Secondary structure calculation program - copyright by David Keith Smith, 1989
1ejrB.pdb
1EJR HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 101
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 B2001 MET M 0 0 999.9 117.5 178.3 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 6
2 B2002 ILE I t > T - 0 0 -128.4 120.2 -179.7 -111.0 999.9 175.7 0 0.0 5 -1.8 0 0.0 0 0.0 4 6
3 B2003 PRO P T T 3 TS- 0 0 -53.3 129.0 178.9 -0.7 97.2 107.8 0 0.0 0 0.0 0 0.0 0 0.0 4 6
4 B2004 GLY G T T 3 TS+ 0 0 63.5 23.5 -179.5 168.0 92.2 46.8 0 0.0 0 0.0 0 0.0 0 0.0 4 7
5 B2005 GLU E t < T - 0 0 -69.1 154.5 179.3 -125.6 28.9 104.8 2 -1.8 0 0.0 0 0.0 0 0.0 6 8
6 B2006 TYR Y - 0 0 -97.8 156.5 175.0 -159.4 10.6 129.6 0 0.0 0 0.0 0 0.0 0 0.0 4 9
7 B2007 HIS H - 0 0 -133.7 76.9 -179.8 -173.7 23.6 141.2 0 0.0 0 0.0 0 0.0 0 0.0 4 10
8 B2008 VAL V - 0 0 -75.4 128.7 179.0 -124.5 24.0 131.2 0 0.0 0 0.0 0 0.0 0 0.0 4 9
9 B2009 LYS K - 0 0 -77.6 136.9 -179.7 -105.7 33.4 127.6 0 0.0 0 0.0 0 0.0 0 0.0 4 8
10 B2010 PRO P S S S+ 0 0 -59.1 153.7 179.5 70.1 73.3 99.5 0 0.0 0 0.0 0 0.0 0 0.0 4 8
11 B2011 GLY G S S S- 0 0 136.4 -164.7 179.9 -79.5 71.1 154.9 0 0.0 0 0.0 0 0.0 0 0.0 4 8
12 B2012 GLN Q - 0 0 -138.1 163.0 180.0 -131.9 22.2 157.8 0 0.0 0 0.0 0 0.0 0 0.0 4 10
13 B2013 ILE I - 0 0 -118.3 130.1 178.3 -138.7 18.3 163.4 0 0.0 15 -0.5 0 0.0 0 0.0 4 14
14 B2014 ALA A - 0 0 -90.3 125.8 -178.9 -146.1 24.0 144.1 0 0.0 0 0.0 0 0.0 0 0.0 5 15
15 B2015 LEU L - 0 0 -97.7 146.2 178.3 -0.4 65.9 136.2 13 -0.5 0 0.0 0 0.0 0 0.0 6 26
16 B2016 ASN N S t > TS- 0 0 47.9 48.2 -179.4 -169.4 81.9 31.9 0 0.0 19 -0.9 0 0.0 0 0.0 7 27
17 B2017 THR T T T 3 T + 0 0 -68.9 144.3 179.1 22.2 62.0 109.7 0 0.0 0 0.0 0 0.0 0 0.0 5 21
18 B2018 GLY G T T 3 TS+ 0 0 75.4 20.9 -179.6 122.9 93.9 46.7 0 0.0 0 0.0 0 0.0 0 0.0 4 16
19 B2019 ARG R t < T - 0 0 -117.1 144.2 178.6 -104.6 68.2 152.8 16 -0.9 0 0.0 0 0.0 0 0.0 7 23
20 B2020 ALA A e - 0 0 -64.2 138.0 179.2 -175.7 43.0 114.6 0 0.0 83 -2.5 0 0.0 0 0.0 6 26
21 B2021 THR T E E AA - 82 0 -129.8 166.7 178.2 -177.0 10.8 144.7 0 0.0 0 0.0 0 0.0 0 0.0 9 32
22 B2022 CYS C E E AA - 81 0 -163.5 146.1 -179.4 -130.5 20.1 161.5 81 -1.6 81 -3.3 0 0.0 0 0.0 7 34
23 B2023 ARG R E E AA - 80 0 -105.5 140.4 179.3 -178.7 23.7 148.8 0 0.0 0 0.0 0 0.0 0 0.0 8 32
24 B2024 VAL V E E AA - 79 0 -138.4 142.1 178.7 -126.1 27.2 175.2 79 -2.2 79 -2.6 0 0.0 26 -0.5 11 37
25 B2025 VAL V E E AA - 78 0 -87.7 126.0 -178.9 -168.0 31.9 142.2 0 0.0 0 0.0 0 0.0 0 0.0 9 33
26 B2026 VAL V E E AA - 77 0 -118.9 140.0 179.2 -168.2 7.8 157.8 77 -3.4 77 -2.9 24 -0.5 0 0.0 11 42
27 B2027 GLU E E E AAB - 76 50 -132.1 125.6 179.3 -137.5 18.6 170.4 50 -2.0 50 -3.2 0 0.0 29 -0.8 12 36
28 B2028 ASN N E E A B + 0 49 -82.4 108.4 179.4 174.0 23.8 134.5 75 -2.8 74 -2.0 0 0.0 0 0.0 15 33
29 B2029 HIS H e + 0 0 -93.6 2.6 179.7 100.0 49.3 69.8 48 -2.7 0 0.0 27 -0.8 0 0.0 10 26
30 B2030 GLY G S S S- 0 0 -84.7 169.6 179.5 -129.7 75.7 111.7 0 0.0 0 0.0 0 0.0 0 0.0 9 23
31 B2031 ASP D S S S+ 0 0 -98.5 3.2 179.9 62.9 90.0 68.9 0 0.0 0 0.0 0 0.0 0 0.0 6 20
32 B2032 ARG R S S S- 0 0 -128.7 148.2 -179.8 -96.3 93.6 159.1 0 0.0 0 0.0 0 0.0 0 0.0 6 22
33 B2033 PRO P - 0 0 -63.7 149.2 -179.9 -158.4 33.7 105.1 0 0.0 0 0.0 0 0.0 0 0.0 10 27
34 B2034 ILE I E E BC - 71 0 -132.6 134.3 179.8 -168.9 5.9 176.1 71 -2.2 71 -3.2 0 0.0 0 0.0 10 32
35 B2035 GLN Q E E BC - 70 0 -127.4 129.9 -178.4 -158.4 6.5 173.5 0 0.0 0 0.0 0 0.0 0 0.0 8 39
36 B2036 VAL V E E BC - 69 0 -114.7 132.3 -179.8 -134.9 11.3 158.0 69 -2.8 69 -2.3 0 0.0 0 0.0 9 45
37 B2037 GLY G E E BC > T - 68 0 -81.4 157.5 -178.7 -105.4 27.6 116.3 0 0.0 40 -1.6 0 0.0 0 0.0 10 32
38 B2038 SER S T e 3 TS+ 0 0 -50.1 -37.5 -178.2 36.3 114.7 44.6 67 -2.1 0 0.0 0 0.0 0 0.0 14 37
39 B2039 HIS H T T 3 TS+ 0 0 -105.9 10.1 179.2 120.9 83.5 72.0 0 0.0 0 0.0 0 0.0 0 0.0 8 41
40 B2040 TYR Y S t < TS- 0 0 -73.8 140.9 179.3 -106.3 77.2 120.1 37 -1.6 42 -1.2 0 0.0 0 0.0 10 48
41 B2041 HIS H g > T - 0 0 -69.2 100.3 -176.8 -153.2 33.1 125.5 0 0.0 44 -2.5 0 0.0 0 0.0 12 55
42 B2042 PHE F G G > TS+ 0 0 -48.8 -35.4 179.8 64.4 86.9 42.0 59 -1.5 45 -1.5 40 -1.2 0 0.0 12 59
43 B2043 ALA A G G 3 TS+ 0 0 -65.7 -15.3 -178.8 48.7 104.6 48.9 56 -0.8 0 0.0 0 0.0 0 0.0 11 50
44 B2044 GLU E G G < TS+ 0 0 -112.8 21.4 179.1 125.7 83.3 85.1 41 -2.5 0 0.0 0 0.0 0 0.0 10 42
45 B2045 VAL V S g < TS- 0 0 -70.9 175.4 179.3 -47.4 78.2 97.3 42 -1.5 0 0.0 0 0.0 0 0.0 11 50
46 B2046 ASN N t > T - 0 0 -46.5 124.7 -179.9 -128.1 53.9 101.0 0 0.0 49 -2.5 0 0.0 0 0.0 6 38
47 B2047 PRO P T T 3 TS+ 0 0 -51.6 -21.1 179.6 74.4 102.9 49.6 0 0.0 0 0.0 0 0.0 0 0.0 6 33
48 B2048 ALA A T e 3 TS+ 0 0 -68.7 -19.2 178.4 89.6 76.3 47.5 0 0.0 29 -2.7 0 0.0 50 -0.6 7 31
49 B2049 LEU L E E AB < TS- 28 0 -81.8 117.5 -179.8 -150.8 72.9 136.9 46 -2.5 51 -0.5 0 0.0 0 0.0 11 41
50 B2050 LYS K E E AB + 27 0 -94.6 126.7 179.1 113.0 40.6 144.2 27 -3.2 27 -2.0 48 -0.6 0 0.0 9 37
51 B2051 PHE F S S S- 0 0 -174.4 172.4 -180.0 -63.6 76.7 163.6 49 -0.5 53 -1.6 0 0.0 0 0.0 8 37
52 B2052 ASP D t > > T - 0 0 -75.0 89.6 -179.2 -179.2 47.4 123.1 0 0.0 56 -1.2 0 0.0 55 -0.7 7 33
53 B2053 ARG R T T 4 3 TS+ 0 0 -58.8 -34.2 -179.7 63.4 76.5 35.8 51 -1.6 0 0.0 0 0.0 0 0.0 9 37
54 B2054 GLN Q T T 4 > TS+ 0 0 -60.4 -40.4 179.5 46.9 103.6 29.5 0 0.0 57 -0.8 0 0.0 0 0.0 6 27
55 B2055 GLN Q T T 4 < TS+ 0 0 -72.6 -31.5 -179.0 57.8 107.1 35.5 52 -0.7 0 0.0 0 0.0 0 0.0 6 32
56 B2056 ALA A T T < > TS+ 0 0 -80.2 1.4 -179.2 129.3 75.5 64.6 52 -1.2 59 -2.1 0 0.0 43 -0.8 12 44
57 B2057 ALA A T T < TS+ 0 0 -63.9 116.8 -179.9 5.7 81.7 115.0 54 -0.8 0 0.0 0 0.0 0 0.0 10 43
58 B2058 GLY G T e 3 TS+ 0 0 86.6 11.8 -179.3 115.3 110.9 55.7 0 0.0 84 -3.1 0 0.0 0 0.0 12 46
59 B2059 TYR Y E E AD < T - 83 0 -114.7 162.7 177.8 -175.1 40.8 137.0 56 -2.1 42 -1.5 0 0.0 0 0.0 12 47
60 B2060 ARG R E E AD - 82 0 -141.8 172.2 -179.6 -67.3 46.7 148.4 82 -2.3 82 -2.7 0 0.0 0 0.0 14 56
61 B2061 LEU L E E AD - 81 0 -71.1 132.3 179.5 -136.1 37.2 119.2 0 0.0 63 -1.8 0 0.0 0 0.0 13 49
62 B2062 ASN N e + 0 0 -86.7 68.0 -179.0 114.4 66.3 120.2 80 -2.7 0 0.0 0 0.0 0 0.0 10 41
63 B2063 ILE I S S S- 0 0 -131.7 164.7 179.8 -64.3 78.8 147.7 61 -1.8 0 0.0 0 0.0 0 0.0 8 36
64 B2064 PRO P t > T - 0 0 -52.7 137.0 179.8 -93.1 67.7 102.8 0 0.0 67 -2.1 0 0.0 0 0.0 7 24
65 B2065 ALA A T T 3 TS+ 0 0 -54.1 129.4 179.7 20.6 111.3 106.8 0 0.0 0 0.0 0 0.0 0 0.0 6 25
66 B2066 GLY G T T 3 TS+ 0 0 96.1 -15.3 179.5 108.6 101.3 75.4 0 0.0 0 0.0 0 0.0 0 0.0 7 19
67 B2067 THR T e < T - 0 0 -89.6 175.1 -178.8 -152.8 50.9 110.8 64 -2.1 38 -2.1 0 0.0 0 0.0 8 22
68 B2068 ALA A E E BC - 37 0 -146.6 163.5 178.2 -129.4 13.6 161.8 0 0.0 0 0.0 0 0.0 0 0.0 9 27
69 B2069 VAL V E E BC - 36 0 -116.0 134.4 -178.9 -148.5 24.4 161.8 36 -2.3 36 -2.8 0 0.0 0 0.0 8 38
70 B2070 ARG R E E BC - 35 0 -106.4 144.0 179.4 -165.1 8.1 147.0 0 0.0 0 0.0 0 0.0 0 0.0 8 36
71 B2071 PHE F E E BC - 34 0 -129.2 106.0 178.3 -156.0 10.0 162.2 34 -3.2 34 -2.2 0 0.0 0 0.0 12 36
72 B2072 GLU E t > T - 0 0 -74.7 159.8 180.0 -68.4 48.3 114.0 0 0.0 75 -2.5 0 0.0 0 0.0 9 25
73 B2073 PRO P T T 3 TS+ 0 0 -51.4 131.3 179.5 8.4 124.2 103.9 0 0.0 0 0.0 0 0.0 0 0.0 11 24
74 B2074 GLY G T T 3 TS+ 0 0 78.8 -5.6 -179.4 146.1 93.3 69.0 28 -2.0 0 0.0 0 0.0 0 0.0 10 25
75 B2075 GLN Q e < T - 0 0 -71.3 130.1 -179.7 -167.6 29.0 118.2 72 -2.5 28 -2.8 0 0.0 0 0.0 9 27
76 B2076 LYS K E E AA + 27 0 -117.9 134.8 179.9 149.7 19.3 160.1 0 0.0 0 0.0 0 0.0 0 0.0 9 29
77 B2077 ARG R E E AA - 26 0 -163.6 155.8 -179.7 -114.1 42.4 168.9 26 -2.9 26 -3.4 0 0.0 0 0.0 7 30
78 B2078 GLU E E E AA - 25 0 -98.2 131.8 -179.8 -172.2 32.8 144.7 0 0.0 0 0.0 0 0.0 0 0.0 8 33
79 B2079 VAL V E E AA - 24 0 -122.1 154.6 177.7 -128.3 20.2 149.0 24 -2.6 24 -2.2 0 0.0 0 0.0 9 44
80 B2080 GLU E E E AA - 23 0 -104.3 131.2 -179.3 -161.8 25.4 155.9 0 0.0 62 -2.7 0 0.0 0 0.0 10 46
81 B2081 LEU L E E AAD - 22 61 -111.2 155.4 178.8 -155.9 6.3 139.4 22 -3.3 22 -1.6 0 0.0 0 0.0 13 48
82 B2082 VAL V E E AAD - 21 60 -130.7 140.0 -178.1 -106.5 28.4 167.9 60 -2.7 60 -2.3 0 0.0 0 0.0 13 39
83 B2083 ALA A E E A D - 0 59 -69.7 145.3 177.8 -108.9 33.1 112.5 20 -2.5 0 0.0 0 0.0 0 0.0 10 41
84 B2084 PHE F e - 0 0 -65.3 155.7 179.7 -164.6 37.7 107.6 58 -3.1 0 0.0 0 0.0 0 0.0 8 41
85 B2085 ALA A t > T + 0 0 -121.7 -148.5 -179.8 59.2 48.6 102.8 0 0.0 88 -2.0 0 0.0 0 0.0 5 30
86 B2086 GLY G T T 3 TS- 0 0 61.2 -132.4 179.9 -18.9 126.2 111.3 0 0.0 0 0.0 0 0.0 0 0.0 5 21
87 B2087 HIS H T T 3 TS- 0 0 -81.5 -11.9 -177.5 -133.5 82.8 55.1 0 0.0 0 0.0 0 0.0 0 0.0 5 15
88 B2088 ARG R e < T + 0 0 54.8 50.1 178.9 148.1 54.5 15.8 85 -2.0 101 -3.3 0 0.0 0 0.0 9 27
89 B2089 ALA A E E CE - 100 0 -117.3 121.2 -178.7 -151.3 36.5 172.1 0 0.0 91 -0.6 0 0.0 0 0.0 9 27
90 B2090 VAL V E E CE + 99 0 -102.0 120.5 179.2 168.6 21.1 152.1 99 -3.0 99 -2.2 0 0.0 98 -0.5 11 30
91 B2091 PHE F + 0 0 -130.8 135.9 179.7 4.3 48.3 174.0 89 -0.6 0 0.0 0 0.0 0 0.0 8 28
92 B2092 GLY G S t > TS+ 0 0 101.6 -143.8 180.0 101.9 73.0 141.6 0 0.0 95 -2.4 0 0.0 0 0.0 7 24
93 B2093 PHE F T T 3 TS- 0 0 58.3 -125.4 179.2 -17.9 112.1 112.1 0 0.0 0 0.0 0 0.0 0 0.0 9 29
94 B2094 ARG R T T 3 TS- 0 0 -91.6 6.8 179.1 -111.8 94.1 67.1 0 0.0 0 0.0 0 0.0 0 0.0 6 23
95 B2095 GLY G S t < TS+ 0 0 73.6 23.4 -178.7 128.5 79.2 46.4 92 -2.4 0 0.0 0 0.0 0 0.0 7 22
96 B2096 GLU E S S S+ 0 0 -82.6 -26.0 179.6 20.8 79.4 43.1 0 0.0 0 0.0 0 0.0 0 0.0 6 26
97 B2097 VAL V + 0 0 -104.0 -71.5 179.0 170.9 64.7 36.5 0 0.0 0 0.0 0 0.0 0 0.0 9 27
98 B2098 MET M + 0 0 59.1 44.9 -179.7 38.0 66.6 26.7 90 -0.5 0 0.0 0 0.0 0 0.0 9 20
99 B2099 GLY G E E CE S- 90 0 170.4 -172.3 179.9 -23.4 103.8 166.7 90 -2.2 90 -3.0 0 0.0 0 0.0 7 21
100 B2100 PRO P E E CE 89 0 -63.6 147.8 -179.6 999.9 999.9 107.3 0 0.0 0 0.0 0 0.0 0 0.0 8 21
101 B2101 LEU L e 0 0 108.4 999.9 999.9 999.9 999.9 156.2 88 -3.3 0 0.0 0 0.0 0 0.0 8 30
1ejrB.pdb
1EJR HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand TT SS STT EEEEEEEE SSS EEEETTS GGGS TTEES TTTTTTEEE S TT EEEE TT EEEEEEEE TT EE STTSS EE Kabs/Sand
chirality --+-----+------++---------++-+------++--+++--++-+--++++++---+--++------++-+--------+--+-+++--++++- chirality
bends SS SS S S SSS SSS SSSS SSS S SSSSSS S SS SS SS SSSSS S bends
turns TTTT TTTT TTTTTTTTTTTTT TTTTTTTT TTTT TTTT TTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >33<>>3<<>33< >3><><3< >33< >33< >33< >33< 3-turns
bridge-2 BB DDD bridge-2
bridge-1 AAAAAAA CCCC BB DDD CCCC AAAAAAA EE EE bridge-1
sheets AAAAAAAA BBBB AA AAA BBBB AAAAAAAA CC CC sheets
4-turns >444< 4-turns
summary tTTt SS tTTteEEEEEEEEeSSS EEEEeTtgGGGgtTeEEStTTTTTeEEEeStTTeEEEEtTTeEEEEEEEEetTTeEE tTTtS EE summary
sequence MIPGEYHVKPGQIALNTGRATCRVVVENHGDRPIQVGSHYHFAEVNPALKFDRQQAAGYRLNIPAGTAVRFEPGQKREVELVAFAGHRAVFGFRGEVMGP sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand Kabs/Sand
chirality chirality
bends bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns 4-turns
summary e summary
sequence L sequence