Secondary structure calculation program - copyright by David Keith Smith, 1989
1d2vA.pdb
1D2V OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 104
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 CYS C 0 0 999.9 123.3 179.3 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 22
2 A 2 PRO P - 0 0 -63.8 164.6 -179.6 -114.6 999.9 98.7 0 0.0 0 0.0 0 0.0 0 0.0 4 18
3 A 3 GLU E S S S+ 0 0 -66.5 -51.9 177.6 8.5 95.4 17.4 0 0.0 0 0.0 0 0.0 0 0.0 4 15
4 A 4 GLN Q + 0 0 -131.2 156.3 -179.9 177.2 64.5 158.6 0 0.0 0 0.0 0 0.0 0 0.0 4 15
5 A 5 ASP D - 0 0 -156.0 138.6 179.1 -157.7 22.0 166.8 0 0.0 0 0.0 0 0.0 0 0.0 6 16
6 A 6 LYS K S S S+ 0 0 -92.4 -18.5 -176.6 45.6 78.9 44.0 0 0.0 0 0.0 0 0.0 0 0.0 4 14
7 A 7 TYR Y S S S- 0 0 -126.9 152.9 171.0 -104.2 84.4 152.5 0 0.0 0 0.0 0 0.0 0 0.0 4 16
8 A 8 ARG R - 0 0 -60.1 149.8 167.9 -115.9 39.6 109.8 0 0.0 0 0.0 0 0.0 0 0.0 7 22
9 A 9 THR T - 0 0 -78.5 164.5 -179.9 -116.8 23.3 115.8 0 0.0 0 0.0 0 0.0 0 0.0 8 23
10 A 10 ILE I S S S+ 0 0 -69.0 -43.0 -178.2 45.0 114.2 22.2 0 0.0 0 0.0 0 0.0 0 0.0 5 21
11 A 11 THR T S S S- 0 0 -78.3 -9.1 -174.5 -115.0 111.4 57.1 0 0.0 25 -2.6 0 0.0 0 0.0 6 25
12 A 12 GLY G t > T + 0 0 87.3 -13.6 177.5 153.1 65.3 75.3 0 0.0 15 -1.9 0 0.0 0 0.0 12 28
13 A 13 MET M T T 3 T + 0 0 -49.1 139.8 178.7 15.0 62.1 98.1 0 0.0 0 0.0 0 0.0 0 0.0 13 27
14 A 14 CYS C T T 3 TS+ 0 0 70.4 2.2 173.5 120.3 83.2 64.1 20 -2.1 0 0.0 0 0.0 0 0.0 12 26
15 A 15 ASN N S t < TS+ 0 0 -54.8 -49.7 174.2 43.0 83.9 13.0 12 -1.9 17 -0.8 0 0.0 0 0.0 12 24
16 A 16 ASN N S S S- 0 0 -95.2 106.7 -177.4 -162.5 81.3 148.0 0 0.0 0 0.0 0 0.0 0 0.0 9 23
17 A 17 ARG R S S S+ 0 0 -57.3 -47.0 -178.0 48.7 85.9 25.5 15 -0.8 0 0.0 0 0.0 0 0.0 7 22
18 A 18 ARG R S S S+ 0 0 -65.9 -31.2 178.6 18.2 131.9 36.7 0 0.0 0 0.0 0 0.0 0 0.0 4 16
19 A 19 SER S S t > TS- 0 0 -141.2 77.1 -177.2 -174.7 78.7 132.5 0 0.0 22 -1.9 0 0.0 0 0.0 7 19
20 A 20 PRO P T T 3 TS+ 0 0 -55.4 -11.9 178.9 60.7 75.3 62.5 0 0.0 14 -2.1 0 0.0 0 0.0 11 25
21 A 21 THR T T T > TS+ 0 0 -92.4 -12.0 -177.9 118.2 73.5 51.9 0 0.0 24 -2.4 0 0.0 0 0.0 12 24
22 A 22 LEU L T T < TS+ 0 0 -58.1 114.2 -178.9 2.6 92.2 110.7 19 -1.9 0 0.0 0 0.0 0 0.0 10 26
23 A 23 GLY G T T 3 TS+ 0 0 89.4 -9.5 177.3 130.4 104.5 69.1 0 0.0 0 0.0 0 0.0 0 0.0 7 27
24 A 24 ALA A t < T - 0 0 -75.7 153.9 -177.9 -94.4 63.0 116.2 21 -2.4 0 0.0 0 0.0 0 0.0 12 28
25 A 25 SER S S S S+ 0 0 -71.8 157.2 179.2 29.3 98.7 103.0 11 -2.6 0 0.0 0 0.0 0 0.0 8 27
26 A 26 ASN N S S S+ 0 0 61.9 42.1 177.5 123.9 90.0 28.9 0 0.0 0 0.0 0 0.0 0 0.0 4 23
27 A 27 ARG R - 0 0 -124.6 156.0 179.1 -94.9 68.3 153.2 0 0.0 0 0.0 0 0.0 0 0.0 6 22
28 A 28 ALA A - 0 0 -67.4 149.0 174.4 -104.6 46.1 112.9 0 0.0 0 0.0 0 0.0 0 0.0 4 24
29 A 29 PHE F - 0 0 -65.5 153.3 170.5 -106.8 36.7 110.4 0 0.0 0 0.0 0 0.0 0 0.0 4 19
30 A 30 VAL V - 0 0 -77.4 142.7 177.3 -131.2 30.2 128.0 0 0.0 32 -0.6 0 0.0 0 0.0 4 19
31 A 31 ARG R - 0 0 -96.2 121.4 172.5 -176.8 22.0 151.3 0 0.0 0 0.0 0 0.0 0 0.0 6 13
32 A 32 TRP W S S S+ 0 0 -84.8 -19.7 173.9 19.9 82.6 49.9 30 -0.6 0 0.0 0 0.0 0 0.0 4 8
33 A 33 LEU L S S S- 0 0 -144.0 152.7 178.7 -86.5 99.7 167.6 0 0.0 0 0.0 0 0.0 0 0.0 4 10
34 A 34 PRO P - 0 0 -58.8 138.9 178.7 -103.3 52.5 107.4 0 0.0 0 0.0 0 0.0 0 0.0 5 15
35 A 35 ALA A - 0 0 -65.0 147.6 -179.6 -142.6 25.9 108.7 0 0.0 37 -0.6 0 0.0 0 0.0 7 18
36 A 36 GLU E + 0 0 -119.9 97.8 178.1 162.9 30.4 154.4 0 0.0 0 0.0 0 0.0 0 0.0 7 21
37 A 37 TYR Y t > T - 0 0 -116.3 151.8 179.3 -116.4 48.7 152.3 35 -0.6 40 -1.8 0 0.0 0 0.0 10 21
38 A 38 GLU E T T 3 TS+ 0 0 -46.8 -49.1 -179.2 30.8 119.7 31.4 43 -2.3 0 0.0 0 0.0 0 0.0 13 25
39 A 39 ASP D T T 3 TS- 0 0 -97.4 10.1 -178.1 -108.0 118.1 78.7 0 0.0 0 0.0 0 0.0 0 0.0 6 20
40 A 40 GLY G S t < TS+ 0 0 86.0 -23.8 -174.7 44.5 106.2 83.7 37 -1.8 0 0.0 0 0.0 0 0.0 8 19
41 A 41 PHE F S S S- 0 0 -132.9 -11.9 -177.5 -15.6 124.8 49.5 0 0.0 0 0.0 0 0.0 0 0.0 8 15
42 A 42 SER S S S S+ 0 0 -162.7 -37.2 -178.9 97.7 89.6 59.4 0 0.0 0 0.0 0 0.0 0 0.0 7 14
43 A 43 LEU L - 0 0 -72.6 128.2 -179.6 -131.3 65.9 124.9 0 0.0 38 -2.3 0 0.0 0 0.0 9 19
44 A 44 PRO P t > T - 0 0 -77.1 150.6 175.9 -92.0 29.9 118.0 0 0.0 47 -1.9 0 0.0 0 0.0 8 25
45 A 45 TYR Y T T 3 TS+ 0 0 -61.7 134.3 -172.9 40.2 117.7 114.3 0 0.0 0 0.0 0 0.0 0 0.0 11 26
46 A 46 GLY G T T 3 TS+ 0 0 103.0 -6.2 -179.7 101.0 90.2 74.2 0 0.0 0 0.0 0 0.0 0 0.0 9 27
47 A 47 TRP W S t < TS+ 0 0 -75.3 -51.3 -174.4 52.1 72.3 21.3 44 -1.9 0 0.0 0 0.0 0 0.0 8 22
48 A 48 THR T S t > TS- 0 0 -100.6 124.6 -179.2 -118.7 88.4 144.3 0 0.0 51 -2.2 0 0.0 0 0.0 7 21
49 A 49 PRO P T T 3 TS+ 0 0 -58.5 131.1 -179.4 14.4 99.7 108.6 0 0.0 0 0.0 0 0.0 0 0.0 5 17
50 A 50 GLY G T T 3 TS+ 0 0 86.1 -9.3 -179.3 131.4 90.9 73.7 0 0.0 52 -0.8 0 0.0 0 0.0 5 19
51 A 51 VAL V t < T - 0 0 -86.5 112.9 178.7 -155.3 43.2 134.7 48 -2.2 0 0.0 0 0.0 0 0.0 11 22
52 A 52 LYS K - 0 0 -77.8 155.6 171.7 -129.1 13.3 113.2 50 -0.8 54 -0.6 0 0.0 0 0.0 9 22
53 A 53 ARG R B B A > TS- 56 0 -106.9 109.7 178.3 -28.6 85.1 161.5 56 -2.6 56 -1.4 0 0.0 0 0.0 9 24
54 A 54 ASN N T T 3 TS- 0 0 50.4 48.4 173.4 -42.1 129.2 24.7 52 -0.6 0 0.0 0 0.0 0 0.0 4 17
55 A 55 GLY G T T 3 TS+ 0 0 87.7 -3.5 -179.2 84.4 123.0 67.0 0 0.0 0 0.0 0 0.0 0 0.0 5 12
56 A 56 PHE F B B A < TS- 53 0 -131.9 151.0 179.0 -97.0 83.5 162.7 53 -1.4 53 -2.6 0 0.0 0 0.0 6 15
57 A 57 PRO P - 0 0 -61.3 145.6 173.3 -104.1 45.5 107.1 0 0.0 0 0.0 0 0.0 0 0.0 8 20
58 A 58 VAL V - 0 0 -68.5 122.8 -179.6 -127.8 38.9 130.5 0 0.0 0 0.0 0 0.0 0 0.0 9 25
59 A 59 ALA A - 0 0 -77.5 128.6 178.0 -110.3 23.4 130.0 0 0.0 0 0.0 0 0.0 0 0.0 7 26
60 A 60 LEU L h > T - 0 0 -57.8 127.4 178.7 -136.5 19.5 113.4 0 0.0 64 -2.3 0 0.0 0 0.0 7 23
61 A 61 ALA A H H > TS+ 0 0 -52.2 -40.5 179.4 52.1 106.9 30.2 0 0.0 65 -2.4 0 0.0 0 0.0 6 18
62 A 62 ARG R H H > TS+ 0 0 -68.7 -32.3 175.7 51.2 107.4 35.1 0 0.0 66 -2.2 0 0.0 0 0.0 6 13
63 A 63 ALA A H H > TS+ 0 0 -69.0 -42.6 179.1 47.7 111.3 20.1 0 0.0 67 -2.8 0 0.0 0 0.0 8 15
64 A 64 VAL V H H X >TS+ 0 0 -61.1 -42.8 179.5 49.7 112.8 22.0 60 -2.3 68 -2.4 0 0.0 69 -1.0 10 15
65 A 65 SER S H H X >TS+ 0 0 -62.0 -43.9 -178.7 46.2 113.1 24.2 61 -2.4 70 -2.1 0 0.0 69 -0.9 9 14
66 A 66 ASN N H H < 5TS+ 0 0 -65.6 -44.8 -172.0 35.7 120.9 23.0 62 -2.2 0 0.0 0 0.0 0 0.0 8 14
67 A 67 GLU E H H < 5TS+ 0 0 -86.0 -25.6 -175.3 20.2 133.1 43.7 63 -2.8 0 0.0 0 0.0 0 0.0 7 13
68 A 68 ILE I H H < 5TS+ 0 0 -116.5 -35.2 -174.7 38.0 127.3 42.5 64 -2.4 0 0.0 0 0.0 0 0.0 6 13
69 A 69 VAL V T h < T - 0 0 -63.5 123.0 -176.6 -140.7 33.6 117.2 0 0.0 75 -2.3 0 0.0 0 0.0 6 13
73 A 73 THR T G G > TS+ 0 0 -54.7 -41.1 -177.5 60.6 100.2 30.4 0 0.0 76 -2.3 0 0.0 0 0.0 5 10
74 A 74 ASP D G G 3 TS+ 0 0 -66.6 -8.3 176.5 63.3 97.0 50.3 0 0.0 0 0.0 0 0.0 0 0.0 4 8
75 A 75 GLN Q G G < TS+ 0 0 -86.9 -8.7 -178.8 132.2 73.2 59.9 72 -2.3 0 0.0 0 0.0 0 0.0 6 10
76 A 76 LEU L g < T - 0 0 -47.8 133.9 -179.0 -140.8 51.2 99.1 73 -2.3 0 0.0 0 0.0 0 0.0 6 12
77 A 77 THR T - 0 0 -106.9 116.7 178.6 -133.6 8.3 151.9 0 0.0 0 0.0 0 0.0 0 0.0 4 13
78 A 78 PRO P - 0 0 -65.0 132.7 177.3 -121.3 23.3 118.7 0 0.0 80 -0.9 0 0.0 0 0.0 4 15
79 A 79 ASP D t > T - 0 0 -78.6 109.0 -179.8 -163.7 20.7 135.0 0 0.0 82 -1.1 0 0.0 0 0.0 6 12
80 A 80 GLN Q T T 3 TS+ 0 0 -62.3 -27.4 -175.4 44.2 87.2 37.9 78 -0.9 0 0.0 0 0.0 0 0.0 4 11
81 A 81 GLU E T T 3 TS+ 0 0 -106.4 11.6 177.0 60.0 108.0 76.4 0 0.0 0 0.0 0 0.0 0 0.0 4 10
82 A 82 ARG R t < T - 0 0 -142.0 139.7 177.0 -142.8 65.3 176.3 79 -1.1 0 0.0 0 0.0 0 0.0 7 13
83 A 83 SER S h > > T - 0 0 -89.0 165.8 176.8 -110.3 34.0 119.3 0 0.0 86 -1.3 0 0.0 87 -0.8 7 14
84 A 84 LEU L H H > 3 TS+ 0 0 -65.0 -23.2 178.8 71.4 118.9 35.9 0 0.0 88 -2.6 0 0.0 0 0.0 6 16
85 A 85 MET M H H > 3 TS+ 0 0 -60.2 -30.9 175.4 61.9 88.7 34.0 0 0.0 89 -2.8 0 0.0 0 0.0 7 16
86 A 86 PHE F H H > < TS+ 0 0 -59.9 -45.1 174.2 43.6 107.6 24.0 83 -1.3 90 -1.3 0 0.0 0 0.0 8 16
87 A 87 MET M H H X TS+ 0 0 -63.3 -49.7 -173.3 50.2 114.2 16.6 83 -0.8 91 -1.7 0 0.0 0 0.0 8 17
88 A 88 GLN Q H H X TS+ 0 0 -64.9 -34.6 -178.9 52.4 106.5 32.8 84 -2.6 92 -2.2 0 0.0 0 0.0 8 14
89 A 89 TRP W H H X TS+ 0 0 -67.7 -36.0 177.0 58.3 105.9 25.4 85 -2.8 93 -3.3 0 0.0 0 0.0 8 15
90 A 90 GLY G H H X TS+ 0 0 -53.8 -54.9 179.4 41.8 108.8 21.0 86 -1.3 94 -2.7 0 0.0 0 0.0 8 16
91 A 91 GLN Q H H X TS+ 0 0 -61.5 -43.2 178.8 51.4 115.0 24.4 87 -1.7 95 -2.1 0 0.0 0 0.0 8 16
92 A 92 LEU L H H < TS+ 0 0 -58.8 -44.6 177.7 44.0 114.3 24.2 88 -2.2 0 0.0 0 0.0 0 0.0 8 15
93 A 93 LEU L H H X > TS+ 0 0 -66.9 -41.8 178.0 57.2 108.4 28.9 89 -3.3 96 -1.5 0 0.0 97 -1.5 8 14
94 A 94 ASP D H H X 3 TS+ 0 0 -55.5 -40.0 178.6 54.3 104.4 25.5 90 -2.7 98 -3.0 0 0.0 0 0.0 8 15
95 A 95 HIS H H H < 3 TS+ 0 0 -73.8 -8.5 172.4 53.5 104.6 59.2 91 -2.1 0 0.0 0 0.0 0 0.0 8 15
96 A 96 ASP D H H 4 < TS+ 0 0 -87.6 -29.4 -171.7 38.3 117.8 42.6 93 -1.5 0 0.0 0 0.0 0 0.0 6 19
97 A 97 LEU L H H < TS+ 0 0 -93.2 -48.9 -175.7 13.1 118.1 24.5 93 -1.5 0 0.0 0 0.0 0 0.0 6 24
98 A 98 ASP D h < T + 0 0 -148.5 140.9 173.2 168.8 36.7 174.7 94 -3.0 0 0.0 0 0.0 0 0.0 6 23
99 A 99 PHE F - 0 0 -140.2 114.3 -178.4 -155.8 20.9 159.5 0 0.0 0 0.0 0 0.0 0 0.0 5 21
100 A 100 THR T - 0 0 -96.5 102.3 -178.0 -138.1 22.7 144.9 0 0.0 0 0.0 0 0.0 0 0.0 4 17
101 A 101 PRO P - 0 0 -65.8 149.4 178.8 -169.7 19.1 100.4 0 0.0 0 0.0 0 0.0 0 0.0 4 13
102 A 102 GLU E - 0 0 -131.5 149.8 176.9 -94.9 34.7 159.5 0 0.0 0 0.0 0 0.0 0 0.0 4 9
103 A 103 PRO P 0 0 -67.6 144.4 -175.6 999.9 999.9 117.3 0 0.0 0 0.0 0 0.0 0 0.0 3 5
104 A 104 ALA A 0 0 -67.9 999.9 999.9 999.9 999.9 34.2 0 0.0 0 0.0 0 0.0 0 0.0 2 4
1d2vA.pdb
1D2V OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S SS SS TTSSSSSTTTT SS SS TTSSS TTSSTT BTTB HHHHHHHHT GGG TT HHHHHHHHHHHHHH Kabs/Sand
chirality -++-+---+-++++-++-++++-++-----+---+-+-+-+--+++-++----+-----++++++++++--+++----++--+++++++++++++++-- chirality
bends S SS SS SSSSSSSSSS SS SS SSSSS SSSSSS SSSS SSSSSSSSS SSS SS SSSSSSSSSSSSSS bends
turns TTTT TTTTTT TTTT TTTTTTTT TTTT TTTTTTTTTTT TTTTT TTTTTTTTTTTTTTTTTTTT turns
5-turns >>555<< 5-turns
3-turns >33< >3><3< >33< >33<>33< >33< >>3<< >33<>33< >33< 3-turns
bridge-2 bridge-2
bridge-1 A A bridge-1
sheets sheets
4-turns >>>>XX<<<< >>>>XXXXX