Secondary structure calculation program - copyright by David Keith Smith, 1989
1lybA.pdb
1LYB LYSOSOMAL ASPARTIC PROTEASE CATHEPSIN D (E.C.3.4.23.5) COMPLEX WITH PEPSTATIN HUMAN (HOMO SAPIENS) LIVER
Sequence length - 97
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 GLY G 0 0 999.9 170.9 -33.6 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 8
2 A 2 PRO P - 0 0 -61.7 137.0 -176.2 -176.2 999.9 33.8 0 0.0 0 0.0 0 0.0 0 0.0 3 7
3 A 3 ILE I - 0 0 -103.4 111.8 175.2 -146.3 14.7 159.7 0 0.0 0 0.0 0 0.0 0 0.0 5 16
4 A 4 PRO P - 0 0 -78.4 130.7 178.9 -168.2 11.6 137.0 0 0.0 6 -0.6 0 0.0 0 0.0 5 17
5 A 5 GLU E - 0 0 -122.7 114.3 -176.4 -144.5 13.7 164.6 0 0.0 0 0.0 0 0.0 0 0.0 8 27
6 A 6 VAL V - 0 0 -81.4 127.4 -177.3 -149.6 14.9 132.1 4 -0.6 0 0.0 0 0.0 0 0.0 5 25
7 A 7 LEU L - 0 0 -101.2 146.8 172.1 -136.5 7.7 134.6 0 0.0 0 0.0 0 0.0 0 0.0 8 25
8 A 8 LYS K E E AA - 16 0 -93.8 131.6 178.8 -145.4 22.6 150.9 16 -3.2 16 -1.9 0 0.0 0 0.0 7 22
9 A 9 ASN N E E AA - 15 0 -96.8 133.4 173.0 -167.0 11.7 143.8 0 0.0 11 -0.5 0 0.0 0 0.0 9 18
10 A 10 TYR Y E E >AA > TS- 14 0 -123.7 113.7 174.0 -39.1 71.7 165.9 14 -1.9 14 -2.4 0 0.0 13 -1.8 7 14
11 A 11 MET M T T 4 3 TS- 0 0 50.1 28.3 -175.1 -78.9 98.9 42.8 9 -0.5 0 0.0 0 0.0 0 0.0 5 9
12 A 12 ASP D T T 4 3 TS+ 0 0 58.0 2.2 176.9 87.6 128.1 61.5 0 0.0 0 0.0 0 0.0 0 0.0 6 11
13 A 13 ALA A T T 4 < TS+ 0 0 -98.3 -23.1 -175.9 40.5 87.2 47.6 10 -1.8 0 0.0 0 0.0 0 0.0 6 15
14 A 14 GLN Q E E T + 26 92 -124.6 127.4 175.2 24.1 57.9 177.6 26 -2.1 26 -1.4 0 0.0 0 0.0 13 43
22 A 22 GLY G T e 5TS- 0 0 109.0 158.9 172.7 -65.3 87.8 96.0 91 -1.8 0 0.0 0 0.0 0 0.0 15 39
23 A 23 THR T T T 5TS+ 0 0 -121.3 116.5 -3.0 31.1 131.7 175.3 0 0.0 65 -2.6 0 0.0 0 0.0 10 29
24 A 24 PRO P T T 5TS- 0 0 -75.5 160.1 -179.0 -104.4 122.3 44.9 0 0.0 0 0.0 0 0.0 0 0.0 7 26
25 A 25 PRO P T T 5T - 0 0 -51.3 135.0 167.7 -160.0 24.4 101.6 0 0.0 0 0.0 0 0.0 0 0.0 12 32
26 A 26 GLN Q E E AB T - 0 0 -96.2 110.4 177.2 -170.0 29.1 139.5 31 -1.4 36 -1.1 0 0.0 0 0.0 6 27
34 A 34 THR T T T 3 TS+ 0 0 -80.3 13.3 179.9 73.6 80.9 65.2 32 -0.7 0 0.0 0 0.0 0 0.0 5 14
35 A 35 GLY G T T 3 TS+ 0 0 -106.1 7.9 179.3 21.0 105.1 70.6 0 0.0 0 0.0 0 0.0 0 0.0 4 16
36 A 36 SER S t < T - 0 0 -156.3 -179.0 -176.4 -138.7 65.0 155.9 33 -1.1 0 0.0 0 0.0 0 0.0 5 20
37 A 37 SER S + 0 0 -137.8 11.4 -178.8 98.7 62.6 70.4 0 0.0 0 0.0 0 0.0 0 0.0 6 18
38 A 38 ASN N - 0 0 -107.5 143.0 177.1 -148.6 53.7 141.0 0 0.0 0 0.0 0 0.0 0 0.0 4 29
39 A 39 LEU L + 0 0 -99.6 142.4 176.3 160.8 29.3 148.8 0 0.0 0 0.0 0 0.0 0 0.0 4 43
40 A 40 TRP W - 0 0 -159.0 159.8 177.6 -174.4 20.2 172.8 0 0.0 0 0.0 0 0.0 0 0.0 4 55
41 A 41 VAL V - 0 0 -144.9 163.9 175.8 -82.1 43.4 157.0 0 0.0 0 0.0 0 0.0 0 0.0 8 52
42 A 42 PRO P - 0 0 -68.3 139.9 177.3 -130.5 45.3 121.1 0 0.0 59 -2.7 0 0.0 0 0.0 10 43
43 A 43 SER S B B a > T - 59 0 -91.0 142.0 170.4 -131.1 10.1 140.3 0 0.0 46 -1.8 0 0.0 0 0.0 9 47
44 A 44 ILE I T T 3 TS+ 0 0 -57.1 -14.0 179.7 59.4 112.5 51.6 59 -2.6 0 0.0 0 0.0 0 0.0 8 34
45 A 45 HIS H T T 3 TS+ 0 0 -104.1 28.6 179.3 143.0 76.7 94.1 0 0.0 0 0.0 0 0.0 0 0.0 4 32
46 A 46 CYS C t < T - 0 0 -74.1 143.6 -176.1 -99.8 58.4 121.4 43 -1.8 0 0.0 0 0.0 0 0.0 8 31
47 A 47 LYS K t > T - 0 0 -55.9 157.8 174.9 -111.1 27.6 95.1 0 0.0 50 -1.8 0 0.0 0 0.0 5 21
48 A 48 LEU L T T 3 TS+ 0 0 -60.0 -41.0 174.1 65.4 117.0 20.6 0 0.0 0 0.0 0 0.0 0 0.0 5 18
49 A 49 LEU L T T 3 TS+ 0 0 -52.2 -10.6 -173.1 93.2 78.1 53.4 0 0.0 51 -1.5 0 0.0 0 0.0 4 17
50 A 50 ASP D h > X T + 0 0 -93.5 65.8 179.9 170.8 48.5 108.2 47 -1.8 53 -1.9 0 0.0 54 -0.9 8 22
51 A 51 ILE I H H > > TS+ 0 0 -37.5 -46.2 177.8 66.7 70.5 36.2 49 -1.5 55 -0.8 0 0.0 54 -0.7 7 21
52 A 52 ALA A H H 4 > TS+ 0 0 -51.1 -45.5 -175.6 48.1 97.7 30.4 0 0.0 55 -1.2 0 0.0 0 0.0 6 25
53 A 53 CYS C H H 4 X TS+ 0 0 -74.7 -19.9 -178.8 72.1 96.5 31.2 50 -1.9 56 -2.3 0 0.0 0 0.0 12 27
54 A 54 TRP W H H < < TS+ 0 0 -62.4 -25.6 179.3 34.3 109.4 35.2 50 -0.9 0 0.0 51 -0.7 0 0.0 6 19
55 A 55 ILE I T h < < TS+ 0 0 -111.8 22.9 -178.5 67.6 114.7 82.0 52 -1.2 0 0.0 51 -0.8 0 0.0 6 20
56 A 56 HIS H S t < TS- 0 0 -132.2 173.6 -178.5 -80.7 93.3 144.6 53 -2.3 0 0.0 0 0.0 0 0.0 7 26
57 A 57 HIS H - 0 0 -78.9 136.8 -177.9 -151.1 45.6 129.6 0 0.0 0 0.0 0 0.0 0 0.0 8 32
58 A 58 LYS K - 0 0 -114.3 137.5 179.0 -129.6 7.9 154.3 0 0.0 0 0.0 0 0.0 0 0.0 9 38
59 A 59 TYR Y B B a - 43 0 -82.5 136.7 177.6 -164.6 17.4 130.5 42 -2.7 44 -2.6 0 0.0 61 -0.5 10 48
60 A 60 ASN N g > T - 0 0 -126.6 114.9 -177.9 -163.5 8.5 163.9 0 0.0 63 -1.3 0 0.0 0 0.0 8 39
61 A 61 SER S G G > TS+ 0 0 -64.4 -34.3 -175.1 72.2 83.0 30.2 59 -0.5 64 -2.6 0 0.0 0 0.0 7 37
62 A 62 ASP D G G 3 TS+ 0 0 -65.1 -7.7 174.3 56.8 93.8 56.4 0 0.0 0 0.0 0 0.0 0 0.0 5 24
63 A 63 LYS K G G < TS+ 0 0 -102.4 14.8 -176.3 84.4 93.0 78.5 60 -1.3 0 0.0 0 0.0 0 0.0 8 27
64 A 64 SER S g X T - 0 0 -122.0 133.2 -179.3 -166.9 54.9 162.7 61 -2.6 67 -0.6 0 0.0 0 0.0 11 27
65 A 65 SER S T T 3 TS+ 0 0 -84.9 -19.5 -175.9 54.1 90.5 42.7 23 -2.6 0 0.0 0 0.0 0 0.0 8 22
66 A 66 THR T T T 3 TS+ 0 0 -99.9 18.9 -177.5 125.5 77.5 84.0 0 0.0 0 0.0 0 0.0 0 0.0 8 24
67 A 67 TYR Y t < T - 0 0 -82.1 140.3 176.0 -171.4 36.3 129.6 64 -0.6 0 0.0 0 0.0 0 0.0 11 28
68 A 68 VAL V E E BD - 89 0 -124.1 125.6 -178.3 -131.5 23.5 174.6 89 -2.0 89 -1.0 0 0.0 0 0.0 7 23
69 A 69 LYS K E E BD + 88 0 -77.4 161.1 -179.0 164.3 33.8 114.4 0 0.0 0 0.0 0 0.0 0 0.0 7 26
70 A 70 ASN N E E B* - 0 0 -141.6 -53.6 173.9 -169.5 15.3 66.6 87 -0.7 0 0.0 0 0.0 0 0.0 8 18
71 A 71 GLY G E E B* + 0 0 79.4 -12.2 179.2 143.8 29.5 70.9 87 -2.5 0 0.0 0 0.0 0 0.0 7 20
72 A 72 THR T E E B* - 0 0 -65.5 143.2 179.9 -111.3 54.4 112.1 0 0.0 87 -2.9 0 0.0 0 0.0 6 15
73 A 73 SER S E E BD - 86 0 -68.2 150.0 171.0 -172.6 34.5 111.5 0 0.0 0 0.0 0 0.0 0 0.0 8 22
74 A 74 PHE F E E BD - 85 0 -142.0 151.8 -175.7 -176.6 7.0 169.0 85 -2.2 85 -2.2 0 0.0 0 0.0 8 26
75 A 75 ASP D E E BD - 84 0 -146.1 126.3 -178.6 -174.5 5.6 172.9 0 0.0 0 0.0 0 0.0 0 0.0 8 26
76 A 76 ILE I E E BD - 83 0 -130.0 141.7 173.9 -160.7 10.6 168.2 83 -1.6 83 -1.9 0 0.0 0 0.0 7 24
77 A 77 HIS H E E BD - 82 0 -119.4 129.1 177.6 -169.8 12.9 173.1 0 0.0 0 0.0 0 0.0 0 0.0 8 18
78 A 78 TYR Y e - 0 0 -104.8 166.6 175.9 -105.0 42.2 134.5 81 -3.3 0 0.0 0 0.0 0 0.0 6 19
79 A 79 GLY G S S S+ 0 0 -60.4 -29.1 173.3 37.8 127.0 37.5 0 0.0 0 0.0 0 0.0 0 0.0 4 13
80 A 80 SER S S S S- 0 0 -89.6 -33.2 -172.8 -11.5 124.6 39.4 0 0.0 0 0.0 0 0.0 0 0.0 5 14
81 A 81 GLY G e - 0 0 -165.0 175.3 -176.5 -116.2 50.8 164.5 0 0.0 78 -3.3 0 0.0 0 0.0 6 17
82 A 82 SER S E E BD + 77 0 -123.5 146.3 172.3 165.0 28.3 156.6 0 0.0 0 0.0 0 0.0 0 0.0 8 23
83 A 83 LEU L E E BD - 76 0 -149.6 171.0 179.2 -173.5 9.5 162.6 76 -1.9 76 -1.6 0 0.0 0 0.0 7 30
84 A 84 SER S E E BD + 75 0 -156.8 158.9 173.7 123.1 21.9 164.9 0 0.0 0 0.0 0 0.0 0 0.0 8 31
85 A 85 GLY G E E BD - 74 0 174.5 -150.8 179.9 -68.2 54.4 164.2 74 -2.2 74 -2.2 0 0.0 0 0.0 7 35
86 A 86 TYR Y E E BD - 73 0 -128.7 154.5 -178.0 -111.9 43.0 154.0 0 0.0 0 0.0 0 0.0 0 0.0 9 32
87 A 87 LEU L E E B* + 0 0 -86.8 155.1 179.9 173.9 34.0 122.7 72 -2.9 71 -2.5 0 0.0 70 -0.7 10 32
88 A 88 SER S E E BD - 69 0 -141.2 -175.7 179.1 -123.9 22.1 134.4 0 0.0 0 0.0 0 0.0 0 0.0 9 38
89 A 89 GLN Q E E BD + 68 0 -144.2 138.4 -178.4 125.2 39.6 173.5 68 -1.0 68 -2.0 0 0.0 0 0.0 8 35
90 A 90 ASP D - 0 0 -173.3 173.1 175.7 -73.2 56.9 165.0 0 0.0 0 0.0 0 0.0 0 0.0 9 37
91 A 91 THR T e - 0 0 -77.7 144.4 175.4 -155.8 37.4 125.1 0 0.0 22 -1.8 0 0.0 0 0.0 10 35
92 A 92 VAL V E E AC - 21 0 -125.3 127.5 177.8 -161.8 5.5 175.4 0 0.0 0 0.0 0 0.0 0 0.0 9 38
93 A 93 SER S E E AC - 20 0 -107.0 136.3 178.2 -135.9 13.5 157.8 20 -2.0 20 -2.1 0 0.0 0 0.0 10 33
94 A 94 VAL V S S S+ 0 0 -133.6 119.9 -6.9 21.1 92.4 170.4 0 0.0 0 0.0 0 0.0 0 0.0 10 32
95 A 95 PRO P S S S- 0 0 -65.6 -165.0 175.9 -87.8 118.1 49.4 0 0.0 97 -2.0 0 0.0 0 0.0 9 31
96 A 96 CYS C 0 0 -76.0 84.9 -179.2 999.9 999.9 129.4 0 0.0 0 0.0 0 0.0 0 0.0 10 29
97 A 97 GLN Q 0 0 -76.7 999.9 999.9 999.9 999.9 22.3 95 -2.0 0 0.0 0 0.0 0 0.0 6 24
1lybA.pdb
1LYB LYSOSOMAL ASPARTIC PROTEASE CATHEPSIN D (E.C.3.4.23.5) COMPLEX WITH PEPSTATIN HUMAN (HOMO SAPIENS) LIVER
author author
Kabs/Sand EEETTTEEEEEEEETTTTEEEEE TT BTT TT HHHHTS B GGG TT EEEEEEEEEE SS EEEEEEEE EESS Kabs/Sand
chirality ----------++++--+--+-+---+-+----++-+-+----++--++++++++-----+++-++--+-+-------+--+-+--+-+----+- chirality
bends SSSS SSS SS SS SS SSSSSS SSS SS SS SS bends
turns TTTTT TTTTTT TTTT TTTTTTTTTTTTTT TTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33<>33X>>X<<< >>3444< >>44<< 4-turns
summary EEETTTEEEEEEEEeTTTEEEEE tTTt BTTttTThHHHHht BgGGGgTTtEEEEEEEEEEeSSeEEEEEEEE eEESS summary
sequence GPIPEVLKNYMDAQYYGEIGIGTPPQCFTVVFDTGSSNLWVPSIHCKLLDIACWIHHKYNSDKSSTYVKNGTSFDIHYGSGSLSGYLSQDTVSVPCQ sequence
10 20 30 40 50 60 70 80 90