Secondary structure calculation program - copyright by David Keith Smith, 1989
1c9fA.pdb
1C9F HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 87
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 0 999.9 179.4 -179.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 4
2 A 2 CYS C - 0 0 66.0 -172.5 -180.0 -135.9 999.9 96.4 0 0.0 0 0.0 0 0.0 0 0.0 3 5
3 A 3 ALA A - 0 0 179.9 63.6 179.8 -172.1 18.0 92.5 0 0.0 0 0.0 0 0.0 0 0.0 4 10
4 A 4 VAL V - 0 0 -64.1 150.2 -179.8 -123.6 27.5 107.6 0 0.0 6 -0.9 0 0.0 0 0.0 4 12
5 A 5 LEU L - 0 0 -100.2 98.3 179.7 -178.4 26.6 141.1 0 0.0 7 -1.0 0 0.0 0 0.0 7 18
6 A 6 ARG R S S S+ 0 0 -87.5 48.3 -179.8 46.1 70.8 101.8 4 -0.9 0 0.0 0 0.0 0 0.0 4 14
7 A 7 GLN Q S S S- 0 0 172.7 113.6 -179.9 -131.8 77.8 120.3 5 -1.0 0 0.0 0 0.0 0 0.0 5 21
8 A 8 PRO P - 0 0 -73.5 139.7 179.8 -131.2 25.7 118.8 0 0.0 0 0.0 0 0.0 0 0.0 9 26
9 A 9 LYS K E E AA - 26 0 -93.3 142.7 -179.8 -155.4 19.0 135.4 26 -1.9 26 -2.8 0 0.0 0 0.0 12 34
10 A 10 CYS C E E AA - 25 0 -118.0 148.6 179.9 -173.6 9.6 153.2 0 0.0 70 -1.5 0 0.0 0 0.0 13 35
11 A 11 VAL V E E AAb - 24 70 -142.4 128.0 179.9 -133.9 22.9 167.8 24 -2.3 24 -1.9 0 0.0 13 -0.9 15 48
12 A 12 LYS K E E AAb - 23 71 -82.7 107.5 -179.8 -159.5 18.2 132.5 70 -1.4 72 -2.2 0 0.0 14 -1.5 12 43
13 A 13 LEU L E E A b + 0 72 -88.5 86.2 179.7 175.9 19.8 128.4 22 -1.3 0 0.0 11 -0.9 0 0.0 13 53
14 A 14 ARG R E E A b - 0 73 -86.9 157.5 -179.9 -153.7 14.2 121.6 72 -2.4 74 -2.0 12 -1.5 0 0.0 11 51
15 A 15 ALA A E E A b> T - 0 74 -136.4 128.9 179.6 -158.0 17.7 168.9 20 -1.7 18 -1.2 0 0.0 0 0.0 12 48
16 A 16 LEU L T e 3 TS+ 0 0 -72.5 -26.9 179.8 58.1 99.0 35.7 74 -1.2 0 0.0 0 0.0 0 0.0 11 37
17 A 17 HIS H T T 3 TS+ 0 0 -85.1 13.5 179.9 46.0 112.4 72.7 0 0.0 0 0.0 0 0.0 0 0.0 7 30
18 A 18 SER S S t < TS- 0 0 -133.7 -160.4 180.0 -108.2 89.0 123.8 15 -1.2 0 0.0 0 0.0 0 0.0 6 24
19 A 19 ALA A S S S+ 0 0 -129.5 35.9 179.9 2.2 88.9 94.0 0 0.0 0 0.0 0 0.0 0 0.0 6 16
20 A 20 CYS C - 0 0 174.7 -163.0 179.8 -107.8 69.8 167.4 0 0.0 15 -1.7 0 0.0 0 0.0 6 22
21 A 21 LYS K - 0 0 -139.3 -168.1 179.8 -118.3 19.8 134.8 0 0.0 0 0.0 0 0.0 0 0.0 9 36
22 A 22 PHE F e - 0 0 -144.0 90.8 180.0 -153.4 13.6 135.1 0 0.0 24 -1.6 0 0.0 13 -1.3 7 35
23 A 23 GLY G E E AA + 12 0 -64.6 91.7 -179.9 179.7 27.4 114.8 0 0.0 0 0.0 0 0.0 0 0.0 9 37
24 A 24 VAL V E E AA - 11 0 -99.4 134.5 -179.9 -164.9 8.8 144.2 11 -1.9 11 -2.3 22 -1.6 0 0.0 10 37
25 A 25 ALA A E E AA + 10 0 -117.5 149.5 -179.9 155.3 16.3 152.2 0 0.0 0 0.0 0 0.0 0 0.0 9 34
26 A 26 ALA A E E AA - 9 0 -168.5 145.1 179.8 -124.3 45.4 160.4 9 -2.8 9 -1.9 0 0.0 0 0.0 10 30
27 A 27 ARG R S S S+ 0 0 -59.0 -58.6 179.8 53.8 105.4 9.2 0 0.0 29 -1.2 0 0.0 0 0.0 9 28
28 A 28 SER S S h > > TS- 0 0 -80.3 98.1 -179.9 -152.9 78.4 128.6 0 0.0 31 -4.4 0 0.0 32 -0.8 9 29
29 A 29 CYS C H H > 3 TS+ 0 0 -40.6 -29.2 179.5 71.0 94.3 35.6 27 -1.2 33 -1.9 0 0.0 0 0.0 11 38
30 A 30 GLN Q H H > 3 TS+ 0 0 -60.1 -29.0 179.7 55.2 93.5 32.3 0 0.0 34 -1.9 0 0.0 0 0.0 7 33
31 A 31 GLU E H H > < TS+ 0 0 -70.4 -45.0 179.7 52.2 103.7 19.9 28 -4.4 35 -1.8 0 0.0 0 0.0 10 36
32 A 32 LEU L H H X TS+ 0 0 -57.8 -43.4 179.8 48.1 111.7 21.6 28 -0.8 36 -1.2 0 0.0 0 0.0 13 45
33 A 33 LEU L H H X > TS+ 0 0 -61.9 -65.9 179.8 43.3 113.9 2.9 29 -1.9 37 -2.7 0 0.0 36 -0.6 11 52
34 A 34 ARG R H H X 3 TS+ 0 0 -43.6 -69.9 179.4 44.2 117.8 18.2 30 -1.9 38 -1.5 0 0.0 0 0.0 9 40
35 A 35 LYS K H H X 3 TS+ 0 0 -47.2 -27.4 179.7 59.0 112.4 34.4 31 -1.8 39 -2.0 0 0.0 0 0.0 8 35
36 A 36 GLY G H H X < TS+ 0 0 -68.4 -55.4 179.7 45.4 103.9 10.6 32 -1.2 40 -1.7 33 -0.6 0 0.0 13 50
37 A 37 CYS C H H < >TS+ 0 0 -62.6 -11.6 -180.0 54.9 115.8 47.1 33 -2.7 42 -1.4 0 0.0 0 0.0 11 44
38 A 38 VAL V H H < >5TS+ 0 0 -85.3 -71.8 180.0 37.4 108.9 19.3 34 -1.5 41 -0.6 0 0.0 0 0.0 8 31
39 A 39 ARG R H H < 35TS+ 0 0 -52.3 -23.5 179.8 36.9 131.5 37.5 35 -2.0 0 0.0 0 0.0 0 0.0 6 33
40 A 40 PHE F T h < 35TS- 0 0 -103.0 -16.6 179.7 -142.2 101.7 51.2 36 -1.7 0 0.0 0 0.0 0 0.0 8 38
41 A 41 GLN Q T T <5T + 0 0 54.0 85.8 179.7 175.0 28.4 15.9 38 -0.6 0 0.0 0 0.0 0 0.0 7 33
42 A 42 LEU L t TS+ 0 0 -63.9 -51.3 -179.7 58.3 95.5 14.4 0 0.0 47 -0.6 0 0.0 0 0.0 7 27
45 A 45 PRO P T T 3 TS+ 0 0 -76.6 157.0 179.9 13.2 115.4 111.6 0 0.0 0 0.0 0 0.0 0 0.0 5 20
46 A 46 GLY G T T 3 TS+ 0 0 44.1 44.7 179.9 72.5 122.7 25.4 0 0.0 0 0.0 0 0.0 0 0.0 7 19
47 A 47 SER S t < T + 0 0 -168.0 178.0 -179.9 177.4 52.7 167.0 44 -0.6 0 0.0 0 0.0 0 0.0 10 32
48 A 48 ARG R E E AC - 75 0 172.7 148.8 179.6 -139.9 16.1 146.8 75 -2.5 75 -1.0 0 0.0 0 0.0 15 41
49 A 49 LEU L E E ACA - 74 58 -118.2 168.8 -179.6 -162.9 13.9 137.8 58 -1.3 58 -2.0 0 0.0 0 0.0 13 54
50 A 50 CYS C E E AC - 73 0 -155.0 139.7 179.6 -108.4 27.0 167.7 73 -1.5 73 -1.2 0 0.0 0 0.0 14 49
51 A 51 LEU L E E >AC >T - 72 0 -68.1 127.0 -179.9 -153.3 19.7 118.9 0 0.0 56 -1.3 0 0.0 55 -1.1 13 43
52 A 52 TYR Y T e 4 5TS+ 0 0 -80.8 1.3 180.0 93.7 77.3 61.3 71 -1.4 0 0.0 0 0.0 0 0.0 11 42
53 A 53 GLU E T T 4 5TS- 0 0 -59.4 -46.4 180.0 -23.4 120.4 18.5 71 -0.5 0 0.0 0 0.0 0 0.0 8 30
54 A 54 ASP D T T 4 5TS- 0 0 -151.0 15.5 179.9 -73.4 107.7 77.9 0 0.0 0 0.0 0 0.0 0 0.0 8 23
55 A 55 GLY G T T < 5TS+ 0 0 94.0 29.0 179.4 162.5 76.0 39.7 51 -1.1 0 0.0 0 0.0 0 0.0 12 29
56 A 56 THR T t T - 0 0 -123.3 164.9 -179.9 -110.0 30.3 145.2 0 0.0 62 -1.1 0 0.0 0 0.0 10 46
60 A 60 ASP D T T 3 TS+ 0 0 -67.6 -12.2 -179.9 47.5 122.3 47.8 0 0.0 0 0.0 0 0.0 0 0.0 11 46
61 A 61 ASP D T T 3 TS+ 0 0 -105.4 -5.4 179.9 58.5 104.8 60.4 0 0.0 0 0.0 0 0.0 0 0.0 5 33
62 A 62 CYS C S t < TS+ 0 0 -107.4 17.2 -180.0 106.4 76.9 79.2 59 -1.1 0 0.0 0 0.0 0 0.0 6 33
63 A 63 PHE F + 0 0 -101.0 96.5 180.0 165.8 38.3 141.6 0 0.0 0 0.0 0 0.0 0 0.0 9 40
64 A 64 PRO P S S S- 0 0 -72.1 -91.1 -179.8 -11.0 74.2 19.2 0 0.0 66 -0.5 0 0.0 0 0.0 5 30
65 A 65 GLY G S S S- 0 0 -112.5 68.6 179.9 -159.5 79.5 123.2 0 0.0 0 0.0 0 0.0 0 0.0 5 31
66 A 66 LEU L - 0 0 -42.8 152.8 179.5 -102.4 26.2 90.8 64 -0.5 0 0.0 0 0.0 0 0.0 8 42
67 A 67 PRO P t > T - 0 0 -75.4 164.5 180.0 -66.7 55.1 106.4 0 0.0 70 -1.4 0 0.0 0 0.0 7 34
68 A 68 ASN N T T 3 TS+ 0 0 -49.1 148.9 -179.6 7.6 126.0 96.5 0 0.0 0 0.0 0 0.0 0 0.0 7 32
69 A 69 ASP D T T 3 TS- 0 0 43.1 37.3 180.0 -155.0 95.5 29.6 0 0.0 0 0.0 0 0.0 0 0.0 9 35
70 A 70 ALA A E E Ab < T - 11 0 -42.9 127.6 -179.9 -131.4 8.4 97.2 10 -1.5 12 -1.4 67 -1.4 72 -0.9 10 48
71 A 71 GLU E E E Ab + 12 0 -90.5 108.7 180.0 171.3 35.4 138.5 0 0.0 52 -1.4 0 0.0 53 -0.5 11 48
72 A 72 LEU L E E AbC - 13 51 -117.9 145.4 -179.8 -162.0 14.5 155.0 12 -2.2 14 -2.4 70 -0.9 0 0.0 12 63
73 A 73 LEU L E E AbC - 14 50 -128.6 137.3 179.7 -124.5 19.4 168.3 50 -1.2 50 -1.5 0 0.0 0 0.0 12 59
74 A 74 LEU L E E AbC + 15 49 -77.4 138.9 -179.9 157.1 42.3 123.5 14 -2.0 16 -1.2 0 0.0 0 0.0 14 57
75 A 75 LEU L E E A C - 0 48 -156.0 162.3 179.9 -176.2 17.1 171.6 48 -1.0 48 -2.5 0 0.0 0 0.0 16 45
76 A 76 THR T t > T - 0 0 -154.0 171.9 -180.0 -80.0 52.5 162.9 0 0.0 79 -3.2 0 0.0 0 0.0 10 32
77 A 77 ALA A T T 3 TS+ 0 0 -49.6 -25.5 179.7 54.3 132.3 35.7 0 0.0 0 0.0 0 0.0 0 0.0 8 24
78 A 78 GLY G T T 3 TS+ 0 0 -95.4 23.4 -179.8 46.0 113.9 82.9 0 0.0 0 0.0 0 0.0 0 0.0 5 22
79 A 79 GLU E t < T - 0 0 -156.4 162.7 -179.7 -174.2 59.7 171.7 76 -3.2 0 0.0 0 0.0 0 0.0 8 27
80 A 80 THR T - 0 0 -160.2 151.3 179.5 -144.6 14.5 171.8 0 0.0 0 0.0 0 0.0 0 0.0 8 31
81 A 81 TRP W - 0 0 -124.2 126.3 -179.7 -160.1 3.3 166.2 0 0.0 0 0.0 0 0.0 0 0.0 8 33
82 A 82 HIS H - 0 0 -66.8 -71.3 -180.0 -102.3 46.5 3.7 0 0.0 0 0.0 0 0.0 0 0.0 5 29
83 A 83 GLY G - 0 0 163.6 175.8 -180.0 -94.6 17.4 160.2 0 0.0 0 0.0 0 0.0 0 0.0 9 26
84 A 84 TYR Y S S S+ 0 0 -114.2 53.2 -179.8 106.9 80.0 110.6 0 0.0 0 0.0 0 0.0 0 0.0 8 21
85 A 85 VAL V S S S- 0 0 -120.6 179.1 -180.0 -115.8 73.0 131.2 0 0.0 0 0.0 0 0.0 0 0.0 6 13
86 A 86 SER S 0 0 -114.2 59.7 -180.0 999.9 999.9 115.5 0 0.0 0 0.0 0 0.0 0 0.0 3 9
87 A 87 ASP D 0 0 -144.8 999.9 999.9 999.9 999.9 79.9 0 0.0 0 0.0 0 0.0 0 0.0 2 7
1c9fA.pdb
1C9F HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SS EEEEEEETTSS EEEESSHHHHHHHHHHHTT STT EEEETTTT B TTS SS TTEEEEEE TT SS Kabs/Sand
chirality ----+------+--++-+---+-+-+-+++++++++++-+--++++----+--+-+--++++----+--+--+--++-----+- chirality
bends SS SSSS SSSSSSSSSSSSSS SSS SSSS SSS SS SS SS SS bends
turns TTTT TTTTTTTTTTTTTTT TTTT TTTTTT TTTT TTTT TTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33< >33< >33< >33< >33< >33< >33< 3-turns
bridge-2 bbbbb A CCCC bridge-2
bridge-1 AAAA AAAA CCCC A bbbbb bridge-1
sheets AAAAAAA AAAA AAAA AAAAAA sheets
4-turns >>>>XXXXX<<<< >444< 4-turns
summary SS EEEEEEEeTtS eEEEEShHHHHHHHHHHHhTt tTTtEEEEeTTTt BtTTt SS tTTEEEEEEtTTt SS summary
sequence MCAVLRQPKCVKLRALHSACKFGVAARSCQELLRKGCVRFQLPMPGSRLCLYEDGTEVTDDCFPGLPNDAELLLLTAGETWHGYVSD sequence
10 20 30 40 50 60 70 80