Secondary structure calculation program - copyright by David Keith Smith, 1989
1fmb-.pdb
1FMB HYDROLASE (ACID PROTEINASE) MOL_ID: 1; MOL_ID: 1;
Sequence length - 104
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 VAL V 0 0 999.9 159.8 -176.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 18
2 2 THR T - 0 0 -116.3 132.1 177.4 -156.3 999.9 160.4 0 0.0 4 -0.6 0 0.0 0 0.0 3 21
3 3 TYR Y - 0 0 -111.2 120.9 -177.4 -168.9 2.6 163.5 0 0.0 0 0.0 0 0.0 0 0.0 6 22
4 4 ASN N - 0 0 -90.3 1.1 174.9 -119.7 40.7 73.7 2 -0.6 0 0.0 0 0.0 0 0.0 5 19
5 5 LEU L S S S+ 0 0 68.0 15.0 169.6 123.4 78.9 63.1 0 0.0 0 0.0 0 0.0 0 0.0 6 19
6 6 GLU E S S S+ 0 0 -67.2 -29.9 177.5 25.0 87.3 34.5 0 0.0 0 0.0 0 0.0 0 0.0 5 10
7 7 LYS K S S S- 0 0 -127.4 165.7 -179.5 -78.7 110.9 143.3 0 0.0 0 0.0 0 0.0 0 0.0 5 14
8 8 ARG R - 0 0 -64.7 142.3 -178.3 -113.2 53.9 124.9 0 0.0 10 -1.2 0 0.0 0 0.0 6 23
9 9 PRO P e + 0 0 -81.6 99.1 179.6 163.0 53.7 123.9 0 0.0 24 -2.8 0 0.0 0 0.0 9 31
10 10 THR T E E AA + 23 0 -117.4 152.7 177.3 173.8 12.6 152.9 8 -1.2 0 0.0 0 0.0 0 0.0 8 31
11 11 THR T E E AA - 22 0 -151.2 162.1 176.8 -109.2 33.4 161.5 22 -1.8 22 -2.8 0 0.0 13 -0.5 8 34
12 12 ILE I E E AA + 21 0 -94.7 129.9 177.2 172.8 39.2 146.9 0 0.0 0 0.0 0 0.0 0 0.0 8 34
13 13 VAL V E E AA - 20 0 -127.5 156.7 175.2 -120.6 33.1 158.5 20 -2.4 20 -2.6 11 -0.5 15 -0.6 11 44
14 14 LEU L E E AAB - 19 70 -99.0 123.4 175.4 -175.2 28.4 152.8 70 -2.1 70 -2.1 0 0.0 16 -0.5 11 40
15 15 ILE I E E AAB> TS- 18 69 -113.7 124.0 -178.9 -17.6 77.7 171.3 18 -2.6 18 -1.4 13 -0.6 0 0.0 12 50
16 16 ASN N T e 3 TS- 0 0 45.6 51.6 178.8 -53.3 130.9 18.0 68 -2.6 43 -0.6 14 -0.5 42 -0.6 11 37
17 17 ASP D T T 3 TS+ 0 0 62.4 20.6 -176.6 115.2 114.4 46.3 0 0.0 0 0.0 0 0.0 0 0.0 10 29
18 18 THR T E E AA < T - 15 0 -124.7 122.3 179.1 -127.1 66.2 170.9 15 -1.4 15 -2.6 0 0.0 0 0.0 8 30
19 19 PRO P E E AA + 14 0 -68.7 123.3 179.8 175.0 37.1 121.0 0 0.0 0 0.0 0 0.0 0 0.0 8 32
20 20 LEU L E E AA - 13 0 -133.5 145.8 177.8 -127.0 32.6 179.0 13 -2.6 13 -2.4 0 0.0 0 0.0 9 39
21 21 ASN N E E AA - 12 0 -89.4 125.8 -175.6 -174.7 38.7 139.1 0 0.0 0 0.0 0 0.0 0 0.0 9 36
22 22 VAL V E E AA - 11 0 -126.3 153.5 -178.7 -121.7 26.5 157.2 11 -2.8 11 -1.8 0 0.0 0 0.0 12 47
23 23 LEU L E E AAc - 10 89 -94.0 133.9 177.7 -138.1 21.5 143.0 88 -2.5 90 -2.7 0 0.0 25 -0.8 12 43
24 24 LEU L E E A c - 0 90 -93.5 108.6 -169.8 -173.4 31.5 145.9 9 -2.8 26 -0.6 0 0.0 0 0.0 11 45
25 25 ASP D e > T - 0 0 -121.2 102.9 179.4 -179.5 30.9 148.1 90 -2.7 28 -1.5 23 -0.8 0 0.0 10 42
26 26 THR T T T 3 TS+ 0 0 -69.4 -17.5 177.4 61.3 87.7 49.5 24 -0.6 0 0.0 0 0.0 0 0.0 8 34
27 27 GLY G T T 3 TS+ 0 0 -88.2 8.2 -179.5 86.4 87.3 73.9 0 0.0 0 0.0 0 0.0 0 0.0 6 28
28 28 ALA A t < T - 0 0 -111.1 121.5 179.4 -160.2 61.3 159.0 25 -1.5 92 -2.7 0 0.0 0 0.0 10 36
29 29 ASP D S S S+ 0 0 -68.0 -24.9 -175.9 19.1 79.3 35.7 0 0.0 93 -0.6 0 0.0 0 0.0 8 29
30 30 THR T S S S- 0 0 -144.3 163.4 -174.6 -100.9 86.1 147.8 0 0.0 0 0.0 0 0.0 0 0.0 11 44
31 31 SER S e - 0 0 -92.7 144.5 -177.1 -166.8 31.5 139.1 0 0.0 81 -2.0 0 0.0 0 0.0 14 58
32 32 VAL V E E AdA - 81 89 -137.8 129.6 176.6 -153.0 11.2 169.3 89 -1.6 89 -2.5 0 0.0 0 0.0 12 60
33 33 LEU L E E Ad - 82 0 -96.3 139.5 175.4 -120.0 28.4 145.8 81 -3.4 83 -2.4 0 0.0 0 0.0 13 60
34 34 THR T E E >Ad T - 83 0 -72.3 151.4 178.2 -119.1 22.8 111.0 0 0.0 38 -2.1 0 0.0 0 0.0 13 42
35 35 THR T H H > TS+ 0 0 -59.9 -34.5 -179.7 58.0 114.8 28.1 83 -1.3 39 -2.3 0 0.0 0 0.0 10 41
36 36 ALA A H H > TS+ 0 0 -64.1 -41.2 177.2 46.2 109.0 27.1 0 0.0 40 -0.6 0 0.0 0 0.0 7 30
37 37 HIS H H H > > TS+ 0 0 -68.6 -39.7 179.9 53.7 109.2 26.3 0 0.0 40 -1.0 0 0.0 41 -0.6 10 44
38 38 TYR Y H H < > TS+ 0 0 -60.0 -41.3 179.3 52.4 107.8 22.6 34 -2.1 41 -1.2 0 0.0 0 0.0 10 46
39 39 ASN N H H < 3 TS+ 0 0 -69.7 -18.3 179.7 49.3 109.4 46.2 35 -2.3 0 0.0 0 0.0 0 0.0 6 34
40 40 ARG R H H < < TS+ 0 0 -99.0 -6.6 -179.2 119.6 80.7 61.4 37 -1.0 0 0.0 36 -0.6 0 0.0 6 27
41 41 LEU L h < < T - 0 0 -61.5 144.2 179.4 -134.6 65.8 110.0 38 -1.2 0 0.0 37 -0.6 0 0.0 11 34
42 42 LYS K S S S+ 0 0 -67.7 -34.0 178.7 19.7 93.5 26.4 16 -0.6 0 0.0 0 0.0 0 0.0 7 24
43 43 TYR Y S S S- 0 0 -135.3 146.1 178.0 -170.2 71.4 167.7 16 -0.6 0 0.0 0 0.0 0 0.0 6 27
44 44 ARG R - 0 0 -134.9 143.3 177.1 -153.2 7.9 166.8 0 0.0 0 0.0 0 0.0 0 0.0 10 33
45 45 GLY G - 0 0 -97.9 -169.4 -178.9 -55.1 48.7 107.7 66 -0.6 0 0.0 0 0.0 0 0.0 7 31
46 46 ARG R - 0 0 -65.3 167.2 -179.7 -121.9 48.7 87.0 0 0.0 0 0.0 0 0.0 0 0.0 6 25
47 47 LYS K - 0 0 -114.1 124.0 178.9 -162.5 22.3 164.2 0 0.0 0 0.0 0 0.0 0 0.0 8 29
48 48 TYR Y E E AE - 64 0 -109.4 130.7 -177.0 -111.4 28.7 161.7 64 -3.0 64 -3.4 0 0.0 0 0.0 7 25
49 49 GLN Q E E AE - 63 0 -62.0 143.6 -178.8 -167.0 40.7 111.1 0 0.0 0 0.0 0 0.0 0 0.0 7 22
50 50 GLY G e - 0 0 -125.0 -176.7 -178.1 -119.7 28.4 127.9 62 -1.7 0 0.0 0 0.0 0 0.0 9 27
51 51 THR T - 0 0 -122.4 36.8 172.9 -109.9 57.8 96.7 0 0.0 0 0.0 0 0.0 0 0.0 7 23
52 52 GLY G - 0 0 67.4 177.4 176.4 -98.0 18.7 75.9 0 0.0 0 0.0 0 0.0 0 0.0 9 32
53 53 ILE I E E BF - 60 0 -127.2 157.7 179.5 -141.4 25.0 160.0 60 -2.0 60 -2.3 0 0.0 0 0.0 8 34
54 54 GLY G E E BF + 59 0 -119.3 143.5 177.9 144.9 32.0 157.8 0 0.0 0 0.0 0 0.0 0 0.0 8 26
55 55 GLY G E E BF > T - 58 0 -153.0 -164.1 -177.8 -41.6 61.3 139.2 58 -2.2 58 -1.9 0 0.0 0 0.0 6 26
56 56 A VAL V T T 3 TS+ 0 0 -39.1 -62.1 -178.3 29.9 130.4 31.6 0 0.0 0 0.0 0 0.0 0 0.0 4 13
57 57 A GLY G T T 3 TS- 0 0 -92.9 21.9 -179.7 -78.4 121.7 81.9 0 0.0 0 0.0 0 0.0 0 0.0 5 12
58 58 A GLY G E E BF < T - 55 0 125.8 -164.9 -178.2 -32.2 67.7 149.6 55 -1.9 55 -2.2 0 0.0 0 0.0 6 14
59 59 ASN N E E BF - 54 0 -104.0 147.8 -179.8 -164.3 44.6 143.1 0 0.0 0 0.0 0 0.0 0 0.0 8 20
60 60 VAL V E E BF - 53 0 -134.3 140.3 -178.3 -110.4 25.3 168.2 53 -2.3 53 -2.0 0 0.0 0 0.0 9 27
61 61 GLU E - 0 0 -68.4 147.8 178.3 -173.7 38.0 109.1 0 0.0 0 0.0 0 0.0 0 0.0 9 27
62 62 THR T e - 0 0 -136.5 165.1 168.6 -157.3 20.4 159.4 0 0.0 50 -1.7 0 0.0 0 0.0 12 37
63 63 PHE F E E AEG - 49 82 -131.1 157.9 178.3 -132.3 23.1 152.6 82 -1.2 82 -2.7 0 0.0 0 0.0 13 37
64 64 SER S E E AEG - 48 81 -108.5 158.2 -178.9 -176.6 22.5 146.4 48 -3.4 48 -3.0 0 0.0 0 0.0 12 37
65 65 THR T E E A G - 0 80 -152.9 143.5 -177.9 -107.4 29.4 175.8 80 -2.2 80 -2.3 0 0.0 0 0.0 13 42
66 66 PRO P E E A G + 0 79 -77.1 135.9 -178.4 174.5 43.4 117.6 0 0.0 45 -0.6 0 0.0 0 0.0 12 39
67 67 VAL V E E A G - 0 78 -141.0 157.6 172.5 -142.2 30.3 163.0 78 -3.1 78 -2.3 0 0.0 0 0.0 12 49
68 68 THR T E E A G - 0 77 -116.8 123.5 179.6 -163.5 23.2 172.8 0 0.0 16 -2.6 0 0.0 0 0.0 11 40
69 69 ILE I E E ABG - 15 76 -113.1 133.7 178.3 -165.8 3.7 161.1 76 -3.5 76 -3.3 0 0.0 0 0.0 14 50
70 70 LYS K E E ABG + 14 75 -123.3 127.2 -179.7 127.2 28.9 164.3 14 -2.1 14 -2.1 0 0.0 0 0.0 11 33
71 71 LYS K E E A G> T + 0 74 -169.0 150.7 177.6 19.0 65.9 154.6 74 -1.3 74 -2.9 0 0.0 0 0.0 9 35
72 72 LYS K T T 3 TS- 0 0 50.3 39.1 -177.8 -64.7 129.5 25.2 0 0.0 0 0.0 0 0.0 0 0.0 5 24
73 73 GLY G T T 3 TS+ 0 0 58.3 15.3 178.6 127.6 109.5 47.0 0 0.0 0 0.0 0 0.0 0 0.0 5 18
74 74 ARG R E E A G< T - 0 71 -100.0 160.0 -179.7 -150.4 50.9 130.0 71 -2.9 71 -1.3 0 0.0 0 0.0 8 24
75 75 HIS H E E A G - 0 70 -128.2 100.1 -177.1 -174.3 17.9 155.6 0 0.0 0 0.0 0 0.0 0 0.0 8 25
76 76 ILE I E E A G - 0 69 -106.1 131.6 -178.2 -167.1 9.4 154.1 69 -3.3 69 -3.5 0 0.0 78 -0.6 8 32
77 77 LYS K E E A G + 0 68 -112.9 116.3 -179.1 121.5 36.8 163.8 0 0.0 0 0.0 0 0.0 0 0.0 8 32
78 78 THR T E E A G - 0 67 -155.3 -169.8 177.6 -88.5 59.5 146.4 67 -2.3 67 -3.1 76 -0.6 0 0.0 8 38
79 79 ARG R E E A G - 0 66 -112.1 145.1 178.2 -166.3 33.2 156.3 0 0.0 0 0.0 0 0.0 0 0.0 8 43
80 80 MET M E E A G - 0 65 -127.1 146.4 175.8 -120.4 21.6 165.0 65 -2.3 65 -2.2 0 0.0 0 0.0 12 57
81 81 LEU L E E AdG - 32 64 -80.4 157.9 177.4 -146.2 21.9 116.9 31 -2.0 33 -3.4 0 0.0 0 0.0 13 53
82 82 VAL V E E AdG + 33 63 -123.3 129.4 -179.1 153.7 29.5 173.1 63 -2.7 63 -1.2 0 0.0 0 0.0 13 49
83 83 ALA A E E Ad - 34 0 -154.0 156.6 -179.4 -99.3 55.0 174.9 33 -2.4 85 -2.2 0 0.0 35 -1.3 12 40
84 84 ASP D S S S+ 0 0 -80.0 76.1 179.3 136.1 71.7 118.8 0 0.0 0 0.0 0 0.0 0 0.0 8 33
85 85 ILE I - 0 0 -113.8 164.3 -173.9 -111.2 64.9 137.2 83 -2.2 0 0.0 0 0.0 0 0.0 7 37
86 86 PRO P S S S+ 0 0 -74.9 -18.5 -176.7 21.1 91.9 50.6 0 0.0 0 0.0 0 0.0 0 0.0 5 30
87 87 VAL V S S S- 0 0 -149.0 158.3 -179.5 -107.2 78.3 169.1 0 0.0 0 0.0 0 0.0 0 0.0 8 36
88 88 THR T e - 0 0 -91.8 134.8 -175.4 -157.7 40.3 139.0 0 0.0 23 -2.5 0 0.0 0 0.0 13 55
89 89 ILE I E E AcA - 23 32 -119.5 129.9 172.2 -157.1 21.1 160.3 32 -2.5 32 -1.6 0 0.0 91 -0.7 12 54
90 90 LEU L E E Ac - 24 0 -98.4 113.3 179.5 -175.0 31.6 156.7 23 -2.7 25 -2.7 0 0.0 0 0.0 15 55
91 91 GLY G h > > T - 0 0 -96.9 -163.4 -173.6 -67.7 43.3 108.2 89 -0.7 95 -2.7 0 0.0 94 -0.6 15 45
92 92 ARG R H H > 3 TS+ 0 0 -61.9 -34.1 179.6 63.0 123.9 43.6 28 -2.7 96 -2.1 0 0.0 0 0.0 13 31
93 93 ASP D H H > 3 TS+ 0 0 -60.3 -46.7 180.0 30.1 116.3 15.3 29 -0.6 97 -1.2 0 0.0 0 0.0 10 34
94 94 ILE I H H > < TS+ 0 0 -82.6 -33.7 175.8 58.7 116.0 33.2 91 -0.6 98 -2.2 0 0.0 0 0.0 10 46
95 95 LEU L H H < >TS+ 0 0 -58.7 -40.0 179.1 50.7 105.9 26.3 91 -2.7 100 -2.5 0 0.0 0 0.0 12 45
96 96 GLN Q H H < >5TS+ 0 0 -62.9 -44.2 178.0 52.1 108.9 22.2 92 -2.1 99 -1.2 0 0.0 0 0.0 9 30
97 97 ASP D H H < 35TS+ 0 0 -59.3 -43.5 -179.6 48.2 110.0 25.4 93 -1.2 0 0.0 0 0.0 0 0.0 8 33
98 98 LEU L T h < 35TS- 0 0 -76.8 -7.7 -179.4 -113.8 115.4 58.5 94 -2.2 0 0.0 0 0.0 0 0.0 9 38
99 99 GLY G T T <5T + 0 0 84.8 15.2 -178.7 161.8 57.6 47.6 96 -1.2 0 0.0 0 0.0 0 0.0 6 26
100 100 ALA A t 5555< 5-turns
3-turns >33< >33< >>3<< >33< >33< >33< >33< 3-turns
bridge-2 BB cc A GGGGGGGGG GGGGGGGGG A bridge-2
bridge-1 AAAAAA AAAAAA ddd EE FFF FFF EE BB ddd cc bridge-1
sheets AAAAAA AAAAAAA AAA AA BBB BBB AAAAAAAAA AAAAAAAAAA AA sheets
4-turns >>>><<<< >>>><<<< 4-turns
summary SSS eEEEEEEeTEEEEEEEeTTtSSeEEEHHHHHHhSS EEe EEETTEEE eEEEEEEEEETTEEEEEEEEEES SSeEEhHHHHHHhTt summary
sequence VTYNLEKRPTTIVLINDTPLNVLLDTGADTSVLTTAHYNRLKYRGRKYQGTGIGGVGGNVETFSTPVTIKKKGRHIKTRMLVADIPVTILGRDILQDLGA 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 summary
sequence KLVL sequence