Secondary structure calculation program - copyright by David Keith Smith, 1989
1axj-.pdb
1AXJ BINDING PROTEIN MOL_ID: 1; MOL_ID: 1;
Sequence length - 122
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 MET M 0 0 999.9 147.6 -172.2 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 8 28
2 2 LEU L - 0 0 -137.6 153.4 173.5 -106.7 999.9 160.4 0 0.0 0 0.0 0 0.0 0 0.0 8 35
3 3 PRO P h > > T - 0 0 -72.9 159.9 173.6 -115.2 33.0 115.9 0 0.0 7 -0.9 0 0.0 6 -0.9 6 31
4 4 GLY G H H > 3 TS+ 0 0 -59.1 -39.2 177.2 65.8 117.7 22.8 0 0.0 8 -2.1 0 0.0 0 0.0 6 24
5 5 THR T H H > 3 TS+ 0 0 -51.4 -39.0 173.9 60.8 92.6 36.4 0 0.0 9 -2.1 0 0.0 0 0.0 6 35
6 6 PHE F H H > < TS+ 0 0 -51.3 -57.8 -180.0 44.2 107.2 13.9 3 -0.9 10 -2.4 0 0.0 0 0.0 10 50
7 7 PHE F H H X TS+ 0 0 -54.8 -48.4 179.8 54.6 110.8 25.9 3 -0.9 11 -2.5 0 0.0 0 0.0 8 42
8 8 GLU E H H < TS+ 0 0 -58.8 -36.0 174.6 48.3 108.7 30.8 4 -2.1 0 0.0 0 0.0 0 0.0 8 34
9 9 VAL V H H < > TS+ 0 0 -69.4 -44.1 173.8 51.6 110.3 19.9 5 -2.1 12 -1.6 0 0.0 0 0.0 14 45
10 10 LEU L H H < 3 TS+ 0 0 -56.5 -41.7 174.1 62.9 101.0 30.6 6 -2.4 0 0.0 0 0.0 0 0.0 12 46
11 11 LYS K T h < 3 TS+ 0 0 -51.8 -24.7 -176.9 62.8 103.7 46.5 7 -2.5 0 0.0 0 0.0 0 0.0 7 31
12 12 ASN N S t < TS- 0 0 -101.9 168.5 173.8 -88.3 98.3 125.7 9 -1.6 0 0.0 0 0.0 0 0.0 10 32
13 13 GLU E + 0 0 -73.5 138.7 175.7 122.0 66.1 122.1 0 0.0 71 -1.8 0 0.0 72 -0.5 12 32
14 14 GLY G e - 0 0 -178.8 172.4 173.4 -95.3 57.2 159.2 0 0.0 33 -2.4 0 0.0 0 0.0 14 40
15 15 VAL V E E AA - 32 0 -101.0 150.9 176.9 -167.9 33.0 140.2 0 0.0 0 0.0 0 0.0 0 0.0 11 43
16 16 VAL V E E AA - 31 0 -129.0 163.4 174.6 -152.7 5.1 145.9 31 -2.8 31 -2.1 0 0.0 0 0.0 12 55
17 17 ALA A E E AAB - 30 67 -140.2 156.1 -173.9 -155.7 1.7 165.9 67 -2.8 67 -2.4 0 0.0 0 0.0 11 51
18 18 ILE I E E AAB - 29 66 -138.5 110.9 173.7 -155.0 5.8 171.1 29 -1.9 29 -2.5 0 0.0 20 -0.8 13 60
19 19 ALA A E E AAB - 28 65 -88.9 108.5 -176.1 -161.3 15.9 151.0 65 -2.8 65 -2.1 0 0.0 21 -0.7 11 50
20 20 THR T E E AAB - 27 64 -93.9 108.8 173.5 -150.3 5.0 147.4 27 -2.2 27 -2.1 18 -0.8 0 0.0 15 49
21 21 GLN Q e + 0 0 -74.4 137.2 173.3 142.0 37.0 128.9 63 -2.7 0 0.0 19 -0.7 0 0.0 14 38
22 22 GLY G - 0 0 -131.7 -81.9 -174.0 -84.5 64.6 81.5 0 0.0 0 0.0 0 0.0 0 0.0 15 31
23 23 GLU E S S S+ 0 0 -164.2 -61.7 178.9 60.2 113.9 77.6 0 0.0 25 -2.1 0 0.0 0 0.0 8 22
24 24 ASP D S S S- 0 0 -86.0 55.9 175.0 -54.7 128.5 107.8 0 0.0 0 0.0 0 0.0 0 0.0 4 20
25 25 GLY G - 0 0 84.6 140.7 173.8 -84.0 67.2 61.5 23 -2.1 0 0.0 0 0.0 0 0.0 6 25
26 26 PRO P - 0 0 -67.9 151.7 -173.8 -139.3 39.2 115.7 0 0.0 28 -0.6 0 0.0 0 0.0 10 34
27 27 HIS H E E AA - 20 0 -121.1 101.8 -174.1 -158.1 6.9 160.3 20 -2.1 20 -2.2 0 0.0 29 -1.4 11 36
28 28 LEU L E E AA + 19 0 -87.4 88.5 -177.0 177.4 27.5 136.7 26 -0.6 0 0.0 0 0.0 0 0.0 8 41
29 29 VAL V E E AA - 18 0 -83.3 173.1 179.2 -121.5 19.0 107.0 18 -2.5 18 -1.9 27 -1.4 0 0.0 10 42
30 30 ASN N E E AA + 17 0 -119.2 167.7 176.9 162.2 28.9 137.6 0 0.0 0 0.0 0 0.0 0 0.0 8 39
31 31 THR T E E AA - 16 0 -168.3 173.2 -176.5 -112.1 31.4 158.0 16 -2.1 16 -2.8 0 0.0 0 0.0 11 47
32 32 TRP W E E >AA > T - 15 0 -120.8 141.6 179.7 -126.2 21.0 163.5 0 0.0 35 -2.5 0 0.0 36 -0.6 10 40
33 33 ASN N G e 4 > TS+ 0 0 -56.6 -31.2 176.9 69.7 109.9 31.3 14 -2.4 36 -1.3 0 0.0 0 0.0 13 43
34 34 SER S G G 4 3 TS+ 0 0 -60.1 -9.1 -175.8 41.5 104.3 56.7 0 0.0 0 0.0 0 0.0 0 0.0 6 35
35 35 TYR Y G G 4 < TS+ 0 0 -118.1 -10.7 -174.6 89.4 100.1 61.4 32 -2.5 0 0.0 0 0.0 0 0.0 9 47
36 36 LEU L g < < T - 0 0 -92.3 164.6 172.8 -156.0 55.5 110.3 33 -1.3 0 0.0 32 -0.6 0 0.0 12 57
37 37 LYS K E E AC - 45 0 -136.8 141.3 173.1 -148.9 4.9 173.6 45 -2.0 45 -2.1 0 0.0 0 0.0 11 49
38 38 VAL V E E AC - 44 0 -101.7 150.0 172.8 -171.6 15.3 135.4 0 0.0 0 0.0 0 0.0 0 0.0 8 47
39 39 LEU L e - 0 0 -122.1 178.9 173.2 -79.3 35.0 139.5 43 -2.5 0 0.0 0 0.0 0 0.0 9 34
40 40 ASP D S t > TS+ 0 0 -73.1 174.8 -173.8 45.8 112.3 98.2 0 0.0 43 -2.2 0 0.0 0 0.0 5 24
41 41 GLY G T T 3 TS- 0 0 53.0 28.3 -176.6 -79.9 131.9 40.3 0 0.0 0 0.0 0 0.0 0 0.0 5 24
42 42 ASN N T e 3 TS+ 0 0 53.5 22.0 176.6 155.4 86.2 50.9 0 0.0 115 -0.6 0 0.0 0 0.0 10 34
43 43 ARG R E E A D< T - 0 114 -73.4 139.6 -177.8 -168.6 22.0 124.2 40 -2.2 39 -2.5 0 0.0 0 0.0 11 44
44 44 ILE I E E ACD - 38 113 -123.7 167.5 178.6 -152.0 5.1 140.9 113 -2.9 113 -3.0 0 0.0 0 0.0 12 59
45 45 VAL V E E ACD - 37 112 -147.6 146.0 178.5 -161.2 7.1 173.8 37 -2.1 37 -2.0 0 0.0 0 0.0 13 67
46 46 VAL V E E A D - 0 111 -121.4 131.8 173.9 -120.9 28.9 161.9 111 -2.5 111 -2.9 0 0.0 48 -0.8 12 67
47 47 PRO P E E A D - 0 110 -76.9 108.8 173.4 -155.1 26.2 136.5 0 0.0 49 -0.7 0 0.0 0 0.0 12 52
48 48 VAL V E E A D + 0 109 -85.4 111.7 173.6 145.8 36.3 145.0 109 -1.9 108 -2.8 46 -0.8 109 -1.7 10 54
49 49 GLY G S S S+ 0 0 -114.4 -21.1 -175.4 3.5 85.0 58.7 47 -0.7 0 0.0 0 0.0 0 0.0 8 34
50 50 GLY G S S S+ 0 0 -165.1 41.6 174.1 123.7 84.6 100.0 0 0.0 0 0.0 0 0.0 0 0.0 5 29
51 51 MET M h > T + 0 0 -107.9 71.4 -173.3 157.3 30.3 140.5 0 0.0 55 -1.5 0 0.0 0 0.0 8 41
52 52 HIS H H H > T + 0 0 -66.3 -64.9 173.8 42.6 69.1 20.2 0 0.0 56 -2.2 0 0.0 0 0.0 6 36
53 53 LYS K H H > TS+ 0 0 -51.7 -41.1 175.0 54.4 116.0 25.6 0 0.0 57 -2.5 0 0.0 0 0.0 7 34
54 54 THR T H H > TS+ 0 0 -61.5 -38.9 174.1 54.0 103.7 28.1 0 0.0 58 -3.0 0 0.0 0 0.0 12 47
55 55 GLU E H H X TS+ 0 0 -58.8 -50.2 175.4 41.2 114.1 15.6 51 -1.5 59 -2.5 0 0.0 0 0.0 9 45
56 56 ALA A H H X TS+ 0 0 -61.3 -39.3 -176.2 53.7 114.3 30.1 52 -2.2 60 -1.4 0 0.0 0 0.0 9 35
57 57 ASN N H H X TS+ 0 0 -68.1 -42.0 174.4 43.1 111.6 17.6 53 -2.5 61 -3.1 0 0.0 0 0.0 15 35
58 58 VAL V H H < TS+ 0 0 -65.1 -48.1 177.8 56.3 110.9 25.6 54 -3.0 0 0.0 0 0.0 0 0.0 15 45
59 59 ALA A H H < TS+ 0 0 -54.4 -30.2 174.5 36.0 117.4 38.7 55 -2.5 0 0.0 0 0.0 0 0.0 8 34
60 60 ARG R H H < TS+ 0 0 -86.9 -45.9 -176.0 10.5 133.3 29.6 56 -1.4 0 0.0 0 0.0 0 0.0 8 26
61 61 ASP D h < T - 0 0 -141.6 133.1 178.5 -150.3 52.6 177.4 57 -3.1 0 0.0 0 0.0 0 0.0 9 32
62 62 GLU E e + 0 0 -71.7 -16.2 -173.3 121.6 61.9 49.5 0 0.0 89 -3.1 0 0.0 0 0.0 13 39
63 63 ARG R E E A E + 0 88 -59.8 117.1 173.4 163.7 35.4 108.3 0 0.0 21 -2.7 0 0.0 0 0.0 12 42
64 64 VAL V E E ABE - 20 87 -138.9 147.1 173.0 -160.4 27.5 169.3 87 -2.4 87 -2.5 0 0.0 0 0.0 13 50
65 65 LEU L E E ABE - 19 86 -111.2 148.9 -175.0 -162.0 17.2 151.3 19 -2.1 19 -2.8 0 0.0 0 0.0 11 49
66 66 MET M E E ABE - 18 85 -139.4 126.6 174.0 -164.0 9.0 175.4 85 -2.5 85 -2.4 0 0.0 0 0.0 12 60
67 67 THR T E E ABE - 17 84 -108.7 128.0 173.4 -178.9 16.9 167.2 17 -2.4 17 -2.8 0 0.0 0 0.0 11 57
68 68 LEU L E E A E + 0 83 -116.8 164.9 174.4 149.9 9.0 147.6 83 -2.1 83 -1.9 0 0.0 0 0.0 14 61
69 69 GLY G E E A E - 0 82 -169.1 -175.8 174.3 -133.7 27.4 161.7 0 0.0 0 0.0 0 0.0 0 0.0 14 49
70 70 SER S E E A E - 0 81 -147.0 161.9 173.7 -142.1 16.0 164.1 81 -2.1 81 -0.6 0 0.0 0 0.0 14 41
71 71 ARG R S S S+ 0 0 -98.7 -8.1 -178.7 68.9 97.7 74.4 13 -1.8 0 0.0 0 0.0 0 0.0 11 31
72 72 LYS K S S S+ 0 0 -91.1 -8.5 -179.5 54.9 94.9 58.2 13 -0.5 0 0.0 0 0.0 0 0.0 9 30
73 73 VAL V S S S- 0 0 -130.9 133.9 -174.0 -120.2 86.4 173.6 0 0.0 81 -1.1 0 0.0 0 0.0 9 30
74 74 ALA A + 0 0 -79.1 131.4 174.0 154.3 41.0 124.2 0 0.0 0 0.0 0 0.0 0 0.0 10 26
75 75 GLY G - 0 0 -120.5 -140.9 179.5 -65.2 60.3 97.5 78 -1.3 0 0.0 0 0.0 0 0.0 10 27
76 76 ARG R S S S+ 0 0 -83.9 -59.4 180.0 59.7 119.5 24.5 0 0.0 78 -1.3 0 0.0 0 0.0 8 19
77 77 ASN N S S S- 0 0 -79.3 102.9 179.6 -60.5 125.0 129.3 0 0.0 0 0.0 0 0.0 0 0.0 8 21
78 78 GLY G S S S- 0 0 54.2 -168.6 173.9 -31.1 102.1 93.4 76 -1.3 80 -2.2 0 0.0 75 -1.3 6 17
79 79 PRO P S S S+ 0 0 -75.7 64.2 178.0 98.4 115.9 115.3 0 0.0 0 0.0 0 0.0 0 0.0 10 20
80 80 GLY G - 0 0 -154.1 121.1 177.8 -178.7 48.6 153.8 78 -2.2 0 0.0 0 0.0 0 0.0 14 33
81 81 THR T E E AE + 70 0 -118.2 169.6 -174.2 144.2 12.3 139.7 73 -1.1 70 -2.1 70 -0.6 0 0.0 14 38
82 82 GLY G E E AE - 69 0 179.6 -171.8 -173.9 -108.9 32.1 160.2 122 -2.6 121 -1.7 0 0.0 0 0.0 14 48
83 83 PHE F E E AEF - 68 120 -145.3 156.0 173.2 -125.5 16.0 165.0 68 -1.9 68 -2.1 0 0.0 0 0.0 13 45
84 84 LEU L E E AEF + 67 119 -101.4 131.4 -174.0 178.4 38.7 152.1 119 -2.4 119 -2.3 0 0.0 0 0.0 12 43
85 85 ILE I E E AEF - 66 118 -134.3 162.1 173.5 -151.3 17.0 155.9 66 -2.4 66 -2.5 0 0.0 0 0.0 13 45
86 86 ARG R E E AEF + 65 117 -133.3 150.7 175.8 135.7 27.6 166.2 117 -2.2 116 -2.6 0 0.0 117 -1.2 12 43
87 87 GLY G E E AEF - 64 115 -172.0 179.6 174.9 -85.9 51.5 164.1 64 -2.5 64 -2.4 0 0.0 0 0.0 13 43
88 88 SER S E E AEF - 63 114 -101.2 129.0 175.4 -147.5 41.2 153.7 114 -2.0 114 -3.3 0 0.0 0 0.0 11 42
89 89 ALA A E E A F + 0 113 -91.0 161.8 174.0 179.2 16.8 124.1 62 -3.1 0 0.0 0 0.0 0 0.0 12 55
90 90 ALA A E E A F - 0 112 -160.1 121.3 173.5 -133.2 24.4 148.6 112 -2.1 112 -2.7 0 0.0 0 0.0 9 47
91 91 PHE F E E A F - 0 111 -73.9 137.5 176.8 -179.3 31.1 130.5 0 0.0 0 0.0 0 0.0 0 0.0 10 47
92 92 ARG R E E A F - 0 110 -138.3 141.2 173.0 -175.7 33.3 173.4 110 -2.0 110 -2.9 0 0.0 0 0.0 11 37
93 93 THR T S S S+ 0 0 -121.3 37.4 -172.9 59.9 81.0 110.5 0 0.0 0 0.0 0 0.0 0 0.0 8 31
94 94 ASP D S h > TS+ 0 0 -159.2 159.1 173.2 40.1 76.1 161.4 0 0.0 98 -1.0 0 0.0 0 0.0 8 23
95 95 GLY G H H > TS- 0 0 88.4 178.6 176.0 -50.2 99.0 84.0 0 0.0 99 -2.6 0 0.0 0 0.0 7 29
96 96 PRO P H H > TS+ 0 0 -60.6 -18.3 173.3 62.2 133.9 49.8 0 0.0 100 -1.9 0 0.0 0 0.0 6 32
97 97 GLU E H H > TS+ 0 0 -65.8 -64.1 -178.9 36.9 108.8 11.1 0 0.0 101 -1.4 0 0.0 0 0.0 13 37
98 98 PHE F H H X TS+ 0 0 -61.2 -31.3 177.9 52.8 119.0 32.2 94 -1.0 102 -1.4 0 0.0 0 0.0 12 36
99 99 GLU E H H < > TS+ 0 0 -68.6 -60.3 -179.0 44.5 109.9 11.2 95 -2.6 102 -0.7 0 0.0 0 0.0 9 31
100 100 ALA A H H < 3 TS+ 0 0 -61.8 -19.3 173.0 45.3 118.6 48.4 96 -1.9 0 0.0 0 0.0 0 0.0 8 34
101 101 ILE I H H < > TS+ 0 0 -92.6 -18.2 176.8 87.9 88.6 49.9 97 -1.4 104 -2.6 0 0.0 0 0.0 13 38
102 102 ALA A T h < < T + 0 0 -48.6 -28.0 173.5 82.2 68.2 46.7 98 -1.4 0 0.0 99 -0.7 0 0.0 8 29
103 103 ARG R T T 3 TS+ 0 0 -50.7 -23.2 175.4 74.8 82.9 50.1 0 0.0 0 0.0 0 0.0 0 0.0 6 26
104 104 PHE F S t < TS- 0 0 -80.3 178.7 177.9 -149.1 72.5 107.8 101 -2.6 0 0.0 0 0.0 0 0.0 6 29
105 105 LYS K S S S+ 0 0 -137.3 20.3 179.5 52.9 89.3 82.4 0 0.0 0 0.0 0 0.0 0 0.0 5 20
106 106 TRP W S S S+ 0 0 -136.2 8.7 -178.1 125.3 74.2 79.7 0 0.0 0 0.0 0 0.0 0 0.0 5 24
107 107 ALA A + 0 0 -80.9 131.1 173.7 175.6 28.8 130.5 0 0.0 0 0.0 0 0.0 0 0.0 11 34
108 108 ARG R S S S- 0 0 -99.0 -20.9 -176.2 -7.6 73.4 54.3 48 -2.8 0 0.0 0 0.0 0 0.0 9 34
109 109 ALA A E E AD - 48 0 -168.8 161.8 173.1 -110.9 64.7 165.4 48 -1.7 48 -1.9 0 0.0 111 -0.7 11 42
110 110 ALA A E E ADF - 47 92 -103.1 103.5 173.8 -151.4 28.4 164.9 92 -2.9 92 -2.0 0 0.0 112 -1.2 16 48
111 111 LEU L E E ADF - 46 91 -79.2 95.4 179.9 -160.0 20.8 141.6 46 -2.9 46 -2.5 109 -0.7 0 0.0 12 67
112 112 VAL V E E ADF - 45 90 -79.1 131.7 173.7 -160.8 6.1 134.7 90 -2.7 90 -2.1 110 -1.2 0 0.0 13 58
113 113 ILE I E E ADF - 44 89 -117.9 128.5 174.0 -155.4 10.9 171.2 44 -3.0 44 -2.9 0 0.0 115 -1.1 13 60
114 114 THR T E E ADF - 43 88 -99.0 85.9 178.1 -154.7 26.0 146.7 88 -3.3 88 -2.0 0 0.0 0 0.0 10 43
115 115 VAL V E E A F + 0 87 -60.8 151.7 -178.7 174.1 23.5 110.8 113 -1.1 0 0.0 42 -0.6 0 0.0 12 45
116 116 VAL V E E A * + 0 0 -127.5 -55.0 -175.7 10.2 59.8 49.7 86 -2.6 0 0.0 0 0.0 0 0.0 10 33
117 117 SER S E E A F - 0 86 -148.3 141.2 178.6 -173.1 53.6 176.7 86 -1.2 86 -2.2 0 0.0 0 0.0 9 33
118 118 ALA A E E A F - 0 85 -120.6 158.2 173.2 -169.5 5.2 151.9 0 0.0 0 0.0 0 0.0 0 0.0 10 38
119 119 GLU E E E A F - 0 84 -145.9 135.8 178.2 -115.5 32.1 169.7 84 -2.3 84 -2.4 0 0.0 0 0.0 7 28
120 120 GLN Q E E A F + 0 83 -74.8 138.6 -174.2 147.6 50.7 129.9 0 0.0 0 0.0 0 0.0 0 0.0 7 34
121 121 THR T e 0 0 -134.8 -81.0 -179.4 999.9 999.9 60.7 82 -1.7 0 0.0 0 0.0 0 0.0 7 32
122 122 LEU L 0 0 -65.8 999.9 999.9 999.9 999.9 109.4 0 0.0 82 -2.6 0 0.0 0 0.0 10 31
1axj-.pdb
1AXJ BINDING PROTEIN MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand HHHHHHHTS EEEEEE SS EEEEEEGGG EE STTEEEEEESS HHHHHHHHH EEEEEEEESSS SSSS EEEEEEEEEEEESSHHHHHH Kabs/Sand
chirality --++++++++-+-------+-+----+-+--+++----+-+-----+++++++++++++-++----+--++-+-+--+-+--+-+--+---++-+++++ chirality
bends SSSSSSSSS SS SSS SSS SS SSSSSSSS SSS SSSS SSSSSSSS bends
turns TTTTTTTTTT TTTTT TTTT TTTTTTTTTTT TTTTTTT turns
5-turns 5-turns
3-turns >33< >33< >>3<< >33< >3 3-turns
bridge-2 BBBB DDDDDD EEEEEEEE FFFFFFFFFF bridge-2
bridge-1 AAAAAA AAAAAA CC CC BBBB EEEEEEEE bridge-1
sheets AAAAAA AAAAAA AA AAAAAA AAAAAAAA AAAAAAAAAAAA sheets
4-turns >>>>X<<<< >444< >>>>XXX<<<< >>>>X<< 4-turns
summary hHHHHHHHht eEEEEEEe SS EEEEEEeGGgEEetTeEEEEEESShHHHHHHHHHheEEEEEEEESSS SSSS EEEEEEEEEEEEShHHHHHH summary
sequence MLPGTFFEVLKNEGVVAIATQGEDGPHLVNTWNSYLKVLDGNRIVVPVGGMHKTEANVARDERVLMTLGSRKVAGRNGPGTGFLIRGSAAFRTDGPEFEA sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HTTSSS SEEEEEEEEEEEE Kabs/Sand
chirality +++-+++-------++---+ chirality
bends S SSSS S bends
turns TTTT turns
5-turns 5-turns
3-turns ><3< 3-turns
bridge-2 FFFFFF*FFFF bridge-2
bridge-1 DDDDDD bridge-1
sheets AAAAAAAAAAAA sheets
4-turns << 4-turns
summary HhTtSS SEEEEEEEEEEEEe summary
sequence IARFKWARAALVITVVSAEQTL sequence
110 120