Secondary structure calculation program - copyright by David Keith Smith, 1989
1jq4A.pdb
1JQ4 OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 98
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 MET M 0 0 999.9 -61.4 179.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 6
2 A 2 GLN Q - 0 0 -101.1 157.8 179.9 -119.3 999.9 132.6 0 0.0 0 0.0 0 0.0 0 0.0 5 14
3 A 3 ARG R e - 0 0 -99.0 129.0 -179.9 -139.3 23.6 145.6 0 0.0 23 -1.7 0 0.0 0 0.0 6 18
4 A 4 VAL V E E AA - 22 0 -81.1 155.4 178.1 -164.7 19.6 119.7 0 0.0 0 0.0 0 0.0 0 0.0 8 25
5 A 5 HIS H E E AA - 21 0 -141.0 152.9 179.2 -155.3 13.3 170.5 21 -0.7 21 -2.2 0 0.0 0 0.0 12 36
6 A 6 THR T E E AA - 20 0 -129.8 117.9 -178.4 -155.9 10.2 166.2 0 0.0 8 -0.7 0 0.0 0 0.0 12 39
7 A 7 ILE I E E AA - 19 0 -97.8 118.1 177.0 -171.5 6.6 145.4 19 -1.0 19 -2.3 0 0.0 9 -0.8 14 50
8 A 8 THR T E E AAb + 18 91 -106.2 104.9 -177.4 170.5 16.5 152.0 90 -1.9 92 -2.5 6 -0.7 10 -0.5 11 45
9 A 9 ALA A E E AAb + 17 92 -123.5 118.5 177.7 174.3 9.3 158.9 17 -2.4 17 -1.8 7 -0.8 0 0.0 12 54
10 A 10 VAL V E E AAb - 16 93 -120.5 133.1 178.4 -138.9 23.7 164.0 92 -1.2 94 -1.1 8 -0.5 0 0.0 11 39
11 A 11 THR T E E >AA > T - 15 0 -88.4 133.0 177.5 -140.2 10.8 137.4 15 -2.4 14 -1.8 0 0.0 15 -0.9 12 37
12 A 12 GLU E T T 4 3 TS+ 0 0 -67.3 -9.1 172.5 74.7 102.8 43.5 96 -0.9 0 0.0 0 0.0 0 0.0 10 28
13 A 13 ASP D T T 4 3 TS- 0 0 -66.0 -32.6 177.3 -85.8 131.6 25.5 0 0.0 0 0.0 0 0.0 0 0.0 7 21
14 A 14 GLY G T T 4 < TS+ 0 0 139.5 18.9 178.8 121.4 89.3 59.1 11 -1.8 0 0.0 0 0.0 0 0.0 7 18
15 A 15 GLU E E E T + 0 0 -67.1 -63.8 179.9 149.4 15.4 3.4 23 -1.0 30 -0.9 86 -0.7 0 0.0 17 43
26 A 26 ASP D T h > 5T - 0 0 27.9 100.1 -179.9 -131.3 51.9 35.3 0 0.0 30 -3.2 0 0.0 0 0.0 10 51
27 A 27 VAL V H H > 5TS+ 0 0 -46.1 -32.2 177.8 45.8 108.6 33.8 0 0.0 31 -1.3 0 0.0 0 0.0 9 61
28 A 28 ILE I H H > 5TS+ 0 0 -77.9 -52.9 -178.4 41.6 116.5 14.2 0 0.0 32 -1.8 0 0.0 0 0.0 9 52
29 A 29 THR T H H > 5TS+ 0 0 -60.0 -47.7 -179.5 47.3 117.8 19.1 0 0.0 33 -2.0 0 0.0 0 0.0 9 36
30 A 30 ALA A H H X TS+ 0 0 -73.9 -9.0 171.5 56.3 114.5 43.1 27 -1.3 35 -1.4 0 0.0 36 -0.6 12 38
32 A 32 LEU L H H < 5TS+ 0 0 -82.1 -30.5 179.9 41.0 113.6 33.5 28 -1.8 0 0.0 0 0.0 0 0.0 10 25
33 A 33 ARG R H H < 5TS+ 0 0 -85.5 -22.6 -179.8 52.0 115.0 44.4 29 -2.0 0 0.0 0 0.0 0 0.0 7 25
34 A 34 GLN Q H H < 5TS- 0 0 -80.6 -51.3 179.6 -81.7 127.6 18.1 30 -2.0 0 0.0 0 0.0 0 0.0 8 25
35 A 35 ASN N T h < 5TS+ 0 0 172.7 -29.4 -179.1 89.4 98.4 78.9 31 -1.4 0 0.0 0 0.0 0 0.0 6 18
36 A 36 ILE I t > T + 0 0 -93.4 61.6 179.5 150.1 64.1 113.9 45 -1.0 69 -2.3 0 0.0 68 -1.7 9 25
66 A 66 VAL V T T 4 3 T + 0 0 -61.4 -29.7 179.9 63.5 69.8 32.8 64 -1.2 0 0.0 0 0.0 0 0.0 9 23
67 A 67 GLN Q T T 4 3 TS+ 0 0 -72.8 -9.2 173.9 41.2 108.2 47.2 0 0.0 0 0.0 0 0.0 0 0.0 5 17
68 A 68 ALA A T T 4 < TS+ 0 0 -100.0 -41.4 -179.9 5.1 135.4 37.1 65 -1.7 0 0.0 0 0.0 0 0.0 5 17
69 A 69 LEU L S t < TS- 0 0 -146.9 134.4 179.0 -123.4 73.2 169.0 65 -2.3 0 0.0 0 0.0 0 0.0 6 22
70 A 70 PRO P h > T - 0 0 -75.4 136.9 -178.9 -144.0 15.4 123.0 0 0.0 74 -0.6 0 0.0 0 0.0 9 23
71 A 71 PRO P H H > TS+ 0 0 -83.3 6.7 179.0 85.5 83.3 67.5 0 0.0 75 -1.5 0 0.0 0 0.0 9 34
72 A 72 GLU E H H > > TS+ 0 0 -68.1 -71.4 180.0 34.7 96.1 6.5 0 0.0 76 -3.3 0 0.0 75 -1.2 6 24
73 A 73 GLU E H H > 3 TS+ 0 0 -52.6 -28.4 178.6 52.1 121.8 34.3 0 0.0 77 -0.6 0 0.0 0 0.0 7 22
74 A 74 GLU E H H X 3 TS+ 0 0 -80.6 -24.6 176.5 46.8 110.6 36.6 70 -0.6 78 -2.0 0 0.0 0 0.0 9 34
75 A 75 GLU E H H < < TS+ 0 0 -78.8 -48.2 176.7 47.9 112.5 19.3 71 -1.5 0 0.0 72 -1.2 0 0.0 9 38
76 A 76 GLU E H H < TS+ 0 0 -64.1 -15.3 176.4 53.8 111.8 42.2 72 -3.3 0 0.0 0 0.0 0 0.0 7 22
77 A 77 GLY G H H < TS- 0 0 -78.6 -51.7 -178.6 -67.2 132.9 20.4 73 -0.6 0 0.0 0 0.0 0 0.0 6 25
78 A 78 LEU L h < T - 0 0 -170.5 -153.8 179.2 -72.2 59.8 148.4 74 -2.0 0 0.0 0 0.0 0 0.0 10 37
79 A 79 VAL V B B A - 52 0 -127.0 155.0 -179.5 -136.7 30.0 155.1 52 -3.7 52 -1.0 0 0.0 0 0.0 12 50
80 A 80 LEU L t > > T - 0 0 -113.9 129.2 179.5 -162.8 5.0 158.5 0 0.0 84 -0.7 0 0.0 83 -0.6 15 59
81 A 81 LEU L T T 4 3 TS+ 0 0 -90.8 14.6 -179.6 91.3 74.6 74.6 0 0.0 0 0.0 0 0.0 0 0.0 11 61
82 A 82 CYS C T T 4 3 TS+ 0 0 -80.5 -24.0 178.4 22.5 101.5 38.2 0 0.0 0 0.0 0 0.0 0 0.0 14 47
83 A 83 ARG R T T 4 < TS+ 0 0 -102.6 -61.4 178.0 175.4 81.7 34.1 80 -0.6 0 0.0 0 0.0 0 0.0 10 49
84 A 84 THR T t < T - 0 0 54.5 95.9 179.8 -145.4 20.2 18.9 80 -0.7 0 0.0 0 0.0 0 0.0 12 53
85 A 85 TYR Y - 0 0 -91.8 144.4 -178.7 -138.1 9.0 133.9 60 -3.2 0 0.0 0 0.0 0 0.0 11 43
86 A 86 PRO P S S S+ 0 0 -87.7 28.5 -179.3 111.4 70.8 89.0 0 0.0 25 -0.7 0 0.0 0 0.0 11 43
87 A 87 LYS K S S S- 0 0 -65.5 -65.8 177.8 -30.3 99.4 2.3 0 0.0 0 0.0 0 0.0 0 0.0 9 34
88 A 88 THR T + 0 0 -155.0 95.0 179.7 172.8 68.1 132.3 0 0.0 59 -2.1 0 0.0 90 -0.6 11 38
89 A 89 ASP D + 0 0 -110.7 113.8 -179.0 163.2 7.5 153.6 0 0.0 0 0.0 0 0.0 0 0.0 16 47
90 A 90 LEU L S e S- 0 0 -91.7 -52.6 179.9 -4.8 71.7 26.3 56 -1.2 8 -1.9 88 -0.6 0 0.0 13 43
91 A 91 GLU E E E AbC + 8 56 -146.7 132.1 -179.7 170.4 67.2 169.3 56 -2.6 56 -1.6 0 0.0 55 -0.9 11 46
92 A 92 ILE I E E AbC - 9 54 -142.4 149.4 176.0 -133.4 26.4 176.0 8 -2.5 10 -1.2 0 0.0 0 0.0 13 56
93 A 93 GLU E E E Ab - 10 0 -95.5 154.1 -179.0 -109.9 36.0 133.2 53 -3.0 0 0.0 0 0.0 0 0.0 12 48
94 A 94 LEU L e - 0 0 -79.1 173.6 -177.9 -106.1 26.3 102.3 10 -1.1 0 0.0 0 0.0 0 0.0 12 50
95 A 95 PRO P S S S+ 0 0 -76.0 -15.1 176.4 64.3 103.3 46.6 0 0.0 0 0.0 0 0.0 0 0.0 13 48
96 A 96 TYR Y + 0 0 -99.5 170.3 -178.7 156.3 48.4 121.8 0 0.0 12 -0.9 0 0.0 0 0.0 10 33
97 A 97 THR T 0 0 -162.1 -40.0 -179.9 999.9 999.9 72.1 0 0.0 0 0.0 0 0.0 0 0.0 9 26
98 A 98 HIS H 0 0 -130.7 999.9 999.9 999.9 999.9 164.6 0 0.0 0 0.0 0 0.0 0 0.0 4 16
1jq4A.pdb
1JQ4 OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEEEETTTEEEEEEEES THHHHHHHHT S SS B EEE S TTTS HHHHHHH B TTT SS SEEE S Kabs/Sand
chirality ------++--+-+-+-+-+--+++-+++++++-+-+-----+-++-++++----+-+--+--+++++--++++++----+++--+-++-+---++ chirality
bends SSS SS SSSSSSSSS S SS S S SSS SSSSSSS SSS SS S S bends
turns TTTTT TTTTTTTTTTTT TTTTTTTTTTTTTT TTTTT turns
5-turns >5555<>5555< 5-turns
3-turns >33< >33< >33< >33< 3-turns
bridge-2 bbb CC bridge-2
bridge-1 AAAAAAAA AAAAAAAA A C*C A bbb bridge-1
sheets AAAAAAAA AAAAAAAA AAA AAA sheets
4-turns >444< >>>>XX<<<< >444<>>>>X<<<< >444< 4-turns
summary eEEEEEEEETTTEEEEEEEEe thHHHHHHHHht S SS BeEEE StTTTthHHHHHHHhBtTTTt SS eEEEeS summary
sequence MQRVHTITAVTEDGESLRFECRSDEDVITAALRQNIFLMSSCREGGCATCKALCSEGDYDLKGCSVQALPPEEEEEGLVLLCRTYPKTDLEIELPYTH sequence
10 20 30 40 50 60 70 80 90