Secondary structure calculation program - copyright by David Keith Smith, 1989
3pdzA.pdb
3PDZ HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 96
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 PRO P 0 0 999.9 53.3 180.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 7
2 A 2 LYS K - 0 0 -155.2 150.7 179.8 -110.1 999.9 173.0 0 0.0 0 0.0 0 0.0 0 0.0 4 11
3 A 3 PRO P S S S+ 0 0 -63.9 -162.8 -179.7 84.8 79.8 73.9 0 0.0 0 0.0 0 0.0 0 0.0 6 17
4 A 4 GLY G + 0 0 88.3 -20.5 179.9 136.5 61.2 81.1 91 -0.6 0 0.0 0 0.0 0 0.0 7 21
5 A 5 ASP D e - 0 0 -62.1 144.5 -179.2 -133.6 49.0 106.4 0 0.0 91 -2.7 0 0.0 0 0.0 7 18
6 A 6 ILE I E E AA + 90 0 -104.3 143.1 178.6 175.5 26.0 144.5 0 0.0 0 0.0 0 0.0 0 0.0 8 33
7 A 7 PHE F E E AA - 89 0 -140.4 164.9 -179.0 -136.3 18.1 156.3 89 -1.2 89 -2.0 0 0.0 0 0.0 8 33
8 A 8 GLU E E E AA - 88 0 -130.1 142.1 178.9 -140.4 7.7 167.7 0 0.0 10 -0.6 0 0.0 0 0.0 9 37
9 A 9 VAL V E E AA - 87 0 -101.6 114.7 -179.0 -169.8 13.3 151.2 87 -3.8 87 -2.9 0 0.0 11 -0.8 11 49
10 A 10 GLU E E E AA + 86 0 -105.9 72.1 179.1 158.6 23.4 127.1 8 -0.6 0 0.0 0 0.0 0 0.0 9 40
11 A 11 LEU L E E AA - 85 0 -88.3 165.7 -179.9 -104.4 49.5 115.7 85 -1.9 85 -3.8 9 -0.8 13 -1.1 10 41
12 A 12 ALA A t > T - 0 0 -95.6 92.3 180.0 -176.2 31.0 137.8 0 0.0 16 -0.6 0 0.0 0 0.0 10 33
13 A 13 LYS K T T 4 T + 0 0 -54.4 -32.1 180.0 77.5 68.1 34.9 11 -1.1 0 0.0 0 0.0 0 0.0 12 36
14 A 14 ASN N T T 4 TS+ 0 0 -84.8 138.4 -179.6 13.5 102.3 129.1 83 -1.6 0 0.0 0 0.0 0 0.0 8 23
15 A 15 ASP D T T 4 TS+ 0 0 88.7 -27.9 179.9 32.1 135.0 90.1 0 0.0 0 0.0 0 0.0 0 0.0 5 20
16 A 16 ASN N S t < TS- 0 0 -161.9 133.9 179.9 -148.5 70.4 158.0 12 -0.6 0 0.0 0 0.0 0 0.0 8 29
17 A 17 SER S - 0 0 -86.0 -162.8 179.7 -82.0 36.1 88.9 0 0.0 45 -0.9 0 0.0 0 0.0 11 39
18 A 18 LEU L - 0 0 -93.3 -171.6 -179.8 -156.1 22.0 101.1 0 0.0 0 0.0 0 0.0 0 0.0 10 48
19 A 19 GLY G e + 0 0 -161.0 40.2 -179.4 123.6 45.3 90.9 0 0.0 41 -1.0 0 0.0 0 0.0 12 40
20 A 20 ILE I E E AB - 40 0 -112.8 139.8 177.5 -138.9 52.4 154.9 0 0.0 22 -0.8 0 0.0 0 0.0 13 46
21 A 21 SER S E E AB - 39 0 -96.0 105.8 -176.9 -162.9 30.7 146.4 39 -1.2 38 -2.1 0 0.0 39 -1.3 9 40
22 A 22 VAL V E E AB + 37 0 -93.8 156.0 179.4 163.7 15.8 126.0 20 -0.8 0 0.0 0 0.0 0 0.0 12 47
23 A 23 THR T E E AB + 36 0 -149.5 -172.8 179.6 40.6 42.5 144.8 36 -1.1 36 -1.4 0 0.0 0 0.0 10 42
24 A 24 GLY G E E AB + 35 0 68.7 -120.2 179.7 128.5 53.0 120.2 0 0.0 26 -3.2 0 0.0 71 -1.1 12 41
25 A 25 GLY G e + 0 0 68.5 -66.6 -179.4 116.7 41.0 108.6 34 -0.5 0 0.0 0 0.0 0 0.0 17 42
26 A 26 VAL V S t > TS- 0 0 -33.1 144.3 -179.7 -104.0 84.3 82.7 24 -3.2 28 -2.7 0 0.0 30 -1.1 13 31
27 A 27 ASN N T T 4 TS+ 0 0 -75.6 62.7 179.9 54.7 109.4 110.8 0 0.0 0 0.0 0 0.0 0 0.0 12 25
28 A 28 THR T T T 4 TS+ 0 0 -151.7 -67.7 -179.9 37.5 103.8 74.8 26 -2.7 0 0.0 0 0.0 0 0.0 8 20
29 A 29 SER S T T 4 TS+ 0 0 -67.2 -33.3 -179.8 56.8 117.0 33.4 0 0.0 0 0.0 0 0.0 0 0.0 7 29
30 A 30 VAL V S t < TS- 0 0 -88.0 -174.0 -179.8 -92.1 104.1 98.9 26 -1.1 0 0.0 0 0.0 0 0.0 12 38
31 A 31 ARG R S S S- 0 0 -64.3 -60.5 -179.6 -38.1 97.2 10.5 0 0.0 0 0.0 0 0.0 0 0.0 7 33
32 A 32 HIS H S S S- 0 0 -132.9 -57.4 -179.7 -39.1 113.8 56.1 0 0.0 0 0.0 0 0.0 0 0.0 10 26
33 A 33 GLY G S S S+ 0 0 -167.1 21.4 179.0 131.0 87.1 77.4 0 0.0 0 0.0 0 0.0 0 0.0 14 37
34 A 34 GLY G e - 0 0 -83.7 152.8 -179.4 -115.1 54.8 121.2 0 0.0 25 -0.5 0 0.0 0 0.0 18 48
35 A 35 ILE I E E ABC - 24 58 -89.1 153.7 179.3 -166.3 22.9 124.7 58 -1.1 58 -0.9 0 0.0 0 0.0 20 56
36 A 36 TYR Y E E ABC - 23 57 -141.4 108.3 -178.9 -131.6 19.4 155.7 23 -1.4 23 -1.1 0 0.0 0 0.0 16 56
37 A 37 VAL V E E AB - 22 0 -56.1 154.9 178.2 -144.4 4.0 97.7 56 -0.8 55 -2.0 0 0.0 0 0.0 15 56
38 A 38 LYS K E E A* - 0 0 -85.4 -47.9 178.7 -46.5 68.8 25.5 21 -2.1 0 0.0 0 0.0 0 0.0 11 40
39 A 39 ALA A E E AB - 21 0 -172.4 173.0 179.1 -83.5 60.3 165.5 21 -1.3 21 -1.2 0 0.0 41 -0.7 10 37
40 A 40 VAL V E E AB - 20 0 -96.8 110.9 -177.1 -140.6 42.9 146.4 0 0.0 0 0.0 0 0.0 0 0.0 14 34
41 A 41 ILE I e > T - 0 0 -78.2 116.6 179.8 -130.5 11.6 128.9 19 -1.0 43 -3.6 39 -0.7 44 -1.2 10 27
42 A 42 PRO P T T 3 TS+ 0 0 -61.6 61.6 179.8 62.8 94.9 104.0 0 0.0 0 0.0 0 0.0 0 0.0 7 24
43 A 43 GLN Q T T 3 TS+ 0 0 -149.9 -47.9 -179.2 64.9 85.2 66.0 41 -3.6 0 0.0 0 0.0 0 0.0 8 21
44 A 44 GLY G S h > < TS- 0 0 -87.8 168.0 -179.6 -98.4 91.5 112.6 41 -1.2 48 -1.7 0 0.0 0 0.0 12 30
45 A 45 ALA A H H > TS+ 0 0 -57.5 -13.2 -179.8 68.4 117.4 52.2 17 -0.9 49 -1.7 0 0.0 0 0.0 11 34
46 A 46 ALA A H H > >TS+ 0 0 -72.0 -57.6 179.1 39.1 102.3 11.6 0 0.0 50 -3.3 0 0.0 51 -0.9 16 43
47 A 47 GLU E H H 4 5TS+ 0 0 -57.6 -42.8 -179.4 56.1 116.0 26.6 0 0.0 0 0.0 0 0.0 0 0.0 15 32
48 A 48 SER S H H < 5TS+ 0 0 -53.6 -71.1 178.9 28.1 118.8 10.0 44 -1.7 0 0.0 0 0.0 0 0.0 8 28
49 A 49 ASP D H H < 5TS- 0 0 -58.1 -41.1 179.4 -141.8 101.6 24.9 45 -1.7 0 0.0 0 0.0 0 0.0 7 32
50 A 50 GLY G T h < 5T + 0 0 80.6 40.2 -179.3 139.5 52.8 28.6 46 -3.3 0 0.0 0 0.0 0 0.0 9 36
51 A 51 ARG R t T - 0 0 -146.9 159.9 -178.8 -64.9 31.8 166.3 0 0.0 56 -1.7 0 0.0 0 0.0 9 46
54 A 54 LYS K T T 3 TS- 0 0 -43.5 133.4 179.3 -2.2 117.8 93.7 0 0.0 0 0.0 0 0.0 0 0.0 10 40
55 A 55 GLY G T T 3 TS- 0 0 49.9 35.1 179.6 -176.5 89.3 35.7 37 -2.0 0 0.0 0 0.0 0 0.0 13 50
56 A 56 ASP D e < T - 0 0 -65.9 132.5 179.8 -129.5 27.3 115.6 53 -1.7 58 -1.5 0 0.0 37 -0.8 13 57
57 A 57 ARG R E E ACD - 36 90 -85.5 85.9 -179.8 -167.1 27.4 130.2 90 -1.8 90 -1.6 0 0.0 59 -0.6 12 61
58 A 58 VAL V E E ACD + 35 89 -79.5 116.3 -179.1 162.3 20.9 130.7 56 -1.5 35 -1.1 35 -0.9 0 0.0 14 68
59 A 59 LEU L e + 0 0 -107.0 -18.1 -178.9 28.7 62.8 54.5 88 -1.1 66 -3.5 57 -0.6 67 -0.6 14 55
60 A 60 ALA A E E BE - 65 0 -147.8 149.7 178.9 -167.3 50.6 177.7 88 -1.0 0 0.0 0 0.0 0 0.0 11 46
61 A 61 VAL V E E BE > TS- 64 0 -138.9 101.7 -178.0 -27.5 87.3 153.0 64 -0.7 64 -1.1 0 0.0 0 0.0 15 48
62 A 62 ASN N T T 3 TS- 0 0 65.0 15.5 179.7 -43.9 133.2 47.4 86 -3.1 0 0.0 0 0.0 0 0.0 9 33
63 A 63 GLY G T T 3 TS+ 0 0 107.0 5.5 179.5 133.1 105.9 62.8 0 0.0 65 -0.8 0 0.0 0 0.0 8 29
64 A 64 VAL V E E BE < T - 61 0 -93.9 107.2 -179.8 -131.5 55.1 142.2 61 -1.1 61 -0.7 0 0.0 0 0.0 8 34
65 A 65 SER S E E BE - 60 0 -57.0 134.7 -180.0 -167.9 17.4 106.4 63 -0.8 0 0.0 0 0.0 0 0.0 7 34
66 A 66 LEU L e + 0 0 -97.8 -20.6 -179.9 124.3 45.6 49.9 59 -3.5 0 0.0 0 0.0 0 0.0 14 46
67 A 67 GLU E S S S+ 0 0 -45.6 110.9 -179.8 28.4 74.9 100.9 59 -0.6 0 0.0 0 0.0 0 0.0 8 39
68 A 68 GLY G S S S+ 0 0 97.6 64.3 -179.7 91.1 99.5 27.5 0 0.0 0 0.0 0 0.0 0 0.0 8 31
69 A 69 ALA A - 0 0 -173.0 166.8 -179.8 -105.6 63.9 167.4 0 0.0 0 0.0 0 0.0 0 0.0 14 34
70 A 70 THR T h > T - 0 0 -93.5 -172.6 179.8 -90.4 44.3 101.8 0 0.0 74 -1.6 0 0.0 0 0.0 13 37
71 A 71 HIS H H H > TS+ 0 0 -63.6 -59.1 179.7 48.2 126.2 11.7 24 -1.1 75 -3.2 0 0.0 0 0.0 14 44
72 A 72 LYS K H H > TS+ 0 0 -52.4 -31.2 179.4 63.2 105.9 35.6 0 0.0 76 -1.9 0 0.0 0 0.0 8 35
73 A 73 GLN Q H H > TS+ 0 0 -59.3 -53.8 178.7 34.4 110.9 14.7 0 0.0 77 -1.4 0 0.0 0 0.0 10 37
74 A 74 ALA A H H X TS+ 0 0 -66.8 -43.9 178.4 66.5 109.0 22.1 70 -1.6 78 -3.2 0 0.0 0 0.0 13 50
75 A 75 VAL V H H X TS+ 0 0 -42.4 -41.8 178.5 47.4 104.3 29.3 71 -3.2 79 -2.1 0 0.0 0 0.0 9 50
76 A 76 GLU E H H X TS+ 0 0 -67.5 -44.5 179.8 45.9 114.0 24.1 72 -1.9 80 -3.9 0 0.0 0 0.0 8 41
77 A 77 THR T H H < TS+ 0 0 -64.1 -54.3 179.9 46.0 114.2 14.8 73 -1.4 0 0.0 0 0.0 0 0.0 10 47
78 A 78 LEU L H H < TS+ 0 0 -53.5 -47.9 179.5 36.2 124.2 21.4 74 -3.2 0 0.0 0 0.0 0 0.0 10 61
79 A 79 ARG R H H < TS+ 0 0 -68.4 -60.0 -179.9 62.8 109.0 11.5 75 -2.1 81 -3.5 0 0.0 0 0.0 9 46
80 A 80 ASN N S h < TS+ 0 0 -66.1 58.5 178.9 111.0 74.9 104.0 76 -3.9 0 0.0 0 0.0 0 0.0 6 33
81 A 81 THR T - 0 0 -95.6 -71.5 179.0 -172.1 48.9 28.1 79 -3.5 83 -0.6 0 0.0 0 0.0 11 37
82 A 82 GLY G + 0 0 121.1 -104.2 -178.9 22.7 62.0 152.1 0 0.0 0 0.0 0 0.0 0 0.0 8 25
83 A 83 GLN Q S S S+ 0 0 -64.7 -82.8 -179.1 2.8 124.6 6.8 81 -0.6 14 -1.6 0 0.0 0 0.0 7 24
84 A 84 VAL V - 0 0 -109.8 158.7 179.9 -118.7 69.2 138.0 0 0.0 86 -1.2 0 0.0 0 0.0 10 31
85 A 85 VAL V E E AA + 11 0 -97.8 82.0 179.8 165.9 40.3 133.2 11 -3.8 11 -1.9 0 0.0 87 -1.1 14 45
86 A 86 HIS H E E AA + 10 0 -99.1 82.2 -179.0 166.5 9.9 135.2 84 -1.2 62 -3.1 0 0.0 88 -0.6 11 42
87 A 87 LEU L E E AA - 9 0 -104.0 118.7 178.3 -157.7 24.6 151.5 9 -2.9 9 -3.8 85 -1.1 89 -0.9 14 51
88 A 88 LEU L E E AA + 8 0 -95.5 101.4 -178.3 162.5 30.3 143.6 86 -0.6 59 -1.1 0 0.0 60 -1.0 14 42
89 A 89 LEU L E E AAD - 7 58 -104.1 -164.9 179.2 -115.2 32.7 103.7 7 -2.0 7 -1.2 87 -0.9 0 0.0 13 47
90 A 90 GLU E E E AAD - 6 57 -139.4 139.8 -179.7 -91.0 38.8 176.5 57 -1.6 57 -1.8 0 0.0 0 0.0 13 42
91 A 91 LYS K e - 0 0 -52.1 102.0 -179.7 -141.1 49.6 106.7 5 -2.7 4 -0.6 0 0.0 0 0.0 11 34
92 A 92 GLY G - 0 0 -72.2 135.5 179.8 -139.7 11.7 118.8 0 0.0 0 0.0 0 0.0 0 0.0 10 43
93 A 93 GLN Q - 0 0 -86.4 176.0 179.9 -96.0 22.9 106.0 0 0.0 0 0.0 0 0.0 0 0.0 6 31
94 A 94 SER S - 0 0 -90.2 165.5 -180.0 -103.9 34.6 117.0 0 0.0 0 0.0 0 0.0 0 0.0 5 23
95 A 95 PRO P 0 0 -51.4 -58.6 180.0 999.9 999.9 18.1 0 0.0 0 0.0 0 0.0 0 0.0 3 20
96 A 96 THR T 0 0 -97.8 999.9 999.9 999.9 999.9 149.2 0 0.0 0 0.0 0 0.0 0 0.0 2 9
3pdzA.pdb
3PDZ HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S EEEEEE TTTS EEEEE STTTSSSS EEEEEE TTSHHHHHT S TT EE EETTEE SS HHHHHHHHHS S EEEEEE Kabs/Sand
chirality -++-+---+--+++---+--++++-+++---+--------++-++++-++------++---+--+++--++++++++++-++-++-+------ chirality
bends S SSS SSSSSSSS SSSSSSSS S SS SSS SS SSSSSSSSSS S bends
turns TTTTT TTTTT TTTTTTTTTTT TTTT TTTT TTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< 3-turns
bridge-2 CC DD DD bridge-2
bridge-1 AAAAAA BBBBB BBB*BB CC EE EE AAAAAA bridge-1
sheets AAAAAA AAAAA AAAAAA AA BB BB AAAAAA sheets
4-turns >444< >444< >>>4<<< >>>>XXX<<<< 4-turns
summary S eEEEEEEtTTTt eEEEEEetTTTtSSSeEEEEEEeTThHHHHHhtStTTeEEeEETTEEeSS hHHHHHHHHHh S EEEEEEe summary
sequence PKPGDIFEVELAKNDNSLGISVTGGVNTSVRHGGIYVKAVIPQGAAESDGRIHKGDRVLAVNGVSLEGATHKQAVETLRNTGQVVHLLLEKGQSPT sequence
10 20 30 40 50 60 70 80 90