Secondary structure calculation program - copyright by David Keith Smith, 1989
1nkr-.pdb
1NKR INHIBITORY RECEPTOR MOL_ID: 1; MOL_ID: 1;
Sequence length - 195
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 6 ARG R 0 0 999.9 140.7 -178.7 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 29
2 7 LYS K - 0 0 -73.1 135.5 178.0 -139.4 999.9 112.3 0 0.0 0 0.0 0 0.0 0 0.0 11 38
3 8 PRO P - 0 0 -77.4 -178.5 176.3 -102.3 26.0 97.4 0 0.0 0 0.0 0 0.0 0 0.0 15 47
4 9 SER S E E AA - 24 0 -106.2 153.6 179.9 -158.6 28.0 144.7 24 -3.3 24 -2.2 0 0.0 0 0.0 10 45
5 10 LEU L E E AA + 23 0 -137.1 121.0 -179.4 165.0 17.5 168.2 0 0.0 0 0.0 0 0.0 0 0.0 14 54
6 11 LEU L E E AA - 22 0 -136.9 153.8 179.6 -133.8 28.0 162.8 22 -2.3 22 -3.2 0 0.0 0 0.0 10 49
7 12 ALA A E E AA - 21 0 -109.0 137.5 179.6 -114.2 30.9 152.7 0 0.0 0 0.0 0 0.0 0 0.0 11 49
8 13 HIS H E E AA S- 20 0 -117.1 123.8 0.0 -2.3 99.5 167.7 20 -3.0 20 -2.4 0 0.0 0 0.0 9 35
9 14 PRO P S S S- 0 0 -77.3 -13.6 -179.0 -55.1 135.3 173.8 0 0.0 0 0.0 0 0.0 0 0.0 6 32
10 15 GLY G - 0 0 -177.3 167.0 -179.4 -99.5 42.1 164.4 0 0.0 0 0.0 0 0.0 0 0.0 8 43
11 16 PRO P S e S+ 0 0 -77.2 -14.7 -178.5 81.1 98.0 53.7 0 0.0 95 -2.2 0 0.0 13 -0.9 12 59
12 17 LEU L E E Bb - 95 0 -98.2 105.0 -174.0 -175.9 69.2 147.9 0 0.0 0 0.0 0 0.0 0 0.0 8 59
13 18 VAL V E E Bb - 96 0 -110.2 137.0 177.8 -126.3 24.5 147.8 95 -3.1 97 -2.3 11 -0.9 0 0.0 13 45
14 19 LYS K E E Bb > T - 97 0 -76.8 149.3 180.0 -80.8 50.5 118.8 0 0.0 17 -2.3 0 0.0 0 0.0 10 39
15 20 SER S T e 3 TS+ 0 0 -50.7 130.8 -179.8 2.3 113.6 102.2 97 -0.9 0 0.0 0 0.0 0 0.0 11 33
16 21 GLU E T T 3 TS+ 0 0 67.7 5.6 178.0 118.5 104.0 61.9 64 -2.9 0 0.0 0 0.0 0 0.0 8 27
17 22 GLU E t < T - 0 0 -92.3 175.2 -178.4 -96.7 66.2 114.7 14 -2.3 64 -2.3 0 0.0 0 0.0 9 31
18 23 THR T + 0 0 -98.6 156.2 177.3 171.1 36.6 128.2 0 0.0 0 0.0 0 0.0 0 0.0 10 33
19 24 VAL V E E A C - 0 61 -154.1 143.8 178.5 -151.3 17.0 166.3 61 -1.7 61 -2.9 0 0.0 0 0.0 14 39
20 25 ILE I E E AAC - 8 60 -124.7 127.6 178.6 -152.6 7.7 171.7 8 -2.4 8 -3.0 0 0.0 0 0.0 11 44
21 26 LEU L E E AAC - 7 59 -98.1 135.1 -179.4 -163.5 14.2 145.9 59 -3.0 59 -2.7 0 0.0 0 0.0 11 56
22 27 GLN Q E E AAC - 6 58 -129.6 130.3 178.0 -162.5 11.7 168.0 6 -3.2 6 -2.3 0 0.0 0 0.0 12 54
23 28 CYS C E E AAC + 5 57 -99.9 136.5 177.2 167.6 23.9 145.6 57 -3.0 57 -2.4 0 0.0 0 0.0 14 59
24 29 TRP W E E AAC + 4 56 -156.5 149.7 -178.9 172.7 15.3 170.6 4 -2.2 4 -3.3 0 0.0 0 0.0 11 51
25 30 SER S E E A C - 0 55 -151.6 140.9 176.5 -134.3 38.3 171.5 55 -2.2 55 -2.0 0 0.0 0 0.0 13 44
26 31 ASP D S S S+ 0 0 -73.9 -0.4 176.5 90.8 93.6 57.4 0 0.0 0 0.0 0 0.0 0 0.0 7 32
27 32 VAL V S S S- 0 0 -90.4 134.9 -177.7 -116.7 94.3 141.3 0 0.0 29 -2.1 0 0.0 0 0.0 7 36
28 33 MET M - 0 0 -77.1 75.2 179.5 -179.6 41.3 116.6 0 0.0 0 0.0 0 0.0 0 0.0 9 35
29 34 PHE F - 0 0 -76.2 144.0 -179.9 -153.7 24.1 120.9 27 -2.1 0 0.0 0 0.0 0 0.0 11 46
30 35 GLU E S e S+ 0 0 -82.5 -36.5 179.7 10.4 80.1 34.7 77 -1.7 48 -3.0 0 0.0 0 0.0 12 41
31 36 HIS H E E BDE - 77 47 -141.4 158.5 176.8 -149.1 64.1 163.6 77 -1.8 77 -2.8 0 0.0 0 0.0 12 50
32 37 PHE F E E BDE - 76 46 -126.9 147.1 176.6 -144.6 10.3 161.4 46 -2.6 46 -3.5 0 0.0 34 -0.6 15 53
33 38 LEU L E E BDE - 75 45 -113.5 118.4 179.2 -161.1 12.5 166.3 75 -3.0 75 -2.3 0 0.0 35 -0.7 12 55
34 39 LEU L E E BDE - 74 44 -104.3 114.5 -177.4 -166.3 11.6 154.5 44 -2.9 44 -3.1 32 -0.6 0 0.0 13 56
35 40 HIS H E E BDE - 73 43 -107.6 129.4 178.3 -165.2 6.8 150.2 73 -3.3 73 -2.0 33 -0.7 0 0.0 11 49
36 41 ARG R E E BDE - 72 42 -117.5 131.4 176.3 -165.9 5.6 162.4 42 -3.3 42 -1.8 0 0.0 38 -0.5 12 45
37 42 GLU E E E BD + 71 0 -109.6 118.6 -179.3 85.2 50.7 164.7 71 -2.6 71 -2.8 0 0.0 0 0.0 10 32
38 43 GLY G S S S- 0 0 178.2 -159.5 -180.0 -36.7 96.6 161.2 36 -0.5 0 0.0 0 0.0 0 0.0 10 32
39 44 MET M S S S+ 0 0 -52.2 -45.6 179.1 34.5 137.5 24.2 0 0.0 41 -0.7 0 0.0 0 0.0 8 27
40 45 PHE F S S S- 0 0 -112.5 94.5 178.8 -155.5 86.7 150.2 0 0.0 0 0.0 0 0.0 0 0.0 8 25
41 46 ASN N + 0 0 -70.0 141.7 179.5 156.0 27.0 117.8 39 -0.7 0 0.0 0 0.0 0 0.0 8 25
42 47 ASP D E E BE - 36 0 -162.6 155.2 176.9 -151.1 34.6 170.8 36 -1.8 36 -3.3 0 0.0 0 0.0 7 26
43 48 THR T E E BE - 35 0 -134.0 122.1 -178.9 -162.7 18.8 170.1 0 0.0 0 0.0 0 0.0 0 0.0 8 36
44 49 LEU L E E BE - 34 0 -108.4 136.7 177.8 -140.9 13.0 152.3 34 -3.1 34 -2.9 0 0.0 46 -0.6 7 38
45 50 ARG R E E BE - 33 0 -98.3 120.1 -179.0 -170.1 24.4 149.8 0 0.0 0 0.0 0 0.0 0 0.0 8 39
46 51 LEU L E E BE - 32 0 -110.0 143.9 179.4 -120.2 23.3 147.4 32 -3.5 32 -2.6 44 -0.6 0 0.0 11 41
47 52 ILE I E E BE - 31 0 -82.1 130.1 179.1 -123.9 31.1 134.4 0 0.0 0 0.0 0 0.0 0 0.0 8 36
48 53 GLY G e - 0 0 -77.2 129.8 177.8 -153.3 21.0 128.1 30 -3.0 0 0.0 0 0.0 0 0.0 12 40
49 54 GLU E E E AF - 56 0 -98.8 135.6 178.8 -133.9 13.2 149.3 56 -3.5 56 -2.8 0 0.0 51 -0.6 8 31
50 55 HIS H E E AF - 55 0 -96.6 122.3 -179.3 -178.7 23.1 144.9 0 0.0 0 0.0 0 0.0 0 0.0 9 27
51 56 HIS H E E AF > T - 54 0 -119.3 82.7 177.7 -62.7 62.9 140.7 54 -3.7 54 -0.9 49 -0.6 0 0.0 7 21
52 57 ASP D T T 3 TS- 0 0 42.2 73.8 178.3 -13.5 123.6 24.8 0 0.0 0 0.0 0 0.0 0 0.0 4 15
53 58 GLY G T T 3 TS+ 0 0 94.7 -16.8 -178.9 86.6 125.2 76.6 0 0.0 0 0.0 0 0.0 0 0.0 6 17
54 59 VAL V E E A F< T - 0 51 -120.7 145.4 176.8 -156.9 57.8 155.7 51 -0.9 51 -3.7 0 0.0 0 0.0 11 27
55 60 SER S E E ACF + 25 50 -118.1 129.7 -179.8 162.9 28.9 167.4 25 -2.0 25 -2.2 0 0.0 0 0.0 15 38
56 61 LYS K E E ACF - 24 49 -148.1 161.0 179.5 -163.2 24.0 170.5 49 -2.8 49 -3.5 0 0.0 0 0.0 12 44
57 62 ALA A E E AC - 23 0 -146.8 138.8 -179.4 -145.8 13.0 174.6 23 -2.4 23 -3.0 0 0.0 0 0.0 13 49
58 63 ASN N E E AC - 22 0 -107.5 148.6 174.3 -165.3 8.6 142.9 0 0.0 0 0.0 0 0.0 0 0.0 9 46
59 64 PHE F E E AC - 21 0 -128.5 107.4 -177.2 -156.1 24.6 164.7 21 -2.7 21 -3.0 0 0.0 0 0.0 8 48
60 65 SER S E E AC - 20 0 -97.2 138.3 179.4 -160.7 12.6 136.6 0 0.0 62 -0.6 0 0.0 0 0.0 8 37
61 66 ILE I E E AC - 19 0 -115.6 110.6 -179.9 -177.1 6.6 161.6 19 -2.9 19 -1.7 0 0.0 0 0.0 8 38
62 67 SER S S S S+ 0 0 -71.7 -46.1 -179.1 19.1 80.4 23.2 60 -0.6 0 0.0 0 0.0 0 0.0 8 27
63 68 ARG R S S S- 0 0 -131.3 105.9 -179.2 -132.3 84.6 159.4 0 0.0 0 0.0 0 0.0 0 0.0 8 27
64 69 MET M + 0 0 -62.8 117.7 -179.9 171.7 35.7 114.7 17 -2.3 16 -2.9 0 0.0 0 0.0 15 39
65 70 THR T g > T - 0 0 -125.8 159.0 -178.8 -105.4 47.9 149.7 0 0.0 68 -2.1 0 0.0 0 0.0 9 37
66 71 GLN Q G G > TS+ 0 0 -58.0 -25.0 178.7 67.7 114.6 38.0 0 0.0 69 -1.3 0 0.0 0 0.0 9 43
67 72 ASP D G G 3 TS+ 0 0 -68.8 -14.0 179.8 46.6 102.9 48.7 0 0.0 0 0.0 0 0.0 0 0.0 7 38
68 73 LEU L G G < TS+ 0 0 -106.3 3.9 179.6 102.4 91.1 69.7 65 -2.1 0 0.0 0 0.0 0 0.0 9 47
69 74 ALA A g < T + 0 0 -89.0 145.0 -179.9 80.8 51.3 130.8 66 -1.3 0 0.0 0 0.0 0 0.0 15 53
70 75 GLY G E E B G S- 0 94 155.7 -170.0 179.6 -41.7 81.6 166.3 94 -1.9 94 -2.8 0 0.0 72 -0.6 12 51
71 76 THR T E E BDG - 37 93 -96.5 121.4 -179.1 -163.3 54.8 145.7 37 -2.8 37 -2.6 0 0.0 0 0.0 11 47
72 77 TYR Y E E BDG + 36 92 -107.3 148.3 176.3 177.5 12.9 142.3 92 -2.9 92 -2.4 70 -0.6 0 0.0 12 60
73 78 ARG R E E BD - 35 0 -143.9 144.0 179.1 -144.7 16.1 171.3 35 -2.0 35 -3.3 0 0.0 0 0.0 13 53
74 79 CYS C E E BD - 34 0 -114.8 143.7 178.0 -169.4 10.2 152.4 0 0.0 89 -2.2 0 0.0 0 0.0 16 56
75 80 TYR Y E E BD - 33 0 -126.6 144.2 177.7 -141.8 13.7 165.9 33 -2.3 33 -3.0 0 0.0 0 0.0 14 55
76 81 GLY G E E BD + 32 0 -101.9 152.2 175.9 179.2 24.3 140.2 0 0.0 86 -2.5 0 0.0 0 0.0 15 50
77 82 SER S E E BD - 31 0 -148.0 165.7 178.0 -147.4 20.5 167.0 31 -2.8 31 -1.8 0 0.0 30 -1.7 14 44
78 83 VAL V B B A > T - 81 0 -132.2 145.8 -176.5 -129.2 22.3 167.3 81 -0.5 81 -1.2 0 0.0 0 0.0 10 35
79 84 THR T T T 3 TS+ 0 0 -69.9 -22.7 179.2 67.0 102.7 43.1 0 0.0 0 0.0 0 0.0 0 0.0 6 22
80 85 HIS H T T 3 TS+ 0 0 -73.0 -8.3 177.3 39.0 112.4 51.7 0 0.0 0 0.0 0 0.0 0 0.0 4 14
81 86 SER S B B A X TS+ 78 0 -135.8 72.2 -179.5 164.2 73.6 131.1 78 -1.2 84 -1.1 0 0.0 78 -0.5 8 18
82 87 PRO P T T 3 TS+ 0 0 -63.3 -29.2 -176.4 50.3 72.6 39.1 0 0.0 0 0.0 0 0.0 0 0.0 8 18
83 88 TYR Y T T 3 TS+ 0 0 -99.8 18.0 179.3 64.9 103.3 78.6 0 0.0 0 0.0 0 0.0 0 0.0 4 17
84 89 GLN Q t < T - 0 0 -135.6 147.4 177.0 -171.4 59.7 165.5 81 -1.1 0 0.0 0 0.0 0 0.0 6 22
85 90 VAL V - 0 0 -134.2 168.7 179.0 -91.8 29.8 152.2 0 0.0 0 0.0 0 0.0 0 0.0 10 35
86 91 SER S - 0 0 -68.4 174.0 176.1 -82.0 55.5 95.0 76 -2.5 0 0.0 0 0.0 0 0.0 10 38
87 92 ALA A - 0 0 -72.7 155.8 -179.9 -90.0 64.7 118.3 0 0.0 0 0.0 0 0.0 0 0.0 9 31
88 93 PRO P - 0 0 -72.3 148.1 175.7 -115.9 34.1 111.6 0 0.0 0 0.0 0 0.0 0 0.0 10 37
89 94 SER S - 0 0 -68.2 165.9 176.3 -79.2 52.3 106.0 74 -2.2 0 0.0 0 0.0 0 0.0 11 42
90 95 ASP D - 0 0 -63.8 151.4 -179.4 -95.2 62.8 113.8 0 0.0 0 0.0 0 0.0 0 0.0 8 37
91 96 PRO P - 0 0 -70.3 151.3 178.9 -160.0 36.8 107.7 0 0.0 0 0.0 0 0.0 0 0.0 8 41
92 97 LEU L E E BG - 72 0 -136.4 116.7 179.3 -144.3 9.2 165.1 72 -2.4 72 -2.9 0 0.0 94 -0.6 11 50
93 98 ASP D E E BG - 71 0 -85.7 117.9 177.3 -158.8 8.4 136.8 0 0.0 95 -0.7 0 0.0 0 0.0 11 56
94 99 ILE I E E BG - 70 0 -97.4 115.5 -175.5 -178.2 23.3 152.0 70 -2.8 70 -1.9 92 -0.6 0 0.0 14 63
95 100 VAL V E E Bb - 12 0 -118.8 150.5 176.5 -129.6 29.8 147.6 11 -2.2 13 -3.1 93 -0.7 97 -0.6 12 65
96 101 ILE I E E Bbb - 13 182 -100.6 120.5 179.6 -179.2 36.5 154.1 181 -2.8 183 -3.5 0 0.0 0 0.0 16 54
97 102 ILE I E E Bb + 14 0 -112.2 174.1 178.2 55.3 48.6 126.5 13 -2.3 15 -0.9 95 -0.6 0 0.0 13 52
98 103 GLY G + 0 0 79.7 14.6 -178.9 118.6 68.8 53.6 184 -1.8 0 0.0 0 0.0 0 0.0 12 41
99 104 LEU L S S S+ 0 0 -87.2 -13.5 -177.4 26.8 72.0 55.7 183 -2.2 0 0.0 0 0.0 0 0.0 11 37
100 105 TYR Y S S S- 0 0 -144.7 170.1 179.7 -60.9 100.3 155.7 0 0.0 185 -2.7 0 0.0 0 0.0 8 39
101 106 GLU E - 0 0 -55.2 131.9 179.6 -108.0 60.0 104.6 0 0.0 0 0.0 0 0.0 0 0.0 8 37
102 107 LYS K - 0 0 -64.9 138.5 179.2 -134.4 32.8 108.9 0 0.0 0 0.0 0 0.0 0 0.0 13 44
103 108 PRO P - 0 0 -81.7 -179.0 178.7 -104.5 21.0 103.5 0 0.0 0 0.0 0 0.0 0 0.0 14 51
104 109 SER S E E CH - 124 0 -107.7 142.5 179.7 -158.3 27.2 149.6 124 -3.4 124 -2.7 0 0.0 0 0.0 11 47
105 110 LEU L E E CH + 123 0 -125.8 123.1 179.3 167.1 17.7 169.3 0 0.0 0 0.0 0 0.0 0 0.0 14 53
106 111 SER S E E CH - 122 0 -134.4 158.6 -179.1 -133.2 23.9 160.1 122 -2.2 122 -3.0 0 0.0 0 0.0 10 46
107 112 ALA A E E CH - 121 0 -115.3 142.1 177.1 -122.6 20.3 153.1 0 0.0 0 0.0 0 0.0 0 0.0 10 44
108 113 GLN Q E E CH S+ 120 0 -127.7 133.5 -0.3 6.2 97.0 172.8 120 -2.6 120 -2.7 0 0.0 0 0.0 9 35
109 114 PRO P S S S- 0 0 -64.5 -26.3 -178.8 -68.0 133.9 165.1 0 0.0 0 0.0 0 0.0 0 0.0 8 29
110 115 GLY G - 0 0 -177.1 174.1 -179.8 -92.7 41.1 162.1 0 0.0 0 0.0 0 0.0 0 0.0 8 35
111 116 PRO P S e S+ 0 0 -81.2 -12.0 -179.0 61.1 108.2 56.4 0 0.0 193 -3.0 0 0.0 113 -0.5 11 41
112 117 THR T E E Di S+ 193 0 -122.7 107.3 -176.5 154.0 72.6 159.7 0 0.0 0 0.0 0 0.0 0 0.0 8 30
113 118 VAL V E E Di - 194 0 -132.1 168.2 176.9 -104.7 44.0 145.9 193 -2.8 195 -2.5 111 -0.5 0 0.0 12 30
114 119 LEU L E E Di > T - 195 0 -86.3 150.6 177.4 -83.2 58.1 127.3 0 0.0 117 -2.1 0 0.0 0 0.0 8 25
115 120 ALA A T e 3 TS+ 0 0 -53.5 139.4 -179.7 29.3 117.9 104.9 195 -3.3 0 0.0 0 0.0 0 0.0 10 23
116 121 GLY G T T 3 TS+ 0 0 96.4 -22.9 180.0 131.9 81.8 83.2 164 -2.3 0 0.0 0 0.0 0 0.0 7 24
117 122 GLU E e < T - 0 0 -66.0 137.9 -178.6 -116.5 64.7 115.7 114 -2.1 164 -2.5 0 0.0 119 -0.9 9 26
118 123 ASN N E E C J - 0 163 -81.4 105.8 -178.1 -167.1 38.3 132.1 0 0.0 0 0.0 0 0.0 0 0.0 10 30
119 124 VAL V E E C J - 0 162 -98.5 141.7 176.3 -172.4 11.8 135.6 162 -1.5 161 -3.0 117 -0.9 162 -0.9 13 39
120 125 THR T E E CHJ - 108 160 -131.7 135.4 179.2 -152.9 10.6 177.1 108 -2.7 108 -2.6 0 0.0 122 -0.5 12 50
121 126 LEU L E E CHJ - 107 159 -109.3 128.6 -178.3 -156.0 13.4 160.0 159 -2.6 159 -3.6 0 0.0 0 0.0 12 56
122 127 SER S E E CHJ - 106 158 -110.5 131.1 178.4 -159.2 4.8 155.5 106 -3.0 106 -2.2 120 -0.5 124 -0.5 13 56
123 128 CYS C E E CHJ + 105 157 -108.1 125.6 -177.1 169.9 24.6 158.3 157 -3.0 157 -2.1 0 0.0 0 0.0 15 60
124 129 SER S E E CHJ + 104 156 -140.5 158.5 179.0 159.2 13.4 163.0 104 -2.7 104 -3.4 122 -0.5 0 0.0 11 54
125 130 SER S E E C J - 0 155 -165.6 162.5 176.3 -126.5 44.1 169.6 155 -1.9 155 -2.8 0 0.0 0 0.0 12 46
126 131 ARG R S S S+ 0 0 -88.8 -14.9 177.5 93.4 89.8 55.0 0 0.0 0 0.0 0 0.0 0 0.0 7 34
127 132 SER S S S S- 0 0 -76.8 141.7 -177.4 -116.3 91.1 127.6 0 0.0 129 -1.9 0 0.0 0 0.0 7 40
128 133 SER S + 0 0 -78.3 52.2 178.4 173.3 46.0 103.8 0 0.0 0 0.0 0 0.0 0 0.0 8 37
129 134 TYR Y - 0 0 -56.3 147.2 179.3 -154.6 25.4 102.3 127 -1.9 0 0.0 0 0.0 0 0.0 11 52
130 135 ASP D S e S+ 0 0 -96.0 -25.2 -177.7 24.3 76.1 46.1 175 -2.5 147 -2.3 0 0.0 0 0.0 10 42
131 136 MET M E E DKL - 175 146 -141.0 148.8 175.4 -150.5 64.2 170.5 175 -2.0 175 -2.2 0 0.0 0 0.0 13 52
132 137 TYR Y E E DKL - 174 145 -120.0 148.9 -179.3 -154.8 9.2 156.5 145 -3.0 145 -2.1 0 0.0 0 0.0 16 62
133 138 HIS H E E DKL - 173 144 -125.9 129.6 -178.9 -153.4 4.6 172.2 173 -2.7 173 -2.1 0 0.0 135 -0.5 12 67
134 139 LEU L E E DKL - 172 143 -109.6 123.6 -178.8 -168.3 10.1 156.2 143 -2.6 143 -2.3 0 0.0 0 0.0 12 62
135 140 SER S E E DK - 171 0 -113.7 131.9 178.8 -161.8 5.2 157.0 171 -3.4 171 -2.5 133 -0.5 0 0.0 11 57
136 141 ARG R E E DK > T - 170 0 -113.4 127.3 -178.7 -105.4 33.7 162.5 0 0.0 139 -2.4 0 0.0 0 0.0 10 43
137 142 GLU E T e 3 TS+ 0 0 -53.5 133.1 179.5 8.0 102.6 101.2 169 -3.0 0 0.0 0 0.0 0 0.0 7 30
138 143 GLY G T T 3 TS+ 0 0 75.8 1.4 179.0 112.5 103.0 61.1 0 0.0 0 0.0 0 0.0 0 0.0 4 27
139 144 GLU E t < T - 0 0 -111.1 131.4 -176.1 -140.7 61.7 159.8 136 -2.4 0 0.0 0 0.0 0 0.0 7 28
140 145 ALA A S S S+ 0 0 -56.8 -56.3 -175.8 49.2 72.4 31.5 0 0.0 142 -0.6 0 0.0 0 0.0 4 34
141 146 HIS H S S S- 0 0 -106.7 126.2 179.0 -132.6 72.6 147.5 0 0.0 0 0.0 0 0.0 0 0.0 7 35
142 147 GLU E - 0 0 -65.4 141.0 177.4 -132.6 20.5 110.3 140 -0.6 0 0.0 0 0.0 0 0.0 9 49
143 148 ARG R E E DL - 134 0 -90.3 156.2 178.6 -157.8 24.3 127.8 134 -2.3 134 -2.6 0 0.0 0 0.0 7 41
144 149 ARG R E E DL + 133 0 -140.2 150.9 179.1 174.6 16.6 170.9 0 0.0 0 0.0 0 0.0 0 0.0 8 45
145 150 LEU L E E DL - 132 0 -150.1 145.0 178.2 -106.4 35.5 171.4 132 -2.1 132 -3.0 0 0.0 0 0.0 10 40
146 151 PRO P E E DL - 131 0 -70.7 146.8 179.4 -104.8 45.0 116.4 0 0.0 0 0.0 0 0.0 0 0.0 8 40
147 152 ALA A e - 0 0 -71.9 146.0 179.8 -113.1 37.6 116.7 130 -2.3 0 0.0 0 0.0 0 0.0 11 43
148 153 GLY G E E CM - 156 0 -77.9 153.7 -179.3 -76.5 46.5 118.7 156 -3.2 156 -0.6 0 0.0 0 0.0 8 33
149 154 PRO P E E C* - 0 0 -49.5 143.5 179.8 -83.4 66.3 95.9 0 0.0 0 0.0 0 0.0 0 0.0 6 25
150 155 LYS K E E C* - 0 0 -52.6 120.7 177.9 -155.2 37.0 108.6 0 0.0 152 -1.0 0 0.0 0 0.0 9 23
151 156 VAL V E E CM > TS- 154 0 -100.0 62.9 179.5 -63.9 70.0 123.6 154 -2.3 154 -0.5 0 0.0 0 0.0 7 21
152 157 ASN N T T 3 TS- 0 0 50.1 84.1 179.2 -5.2 122.4 11.7 150 -1.0 0 0.0 0 0.0 0 0.0 4 15
153 158 GLY G T T 3 TS+ 0 0 105.7 -43.5 -176.3 83.6 117.9 106.0 0 0.0 0 0.0 0 0.0 0 0.0 6 20
154 159 THR T E E C M< T - 0 151 -104.5 139.8 176.9 -165.5 50.9 138.4 151 -0.5 151 -2.3 0 0.0 0 0.0 11 30
155 160 PHE F E E CJ* + 125 0 -116.0 127.4 -174.9 164.9 29.8 169.3 125 -2.8 125 -1.9 0 0.0 0 0.0 15 39
156 161 GLN Q E E CJM - 124 148 -150.3 152.1 176.8 -157.1 32.0 172.6 148 -0.6 148 -3.2 0 0.0 0 0.0 13 46
157 162 ALA A E E CJ - 123 0 -126.8 139.9 179.9 -146.4 16.5 169.2 123 -2.1 123 -3.0 0 0.0 159 -0.6 13 48
158 163 ASP D E E CJ - 122 0 -111.5 112.5 -179.8 -161.3 10.1 159.1 0 0.0 0 0.0 0 0.0 0 0.0 9 45
159 164 PHE F E E CJ - 121 0 -94.5 112.2 179.1 -144.8 11.4 145.2 121 -3.6 121 -2.6 157 -0.6 0 0.0 10 45
160 165 PRO P E E CJ - 120 0 -74.2 142.3 176.5 -172.7 14.6 120.6 0 0.0 0 0.0 0 0.0 0 0.0 8 41
161 166 LEU L E E C* - 0 0 -104.1 -12.3 -178.0 -142.5 32.8 55.6 119 -3.0 0 0.0 0 0.0 0 0.0 9 48
162 167 GLY G E E CJ - 119 0 78.8 -169.9 180.0 -6.6 58.5 108.2 119 -0.9 119 -1.5 0 0.0 0 0.0 8 29
163 168 PRO P E E CJ S- 118 0 -62.8 126.5 -178.6 -104.9 89.1 112.2 0 0.0 0 0.0 0 0.0 0 0.0 9 28
164 169 ALA A e + 0 0 -54.0 130.8 177.9 147.3 56.9 101.1 117 -2.5 116 -2.3 0 0.0 0 0.0 14 31
165 170 THR T + 0 0 -127.6 -56.9 -178.0 13.6 65.9 55.5 0 0.0 0 0.0 0 0.0 0 0.0 7 25
166 171 HIS H S S S- 0 0 -129.1 146.2 -179.9 -128.0 70.9 160.2 0 0.0 0 0.0 0 0.0 0 0.0 7 30
167 172 GLY G + 0 0 -83.3 177.8 179.8 167.5 31.0 104.8 0 0.0 0 0.0 0 0.0 0 0.0 9 37
168 173 GLY G E E D N - 0 192 -176.6 169.7 178.7 -99.9 39.1 164.1 192 -1.6 192 -3.3 0 0.0 170 -0.6 9 40
169 174 THR T E E D N - 0 191 -109.4 120.9 -177.2 -165.2 43.2 161.5 0 0.0 137 -3.0 0 0.0 0 0.0 10 40
170 175 TYR Y E E DKN + 136 190 -111.6 152.0 176.4 180.0 14.2 142.4 190 -3.1 190 -2.8 168 -0.6 0 0.0 12 52
171 176 ARG R E E DK - 135 0 -139.1 154.8 176.2 -155.0 11.3 164.7 135 -2.5 135 -3.4 0 0.0 0 0.0 13 53
172 177 CYS C E E DK - 134 0 -138.6 159.7 -175.6 -168.4 6.9 163.7 0 0.0 187 -2.2 0 0.0 0 0.0 15 65
173 178 PHE F E E DK - 133 0 -139.7 152.9 177.0 -136.4 14.1 166.0 133 -2.1 133 -2.7 0 0.0 0 0.0 15 65
174 179 GLY G E E DK + 132 0 -109.2 157.0 178.2 175.2 23.4 138.8 0 0.0 184 -2.3 0 0.0 0 0.0 14 58
175 180 SER S E E DKO - 131 183 -150.7 169.6 179.7 -116.6 24.9 161.6 131 -2.2 130 -2.5 0 0.0 131 -2.0 15 53
176 181 PHE F E E D O> T - 0 179 -115.1 149.6 -178.5 -118.6 25.3 148.9 182 -0.6 179 -1.4 179 -0.5 0 0.0 11 42
177 182 HIS H T T 3 TS+ 0 0 -54.5 -32.7 179.9 63.2 110.7 37.4 0 0.0 0 0.0 0 0.0 0 0.0 7 26
178 183 ASP D T T 3 TS+ 0 0 -61.8 -31.5 -173.4 27.7 115.6 30.6 0 0.0 0 0.0 0 0.0 0 0.0 4 25
179 184 SER S E E DO X T + 176 0 -139.5 86.2 -179.2 179.1 59.3 134.5 176 -1.4 182 -1.6 0 0.0 176 -0.5 7 39
180 185 PRO P E E D* 3 TS+ 0 0 -63.3 -13.4 -180.0 50.4 85.6 55.0 0 0.0 0 0.0 0 0.0 0 0.0 8 46
181 186 TYR Y E E D* 3 TS+ 0 0 -112.7 19.3 177.6 82.9 92.4 81.7 0 0.0 96 -2.8 0 0.0 0 0.0 12 55
182 187 GLU E E E D*b< T + 0 96 -124.8 111.8 -176.4 177.8 63.0 167.5 179 -1.6 176 -0.6 0 0.0 0 0.0 13 48
183 188 TRP W E E DO - 175 0 -117.4 165.6 177.7 -104.2 27.1 136.0 96 -3.5 99 -2.2 0 0.0 0 0.0 15 57
184 189 SER S e - 0 0 -70.5 -179.6 175.6 -73.1 55.3 90.8 174 -2.3 98 -1.8 0 0.0 0 0.0 14 53
185 190 LYS K - 0 0 -71.6 154.5 -179.6 -91.7 67.2 116.6 100 -2.7 0 0.0 0 0.0 0 0.0 12 41
186 191 SER S - 0 0 -70.4 145.7 174.8 -115.5 37.0 112.7 0 0.0 0 0.0 0 0.0 0 0.0 12 48
187 192 SER S - 0 0 -68.8 167.2 175.8 -80.8 50.3 108.8 172 -2.2 0 0.0 0 0.0 0 0.0 11 45
188 193 ASP D - 0 0 -66.2 142.8 -179.5 -94.4 63.6 118.8 0 0.0 0 0.0 0 0.0 0 0.0 8 36
189 194 PRO P - 0 0 -61.6 143.8 178.5 -150.0 36.4 106.2 0 0.0 0 0.0 0 0.0 0 0.0 10 33
190 195 LEU L E E DN - 170 0 -119.0 121.0 178.7 -149.1 3.0 165.6 170 -2.8 170 -3.1 0 0.0 192 -0.7 10 42
191 196 LEU L E E DN - 169 0 -91.0 119.4 177.4 -164.5 10.4 142.3 0 0.0 193 -0.5 0 0.0 0 0.0 9 37
192 197 VAL V E E DN - 168 0 -101.8 129.8 -179.2 -164.8 7.5 153.9 168 -3.3 168 -1.6 190 -0.7 0 0.0 11 44
193 198 SER S E E Di - 112 0 -118.5 136.5 -179.8 -163.9 4.1 163.0 111 -3.0 113 -2.8 191 -0.5 0 0.0 10 34
194 199 VAL V E E Di 113 0 -124.3 126.8 179.7 999.9 999.9 167.3 0 0.0 0 0.0 0 0.0 0 0.0 11 29
195 200 THR T E E Di 114 0 -107.1 999.9 999.9 999.9 999.9 155.5 113 -2.5 115 -3.3 0 0.0 0 0.0 6 20
1nkr-.pdb
1NKR INHIBITORY RECEPTOR MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEES SEEETT EEEEEEESS SEEEEEEESSS EEEEEE EEETTEEEEEEEESS GGG EEEEEEEEBTTBTT EEEEEE SS Kabs/Sand
chirality ---+-----+---++-+----++-+---+------+-+-+-----------+-+------+-+-++++--+---+--+++++-------------+++- chirality
bends SS S SS SS S SSS SS SS SSS S SSSSS SS bends
turns TTTT TTTT TTTTT TTTTTTT turns
5-turns 5-turns
3-turns >33< >33< >>3<< >33X33< 3-turns
bridge-2 CCCCCCC EEEEEE FFF GGG b bridge-2
bridge-1 AAAAA bbb AAAAA DDDDDDD EEEEEE FFF CCCCCCC DDDDDDDA A GGGbbb bridge-1
sheets AAAAA BBB AAAAAAA BBBBBBB BBBBBB AAA AAAAAAAA BBBBBBBB BBBBBB sheets
4-turns 4-turns
summary EEEEES eEEEeTt EEEEEEESS eEEEEEEESSS EEEEEEeEEETTEEEEEEEESS gGGGgEEEEEEEEBTTBTTt EEEEEE SS summary
sequence RKPSLLAHPGPLVKSEETVILQCWSDVMFEHFLLHREGMFNDTLRLIGEHHDGVSKANFSISRMTQDLAGTYRCYGSVTHSPYQVSAPSDPLDIVIIGLY sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEEES SEEETT EEEEEEEESS SEEEEEETT SS EEEE EEEETTEEEEEEEEEE S EEEEEEEEETTEEEEE EEEEEE Kabs/Sand
chirality ----+--+--++--++------++-+-+-+------++-+---+--------+-+--------++-+--+---+--++++++----------- chirality
bends SS SS SS SS S SS SS SSS S S SS SS bends
turns TTTT TTTT TTTT TTTTTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33X33< 3-turns
bridge-2 JJJJJJJJ LLLL M*M NNN OO b bridge-2
bridge-1 HHHHH iii HHHHH KKKKKK LLLL M**M JJJJJJ*JJ KKKKKK O***O NNNiii bridge-1
sheets CCCCC DDD CCCCCCCC DDDDDD DDDD CCCC CCCCCCCCCC DDDDDDDDD DDDDD DDDDDD sheets
4-turns 4-turns
summary EEEEES eEEEeTeEEEEEEEESS eEEEEEEeTtSS EEEEeEEEETTEEEEEEEEEEe S EEEEEEEEETTEEEEEe EEEEEE summary
sequence EKPSLSAQPGPTVLAGENVTLSCSSRSSYDMYHLSREGEAHERRLPAGPKVNGTFQADFPLGPATHGGTYRCFGSFHDSPYEWSKSSDPLLVSVT sequence
110 120 130 140 150 160 170 180 190