Datasets
Models
240 lines (239 with data), 18.7 kB
HEADER 1K9Q_POCKET COMPND 1K9Q_POCKET REMARK GENERATED BY X-TOOL on Mon Nov 18 16:00:32 2013 ATOM 1 N GLY 16 -12.231 -3.018 0.413 1.00 0.00 N ATOM 2 H GLY 16 -12.702 -3.265 -0.480 1.00 0.00 H ATOM 3 CA GLY 16 -12.292 -1.619 0.928 1.00 0.00 C ATOM 4 C GLY 16 -10.874 -1.103 1.168 1.00 0.00 C ATOM 5 O GLY 16 -10.574 -0.537 2.201 1.00 0.00 O ATOM 6 N TRP 17 -9.994 -1.300 0.224 1.00 0.00 N ATOM 7 H TRP 17 -10.270 -1.786 -0.653 1.00 0.00 H ATOM 8 CA TRP 17 -8.592 -0.827 0.407 1.00 0.00 C ATOM 9 C TRP 17 -7.964 -0.462 -0.940 1.00 0.00 C ATOM 10 O TRP 17 -7.447 -1.310 -1.640 1.00 0.00 O ATOM 11 CB TRP 17 -7.855 -2.018 1.019 1.00 0.00 C ATOM 12 CG TRP 17 -7.660 -1.796 2.484 1.00 0.00 C ATOM 13 CD1 TRP 17 -8.550 -2.123 3.449 1.00 0.00 C ATOM 14 CD2 TRP 17 -6.512 -1.219 3.166 1.00 0.00 C ATOM 15 NE1 TRP 17 -8.021 -1.780 4.680 1.00 0.00 N ATOM 16 HE1 TRP 17 -8.509 -1.927 5.587 1.00 0.00 H ATOM 17 CE2 TRP 17 -6.765 -1.218 4.557 1.00 0.00 C ATOM 18 CE3 TRP 17 -5.287 -0.700 2.712 1.00 0.00 C ATOM 19 CZ2 TRP 17 -5.833 -0.719 5.468 1.00 0.00 C ATOM 20 CZ3 TRP 17 -4.348 -0.197 3.626 1.00 0.00 C ATOM 21 CH2 TRP 17 -4.620 -0.206 5.001 1.00 0.00 C ATOM 22 N GLU 18 -7.981 0.791 -1.304 1.00 0.00 N ATOM 23 H GLU 18 -8.427 1.508 -0.696 1.00 0.00 H ATOM 24 CA GLU 18 -7.356 1.187 -2.599 1.00 0.00 C ATOM 25 C GLU 18 -5.840 1.217 -2.428 1.00 0.00 C ATOM 26 O GLU 18 -5.319 0.887 -1.382 1.00 0.00 O ATOM 27 CB GLU 18 -7.884 2.594 -2.904 1.00 0.00 C ATOM 28 CG GLU 18 -7.789 2.865 -4.408 1.00 0.00 C ATOM 29 CD GLU 18 -9.183 3.161 -4.964 1.00 0.00 C ATOM 30 OE1 GLU 18 -9.820 4.072 -4.457 1.00 0.00 O ATOM 31 OE2 GLU 18 -9.591 2.474 -5.885 1.00 0.00 O ATOM 32 N MET 19 -5.128 1.625 -3.434 1.00 0.00 N ATOM 33 H MET 19 -5.592 1.902 -4.323 1.00 0.00 H ATOM 34 CA MET 19 -3.651 1.696 -3.314 1.00 0.00 C ATOM 35 C MET 19 -3.134 2.853 -4.151 1.00 0.00 C ATOM 36 O MET 19 -3.853 3.430 -4.942 1.00 0.00 O ATOM 37 CB MET 19 -3.126 0.374 -3.847 1.00 0.00 C ATOM 38 CG MET 19 -3.597 0.164 -5.288 1.00 0.00 C ATOM 39 SD MET 19 -5.206 -0.671 -5.290 1.00 0.00 S ATOM 40 CE MET 19 -4.700 -2.155 -4.384 1.00 0.00 C ATOM 41 N ALA 20 -1.897 3.208 -3.981 1.00 0.00 N ATOM 42 H ALA 20 -1.296 2.702 -3.299 1.00 0.00 H ATOM 43 CA ALA 20 -1.346 4.339 -4.765 1.00 0.00 C ATOM 44 C ALA 20 0.162 4.449 -4.526 1.00 0.00 C ATOM 45 O ALA 20 0.661 4.105 -3.472 1.00 0.00 O ATOM 46 CB ALA 20 -2.098 5.563 -4.234 1.00 0.00 C ATOM 47 N LYS 21 0.897 4.907 -5.502 1.00 0.00 N ATOM 48 H LYS 21 0.455 5.193 -6.399 1.00 0.00 H ATOM 49 CA LYS 21 2.372 5.018 -5.326 1.00 0.00 C ATOM 50 C LYS 21 2.771 6.465 -5.034 1.00 0.00 C ATOM 51 O LYS 21 2.415 7.377 -5.755 1.00 0.00 O ATOM 52 CB LYS 21 2.970 4.547 -6.656 1.00 0.00 C ATOM 53 CG LYS 21 2.545 5.496 -7.780 1.00 0.00 C ATOM 54 CD LYS 21 3.744 6.342 -8.214 1.00 0.00 C ATOM 55 CE LYS 21 3.817 6.378 -9.741 1.00 0.00 C ATOM 56 NZ LYS 21 3.504 7.789 -10.105 1.00 0.00 N ATOM 57 HZ1 LYS 21 2.554 8.033 -9.758 1.00 0.00 H ATOM 58 HZ2 LYS 21 4.206 8.422 -9.670 1.00 0.00 H ATOM 59 HZ3 LYS 21 3.534 7.894 -11.139 1.00 0.00 H ATOM 60 N THR 22 3.507 6.683 -3.980 1.00 0.00 N ATOM 61 H THR 22 3.801 5.889 -3.376 1.00 0.00 H ATOM 62 CA THR 22 3.926 8.074 -3.642 1.00 0.00 C ATOM 63 C THR 22 5.437 8.246 -3.839 1.00 0.00 C ATOM 64 O THR 22 6.030 9.186 -3.347 1.00 0.00 O ATOM 65 CB THR 22 3.552 8.254 -2.170 1.00 0.00 C ATOM 66 OG1 THR 22 3.856 9.582 -1.765 1.00 0.00 O ATOM 67 HG1 THR 22 4.825 9.748 -1.883 1.00 0.00 H ATOM 68 CG2 THR 22 4.342 7.264 -1.315 1.00 0.00 C ATOM 69 N SER 23 6.067 7.351 -4.553 1.00 0.00 N ATOM 70 H SER 23 5.544 6.552 -4.966 1.00 0.00 H ATOM 71 CA SER 23 7.539 7.477 -4.775 1.00 0.00 C ATOM 72 C SER 23 8.038 6.375 -5.715 1.00 0.00 C ATOM 73 O SER 23 7.294 5.848 -6.520 1.00 0.00 O ATOM 74 CB SER 23 8.167 7.321 -3.389 1.00 0.00 C ATOM 75 OG SER 23 9.037 8.415 -3.138 1.00 0.00 O ATOM 76 HG SER 23 8.522 9.260 -3.175 1.00 0.00 H ATOM 77 N GLN 26 6.603 3.327 -4.261 1.00 0.00 N ATOM 78 H GLN 26 6.928 4.189 -4.744 1.00 0.00 H ATOM 79 CA GLN 26 6.022 3.410 -2.894 1.00 0.00 C ATOM 80 C GLN 26 4.515 3.162 -2.957 1.00 0.00 C ATOM 81 O GLN 26 3.718 4.023 -2.638 1.00 0.00 O ATOM 82 CB GLN 26 6.320 4.832 -2.417 1.00 0.00 C ATOM 83 CG GLN 26 6.314 4.865 -0.887 1.00 0.00 C ATOM 84 CD GLN 26 7.626 4.283 -0.358 1.00 0.00 C ATOM 85 OE1 GLN 26 7.631 3.254 0.287 1.00 0.00 O ATOM 86 NE2 GLN 26 8.747 4.903 -0.606 1.00 0.00 N ATOM 87 1HE2 GLN 26 9.645 4.516 -0.251 1.00 0.00 H ATOM 88 2HE2 GLN 26 8.743 5.784 -1.158 1.00 0.00 H ATOM 89 N ARG 27 4.124 1.985 -3.375 1.00 0.00 N ATOM 90 H ARG 27 4.832 1.273 -3.644 1.00 0.00 H ATOM 91 CA ARG 27 2.665 1.654 -3.470 1.00 0.00 C ATOM 92 C ARG 27 2.022 1.674 -2.087 1.00 0.00 C ATOM 93 O ARG 27 1.704 0.639 -1.533 1.00 0.00 O ATOM 94 CB ARG 27 2.573 0.230 -4.045 1.00 0.00 C ATOM 95 CG ARG 27 3.557 -0.693 -3.323 1.00 0.00 C ATOM 96 CD ARG 27 2.850 -1.979 -2.915 1.00 0.00 C ATOM 97 NE ARG 27 3.612 -3.070 -3.593 1.00 0.00 N ATOM 98 HE ARG 27 4.283 -3.645 -3.044 1.00 0.00 H ATOM 99 CZ ARG 27 3.447 -3.314 -4.873 1.00 0.00 C ATOM 100 NH1 ARG 27 2.609 -2.608 -5.593 1.00 0.00 N ATOM 101 1HH1 ARG 27 2.062 -1.841 -5.152 1.00 0.00 H ATOM 102 2HH1 ARG 27 2.491 -2.815 -6.605 1.00 0.00 H ATOM 103 NH2 ARG 27 4.126 -4.274 -5.436 1.00 0.00 N ATOM 104 1HH2 ARG 27 4.792 -4.840 -4.872 1.00 0.00 H ATOM 105 2HH2 ARG 27 4.002 -4.474 -6.449 1.00 0.00 H ATOM 106 N TYR 28 1.803 2.830 -1.530 1.00 0.00 N ATOM 107 H TYR 28 2.080 3.709 -2.011 1.00 0.00 H ATOM 108 CA TYR 28 1.151 2.873 -0.196 1.00 0.00 C ATOM 109 C TYR 28 -0.307 2.477 -0.374 1.00 0.00 C ATOM 110 O TYR 28 -0.932 2.809 -1.363 1.00 0.00 O ATOM 111 CB TYR 28 1.322 4.310 0.320 1.00 0.00 C ATOM 112 CG TYR 28 0.411 5.249 -0.424 1.00 0.00 C ATOM 113 CD1 TYR 28 -0.903 5.429 0.014 1.00 0.00 C ATOM 114 CD2 TYR 28 0.876 5.932 -1.550 1.00 0.00 C ATOM 115 CE1 TYR 28 -1.755 6.293 -0.675 1.00 0.00 C ATOM 116 CE2 TYR 28 0.025 6.796 -2.241 1.00 0.00 C ATOM 117 CZ TYR 28 -1.292 6.979 -1.805 1.00 0.00 C ATOM 118 OH TYR 28 -2.135 7.833 -2.486 1.00 0.00 O ATOM 119 HH TYR 28 -3.021 7.842 -2.044 1.00 0.00 H ATOM 120 N PHE 29 -0.836 1.723 0.538 1.00 0.00 N ATOM 121 H PHE 29 -0.287 1.447 1.377 1.00 0.00 H ATOM 122 CA PHE 29 -2.230 1.261 0.369 1.00 0.00 C ATOM 123 C PHE 29 -3.232 2.179 1.048 1.00 0.00 C ATOM 124 O PHE 29 -3.088 2.582 2.185 1.00 0.00 O ATOM 125 CB PHE 29 -2.217 -0.150 0.923 1.00 0.00 C ATOM 126 CG PHE 29 -1.538 -0.979 -0.129 1.00 0.00 C ATOM 127 CD1 PHE 29 -2.204 -1.210 -1.328 1.00 0.00 C ATOM 128 CD2 PHE 29 -0.242 -1.465 0.059 1.00 0.00 C ATOM 129 CE1 PHE 29 -1.590 -1.937 -2.349 1.00 0.00 C ATOM 130 CE2 PHE 29 0.381 -2.190 -0.963 1.00 0.00 C ATOM 131 CZ PHE 29 -0.295 -2.426 -2.168 1.00 0.00 C ATOM 132 N LEU 30 -4.238 2.524 0.300 1.00 0.00 N ATOM 133 H LEU 30 -4.304 2.143 -0.666 1.00 0.00 H ATOM 134 CA LEU 30 -5.294 3.445 0.785 1.00 0.00 C ATOM 135 C LEU 30 -6.419 2.676 1.482 1.00 0.00 C ATOM 136 O LEU 30 -7.236 2.039 0.847 1.00 0.00 O ATOM 137 CB LEU 30 -5.802 4.080 -0.506 1.00 0.00 C ATOM 138 CG LEU 30 -4.933 5.276 -0.868 1.00 0.00 C ATOM 139 CD1 LEU 30 -5.357 5.817 -2.234 1.00 0.00 C ATOM 140 CD2 LEU 30 -5.109 6.368 0.188 1.00 0.00 C ATOM 141 N ASN 31 -6.479 2.746 2.783 1.00 0.00 N ATOM 142 H ASN 31 -5.770 3.297 3.309 1.00 0.00 H ATOM 143 CA ASN 31 -7.564 2.036 3.514 1.00 0.00 C ATOM 144 C ASN 31 -8.882 2.790 3.326 1.00 0.00 C ATOM 145 O ASN 31 -9.022 3.919 3.749 1.00 0.00 O ATOM 146 CB ASN 31 -7.139 2.058 4.982 1.00 0.00 C ATOM 147 CG ASN 31 -8.058 1.143 5.792 1.00 0.00 C ATOM 148 OD1 ASN 31 -8.961 0.538 5.251 1.00 0.00 O ATOM 149 ND2 ASN 31 -7.864 1.015 7.077 1.00 0.00 N ATOM 150 1HD2 ASN 31 -8.483 0.395 7.637 1.00 0.00 H ATOM 151 2HD2 ASN 31 -7.090 1.533 7.540 1.00 0.00 H ATOM 152 N HIS 32 -9.843 2.183 2.685 1.00 0.00 N ATOM 153 H HIS 32 -9.701 1.217 2.328 1.00 0.00 H ATOM 154 CA HIS 32 -11.145 2.877 2.465 1.00 0.00 C ATOM 155 C HIS 32 -12.024 2.774 3.715 1.00 0.00 C ATOM 156 O HIS 32 -12.496 3.765 4.236 1.00 0.00 O ATOM 157 CB HIS 32 -11.793 2.141 1.292 1.00 0.00 C ATOM 158 CG HIS 32 -12.029 3.105 0.162 1.00 0.00 C ATOM 159 ND1 HIS 32 -13.210 3.820 0.035 1.00 0.00 N ATOM 160 CD2 HIS 32 -11.248 3.482 -0.903 1.00 0.00 C ATOM 161 CE1 HIS 32 -13.107 4.582 -1.069 1.00 0.00 C ATOM 162 NE2 HIS 32 -11.930 4.414 -1.678 1.00 0.00 N ATOM 163 N ILE 33 -12.247 1.583 4.201 1.00 0.00 N ATOM 164 H ILE 33 -11.832 0.748 3.741 1.00 0.00 H ATOM 165 CA ILE 33 -13.097 1.419 5.417 1.00 0.00 C ATOM 166 C ILE 33 -12.598 2.331 6.543 1.00 0.00 C ATOM 167 O ILE 33 -13.338 2.691 7.437 1.00 0.00 O ATOM 168 CB ILE 33 -12.955 -0.053 5.809 1.00 0.00 C ATOM 169 CG1 ILE 33 -11.473 -0.406 5.960 1.00 0.00 C ATOM 170 CG2 ILE 33 -13.578 -0.933 4.725 1.00 0.00 C ATOM 171 CD1 ILE 33 -11.307 -1.457 7.059 1.00 0.00 C ATOM 172 N ASP 34 -11.349 2.710 6.503 1.00 0.00 N ATOM 173 H ASP 34 -10.733 2.389 5.729 1.00 0.00 H ATOM 174 CA ASP 34 -10.805 3.603 7.568 1.00 0.00 C ATOM 175 C ASP 34 -10.280 4.911 6.958 1.00 0.00 C ATOM 176 O ASP 34 -9.905 5.826 7.666 1.00 0.00 O ATOM 177 CB ASP 34 -9.660 2.810 8.200 1.00 0.00 C ATOM 178 CG ASP 34 -9.616 3.091 9.703 1.00 0.00 C ATOM 179 OD1 ASP 34 -9.609 4.255 10.069 1.00 0.00 O ATOM 180 OD2 ASP 34 -9.589 2.136 10.463 1.00 0.00 O ATOM 181 N GLN 35 -10.250 5.011 5.654 1.00 0.00 N ATOM 182 H GLN 35 -10.575 4.218 5.065 1.00 0.00 H ATOM 183 CA GLN 35 -9.751 6.260 5.009 1.00 0.00 C ATOM 184 C GLN 35 -8.343 6.598 5.512 1.00 0.00 C ATOM 185 O GLN 35 -8.152 7.535 6.262 1.00 0.00 O ATOM 186 CB GLN 35 -10.743 7.349 5.420 1.00 0.00 C ATOM 187 CG GLN 35 -12.158 6.927 5.018 1.00 0.00 C ATOM 188 CD GLN 35 -12.963 8.163 4.611 1.00 0.00 C ATOM 189 OE1 GLN 35 -13.152 9.066 5.401 1.00 0.00 O ATOM 190 NE2 GLN 35 -13.448 8.241 3.402 1.00 0.00 N ATOM 191 1HE2 GLN 35 -13.997 9.077 3.115 1.00 0.00 H ATOM 192 2HE2 GLN 35 -13.286 7.468 2.726 1.00 0.00 H ATOM 193 N THR 36 -7.358 5.847 5.103 1.00 0.00 N ATOM 194 H THR 36 -7.542 5.050 4.461 1.00 0.00 H ATOM 195 CA THR 36 -5.964 6.135 5.560 1.00 0.00 C ATOM 196 C THR 36 -4.949 5.575 4.559 1.00 0.00 C ATOM 197 O THR 36 -5.305 4.911 3.605 1.00 0.00 O ATOM 198 CB THR 36 -5.806 5.435 6.918 1.00 0.00 C ATOM 199 OG1 THR 36 -7.081 5.076 7.439 1.00 0.00 O ATOM 200 HG1 THR 36 -7.630 5.892 7.557 1.00 0.00 H ATOM 201 CG2 THR 36 -5.106 6.378 7.897 1.00 0.00 C ATOM 202 N THR 37 -3.687 5.836 4.771 1.00 0.00 N ATOM 203 H THR 37 -3.407 6.407 5.594 1.00 0.00 H ATOM 204 CA THR 37 -2.645 5.317 3.835 1.00 0.00 C ATOM 205 C THR 37 -1.553 4.583 4.617 1.00 0.00 C ATOM 206 O THR 37 -1.099 5.041 5.647 1.00 0.00 O ATOM 207 CB THR 37 -2.053 6.555 3.148 1.00 0.00 C ATOM 208 OG1 THR 37 -1.332 7.321 4.103 1.00 0.00 O ATOM 209 HG1 THR 37 -0.949 8.120 3.662 1.00 0.00 H ATOM 210 CG2 THR 37 -3.170 7.410 2.547 1.00 0.00 C ATOM 211 N THR 38 -1.123 3.448 4.136 1.00 0.00 N ATOM 212 H THR 38 -1.524 3.071 3.254 1.00 0.00 H ATOM 213 CA THR 38 -0.056 2.694 4.853 1.00 0.00 C ATOM 214 C THR 38 0.840 1.968 3.845 1.00 0.00 C ATOM 215 O THR 38 0.388 1.518 2.811 1.00 0.00 O ATOM 216 CB THR 38 -0.797 1.690 5.737 1.00 0.00 C ATOM 217 OG1 THR 38 0.147 0.883 6.428 1.00 0.00 O ATOM 218 HG1 THR 38 -0.333 0.233 7.000 1.00 0.00 H ATOM 219 CG2 THR 38 -1.691 0.804 4.871 1.00 0.00 C ATOM 220 N TRP 39 2.106 1.855 4.136 1.00 0.00 N ATOM 221 H TRP 39 2.472 2.247 5.027 1.00 0.00 H ATOM 222 CA TRP 39 3.029 1.163 3.189 1.00 0.00 C ATOM 223 C TRP 39 2.632 -0.309 3.048 1.00 0.00 C ATOM 224 O TRP 39 1.522 -0.695 3.358 1.00 0.00 O ATOM 225 CB TRP 39 4.423 1.281 3.819 1.00 0.00 C ATOM 226 CG TRP 39 4.716 2.713 4.152 1.00 0.00 C ATOM 227 CD1 TRP 39 5.103 3.162 5.368 1.00 0.00 C ATOM 228 CD2 TRP 39 4.652 3.882 3.284 1.00 0.00 C ATOM 229 NE1 TRP 39 5.280 4.533 5.302 1.00 0.00 N ATOM 230 HE1 TRP 39 5.577 5.122 6.106 1.00 0.00 H ATOM 231 CE2 TRP 39 5.015 5.023 4.040 1.00 0.00 C ATOM 232 CE3 TRP 39 4.319 4.063 1.930 1.00 0.00 C ATOM 233 CZ2 TRP 39 5.044 6.298 3.472 1.00 0.00 C ATOM 234 CZ3 TRP 39 4.349 5.345 1.355 1.00 0.00 C ATOM 235 CH2 TRP 39 4.710 6.459 2.125 1.00 0.00 C END