0 0.0 0 0.0 0 0.0 8 34
70! 72 TYR Y E E BC 63 0 -116.9 999.9 999.9 999.9 999.9 166.0 63 -2.6 63 -2.8 0 0.0 0 0.0 11 42
71! 74 VAL V 0 0 999.9 134.1 175.4 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 11 40
72 75 ILE I E E AD - 81 0 -122.2 173.7 -176.9 -50.2 999.9 141.1 81 -2.6 81 -0.6 0 0.0 0 0.0 8 40
73 76 GLN Q E E A* + 0 0 -49.7 126.9 178.7 168.3 66.1 100.8 0 0.0 0 0.0 0 0.0 0 0.0 6 32
74 77 GLY G E E A* - 0 0 -119.1 -156.5 179.0 -91.1 39.4 104.6 0 0.0 0 0.0 0 0.0 0 0.0 8 41
75 78 A GLU E E E >AD > T - 79 0 -128.6 119.5 -177.0 -99.7 51.0 172.3 79 -2.5 79 -2.4 0 0.0 78 -2.3 7 37
76 79 GLN Q T T 4 3 TS- 0 0 -45.3 120.4 179.4 -12.0 99.0 96.7 0 0.0 0 0.0 0 0.0 0 0.0 7 28
77 80 GLY G T T 4 3 TS+ 0 0 69.1 0.3 -175.9 60.5 135.3 72.2 0 0.0 0 0.0 0 0.0 0 0.0 10 37
78 81 ALA A T e 4 < TS+ 0 0 -126.1 -38.6 -178.1 28.3 99.3 43.3 75 -2.3 93 -2.8 0 0.0 0 0.0 10 45
79 82 VAL V E E T - 0 87 -150.2 100.9 -178.3 -52.3 67.1 144.6 87 -1.8 87 -1.3 0 0.0 0 0.0 8 34
85 88 GLY G T T 3 TS- 0 0 64.4 -144.0 179.4 -14.6 122.7 112.0 0 0.0 0 0.0 0 0.0 0 0.0 5 23
86 89 A PRO P T T 3 TS+ 0 0 -63.6 3.0 -155.6 45.4 135.6 45.7 0 0.0 0 0.0 0 0.0 0 0.0 7 24
87 90 A GLY G E E AE < T + 84 0 -139.3 -167.1 -178.3 171.0 60.0 94.4 84 -1.3 84 -1.8 0 0.0 0 0.0 12 36
88 91 GLY G E E AEF - 83 103 173.2 -156.5 -176.3 -101.1 23.0 165.7 103 -2.2 103 -2.3 0 0.0 0 0.0 14 48
89 92 VAL V E E AEF - 82 102 -159.5 156.2 176.2 -152.4 8.5 170.8 82 -2.0 82 -2.1 0 0.0 0 0.0 13 60
90 93 THR T E E AEF - 81 101 -135.0 134.2 178.5 -168.5 8.8 174.7 101 -2.1 101 -2.0 0 0.0 0 0.0 15 65
91 94 ILE I E E AEF - 80 100 -127.5 119.6 -177.4 -167.8 8.1 171.9 80 -2.6 80 -2.6 0 0.0 0 0.0 12 76
92 95 LYS K E E AEF - 79 99 -113.3 127.5 -179.2 -141.2 11.8 158.9 99 -2.6 99 -2.8 0 0.0 0 0.0 13 63
93 96 A LYS K E E A F + 0 98 -90.6 133.5 177.0 178.1 21.5 133.7 78 -2.8 0 0.0 0 0.0 0 0.0 12 54
94 97 THR T e - 0 0 -115.3 -170.3 -179.9 -82.4 50.2 122.6 97 -2.5 0 0.0 0 0.0 0 0.0 13 43
95 98 ASN N S S S+ 0 0 -64.8 -36.0 -177.2 4.6 123.8 27.6 0 0.0 0 0.0 0 0.0 0 0.0 8 31
96 99 GLN Q S e S+ 0 0 -126.6 -10.3 -176.4 46.4 124.6 56.3 127 -1.9 26 -1.9 0 0.0 0 0.0 8 36
97 100 ALA A E E AA - 25 0 -131.3 -180.0 178.7 -128.6 61.0 131.2 127 -0.7 94 -2.5 0 0.0 0 0.0 11 51
98 101 LEU L E E AAF - 24 93 -131.3 120.9 -179.6 -152.7 22.9 175.0 24 -2.6 24 -2.7 0 0.0 100 -0.5 12 62
99 102 VAL V E E AAF - 23 92 -101.6 124.1 -179.1 -166.7 13.9 153.0 92 -2.8 92 -2.6 0 0.0 0 0.0 15 66
100 103 PHE F E E AAF + 22 91 -113.9 142.3 177.4 178.5 11.6 154.7 22 -3.1 22 -2.0 98 -0.5 0 0.0 13 77
101 104 GLY G E E AAF - 21 90 -143.4 123.0 178.7 -167.4 6.9 171.6 90 -2.0 90 -2.1 0 0.0 0 0.0 15 66
102 105 PHE F E E AAF - 20 89 -109.4 134.5 179.6 -177.9 14.9 161.9 20 -3.0 19 -2.0 0 0.0 20 -1.4 13 64
103 106 TYR Y E E A F - 0 88 -133.8 161.5 177.2 -165.1 15.5 155.3 88 -2.3 88 -2.2 0 0.0 0 0.0 14 50
104 107 ASP D - 0 0 -137.3 153.9 177.9 -48.0 44.7 159.2 0 0.0 0 0.0 0 0.0 0 0.0 10 35
105 108 GLU E 0 0 -54.6 150.5 -0.1 999.9 999.9 102.1 0 0.0 0 0.0 0 0.0 0 0.0 6 28
106! 109 PRO P 0 0 -79.2 999.9 999.9 999.9 999.9 166.6 0 0.0 0 0.0 0 0.0 0 0.0 4 24
107! 111 THR T h > T 0 0 999.9 165.1 177.6 999.9 999.9 999.9 0 0.0 111 -2.4 0 0.0 0 0.0 9 37
108 112 GLY G H H > T + 0 0 -59.8 -38.9 179.5 55.3 999.9 25.2 0 0.0 112 -3.1 0 0.0 0 0.0 10 45
109 113 GLY G H H > TS+ 0 0 -62.7 -38.9 180.0 46.6 108.6 26.2 0 0.0 113 -2.2 0 0.0 0 0.0 6 39
110 114 GLN Q H H > TS+ 0 0 -71.5 -38.7 178.0 47.5 113.4 27.1 0 0.0 114 -2.1 0 0.0 0 0.0 8 41
111 115 CYS C H H X TS+ 0 0 -65.4 -45.4 178.4 54.0 110.5 21.1 107 -2.4 115 -2.6 0 0.0 0 0.0 14 50
112 116 ASN N H H X TS+ 0 0 -54.0 -47.0 -179.5 50.3 108.3 22.8 108 -3.1 116 -2.7 0 0.0 0 0.0 9 52
113 117 LEU L H H X TS+ 0 0 -59.7 -52.0 -177.3 42.0 113.2 17.9 109 -2.2 117 -2.6 0 0.0 0 0.0 8 44
114 118 VAL V H H X TS+ 0 0 -64.3 -43.3 -179.4 41.5 120.9 23.9 110 -2.1 118 -1.4 0 0.0 0 0.0 10 49
115 119 VAL V H H X TS+ 0 0 -71.0 -48.0 -179.0 42.3 119.3 19.9 111 -2.6 119 -2.3 0 0.0 0 0.0 15 59
116 120 GLU E H H X TS+ 0 0 -70.4 -37.1 179.2 53.2 111.9 26.2 112 -2.7 120 -2.6 0 0.0 0 0.0 10 50
117 121 ARG R H H X TS+ 0 0 -65.4 -37.2 178.6 46.9 111.8 26.9 113 -2.6 121 -1.9 0 0.0 0 0.0 8 40
118 122 LEU L H H X TS+ 0 0 -67.3 -44.8 179.2 51.3 111.6 18.6 114 -1.4 122 -2.8 0 0.0 0 0.0 12 48
119 123 GLY G H H X TS+ 0 0 -57.5 -41.7 179.2 49.9 109.9 25.3 115 -2.3 123 -2.7 0 0.0 0 0.0 12 48
120 124 ASP D H H X TS+ 0 0 -65.7 -38.6 177.9 49.4 110.0 29.6 116 -2.6 124 -2.4 0 0.0 0 0.0 9 34
121 125 TYR Y H H X TS+ 0 0 -65.4 -43.5 179.3 49.8 111.6 21.6 117 -1.9 125 -1.6 0 0.0 0 0.0 8 33
122 126 LEU L H H < >TS+ 0 0 -60.4 -44.9 178.4 50.9 110.2 18.7 118 -2.8 127 -3.3 0 0.0 0 0.0 11 41
123 127 ILE I H H < >5TS+ 0 0 -59.3 -46.4 179.1 47.6 110.5 22.7 119 -2.7 126 -1.8 0 0.0 0 0.0 10 27
124 128 GLU E H H < 35TS+ 0 0 -65.9 -24.7 179.0 55.0 109.2 38.6 120 -2.4 0 0.0 0 0.0 0 0.0 7 17
125 129 SER S T h < 35TS- 0 0 -87.5 6.4 179.8 -110.0 123.5 72.0 121 -1.6 0 0.0 0 0.0 0 0.0 6 19
126 130 GLU E T T <5T 0 0 70.6 23.6 178.5 999.9 999.9 45.0 123 -1.8 0 0.0 0 0.0 0 0.0 6 16
127 131 LEU L t >555<< 5-turns
3-turns >33< >33< >33< >33< >33<>33< >33< >33< >33< 3-turns
bridge-2 BBB EEEEEE FFFFFF FFF bridge-2
bridge-1 A A AAAAAA B*BB CCC CCC D**D D*D EEEEEE AAAA bridge-1
sheets AAAAAA AAAA BBB BBB AAAA AAAAAA AAAAAAA AAAA sheets
4-turns >>>>X<<<< >>>>XXXXXX<<<< >444< >444< 4-turns
summary hHHHHHHHht BTTB SEEEEEEeTteEEEEeTTt hHHHHHHHHHHHHhTTttTTTtEEETTEEE EEEETTeEEEEEETTEEEEEEEeSeEEEE summary
sequence SWQSYVDDHLCDVEGNHLTAAAILGQDGSVWAQSAKFPQLKPQEIDGIKKDFEEPGFLAPTGLFLGGEKYVIQGEQGAVIRGKKGPGGVTIKKTNQALVF sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEE HHHHHHHHHHHHHHHHHTT Kabs/Sand
chirality ---- +++++++++++++++++- chirality
bends SSSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< 3-turns
bridge-2 FFF bridge-2
bridge-1 AA bridge-1
sheets AAA sheets
4-turns >>>>XXXXXXXXXXX<<<< 4-turns
summary EEE hHHHHHHHHHHHHHHHHHhTt summary
sequence GFYDEPTGGQCNLVVERLGDYLIESEL sequence
110 120
Messages
chain break between 10( 11 ) and 11( 13 )
chain break between 70( 72 ) and 71( 74 )
chain break between 106( 109 ) and 107( 111 )