Secondary structure calculation program - copyright by David Keith Smith, 1989
1lktA.pdb
1LKT VIRUS PROTEIN 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 A 6 ALA A 0 0 999.9 93.0 -179.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 5
2 A 7 ASN N + 0 0 -110.5 -25.2 -179.8 90.4 999.9 49.6 0 0.0 4 -0.9 0 0.0 0 0.0 3 5
3 A 8 VAL V - 0 0 -79.0 104.5 179.8 -158.0 64.8 130.3 0 0.0 0 0.0 0 0.0 0 0.0 4 7
4 A 9 VAL V - 0 0 -84.9 134.4 -179.2 -124.7 16.1 132.2 2 -0.9 0 0.0 0 0.0 0 0.0 5 7
5 A 10 VAL V + 0 0 -81.9 132.9 -179.4 136.8 50.4 131.5 0 0.0 0 0.0 0 0.0 0 0.0 4 8
6 A 11 SER S - 0 0 -153.6 -168.8 179.9 -75.0 59.1 146.0 0 0.0 0 0.0 0 0.0 0 0.0 4 10
7 A 12 ASN N - 0 0 -107.8 109.5 -179.7 -176.1 35.4 154.2 0 0.0 0 0.0 0 0.0 0 0.0 4 15
8 A 13 PRO P + 0 0 -76.4 -23.2 179.8 96.3 54.4 44.7 0 0.0 0 0.0 0 0.0 0 0.0 4 19
9 A 14 ARG R S S S- 0 0 -72.2 124.8 179.7 -126.1 75.9 122.9 0 0.0 0 0.0 0 0.0 0 0.0 6 27
10 A 15 PRO P - 0 0 -73.5 143.8 179.0 -158.3 20.4 116.6 0 0.0 0 0.0 0 0.0 0 0.0 6 33
11 A 16 ILE I - 0 0 -121.0 135.9 -179.6 -152.8 2.8 165.7 0 0.0 13 -0.5 0 0.0 0 0.0 9 37
12 A 17 PHE F + 0 0 -114.4 119.3 179.5 173.0 20.1 161.9 66 -2.4 21 -2.4 0 0.0 0 0.0 9 45
13 A 18 THR T B B A - 20 0 -118.6 171.8 -179.9 -79.8 37.6 129.9 11 -0.5 0 0.0 0 0.0 0 0.0 10 35
14 A 19 GLU E - 0 0 -64.8 161.3 -178.6 -137.5 29.9 107.1 19 -2.9 0 0.0 0 0.0 0 0.0 10 34
15 A 20 SER S S S S+ 0 0 -100.1 -8.8 179.8 34.3 100.7 57.9 0 0.0 0 0.0 0 0.0 0 0.0 7 24
16 A 21 ARG R S S S+ 0 0 -122.9 -4.7 178.3 30.2 124.6 66.7 0 0.0 0 0.0 0 0.0 0 0.0 4 17
17 A 22 SER S S S S- 0 0 -150.4 161.9 -179.9 -102.1 84.1 166.3 0 0.0 19 -1.5 0 0.0 0 0.0 6 16
18 A 23 PHE F S S S+ 0 0 -87.6 78.4 -179.9 113.6 76.5 127.8 0 0.0 0 0.0 0 0.0 0 0.0 7 16
19 A 24 LYS K - 0 0 -145.4 149.9 178.3 -109.1 68.4 174.8 17 -1.5 14 -2.9 0 0.0 0 0.0 7 25
20 A 25 ALA A B B A - 13 0 -72.8 157.5 177.4 -110.7 37.6 108.1 0 0.0 22 -1.6 0 0.0 0 0.0 11 35
21 A 26 VAL V t > T - 0 0 -88.4 67.7 -178.6 -162.5 46.8 122.0 12 -2.4 24 -2.0 0 0.0 0 0.0 16 40
22 A 27 ALA A T T 3 T - 0 0 -57.4 121.4 -178.3 -3.3 69.8 109.1 20 -1.6 90 -0.6 0 0.0 0 0.0 12 37
23 A 28 ASN N T T 3 TS+ 0 0 62.2 31.7 178.0 147.2 100.7 34.1 62 -1.9 0 0.0 0 0.0 0 0.0 10 38
24 A 29 GLY G E E AA < T - 62 0 -85.2 -179.0 -179.7 -124.3 42.7 106.9 21 -2.0 62 -1.6 62 -0.6 0 0.0 14 42
25 A 30 LYS K E E AAB - 61 88 -135.9 134.1 179.7 -157.0 12.6 175.3 88 -2.9 88 -3.6 0 0.0 0 0.0 12 50
26 A 31 ILE I E E AAB - 60 87 -110.8 130.8 179.2 -161.8 7.5 158.4 60 -2.0 60 -2.3 0 0.0 0 0.0 13 64
27 A 32 TYR Y E E A B - 0 86 -113.9 131.2 -179.9 -162.5 2.8 160.9 86 -2.7 86 -1.9 0 0.0 0 0.0 13 55
28 A 33 ILE I E E A B + 0 85 -113.5 132.5 -179.2 131.4 28.7 162.0 0 0.0 42 -1.2 0 0.0 0 0.0 15 52
29 A 34 GLY G E E ABB - 41 84 -153.3 -156.7 179.7 -25.9 49.8 136.7 84 -1.9 84 -1.2 0 0.0 0 0.0 14 43
30 A 35 GLN Q S t > TS- 0 0 -71.5 137.1 178.2 -92.2 73.6 118.7 40 -2.4 33 -1.2 0 0.0 0 0.0 13 35
31 A 36 ILE I T T 3 TS+ 0 0 -47.3 134.9 179.5 7.5 111.2 98.6 0 0.0 0 0.0 0 0.0 0 0.0 10 32
32 A 37 ASP D T T 3 TS+ 0 0 54.6 42.0 176.5 104.9 109.3 32.8 99 -2.5 0 0.0 0 0.0 0 0.0 8 29
33 A 38 THR T S t < TS- 0 0 -142.4 157.9 178.8 -95.6 83.6 161.2 30 -1.2 0 0.0 0 0.0 0 0.0 9 30
34 A 39 ASP D t > T - 0 0 -79.0 104.9 -179.4 -163.0 32.3 135.8 0 0.0 37 -1.6 0 0.0 0 0.0 10 34
35 A 40 PRO P T T 3 TS+ 0 0 -62.7 -18.9 179.1 75.0 82.5 53.6 0 0.0 0 0.0 0 0.0 0 0.0 15 40
36 A 41 VAL V T T 3 TS+ 0 0 -64.6 -33.7 178.3 83.3 78.5 33.2 0 0.0 0 0.0 0 0.0 0 0.0 10 40
37 A 42 ASN N S g X TS- 0 0 -74.4 119.4 -179.2 -137.6 84.2 130.4 34 -1.6 40 -3.0 0 0.0 0 0.0 7 31
38 A 43 PRO P G G > TS+ 0 0 -47.6 -33.1 179.5 61.4 101.7 44.4 0 0.0 41 -0.8 0 0.0 0 0.0 6 27
39 A 44 ALA A G G 3 TS+ 0 0 -73.4 -11.1 -178.8 49.6 104.4 53.9 0 0.0 0 0.0 0 0.0 0 0.0 5 21
40 A 45 ASN N G G < TS+ 0 0 -105.6 -3.9 -179.0 107.6 87.5 64.8 37 -3.0 30 -2.4 0 0.0 0 0.0 11 30
41 A 46 GLN Q B B B < T - 29 0 -78.4 148.6 178.3 -155.5 52.8 116.8 38 -0.8 0 0.0 0 0.0 0 0.0 12 40
42 A 47 ILE I - 0 0 -117.6 163.7 179.9 -78.5 35.0 142.3 28 -1.2 0 0.0 0 0.0 0 0.0 9 40
43 A 48 PRO P - 0 0 -64.5 134.3 177.8 -162.1 44.0 114.0 0 0.0 0 0.0 0 0.0 0 0.0 8 36
44 A 49 VAL V E E BC - 56 0 -117.6 139.6 -178.4 -163.3 6.8 161.3 56 -0.6 56 -2.0 0 0.0 0 0.0 12 42
45 A 50 TYR Y E E BCD - 55 78 -127.6 146.4 176.6 -131.8 19.2 162.3 78 -2.4 78 -2.6 0 0.0 0 0.0 11 38
46 A 51 ILE I E E BCD - 54 77 -89.9 133.2 178.0 -143.9 23.1 142.6 54 -2.9 54 -2.0 0 0.0 48 -0.8 12 36
47 A 52 GLU E E E BC - 53 0 -102.3 109.1 -179.3 -145.9 18.6 154.5 76 -2.1 0 0.0 0 0.0 0 0.0 13 28
48 A 53 ASN N e > T - 0 0 -71.1 158.3 178.7 -112.7 25.4 108.5 52 -2.8 51 -2.2 46 -0.8 0 0.0 10 24
49 A 54 GLU E T T 3 TS+ 0 0 -54.2 -36.6 177.8 66.5 122.6 27.4 0 0.0 0 0.0 0 0.0 0 0.0 5 17
50 A 55 ASP D T T 3 TS- 0 0 -52.6 -31.4 -179.2 -117.2 119.3 40.4 0 0.0 0 0.0 0 0.0 0 0.0 5 12
51 A 56 GLY G S t < TS+ 0 0 104.2 -6.3 179.5 125.3 76.6 71.8 48 -2.2 0 0.0 0 0.0 0 0.0 6 15
52 A 57 SER S e - 0 0 -78.1 168.2 179.6 -132.9 54.6 107.1 0 0.0 48 -2.8 0 0.0 0 0.0 7 18
53 A 58 HIS H E E BC - 47 0 -129.9 131.5 178.6 -169.1 14.7 173.9 0 0.0 55 -0.5 0 0.0 0 0.0 8 21
54 A 59 VAL V E E BC - 46 0 -121.2 115.9 -179.8 -133.0 23.6 168.5 46 -2.0 46 -2.9 0 0.0 0 0.0 8 26
55 A 60 GLN Q E E BC - 45 0 -68.7 135.6 179.6 -171.8 28.5 120.0 53 -0.5 0 0.0 0 0.0 0 0.0 8 27
56 A 61 ILE I E E BC - 44 0 -124.3 171.5 -178.7 -99.5 22.3 138.6 44 -2.0 44 -0.6 0 0.0 0 0.0 8 35
57 A 62 THR T - 0 0 -89.2 161.7 178.1 -78.0 49.4 117.6 0 0.0 0 0.0 0 0.0 0 0.0 7 36
58 A 63 GLN Q S S S+ 0 0 -107.3 158.8 -0.1 53.0 90.5 140.7 0 0.0 0 0.0 0 0.0 0 0.0 8 43
59 A 64 PRO P S S S- 0 0 -77.1 168.3 177.3 -137.3 73.6 57.3 0 0.0 0 0.0 0 0.0 0 0.0 8 49
60 A 65 LEU L E E AA - 26 0 -86.3 144.5 -178.3 -126.9 21.7 135.9 26 -2.3 26 -2.0 0 0.0 0 0.0 11 55
61 A 66 ILE I E E AAE - 25 69 -100.7 134.7 179.2 -152.1 12.6 144.1 69 -0.6 69 -2.2 0 0.0 63 -0.5 11 47
62 A 67 ILE I E E AAE - 24 68 -103.5 122.8 -178.7 -144.0 19.8 155.5 24 -1.6 23 -1.9 0 0.0 24 -0.6 16 47
63 A 68 ASN N e > T - 0 0 -79.1 -174.8 179.9 -81.0 36.5 94.6 67 -2.7 66 -1.9 61 -0.5 0 0.0 12 35
64 A 69 ALA A T T 3 TS+ 0 0 -57.1 -27.0 -179.6 56.5 129.7 43.3 0 0.0 0 0.0 0 0.0 0 0.0 9 31
65 A 70 ALA A T T 3 TS- 0 0 -84.0 -8.5 -178.1 -109.6 118.0 56.1 0 0.0 0 0.0 0 0.0 0 0.0 9 31
66 A 71 GLY G S t < TS+ 0 0 87.0 16.8 -179.0 124.1 80.8 53.3 63 -1.9 12 -2.4 0 0.0 0 0.0 12 40
67 A 72 LYS K e - 0 0 -115.1 140.5 -179.9 -107.4 68.8 151.9 0 0.0 63 -2.7 0 0.0 0 0.0 12 39
68 A 73 ILE I E E AE - 62 0 -64.0 138.4 -176.6 -174.4 42.7 114.2 0 0.0 75 -1.5 0 0.0 0 0.0 13 48
69 A 74 VAL V E E AEF - 61 74 -139.6 143.7 178.2 -171.6 18.2 164.4 61 -2.2 61 -0.6 0 0.0 0 0.0 12 41
70 A 75 TYR Y E E A F> TS- 0 73 -139.0 120.4 -178.4 -2.7 81.7 163.8 73 -2.9 73 -1.0 0 0.0 0 0.0 9 35
71 A 76 ASN N T T 3 TS- 0 0 66.3 37.3 178.1 -58.2 131.0 27.4 0 0.0 0 0.0 0 0.0 0 0.0 4 25
72 A 77 GLY G T T 3 TS+ 0 0 72.5 6.8 179.2 101.4 118.9 57.3 0 0.0 0 0.0 0 0.0 0 0.0 5 19
73 A 78 GLN Q E E AF < TS- 70 0 -126.4 148.0 179.8 -102.5 79.6 158.4 70 -1.0 70 -2.9 0 0.0 0 0.0 6 25
74 A 79 LEU L E E AF - 69 0 -66.2 134.1 -179.1 -169.4 44.8 118.7 0 0.0 0 0.0 0 0.0 0 0.0 8 32
75 A 80 VAL V e - 0 0 -127.1 160.3 176.9 -127.9 25.2 145.0 68 -1.5 77 -0.5 0 0.0 0 0.0 10 41
76 A 81 LYS K e - 0 0 -105.1 125.9 -178.8 -158.6 29.3 161.0 0 0.0 47 -2.1 0 0.0 0 0.0 9 41
77 A 82 ILE I E E BD + 46 0 -110.6 135.8 179.8 173.6 14.4 155.0 75 -0.5 0 0.0 0 0.0 0 0.0 8 49
78 A 83 VAL V E E BD - 45 0 -138.2 155.9 177.7 -160.6 14.6 160.6 45 -2.6 45 -2.4 0 0.0 0 0.0 8 43
79 A 84 THR T - 0 0 -127.4 165.9 179.8 -120.9 28.6 147.7 0 0.0 0 0.0 0 0.0 0 0.0 10 39
80 A 85 VAL V S S S+ 0 0 -76.5 -39.9 179.9 16.0 90.7 26.7 0 0.0 0 0.0 0 0.0 0 0.0 4 27
81 A 86 GLN Q S S S- 0 0 -125.0 -178.8 178.8 -64.9 99.4 128.6 0 0.0 0 0.0 0 0.0 0 0.0 4 26
82 A 87 GLY G - 0 0 -60.8 162.3 -178.2 -175.1 57.6 102.4 0 0.0 0 0.0 0 0.0 0 0.0 10 32
83 A 88 HIS H - 0 0 -155.9 166.5 176.3 -108.6 28.1 161.2 0 0.0 101 -2.7 0 0.0 0 0.0 15 41
84 A 89 SER S E E AB - 29 0 -95.5 159.3 -178.0 -153.8 33.8 133.7 29 -1.2 29 -1.9 0 0.0 0 0.0 17 45
85 A 90 MET M E E ABG - 28 98 -143.5 122.9 178.9 -178.3 15.0 168.2 98 -2.6 98 -3.0 0 0.0 0 0.0 15 50
86 A 91 ALA A E E ABG - 27 97 -119.3 135.7 -178.9 -159.4 11.2 165.4 27 -1.9 27 -2.7 0 0.0 0 0.0 15 50
87 A 92 ILE I E E ABG - 26 96 -119.6 125.0 -179.3 -172.4 9.8 168.8 96 -3.1 95 -2.9 0 0.0 96 -1.6 12 51
88 A 93 TYR Y E E ABG - 25 94 -117.9 146.2 178.8 -128.4 17.7 150.5 25 -3.6 25 -2.9 0 0.0 0 0.0 14 44
89 A 94 ASP D e > T - 0 0 -84.0 174.8 -178.2 -87.6 42.6 111.0 93 -2.7 92 -2.4 0 0.0 0 0.0 13 40
90 A 95 ALA A T T 3 TS+ 0 0 -54.7 -22.7 180.0 56.7 128.2 44.9 22 -0.6 0 0.0 0 0.0 0 0.0 10 33
91 A 96 ASN N T T 3 TS- 0 0 -95.8 16.2 179.4 -106.3 119.4 81.4 0 0.0 0 0.0 0 0.0 0 0.0 6 20
92 A 97 GLY G S t < TS+ 0 0 69.3 16.9 179.7 141.3 74.8 47.1 89 -2.4 0 0.0 0 0.0 0 0.0 7 26
93 A 98 SER S e - 0 0 -91.9 134.0 -178.9 -112.9 57.8 139.6 0 0.0 89 -2.7 0 0.0 95 -0.5 7 25
94 A 99 GLN Q E E AG + 88 0 -75.7 123.1 -179.8 176.6 34.3 127.7 0 0.0 0 0.0 0 0.0 0 0.0 9 36
95 A 100 VAL V E E A* - 0 0 -90.3 -40.4 -178.4 -14.2 63.6 33.7 87 -2.9 0 0.0 93 -0.5 0 0.0 10 38
96 A 101 ASP D E E AG - 87 0 -164.7 154.7 178.5 -159.3 48.8 172.1 87 -1.6 87 -3.1 0 0.0 0 0.0 9 42
97 A 102 TYR Y E E AG - 86 0 -143.2 128.1 178.7 -171.2 1.5 169.5 0 0.0 99 -0.5 0 0.0 0 0.0 9 41
98 A 103 ILE I E E AG - 85 0 -121.3 109.1 -177.9 -162.7 8.4 166.9 85 -3.0 85 -2.6 0 0.0 0 0.0 9 31
99 A 104 ALA A S S S+ 0 0 -59.4 -44.9 -180.0 15.0 82.4 28.4 97 -0.5 32 -2.5 0 0.0 0 0.0 10 32
100 A 105 ASN N t > > T - 0 0 -139.9 97.8 179.9 -169.2 61.2 144.2 0 0.0 104 -1.7 0 0.0 103 -1.5 12 29
101 A 106 VAL V T T 4 3 TS+ 0 0 -50.4 -40.5 -179.3 59.6 89.6 28.6 83 -2.7 0 0.0 0 0.0 0 0.0 11 31
102 A 107 LEU L T T 4 3 TS+ 0 0 -62.3 -30.4 179.8 44.5 107.7 40.1 0 0.0 0 0.0 0 0.0 0 0.0 6 21
103 A 108 LYS K T T 4 < T 0 0 -86.3 -27.4 179.9 999.9 999.9 40.6 100 -1.5 0 0.0 0 0.0 0 0.0 4 15
104 A 109 TYR Y t < T 0 0 -70.9 999.9 999.9 999.9 999.9 122.0 100 -1.7 0 0.0 0 0.0 0 0.0 5 16
1lktA.pdb
1LKT VIRUS PROTEIN MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S B SSSS B TTEEEEEESTTS TTSGGGB EEEE TTS EEEE SSEEE TTS EEETTEE EE SS EEEEE TTS EEEEES Kabs/Sand
chirality +--+--+---+--++-+----+----+--++--++-+++--------+-+------+-----+-+-----+----+--+---------+-+-+----+- chirality
bends S SSSS S SSSS SSSSSS SSS SS SSS SSSS SS SSS S bends
turns TTTT TTTTTTTTTTTT TTTT TTTT TTTT TTTT T turns
5-turns 5-turns
3-turns >33< >33<>33X>3<< >33< >33< >33< >33< > 3-turns
bridge-2 BBBBB DD EE FF GGGG bridge-2
bridge-1 A A AAA B B CCCC CCCC AAA EE FF DD BBBBB G*GGG bridge-1
sheets AAAAAA BBBB BBBB AAA AAA AA BB AAAAA AAAAA sheets
4-turns > 4-turns
summary S B SSSS BtTTEEEEEEtTTttTTgGGGB EEEEeTTteEEEE SSEEEeTTteEEETTEEeeEE SS EEEEEeTTteEEEEESt summary
sequence ANVVVSNPRPIFTESRSFKAVANGKIYIGQIDTDPVNPANQIPVYIENEDGSHVQITQPLIINAAGKIVYNGQLVKIVTVQGHSMAIYDANGSQVDYIAN sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand TTT Kabs/Sand
chirality ++ chirality
bends SS bends
turns TTTT turns
5-turns 5-turns
3-turns 33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns 444< 4-turns
summary TTTt summary
sequence VLKY sequence