Secondary structure calculation program - copyright by David Keith Smith, 1989
1qj8A.pdb
1QJ8 INTEGRAL MEMBRANE PROTEIN MOL_ID: 1; MOL_ID: 1;
Sequence length - 148
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 ALA A 0 0 999.9 145.1 -179.2 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 22
2 A 2 THR T E E AA - 31 0 -137.9 163.3 176.1 -146.5 999.9 164.0 31 -2.1 31 -2.9 0 0.0 0 0.0 9 33
3 A 3 A SER S E E AA - 30 0 -130.6 148.6 176.7 -154.2 4.0 163.1 0 0.0 148 -2.9 0 0.0 0 0.0 10 42
4 A 4 THR T E E AAB - 29 147 -128.4 122.3 178.8 -172.0 8.0 168.0 29 -2.6 29 -2.9 0 0.0 6 -0.5 13 52
5 A 5 VAL V E E AAB + 28 146 -114.2 120.0 -177.4 172.6 12.9 161.7 146 -2.2 146 -1.1 0 0.0 0 0.0 11 42
6 A 6 THR T E E AAB + 27 145 -126.8 159.4 175.2 177.0 7.7 159.4 27 -2.3 27 -2.0 4 -0.5 0 0.0 14 45
7 A 7 GLY G E E AAB + 26 144 -157.1 150.6 179.7 129.0 14.6 176.3 144 -2.5 144 -2.4 0 0.0 0 0.0 12 42
8 A 8 GLY G E E AAB - 25 143 -177.5 -175.1 179.4 -40.1 52.5 171.8 25 -1.9 25 -1.8 0 0.0 0 0.0 11 39
9 A 9 TYR Y E E AAB - 24 142 -68.7 138.4 173.2 -167.2 44.4 112.5 142 -0.9 142 -1.9 0 0.0 0 0.0 11 39
10 A 10 ALA A E E AAB - 23 141 -123.4 144.7 178.1 -168.1 1.2 172.4 23 -1.3 23 -2.5 0 0.0 0 0.0 15 47
11 A 11 GLN Q E E AAB - 22 140 -143.7 123.3 -175.7 -161.4 4.3 170.5 140 -2.4 140 -2.6 0 0.0 0 0.0 13 44
12 A 12 SER S E E AAB - 21 139 -103.9 152.1 177.4 -178.8 9.3 138.3 21 -2.9 21 -1.9 0 0.0 0 0.0 12 52
13 A 13 ASP D E E A*B - 0 138 -148.5 130.9 179.5 -156.0 11.5 169.2 138 -2.3 138 -3.2 0 0.0 0 0.0 11 41
14 A 14 ALA A E E >AAB T - 18 137 -110.2 151.1 175.0 -107.8 28.2 155.4 18 -1.4 18 -0.7 0 0.0 0 0.0 12 41
15 A 15 GLN Q T e 4 TS+ 0 0 -60.2 165.4 -178.9 51.0 97.6 106.6 136 -1.7 0 0.0 0 0.0 0 0.0 8 22
16 A 16 GLY G T T 4 TS- 0 0 77.3 139.5 -176.9 -55.8 123.7 73.2 0 0.0 18 -1.8 0 0.0 0 0.0 5 18
17 A 17 GLN Q T T 4 TS+ 0 0 -60.6 85.6 178.5 129.6 87.7 106.6 0 0.0 0 0.0 0 0.0 0 0.0 5 20
18 A 18 MET M E E T - 0 0 -100.0 155.6 -178.5 -124.9 25.2 138.7 0 0.0 35 -0.9 0 0.0 0 0.0 10 26
33 A 33 ASP D T T 3 TS+ 0 0 -72.2 -25.2 -179.9 44.1 105.9 42.0 0 0.0 0 0.0 0 0.0 0 0.0 6 23
34 A 34 ASN N T T 3 TS+ 0 0 -118.5 43.7 167.5 53.9 105.4 96.8 0 0.0 0 0.0 0 0.0 0 0.0 4 18
35 A 35 SER S t < T - 0 0 -158.2 146.7 178.2 -140.1 63.9 154.8 32 -0.9 0 0.0 0 0.0 0 0.0 7 21
36 A 36 PRO P S e S+ 0 0 -79.9 -11.5 -175.7 89.3 82.6 59.0 0 0.0 72 -2.6 0 0.0 0 0.0 9 28
37 A 37 LEU L E E A D + 0 71 -97.7 130.2 179.7 139.0 50.6 142.4 0 0.0 0 0.0 0 0.0 0 0.0 10 33
38 A 38 GLY G E E A D - 0 70 -143.9 -162.8 -176.6 -98.9 41.3 133.0 70 -2.8 70 -2.0 0 0.0 0 0.0 13 38
39 A 39 A VAL V E E ACD - 30 69 -134.0 153.1 -178.3 -166.6 20.9 159.0 30 -1.9 30 -2.8 0 0.0 0 0.0 11 44
40 A 40 ILE I E E ACD - 29 68 -143.7 136.5 175.9 -162.6 3.1 178.7 68 -2.3 68 -2.0 0 0.0 0 0.0 14 53
41 A 41 GLY G E E ACD - 28 67 -118.7 149.4 -169.9 -159.5 12.4 157.0 28 -2.8 28 -2.3 0 0.0 0 0.0 12 51
42 A 42 SER S E E ACD - 27 66 -139.9 134.0 175.7 -168.0 13.0 175.2 66 -3.2 66 -2.4 0 0.0 0 0.0 12 63
43 A 43 PHE F E E ACD - 26 65 -121.9 122.1 179.8 -179.3 14.5 174.0 26 -3.0 26 -2.4 0 0.0 0 0.0 11 57
44 A 44 THR T E E ACD + 25 64 -124.2 140.8 178.1 174.7 6.1 166.5 64 -2.7 64 -2.9 0 0.0 0 0.0 13 62
45 A 45 TYR Y E E ACD + 24 63 -146.0 126.1 173.2 167.1 4.5 171.0 24 -2.2 24 -2.3 0 0.0 0 0.0 12 52
46 A 46 THR T E E ACD + 23 62 -132.4 159.4 178.2 171.1 4.8 164.9 62 -2.4 62 -3.4 0 0.0 0 0.0 14 47
47 A 47 GLU E E E ACD - 22 61 -161.3 159.5 175.5 -172.0 13.0 171.8 22 -2.0 22 -0.7 0 0.0 0 0.0 11 42
48 A 48 LYS K E E A D - 0 60 -153.6 140.0 176.7 -167.6 6.1 157.4 60 -2.1 60 -2.4 0 0.0 0 0.0 10 36
49 A 49 SER S E E A D - 0 59 -131.1 150.9 -175.3 -173.2 5.3 158.3 0 0.0 0 0.0 0 0.0 0 0.0 8 34
50 A 50 ARG R E E A D - 0 58 -146.5 129.4 177.1 -164.9 11.1 169.1 58 -2.3 58 -2.0 0 0.0 52 -0.5 7 27
51 A 51 THR T E E A D - 0 57 -117.6 118.8 179.6 -149.8 18.8 167.4 0 0.0 0 0.0 0 0.0 0 0.0 8 23
52 A 52 ALA A e > T - 0 0 -78.9 167.6 179.3 -110.0 28.6 105.1 56 -1.8 55 -1.6 50 -0.5 0 0.0 7 16
53 A 53 SER S T T 3 TS+ 0 0 -66.9 -30.7 172.2 64.2 120.3 25.3 0 0.0 0 0.0 0 0.0 0 0.0 5 13
54 A 54 SER S T T 3 TS- 0 0 -62.6 -17.0 179.7 -110.1 121.6 51.1 0 0.0 0 0.0 0 0.0 0 0.0 5 15
55 A 55 GLY G S t < TS+ 0 0 103.0 -16.7 178.4 140.4 73.0 79.5 52 -1.6 0 0.0 0 0.0 0 0.0 9 18
56 A 56 ASP D e - 0 0 -58.9 151.8 -175.5 -161.4 34.0 97.8 0 0.0 52 -1.8 0 0.0 0 0.0 12 23
57 A 57 TYR Y E E ADE - 51 93 -144.8 140.1 -179.3 -172.8 11.5 172.9 93 -1.6 93 -2.6 0 0.0 0 0.0 12 27
58 A 58 ASN N E E ADE - 50 92 -134.0 146.3 176.0 -176.1 2.5 164.0 50 -2.0 50 -2.3 0 0.0 0 0.0 11 36
59 A 59 LYS K E E ADE - 49 91 -146.2 125.0 178.8 -173.8 4.0 154.9 91 -1.9 91 -3.6 0 0.0 0 0.0 11 36
60 A 60 ASN N E E ADE - 48 90 -121.5 134.5 -179.5 -174.5 1.7 160.9 48 -2.4 48 -2.1 0 0.0 0 0.0 11 49
61 A 61 GLN Q E E ADE - 47 89 -130.5 138.2 177.0 -167.2 3.6 176.1 89 -1.7 89 -2.0 0 0.0 0 0.0 11 50
62 A 62 TYR Y E E ADE - 46 88 -129.2 132.4 178.9 -175.3 3.8 168.6 46 -3.4 46 -2.4 0 0.0 0 0.0 12 60
63 A 63 TYR Y E E ADE - 45 87 -123.6 133.3 173.2 -171.6 1.8 173.6 87 -2.3 87 -2.3 0 0.0 0 0.0 11 58
64 A 64 GLY G E E ADE - 44 86 -129.9 126.5 179.3 -177.4 5.2 168.9 44 -2.9 44 -2.7 0 0.0 66 -0.5 14 60
65 A 65 A ILE I E E ADE + 43 85 -120.6 107.2 -174.1 154.6 24.4 167.8 85 -2.6 85 -2.6 0 0.0 0 0.0 12 49
66 A 66 THR T E E ADE + 42 84 -134.1 162.2 176.3 177.3 18.9 157.3 42 -2.4 42 -3.2 64 -0.5 0 0.0 14 45
67 A 67 ALA A E E ADE + 41 83 -159.9 159.9 -177.2 135.7 13.9 168.0 83 -2.3 83 -2.2 0 0.0 0 0.0 12 44
68 A 68 GLY G E E AD - 40 0 178.1 -172.3 -177.1 -42.9 50.9 168.4 40 -2.0 40 -2.3 0 0.0 0 0.0 11 39
69 A 69 PRO P E E AD - 39 0 -78.4 147.8 174.9 -159.6 41.1 117.8 0 0.0 81 -1.8 0 0.0 0 0.0 11 37
70 A 70 ALA A E E ADF - 38 80 -128.4 135.9 -178.1 -158.2 5.3 169.6 38 -2.0 38 -2.8 0 0.0 0 0.0 13 49
71 A 71 TYR Y E E ADF - 37 79 -120.7 127.2 178.5 -142.1 11.0 169.3 79 -3.5 79 -2.5 0 0.0 73 -0.6 10 39
72 A 72 ARG R E E A F - 0 78 -87.0 114.7 -178.6 -177.7 17.4 136.5 36 -2.6 0 0.0 0 0.0 0 0.0 11 41
73 A 73 ILE I E E A * - 0 0 -79.0 -49.8 179.2 -30.3 64.8 30.0 77 -2.1 0 0.0 71 -0.6 0 0.0 9 27
74 A 74 ASN N E E A F> TS- 0 77 -152.2 -171.3 178.4 -65.8 84.5 151.2 77 -1.9 77 -0.9 0 0.0 0 0.0 6 26
75 A 75 ASP D T T 3 TS+ 0 0 -59.7 -23.9 -177.7 31.1 130.4 47.2 0 0.0 0 0.0 0 0.0 0 0.0 7 30
76 A 76 TRP W T e 3 TS+ 0 0 -117.6 6.3 -173.9 52.5 115.1 69.5 0 0.0 116 -1.9 0 0.0 0 0.0 10 30
77 A 77 ALA A E E AFG< T + 74 115 -148.9 142.9 174.8 167.7 46.9 176.0 74 -0.9 73 -2.1 0 0.0 74 -1.9 11 34
78 A 78 SER S E E AFG - 72 114 -147.2 158.2 -179.4 -150.0 16.5 167.6 114 -1.7 114 -2.2 0 0.0 0 0.0 12 46
79 A 79 A ILE I E E AFG - 71 113 -127.7 152.7 177.5 -177.0 15.2 159.5 71 -2.5 71 -3.5 0 0.0 0 0.0 12 42
80 A 80 TYR Y E E AFG - 70 112 -150.6 157.8 177.5 -157.0 16.2 169.4 112 -2.2 112 -2.4 0 0.0 0 0.0 12 46
81 A 81 GLY G E E A G - 0 111 -131.2 140.5 -179.8 -168.9 18.6 167.1 69 -1.8 0 0.0 0 0.0 0 0.0 12 43
82 A 82 VAL V E E A G - 0 110 -133.8 156.7 179.1 -174.3 9.3 161.0 110 -2.6 110 -2.7 0 0.0 0 0.0 13 48
83 A 83 A VAL V E E AEG + 67 109 -142.0 156.3 177.7 100.5 29.7 164.8 67 -2.2 67 -2.3 0 0.0 0 0.0 11 38
84 A 84 GLY G E E AEG - 66 108 166.1 -143.1 -174.3 -34.4 61.5 155.0 108 -2.2 108 -2.3 0 0.0 0 0.0 11 38
85 A 85 A VAL V E E AEG - 65 107 -120.6 148.1 177.5 -160.0 32.5 161.1 65 -2.6 65 -2.6 0 0.0 0 0.0 13 38
86 A 86 GLY G E E AEG - 64 106 -122.8 144.8 -178.7 -162.9 9.7 146.6 106 -2.8 106 -2.9 0 0.0 0 0.0 15 48
87 A 87 TYR Y E E AEG - 63 105 -129.9 133.5 179.0 -167.4 2.2 172.3 63 -2.3 63 -2.3 0 0.0 0 0.0 12 45
88 A 88 GLY G E E AEG - 62 104 -126.0 138.1 177.6 -172.0 4.4 158.6 104 -2.7 104 -1.8 0 0.0 0 0.0 12 50
89 A 89 LYS K E E AEG - 61 103 -127.3 114.9 -175.6 -171.8 8.5 166.9 61 -2.0 61 -1.7 0 0.0 91 -0.5 11 41
90 A 90 A PHE F E E AEG - 60 102 -117.4 115.3 -178.0 -171.3 0.7 165.2 102 -3.2 102 -3.1 0 0.0 0 0.0 11 42
91 A 91 GLN Q E E AEG + 59 101 -107.0 133.2 179.7 177.7 5.4 154.7 59 -3.6 59 -1.9 89 -0.5 0 0.0 11 29
92 A 92 A THR T E E AEG - 58 100 -138.4 137.6 177.0 -170.0 10.4 175.9 100 -2.3 100 -2.4 0 0.0 0 0.0 11 30
93 A 93 THR T E E AEG - 57 99 -127.5 118.5 175.3 -155.5 10.9 162.6 57 -2.6 57 -1.6 0 0.0 95 -0.8 12 25
94 A 94 GLU E E E >A G T - 0 98 -87.4 107.6 -178.6 -78.6 52.5 146.4 98 -3.5 98 -2.4 0 0.0 0 0.0 10 22
95 A 95 TYR Y T T 4 TS+ 0 0 -48.1 140.7 1.8 22.5 109.8 97.0 93 -0.8 0 0.0 0 0.0 0 0.0 9 18
96 A 96 PRO P T T 4 TS- 0 0 -82.1 -40.4 -174.3 -37.0 134.5 152.4 0 0.0 0 0.0 0 0.0 0 0.0 7 16
97 A 97 THR T T T 4 TS+ 0 0 -132.6 13.3 -178.6 124.8 83.3 70.7 0 0.0 99 -0.9 0 0.0 0 0.0 6 16
98 A 98 TYR Y E E TS- 0 0 -136.6 153.7 -174.8 -105.5 97.2 156.8 0 0.0 121 -1.5 0 0.0 0 0.0 7 21
119 A 119 GLU E T T 3 TS+ 0 0 -59.4 -23.0 -177.0 40.4 118.5 42.7 0 0.0 0 0.0 0 0.0 0 0.0 8 29
120 A 120 ASN N T e 3 TS+ 0 0 -107.8 5.4 -179.8 76.5 105.3 70.4 0 0.0 147 -1.3 0 0.0 0 0.0 8 27
121 A 121 A VAL V E E A I< T - 0 146 -118.9 145.0 179.3 -163.5 57.9 159.0 118 -1.5 0 0.0 0 0.0 0 0.0 11 33
122 A 122 ALA A E E A I - 0 145 -130.0 141.8 175.5 -163.3 11.0 168.7 145 -2.8 145 -1.7 0 0.0 0 0.0 15 45
123 A 123 LEU L E E AHI - 115 144 -117.4 122.6 -171.9 -164.0 22.4 171.9 115 -2.6 115 -3.1 0 0.0 0 0.0 13 43
124 A 124 ASP D E E AHI + 114 143 -118.6 134.1 -180.0 176.8 14.7 160.5 143 -3.0 143 -3.3 0 0.0 0 0.0 13 56
125 A 125 PHE F E E AHI + 113 142 -134.9 123.4 177.9 153.3 16.4 173.8 113 -2.7 113 -2.4 0 0.0 0 0.0 11 51
126 A 126 SER S E E AHI - 112 141 -146.5 168.8 177.5 -143.7 31.3 164.6 141 -2.3 141 -2.5 0 0.0 0 0.0 11 57
127 A 127 TYR Y E E AHI - 111 140 -129.5 147.4 179.6 -165.3 15.5 170.9 111 -2.3 111 -1.8 0 0.0 0 0.0 11 56
128 A 128 GLU E E E AHI - 110 139 -135.3 143.9 -179.7 -166.8 1.0 170.2 139 -2.7 139 -3.1 0 0.0 0 0.0 11 64
129 A 129 GLN Q E E AHI + 109 138 -132.8 131.8 177.4 177.8 7.6 174.1 109 -2.8 109 -2.1 0 0.0 0 0.0 11 51
130 A 130 A SER S E E AHI - 108 137 -132.5 152.3 175.7 -151.2 20.2 162.5 137 -2.5 137 -2.6 0 0.0 132 -0.5 14 49
131 A 131 ARG R E E AHI + 107 136 -121.8 107.9 -179.7 179.9 17.7 165.3 107 -1.8 133 -0.7 0 0.0 107 -0.6 12 38
132 A 132 ILE I E E A I> T - 0 135 -113.8 110.5 -174.3 -48.0 67.9 160.5 135 -2.5 135 -1.7 130 -0.5 134 -0.5 14 38
133 A 133 ARG R T T 3 TS- 0 0 61.2 -112.4 179.5 -27.6 123.5 123.1 131 -0.7 0 0.0 0 0.0 0 0.0 7 25
134 A 134 SER S T T 3 TS+ 0 0 -108.1 -9.3 -178.7 98.1 116.4 48.4 132 -0.5 0 0.0 0 0.0 0 0.0 5 26
135 A 135 VAL V E E A I< T - 0 132 -84.3 135.7 179.5 -149.0 59.8 121.4 132 -1.7 132 -2.5 0 0.0 137 -0.6 9 35
136 A 136 ASP D E E A I - 0 131 -102.3 115.4 -177.5 -164.1 13.2 155.2 0 0.0 15 -1.7 0 0.0 138 -0.5 10 42
137 A 137 VAL V E E ABI - 14 130 -104.8 124.6 177.1 -169.4 3.5 156.7 130 -2.6 130 -2.5 135 -0.6 0 0.0 12 54
138 A 138 GLY G E E ABI - 13 129 -112.1 137.9 -178.0 -171.2 5.2 158.4 13 -3.2 13 -2.3 136 -0.5 0 0.0 11 56
139 A 139 THR T E E ABI - 12 128 -131.6 127.0 178.6 -156.2 10.4 173.6 128 -3.1 128 -2.7 0 0.0 0 0.0 11 60
140 A 140 TRP W E E ABI - 11 127 -100.0 146.5 -176.9 -166.0 15.4 144.9 11 -2.6 11 -2.4 0 0.0 0 0.0 11 50
141 A 141 ILE I E E ABI - 10 126 -134.4 137.0 174.2 -179.2 17.2 170.3 126 -2.5 126 -2.3 0 0.0 0 0.0 14 53
142 A 142 ALA A E E ABI + 9 125 -134.5 114.8 -177.2 163.8 23.8 168.0 9 -1.9 9 -0.9 0 0.0 0 0.0 12 41
143 A 143 GLY G E E ABI - 8 124 -128.2 174.4 178.7 -158.9 21.7 143.6 124 -3.3 124 -3.0 0 0.0 0 0.0 13 45
144 A 144 A VAL V E E ABI + 7 123 -146.4 157.5 178.9 128.9 25.4 164.1 7 -2.4 7 -2.5 0 0.0 0 0.0 11 40
145 A 145 GLY G E E ABI - 6 122 178.6 -166.9 -179.6 -69.5 45.3 164.6 122 -1.7 122 -2.8 0 0.0 0 0.0 11 38
146 A 146 TYR Y E E ABI - 5 121 -115.5 152.8 173.8 -145.8 20.3 153.2 5 -1.1 5 -2.2 0 0.0 0 0.0 10 30
147 A 147 ARG R E E AB 4 0 -110.9 130.2 -178.3 999.9 999.9 152.8 120 -1.3 0 0.0 0 0.0 0 0.0 11 39
148 A 148 PHE F e 0 0 -149.5 999.9 999.9 999.9 999.9 61.0 3 -2.9 0 0.0 0 0.0 0 0.0 6 23
1qj8A.pdb
1QJ8 INTEGRAL MEMBRANE PROTEIN MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEEEEEEEEETTTEEEEEEEEEEEEEE TT SEEEEEEEEEEEEEEE TTS EEEEEEEEEEEEEEEEEETTEEEEEEEEEEEEEEEEEETTTEEE Kabs/Sand
chirality ---+++-------+-+----+-------+--++-++------+++------+-+---------+++-------+++-----+-------+---+-+-+- chirality
bends SSS SS S SSS SSS SSS bends
turns TTTTT TTTT TTTT TTTT TTTTT turns
5-turns 5-turns
3-turns >33< >33< >33< 3-turns
bridge-2 BBBBBBBBBBB CCCCCCCCC DDDDDDDDDDDDDDD EEEEEEEEEEE FFF*F GGGGGGGGGGGGGGGGGG bridge-2
bridge-1 AAAAAAAAAAA*A A**AAAAAAAAAAA CCCCCCCCC DDDDDDDDDDDDDDD FFFF EEEEEEEEEEE GGG bridge-1
sheets AAAAAAAAAAAAA AAAAAAAAAAAAAA AAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAA AAA sheets
4-turns >444< >444< 4-turns
summary EEEEEEEEEEEEEeTTEEEEEEEEEEEEEEtTTteEEEEEEEEEEEEEEEeTTteEEEEEEEEEEEEEEEEEETeEEEEEEEEEEEEEEEEEETTTEEE summary
sequence ATSTVTGGYAQSDAQGQMNKMGGFNLKYRYEEDNSPLGVIGSFTYTEKSRTASSGDYNKNQYYGITAGPAYRINDWASIYGVVGVGYGKFQTTEYPTYKN sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEEEEEEEEEEEEE SSTTEEEEEEEEEEEETTEEEEEEEEEEEEE Kabs/Sand
chirality -++-+--++-+----++-++---++---+-+--+-------+-+-- chirality
bends SSSS SS bends
turns TTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< 3-turns
bridge-2 HHHHHHHHH IIIIIIIIIIII IIIIIIIIIIII bridge-2
bridge-1 GGGGGGGGGGGGGGG HHHHHHHHH BBBBBBBBBBB bridge-1
sheets AAAAAAAAAAAAAAA AAAAAAAAAAAA AAAAAAAAAAAAA sheets
4-turns 4-turns
summary EEEEEEEEEEEEEEEeStTeEEEEEEEEEEEETTEEEEEEEEEEEEEe summary
sequence DTSDYGFSYGAGLQFNPMENVALDFSYEQSRIRSVDVGTWIAGVGYRF sequence
110 120 130 140