Secondary structure calculation program - copyright by David Keith Smith, 1989
1pytA.pdb
1PYT TERNARY COMPLEX (ZYMOGEN) MOL_ID: 1; MOL_ID: 1;
Sequence length - 94
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 4 LYS K 0 0 999.9 159.6 -179.2 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 9
2 A 5 GLU E - 0 0 -55.5 148.5 -179.7 -131.6 999.9 96.9 0 0.0 0 0.0 0 0.0 0 0.0 3 19
3 A 6 ASP D + 0 0 -104.3 130.1 179.1 162.4 33.1 152.7 0 0.0 0 0.0 0 0.0 0 0.0 5 22
4 A 7 PHE F t > T + 0 0 -131.5 13.8 179.9 146.2 18.7 77.1 0 0.0 7 -2.2 0 0.0 78 -1.4 9 31
5 A 8 VAL V T T 3 TS+ 0 0 -55.2 125.5 178.2 3.3 79.4 108.4 0 0.0 0 0.0 0 0.0 0 0.0 9 25
6 A 9 GLY G T T 3 TS+ 0 0 80.7 -3.3 178.7 137.7 92.6 63.6 0 0.0 0 0.0 0 0.0 0 0.0 10 29
7 A 10 HIS H t < T - 0 0 -68.2 166.0 179.9 -154.0 37.4 106.8 4 -2.2 77 -1.0 0 0.0 0 0.0 14 40
8 A 11 GLN Q E E AA - 51 0 -147.3 143.1 178.4 -141.6 15.4 175.9 51 -1.5 51 -2.6 0 0.0 0 0.0 16 42
9 A 12 VAL V E E AAB - 50 74 -104.9 130.9 -177.9 -165.5 27.6 157.3 74 -1.8 74 -1.7 0 0.0 73 -1.4 14 45
10 A 13 LEU L E E AAB - 49 72 -115.2 153.0 177.2 -136.7 18.9 147.6 49 -2.2 49 -1.6 0 0.0 12 -0.7 14 46
11 A 14 ARG R E E AAB - 48 71 -113.4 96.1 -178.9 -170.1 25.7 151.6 71 -2.9 71 -1.0 0 0.0 0 0.0 12 43
12 A 15 ILE I E E AAB - 47 70 -84.5 152.0 177.9 -162.7 6.2 125.5 47 -3.4 47 -2.1 10 -0.7 0 0.0 12 54
13 A 16 THR T E E A B - 0 69 -136.2 107.7 178.8 -161.3 3.4 159.0 69 -1.7 15 -0.8 0 0.0 69 -0.6 12 41
14 A 17 ALA A - 0 0 -92.5 114.1 -179.1 -156.5 7.7 149.5 0 0.0 44 -1.6 0 0.0 0 0.0 14 39
15 A 18 ALA A S S S+ 0 0 -55.8 -51.8 -179.4 5.6 70.9 20.5 13 -0.8 0 0.0 0 0.0 0 0.0 9 28
16 A 19 ASP D S h > > TS- 0 0 -136.5 164.2 -178.6 -84.6 91.2 156.8 0 0.0 19 -1.8 0 0.0 20 -1.3 8 24
17 A 20 GLU E H H > 3 TS+ 0 0 -33.1 -37.5 178.7 60.0 125.0 44.2 0 0.0 21 -2.3 0 0.0 0 0.0 9 25
18 A 21 ALA A H H > 3 TS+ 0 0 -60.2 -53.0 -179.5 47.3 103.6 16.8 0 0.0 22 -1.6 0 0.0 0 0.0 8 25
19 A 22 GLU E H H > < TS+ 0 0 -60.8 -24.5 179.1 56.4 110.9 33.7 16 -1.8 23 -1.1 0 0.0 0 0.0 11 34
20 A 23 VAL V H H X TS+ 0 0 -72.9 -48.1 178.9 51.7 102.1 22.2 16 -1.3 24 -1.6 0 0.0 0 0.0 14 37
21 A 24 GLN Q H H X TS+ 0 0 -59.3 -33.0 -179.8 53.2 109.1 31.5 17 -2.3 25 -1.4 0 0.0 0 0.0 8 30
22 A 25 THR T H H < TS+ 0 0 -73.8 -31.3 177.6 50.0 106.0 35.7 18 -1.6 0 0.0 0 0.0 0 0.0 8 35
23 A 26 VAL V H H < > TS+ 0 0 -75.1 -22.9 176.9 50.3 112.7 36.9 19 -1.1 26 -0.6 0 0.0 0 0.0 11 53
24 A 27 LYS K H H X > TS+ 0 0 -80.2 -29.9 179.2 64.9 98.2 39.1 20 -1.6 28 -1.3 0 0.0 27 -1.0 9 41
25 A 28 GLU E T h < 3 TS+ 0 0 -71.4 -0.3 179.0 50.8 102.9 59.6 21 -1.4 0 0.0 0 0.0 0 0.0 8 32
26 A 29 LEU L T T 4 < TS+ 0 0 -107.3 -17.4 -179.3 62.2 100.7 57.4 23 -0.6 0 0.0 0 0.0 0 0.0 7 42
27 A 30 GLU E T T 4 < TS+ 0 0 -78.0 -34.1 179.3 57.7 96.3 36.6 24 -1.0 0 0.0 0 0.0 0 0.0 8 36
28 A 31 ASP D S t < TS+ 0 0 -63.7 -32.6 -179.6 94.4 83.1 36.4 24 -1.3 30 -2.1 0 0.0 0 0.0 6 22
29 A 32 LEU L g > T - 0 0 -66.0 81.2 -179.1 -178.1 57.2 115.2 0 0.0 32 -1.8 0 0.0 0 0.0 8 25
30 A 33 GLU E G G > TS+ 0 0 -51.8 -41.8 -179.0 67.9 70.5 33.1 28 -2.1 33 -1.7 0 0.0 0 0.0 7 20
31 A 34 HIS H G G 3 TS+ 0 0 -57.4 -19.5 -179.2 66.7 88.5 49.3 0 0.0 0 0.0 0 0.0 0 0.0 4 21
32 A 34B LEU L G G < TS- 0 0 -72.8 -26.4 -179.8 -147.0 90.0 42.1 29 -1.8 0 0.0 0 0.0 0 0.0 8 31
33 A 34C GLN Q g < T - 0 0 56.3 52.2 -179.9 -175.1 24.2 25.1 30 -1.7 0 0.0 0 0.0 0 0.0 9 32
34 A 35 LEU L - 0 0 -77.8 141.3 177.9 -152.1 19.5 119.2 0 0.0 36 -0.7 0 0.0 0 0.0 10 42
35 A 36 ASP D E E AC - 50 0 -114.7 97.0 -178.5 -151.6 13.1 154.6 50 -2.5 50 -3.1 0 0.0 37 -0.9 7 38
36 A 37 PHE F E E AC > T + 49 0 -74.0 104.9 178.1 177.8 18.8 127.6 34 -0.7 39 -0.5 0 0.0 0 0.0 9 41
37 A 38 TRP W E E A* 3 TS+ 0 0 -74.0 -31.7 179.3 16.7 89.0 35.4 35 -0.9 0 0.0 48 -0.6 0 0.0 8 30
38 A 39 ARG R E E AC 3 TS- 48 0 -140.7 74.1 -177.7 -155.6 95.2 130.2 48 -3.2 48 -0.7 0 0.0 0 0.0 8 32
39 A 40 GLY G t < T - 0 0 -47.4 165.1 180.0 -61.0 36.0 85.8 36 -0.5 0 0.0 0 0.0 0 0.0 8 36
40 A 41 PRO P + 0 0 -51.6 141.0 178.4 144.6 66.9 95.9 0 0.0 0 0.0 0 0.0 0 0.0 9 37
41 A 42 GLY G - 0 0 -147.2 -138.8 179.2 -14.0 54.9 116.0 0 0.0 0 0.0 0 0.0 0 0.0 7 29
42 A 47 GLN Q S t > TS- 0 0 -71.8 149.1 179.3 -95.6 83.7 118.9 0 0.0 45 -1.3 0 0.0 0 0.0 7 23
43 A 48 PRO P T T 3 TS+ 0 0 -63.0 154.4 -179.6 40.1 112.6 109.1 0 0.0 0 0.0 0 0.0 0 0.0 11 27
44 A 49 GLY G T T 3 TS+ 0 0 98.8 -40.7 178.7 104.3 90.3 97.6 14 -1.6 0 0.0 0 0.0 0 0.0 8 25
45 A 50 SER S S t < TS- 0 0 -69.8 156.4 179.4 -98.1 82.1 105.0 42 -1.3 0 0.0 0 0.0 0 0.0 8 30
46 A 51 PRO P - 0 0 -83.2 149.0 179.1 -151.9 24.8 127.4 0 0.0 48 -0.6 0 0.0 0 0.0 9 33
47 A 52 ILE I E E AA - 12 0 -117.7 103.7 -179.9 -172.0 15.6 166.5 12 -2.1 12 -3.4 0 0.0 0 0.0 14 46
48 A 53 ASP D E E AAC + 11 38 -98.7 135.5 -178.4 169.3 11.7 152.7 38 -0.7 38 -3.2 46 -0.6 37 -0.6 12 44
49 A 54 VAL V E E AAC - 10 36 -148.0 143.3 175.7 -137.4 33.4 173.7 10 -1.6 10 -2.2 0 0.0 51 -0.6 15 49
50 A 55 ARG R E E AAC - 9 35 -101.3 117.3 -179.4 -166.9 24.8 161.1 35 -3.1 35 -2.5 0 0.0 0 0.0 12 51
51 A 56 VAL V E E AA - 8 0 -110.3 122.3 -179.6 -121.1 21.4 161.0 8 -2.6 8 -1.5 49 -0.6 0 0.0 15 51
52 A 57 PRO P h > > T - 0 0 -53.8 155.3 -179.4 -106.0 27.6 99.7 0 0.0 55 -0.7 0 0.0 56 -0.7 13 39
53 A 58 PHE F H H > > TS+ 0 0 -57.2 -42.8 -179.8 51.9 117.2 27.5 0 0.0 56 -1.1 0 0.0 57 -0.5 10 33
54 A 59 PRO P H H 4 3 TS+ 0 0 -66.8 -23.8 -179.5 41.6 115.9 32.8 0 0.0 0 0.0 0 0.0 0 0.0 5 28
55 A 60 SER S H H > < TS+ 0 0 -99.2 6.9 -177.2 97.4 93.0 64.0 52 -0.7 59 -2.0 0 0.0 0 0.0 10 33
56 A 61 LEU L H H X < TS+ 0 0 -59.5 -60.4 -179.0 34.0 85.8 22.8 53 -1.1 60 -2.0 52 -0.7 0 0.0 11 42
57 A 62 GLN Q H H X TS+ 0 0 -67.4 -41.2 178.9 53.8 117.6 26.0 53 -0.5 61 -2.3 0 0.0 0 0.0 8 30
58 A 63 ALA A H H > TS+ 0 0 -62.5 -38.3 -179.9 48.5 109.5 32.9 0 0.0 62 -1.3 0 0.0 0 0.0 7 31
59 A 64 VAL V H H X TS+ 0 0 -68.8 -46.0 179.3 49.8 111.7 16.5 55 -2.0 63 -2.5 0 0.0 0 0.0 9 46
60 A 65 LYS K H H X > TS+ 0 0 -54.6 -64.2 179.0 45.0 112.0 13.4 56 -2.0 64 -3.0 0 0.0 63 -0.5 8 42
61 A 66 VAL V H H X 3 TS+ 0 0 -51.8 -31.2 178.4 56.4 110.8 36.2 57 -2.3 65 -3.1 0 0.0 0 0.0 8 26
62 A 67 PHE F H H X 3 TS+ 0 0 -62.4 -50.3 179.4 39.7 114.0 14.7 58 -1.3 66 -0.8 0 0.0 0 0.0 8 34
63 A 68 LEU L H H < X>TS+ 0 0 -59.9 -60.6 -180.0 47.9 117.2 11.3 59 -2.5 66 -1.7 60 -0.5 68 -1.3 12 41
64 A 69 GLU E H H < >5TS+ 0 0 -47.4 -50.3 -180.0 54.2 109.4 25.6 60 -3.0 67 -2.4 0 0.0 0 0.0 9 26
65 A 70 ALA A H H < 35TS+ 0 0 -58.6 -27.2 -179.2 48.1 109.5 46.9 61 -3.1 0 0.0 0 0.0 0 0.0 7 20
66 A 71 HIS H T h < <5TS- 0 0 -96.8 5.7 -179.1 -116.2 115.5 72.8 63 -1.7 0 0.0 62 -0.8 0 0.0 6 27
67 A 72 GLY G T T <5T + 0 0 58.0 52.0 179.6 150.4 63.3 15.9 64 -2.4 0 0.0 0 0.0 0 0.0 6 24
68 A 73 ILE I t T - 0 0 -150.6 99.8 179.9 -167.0 61.5 139.3 0 0.0 80 -0.9 0 0.0 0 0.0 12 31
77 A 82 VAL V H H > > TS+ 0 0 -57.0 -40.3 -179.3 61.5 86.4 29.1 7 -1.0 81 -2.0 0 0.0 80 -0.8 13 36
78 A 83 GLN Q H H > 3 TS+ 0 0 -58.3 -38.8 179.8 57.2 99.1 25.8 4 -1.4 82 -2.4 0 0.0 0 0.0 11 26
79 A 84 SER S H H > 3 TS+ 0 0 -60.9 -32.5 176.9 47.5 107.0 33.3 0 0.0 83 -0.9 0 0.0 0 0.0 8 25
80 A 85 LEU L H H X X TS+ 0 0 -67.7 -56.3 179.6 48.3 112.2 14.5 76 -0.9 84 -2.6 77 -0.8 83 -1.4 8 24
81 A 86 LEU L H H X 3 TS+ 0 0 -50.9 -37.9 -179.8 58.1 108.1 28.7 77 -2.0 85 -2.7 0 0.0 0 0.0 8 25
82 A 87 ASP D H H X 3 TS+ 0 0 -63.5 -34.0 177.7 44.5 108.0 36.5 78 -2.4 86 -1.0 0 0.0 0 0.0 8 23
83 A 88 GLU E H H X < TS+ 0 0 -72.7 -53.3 178.5 51.2 112.4 19.7 80 -1.4 87 -1.9 79 -0.9 0 0.0 8 19
84 A 89 GLU E H H X TS+ 0 0 -46.9 -55.6 -179.3 48.0 110.8 23.4 80 -2.6 88 -2.4 0 0.0 0 0.0 8 17
85 A 90 GLN Q H H X TS+ 0 0 -58.0 -34.7 -179.9 52.7 110.8 31.3 81 -2.7 89 -1.7 0 0.0 0 0.0 8 19
86 A 91 GLU E H H X TS+ 0 0 -73.6 -28.5 179.2 49.8 108.1 38.1 82 -1.0 90 -1.8 0 0.0 0 0.0 8 14
87 A 92 GLN Q H H X TS+ 0 0 -73.1 -49.8 179.1 53.0 108.4 16.0 83 -1.9 91 -1.8 0 0.0 0 0.0 8 14
88 A 93 MET M H H < TS+ 0 0 -51.0 -46.5 -179.7 46.2 111.2 29.7 84 -2.4 0 0.0 0 0.0 0 0.0 8 14
89 A 94 PHE F H H < > TS+ 0 0 -64.9 -47.2 -179.6 54.0 109.1 17.0 85 -1.7 92 -1.7 0 0.0 0 0.0 7 13
90 A 95 ALA A H H < 3 TS+ 0 0 -57.0 -24.9 -178.4 46.6 113.3 40.1 86 -1.8 0 0.0 0 0.0 0 0.0 6 12
91 A 96 SER S T h < 3 TS+ 0 0 -109.9 31.3 -177.5 130.0 82.8 89.7 87 -1.8 0 0.0 0 0.0 0 0.0 6 11
92 A 97 GLN Q t < T + 0 0 -99.9 129.4 178.2 123.0 19.1 137.2 89 -1.7 0 0.0 0 0.0 0 0.0 6 10
93 A 98 SER S 0 0 -162.9 169.4 179.2 999.9 999.9 165.1 0 0.0 0 0.0 0 0.0 0 0.0 3 7
94 A 99 ARG R 0 0 -105.4 999.9 999.9 999.9 999.9 157.9 0 0.0 0 0.0 0 0.0 0 0.0 2 6
1pytA.pdb
1PYT TERNARY COMPLEX (ZYMOGEN) MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand TT EEEEEE SSHHHHHHHHTTTS GGG EEEE STTS EEEEE HHHHHHHHHHHHHTT EEEEEES HHHHHHHHHHHHHHT Kabs/Sand
chirality -++++--------+-++++++++++++-++----++--+--++---+----+++++++++++++-+-+--++-+-++++++++++++++++ chirality
bends SS SSSSSSSSSSSSSS SSS SS SSSS SSSSSSSSSSSSSS S S SSSSSSSSSSSSSSS bends
turns TTTT TTTTTTTTTTTTTTTTTT TTTT TTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >>3<< >>3<< >33< >33< >>3<< >33X>3<< >33X33< >33< 3-turns
bridge-2 BBBBB CCC bridge-2
bridge-1 AAAAA CC*C AAAAA BBBB*B bridge-1
sheets AAAAAA AAAA AAAAA AAAAAA sheets
4-turns >>>>XX<>4>XX>XXXX<<<< >>>>XXXXXXXX<<<< 4-turns
summary tTTtEEEEEE ShHHHHHHHHhTTtgGGGg EEEEt tTTt EEEEEhHHHHHHHHHHHHHhTtEEEEEEShHHHHHHHHHHHHHHht summary
sequence KEDFVGHQVLRITAADEAEVQTVKELEDLEHLQLDFWRGPGQPGSPIDVRVPFPSLQAVKVFLEAHGIRYRIMIEDVQSLLDEEQEQMFASQSR sequence
10 20 30 40 50 60 70 80 90