Datasets
Models
Diff of
/tests/data/pdb/1lpi_pocket.pdb
[000000]
..
[3b722e]
Switch to side-by-side view
--- a +++ b/tests/data/pdb/1lpi_pocket.pdb @@ -0,0 +1,357 @@ +ATOM 1 N GLY A 4 -2.263 16.045 5.462 1.00 20.23 N +ATOM 2 CA GLY A 4 -2.678 17.137 4.579 1.00 19.80 C +ATOM 3 C GLY A 4 -3.462 18.145 5.424 1.00 17.57 C +ATOM 4 O GLY A 4 -3.936 17.774 6.494 1.00 13.72 O +ATOM 5 N ARG A 5 -3.580 19.375 4.975 1.00 17.20 N +ATOM 6 CA ARG A 5 -4.213 20.471 5.695 1.00 16.99 C +ATOM 7 C ARG A 5 -5.645 20.140 6.082 1.00 17.18 C +ATOM 8 O ARG A 5 -6.029 20.066 7.255 1.00 19.75 O +ATOM 9 CB ARG A 5 -4.129 21.721 4.801 1.00 16.27 C +ATOM 10 CG ARG A 5 -4.661 22.982 5.452 1.00 17.29 C +ATOM 11 CD ARG A 5 -4.390 24.225 4.633 1.00 17.12 C +ATOM 12 NE ARG A 5 -4.982 24.231 3.314 1.00 18.38 N +ATOM 13 CZ ARG A 5 -6.195 24.611 2.953 1.00 21.61 C +ATOM 14 NH1 ARG A 5 -7.092 25.062 3.825 1.00 17.53 N +ATOM 15 NH2 ARG A 5 -6.530 24.534 1.667 1.00 24.97 N +ATOM 16 N CYS A 6 -6.469 19.934 5.055 1.00 17.51 N +ATOM 17 CA CYS A 6 -7.876 19.614 5.227 1.00 16.10 C +ATOM 18 C CYS A 6 -8.068 18.295 5.959 1.00 17.01 C +ATOM 19 O CYS A 6 -9.004 18.173 6.758 1.00 26.66 O +ATOM 20 CB CYS A 6 -8.563 19.607 3.845 1.00 17.37 C +ATOM 21 SG CYS A 6 -8.654 21.284 3.148 1.00 20.33 S +ATOM 22 N LEU A 25 -11.165 26.126 14.823 1.00 18.05 N +ATOM 23 CA LEU A 25 -10.365 25.124 14.143 1.00 15.29 C +ATOM 24 C LEU A 25 -9.187 25.742 13.402 1.00 12.54 C +ATOM 25 O LEU A 25 -8.093 25.177 13.472 1.00 19.58 O +ATOM 26 CB LEU A 25 -11.224 24.310 13.169 1.00 18.15 C +ATOM 27 CG LEU A 25 -10.708 22.922 12.795 1.00 17.75 C +ATOM 28 CD1 LEU A 25 -10.456 22.064 14.030 1.00 10.63 C +ATOM 29 CD2 LEU A 25 -11.691 22.249 11.844 1.00 22.49 C +ATOM 30 N GLY A 26 -9.364 26.859 12.711 1.00 10.34 N +ATOM 31 CA GLY A 26 -8.262 27.531 12.040 1.00 8.36 C +ATOM 32 C GLY A 26 -7.057 27.721 12.951 1.00 9.53 C +ATOM 33 O GLY A 26 -5.921 27.577 12.490 1.00 15.29 O +ATOM 34 N ASN A 27 -7.272 28.012 14.228 1.00 8.64 N +ATOM 35 CA ASN A 27 -6.183 28.184 15.180 1.00 10.30 C +ATOM 36 C ASN A 27 -5.370 26.904 15.365 1.00 9.38 C +ATOM 37 O ASN A 27 -4.143 26.964 15.371 1.00 10.71 O +ATOM 38 CB ASN A 27 -6.688 28.628 16.561 1.00 8.34 C +ATOM 39 CG ASN A 27 -7.064 30.099 16.518 1.00 13.61 C +ATOM 40 OD1 ASN A 27 -6.183 30.949 16.427 1.00 13.42 O +ATOM 41 ND2 ASN A 27 -8.362 30.384 16.551 1.00 14.28 N +ATOM 42 N VAL A 29 -5.120 24.224 13.436 1.00 7.83 N +ATOM 43 CA VAL A 29 -4.453 23.833 12.197 1.00 6.24 C +ATOM 44 C VAL A 29 -3.256 24.727 11.940 1.00 6.35 C +ATOM 45 O VAL A 29 -2.184 24.250 11.573 1.00 9.65 O +ATOM 46 CB VAL A 29 -5.437 23.882 11.013 1.00 9.62 C +ATOM 47 CG1 VAL A 29 -4.749 23.647 9.678 1.00 14.31 C +ATOM 48 CG2 VAL A 29 -6.529 22.838 11.223 1.00 9.00 C +ATOM 49 N CYS A 30 -3.410 26.032 12.144 1.00 7.77 N +ATOM 50 CA CYS A 30 -2.275 26.942 12.020 1.00 7.41 C +ATOM 51 C CYS A 30 -1.146 26.551 12.965 1.00 6.56 C +ATOM 52 O CYS A 30 0.030 26.545 12.609 1.00 8.11 O +ATOM 53 CB CYS A 30 -2.730 28.373 12.314 1.00 7.16 C +ATOM 54 SG CYS A 30 -1.451 29.630 12.065 1.00 14.02 S +ATOM 55 N ALA A 31 -1.503 26.235 14.208 1.00 6.88 N +ATOM 56 CA ALA A 31 -0.516 25.894 15.224 1.00 8.48 C +ATOM 57 C ALA A 31 0.271 24.649 14.840 1.00 8.72 C +ATOM 58 O ALA A 31 1.486 24.586 14.954 1.00 11.37 O +ATOM 59 CB ALA A 31 -1.186 25.658 16.573 1.00 9.12 C +ATOM 60 N ALA A 32 -0.480 23.655 14.376 1.00 8.67 N +ATOM 61 CA ALA A 32 0.115 22.392 13.961 1.00 9.19 C +ATOM 62 C ALA A 32 1.025 22.606 12.764 1.00 9.51 C +ATOM 63 O ALA A 32 2.123 22.061 12.667 1.00 8.92 O +ATOM 64 CB ALA A 32 -0.996 21.400 13.656 1.00 11.50 C +ATOM 65 N LYS A 33 0.564 23.428 11.823 1.00 7.29 N +ATOM 66 CA LYS A 33 1.410 23.749 10.677 1.00 9.14 C +ATOM 67 C LYS A 33 2.764 24.287 11.101 1.00 10.78 C +ATOM 68 O LYS A 33 3.840 23.799 10.774 1.00 13.36 O +ATOM 69 CB LYS A 33 0.712 24.798 9.806 1.00 11.37 C +ATOM 70 CG LYS A 33 1.626 25.494 8.817 1.00 13.11 C +ATOM 71 CD LYS A 33 2.122 24.506 7.772 1.00 17.41 C +ATOM 72 CE LYS A 33 2.521 25.215 6.488 1.00 21.28 C +ATOM 73 NZ LYS A 33 2.996 24.232 5.471 1.00 33.94 N +ATOM 74 N PHE A 34 2.730 25.368 11.878 1.00 12.63 N +ATOM 75 CA PHE A 34 3.993 25.975 12.282 1.00 16.61 C +ATOM 76 C PHE A 34 4.732 25.211 13.363 1.00 17.88 C +ATOM 77 O PHE A 34 5.963 25.325 13.494 1.00 21.18 O +ATOM 78 CB PHE A 34 3.674 27.433 12.691 1.00 16.11 C +ATOM 79 CG PHE A 34 3.278 28.213 11.436 1.00 14.84 C +ATOM 80 CD1 PHE A 34 4.106 28.158 10.326 1.00 14.81 C +ATOM 81 CD2 PHE A 34 2.122 28.964 11.382 1.00 15.10 C +ATOM 82 CE1 PHE A 34 3.787 28.847 9.166 1.00 16.08 C +ATOM 83 CE2 PHE A 34 1.795 29.651 10.221 1.00 16.35 C +ATOM 84 CZ PHE A 34 2.622 29.596 9.112 1.00 15.36 C +ATOM 85 N ASN A 37 4.893 21.197 11.021 1.00 11.67 N +ATOM 86 CA ASN A 37 4.633 21.057 9.606 1.00 13.41 C +ATOM 87 C ASN A 37 3.713 19.871 9.328 1.00 12.77 C +ATOM 88 O ASN A 37 3.820 19.210 8.294 1.00 12.00 O +ATOM 89 CB ASN A 37 5.961 20.924 8.854 1.00 17.58 C +ATOM 90 CG ASN A 37 5.825 21.307 7.393 1.00 21.54 C +ATOM 91 OD1 ASN A 37 4.882 22.006 7.012 1.00 27.69 O +ATOM 92 ND2 ASN A 37 6.768 20.844 6.577 1.00 27.05 N +ATOM 93 N PHE A 38 2.797 19.600 10.247 1.00 12.64 N +ATOM 94 CA PHE A 38 1.788 18.565 10.076 1.00 12.71 C +ATOM 95 C PHE A 38 2.355 17.151 10.174 1.00 13.33 C +ATOM 96 O PHE A 38 1.700 16.215 9.711 1.00 12.05 O +ATOM 97 CB PHE A 38 1.105 18.707 8.716 1.00 11.39 C +ATOM 98 CG PHE A 38 0.277 19.966 8.546 1.00 12.91 C +ATOM 99 CD1 PHE A 38 -0.411 20.513 9.612 1.00 14.96 C +ATOM 100 CD2 PHE A 38 0.198 20.575 7.310 1.00 16.66 C +ATOM 101 CE1 PHE A 38 -1.185 21.653 9.455 1.00 16.55 C +ATOM 102 CE2 PHE A 38 -0.570 21.716 7.136 1.00 17.80 C +ATOM 103 CZ PHE A 38 -1.257 22.246 8.211 1.00 17.34 C +ATOM 104 N ARG A 114 2.892 33.307 15.300 1.00 15.34 N +ATOM 105 CA ARG A 114 2.634 33.159 13.867 1.00 16.25 C +ATOM 106 C ARG A 114 1.159 33.053 13.513 1.00 16.94 C +ATOM 107 O ARG A 114 0.831 33.273 12.340 1.00 13.10 O +ATOM 108 CB ARG A 114 3.403 31.923 13.352 1.00 14.29 C +ATOM 109 CG ARG A 114 4.885 32.036 13.679 1.00 16.24 C +ATOM 110 CD ARG A 114 5.771 30.983 13.089 1.00 18.12 C +ATOM 111 NE ARG A 114 5.935 31.080 11.637 1.00 18.19 N +ATOM 112 CZ ARG A 114 6.744 30.264 10.965 1.00 17.74 C +ATOM 113 NH1 ARG A 114 7.445 29.321 11.584 1.00 14.78 N +ATOM 114 NH2 ARG A 114 6.846 30.399 9.652 1.00 16.93 N +ATOM 115 N CYS A 115 0.299 32.740 14.479 1.00 13.66 N +ATOM 116 CA CYS A 115 -1.110 32.556 14.179 1.00 13.56 C +ATOM 117 C CYS A 115 -2.072 33.529 14.854 1.00 15.65 C +ATOM 118 O CYS A 115 -3.038 33.942 14.216 1.00 8.58 O +ATOM 119 CB CYS A 115 -1.559 31.168 14.659 1.00 13.25 C +ATOM 120 SG CYS A 115 -0.617 29.834 13.918 1.00 12.23 S +ATOM 121 N THR A 118 -3.961 36.688 13.319 1.00 18.16 N +ATOM 122 CA THR A 118 -3.980 36.553 11.866 1.00 17.52 C +ATOM 123 C THR A 118 -5.332 36.002 11.430 1.00 17.58 C +ATOM 124 O THR A 118 -6.146 35.579 12.251 1.00 17.21 O +ATOM 125 CB THR A 118 -2.826 35.652 11.388 1.00 17.80 C +ATOM 126 OG1 THR A 118 -3.063 34.279 11.736 1.00 15.14 O +ATOM 127 CG2 THR A 118 -1.535 36.057 12.094 1.00 15.40 C +ATOM 128 N ASP A 119 -5.621 35.983 10.135 1.00 19.45 N +ATOM 129 CA ASP A 119 -6.893 35.398 9.688 1.00 19.02 C +ATOM 130 C ASP A 119 -6.780 33.893 9.685 1.00 18.04 C +ATOM 131 O ASP A 119 -6.669 33.211 8.666 1.00 17.71 O +ATOM 132 CB ASP A 119 -7.241 35.947 8.311 1.00 21.94 C +ATOM 133 CG ASP A 119 -8.366 35.198 7.624 1.00 27.28 C +ATOM 134 OD1 ASP A 119 -9.135 34.480 8.300 1.00 29.28 O +ATOM 135 OD2 ASP A 119 -8.461 35.341 6.383 1.00 34.94 O +ATOM 136 N VAL A 120 -6.809 33.280 10.872 1.00 19.46 N +ATOM 137 CA VAL A 120 -6.545 31.842 10.932 1.00 19.55 C +ATOM 138 C VAL A 120 -7.581 31.033 10.171 1.00 21.91 C +ATOM 139 O VAL A 120 -7.384 29.862 9.842 1.00 23.85 O +ATOM 140 CB VAL A 120 -6.510 31.359 12.392 1.00 18.88 C +ATOM 141 CG1 VAL A 120 -5.551 32.187 13.231 1.00 16.69 C +ATOM 142 CG2 VAL A 120 -7.918 31.425 12.965 1.00 19.80 C +ATOM 143 N GLN A 121 -8.724 31.639 9.884 1.00 23.72 N +ATOM 144 CA GLN A 121 -9.775 31.017 9.093 1.00 25.96 C +ATOM 145 C GLN A 121 -9.233 30.519 7.765 1.00 23.72 C +ATOM 146 O GLN A 121 -9.676 29.504 7.217 1.00 22.39 O +ATOM 147 CB GLN A 121 -10.889 32.057 8.934 1.00 32.72 C +ATOM 148 CG GLN A 121 -12.294 31.485 8.849 1.00 40.13 C +ATOM 149 CD GLN A 121 -12.725 31.326 7.400 1.00 47.55 C +ATOM 150 OE1 GLN A 121 -12.921 30.212 6.907 1.00 57.38 O +ATOM 151 NE2 GLN A 121 -12.864 32.456 6.712 1.00 55.12 N +ATOM 152 N ALA A 122 -8.243 31.214 7.192 1.00 20.12 N +ATOM 153 CA ALA A 122 -7.679 30.742 5.933 1.00 20.14 C +ATOM 154 C ALA A 122 -7.152 29.316 6.022 1.00 20.79 C +ATOM 155 O ALA A 122 -7.047 28.584 5.026 1.00 17.24 O +ATOM 156 CB ALA A 122 -6.580 31.698 5.485 1.00 26.50 C +ATOM 157 N TRP A 123 -6.792 28.841 7.222 1.00 17.27 N +ATOM 158 CA TRP A 123 -6.268 27.476 7.279 1.00 15.99 C +ATOM 159 C TRP A 123 -7.315 26.412 7.018 1.00 16.37 C +ATOM 160 O TRP A 123 -6.964 25.241 6.825 1.00 19.93 O +ATOM 161 CB TRP A 123 -5.592 27.227 8.650 1.00 15.31 C +ATOM 162 CG TRP A 123 -4.327 28.050 8.686 1.00 16.14 C +ATOM 163 CD1 TRP A 123 -4.112 29.237 9.319 1.00 15.02 C +ATOM 164 CD2 TRP A 123 -3.104 27.704 8.026 1.00 13.98 C +ATOM 165 NE1 TRP A 123 -2.822 29.653 9.096 1.00 13.61 N +ATOM 166 CE2 TRP A 123 -2.184 28.731 8.308 1.00 15.58 C +ATOM 167 CE3 TRP A 123 -2.716 26.624 7.233 1.00 14.25 C +ATOM 168 CZ2 TRP A 123 -0.878 28.708 7.814 1.00 16.45 C +ATOM 169 CZ3 TRP A 123 -1.426 26.601 6.745 1.00 16.07 C +ATOM 170 CH2 TRP A 123 -0.525 27.633 7.037 1.00 16.61 C +ATOM 171 N ILE A 124 -8.605 26.752 7.003 1.00 16.00 N +ATOM 172 CA ILE A 124 -9.550 25.650 6.750 1.00 19.20 C +ATOM 173 C ILE A 124 -10.343 25.907 5.480 1.00 21.57 C +ATOM 174 O ILE A 124 -11.202 25.123 5.088 1.00 23.15 O +ATOM 175 CB ILE A 124 -10.486 25.436 7.939 1.00 18.57 C +ATOM 176 CG1 ILE A 124 -11.225 26.693 8.417 1.00 19.09 C +ATOM 177 CG2 ILE A 124 -9.717 24.816 9.098 1.00 15.06 C +ATOM 178 CD1 ILE A 124 -11.919 26.446 9.744 1.00 22.78 C +ATOM 179 N ARG A 125 -10.016 27.030 4.853 1.00 23.84 N +ATOM 180 CA ARG A 125 -10.620 27.392 3.581 1.00 29.87 C +ATOM 181 C ARG A 125 -10.521 26.220 2.609 1.00 27.06 C +ATOM 182 O ARG A 125 -9.458 25.606 2.533 1.00 23.27 O +ATOM 183 CB ARG A 125 -9.933 28.630 2.999 1.00 39.05 C +ATOM 184 CG ARG A 125 -8.792 28.310 2.041 1.00 46.05 C +ATOM 185 CD ARG A 125 -7.552 29.143 2.332 1.00 50.08 C +ATOM 186 NE ARG A 125 -6.334 28.332 2.256 1.00 53.06 N +ATOM 187 CZ ARG A 125 -5.243 28.746 1.618 1.00 55.99 C +ATOM 188 NH1 ARG A 125 -5.244 29.937 1.024 1.00 58.35 N +ATOM 189 NH2 ARG A 125 -4.166 27.974 1.578 1.00 57.24 N +ATOM 190 N GLY A 126 -11.601 25.917 1.909 1.00 26.78 N +ATOM 191 CA GLY A 126 -11.664 24.861 0.923 1.00 24.80 C +ATOM 192 C GLY A 126 -11.926 23.471 1.435 1.00 22.74 C +ATOM 193 O GLY A 126 -12.251 22.546 0.674 1.00 24.67 O +ATOM 194 N CYS A 127 -11.795 23.239 2.742 1.00 19.77 N +ATOM 195 CA CYS A 127 -11.995 21.865 3.202 1.00 19.62 C +ATOM 196 C CYS A 127 -13.459 21.487 3.319 1.00 22.08 C +ATOM 197 O CYS A 127 -14.328 22.319 3.560 1.00 19.22 O +ATOM 198 CB CYS A 127 -11.308 21.670 4.563 1.00 19.87 C +ATOM 199 SG CYS A 127 -9.629 22.339 4.570 1.00 18.60 S +HETATM 200 O HOH A 207 4.107 33.273 9.973 1.00 14.25 O +HETATM 201 O HOH A 211 8.133 28.132 8.323 1.00 24.37 O +HETATM 202 O HOH A 214 1.915 33.973 9.937 1.00 18.92 O +HETATM 203 O HOH A 217 -11.170 29.018 11.936 1.00 22.15 O +HETATM 204 O HOH A 227 -2.919 32.791 9.988 1.00 26.55 O +HETATM 205 O HOH A 239 1.121 31.396 5.276 1.00 44.70 O +HETATM 206 O HOH A 243 -9.396 33.290 3.592 1.00 55.90 O +HETATM 207 O HOH A 249 -0.520 24.174 3.789 1.00 43.68 O +HETATM 208 O HOH A 258 5.632 33.443 7.643 1.00 27.80 O +HETATM 209 O HOH A 259 -11.747 35.105 6.874 1.00 47.69 O +HETATM 210 O HOH A 260 6.561 26.773 7.166 1.00 46.36 O +HETATM 211 O HOH A 269 -8.993 33.682 0.911 1.00 63.25 O +HETATM 212 O HOH A 271 3.753 23.842 2.616 1.00 38.75 O +HETATM 213 O HOH A 273 -0.147 36.144 8.908 1.00 29.93 O +HETATM 214 O HOH A 279 -2.121 40.033 10.725 1.00 61.67 O +HETATM 215 O HOH A 282 6.770 24.789 1.216 1.00 48.02 O +HETATM 216 O HOH A 284 -10.256 35.313 1.926 1.00 51.59 O +CONECT 1 2 +CONECT 2 3 +CONECT 3 4 4 5 +CONECT 5 6 +CONECT 6 7 9 +CONECT 7 8 8 16 +CONECT 9 10 +CONECT 10 11 +CONECT 11 12 +CONECT 12 13 +CONECT 13 14 15 15 +CONECT 16 17 +CONECT 17 18 20 +CONECT 18 19 19 +CONECT 20 21 +CONECT 21 199 +CONECT 22 23 +CONECT 23 24 26 +CONECT 24 25 25 30 +CONECT 26 27 +CONECT 27 28 29 +CONECT 30 31 +CONECT 31 32 +CONECT 32 33 33 34 +CONECT 34 35 +CONECT 35 36 38 +CONECT 36 37 37 +CONECT 38 39 +CONECT 39 40 40 41 +CONECT 42 43 +CONECT 43 44 46 +CONECT 44 45 45 49 +CONECT 46 47 48 +CONECT 49 50 +CONECT 50 51 53 +CONECT 51 52 52 55 +CONECT 53 54 +CONECT 54 120 +CONECT 55 56 +CONECT 56 57 59 +CONECT 57 58 58 60 +CONECT 60 61 +CONECT 61 62 64 +CONECT 62 63 63 65 +CONECT 65 66 +CONECT 66 67 69 +CONECT 67 68 68 74 +CONECT 69 70 +CONECT 70 71 +CONECT 71 72 +CONECT 72 73 +CONECT 74 75 +CONECT 75 76 78 +CONECT 76 77 77 +CONECT 78 79 +CONECT 79 80 80 81 +CONECT 80 82 +CONECT 81 83 83 +CONECT 82 84 84 +CONECT 83 84 +CONECT 85 86 +CONECT 86 87 89 +CONECT 87 88 88 93 +CONECT 89 90 +CONECT 90 91 91 92 +CONECT 93 94 +CONECT 94 95 97 +CONECT 95 96 96 +CONECT 97 98 +CONECT 98 99 99 100 +CONECT 99 101 +CONECT 100 102 102 +CONECT 101 103 103 +CONECT 102 103 +CONECT 104 105 +CONECT 105 106 108 +CONECT 106 107 107 115 +CONECT 108 109 +CONECT 109 110 +CONECT 110 111 +CONECT 111 112 +CONECT 112 113 114 114 +CONECT 115 116 +CONECT 116 117 119 +CONECT 117 118 118 +CONECT 119 120 +CONECT 121 122 +CONECT 122 123 125 +CONECT 123 124 124 128 +CONECT 125 126 127 +CONECT 128 129 +CONECT 129 130 132 +CONECT 130 131 131 136 +CONECT 132 133 +CONECT 133 134 134 135 +CONECT 136 137 +CONECT 137 138 140 +CONECT 138 139 139 143 +CONECT 140 141 142 +CONECT 143 144 +CONECT 144 145 147 +CONECT 145 146 146 152 +CONECT 147 148 +CONECT 148 149 +CONECT 149 150 150 151 +CONECT 152 153 +CONECT 153 154 156 +CONECT 154 155 155 157 +CONECT 157 158 +CONECT 158 159 161 +CONECT 159 160 160 171 +CONECT 161 162 +CONECT 162 163 163 164 +CONECT 163 165 +CONECT 164 166 166 167 +CONECT 165 166 +CONECT 166 168 +CONECT 167 169 169 +CONECT 168 170 170 +CONECT 169 170 +CONECT 171 172 +CONECT 172 173 175 +CONECT 173 174 174 179 +CONECT 175 176 177 +CONECT 176 178 +CONECT 179 180 +CONECT 180 181 183 +CONECT 181 182 182 190 +CONECT 183 184 +CONECT 184 185 +CONECT 185 186 +CONECT 186 187 +CONECT 187 188 189 189 +CONECT 190 191 +CONECT 191 192 +CONECT 192 193 193 194 +CONECT 194 195 +CONECT 195 196 198 +CONECT 196 197 197 +CONECT 198 199 +END