Secondary structure calculation program - copyright by David Keith Smith, 1989
2gpr-.pdb
2GPR PHOSPHOTRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 154
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 MET M 0 0 999.9 160.2 176.6 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 9
2 7 TRP W - 0 0 -130.4 123.6 -177.5 -179.4 999.9 174.8 0 0.0 0 0.0 0 0.0 0 0.0 5 11
3 8 PHE F S S S- 0 0 -132.1 96.8 -176.7 -34.4 74.2 149.1 0 0.0 0 0.0 0 0.0 0 0.0 5 8
4 9 PHE F S S S+ 0 0 63.3 24.2 -178.2 54.7 130.8 45.6 0 0.0 0 0.0 0 0.0 0 0.0 4 8
5 10 ASN N - 0 0 -179.2 141.6 174.1 -149.5 64.6 152.5 0 0.0 0 0.0 0 0.0 0 0.0 6 17
6 11 LYS K - 0 0 -123.7 133.6 -179.4 -165.2 19.6 167.9 0 0.0 0 0.0 0 0.0 0 0.0 7 25
7 12 ASN N - 0 0 -107.9 171.9 177.1 -120.9 18.6 123.5 0 0.0 9 -0.5 0 0.0 0 0.0 7 33
8 13 LEU L E E AA - 153 0 -118.7 121.3 179.8 -153.4 19.7 166.7 153 -2.3 153 -1.9 0 0.0 10 -0.5 7 49
9 14 LYS K E E AA - 152 0 -93.5 129.0 178.8 -157.2 7.1 143.3 7 -0.5 0 0.0 0 0.0 0 0.0 10 49
10 15 VAL V E E AA - 151 0 -108.9 128.7 -179.8 -155.4 8.5 156.7 151 -3.0 150 -2.2 8 -0.5 151 -0.9 11 63
11 16 LEU L E E AA - 149 0 -93.2 168.3 174.5 -100.7 26.5 119.6 50 -2.4 0 0.0 0 0.0 0 0.0 15 58
12 17 ALA A e - 0 0 -87.1 125.8 -179.5 -156.7 25.1 141.9 148 -1.1 147 -2.0 0 0.0 0 0.0 14 61
13 18 PRO P S S S+ 0 0 -76.8 -16.6 174.2 10.4 75.1 52.4 0 0.0 48 -0.8 0 0.0 0 0.0 12 65
14 19 CYS C S S S- 0 0 -148.1 177.4 178.3 -85.8 90.3 156.1 0 0.0 0 0.0 0 0.0 0 0.0 14 53
15 20 ASP D S e S+ 0 0 -85.3 154.1 179.2 73.2 78.8 127.9 0 0.0 43 -3.4 0 0.0 44 -1.1 11 45
16 21 GLY G E E BBC S- 144 42 145.4 -159.6 -179.5 -40.2 80.1 162.5 144 -1.6 144 -2.9 0 0.0 18 -0.5 13 40
17 22 THR T E E BBC - 143 41 -111.8 130.4 171.9 -135.5 39.3 156.1 41 -1.1 41 -1.8 0 0.0 0 0.0 12 42
18 23 ILE I E E BBC + 142 40 -76.6 130.4 179.5 173.6 35.7 128.6 142 -2.6 142 -1.3 16 -0.5 0 0.0 14 50
19 24 ILE I E E B C - 0 39 -127.3 175.7 -179.4 -93.0 31.3 141.1 39 -1.3 39 -2.0 0 0.0 0 0.0 11 42
20 25 THR T g > T - 0 0 -92.2 168.5 180.0 -114.0 27.1 113.7 0 0.0 23 -0.9 0 0.0 0 0.0 9 43
21 26 LEU L G G > TS+ 0 0 -70.7 -25.7 -179.7 65.4 116.2 41.0 0 0.0 24 -2.0 0 0.0 0 0.0 14 45
22 27 ASP D G G 3 TS+ 0 0 -69.6 -18.0 178.3 61.1 93.4 39.1 0 0.0 0 0.0 0 0.0 0 0.0 8 31
23 28 GLU E G G < TS+ 0 0 -89.5 11.2 180.0 99.3 86.4 71.5 20 -0.9 0 0.0 0 0.0 0 0.0 7 34
24 29 VAL V S g < TS- 0 0 -103.6 127.6 -175.5 -139.0 71.3 150.5 21 -2.0 26 -1.6 0 0.0 0 0.0 10 39
25 30 GLU E S S S+ 0 0 -86.4 65.1 -178.5 88.8 71.4 118.5 0 0.0 0 0.0 0 0.0 0 0.0 8 31
26 31 ASP D h > > T - 0 0 -167.7 115.2 -179.9 -138.7 68.9 136.4 24 -1.6 30 -2.4 0 0.0 29 -1.4 8 34
27 32 GLU E H H > 3 TS+ 0 0 -37.2 -53.9 -177.7 53.6 103.6 37.2 0 0.0 31 -2.0 0 0.0 0 0.0 8 25
28 33 VAL V H H 4 3>TS+ 0 0 -55.8 -43.2 -176.3 31.9 119.7 28.8 0 0.0 33 -1.6 0 0.0 34 -0.7 8 34
29 34 PHE F H H 4 X5TS+ 0 0 -80.4 -57.4 -177.6 46.3 119.8 16.9 26 -1.4 32 -1.6 0 0.0 0 0.0 13 41
30 35 LYS K H H < 35TS+ 0 0 -60.2 -30.5 179.2 48.8 115.4 37.5 26 -2.4 0 0.0 0 0.0 0 0.0 12 32
31 36 GLU E T h < 35TS- 0 0 -88.3 -6.0 -179.7 -129.3 105.6 64.1 27 -2.0 0 0.0 0 0.0 0 0.0 9 24
32 37 ARG R T T <5T + 0 0 60.7 35.3 -178.4 159.3 48.8 33.2 29 -1.6 0 0.0 0 0.0 0 0.0 10 32
33 38 MET M S t T - 0 0 -158.7 155.9 179.2 -116.7 32.4 174.1 0 0.0 62 -2.1 0 0.0 0 0.0 9 37
60 65 PRO P T T 3 TS+ 0 0 -59.6 -23.5 -177.7 59.6 117.5 44.6 0 0.0 0 0.0 0 0.0 0 0.0 6 31
61 66 THR T T T 3 TS- 0 0 -83.6 -15.2 174.7 -149.5 95.1 51.0 0 0.0 0 0.0 0 0.0 0 0.0 11 36
62 67 LYS K t < T + 0 0 57.7 23.8 -173.9 114.9 61.8 48.2 59 -2.1 0 0.0 0 0.0 0 0.0 12 50
63 68 HIS H S e S+ 0 0 -100.9 -8.8 -177.1 39.8 70.7 60.8 0 0.0 79 -2.2 0 0.0 0 0.0 12 59
64 69 ALA A E E B H - 0 78 -145.5 137.8 -176.8 -161.4 61.6 176.1 0 0.0 0 0.0 0 0.0 0 0.0 12 62
65 70 PHE F E E B H - 0 77 -128.6 126.1 179.6 -160.0 3.8 167.0 77 -3.2 77 -2.3 0 0.0 0 0.0 13 66
66 71 GLY G E E BGH - 57 76 -106.1 124.5 -176.6 -173.2 10.3 149.5 57 -3.3 57 -1.5 0 0.0 56 -1.1 13 60
67 72 ILE I E E BGH - 55 75 -122.2 132.0 -179.9 -163.7 8.2 161.4 75 -2.1 75 -2.1 0 0.0 69 -0.5 14 55
68 73 GLN Q E E BGH - 54 74 -118.0 118.2 178.3 -149.3 12.7 167.7 54 -1.8 54 -2.8 0 0.0 0 0.0 14 43
69 74 THR T e > T - 0 0 -75.8 169.5 179.7 -96.3 37.6 109.9 73 -1.7 72 -2.3 67 -0.5 0 0.0 11 44
70 75 LYS K T T 3 TS+ 0 0 -57.3 -26.0 -179.7 64.7 123.5 35.1 0 0.0 0 0.0 0 0.0 0 0.0 6 31
71 76 SER S T T 3 TS- 0 0 -78.5 0.0 177.7 -117.6 111.5 66.9 0 0.0 0 0.0 0 0.0 0 0.0 5 31
72 77 GLY G S t < TS+ 0 0 84.8 -27.1 174.9 133.1 71.8 78.3 69 -2.3 0 0.0 0 0.0 0 0.0 8 30
73 78 VAL V e - 0 0 -57.9 130.0 179.5 -150.4 45.2 110.1 0 0.0 69 -1.7 0 0.0 75 -0.6 12 43
74 79 GLU E E E BHI - 68 130 -110.6 134.2 175.6 -166.8 11.5 155.7 130 -1.4 129 -2.1 0 0.0 130 -1.7 12 50
75 80 ILE I E E BHI - 67 128 -118.1 133.8 178.0 -147.8 9.1 157.9 67 -2.1 67 -2.1 73 -0.6 77 -0.5 12 62
76 81 LEU L E E BHI - 66 127 -104.4 128.0 172.8 -165.0 6.2 150.1 127 -4.2 127 -2.7 0 0.0 78 -0.5 13 60
77 82 LEU L E E BHI - 65 126 -102.6 124.1 -176.7 -177.9 14.2 159.6 65 -2.3 65 -3.2 75 -0.5 0 0.0 11 80
78 83 HIS H E E BH - 64 0 -133.3 105.3 -176.6 -137.1 21.1 160.4 125 -2.1 0 0.0 76 -0.5 0 0.0 11 72
79 84 ILE I e - 0 0 -69.7 125.6 179.1 -44.2 60.7 122.9 63 -2.2 0 0.0 0 0.0 0 0.0 11 76
80 85 GLY G S S S- 0 0 55.6 -153.8 -179.2 -61.5 86.4 93.4 122 -0.9 0 0.0 0 0.0 0 0.0 13 66
81 86 LEU L S S S+ 0 0 -130.4 144.7 179.8 4.5 108.7 161.7 121 -2.6 0 0.0 0 0.0 0 0.0 12 51
82 87 ASP D S g > TS+ 0 0 62.1 -3.7 178.9 139.8 77.0 69.2 0 0.0 85 -2.8 0 0.0 0 0.0 9 38
83 88 THR T G G >>T + 0 0 -41.0 -24.2 176.7 74.8 55.4 52.3 0 0.0 86 -1.6 0 0.0 88 -0.6 12 45
84 89 VAL V G G >5TS+ 0 0 -58.9 -33.1 178.2 65.3 87.8 30.4 0 0.0 87 -1.6 0 0.0 0 0.0 8 34
85 90 SER S G G <5TS+ 0 0 -56.8 -28.7 -174.9 67.1 87.4 47.5 82 -2.8 0 0.0 0 0.0 0 0.0 5 28
86 91 LEU L G G X5TS- 0 0 -76.1 -8.3 -177.4 -135.9 97.2 58.5 83 -1.6 89 -0.7 0 0.0 0 0.0 9 34
87 92 ASP D T g <5TS- 0 0 53.2 35.3 178.4 -49.1 72.0 33.3 84 -1.6 0 0.0 0 0.0 0 0.0 8 27
88 93 GLY G T T 3 T - 0 0 -134.3 154.1 178.7 -83.4 38.8 162.2 0 0.0 99 -1.9 0 0.0 0 0.0 7 35
97 102 GLN Q T T 3 TS+ 0 0 -55.4 150.9 -179.5 25.5 113.7 96.8 0 0.0 0 0.0 0 0.0 0 0.0 9 31
98 103 ASP D T T 3 TS+ 0 0 75.6 -6.6 179.9 136.4 91.4 67.6 55 -4.2 0 0.0 0 0.0 0 0.0 8 29
99 104 GLN Q e < T - 0 0 -70.1 142.2 175.6 -128.7 55.1 117.5 96 -1.9 55 -3.9 0 0.0 0 0.0 9 32
100 105 GLU E E E BF - 54 0 -92.2 138.4 -178.4 -169.1 31.5 135.5 0 0.0 0 0.0 0 0.0 0 0.0 8 34
101 106 VAL V E E BF - 53 0 -126.1 160.8 175.8 -131.7 18.7 159.1 53 -3.2 53 -1.8 0 0.0 0 0.0 11 40
102 107 ASN N t > T - 0 0 -110.4 137.7 -178.0 -96.1 40.9 152.3 0 0.0 105 -2.9 0 0.0 0 0.0 9 38
103 108 ALA A T T 3 TS+ 0 0 -54.9 133.1 -173.7 28.8 116.0 106.0 0 0.0 0 0.0 0 0.0 0 0.0 10 46
104 109 GLY G T T 3 TS+ 0 0 92.7 -6.8 176.3 133.3 89.5 70.4 49 -3.6 0 0.0 0 0.0 0 0.0 12 41
105 110 ASP D e < T - 0 0 -71.8 153.2 -178.2 -104.7 65.4 117.3 102 -2.9 49 -3.0 0 0.0 0 0.0 8 38
106 111 LYS K E E CE + 48 0 -79.6 136.2 177.1 178.8 37.1 129.2 0 0.0 0 0.0 0 0.0 0 0.0 10 46
107 112 LEU L E E C* - 0 0 -98.2 -51.8 -177.7 -26.1 59.7 30.0 47 -3.5 94 -3.0 0 0.0 0 0.0 12 59
108 113 VAL V E E CEJ - 47 93 -154.8 168.6 176.1 -121.8 48.4 162.6 47 -1.3 47 -2.2 0 0.0 0 0.0 13 54
109 114 THR T E E CEJ - 46 92 -121.2 122.2 -177.4 -158.6 29.3 168.9 92 -2.4 92 -1.6 0 0.0 111 -0.5 12 45
110 115 VAL V E E C J - 0 91 -107.2 131.3 174.6 -133.1 23.4 152.3 45 -1.3 112 -3.2 0 0.0 0 0.0 11 50
111 116 ASP D h > T + 0 0 -75.5 79.6 179.8 178.3 33.7 114.9 90 -2.6 115 -2.7 109 -0.5 0 0.0 9 37
112 117 LEU L H H > TS+ 0 0 -49.9 -46.3 179.0 55.9 73.0 34.3 110 -3.2 116 -2.8 0 0.0 0 0.0 9 42
113 118 LYS K H H 4 TS+ 0 0 -56.9 -45.3 179.8 37.8 115.5 24.8 0 0.0 0 0.0 0 0.0 0 0.0 6 28
114 119 SER S H H > > TS+ 0 0 -68.5 -60.8 -179.5 47.1 117.8 5.5 0 0.0 117 -2.3 0 0.0 118 -1.2 8 32
115 120 VAL V H H X 3 TS+ 0 0 -46.1 -40.5 -177.5 70.5 99.5 36.7 111 -2.7 119 -1.8 0 0.0 0 0.0 13 41
116 121 ALA A H H < 3 TS+ 0 0 -54.0 -26.9 -179.8 41.6 103.6 43.8 112 -2.8 0 0.0 0 0.0 0 0.0 10 34
117 122 LYS K H H 4 < TS+ 0 0 -90.6 -34.7 179.6 55.4 110.8 34.5 114 -2.3 0 0.0 0 0.0 0 0.0 7 22
118 123 LYS K H H < TS+ 0 0 -69.9 -26.7 -176.3 47.9 109.1 40.6 114 -1.2 0 0.0 0 0.0 0 0.0 7 27
119 124 VAL V S h < TS- 0 0 -122.3 166.6 179.9 -114.1 81.4 138.5 115 -1.8 0 0.0 0 0.0 0 0.0 11 32
120 125 PRO P S S S- 0 0 -62.4 -36.6 -179.2 -4.6 95.4 32.7 0 0.0 0 0.0 0 0.0 0 0.0 9 31
121 126 SER S - 0 0 -162.1 143.6 174.8 -156.2 39.1 164.3 0 0.0 81 -2.6 0 0.0 0 0.0 9 41
122 127 ILE I + 0 0 -96.0 -2.1 175.9 123.6 59.7 66.4 0 0.0 80 -0.9 0 0.0 0 0.0 13 56
123 128 LYS K - 0 0 -58.6 121.9 -173.2 -142.5 59.1 119.9 0 0.0 0 0.0 0 0.0 0 0.0 12 59
124 129 SER S E E BD - 40 0 -103.9 120.9 -178.2 -138.1 5.8 153.2 40 -3.3 40 -1.0 0 0.0 0 0.0 13 69
125 130 PRO P E E BD - 39 0 -82.7 143.5 177.4 -164.4 10.0 115.3 0 0.0 78 -2.1 0 0.0 127 -0.5 15 66
126 131 ILE I E E BDI + 38 77 -119.0 99.9 -177.9 170.3 24.5 158.0 38 -3.2 38 -1.8 0 0.0 0 0.0 12 74
127 132 ILE I E E BDI - 37 76 -122.1 147.5 174.9 -130.3 38.0 156.1 76 -2.7 76 -4.2 125 -0.5 129 -0.9 12 65
128 133 PHE F E E BDI - 36 75 -90.6 106.9 179.8 -177.1 21.5 145.1 36 -2.6 36 -0.7 0 0.0 0 0.0 12 59
129 134 THR T E E B * S+ 0 0 -77.9 -12.5 178.3 15.9 77.3 53.4 74 -2.1 0 0.0 127 -0.9 0 0.0 11 47
130 135 ASN N E E B I S+ 0 74 -163.6 126.0 -179.6 138.8 70.0 150.0 74 -1.7 74 -1.4 0 0.0 0 0.0 9 37
131 136 ASN N - 0 0 -128.6 -82.0 -173.5 -171.9 24.6 52.3 0 0.0 133 -0.6 0 0.0 0 0.0 9 38
132 137 GLY G S S S+ 0 0 103.7 -55.9 175.5 65.8 94.2 118.8 0 0.0 0 0.0 0 0.0 0 0.0 5 29
133 138 GLY G S S S+ 0 0 -83.4 33.2 -175.0 172.3 80.1 99.4 131 -0.6 135 -5.2 0 0.0 0 0.0 6 32
134 139 LYS K + 0 0 -44.0 30.4 174.6 109.9 30.7 86.0 0 0.0 136 -0.6 0 0.0 0 0.0 7 33
135 140 THR T - 0 0 -117.4 126.8 170.8 -164.7 50.9 162.9 133 -5.2 154 -1.7 0 0.0 137 -1.1 7 31
136 141 LEU L - 0 0 -93.9 82.0 -177.2 -177.4 14.3 145.9 134 -0.6 0 0.0 0 0.0 0 0.0 10 37
137 142 GLU E S S S+ 0 0 -46.3 -49.0 -177.0 12.5 73.2 12.3 135 -1.1 0 0.0 0 0.0 0 0.0 8 26
138 143 ILE I - 0 0 -140.1 132.8 170.9 -174.7 55.4 162.1 0 0.0 152 -1.7 0 0.0 140 -0.6 8 28
139 144 VAL V B B A - 151 0 -116.5 112.6 177.1 -141.3 26.0 160.4 0 0.0 0 0.0 0 0.0 0 0.0 8 38
140 145 LYS K - 0 0 -74.1 124.0 -176.6 -164.5 26.7 125.9 150 -1.2 0 0.0 138 -0.6 0 0.0 8 38
141 146 MET M + 0 0 -103.5 174.3 178.2 39.3 38.4 117.7 0 0.0 0 0.0 0 0.0 0 0.0 9 37
142 147 GLY G E E BB S- 18 0 91.9 -162.5 -177.3 -0.7 99.4 121.0 18 -1.3 18 -2.6 0 0.0 0 0.0 7 30
143 148 GLU E E E BB S+ 17 0 -75.3 126.1 -175.4 172.6 72.8 121.9 0 0.0 0 0.0 0 0.0 0 0.0 7 30
144 149 VAL V E E BB - 16 0 -135.6 166.8 176.0 -126.6 30.2 154.1 16 -2.9 16 -1.6 0 0.0 0 0.0 11 35
145 150 LYS K t > T - 0 0 -115.5 141.3 179.2 -94.0 43.6 155.1 0 0.0 148 -1.5 0 0.0 0 0.0 9 35
146 151 GLN Q T T 3 TS+ 0 0 -53.6 122.5 179.2 28.6 114.9 108.8 0 0.0 0 0.0 0 0.0 0 0.0 12 45
147 152 GLY G T T 3 TS+ 0 0 100.2 11.8 -179.2 130.9 90.4 55.4 12 -2.0 0 0.0 0 0.0 0 0.0 10 40
148 153 ASP D e < T - 0 0 -93.7 145.4 172.7 -102.0 69.3 141.5 145 -1.5 12 -1.1 0 0.0 0 0.0 8 36
149 154 VAL V E E AA + 11 0 -67.2 141.3 -172.5 165.0 47.2 113.6 0 0.0 0 0.0 0 0.0 0 0.0 9 42
150 155 VAL V E E A* + 0 0 -136.7 -12.3 179.3 8.7 56.8 66.8 10 -2.2 140 -1.2 0 0.0 0 0.0 13 50
151 156 ALA A E E AAA - 10 139 -175.4 153.6 -179.4 -140.7 51.7 162.6 10 -0.9 10 -3.0 0 0.0 0 0.0 12 50
152 157 ILE I E E AA - 9 0 -124.7 126.5 174.7 -165.7 3.6 170.9 138 -1.7 154 -0.6 0 0.0 0 0.0 13 41
153 158 LEU L E E AA 8 0 -110.9 94.9 -170.5 999.9 999.9 173.5 8 -1.9 8 -2.3 0 0.0 0 0.0 13 44
154 159 LYS K 0 0 -91.6 999.9 999.9 999.9 999.9 145.3 135 -1.7 0 0.0 152 -0.6 0 0.0 11 33
2gpr-.pdb
2GPR PHOSPHOTRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SS EEEE SSSEEEE GGGSS HHHHTTSS EEEEEEESSSEEE SS EEEEE TT SEEEEE TTS EEEEE SSSGGGGTT SEEE TT E Kabs/Sand
chirality --+--------+-+--+--+++-+-++++-++--+-----++-+----+-+--+++--+-++------+-+--------+++++--+++---+--++-- chirality
bends SS SSSS SSSSS SSSSS SS SSS SS S SS S SSS SSS SSSSS S SS bends
turns TTTTT TTTTTTTT TTTT TTTT TTTTTTTT TTTT turns
5-turns >5555< >5555< 5-turns
3-turns >>3<< >33X33< >33< >33< >>>33< 3-turns
bridge-2 CCCC DDDDD GG*G HHHHH IIII bridge-2
bridge-1 AAAA BBB CCCC EEE FF GGG HHHHH JJJ F bridge-1
sheets AAAA BBBB BBBBBBB CCC BBBBB BBBBB BBBBB CCC B sheets
4-turns >>44<< 4-turns
summary SS EEEEeSSeEEEEgGGGgShHHHHhTtS EEEEEEEeSeEEEeSS EEEEE tTTteEEEEEeTTteEEEEEeSSgGGGGgTteEEEe tTTeE summary
sequence MWFFNKNLKVLAPCDGTIITLDEVEDEVFKERMLGDGFAINPKSNDFHAPVSGKLVTAFPTKHAFGIQTKSGVEILLHIGLDTVSLDGNGFESFVTQDQE sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand E TT EEEEE HHHHHHHSS EEEEEEE SS S B EEE TT EEEEE Kabs/Sand
chirality --++-+----++++++++---+---+--++-+++--+---+-+--++-++-- chirality
bends SS SSSSSSSSS SS SS S SS SS bends
turns TTTT TTTTTTTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >33< 3-turns
bridge-2 JJJ III*I A bridge-2
bridge-1 F E*EE DDDDD A BBB A*AAA bridge-1
sheets B CCCCC BBBBBBB BBB AAAAA sheets
4-turns >>4>X<4<< 4-turns
summary EtTTeEEEEEhHHHHHHHhS EEEEEEE SS S B EEEtTTeEEEEE summary
sequence VNAGDKLVTVDLKSVAKKVPSIKSPIIFTNNGGKTLEIVKMGEVKQGDVVAILK sequence
110 120 130 140 150