Secondary structure calculation program - copyright by David Keith Smith, 1989
1ata-.pdb
1ATA PROTEINASE INHIBITOR(TRYPSIN) TRYPSIN INHIBITOR (PH 4.75) (ASCARIS LUMBRICOIDES, VARIANT SUUM)
Sequence length - 62
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 1 GLU E 0 0 999.9 -76.3 179.4 999.9 999.9 999.9 0 0.0 3 -1.2 0 0.0 0 0.0 2 11
2 2 ALA A - 0 0 -96.7 89.6 -179.1 -133.3 999.9 136.6 0 0.0 0 0.0 0 0.0 0 0.0 4 16
3 3 GLU E - 0 0 -43.9 100.3 179.4 -139.7 26.7 98.5 1 -1.2 0 0.0 0 0.0 0 0.0 5 17
4 4 LYS K - 0 0 -57.4 169.1 179.9 -117.0 15.9 92.4 0 0.0 0 0.0 0 0.0 0 0.0 7 19
5 5 CYS C - 0 0 -97.8 -166.4 -179.7 -108.6 19.0 101.1 0 0.0 0 0.0 0 0.0 0 0.0 9 20
6 6 THR T S S S+ 0 0 -90.4 -64.8 -179.6 52.4 95.6 21.7 0 0.0 0 0.0 0 0.0 0 0.0 5 17
7 7 LYS K S S S- 0 0 -72.1 150.5 178.4 -105.0 93.9 113.7 0 0.0 0 0.0 0 0.0 0 0.0 5 19
8 8 PRO P S S S+ 0 0 -60.4 -175.2 -179.8 26.4 100.5 85.2 0 0.0 10 -2.5 0 0.0 0 0.0 6 27
9 9 ASN N S S S+ 0 0 57.1 -80.1 179.3 90.0 99.0 107.0 0 0.0 0 0.0 0 0.0 0 0.0 11 36
10 10 GLU E + 0 0 -47.8 99.8 -179.3 159.1 65.1 103.5 8 -2.5 0 0.0 0 0.0 0 0.0 12 38
11 11 GLN Q E E AA - 39 0 -125.1 166.7 -179.4 -74.4 48.2 143.8 39 -3.0 39 -2.9 0 0.0 0 0.0 11 36
12 12 TRP W E E AA - 38 0 -61.8 136.0 178.0 -179.1 50.8 110.1 0 0.0 0 0.0 0 0.0 0 0.0 12 31
13 13 THR T E E AA - 37 0 -139.7 132.6 -179.7 -155.6 29.4 174.5 37 -1.0 37 -2.0 0 0.0 0 0.0 11 33
14 14 LYS K S S S+ 0 0 -81.7 -7.4 179.4 37.0 96.4 53.9 0 0.0 0 0.0 0 0.0 0 0.0 7 27
15 15 CYS C S S S+ 0 0 -145.2 89.9 -180.0 167.7 74.0 134.8 0 0.0 0 0.0 0 0.0 0 0.0 9 28
16 16 GLY G + 0 0 -78.5 -145.0 -179.9 104.0 27.1 70.7 34 -1.4 0 0.0 0 0.0 0 0.0 13 34
17 17 GLY G S S S+ 0 0 109.1 -129.9 179.8 2.2 79.6 154.8 0 0.0 0 0.0 0 0.0 0 0.0 8 35
18 18 CYS C - 0 0 -84.8 -177.3 -180.0 -175.6 65.8 101.3 0 0.0 0 0.0 0 0.0 0 0.0 6 40
19 19 GLU E - 0 0 -154.1 -155.5 -179.8 -67.4 26.9 136.4 0 0.0 27 -1.6 0 0.0 0 0.0 13 46
20 20 GLY G B B a - 47 0 -104.2 177.7 179.6 -151.3 36.4 118.6 46 -0.5 48 -1.1 0 0.0 0 0.0 13 38
21 21 THR T - 0 0 -140.7 175.6 -179.9 -91.1 40.0 149.3 24 -1.3 0 0.0 0 0.0 0 0.0 12 36
22 22 CYS C S S S+ 0 0 -71.7 7.7 -179.9 32.0 132.4 65.1 0 0.0 0 0.0 0 0.0 0 0.0 10 32
23 23 ALA A S S S+ 0 0 -138.1 -10.2 179.9 38.2 125.6 65.7 0 0.0 0 0.0 0 0.0 0 0.0 5 25
24 24 GLN Q - 0 0 -148.9 89.2 179.9 -164.9 56.6 131.9 0 0.0 21 -1.3 0 0.0 0 0.0 7 27
25 25 LYS K S S S+ 0 0 -42.5 -32.0 179.6 30.1 92.2 36.8 0 0.0 0 0.0 0 0.0 0 0.0 11 28
26 26 ILE I S S S- 0 0 -136.4 115.6 -179.6 -155.5 77.5 160.1 0 0.0 0 0.0 0 0.0 0 0.0 8 30
27 27 VAL V - 0 0 -90.1 133.4 179.8 -110.1 29.7 137.6 19 -1.6 0 0.0 0 0.0 0 0.0 9 29
28 28 PRO P + 0 0 -59.7 143.9 179.7 169.7 43.8 106.1 0 0.0 0 0.0 0 0.0 0 0.0 4 17
29 29 CYS C - 0 0 -161.4 116.7 -179.5 -153.0 35.4 144.9 0 0.0 0 0.0 0 0.0 0 0.0 6 18
30 30 THR T S S S+ 0 0 -66.0 -9.9 -179.9 97.0 75.6 50.9 0 0.0 0 0.0 0 0.0 0 0.0 4 13
31 31 ARG R - 0 0 -64.9 -168.5 -179.7 -141.8 68.8 82.2 0 0.0 0 0.0 0 0.0 0 0.0 5 14
32 32 GLU E - 0 0 -122.2 -77.0 -179.6 -44.6 54.2 53.1 0 0.0 0 0.0 0 0.0 0 0.0 6 17
33 33 CYS C - 0 0 -168.2 119.0 179.6 -124.6 47.2 141.3 0 0.0 0 0.0 0 0.0 0 0.0 7 25
34 34 LYS K - 0 0 -61.2 158.0 -179.4 -79.2 52.0 102.9 0 0.0 16 -1.4 0 0.0 0 0.0 7 21
35 35 PRO P - 0 0 -54.7 161.0 179.3 -72.2 66.2 93.4 0 0.0 0 0.0 0 0.0 0 0.0 7 18
36 36 PRO P S S S+ 0 0 -57.7 125.8 -179.9 127.7 80.4 110.6 0 0.0 0 0.0 0 0.0 0 0.0 9 23
37 37 ARG R E E AA - 13 0 -173.0 160.8 178.4 -70.4 65.1 167.5 13 -2.0 13 -1.0 0 0.0 0 0.0 9 26
38 38 CYS C E E AA S+ 12 0 -60.5 132.7 -179.8 121.7 73.7 113.7 0 0.0 0 0.0 0 0.0 0 0.0 10 32
39 39 GLU E E E AA - 11 0 -171.8 -172.8 -179.6 -51.0 59.8 164.0 11 -2.9 11 -3.0 0 0.0 0 0.0 10 40
40 40 CYS C - 0 0 -74.2 164.1 -179.8 -145.0 42.0 106.1 0 0.0 0 0.0 0 0.0 0 0.0 13 46
41 41 ILE I t > >T + 0 0 -136.8 107.0 -179.9 176.1 20.1 153.4 0 0.0 46 -1.8 0 0.0 45 -1.3 13 45
42 42 ALA A T T 4 5TS+ 0 0 -75.5 -41.3 -179.4 65.9 81.4 24.9 0 0.0 0 0.0 0 0.0 0 0.0 11 41
43 43 SER S T T 4 5TS+ 0 0 -57.4 -6.3 -179.9 46.0 107.8 52.6 0 0.0 0 0.0 0 0.0 0 0.0 5 32
44 44 ALA A T T 4 5TS- 0 0 -103.6 -42.7 179.9 -93.7 125.3 36.3 0 0.0 0 0.0 0 0.0 0 0.0 5 32
45 45 GLY G T e < 5TS+ 0 0 135.2 22.1 179.7 138.8 73.1 59.6 41 -1.3 57 -1.2 0 0.0 0 0.0 9 33
46 46 PHE F E E BB BB > T - 53 0 -72.3 151.0 -179.7 -103.1 32.7 113.8 53 -3.1 52 -2.3 47 -0.6 53 -1.0 11 33
50 50 ALA A T T 4 3 TS+ 0 0 -44.7 -24.1 180.0 67.3 124.6 40.1 0 0.0 0 0.0 0 0.0 0 0.0 5 23
51 51 GLN Q T T 4 3 TS- 0 0 -85.2 23.1 -179.8 -107.9 123.1 82.0 0 0.0 0 0.0 0 0.0 0 0.0 5 18
52 52 GLY G T T 4 < TS+ 0 0 53.9 39.2 -179.7 143.1 75.8 27.3 49 -2.3 54 -0.5 0 0.0 0 0.0 6 26
53 53 ASN N E E TS+ 0 0 -68.9 -33.9 179.9 54.5 119.7 30.3 45 -1.2 60 -1.3 0 0.0 0 0.0 9 32
58 58 GLU E T T 3 TS+ 0 0 -69.9 -27.2 179.9 65.6 96.4 36.0 0 0.0 0 0.0 0 0.0 0 0.0 4 24
59 59 ASP D T T 3 TS+ 0 0 -76.7 12.1 -179.9 125.3 80.3 70.5 0 0.0 0 0.0 0 0.0 0 0.0 6 25
60 60 CYS C S t < TS- 0 0 -67.3 159.7 178.0 -95.0 71.1 104.5 57 -1.3 0 0.0 0 0.0 0 0.0 10 25
61 61 PRO P 0 0 -55.6 -162.7 179.9 999.9 999.9 73.5 0 0.0 0 0.0 0 0.0 0 0.0 3 19
62 62 LYS K 0 0 -120.2 999.9 999.9 999.9 999.9 145.6 0 0.0 0 0.0 0 0.0 0 0.0 2 12
1ata-.pdb
1ATA PROTEINASE INHIBITOR(TRYPSIN) TRYPSIN INHIBITOR (PH 4.75) (ASCARIS LUMBRICOIDES, VARIANT SUUM)
author author
Kabs/Sand SSSS EEESS S B SS SS S SEEE TTTTEEEETTTEEEESTTS Kabs/Sand
chirality ----+-+++---++++----++-+--+-+-----+-+--+++-+----+-+-+--+++- chirality
bends SSSS SS S SS SS S S S SSSS SSS SSSS bends
turns TTTTTT TTTTT TTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< 3-turns
bridge-2 a bridge-2
bridge-1 AAA a AAA BBBB BBBB bridge-1
sheets AAA AAA BBBB BBBB sheets
4-turns >444< >444< 4-turns
summary SSSS EEESS S B SS SS S SEEE tTTTeEEEETTTEEEEeTTt summary
sequence EAEKCTKPNEQWTKCGGCEGTCAQKIVPCTRECKPPRCECIASAGFVRDAQGNCIKFEDCPK sequence
10 20 30 40 50 60