Secondary structure calculation program - copyright by David Keith Smith, 1989
1e9mA.pdb
1E9M IRON-SULFUR PROTEIN MOL_ID: 1; MOL_ID: 1;
Sequence length - 106
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 ALA A e 0 0 999.9 131.9 179.1 999.9 999.9 999.9 0 0.0 17 -3.4 0 0.0 0 0.0 13 32
2 A 2 LYS K E E AA - 16 0 -85.4 131.7 179.1 -168.0 999.9 134.4 0 0.0 96 -3.4 0 0.0 97 -0.7 11 37
3 A 3 ILE I E E AAb - 15 97 -120.2 128.9 -179.7 -153.0 6.6 168.8 15 -3.1 15 -2.3 0 0.0 5 -0.5 16 54
4 A 4 ILE I E E AAb - 14 98 -108.9 127.6 179.4 -167.7 7.0 154.4 97 -3.2 99 -3.1 0 0.0 0 0.0 12 50
5 A 5 PHE F E E AAb - 13 99 -113.5 124.9 -179.9 -168.5 2.7 162.5 13 -3.6 13 -2.9 3 -0.5 7 -0.5 13 55
6 A 6 ILE I E E AAb - 12 100 -118.4 117.5 179.5 -135.9 16.4 162.1 99 -2.8 101 -2.7 0 0.0 0 0.0 13 40
7 A 7 GLU E e > T - 0 0 -63.3 162.9 -179.4 -100.5 33.0 99.6 11 -2.7 10 -2.4 5 -0.5 0 0.0 13 33
8 A 8 HIS H T T 3 TS+ 0 0 -57.2 -23.5 -179.4 55.1 124.4 42.9 0 0.0 0 0.0 0 0.0 0 0.0 9 31
9 A 9 ASN N T T 3 TS- 0 0 -91.9 1.0 179.0 -98.8 125.1 66.0 0 0.0 0 0.0 0 0.0 0 0.0 5 19
10 A 10 GLY G S t < TS+ 0 0 100.5 -5.5 179.8 148.4 70.8 67.6 7 -2.4 0 0.0 0 0.0 0 0.0 6 22
11 A 11 THR T e - 0 0 -67.9 127.4 -177.7 -141.0 38.9 119.8 0 0.0 7 -2.7 0 0.0 0 0.0 7 22
12 A 12 ARG R E E AA - 6 0 -98.3 132.8 179.4 -175.0 19.0 140.0 0 0.0 0 0.0 0 0.0 0 0.0 8 29
13 A 13 HIS H E E AA - 5 0 -127.6 124.1 -179.4 -164.1 6.2 172.4 5 -2.9 5 -3.6 0 0.0 0 0.0 8 36
14 A 14 GLU E E E AA + 4 0 -112.7 134.6 179.0 171.9 11.7 155.5 0 0.0 0 0.0 0 0.0 0 0.0 8 35
15 A 15 VAL V E E AA - 3 0 -139.1 153.9 178.9 -132.9 28.4 166.1 3 -2.3 3 -3.1 0 0.0 17 -0.5 10 38
16 A 16 GLU E E E AA - 2 0 -106.9 124.7 -178.6 -172.5 28.4 158.1 0 0.0 0 0.0 0 0.0 0 0.0 8 36
17 A 17 ALA A e - 0 0 -125.5 133.5 179.2 -126.4 21.7 166.3 1 -3.4 0 0.0 15 -0.5 0 0.0 10 38
18 A 18 LYS K t > T - 0 0 -72.9 142.3 179.5 -95.5 42.0 118.2 0 0.0 21 -1.8 0 0.0 0 0.0 8 30
19 A 19 PRO P T T 3 TS+ 0 0 -56.2 138.4 -179.7 42.4 111.3 108.0 0 0.0 0 0.0 0 0.0 0 0.0 9 28
20 A 20 GLY G T T 3 TS+ 0 0 112.3 -29.7 177.9 103.3 88.2 89.4 90 -2.4 0 0.0 0 0.0 0 0.0 7 27
21 A 21 LEU L S t < TS- 0 0 -78.3 162.3 177.5 -117.4 74.0 115.2 18 -1.8 90 -3.3 0 0.0 0 0.0 10 34
22 A 22 THR T B h > A T - 89 0 -96.0 163.9 179.4 -112.0 22.5 127.1 0 0.0 26 -2.2 0 0.0 0 0.0 12 50
23 A 23 VAL V H H > TS+ 0 0 -63.3 -32.2 179.2 56.8 119.1 31.3 88 -2.1 27 -1.8 0 0.0 0 0.0 13 67
24 A 24 MET M H H > TS+ 0 0 -63.5 -47.4 179.2 46.4 107.5 19.3 85 -1.3 28 -3.3 0 0.0 0 0.0 14 64
25 A 25 GLU E H H > TS+ 0 0 -61.2 -40.3 179.2 57.9 108.0 25.6 0 0.0 29 -2.8 0 0.0 0 0.0 9 47
26 A 26 ALA A H H < TS+ 0 0 -56.9 -40.0 179.8 37.7 114.4 27.6 22 -2.2 0 0.0 0 0.0 0 0.0 13 52
27 A 27 ALA A H H < >>TS+ 0 0 -76.8 -50.2 -179.1 47.4 118.6 19.7 23 -1.8 32 -2.7 0 0.0 30 -0.6 13 54
28 A 28 ARG R H H < >5TS+ 0 0 -57.5 -52.2 -178.4 46.1 113.1 21.8 24 -3.3 31 -1.3 0 0.0 0 0.0 11 42
29 A 29 ASP D T h < 35TS+ 0 0 -70.3 -13.2 -179.6 48.9 114.7 50.8 25 -2.8 0 0.0 0 0.0 0 0.0 7 34
30 A 30 ASN N T T <5TS- 0 0 -111.5 14.8 178.1 -109.2 115.2 76.9 27 -0.6 0 0.0 0 0.0 0 0.0 7 29
31 A 31 GLY G T T <5T + 0 0 67.3 30.8 179.2 166.6 54.3 39.4 28 -1.3 0 0.0 0 0.0 0 0.0 6 28
32 A 32 VAL V t > T + 0 0 54.8 49.7 -178.6 175.2 11.2 24.7 47 -1.9 40 -1.5 0 0.0 0 0.0 13 45
38 A 38 ASP D T T 3 TS+ 0 0 -54.7 -41.0 -178.0 48.2 72.7 32.1 0 0.0 0 0.0 0 0.0 0 0.0 8 31
39 A 39 CYS C T T 3 TS- 0 0 -83.5 -0.5 179.0 -118.2 109.3 61.3 0 0.0 0 0.0 0 0.0 0 0.0 8 28
40 A 40 GLY G S t < TS- 0 0 73.1 27.6 179.1 -49.8 71.5 39.0 37 -1.5 0 0.0 0 0.0 0 0.0 6 28
41 A 41 GLY G S S S+ 0 0 82.9 27.3 179.8 127.6 99.8 39.0 0 0.0 0 0.0 0 0.0 0 0.0 10 37
42 A 42 ALA A S S S- 0 0 -96.0 6.2 179.5 -117.2 77.8 70.7 0 0.0 0 0.0 0 0.0 0 0.0 7 33
43 A 43 CYS C S S S+ 0 0 58.7 48.1 -179.2 106.1 87.7 21.7 0 0.0 0 0.0 0 0.0 0 0.0 12 41
44 A 44 ALA A S S S+ 0 0 -142.6 20.5 -179.7 41.6 70.5 80.0 0 0.0 0 0.0 0 0.0 0 0.0 7 32
45 A 45 CYS C S S S- 0 0 -140.5 -22.4 -179.3 -143.6 74.2 56.9 0 0.0 0 0.0 0 0.0 0 0.0 11 35
46 A 46 SER S t > T + 0 0 60.5 16.7 179.4 120.2 65.1 51.6 0 0.0 49 -0.7 0 0.0 0 0.0 14 48
47 A 47 THR T T T 3 T + 0 0 -96.2 20.9 177.5 62.7 64.6 82.2 0 0.0 36 -2.2 0 0.0 37 -1.9 12 48
48 A 48 CYS C T e 3 TS+ 0 0 -122.7 12.3 -179.7 142.1 77.5 83.7 0 0.0 85 -1.8 0 0.0 0 0.0 14 60
49 A 49 HIS H E E AC < T + 84 0 -58.3 139.5 178.1 160.7 19.4 102.9 46 -0.7 0 0.0 0 0.0 0 0.0 15 65
50 A 50 ALA A E E AC - 83 0 -157.7 159.9 179.5 -112.4 40.1 168.0 83 -2.1 83 -2.2 0 0.0 52 -0.6 12 69
51 A 51 TYR Y E E ACD - 82 100 -101.6 116.1 179.1 -140.0 29.5 152.4 100 -3.3 100 -3.3 0 0.0 0 0.0 12 56
52 A 52 VAL V E E A D - 0 99 -72.1 141.7 179.4 -102.5 31.6 119.7 81 -2.5 0 0.0 50 -0.6 0 0.0 12 51
53 A 53 ASP D h > > T - 0 0 -65.7 135.4 -179.7 -121.0 28.5 117.0 98 -2.4 56 -3.3 0 0.0 57 -1.2 11 39
54 A 54 PRO P H H > 3 TS+ 0 0 -45.0 -36.5 -179.5 64.3 112.1 35.4 0 0.0 58 -0.6 0 0.0 0 0.0 7 27
55 A 55 ALA A H H 4 3 TS+ 0 0 -64.0 -17.6 -178.4 34.5 112.7 45.4 0 0.0 0 0.0 0 0.0 0 0.0 5 22
56 A 56 TRP W H H 4 X TS+ 0 0 -113.6 -12.6 -178.4 93.9 88.0 55.8 53 -3.3 59 -2.1 0 0.0 0 0.0 10 36
57 A 57 VAL V H H < > TS+ 0 0 -50.6 -40.6 -179.1 49.4 88.8 31.4 53 -1.2 60 -1.1 0 0.0 0 0.0 10 35
58 A 58 ASP D T h < 3 TS+ 0 0 -79.1 -4.7 179.9 63.6 102.2 57.6 54 -0.6 0 0.0 0 0.0 0 0.0 7 23
59 A 59 LYS K T T < TS+ 0 0 -97.3 1.4 -179.6 82.7 90.7 65.7 56 -2.1 0 0.0 0 0.0 0 0.0 6 30
60 A 60 LEU L S t < TS- 0 0 -106.7 155.3 179.6 -95.6 89.5 136.6 57 -1.1 0 0.0 0 0.0 0 0.0 7 39
61 A 61 PRO P - 0 0 -64.5 149.1 179.9 -94.0 53.0 110.3 0 0.0 0 0.0 0 0.0 0 0.0 6 31
62 A 62 LYS K - 0 0 -65.3 141.9 -179.6 -106.0 44.7 110.5 0 0.0 0 0.0 0 0.0 0 0.0 4 26
63 A 63 ALA A - 0 0 -73.0 139.2 179.3 -129.3 30.2 117.5 0 0.0 0 0.0 0 0.0 0 0.0 7 35
64 A 64 LEU L h > > T - 0 0 -85.8 155.1 -179.9 -106.9 25.5 121.8 0 0.0 68 -2.2 0 0.0 67 -1.4 6 25
65 A 65 PRO P H H > 3 TS+ 0 0 -46.7 -45.7 179.9 58.1 120.0 29.3 0 0.0 69 -2.7 0 0.0 0 0.0 6 21
66 A 66 THR T H H > 3 TS+ 0 0 -56.5 -34.5 179.6 45.1 109.8 31.7 0 0.0 70 -0.9 0 0.0 0 0.0 7 27
67 A 67 GLU E H H > < TS+ 0 0 -75.5 -47.4 -179.4 48.7 112.3 21.4 64 -1.4 71 -2.1 0 0.0 0 0.0 12 41
68 A 68 THR T H H X TS+ 0 0 -61.9 -35.4 179.2 55.9 107.6 30.3 64 -2.2 72 -1.3 0 0.0 0 0.0 10 37
69 A 69 ASP D H H < TS+ 0 0 -64.9 -33.1 179.3 47.1 109.8 31.3 65 -2.7 0 0.0 0 0.0 0 0.0 8 30
70 A 70 MET M H H < > TS+ 0 0 -75.8 -35.9 -179.8 59.7 104.0 31.1 66 -0.9 73 -1.5 0 0.0 0 0.0 12 37
71 A 71 ILE I H H < > TS+ 0 0 -62.9 -28.5 179.4 70.7 90.8 35.4 67 -2.1 74 -1.5 0 0.0 0 0.0 13 45
72 A 72 ASP D T h < 3 TS+ 0 0 -57.8 -26.1 -180.0 48.5 100.1 37.6 68 -1.3 0 0.0 0 0.0 0 0.0 7 32
73 A 73 PHE F T T < TS+ 0 0 -88.7 -13.2 -178.3 108.1 92.0 54.4 70 -1.5 0 0.0 0 0.0 0 0.0 9 31
74 A 74 ALA A S t < TS- 0 0 -66.5 159.3 179.5 -89.9 84.4 99.8 71 -1.5 76 -0.6 0 0.0 0 0.0 12 41
75 A 75 TYR Y S S S- 0 0 -73.4 113.7 179.7 -19.6 102.0 126.3 0 0.0 0 0.0 0 0.0 0 0.0 8 34
76 A 76 GLU E S S S- 0 0 52.2 63.4 179.9 -154.4 84.6 17.3 74 -0.6 0 0.0 0 0.0 0 0.0 5 32
77 A 77 PRO P - 0 0 -69.4 143.4 179.3 -144.8 4.2 112.8 0 0.0 0 0.0 0 0.0 0 0.0 9 37
78 A 78 ASN N t > T - 0 0 -111.7 117.7 -179.6 -147.4 4.6 162.5 0 0.0 82 -2.7 0 0.0 0 0.0 7 35
79 A 79 PRO P T T 4 TS+ 0 0 -53.0 -32.4 -178.4 40.7 96.7 39.8 0 0.0 0 0.0 0 0.0 0 0.0 5 30
80 A 80 ALA A T T 4 TS+ 0 0 -90.9 -31.5 -177.0 17.3 131.0 36.0 0 0.0 0 0.0 0 0.0 0 0.0 5 30
81 A 81 THR T T e 4 TS+ 0 0 -118.4 -17.4 -178.5 115.0 86.4 49.8 0 0.0 52 -2.5 0 0.0 0 0.0 10 39
82 A 82 SER S E E T - 49 0 -97.4 118.0 -177.7 -149.3 26.0 155.0 0 0.0 87 -1.9 0 0.0 0 0.0 14 68
85 A 85 THR T G e > TS+ 0 0 -63.0 -22.2 179.2 65.7 93.0 43.6 48 -1.8 24 -1.3 83 -0.7 88 -1.3 11 70
86 A 86 CYS C G G 3 TS+ 0 0 -75.5 -7.7 179.7 55.6 99.5 53.1 0 0.0 0 0.0 0 0.0 0 0.0 15 56
87 A 87 GLN Q G G < TS+ 0 0 -102.8 2.8 179.4 87.9 89.4 68.4 84 -1.9 89 -0.7 0 0.0 0 0.0 12 52
88 A 88 ILE I g < T - 0 0 -108.1 111.8 179.6 -152.9 66.5 154.0 85 -1.3 23 -2.1 0 0.0 0 0.0 11 60
89 A 89 LYS K B B A - 22 0 -83.4 133.9 179.1 -125.3 17.6 130.2 87 -0.7 0 0.0 0 0.0 0 0.0 10 45
90 A 90 VAL V + 0 0 -80.2 136.8 176.1 166.5 36.0 126.7 21 -3.3 20 -2.4 0 0.0 0 0.0 13 43
91 A 91 THR T g > T - 0 0 -140.4 165.3 -179.6 -97.6 53.1 156.9 0 0.0 94 -2.2 0 0.0 0 0.0 10 32
92 A 92 SER S G G > TS+ 0 0 -56.6 -27.3 179.6 65.4 120.9 38.5 0 0.0 95 -1.4 0 0.0 0 0.0 7 27
93 A 93 LEU L G G 3 TS+ 0 0 -68.9 -19.6 -179.8 60.0 93.5 44.8 0 0.0 0 0.0 0 0.0 0 0.0 5 29
94 A 94 LEU L G G X TS+ 0 0 -92.3 13.0 178.9 135.5 71.4 74.5 91 -2.2 97 -2.7 0 0.0 0 0.0 11 40
95 A 95 ASP D T g < TS+ 0 0 -62.8 114.7 -179.3 21.5 76.6 118.3 92 -1.4 0 0.0 0 0.0 0 0.0 9 34
96 A 96 GLY G T T 3 TS+ 0 0 104.4 -0.7 179.4 164.3 86.3 66.1 2 -3.4 0 0.0 0 0.0 0 0.0 8 35
97 A 97 LEU L E E Ab < T - 3 0 -51.8 133.6 178.7 -148.2 25.5 103.2 94 -2.7 4 -3.2 2 -0.7 0 0.0 10 48
98 A 98 VAL V E E Ab - 4 0 -113.7 127.9 -179.2 -178.1 16.4 159.3 0 0.0 53 -2.4 0 0.0 0 0.0 11 53
99 A 99 VAL V E E AbD - 5 52 -126.5 132.2 179.7 -148.6 15.3 170.1 4 -3.1 6 -2.8 0 0.0 0 0.0 12 63
100 A 100 HIS H E E AbD - 6 51 -102.1 128.6 -179.1 -138.0 17.7 150.7 51 -3.3 51 -3.3 0 0.0 0 0.0 12 51
101 A 101 LEU L e - 0 0 -88.0 142.7 179.8 -120.8 16.8 128.0 6 -2.7 0 0.0 0 0.0 0 0.0 13 54
102 A 102 PRO P - 0 0 -74.2 166.7 -179.9 -109.9 26.0 105.8 0 0.0 0 0.0 0 0.0 0 0.0 13 46
103 A 103 GLU E S S S+ 0 0 -66.4 -30.2 -178.9 3.6 97.0 36.1 0 0.0 0 0.0 0 0.0 0 0.0 7 31
104 A 104 LYS K - 0 0 -156.0 157.8 -177.1 -130.6 66.0 173.2 0 0.0 0 0.0 0 0.0 0 0.0 6 33
105 A 105 GLN Q 0 0 -116.9 134.1 178.8 999.9 999.9 159.0 0 0.0 0 0.0 0 0.0 0 0.0 13 41
106 A 106 ILE I 0 0 -132.4 999.9 999.9 999.9 999.9 53.5 0 0.0 0 0.0 0 0.0 0 0.0 8 31
1e9mA.pdb
1E9M IRON-SULFUR PROTEIN MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEE TTS EEEEE TTSBHHHHHHTTT TT TTSSSSSS TTEEEE HHHHTTS HHHHHHHTTSSS TTTEEEGGG B GGGTTEEEE Kabs/Sand
chirality ------+-+---+----++--+++++++-+-+++-++--+-++-++++----++++++-----+++++++++-----++++--+++--+-+++++---- chirality
bends SSS SSS SSSSSSSS SS SSSSSSSS S SSSSSSS SSSSSSSSSSSS SSS SSS SSSSS bends
turns TTTT TTTTTTTTTTTTTTTTTT TTTT TTTT TTTTTTTT TTTTTTTTTTT TTTTT TTTTT TTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >>3<<>33< >33< >33< >33X>3<< >33< >>3<< >>3<< >>3X<3< 3-turns
bridge-2 bbbb DD DD bridge-2
bridge-1 AAAAA AAAAA A CCC CCC A bbbb bridge-1
sheets AAAAA AAAAA AAAA AAA AAAA sheets
4-turns >>>><<<< >>44<< >>>>X<<<< >444< 4-turns
summary eEEEEEeTTteEEEEEetTTthHHHHHHhTTtTTt tTTtSSSSStTeEEEEhHHHHhTt hHHHHHHHhTtSS tTTeEEEeGGgB gGGGgTEEEE summary
sequence AKIIFIEHNGTRHEVEAKPGLTVMEAARDNGVPGIDADCGGACACSTCHAYVDPAWVDKLPKALPTETDMIDFAYEPNPATSRLTCQIKVTSLLDGLVVH sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand S Kabs/Sand
chirality --+- chirality
bends S bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns 4-turns
summary e S summary
sequence LPEKQI sequence