Secondary structure calculation program - copyright by David Keith Smith, 1989
1lr0A.pdb
1LR0 PROTEIN TRANSPORT MOL_ID: 1; MOL_ID: 1;
Sequence length - 123
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 3 ALA A h > T 0 0 999.9 -38.2 176.4 999.9 999.9 999.9 0 0.0 5 -2.5 0 0.0 0 0.0 4 9
2 A 4 LEU L H H > T + 0 0 -49.9 -41.8 172.1 52.4 999.9 30.5 0 0.0 6 -1.9 0 0.0 0 0.0 5 9
3 A 5 ALA A H H > TS+ 0 0 -55.9 -49.7 178.0 49.1 110.7 18.2 0 0.0 7 -2.2 0 0.0 0 0.0 6 10
4 A 6 GLU E H H > TS+ 0 0 -57.9 -42.3 179.4 52.2 107.8 31.9 0 0.0 8 -2.3 0 0.0 0 0.0 7 11
5 A 7 LEU L H H X TS+ 0 0 -61.3 -38.8 -178.4 54.4 108.3 25.8 1 -2.5 9 -3.5 0 0.0 0 0.0 8 12
6 A 8 LEU L H H X TS+ 0 0 -62.2 -50.6 177.5 49.1 106.0 18.0 2 -1.9 10 -3.6 0 0.0 0 0.0 8 14
7 A 9 SER S H H X TS+ 0 0 -52.1 -57.2 177.9 49.7 112.2 13.2 3 -2.2 11 -3.7 0 0.0 0 0.0 8 14
8 A 10 ASP D H H X TS+ 0 0 -45.7 -58.8 -178.3 43.6 114.5 18.9 4 -2.3 12 -3.1 0 0.0 0 0.0 8 15
9 A 11 THR T H H X TS+ 0 0 -57.7 -37.5 -175.3 50.3 114.7 24.0 5 -3.5 13 -2.8 0 0.0 0 0.0 8 16
10 A 12 THR T H H X TS+ 0 0 -69.3 -37.9 -178.1 49.1 110.1 25.6 6 -3.6 14 -2.4 0 0.0 0 0.0 8 17
11 A 13 GLU E H H X TS+ 0 0 -64.5 -45.6 179.0 52.8 111.6 15.7 7 -3.7 15 -2.0 0 0.0 0 0.0 8 16
12 A 14 ARG R H H X TS+ 0 0 -54.3 -49.7 -172.5 44.6 109.5 25.3 8 -3.1 16 -1.7 0 0.0 0 0.0 8 17
13 A 15 GLN Q H H X TS+ 0 0 -69.7 -33.5 -177.5 56.9 109.7 21.3 9 -2.8 17 -2.5 0 0.0 0 0.0 8 17
14 A 16 GLN Q H H X TS+ 0 0 -65.9 -31.9 171.6 52.9 105.1 31.0 10 -2.4 18 -1.0 0 0.0 0 0.0 8 16
15 A 17 ALA A H H X TS+ 0 0 -59.4 -54.7 -175.1 37.5 115.4 11.4 11 -2.0 19 -1.8 0 0.0 0 0.0 8 17
16 A 18 LEU L H H X TS+ 0 0 -68.7 -30.7 -173.0 57.8 112.1 39.4 12 -1.7 20 -2.7 0 0.0 0 0.0 9 17
17 A 19 ALA A H H X TS+ 0 0 -74.4 -26.6 -177.6 46.6 109.4 35.1 13 -2.5 21 -2.3 0 0.0 0 0.0 8 20
18 A 20 ASP D H H X TS+ 0 0 -86.9 -34.4 170.8 46.4 112.8 33.6 14 -1.0 22 -2.1 0 0.0 0 0.0 8 19
19 A 21 GLU E H H X TS+ 0 0 -70.1 -43.2 174.3 40.6 120.7 25.1 15 -1.8 23 -1.8 0 0.0 0 0.0 8 16
20 A 22 VAL V H H X TS+ 0 0 -65.1 -44.9 -175.8 53.5 115.0 18.1 16 -2.7 24 -1.9 0 0.0 0 0.0 8 20
21 A 23 GLY G H H X TS+ 0 0 -57.2 -42.4 -176.2 48.1 108.8 28.9 17 -2.3 25 -2.5 0 0.0 0 0.0 9 27
22 A 24 SER S H H X TS+ 0 0 -71.2 -37.0 175.2 52.7 109.0 28.7 18 -2.1 26 -2.0 0 0.0 0 0.0 8 22
23 A 25 GLU E H H X TS+ 0 0 -62.3 -32.1 -173.9 46.8 113.2 29.2 19 -1.8 27 -1.9 0 0.0 0 0.0 8 20
24 A 26 VAL V H H X TS+ 0 0 -78.2 -51.4 -179.8 43.2 113.6 19.8 20 -1.9 28 -2.7 0 0.0 0 0.0 8 26
25 A 27 THR T H H X TS+ 0 0 -64.6 -32.7 177.9 52.9 114.9 32.5 21 -2.5 29 -2.3 0 0.0 0 0.0 8 36
26 A 28 GLY G H H X TS+ 0 0 -66.5 -46.3 -177.9 46.3 110.9 26.1 22 -2.0 30 -2.0 0 0.0 0 0.0 8 26
27 A 29 SER S H H X TS+ 0 0 -67.7 -42.4 177.8 45.3 115.2 24.1 23 -1.9 31 -2.1 0 0.0 0 0.0 8 26
28 A 30 LEU L H H X TS+ 0 0 -69.9 -36.0 178.4 50.4 112.3 28.2 24 -2.7 32 -2.4 0 0.0 0 0.0 9 39
29 A 31 ASP D H H X TS+ 0 0 -68.3 -36.8 174.7 52.6 110.0 28.3 25 -2.3 33 -2.6 0 0.0 0 0.0 9 44
30 A 32 ASP D H H X TS+ 0 0 -61.4 -46.3 176.9 50.6 108.0 24.6 26 -2.0 34 -3.2 0 0.0 0 0.0 8 34
31 A 33 LEU L H H X TS+ 0 0 -57.7 -46.9 -178.7 48.8 110.7 19.6 27 -2.1 35 -2.8 0 0.0 0 0.0 8 44
32 A 34 ILE I H H X TS+ 0 0 -59.3 -46.3 -176.7 47.8 112.9 14.4 28 -2.4 36 -2.8 0 0.0 0 0.0 9 55
33 A 35 VAL V H H X TS+ 0 0 -62.8 -44.5 -178.7 46.9 113.3 19.9 29 -2.6 37 -2.6 0 0.0 0 0.0 11 54
34 A 36 ASN N H H X TS+ 0 0 -64.9 -40.7 -176.5 48.1 113.5 22.8 30 -3.2 38 -2.0 0 0.0 0 0.0 11 41
35 A 37 LEU L H H X TS+ 0 0 -68.1 -39.5 176.2 47.1 113.5 22.6 31 -2.8 39 -1.6 0 0.0 0 0.0 9 46
36 A 38 VAL V H H X TS+ 0 0 -66.6 -38.5 -179.6 55.0 109.7 24.1 32 -2.8 40 -1.5 0 0.0 0 0.0 14 57
37 A 39 SER S H H < TS+ 0 0 -63.3 -39.9 -179.3 53.1 105.1 24.3 33 -2.6 0 0.0 0 0.0 0 0.0 15 48
38 A 40 GLN Q H H < TS+ 0 0 -65.3 -33.5 175.3 43.0 113.4 27.5 34 -2.0 0 0.0 0 0.0 0 0.0 11 37
39 A 41 GLN Q H H < TS+ 0 0 -80.1 -18.6 -169.5 116.5 88.5 46.2 35 -1.6 0 0.0 0 0.0 0 0.0 11 39
40 A 42 TRP W h < T - 0 0 -64.3 135.9 176.0 -163.8 45.3 104.2 36 -1.5 42 -0.6 0 0.0 0 0.0 12 45
41 A 43 ARG R - 0 0 -116.4 104.1 -169.8 -134.5 26.4 161.5 0 0.0 0 0.0 0 0.0 0 0.0 6 39
42 A 44 ARG R - 0 0 -69.9 136.1 174.6 -139.2 11.3 115.5 40 -0.6 0 0.0 0 0.0 0 0.0 8 38
43 A 45 PRO P t > T - 0 0 -88.1 158.4 -175.8 -110.4 25.2 125.6 0 0.0 46 -2.0 0 0.0 0 0.0 8 30
44 A 46 PRO P T T 3 TS+ 0 0 -58.8 -25.3 -176.2 58.6 114.3 37.7 0 0.0 0 0.0 0 0.0 0 0.0 4 19
45 A 47 SER S T T 3 TS+ 0 0 -86.0 -6.3 179.6 118.9 76.0 57.0 0 0.0 0 0.0 0 0.0 0 0.0 7 25
46 A 48 ALA A t < T + 0 0 -60.2 138.4 177.4 177.6 40.1 108.2 43 -2.0 0 0.0 0 0.0 0 0.0 10 32
47 A 49 ARG R - 0 0 -140.3 149.4 165.8 -97.0 36.5 176.9 0 0.0 0 0.0 0 0.0 0 0.0 6 29
48 A 50 ASN N 0 0 -51.0 139.0 177.7 999.9 999.9 106.7 0 0.0 0 0.0 0 0.0 0 0.0 6 23
49!A 51 GLY G 0 0 104.5 999.9 999.9 999.9 999.9 71.6 0 0.0 0 0.0 0 0.0 0 0.0 6 22
50!A 53 SER S 0 0 999.9 130.1 172.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 9 38
51 A 54 VAL V E E AA - 111 0 -122.7 132.1 172.1 -148.1 999.9 175.4 111 -2.8 111 -3.5 0 0.0 53 -0.6 14 46
52 A 55 GLU E E E AAB - 110 69 -94.8 130.1 -179.4 -169.2 19.2 153.6 69 -2.5 68 -3.1 0 0.0 69 -1.8 13 42
53 A 56 VAL V E E AAB - 109 67 -121.0 133.9 172.8 -136.9 18.9 161.9 109 -2.6 109 -2.4 51 -0.6 55 -0.6 15 49
54 A 57 LEU L E E AAB - 108 66 -93.4 116.4 178.5 -161.8 23.0 146.0 66 -3.1 66 -1.8 0 0.0 0 0.0 13 39
55 A 58 ILE I E E AAB 107 65 -99.4 126.7 177.9 999.9 999.9 156.5 107 -2.8 107 -2.7 53 -0.6 0 0.0 14 50
56!A 59 GLU E E E A B 0 64 -112.5 999.9 999.9 999.9 999.9 159.5 64 -2.4 63 -2.5 0 0.0 64 -1.4 11 40
57!A 61 LEU L t > T 0 0 999.9 160.4 179.0 999.9 999.9 999.9 0 0.0 60 -3.0 0 0.0 0 0.0 8 33
58 A 62 PRO P T T 3 T + 0 0 -56.8 -26.3 178.4 61.6 999.9 41.9 0 0.0 0 0.0 0 0.0 0 0.0 9 30
59 A 63 ASP D T T 3 TS- 0 0 -78.3 -2.0 177.4 -105.4 122.7 57.3 0 0.0 0 0.0 0 0.0 0 0.0 7 25
60 A 64 GLY G S t < TS+ 0 0 98.8 -5.2 175.7 145.9 70.3 73.6 57 -3.0 90 -2.5 0 0.0 0 0.0 10 38
61 A 65 THR T B B A - 89 0 -64.9 131.5 177.9 -133.5 46.6 116.4 0 0.0 63 -0.6 0 0.0 0 0.0 10 30
62 A 66 ILE I + 0 0 -85.9 123.9 179.2 175.5 27.7 137.5 88 -2.4 0 0.0 0 0.0 0 0.0 13 41
63 A 67 THR T + 0 0 -108.4 -9.7 176.4 0.9 60.2 53.5 56 -2.5 0 0.0 61 -0.6 0 0.0 8 29
64 A 68 ASN N E E AB - 56 0 -167.7 160.2 174.8 -170.3 48.9 167.8 56 -1.4 56 -2.4 0 0.0 0 0.0 8 34
65 A 69 ALA A E E AB + 55 0 -154.5 134.8 177.2 165.2 17.3 158.2 0 0.0 0 0.0 0 0.0 0 0.0 12 44
66 A 70 SER S E E AB - 54 0 -148.9 160.1 178.8 -90.4 42.8 172.1 54 -1.8 54 -3.1 0 0.0 0 0.0 8 37
67 A 71 VAL V E E AB + 53 0 -73.0 120.6 171.9 174.5 34.0 122.4 0 0.0 0 0.0 0 0.0 0 0.0 11 35
68 A 72 SER S E E A* S+ 0 0 -94.4 -34.1 171.1 12.9 80.2 42.2 52 -3.1 0 0.0 0 0.0 0 0.0 9 31
69 A 73 ARG R E E AB S- 52 0 -142.5 118.8 -177.7 -131.0 85.9 150.5 52 -1.8 52 -2.5 0 0.0 0 0.0 7 28
70 A 74 SER S - 0 0 -65.9 147.3 169.5 -140.4 5.0 105.4 0 0.0 0 0.0 0 0.0 0 0.0 11 30
71 A 75 SER S - 0 0 -71.9 -15.4 -170.3 -110.3 48.5 56.6 0 0.0 0 0.0 0 0.0 0 0.0 10 33
72 A 76 GLY G S S S+ 0 0 93.3 -7.8 178.3 89.8 99.7 73.7 0 0.0 74 -0.5 0 0.0 0 0.0 5 27
73 A 77 ASP D h > T - 0 0 -123.3 110.1 -172.3 -159.9 63.2 161.9 0 0.0 77 -2.5 0 0.0 0 0.0 9 29
74 A 78 LYS K H H > TS+ 0 0 -65.0 -38.1 175.8 54.1 87.4 26.9 72 -0.5 78 -2.6 0 0.0 0 0.0 8 30
75 A 79 PRO P H H > TS+ 0 0 -63.0 -40.2 173.4 46.8 110.9 23.1 0 0.0 79 -2.4 0 0.0 0 0.0 9 31
76 A 80 PHE F H H > TS+ 0 0 -63.0 -45.4 175.9 50.8 112.6 15.2 0 0.0 80 -2.1 0 0.0 0 0.0 14 44
77 A 81 ASP D H H X TS+ 0 0 -52.8 -49.5 -177.9 45.8 112.1 21.7 73 -2.5 81 -2.1 0 0.0 0 0.0 13 46
78 A 82 SER S H H X TS+ 0 0 -64.8 -36.5 179.5 56.7 109.1 27.2 74 -2.6 82 -2.7 0 0.0 0 0.0 8 43
79 A 83 SER S H H X TS+ 0 0 -65.9 -32.6 173.4 48.2 107.8 31.2 75 -2.4 83 -1.7 0 0.0 0 0.0 12 51
80 A 84 ALA A H H X TS+ 0 0 -70.8 -42.7 175.5 48.9 111.0 20.3 76 -2.1 84 -2.3 0 0.0 0 0.0 13 59
81 A 85 VAL V H H X TS+ 0 0 -60.8 -44.3 -179.2 48.1 113.4 21.2 77 -2.1 85 -2.3 0 0.0 0 0.0 12 52
82 A 86 ALA A H H X TS+ 0 0 -65.5 -37.9 -179.8 52.2 110.1 25.8 78 -2.7 86 -2.4 0 0.0 0 0.0 9 42
83 A 87 ALA A H H X TS+ 0 0 -65.3 -42.0 178.4 50.3 108.5 23.8 79 -1.7 87 -0.8 0 0.0 0 0.0 13 51
84 A 88 VAL V H H X > TS+ 0 0 -58.0 -57.1 -177.8 46.8 112.0 22.2 80 -2.3 87 -1.1 0 0.0 88 -0.7 12 55
85 A 89 ARG R H H < > TS+ 0 0 -53.7 -37.9 -178.9 59.0 107.9 27.0 81 -2.3 88 -1.1 0 0.0 0 0.0 11 41
86 A 90 ASN N H H < 3 TS+ 0 0 -68.4 -18.0 178.3 70.4 88.1 45.1 82 -2.4 0 0.0 0 0.0 0 0.0 8 34
87 A 91 VAL V H H < < TS- 0 0 -67.2 -33.2 170.2 -171.0 81.5 28.5 84 -1.1 89 -1.9 83 -0.8 0 0.0 11 42
88 A 92 GLY G h < < T + 0 0 87.7 -59.9 -176.9 11.7 51.9 114.7 85 -1.1 62 -2.4 84 -0.7 0 0.0 8 33
89 A 93 ARG R B B A - 61 0 -155.6 148.9 177.4 -161.7 42.8 175.9 87 -1.9 0 0.0 0 0.0 0 0.0 7 36
90 A 94 ILE I + 0 0 -130.9 74.8 -175.5 175.3 15.1 136.9 60 -2.5 0 0.0 0 0.0 0 0.0 10 42
91 A 95 PRO P 0 0 -60.2 -17.5 171.4 999.9 999.9 49.3 0 0.0 0 0.0 0 0.0 0 0.0 7 27
92!A 96 GLU E 0 0 -52.4 999.9 999.9 999.9 999.9 33.1 0 0.0 94 -2.0 0 0.0 0 0.0 6 33
93!A 98 GLN Q 0 0 999.9 -5.3 179.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 8 28
94 A 99 GLN Q + 0 0 -79.9 -11.3 178.4 89.2 999.9 53.6 92 -2.0 0 0.0 0 0.0 0 0.0 4 29
95 A 100 LEU L S S S- 0 0 -85.6 143.4 164.8 -111.2 86.7 131.7 0 0.0 0 0.0 0 0.0 0 0.0 6 30
96 A 101 PRO P h > > T - 0 0 -60.6 148.9 -173.3 -110.6 39.6 114.8 0 0.0 100 -2.4 0 0.0 99 -0.7 7 24
97 A 102 ARG R H H > 3 TS+ 0 0 -61.2 -33.7 -176.5 54.8 114.5 38.7 0 0.0 101 -2.7 0 0.0 0 0.0 7 19
98 A 103 ALA A H H > 3 TS+ 0 0 -72.0 -32.7 178.8 49.5 108.9 31.9 0 0.0 102 -1.4 0 0.0 0 0.0 6 18
99 A 104 THR T H H > < TS+ 0 0 -67.8 -47.4 171.3 49.9 111.6 18.8 96 -0.7 103 -2.6 0 0.0 0 0.0 9 29
100 A 105 PHE F H H X >TS+ 0 0 -46.9 -56.0 -175.6 47.5 111.7 16.3 96 -2.4 104 -3.1 0 0.0 105 -2.0 11 31
101 A 106 ASP D H H < 5TS+ 0 0 -60.7 -32.1 -173.0 45.6 115.2 34.8 97 -2.7 0 0.0 0 0.0 0 0.0 10 24
102 A 107 SER S H H < 5TS+ 0 0 -80.5 -38.7 -168.7 13.8 131.0 26.5 98 -1.4 0 0.0 0 0.0 0 0.0 7 21
103 A 108 LEU L H H < 5TS+ 0 0 -111.6 -27.1 -167.2 31.1 128.8 46.4 99 -2.6 0 0.0 0 0.0 0 0.0 8 34
104 A 109 TYR Y T h < 5TS+ 0 0 -124.9 -12.7 170.3 80.8 91.1 56.0 100 -3.1 0 0.0 0 0.0 0 0.0 9 46
105 A 110 ARG R S t T - 0 0 -126.2 142.2 179.2 -128.6 28.5 165.5 0 0.0 116 -2.8 0 0.0 0 0.0 10 52
113 A 118 PRO P H H > TS+ 0 0 -56.5 -40.0 -174.3 53.4 109.4 30.1 0 0.0 117 -2.3 0 0.0 0 0.0 13 48
114 A 119 GLU E H H > TS+ 0 0 -69.8 -33.3 177.9 44.7 111.4 29.5 0 0.0 118 -2.6 0 0.0 0 0.0 9 33
115 A 120 ASP D H H > TS+ 0 0 -76.1 -37.4 172.3 51.1 112.4 29.3 0 0.0 119 -1.8 0 0.0 0 0.0 9 37
116 A 121 LEU L H H < TS+ 0 0 -61.2 -39.5 177.6 45.9 113.4 21.8 112 -2.8 0 0.0 0 0.0 0 0.0 15 46
117 A 122 SER S H H < > TS+ 0 0 -68.2 -42.6 177.2 57.4 108.5 17.6 113 -2.3 120 -1.5 0 0.0 0 0.0 8 34
118 A 123 LEU L H H < 3 TS+ 0 0 -51.1 -46.0 -174.2 31.4 118.5 31.5 114 -2.6 0 0.0 0 0.0 0 0.0 8 29
119 A 124 HIS H T h < 3 TS+ 0 0 -101.4 13.6 -174.2 108.2 85.5 75.3 115 -1.8 0 0.0 0 0.0 0 0.0 10 30
120 A 125 HIS H t < T + 0 0 -68.5 -33.9 171.6 90.6 60.5 25.2 117 -1.5 0 0.0 0 0.0 0 0.0 11 32
121 A 126 HIS H - 0 0 -63.8 150.3 171.8 -131.9 68.8 100.6 0 0.0 0 0.0 0 0.0 0 0.0 7 22
122 A 127 HIS H 0 0 -90.4 147.7 155.5 999.9 999.9 132.3 0 0.0 0 0.0 0 0.0 0 0.0 4 18
123 A 128 HIS H 0 0 141.1 999.9 999.9 999.9 999.9 96.1 0 0.0 0 0.0 0 0.0 0 0.0 2 11
1lr0A.pdb
1LR0 PROTEIN TRANSPORT MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH TT EEEEEE TTSB EEEEEE S HHHHHHHHHHHHHH B S HHHH Kabs/Sand
chirality ++++++++++++++++++++++++++++++++++++++----+++- ---- +-+-++-+-++---+-+++++++++++++-+-+ +--++++ chirality
bends SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS SS SS SS S SSSSSSSSSSSSSS S SSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTT TTTT TTTTTTTTTTTTTTTT TTTTT turns
5-turns > 5-turns
3-turns >33< >33< >>3<< >33< 3-turns
bridge-2 BBBBB bridge-2
bridge-1 AAAAA A BBBB*B A bridge-1
sheets AAAAAA AAAAAA sheets
4-turns >>>>XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX<<<< >>>>XXXXXXXX<<<< >>>>X 4-turns
summary hHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHh tTTt EEEEEEtTTtB EEEEEE ShHHHHHHHHHHHHHHhB ShHHHH summary
sequence ALAELLSDTTERQQALADEVGSEVTGSLDDLIVNLVSQQWRRPPSARNGSVEVLIELPDGTITNASVSRSSGDKPFDSSAVAAVRNVGRIPEQQLPRATF sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHTSSEEEEE HHHHHHT Kabs/Sand
chirality ++++++------++++++++- chirality
bends SSSSSS SSSSSSS bends
turns TTTTT TTTTTTTTT turns
5-turns 5555< 5-turns
3-turns >33< 3-turns
bridge-2 bridge-2
bridge-1 AAAAA bridge-1
sheets AAAAA sheets
4-turns <<<< >>>><<<< 4-turns
summary HHHhtSEEEEEhHHHHHHht summary
sequence DSLYRQRRIIFKPEDLSLHHHHH sequence
110 120
Messages
chain break between 49(A 51 ) and 50(A 53 )
chain break between 56(A 59 ) and 57(A 61 )
chain break between 92(A 96 ) and 93(A 98 )