Secondary structure calculation program - copyright by David Keith Smith, 1989
1ldjB.pdb
1LDJ LIGASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 88
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 B 19 LYS K 0 0 999.9 -64.1 -179.4 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 4
2 B 20 LYS K + 0 0 -158.1 68.2 -176.7 153.4 999.9 117.3 0 0.0 4 -0.5 0 0.0 0 0.0 3 5
3 B 21 ARG R + 0 0 -122.6 121.5 178.5 164.1 15.5 156.2 0 0.0 0 0.0 0 0.0 0 0.0 4 6
4 B 22 PHE F - 0 0 -125.5 133.9 179.7 -166.1 15.4 170.4 2 -0.5 0 0.0 0 0.0 0 0.0 4 8
5 B 23 GLU E - 0 0 -126.8 130.5 -179.4 -121.0 24.8 173.8 0 0.0 7 -0.7 0 0.0 0 0.0 4 8
6 B 24 VAL V + 0 0 -71.8 109.9 -179.6 162.3 39.9 124.3 0 0.0 0 0.0 0 0.0 0 0.0 5 9
7 B 25 LYS K + 0 0 -95.1 -47.4 178.5 19.4 65.8 30.9 5 -0.7 0 0.0 0 0.0 0 0.0 4 8
8 B 26 LYS K + 0 0 -118.9 163.9 175.1 180.0 59.8 143.2 0 0.0 0 0.0 0 0.0 0 0.0 4 8
9 B 27 TRP W - 0 0 -166.1 110.4 178.8 -170.6 7.5 133.4 0 0.0 11 -0.7 0 0.0 0 0.0 5 9
10 B 28 ASN N - 0 0 -105.4 111.4 -179.5 -172.7 18.3 156.4 0 0.0 0 0.0 0 0.0 0 0.0 4 8
11 B 29 ALA A - 0 0 -95.9 175.3 178.9 -154.4 10.0 115.3 9 -0.7 0 0.0 0 0.0 0 0.0 4 9
12 B 30 VAL V + 0 0 -150.3 136.4 -179.4 176.4 15.0 168.1 0 0.0 0 0.0 0 0.0 0 0.0 4 8
13 B 31 ALA A - 0 0 -146.0 151.2 177.6 -133.8 25.6 173.4 0 0.0 0 0.0 0 0.0 0 0.0 4 8
14 B 32 LEU L - 0 0 -96.9 153.4 178.0 -147.9 21.8 136.7 0 0.0 0 0.0 0 0.0 0 0.0 4 14
15 B 33 TRP W + 0 0 -127.1 125.4 -179.2 168.3 23.2 175.9 0 0.0 0 0.0 0 0.0 0 0.0 4 17
16 B 34 ALA A - 0 0 -108.8 -142.2 -179.0 -90.2 37.3 78.6 0 0.0 0 0.0 0 0.0 0 0.0 6 26
17 B 35 TRP W - 0 0 -147.6 141.3 -164.8 -137.8 30.4 164.6 0 0.0 19 -0.8 0 0.0 0 0.0 7 25
18 B 36 ASP D + 0 0 -124.0 80.4 171.8 126.5 59.8 135.1 0 0.0 0 0.0 0 0.0 0 0.0 5 23
19 B 37 ILE I S S S- 0 0 -118.9 40.1 -178.6 -97.2 91.9 121.9 17 -0.8 0 0.0 0 0.0 0 0.0 5 25
20 B 38 VAL V - 0 0 26.5 125.9 156.6 -100.4 13.4 23.6 0 0.0 0 0.0 0 0.0 0 0.0 6 22
21 B 39 VAL V S S S+ 0 0 -0.1 -45.4 179.5 127.7 81.3 56.1 0 0.0 23 -7.3 0 0.0 0 0.0 8 28
22 B 40 ASP D S S S- 0 0 -20.2 23.8 -171.0 -48.8 86.3 74.3 0 0.0 0 0.0 0 0.0 0 0.0 9 23
23 B 41 ASN N S S S- 0 0 128.4 -177.1 -176.0 -63.4 79.1 154.8 21 -7.3 0 0.0 0 0.0 0 0.0 9 30
24 B 42 CYS C - 0 0 -82.0 -78.8 179.4 -133.0 52.1 15.1 0 0.0 0 0.0 0 0.0 0 0.0 14 44
25 B 43 ALA A S S S+ 0 0 153.1 -66.3 -179.6 54.4 92.2 118.4 0 0.0 27 -1.0 0 0.0 0 0.0 8 41
26 B 44 ILE I S S S+ 0 0 -94.2 55.6 179.4 1.6 139.8 113.3 0 0.0 0 0.0 0 0.0 0 0.0 8 44
27 B 45 CYS C S S S- 0 0 153.5 -21.8 179.4 -146.5 101.6 94.7 25 -1.0 0 0.0 0 0.0 0 0.0 8 40
28 B 46 ARG R + 0 0 29.1 110.1 178.4 120.7 53.5 32.0 0 0.0 0 0.0 0 0.0 0 0.0 9 36
29 B 47 ASN N S S S- 0 0 177.0 45.6 179.7 -74.6 82.2 87.4 0 0.0 0 0.0 0 0.0 0 0.0 12 30
30 B 48 HIS H t >T - 0 0 65.1 152.5 178.0 -78.7 58.7 66.6 0 0.0 32 -2.4 0 0.0 35 -0.5 10 32
31 B 49 ILE I T T 5TS+ 0 0 -84.2 75.9 -179.5 127.6 92.8 125.3 0 0.0 0 0.0 0 0.0 0 0.0 12 40
32 B 50 MET M T T 5TS- 0 0 -116.5 -175.1 179.6 -81.4 85.5 120.7 30 -2.4 0 0.0 0 0.0 0 0.0 6 35
33 B 51 ASP D T T 5TS+ 0 0 -80.3 23.2 -178.3 81.8 115.2 83.4 0 0.0 0 0.0 0 0.0 0 0.0 9 35
34 B 52 LEU L T T > >T + 0 0 -91.4 -80.1 -179.3 153.5 36.4 23.9 0 0.0 39 -1.1 0 0.0 38 -1.0 11 38
35 B 53 CYS C T T 4 5TS+ 0 0 82.4 -75.8 -178.2 64.2 115.0 123.9 0 0.0 40 -1.5 0 0.0 0 0.0 8 38
37 B 55 GLU E H H > 5TS+ 0 0 -49.8 -42.5 -179.8 45.7 104.2 34.9 35 -1.7 41 -1.8 0 0.0 0 0.0 7 36
38 B 56 CYS C H H < 5TS+ 0 0 -71.9 -41.3 179.7 61.2 105.1 24.7 34 -1.0 0 0.0 0 0.0 0 0.0 13 34
39 B 57 GLN Q H H 4 > TS- 0 0 -111.6 146.0 -179.9 -120.6 79.5 149.2 0 0.0 47 -2.6 0 0.0 48 -1.7 8 18
45 B 63 ALA A T T 4 3 TS+ 0 0 -49.1 -41.5 -179.6 65.2 113.5 28.8 0 0.0 0 0.0 0 0.0 0 0.0 6 17
46 B 64 THR T T T 4 3 TS+ 0 0 -56.2 -22.0 178.9 45.2 104.7 44.7 0 0.0 0 0.0 0 0.0 0 0.0 8 25
47 B 65 SER S T T 4 X TS+ 0 0 -86.4 -48.7 177.8 65.2 101.1 27.2 44 -2.6 49 -3.3 0 0.0 50 -2.6 12 27
48 B 66 GLU E T T < 3 TS+ 0 0 -72.1 69.0 -179.2 52.6 102.8 116.5 44 -1.7 0 0.0 0 0.0 0 0.0 7 24
49 B 67 GLU E T T 3 TS+ 0 0 -177.2 -13.7 -179.4 137.9 70.4 78.4 47 -3.3 0 0.0 0 0.0 0 0.0 6 30
50 B 68 CYS C t < T + 0 0 -56.0 108.0 179.5 151.7 27.2 109.8 47 -2.6 0 0.0 0 0.0 0 0.0 13 39
51 B 69 THR T e - 0 0 -132.9 174.7 179.6 -89.6 47.4 143.2 0 0.0 63 -3.3 0 0.0 0 0.0 9 39
52 B 70 VAL V E E AA - 62 0 -88.1 143.0 179.3 -151.9 28.8 130.2 0 0.0 0 0.0 0 0.0 0 0.0 10 44
53 B 71 ALA A E E AA - 61 0 -116.8 113.3 -179.7 -143.9 15.9 166.6 61 -3.2 61 -1.7 0 0.0 0 0.0 13 43
54 B 72 TRP W - 0 0 -82.8 133.6 -178.8 -146.0 9.4 129.8 87 -1.1 0 0.0 86 -0.6 0 0.0 12 38
55 B 73 GLY G - 0 0 -60.5 -118.9 -179.3 -126.4 18.4 34.7 0 0.0 0 0.0 0 0.0 0 0.0 12 42
56 B 74 VAL V S S S+ 0 0 -174.8 -20.5 177.7 58.8 115.5 93.3 0 0.0 0 0.0 0 0.0 0 0.0 9 30
57 B 75 CYS C S S S- 0 0 -93.6 -12.5 178.7 -118.0 120.1 60.1 0 0.0 0 0.0 0 0.0 0 0.0 5 30
58 B 76 ASN N S S S+ 0 0 79.2 34.8 -179.5 114.5 82.6 38.2 0 0.0 0 0.0 0 0.0 0 0.0 8 36
59 B 77 HIS H - 0 0 -100.6 -35.6 178.8 -173.8 49.2 37.4 0 0.0 0 0.0 0 0.0 0 0.0 10 45
60 B 78 ALA A - 0 0 43.6 134.5 178.7 -172.9 8.4 39.0 0 0.0 0 0.0 0 0.0 0 0.0 9 54
61 B 79 PHE F E E AA - 53 0 -139.9 172.6 178.3 -65.7 45.1 145.9 53 -1.7 53 -3.2 0 0.0 0 0.0 15 57
62 B 80 HIS H E E AA - 52 0 -56.3 161.5 179.4 -112.7 53.1 101.9 0 0.0 0 0.0 0 0.0 0 0.0 13 49
63 B 81 PHE F S h > > TS+ 0 0 -57.7 -60.4 -179.0 44.2 118.1 3.2 51 -3.3 67 -2.2 0 0.0 66 -2.2 11 49
64 B 82 HIS H H H > 3 TS+ 0 0 -48.3 -49.4 -178.6 66.0 99.7 34.0 0 0.0 68 -2.6 0 0.0 0 0.0 10 50
65 B 83 CYS C H H 4 3 TS+ 0 0 -54.3 -10.3 -176.9 31.0 117.3 48.8 0 0.0 0 0.0 0 0.0 0 0.0 11 48
66 B 84 ILE I H H > < TS+ 0 0 -117.0 -40.5 176.4 61.2 110.2 45.6 63 -2.2 70 -2.3 0 0.0 0 0.0 11 48
67 B 85 SER S H H X TS+ 0 0 -53.0 -34.2 -176.2 49.7 110.7 14.9 63 -2.2 71 -1.2 0 0.0 0 0.0 8 40
68 B 86 ARG R H H < TS+ 0 0 -94.4 -37.4 149.5 49.1 107.9 27.5 64 -2.6 0 0.0 0 0.0 0 0.0 8 34
69 B 87 TRP W H H > > TS+ 0 0 -58.2 -29.8 -179.2 60.7 101.5 29.4 0 0.0 73 -2.0 0 0.0 72 -0.9 9 33
70 B 88 LEU L H H < 3 TS+ 0 0 -69.1 -33.7 179.3 75.0 84.8 35.9 66 -2.3 0 0.0 0 0.0 0 0.0 8 28
71 B 89 LYS K T h < 3 TS+ 0 0 -53.4 -17.0 -179.7 22.1 118.5 44.6 67 -1.2 0 0.0 0 0.0 0 0.0 7 16
72 B 90 THR T T T 4 < TS+ 0 0 -111.6 -80.5 -179.9 15.8 132.9 44.6 69 -0.9 0 0.0 0 0.0 0 0.0 6 16
73 B 91 ARG R t < T - 0 0 -104.7 150.0 -179.0 -164.3 48.5 139.3 69 -2.0 0 0.0 0 0.0 0 0.0 6 21
74 B 92 GLN Q + 0 0 -101.7 -29.5 179.9 99.4 59.0 43.5 0 0.0 83 -1.7 0 0.0 0 0.0 9 27
75 B 93 VAL V B B A S- 82 0 -50.7 169.7 179.5 -88.8 88.8 86.0 0 0.0 0 0.0 0 0.0 0 0.0 9 28
76 B 94 CYS C t > T - 0 0 -92.0 115.3 -179.9 -136.1 28.6 141.8 81 -3.1 78 -3.9 80 -1.1 79 -1.2 9 37
77 B 95 PRO P T T 3 TS+ 0 0 -58.4 37.4 -179.1 25.9 101.7 87.9 0 0.0 0 0.0 0 0.0 0 0.0 6 39
78 B 96 LEU L T T 3 TS+ 0 0 -171.5 -20.6 179.9 38.5 126.0 70.0 76 -3.9 0 0.0 0 0.0 0 0.0 5 38
79 B 97 ASP D S t < TS- 0 0 -135.3 31.6 179.0 -128.3 90.3 90.9 76 -1.2 81 -2.7 0 0.0 0 0.0 7 27
80 B 98 ASN N S S S+ 0 0 58.7 -72.4 -179.2 95.1 78.2 106.8 0 0.0 76 -1.1 0 0.0 0 0.0 7 20
81 B 99 ARG R S S S- 0 0 -45.9 161.9 -177.8 -78.4 85.1 83.5 79 -2.7 76 -3.1 0 0.0 0 0.0 6 19
82 B 100 GLU E B B A - 75 0 -64.0 167.3 179.9 -99.6 44.1 88.4 0 0.0 0 0.0 0 0.0 0 0.0 7 27
83 B 101 TRP W + 0 0 -72.5 -175.0 178.3 171.0 32.9 88.5 74 -1.7 0 0.0 0 0.0 0 0.0 9 36
84 B 102 GLU E - 0 0 -168.5 -30.6 -179.0 -150.3 26.6 74.7 0 0.0 0 0.0 0 0.0 0 0.0 6 30
85 B 103 PHE F + 0 0 68.6 176.9 178.8 167.7 21.8 88.6 0 0.0 0 0.0 0 0.0 0 0.0 8 33
86 B 104 GLN Q + 0 0 137.2 126.8 -179.5 20.1 46.4 96.4 0 0.0 54 -0.6 0 0.0 0 0.0 8 22
87 B 105 LYS K 0 0 72.5 146.3 178.8 999.9 999.9 63.6 0 0.0 54 -1.1 0 0.0 0 0.0 5 22
88 B 106 TYR Y 0 0 -138.0 999.9 999.9 999.9 999.9 133.9 0 0.0 0 0.0 0 0.0 0 0.0 7 26
1ldjB.pdb
1LDJ LIGASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S SSS SSS S TTTTTTHHHHS SSTTTTT EE SSS EESHHHHHHHTT B TTSSSB Kabs/Sand
chirality ++--+++---+--+--+--+---++-+--+-++-++++++++-++++++-----+-+----++++++++++-+--++-+--+-++ chirality
bends S SSS SSS S SSS SSSSSSS SSSSSSS SSS SSSSSSSSSS S SSSSS bends
turns TTTTTTTTTTTT TTTTTTT TTTTTTTTTTT TTTT turns
5-turns >555><555< 5-turns
3-turns >33X33< >33< >33< >33< 3-turns
bridge-2 bridge-2
bridge-1 AA AA A A bridge-1
sheets AA AA sheets
4-turns >4>><4<< >444< >>4>X<><<4< 4-turns
summary S SSS SSS StTTTTThHHHHh StTTTTTteEE SSS EEhHHHHHHHhTt BtTTtSSB summary
sequence KKRFEVKKWNAVALWAWDIVVDNCAICRNHIMDLCIECQANQASATSEECTVAWGVCNHAFHFHCISRWLKTRQVCPLDNREWEFQKY sequence
10 20 30 40 50 60 70 80