Browse entries in the PDBbind-CN Database
HEADER 4U5T_COMPLEX COMPND 4U5T_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 37 ASP PRO ASP LEU GLU ILE ARG ALA ALA PHE LEU GLU LYS SEQRES 2 A 37 GLU ASN THR ALA LEU ARG THR GLU VAL ALA GLU LEU ARG SEQRES 3 A 37 LYS GLU VAL GLY ARG CYS LYS ASN ILE VAL SER SEQRES 1 B 37 ASP PRO ASP LEU GLU ILE ARG ALA ALA PHE LEU GLU LYS SEQRES 2 B 37 GLU ASN THR ALA LEU ARG THR GLU VAL ALA GLU LEU ARG SEQRES 3 B 37 LYS GLU VAL GLY ARG CYS LYS ASN ILE VAL SER HET UNN A 80 15 SSBOND 1 CYS A 33 CYS B 33 ATOM 1 N ASP A 2 -35.326 7.336 7.505 1.00 72.24 N ATOM 2 CA ASP A 2 -36.402 7.723 8.417 1.00 72.24 C ATOM 3 C ASP A 2 -35.985 8.657 9.574 1.00 72.24 C ATOM 4 O ASP A 2 -36.648 8.685 10.597 1.00 72.24 O ATOM 5 CB ASP A 2 -37.070 6.458 8.975 1.00 55.65 C ATOM 6 CG ASP A 2 -36.063 5.341 9.260 1.00 55.65 C ATOM 7 OD1 ASP A 2 -34.866 5.642 9.497 1.00 55.65 O ATOM 8 OD2 ASP A 2 -36.469 4.160 9.242 1.00 55.65 O ATOM 9 HN3 ASP A 2 -34.586 6.835 8.037 1.00 0.00 H ATOM 10 HN2 ASP A 2 -34.922 8.188 7.066 1.00 0.00 H ATOM 11 HN1 ASP A 2 -35.707 6.711 6.766 1.00 0.00 H ATOM 12 N PRO A 3 -34.938 9.481 9.394 1.00 86.73 N ATOM 13 CA PRO A 3 -34.335 10.120 10.554 1.00 86.73 C ATOM 14 C PRO A 3 -35.027 11.443 10.964 1.00 86.73 C ATOM 15 O PRO A 3 -34.347 12.468 11.071 1.00 86.73 O ATOM 16 CB PRO A 3 -32.896 10.363 10.071 1.00 86.99 C ATOM 17 CG PRO A 3 -33.061 10.723 8.642 1.00 86.99 C ATOM 18 CD PRO A 3 -34.356 10.047 8.156 1.00 86.99 C ATOM 19 N ASP A 4 -36.339 11.380 11.225 1.00 77.31 N ATOM 20 CA ASP A 4 -37.196 12.517 11.625 1.00 77.31 C ATOM 21 C ASP A 4 -36.749 13.876 11.132 1.00 77.31 C ATOM 22 O ASP A 4 -35.904 14.526 11.753 1.00 77.31 O ATOM 23 CB ASP A 4 -37.412 12.582 13.146 1.00 54.29 C ATOM 24 CG ASP A 4 -38.725 13.283 13.513 1.00 54.29 C ATOM 25 OD1 ASP A 4 -39.196 14.133 12.724 1.00 54.29 O ATOM 26 OD2 ASP A 4 -39.298 12.971 14.578 1.00 54.29 O ATOM 27 H ASP A 4 -36.795 10.450 11.139 1.00 0.00 H ATOM 28 N LEU A 5 -37.337 14.312 10.029 1.00 64.23 N ATOM 29 CA LEU A 5 -36.924 15.566 9.434 1.00 64.23 C ATOM 30 C LEU A 5 -37.059 16.695 10.431 1.00 64.23 C ATOM 31 O LEU A 5 -36.199 17.561 10.485 1.00 64.23 O ATOM 32 CB LEU A 5 -37.765 15.872 8.206 1.00 59.84 C ATOM 33 CG LEU A 5 -37.960 14.586 7.423 1.00 59.84 C ATOM 34 CD1 LEU A 5 -39.196 14.719 6.538 1.00 59.84 C ATOM 35 CD2 LEU A 5 -36.668 14.263 6.642 1.00 59.84 C ATOM 36 H LEU A 5 -38.096 13.753 9.589 1.00 0.00 H ATOM 37 N GLU A 6 -38.153 16.693 11.195 1.00 52.79 N ATOM 38 CA GLU A 6 -38.416 17.743 12.186 1.00 52.79 C ATOM 39 C GLU A 6 -37.125 17.994 12.962 1.00 52.79 C ATOM 40 O GLU A 6 -36.649 19.138 13.054 1.00 52.79 O ATOM 41 CB GLU A 6 -39.552 17.339 13.147 1.00 48.10 C ATOM 42 CG GLU A 6 -40.994 17.684 12.718 1.00 48.10 C ATOM 43 CD GLU A 6 -41.589 18.901 13.475 1.00 48.10 C ATOM 44 OE1 GLU A 6 -42.163 18.725 14.594 1.00 48.10 O ATOM 45 OE2 GLU A 6 -41.482 20.033 12.929 1.00 48.10 O ATOM 46 H GLU A 6 -38.842 15.922 11.085 1.00 0.00 H ATOM 47 N ILE A 7 -36.529 16.899 13.443 1.00 57.15 N ATOM 48 CA ILE A 7 -35.242 16.928 14.139 1.00 57.15 C ATOM 49 C ILE A 7 -34.094 17.312 13.227 1.00 57.15 C ATOM 50 O ILE A 7 -33.405 18.289 13.511 1.00 57.15 O ATOM 51 CB ILE A 7 -34.899 15.583 14.810 1.00 37.69 C ATOM 52 CG1 ILE A 7 -35.780 15.365 16.041 1.00 37.69 C ATOM 53 CG2 ILE A 7 -33.412 15.539 15.227 1.00 37.69 C ATOM 54 CD1 ILE A 7 -35.905 13.924 16.450 1.00 37.69 C ATOM 55 H ILE A 7 -37.003 15.982 13.317 1.00 0.00 H ATOM 56 N ARG A 8 -33.901 16.532 12.160 1.00 47.11 N ATOM 57 CA ARG A 8 -32.842 16.749 11.174 1.00 47.11 C ATOM 58 C ARG A 8 -32.653 18.224 10.840 1.00 47.11 C ATOM 59 O ARG A 8 -31.549 18.767 10.884 1.00 47.11 O ATOM 60 CB ARG A 8 -33.225 16.040 9.874 1.00108.40 C ATOM 61 CG ARG A 8 -32.428 14.799 9.526 1.00108.40 C ATOM 62 CD ARG A 8 -32.140 14.739 8.011 1.00108.40 C ATOM 63 NE ARG A 8 -31.221 15.800 7.600 1.00108.40 N ATOM 64 CZ ARG A 8 -29.939 15.882 7.962 1.00108.40 C ATOM 65 NH1 ARG A 8 -29.382 14.969 8.760 1.00108.40 N ATOM 66 NH2 ARG A 8 -29.203 16.893 7.525 1.00108.40 N ATOM 67 HE ARG A 8 -31.594 16.546 6.979 1.00 0.00 H ATOM 68 HH12 ARG A 8 -28.381 15.054 9.028 1.00 0.00 H ATOM 69 HH11 ARG A 8 -29.949 14.172 9.114 1.00 0.00 H ATOM 70 HH22 ARG A 8 -28.203 16.966 7.801 1.00 0.00 H ATOM 71 HH21 ARG A 8 -29.625 17.614 6.906 1.00 0.00 H ATOM 72 H ARG A 8 -34.541 15.724 12.022 1.00 0.00 H ATOM 73 N ALA A 9 -33.765 18.858 10.494 1.00 24.38 N ATOM 74 CA ALA A 9 -33.785 20.251 10.060 1.00 24.38 C ATOM 75 C ALA A 9 -33.352 21.137 11.188 1.00 24.38 C ATOM 76 O ALA A 9 -32.480 21.963 10.988 1.00 24.38 O ATOM 77 CB ALA A 9 -35.181 20.652 9.577 1.00 26.98 C ATOM 78 H ALA A 9 -34.665 18.338 10.534 1.00 0.00 H ATOM 79 N ALA A 10 -33.979 20.968 12.353 1.00 36.10 N ATOM 80 CA ALA A 10 -33.569 21.658 13.569 1.00 36.10 C ATOM 81 C ALA A 10 -32.063 21.553 13.816 1.00 36.10 C ATOM 82 O ALA A 10 -31.388 22.523 14.173 1.00 36.10 O ATOM 83 CB ALA A 10 -34.293 21.085 14.731 1.00 20.34 C ATOM 84 H ALA A 10 -34.791 20.319 12.395 1.00 0.00 H ATOM 85 N PHE A 11 -31.544 20.352 13.638 1.00 44.75 N ATOM 86 CA PHE A 11 -30.147 20.091 13.875 1.00 44.75 C ATOM 87 C PHE A 11 -29.326 20.903 12.894 1.00 44.75 C ATOM 88 O PHE A 11 -28.369 21.574 13.274 1.00 44.75 O ATOM 89 CB PHE A 11 -29.915 18.603 13.675 1.00 57.23 C ATOM 90 CG PHE A 11 -28.478 18.217 13.640 1.00 57.23 C ATOM 91 CD1 PHE A 11 -27.626 18.572 14.673 1.00 57.23 C ATOM 92 CD2 PHE A 11 -27.979 17.465 12.580 1.00 57.23 C ATOM 93 CE1 PHE A 11 -26.308 18.195 14.645 1.00 57.23 C ATOM 94 CE2 PHE A 11 -26.654 17.085 12.548 1.00 57.23 C ATOM 95 CZ PHE A 11 -25.816 17.451 13.579 1.00 57.23 C ATOM 96 H PHE A 11 -32.158 19.576 13.319 1.00 0.00 H ATOM 97 N LEU A 12 -29.727 20.836 11.630 1.00 41.33 N ATOM 98 CA LEU A 12 -29.080 21.582 10.569 1.00 41.33 C ATOM 99 C LEU A 12 -29.081 23.072 10.867 1.00 41.33 C ATOM 100 O LEU A 12 -28.104 23.753 10.616 1.00 41.33 O ATOM 101 CB LEU A 12 -29.806 21.357 9.241 1.00 51.32 C ATOM 102 CG LEU A 12 -29.565 20.078 8.442 1.00 51.32 C ATOM 103 CD1 LEU A 12 -29.988 20.268 6.999 1.00 51.32 C ATOM 104 CD2 LEU A 12 -28.112 19.664 8.515 1.00 51.32 C ATOM 105 H LEU A 12 -30.535 20.226 11.393 1.00 0.00 H ATOM 106 N GLU A 13 -30.204 23.575 11.361 1.00 30.11 N ATOM 107 CA GLU A 13 -30.335 24.981 11.711 1.00 30.11 C ATOM 108 C GLU A 13 -29.248 25.343 12.710 1.00 30.11 C ATOM 109 O GLU A 13 -28.477 26.278 12.479 1.00 30.11 O ATOM 110 CB GLU A 13 -31.703 25.251 12.352 1.00 81.25 C ATOM 111 CG GLU A 13 -32.795 25.712 11.406 1.00 81.25 C ATOM 112 CD GLU A 13 -33.300 27.095 11.752 1.00 81.25 C ATOM 113 OE1 GLU A 13 -32.839 27.650 12.777 1.00 81.25 O ATOM 114 OE2 GLU A 13 -34.152 27.627 11.002 1.00 81.25 O ATOM 115 H GLU A 13 -31.018 22.944 11.503 1.00 0.00 H ATOM 116 N LYS A 14 -29.195 24.598 13.814 1.00 49.11 N ATOM 117 CA LYS A 14 -28.211 24.878 14.845 1.00 49.11 C ATOM 118 C LYS A 14 -26.803 24.827 14.248 1.00 49.11 C ATOM 119 O LYS A 14 -25.971 25.702 14.530 1.00 49.11 O ATOM 120 CB LYS A 14 -28.357 23.937 16.044 1.00 48.23 C ATOM 121 CG LYS A 14 -27.268 24.095 17.140 1.00 48.23 C ATOM 122 CD LYS A 14 -27.879 24.483 18.493 1.00 48.23 C ATOM 123 CE LYS A 14 -26.955 24.155 19.663 1.00 48.23 C ATOM 124 NZ LYS A 14 -27.622 24.411 20.974 1.00 48.23 N ATOM 125 HZ1 LYS A 14 -27.889 25.414 21.036 1.00 0.00 H ATOM 126 HZ2 LYS A 14 -28.474 23.819 21.050 1.00 0.00 H ATOM 127 HZ3 LYS A 14 -26.966 24.178 21.747 1.00 0.00 H ATOM 128 H LYS A 14 -29.863 23.811 13.938 1.00 0.00 H ATOM 129 N GLU A 15 -26.546 23.847 13.388 1.00 51.61 N ATOM 130 CA GLU A 15 -25.220 23.734 12.777 1.00 51.61 C ATOM 131 C GLU A 15 -24.914 24.966 11.928 1.00 51.61 C ATOM 132 O GLU A 15 -23.934 25.665 12.166 1.00 51.61 O ATOM 133 CB GLU A 15 -25.085 22.441 11.962 1.00 87.40 C ATOM 134 CG GLU A 15 -23.644 22.078 11.619 1.00 87.40 C ATOM 135 CD GLU A 15 -23.397 20.575 11.564 1.00 87.40 C ATOM 136 OE1 GLU A 15 -24.326 19.804 11.889 1.00 87.40 O ATOM 137 OE2 GLU A 15 -22.267 20.167 11.202 1.00 87.40 O ATOM 138 H GLU A 15 -27.288 23.159 13.148 1.00 0.00 H ATOM 139 N ASN A 16 -25.784 25.229 10.966 1.00 51.39 N ATOM 140 CA ASN A 16 -25.724 26.431 10.144 1.00 51.39 C ATOM 141 C ASN A 16 -25.466 27.732 10.884 1.00 51.39 C ATOM 142 O ASN A 16 -24.628 28.514 10.465 1.00 51.39 O ATOM 143 CB ASN A 16 -27.017 26.605 9.375 1.00 49.67 C ATOM 144 CG ASN A 16 -26.929 26.049 8.014 1.00 49.67 C ATOM 145 OD1 ASN A 16 -26.311 25.000 7.795 1.00 49.67 O ATOM 146 ND2 ASN A 16 -27.532 26.747 7.061 1.00 49.67 N ATOM 147 HD22 ASN A 16 -28.039 27.623 7.300 1.00 0.00 H ATOM 148 HD21 ASN A 16 -27.498 26.418 6.075 1.00 0.00 H ATOM 149 H ASN A 16 -26.547 24.545 10.788 1.00 0.00 H ATOM 150 N THR A 17 -26.219 27.987 11.945 1.00 47.87 N ATOM 151 CA THR A 17 -26.047 29.218 12.696 1.00 47.87 C ATOM 152 C THR A 17 -24.623 29.244 13.257 1.00 47.87 C ATOM 153 O THR A 17 -23.945 30.275 13.233 1.00 47.87 O ATOM 154 CB THR A 17 -27.115 29.364 13.833 1.00 40.43 C ATOM 155 OG1 THR A 17 -27.067 28.217 14.687 1.00 40.43 O ATOM 156 CG2 THR A 17 -28.554 29.507 13.271 1.00 40.43 C ATOM 157 HG1 THR A 17 -27.260 27.404 14.156 1.00 0.00 H ATOM 158 H THR A 17 -26.940 27.299 12.242 1.00 0.00 H ATOM 159 N ALA A 18 -24.168 28.086 13.750 1.00 55.35 N ATOM 160 CA ALA A 18 -22.834 27.951 14.338 1.00 55.35 C ATOM 161 C ALA A 18 -21.772 28.263 13.302 1.00 55.35 C ATOM 162 O ALA A 18 -20.747 28.896 13.580 1.00 55.35 O ATOM 163 CB ALA A 18 -22.640 26.539 14.860 1.00 64.76 C ATOM 164 H ALA A 18 -24.786 27.250 13.714 1.00 0.00 H ATOM 165 N LEU A 19 -22.060 27.802 12.092 1.00 28.64 N ATOM 166 CA LEU A 19 -21.207 27.958 10.926 1.00 28.64 C ATOM 167 C LEU A 19 -21.120 29.433 10.506 1.00 28.64 C ATOM 168 O LEU A 19 -20.016 29.959 10.282 1.00 28.64 O ATOM 169 CB LEU A 19 -21.821 27.150 9.778 1.00 39.64 C ATOM 170 CG LEU A 19 -20.975 26.193 8.939 1.00 39.64 C ATOM 171 CD1 LEU A 19 -19.521 26.309 9.315 1.00 39.64 C ATOM 172 CD2 LEU A 19 -21.471 24.760 9.101 1.00 39.64 C ATOM 173 H LEU A 19 -22.959 27.294 11.969 1.00 0.00 H ATOM 174 N ARG A 20 -22.286 30.066 10.368 1.00 48.49 N ATOM 175 CA ARG A 20 -22.394 31.461 9.913 1.00 48.49 C ATOM 176 C ARG A 20 -21.537 32.284 10.884 1.00 48.49 C ATOM 177 O ARG A 20 -20.812 33.203 10.485 1.00 48.49 O ATOM 178 CB ARG A 20 -23.875 31.954 9.841 1.00 63.83 C ATOM 179 CG ARG A 20 -24.762 31.333 8.709 1.00 63.83 C ATOM 180 CD ARG A 20 -26.142 32.029 8.523 1.00 63.83 C ATOM 181 NE ARG A 20 -26.699 31.884 7.162 1.00 63.83 N ATOM 182 CZ ARG A 20 -26.481 32.722 6.130 1.00 63.83 C ATOM 183 NH1 ARG A 20 -25.693 33.794 6.249 1.00 63.83 N ATOM 184 NH2 ARG A 20 -27.048 32.493 4.948 1.00 63.83 N ATOM 185 HE ARG A 20 -27.313 31.063 6.985 1.00 0.00 H ATOM 186 HH12 ARG A 20 -25.544 34.423 5.434 1.00 0.00 H ATOM 187 HH11 ARG A 20 -25.229 34.000 7.157 1.00 0.00 H ATOM 188 HH22 ARG A 20 -26.877 33.143 4.154 1.00 0.00 H ATOM 189 HH21 ARG A 20 -27.663 31.664 4.818 1.00 0.00 H ATOM 190 H ARG A 20 -23.160 29.549 10.593 1.00 0.00 H ATOM 191 N THR A 21 -21.577 31.877 12.147 1.00 43.46 N ATOM 192 CA THR A 21 -20.760 32.449 13.196 1.00 43.46 C ATOM 193 C THR A 21 -19.264 32.272 12.966 1.00 43.46 C ATOM 194 O THR A 21 -18.497 33.245 13.003 1.00 43.46 O ATOM 195 CB THR A 21 -21.176 31.806 14.509 1.00 34.70 C ATOM 196 OG1 THR A 21 -22.476 32.301 14.824 1.00 34.70 O ATOM 197 CG2 THR A 21 -20.212 32.125 15.642 1.00 34.70 C ATOM 198 HG1 THR A 21 -23.105 32.057 14.100 1.00 0.00 H ATOM 199 H THR A 21 -22.230 31.107 12.396 1.00 0.00 H ATOM 200 N GLU A 22 -18.851 31.026 12.762 1.00 66.61 N ATOM 201 CA GLU A 22 -17.446 30.741 12.536 1.00 66.61 C ATOM 202 C GLU A 22 -16.924 31.608 11.405 1.00 66.61 C ATOM 203 O GLU A 22 -15.861 32.218 11.530 1.00 66.61 O ATOM 204 CB GLU A 22 -17.235 29.268 12.215 1.00 73.14 C ATOM 205 CG GLU A 22 -15.789 28.852 12.389 1.00 73.14 C ATOM 206 CD GLU A 22 -15.530 27.382 12.049 1.00 73.14 C ATOM 207 OE1 GLU A 22 -16.437 26.700 11.516 1.00 73.14 O ATOM 208 OE2 GLU A 22 -14.404 26.908 12.316 1.00 73.14 O ATOM 209 H GLU A 22 -19.541 30.248 12.764 1.00 0.00 H ATOM 210 N VAL A 23 -17.698 31.675 10.323 1.00 46.40 N ATOM 211 CA VAL A 23 -17.399 32.534 9.176 1.00 46.40 C ATOM 212 C VAL A 23 -17.270 34.009 9.561 1.00 46.40 C ATOM 213 O VAL A 23 -16.375 34.700 9.075 1.00 46.40 O ATOM 214 CB VAL A 23 -18.471 32.405 8.112 1.00 32.53 C ATOM 215 CG1 VAL A 23 -18.154 33.289 6.907 1.00 32.53 C ATOM 216 CG2 VAL A 23 -18.569 30.981 7.708 1.00 32.53 C ATOM 217 H VAL A 23 -18.556 31.089 10.292 1.00 0.00 H ATOM 218 N ALA A 24 -18.166 34.486 10.421 1.00 46.78 N ATOM 219 CA ALA A 24 -18.072 35.844 10.934 1.00 46.78 C ATOM 220 C ALA A 24 -16.687 36.076 11.492 1.00 46.78 C ATOM 221 O ALA A 24 -15.986 36.978 11.033 1.00 46.78 O ATOM 222 CB ALA A 24 -19.116 36.088 12.015 1.00 85.74 C ATOM 223 H ALA A 24 -18.949 33.876 10.733 1.00 0.00 H ATOM 224 N GLU A 25 -16.291 35.235 12.457 1.00 55.36 N ATOM 225 CA GLU A 25 -15.045 35.426 13.204 1.00 55.36 C ATOM 226 C GLU A 25 -13.843 35.315 12.276 1.00 55.36 C ATOM 227 O GLU A 25 -12.853 36.041 12.404 1.00 55.36 O ATOM 228 CB GLU A 25 -14.938 34.404 14.339 1.00 88.81 C ATOM 229 CG GLU A 25 -16.212 34.292 15.189 1.00 88.81 C ATOM 230 CD GLU A 25 -16.206 33.112 16.178 1.00 88.81 C ATOM 231 OE1 GLU A 25 -16.154 31.928 15.766 1.00 88.81 O ATOM 232 OE2 GLU A 25 -16.278 33.370 17.395 1.00 88.81 O ATOM 233 H GLU A 25 -16.890 34.416 12.684 1.00 0.00 H ATOM 234 N LEU A 26 -13.949 34.416 11.318 1.00 53.37 N ATOM 235 CA LEU A 26 -12.868 34.241 10.377 1.00 53.37 C ATOM 236 C LEU A 26 -12.727 35.437 9.456 1.00 53.37 C ATOM 237 O LEU A 26 -11.608 35.853 9.161 1.00 53.37 O ATOM 238 CB LEU A 26 -13.029 32.953 9.579 1.00 25.90 C ATOM 239 CG LEU A 26 -12.711 31.681 10.360 1.00 25.90 C ATOM 240 CD1 LEU A 26 -12.365 30.525 9.425 1.00 25.90 C ATOM 241 CD2 LEU A 26 -11.584 31.962 11.317 1.00 25.90 C ATOM 242 H LEU A 26 -14.808 33.835 11.240 1.00 0.00 H ATOM 243 N ARG A 27 -13.839 35.992 8.993 1.00 39.17 N ATOM 244 CA ARG A 27 -13.748 37.201 8.183 1.00 39.17 C ATOM 245 C ARG A 27 -13.065 38.310 8.961 1.00 39.17 C ATOM 246 O ARG A 27 -12.271 39.062 8.384 1.00 39.17 O ATOM 247 CB ARG A 27 -15.111 37.689 7.730 1.00 56.93 C ATOM 248 CG ARG A 27 -15.786 36.828 6.689 1.00 56.93 C ATOM 249 CD ARG A 27 -17.077 37.479 6.237 1.00 56.93 C ATOM 250 NE ARG A 27 -17.862 36.601 5.391 1.00 56.93 N ATOM 251 CZ ARG A 27 -18.994 36.971 4.815 1.00 56.93 C ATOM 252 NH1 ARG A 27 -19.448 38.205 5.000 1.00 56.93 N ATOM 253 NH2 ARG A 27 -19.668 36.115 4.057 1.00 56.93 N ATOM 254 HE ARG A 27 -17.518 35.633 5.229 1.00 0.00 H ATOM 255 HH12 ARG A 27 -20.337 38.505 4.551 1.00 0.00 H ATOM 256 HH11 ARG A 27 -18.915 38.872 5.594 1.00 0.00 H ATOM 257 HH22 ARG A 27 -20.558 36.409 3.606 1.00 0.00 H ATOM 258 HH21 ARG A 27 -19.307 35.150 3.914 1.00 0.00 H ATOM 259 H ARG A 27 -14.765 35.570 9.205 1.00 0.00 H ATOM 260 N LYS A 28 -13.387 38.405 10.260 1.00 33.54 N ATOM 261 CA LYS A 28 -12.853 39.462 11.118 1.00 33.54 C ATOM 262 C LYS A 28 -11.357 39.304 11.139 1.00 33.54 C ATOM 263 O LYS A 28 -10.619 40.273 10.915 1.00 33.54 O ATOM 264 CB LYS A 28 -13.425 39.399 12.546 1.00 47.20 C ATOM 265 CG LYS A 28 -14.904 39.859 12.694 1.00 47.20 C ATOM 266 CD LYS A 28 -15.430 39.700 14.149 1.00 47.20 C ATOM 267 CE LYS A 28 -16.976 39.574 14.230 1.00 47.20 C ATOM 268 NZ LYS A 28 -17.485 39.035 15.549 1.00 47.20 N ATOM 269 HZ1 LYS A 28 -17.092 38.086 15.709 1.00 0.00 H ATOM 270 HZ2 LYS A 28 -17.189 39.669 16.319 1.00 0.00 H ATOM 271 HZ3 LYS A 28 -18.523 38.981 15.523 1.00 0.00 H ATOM 272 H LYS A 28 -14.037 37.704 10.670 1.00 0.00 H ATOM 273 N GLU A 29 -10.936 38.061 11.376 1.00 45.57 N ATOM 274 CA GLU A 29 -9.527 37.673 11.398 1.00 45.57 C ATOM 275 C GLU A 29 -8.805 38.097 10.120 1.00 45.57 C ATOM 276 O GLU A 29 -7.713 38.675 10.143 1.00 45.57 O ATOM 277 CB GLU A 29 -9.424 36.157 11.549 1.00 60.78 C ATOM 278 CG GLU A 29 -8.229 35.709 12.353 1.00 60.78 C ATOM 279 CD GLU A 29 -8.444 35.893 13.828 1.00 60.78 C ATOM 280 OE1 GLU A 29 -9.365 35.213 14.348 1.00 60.78 O ATOM 281 OE2 GLU A 29 -7.705 36.712 14.438 1.00 60.78 O ATOM 282 H GLU A 29 -11.650 37.327 11.555 1.00 0.00 H ATOM 283 N VAL A 30 -9.429 37.815 8.992 1.00 43.98 N ATOM 284 CA VAL A 30 -8.829 38.166 7.723 1.00 43.98 C ATOM 285 C VAL A 30 -8.772 39.687 7.540 1.00 43.98 C ATOM 286 O VAL A 30 -7.798 40.224 7.012 1.00 43.98 O ATOM 287 CB VAL A 30 -9.563 37.481 6.563 1.00 13.96 C ATOM 288 CG1 VAL A 30 -9.042 37.992 5.238 1.00 13.96 C ATOM 289 CG2 VAL A 30 -9.387 35.959 6.655 1.00 13.96 C ATOM 290 H VAL A 30 -10.354 37.340 9.015 1.00 0.00 H ATOM 291 N GLY A 31 -9.820 40.375 7.970 1.00 33.76 N ATOM 292 CA GLY A 31 -9.788 41.818 7.990 1.00 33.76 C ATOM 293 C GLY A 31 -8.553 42.327 8.703 1.00 33.76 C ATOM 294 O GLY A 31 -7.822 43.153 8.148 1.00 33.76 O ATOM 295 H GLY A 31 -10.670 39.872 8.295 1.00 0.00 H ATOM 296 N ARG A 32 -8.311 41.844 9.922 1.00 34.59 N ATOM 297 CA ARG A 32 -7.129 42.306 10.638 1.00 34.59 C ATOM 298 C ARG A 32 -5.866 42.027 9.810 1.00 34.59 C ATOM 299 O ARG A 32 -4.982 42.879 9.713 1.00 34.59 O ATOM 300 CB ARG A 32 -7.034 41.784 12.091 1.00 76.85 C ATOM 301 CG ARG A 32 -8.072 40.763 12.560 1.00 76.85 C ATOM 302 CD ARG A 32 -8.166 40.677 14.105 1.00 76.85 C ATOM 303 NE ARG A 32 -9.007 41.745 14.652 1.00 76.85 N ATOM 304 CZ ARG A 32 -8.655 42.566 15.643 1.00 76.85 C ATOM 305 NH1 ARG A 32 -7.466 42.448 16.228 1.00 76.85 N ATOM 306 NH2 ARG A 32 -9.499 43.506 16.060 1.00 76.85 N ATOM 307 HE ARG A 32 -9.951 41.873 14.236 1.00 0.00 H ATOM 308 HH12 ARG A 32 -7.200 43.092 17.000 1.00 0.00 H ATOM 309 HH11 ARG A 32 -6.803 41.711 15.914 1.00 0.00 H ATOM 310 HH22 ARG A 32 -9.224 44.146 16.833 1.00 0.00 H ATOM 311 HH21 ARG A 32 -10.433 43.601 15.613 1.00 0.00 H ATOM 312 H ARG A 32 -8.954 41.150 10.354 1.00 0.00 H ATOM 313 N CYS A 33 -5.828 40.870 9.153 1.00 48.52 N ATOM 314 CA CYS A 33 -4.666 40.479 8.339 1.00 48.52 C ATOM 315 C CYS A 33 -4.507 41.378 7.112 1.00 48.52 C ATOM 316 O CYS A 33 -3.402 41.771 6.725 1.00 48.52 O ATOM 317 CB CYS A 33 -4.790 39.005 7.905 1.00 46.09 C ATOM 318 SG CYS A 33 -3.204 38.095 7.710 1.00 46.09 S ATOM 319 H CYS A 33 -6.641 40.225 9.217 1.00 0.00 H ATOM 320 N LYS A 34 -5.636 41.700 6.511 1.00 46.94 N ATOM 321 CA LYS A 34 -5.652 42.461 5.291 1.00 46.94 C ATOM 322 C LYS A 34 -5.157 43.858 5.693 1.00 46.94 C ATOM 323 O LYS A 34 -4.458 44.549 4.928 1.00 46.94 O ATOM 324 CB LYS A 34 -7.082 42.429 4.707 1.00 59.82 C ATOM 325 CG LYS A 34 -7.237 42.710 3.200 1.00 59.82 C ATOM 326 CD LYS A 34 -7.208 44.211 2.872 1.00 59.82 C ATOM 327 CE LYS A 34 -8.208 44.604 1.788 1.00 59.82 C ATOM 328 NZ LYS A 34 -8.434 46.081 1.804 1.00 59.82 N ATOM 329 HZ1 LYS A 34 -8.809 46.363 2.732 1.00 0.00 H ATOM 330 HZ2 LYS A 34 -7.533 46.570 1.630 1.00 0.00 H ATOM 331 HZ3 LYS A 34 -9.117 46.334 1.061 1.00 0.00 H ATOM 332 H LYS A 34 -6.538 41.396 6.930 1.00 0.00 H ATOM 333 N ASN A 35 -5.477 44.257 6.921 1.00 52.40 N ATOM 334 CA ASN A 35 -5.061 45.566 7.389 1.00 52.40 C ATOM 335 C ASN A 35 -3.562 45.589 7.615 1.00 52.40 C ATOM 336 O ASN A 35 -2.874 46.529 7.204 1.00 52.40 O ATOM 337 CB ASN A 35 -5.806 45.993 8.665 1.00 66.47 C ATOM 338 CG ASN A 35 -4.977 46.947 9.529 1.00 66.47 C ATOM 339 OD1 ASN A 35 -4.674 48.070 9.128 1.00 66.47 O ATOM 340 ND2 ASN A 35 -4.595 46.488 10.709 1.00 66.47 N ATOM 341 HD22 ASN A 35 -4.873 45.532 11.010 1.00 0.00 H ATOM 342 HD21 ASN A 35 -4.017 47.083 11.336 1.00 0.00 H ATOM 343 H ASN A 35 -6.025 43.631 7.545 1.00 0.00 H ATOM 344 N ILE A 36 -3.062 44.552 8.277 1.00 56.93 N ATOM 345 CA ILE A 36 -1.637 44.462 8.604 1.00 56.93 C ATOM 346 C ILE A 36 -0.790 44.616 7.347 1.00 56.93 C ATOM 347 O ILE A 36 0.270 45.260 7.338 1.00 56.93 O ATOM 348 CB ILE A 36 -1.303 43.091 9.212 1.00 23.59 C ATOM 349 CG1 ILE A 36 -1.781 42.991 10.665 1.00 23.59 C ATOM 350 CG2 ILE A 36 0.188 42.780 9.070 1.00 23.59 C ATOM 351 CD1 ILE A 36 -1.733 41.572 11.191 1.00 23.59 C ATOM 352 H ILE A 36 -3.699 43.784 8.571 1.00 0.00 H ATOM 353 N VAL A 37 -1.289 44.024 6.275 1.00 49.17 N ATOM 354 CA VAL A 37 -0.615 44.064 4.999 1.00 49.17 C ATOM 355 C VAL A 37 -0.693 45.445 4.316 1.00 49.17 C ATOM 356 O VAL A 37 0.287 45.903 3.731 1.00 49.17 O ATOM 357 CB VAL A 37 -1.177 42.959 4.144 1.00 23.68 C ATOM 358 CG1 VAL A 37 -0.844 43.186 2.674 1.00 23.68 C ATOM 359 CG2 VAL A 37 -0.655 41.636 4.691 1.00 23.68 C ATOM 360 H VAL A 37 -2.193 43.515 6.353 1.00 0.00 H ATOM 361 N SER A 38 -1.828 46.132 4.401 1.00 50.47 N ATOM 362 CA SER A 38 -1.830 47.508 3.910 1.00 50.47 C ATOM 363 C SER A 38 -2.508 48.535 4.828 1.00 50.47 C ATOM 364 O SER A 38 -1.841 49.383 5.444 1.00 50.47 O ATOM 365 CB SER A 38 -2.499 47.557 2.535 1.00 88.76 C ATOM 366 OG SER A 38 -1.746 46.836 1.575 1.00 88.76 O ATOM 367 HG SER A 38 -2.201 46.884 0.697 1.00 0.00 H ATOM 368 H SER A 38 -2.686 45.704 4.804 1.00 0.00 H TER 369 SER A 38 ATOM 370 N ASP B 2 -45.758 25.392 7.750 1.00 94.59 N ATOM 371 CA ASP B 2 -45.974 24.250 6.867 1.00 94.59 C ATOM 372 C ASP B 2 -44.970 24.136 5.713 1.00 94.59 C ATOM 373 O ASP B 2 -45.287 23.575 4.685 1.00 94.59 O ATOM 374 CB ASP B 2 -47.389 24.326 6.281 1.00 69.26 C ATOM 375 CG ASP B 2 -47.695 25.699 5.693 1.00 69.26 C ATOM 376 OD1 ASP B 2 -46.904 26.635 5.973 1.00 69.26 O ATOM 377 OD2 ASP B 2 -48.713 25.843 4.964 1.00 69.26 O ATOM 378 HN3 ASP B 2 -45.829 26.272 7.200 1.00 0.00 H ATOM 379 HN2 ASP B 2 -44.813 25.324 8.178 1.00 0.00 H ATOM 380 HN1 ASP B 2 -46.480 25.391 8.499 1.00 0.00 H ATOM 381 N PRO B 3 -43.713 24.600 5.914 1.00 90.20 N ATOM 382 CA PRO B 3 -42.867 24.839 4.740 1.00 90.20 C ATOM 383 C PRO B 3 -42.070 23.596 4.305 1.00 90.20 C ATOM 384 O PRO B 3 -40.841 23.680 4.176 1.00 90.20 O ATOM 385 CB PRO B 3 -41.919 25.905 5.277 1.00 98.11 C ATOM 386 CG PRO B 3 -41.667 25.416 6.715 1.00 98.11 C ATOM 387 CD PRO B 3 -42.913 24.626 7.137 1.00 98.11 C ATOM 388 N ASP B 4 -42.780 22.490 4.061 1.00 90.00 N ATOM 389 CA ASP B 4 -42.227 21.191 3.653 1.00 90.00 C ATOM 390 C ASP B 4 -40.814 20.909 4.152 1.00 90.00 C ATOM 391 O ASP B 4 -39.829 21.332 3.552 1.00 90.00 O ATOM 392 CB ASP B 4 -42.311 20.992 2.132 1.00 48.21 C ATOM 393 CG ASP B 4 -42.243 19.524 1.743 1.00 48.21 C ATOM 394 OD1 ASP B 4 -41.830 18.690 2.584 1.00 48.21 O ATOM 395 OD2 ASP B 4 -42.607 19.192 0.601 1.00 48.21 O ATOM 396 H ASP B 4 -43.812 22.554 4.169 1.00 0.00 H ATOM 397 N LEU B 5 -40.730 20.179 5.250 1.00 45.83 N ATOM 398 CA LEU B 5 -39.456 19.911 5.868 1.00 45.83 C ATOM 399 C LEU B 5 -38.549 19.206 4.878 1.00 45.83 C ATOM 400 O LEU B 5 -37.361 19.497 4.833 1.00 45.83 O ATOM 401 CB LEU B 5 -39.629 19.092 7.161 1.00 65.20 C ATOM 402 CG LEU B 5 -40.206 19.821 8.389 1.00 65.20 C ATOM 403 CD1 LEU B 5 -39.498 21.185 8.597 1.00 65.20 C ATOM 404 CD2 LEU B 5 -41.748 19.991 8.332 1.00 65.20 C ATOM 405 H LEU B 5 -41.597 19.792 5.675 1.00 0.00 H ATOM 406 N GLU B 6 -39.100 18.266 4.105 1.00 51.73 N ATOM 407 CA GLU B 6 -38.332 17.507 3.101 1.00 51.73 C ATOM 408 C GLU B 6 -37.436 18.470 2.325 1.00 51.73 C ATOM 409 O GLU B 6 -36.207 18.287 2.253 1.00 51.73 O ATOM 410 CB GLU B 6 -39.285 16.808 2.129 1.00 59.36 C ATOM 411 CG GLU B 6 -39.795 15.455 2.555 1.00 59.36 C ATOM 412 CD GLU B 6 -39.177 14.348 1.734 1.00 59.36 C ATOM 413 OE1 GLU B 6 -38.055 13.939 2.110 1.00 59.36 O ATOM 414 OE2 GLU B 6 -39.791 13.916 0.720 1.00 59.36 O ATOM 415 H GLU B 6 -40.114 18.061 4.216 1.00 0.00 H ATOM 416 N ILE B 7 -38.086 19.520 1.815 1.00 54.37 N ATOM 417 CA ILE B 7 -37.465 20.671 1.150 1.00 54.37 C ATOM 418 C ILE B 7 -36.537 21.457 2.074 1.00 54.37 C ATOM 419 O ILE B 7 -35.334 21.529 1.804 1.00 54.37 O ATOM 420 CB ILE B 7 -38.547 21.674 0.632 1.00 40.64 C ATOM 421 CG1 ILE B 7 -39.465 21.022 -0.420 1.00 40.64 C ATOM 422 CG2 ILE B 7 -37.891 22.973 0.126 1.00 40.64 C ATOM 423 CD1 ILE B 7 -39.122 21.362 -1.879 1.00 40.64 C ATOM 424 H ILE B 7 -39.123 19.522 1.897 1.00 0.00 H ATOM 425 N ARG B 8 -37.102 22.036 3.146 1.00 51.68 N ATOM 426 CA ARG B 8 -36.339 22.880 4.062 1.00 51.68 C ATOM 427 C ARG B 8 -34.997 22.255 4.481 1.00 51.68 C ATOM 428 O ARG B 8 -33.968 22.929 4.487 1.00 51.68 O ATOM 429 CB ARG B 8 -37.163 23.293 5.286 1.00101.25 C ATOM 430 CG ARG B 8 -36.300 23.949 6.381 1.00101.25 C ATOM 431 CD ARG B 8 -37.076 24.893 7.294 1.00101.25 C ATOM 432 NE ARG B 8 -36.186 25.707 8.128 1.00101.25 N ATOM 433 CZ ARG B 8 -35.442 26.723 7.683 1.00101.25 C ATOM 434 NH1 ARG B 8 -35.450 27.065 6.398 1.00101.25 N ATOM 435 NH2 ARG B 8 -34.675 27.398 8.527 1.00101.25 N ATOM 436 HE ARG B 8 -36.130 25.476 9.141 1.00 0.00 H ATOM 437 HH12 ARG B 8 -34.865 27.859 6.067 1.00 0.00 H ATOM 438 HH11 ARG B 8 -36.041 26.539 5.724 1.00 0.00 H ATOM 439 HH22 ARG B 8 -34.095 28.190 8.183 1.00 0.00 H ATOM 440 HH21 ARG B 8 -34.653 27.136 9.533 1.00 0.00 H ATOM 441 H ARG B 8 -38.114 21.879 3.330 1.00 0.00 H ATOM 442 N ALA B 9 -35.010 20.954 4.789 1.00 35.16 N ATOM 443 CA ALA B 9 -33.811 20.218 5.221 1.00 35.16 C ATOM 444 C ALA B 9 -32.819 20.186 4.102 1.00 35.16 C ATOM 445 O ALA B 9 -31.654 20.514 4.293 1.00 35.16 O ATOM 446 CB ALA B 9 -34.155 18.797 5.616 1.00 4.92 C ATOM 447 H ALA B 9 -35.910 20.438 4.720 1.00 0.00 H ATOM 448 N ALA B 10 -33.299 19.755 2.943 1.00 24.95 N ATOM 449 CA ALA B 10 -32.505 19.774 1.738 1.00 24.95 C ATOM 450 C ALA B 10 -31.845 21.129 1.497 1.00 24.95 C ATOM 451 O ALA B 10 -30.657 21.216 1.151 1.00 24.95 O ATOM 452 CB ALA B 10 -33.356 19.409 0.569 1.00 36.72 C ATOM 453 H ALA B 10 -34.273 19.394 2.902 1.00 0.00 H ATOM 454 N PHE B 11 -32.623 22.184 1.651 1.00 50.88 N ATOM 455 CA PHE B 11 -32.125 23.518 1.414 1.00 50.88 C ATOM 456 C PHE B 11 -31.002 23.786 2.394 1.00 50.88 C ATOM 457 O PHE B 11 -29.933 24.273 2.019 1.00 50.88 O ATOM 458 CB PHE B 11 -33.264 24.504 1.624 1.00 65.86 C ATOM 459 CG PHE B 11 -32.845 25.946 1.632 1.00 65.86 C ATOM 460 CD1 PHE B 11 -32.799 26.671 0.448 1.00 65.86 C ATOM 461 CD2 PHE B 11 -32.542 26.591 2.831 1.00 65.86 C ATOM 462 CE1 PHE B 11 -32.440 28.003 0.448 1.00 65.86 C ATOM 463 CE2 PHE B 11 -32.183 27.916 2.848 1.00 65.86 C ATOM 464 CZ PHE B 11 -32.131 28.628 1.657 1.00 65.86 C ATOM 465 H PHE B 11 -33.611 22.052 1.948 1.00 0.00 H ATOM 466 N LEU B 12 -31.253 23.448 3.655 1.00 55.29 N ATOM 467 CA LEU B 12 -30.281 23.697 4.701 1.00 55.29 C ATOM 468 C LEU B 12 -29.007 22.919 4.432 1.00 55.29 C ATOM 469 O LEU B 12 -27.924 23.423 4.679 1.00 55.29 O ATOM 470 CB LEU B 12 -30.842 23.377 6.090 1.00 39.19 C ATOM 471 CG LEU B 12 -31.816 24.368 6.744 1.00 39.19 C ATOM 472 CD1 LEU B 12 -32.001 23.979 8.182 1.00 39.19 C ATOM 473 CD2 LEU B 12 -31.400 25.832 6.661 1.00 39.19 C ATOM 474 H LEU B 12 -32.160 22.998 3.894 1.00 0.00 H ATOM 475 N GLU B 13 -29.135 21.697 3.925 1.00 46.25 N ATOM 476 CA GLU B 13 -27.954 20.907 3.600 1.00 46.25 C ATOM 477 C GLU B 13 -27.115 21.648 2.576 1.00 46.25 C ATOM 478 O GLU B 13 -25.927 21.863 2.813 1.00 46.25 O ATOM 479 CB GLU B 13 -28.300 19.504 3.102 1.00 69.88 C ATOM 480 CG GLU B 13 -28.503 18.494 4.193 1.00 69.88 C ATOM 481 CD GLU B 13 -29.177 17.248 3.685 1.00 69.88 C ATOM 482 OE1 GLU B 13 -28.798 16.810 2.580 1.00 69.88 O ATOM 483 OE2 GLU B 13 -30.089 16.724 4.370 1.00 69.88 O ATOM 484 H GLU B 13 -30.083 21.302 3.759 1.00 0.00 H ATOM 485 N LYS B 14 -27.739 22.083 1.474 1.00 53.65 N ATOM 486 CA LYS B 14 -27.011 22.805 0.432 1.00 53.65 C ATOM 487 C LYS B 14 -26.320 24.006 1.050 1.00 53.65 C ATOM 488 O LYS B 14 -25.136 24.258 0.779 1.00 53.65 O ATOM 489 CB LYS B 14 -27.939 23.261 -0.692 1.00 62.29 C ATOM 490 CG LYS B 14 -27.322 24.282 -1.673 1.00 62.29 C ATOM 491 CD LYS B 14 -26.313 23.642 -2.636 1.00 62.29 C ATOM 492 CE LYS B 14 -26.829 23.638 -4.085 1.00 62.29 C ATOM 493 NZ LYS B 14 -27.150 25.019 -4.586 1.00 62.29 N ATOM 494 HZ1 LYS B 14 -27.886 25.442 -3.985 1.00 0.00 H ATOM 495 HZ2 LYS B 14 -26.293 25.607 -4.553 1.00 0.00 H ATOM 496 HZ3 LYS B 14 -27.493 24.960 -5.566 1.00 0.00 H ATOM 497 H LYS B 14 -28.757 21.905 1.358 1.00 0.00 H ATOM 498 N GLU B 15 -27.042 24.719 1.917 1.00 53.30 N ATOM 499 CA GLU B 15 -26.485 25.928 2.529 1.00 53.30 C ATOM 500 C GLU B 15 -25.272 25.570 3.360 1.00 53.30 C ATOM 501 O GLU B 15 -24.172 26.038 3.103 1.00 53.30 O ATOM 502 CB GLU B 15 -27.525 26.704 3.364 1.00 86.55 C ATOM 503 CG GLU B 15 -27.060 28.135 3.760 1.00 86.55 C ATOM 504 CD GLU B 15 -28.206 29.101 4.078 1.00 86.55 C ATOM 505 OE1 GLU B 15 -28.979 28.839 5.028 1.00 86.55 O ATOM 506 OE2 GLU B 15 -28.317 30.136 3.381 1.00 86.55 O ATOM 507 H GLU B 15 -28.006 24.414 2.160 1.00 0.00 H ATOM 508 N ASN B 16 -25.513 24.718 4.340 1.00 29.31 N ATOM 509 CA ASN B 16 -24.500 24.128 5.196 1.00 29.31 C ATOM 510 C ASN B 16 -23.224 23.731 4.421 1.00 29.31 C ATOM 511 O ASN B 16 -22.128 24.112 4.814 1.00 29.31 O ATOM 512 CB ASN B 16 -25.185 22.934 5.932 1.00 63.98 C ATOM 513 CG ASN B 16 -24.237 22.092 6.791 1.00 63.98 C ATOM 514 OD1 ASN B 16 -23.682 21.072 6.338 1.00 63.98 O ATOM 515 ND2 ASN B 16 -24.120 22.464 8.059 1.00 63.98 N ATOM 516 HD22 ASN B 16 -24.600 23.323 8.395 1.00 0.00 H ATOM 517 HD21 ASN B 16 -23.548 21.897 8.717 1.00 0.00 H ATOM 518 H ASN B 16 -26.503 24.450 4.511 1.00 0.00 H ATOM 519 N THR B 17 -23.355 23.008 3.312 1.00 42.56 N ATOM 520 CA THR B 17 -22.164 22.544 2.606 1.00 42.56 C ATOM 521 C THR B 17 -21.425 23.742 2.060 1.00 42.56 C ATOM 522 O THR B 17 -20.198 23.830 2.109 1.00 42.56 O ATOM 523 CB THR B 17 -22.472 21.639 1.407 1.00 42.25 C ATOM 524 OG1 THR B 17 -23.538 20.732 1.719 1.00 42.25 O ATOM 525 CG2 THR B 17 -21.219 20.858 1.056 1.00 42.25 C ATOM 526 HG1 THR B 17 -24.351 21.247 1.950 1.00 0.00 H ATOM 527 H THR B 17 -24.301 22.774 2.950 1.00 0.00 H ATOM 528 N ALA B 18 -22.204 24.671 1.512 1.00 52.27 N ATOM 529 CA ALA B 18 -21.660 25.888 0.936 1.00 52.27 C ATOM 530 C ALA B 18 -20.884 26.674 1.975 1.00 52.27 C ATOM 531 O ALA B 18 -19.839 27.250 1.691 1.00 52.27 O ATOM 532 CB ALA B 18 -22.777 26.724 0.394 1.00 53.57 C ATOM 533 H ALA B 18 -23.233 24.521 1.496 1.00 0.00 H ATOM 534 N LEU B 19 -21.408 26.666 3.192 1.00 39.88 N ATOM 535 CA LEU B 19 -20.794 27.339 4.326 1.00 39.88 C ATOM 536 C LEU B 19 -19.507 26.659 4.745 1.00 39.88 C ATOM 537 O LEU B 19 -18.513 27.339 4.992 1.00 39.88 O ATOM 538 CB LEU B 19 -21.726 27.314 5.533 1.00 38.14 C ATOM 539 CG LEU B 19 -22.886 28.299 5.670 1.00 38.14 C ATOM 540 CD1 LEU B 19 -24.001 27.630 6.450 1.00 38.14 C ATOM 541 CD2 LEU B 19 -22.472 29.567 6.386 1.00 38.14 C ATOM 542 H LEU B 19 -22.301 26.154 3.344 1.00 0.00 H ATOM 543 N ARG B 20 -19.554 25.334 4.877 1.00 45.46 N ATOM 544 CA ARG B 20 -18.407 24.540 5.311 1.00 45.46 C ATOM 545 C ARG B 20 -17.255 24.901 4.398 1.00 45.46 C ATOM 546 O ARG B 20 -16.097 25.047 4.813 1.00 45.46 O ATOM 547 CB ARG B 20 -18.707 23.037 5.178 1.00 63.70 C ATOM 548 CG ARG B 20 -19.689 22.473 6.209 1.00 63.70 C ATOM 549 CD ARG B 20 -19.992 20.975 5.995 1.00 63.70 C ATOM 550 NE ARG B 20 -20.764 20.382 7.093 1.00 63.70 N ATOM 551 CZ ARG B 20 -20.373 20.325 8.371 1.00 63.70 C ATOM 552 NH1 ARG B 20 -19.213 20.836 8.770 1.00 63.70 N ATOM 553 NH2 ARG B 20 -21.159 19.757 9.273 1.00 63.70 N ATOM 554 HE ARG B 20 -21.691 19.973 6.858 1.00 0.00 H ATOM 555 HH12 ARG B 20 -18.935 20.777 9.771 1.00 0.00 H ATOM 556 HH11 ARG B 20 -18.583 21.295 8.082 1.00 0.00 H ATOM 557 HH22 ARG B 20 -20.860 19.710 10.268 1.00 0.00 H ATOM 558 HH21 ARG B 20 -22.076 19.358 8.986 1.00 0.00 H ATOM 559 H ARG B 20 -20.446 24.844 4.662 1.00 0.00 H ATOM 560 N THR B 21 -17.616 25.063 3.133 1.00 31.98 N ATOM 561 CA THR B 21 -16.715 25.477 2.076 1.00 31.98 C ATOM 562 C THR B 21 -16.125 26.855 2.308 1.00 31.98 C ATOM 563 O THR B 21 -14.909 27.030 2.240 1.00 31.98 O ATOM 564 CB THR B 21 -17.487 25.460 0.768 1.00 36.99 C ATOM 565 OG1 THR B 21 -17.641 24.093 0.387 1.00 36.99 O ATOM 566 CG2 THR B 21 -16.795 26.250 -0.321 1.00 36.99 C ATOM 567 HG1 THR B 21 -18.139 23.609 1.093 1.00 0.00 H ATOM 568 H THR B 21 -18.609 24.881 2.883 1.00 0.00 H ATOM 569 N GLU B 22 -16.998 27.835 2.553 1.00 53.77 N ATOM 570 CA GLU B 22 -16.553 29.211 2.765 1.00 53.77 C ATOM 571 C GLU B 22 -15.551 29.203 3.891 1.00 53.77 C ATOM 572 O GLU B 22 -14.500 29.833 3.780 1.00 53.77 O ATOM 573 CB GLU B 22 -17.708 30.193 3.081 1.00 63.62 C ATOM 574 CG GLU B 22 -17.356 31.704 2.840 1.00 63.62 C ATOM 575 CD GLU B 22 -18.457 32.749 3.250 1.00 63.62 C ATOM 576 OE1 GLU B 22 -19.672 32.438 3.243 1.00 63.62 O ATOM 577 OE2 GLU B 22 -18.100 33.914 3.567 1.00 63.62 O ATOM 578 H GLU B 22 -18.014 27.615 2.594 1.00 0.00 H ATOM 579 N VAL B 23 -15.877 28.469 4.955 1.00 55.11 N ATOM 580 CA VAL B 23 -14.990 28.304 6.109 1.00 55.11 C ATOM 581 C VAL B 23 -13.649 27.685 5.722 1.00 55.11 C ATOM 582 O VAL B 23 -12.595 28.104 6.207 1.00 55.11 O ATOM 583 CB VAL B 23 -15.622 27.433 7.210 1.00 25.45 C ATOM 584 CG1 VAL B 23 -14.576 26.987 8.214 1.00 25.45 C ATOM 585 CG2 VAL B 23 -16.698 28.193 7.919 1.00 25.45 C ATOM 586 H VAL B 23 -16.801 27.993 4.966 1.00 0.00 H ATOM 587 N ALA B 24 -13.696 26.678 4.859 1.00 36.66 N ATOM 588 CA ALA B 24 -12.476 26.096 4.337 1.00 36.66 C ATOM 589 C ALA B 24 -11.564 27.192 3.801 1.00 36.66 C ATOM 590 O ALA B 24 -10.444 27.383 4.308 1.00 36.66 O ATOM 591 CB ALA B 24 -12.802 25.094 3.237 1.00 45.41 C ATOM 592 H ALA B 24 -14.617 26.303 4.554 1.00 0.00 H ATOM 593 N GLU B 25 -12.068 27.912 2.791 1.00 55.92 N ATOM 594 CA GLU B 25 -11.282 28.911 2.061 1.00 55.92 C ATOM 595 C GLU B 25 -10.754 29.990 3.016 1.00 55.92 C ATOM 596 O GLU B 25 -9.622 30.480 2.896 1.00 55.92 O ATOM 597 CB GLU B 25 -12.131 29.571 0.968 1.00 79.99 C ATOM 598 CG GLU B 25 -12.820 28.643 -0.038 1.00 79.99 C ATOM 599 CD GLU B 25 -13.556 29.440 -1.136 1.00 79.99 C ATOM 600 OE1 GLU B 25 -12.870 29.936 -2.060 1.00 79.99 O ATOM 601 OE2 GLU B 25 -14.808 29.583 -1.079 1.00 79.99 O ATOM 602 H GLU B 25 -13.058 27.756 2.513 1.00 0.00 H ATOM 603 N LEU B 26 -11.600 30.352 3.965 1.00 47.65 N ATOM 604 CA LEU B 26 -11.272 31.366 4.945 1.00 47.65 C ATOM 605 C LEU B 26 -10.133 30.912 5.856 1.00 47.65 C ATOM 606 O LEU B 26 -9.218 31.677 6.177 1.00 47.65 O ATOM 607 CB LEU B 26 -12.533 31.704 5.749 1.00 30.45 C ATOM 608 CG LEU B 26 -13.354 32.807 5.059 1.00 30.45 C ATOM 609 CD1 LEU B 26 -14.568 33.319 5.843 1.00 30.45 C ATOM 610 CD2 LEU B 26 -12.411 33.948 4.782 1.00 30.45 C ATOM 611 H LEU B 26 -12.532 29.893 4.009 1.00 0.00 H ATOM 612 N ARG B 27 -10.192 29.658 6.269 1.00 40.04 N ATOM 613 CA ARG B 27 -9.126 29.080 7.054 1.00 40.04 C ATOM 614 C ARG B 27 -7.828 29.191 6.295 1.00 40.04 C ATOM 615 O ARG B 27 -6.797 29.531 6.870 1.00 40.04 O ATOM 616 CB ARG B 27 -9.391 27.593 7.272 1.00 66.17 C ATOM 617 CG ARG B 27 -10.466 27.267 8.275 1.00 66.17 C ATOM 618 CD ARG B 27 -10.245 25.877 8.893 1.00 66.17 C ATOM 619 NE ARG B 27 -11.427 25.402 9.602 1.00 66.17 N ATOM 620 CZ ARG B 27 -11.932 25.971 10.696 1.00 66.17 C ATOM 621 NH1 ARG B 27 -11.363 27.052 11.236 1.00 66.17 N ATOM 622 NH2 ARG B 27 -13.021 25.456 11.258 1.00 66.17 N ATOM 623 HE ARG B 27 -11.910 24.560 9.228 1.00 0.00 H ATOM 624 HH12 ARG B 27 -11.771 27.483 12.090 1.00 0.00 H ATOM 625 HH11 ARG B 27 -10.512 27.463 10.802 1.00 0.00 H ATOM 626 HH22 ARG B 27 -13.422 25.894 12.112 1.00 0.00 H ATOM 627 HH21 ARG B 27 -13.472 24.615 10.844 1.00 0.00 H ATOM 628 H ARG B 27 -11.020 29.078 6.025 1.00 0.00 H ATOM 629 N LYS B 28 -7.891 28.862 5.006 1.00 46.03 N ATOM 630 CA LYS B 28 -6.708 28.818 4.160 1.00 46.03 C ATOM 631 C LYS B 28 -6.100 30.215 4.108 1.00 46.03 C ATOM 632 O LYS B 28 -4.885 30.409 4.301 1.00 46.03 O ATOM 633 CB LYS B 28 -7.082 28.316 2.758 1.00 72.02 C ATOM 634 CG LYS B 28 -5.897 28.069 1.826 1.00 72.02 C ATOM 635 CD LYS B 28 -6.320 27.491 0.474 1.00 72.02 C ATOM 636 CE LYS B 28 -5.173 27.568 -0.569 1.00 72.02 C ATOM 637 NZ LYS B 28 -4.313 26.323 -0.718 1.00 72.02 N ATOM 638 HZ1 LYS B 28 -3.859 26.106 0.192 1.00 0.00 H ATOM 639 HZ2 LYS B 28 -4.911 25.523 -1.008 1.00 0.00 H ATOM 640 HZ3 LYS B 28 -3.583 26.492 -1.440 1.00 0.00 H ATOM 641 H LYS B 28 -8.816 28.629 4.591 1.00 0.00 H ATOM 642 N GLU B 29 -6.972 31.187 3.877 1.00 44.25 N ATOM 643 CA GLU B 29 -6.571 32.583 3.832 1.00 44.25 C ATOM 644 C GLU B 29 -5.866 33.004 5.135 1.00 44.25 C ATOM 645 O GLU B 29 -4.812 33.641 5.114 1.00 44.25 O ATOM 646 CB GLU B 29 -7.791 33.470 3.554 1.00 40.81 C ATOM 647 CG GLU B 29 -7.423 34.795 2.902 1.00 40.81 C ATOM 648 CD GLU B 29 -7.381 34.680 1.411 1.00 40.81 C ATOM 649 OE1 GLU B 29 -8.427 34.258 0.876 1.00 40.81 O ATOM 650 OE2 GLU B 29 -6.321 34.979 0.799 1.00 40.81 O ATOM 651 H GLU B 29 -7.971 30.943 3.724 1.00 0.00 H ATOM 652 N VAL B 30 -6.446 32.624 6.268 1.00 39.96 N ATOM 653 CA VAL B 30 -5.832 32.889 7.561 1.00 39.96 C ATOM 654 C VAL B 30 -4.465 32.214 7.707 1.00 39.96 C ATOM 655 O VAL B 30 -3.528 32.801 8.217 1.00 39.96 O ATOM 656 CB VAL B 30 -6.748 32.430 8.721 1.00 17.91 C ATOM 657 CG1 VAL B 30 -5.930 32.175 9.962 1.00 17.91 C ATOM 658 CG2 VAL B 30 -7.814 33.481 9.022 1.00 17.91 C ATOM 659 H VAL B 30 -7.358 32.126 6.230 1.00 0.00 H ATOM 660 N GLY B 31 -4.369 30.964 7.294 1.00 33.20 N ATOM 661 CA GLY B 31 -3.091 30.296 7.309 1.00 33.20 C ATOM 662 C GLY B 31 -2.043 31.108 6.561 1.00 33.20 C ATOM 663 O GLY B 31 -0.951 31.349 7.084 1.00 33.20 O ATOM 664 H GLY B 31 -5.215 30.461 6.958 1.00 0.00 H ATOM 665 N ARG B 32 -2.357 31.537 5.341 1.00 45.51 N ATOM 666 CA ARG B 32 -1.415 32.372 4.607 1.00 45.51 C ATOM 667 C ARG B 32 -1.021 33.598 5.441 1.00 45.51 C ATOM 668 O ARG B 32 0.142 33.957 5.516 1.00 45.51 O ATOM 669 CB ARG B 32 -1.975 32.753 3.229 1.00 71.39 C ATOM 670 CG ARG B 32 -1.933 31.561 2.201 1.00 71.39 C ATOM 671 CD ARG B 32 -2.083 31.947 0.684 1.00 71.39 C ATOM 672 NE ARG B 32 -3.399 32.508 0.387 1.00 71.39 N ATOM 673 CZ ARG B 32 -4.509 31.779 0.317 1.00 71.39 C ATOM 674 NH1 ARG B 32 -4.447 30.473 0.492 1.00 71.39 N ATOM 675 NH2 ARG B 32 -5.676 32.350 0.071 1.00 71.39 N ATOM 676 HE ARG B 32 -3.472 33.532 0.221 1.00 0.00 H ATOM 677 HH12 ARG B 32 -5.313 29.899 0.438 1.00 0.00 H ATOM 678 HH11 ARG B 32 -3.532 30.017 0.684 1.00 0.00 H ATOM 679 HH22 ARG B 32 -6.538 31.770 0.018 1.00 0.00 H ATOM 680 HH21 ARG B 32 -5.732 33.379 -0.070 1.00 0.00 H ATOM 681 H ARG B 32 -3.269 31.278 4.914 1.00 0.00 H ATOM 682 N CYS B 33 -1.985 34.200 6.124 1.00 50.55 N ATOM 683 CA CYS B 33 -1.695 35.380 6.931 1.00 50.55 C ATOM 684 C CYS B 33 -0.833 35.050 8.132 1.00 50.55 C ATOM 685 O CYS B 33 0.080 35.803 8.504 1.00 50.55 O ATOM 686 CB CYS B 33 -2.982 36.037 7.413 1.00149.81 C ATOM 687 SG CYS B 33 -3.809 36.971 6.127 1.00149.81 S ATOM 688 H CYS B 33 -2.955 33.828 6.084 1.00 0.00 H ATOM 689 N LYS B 34 -1.140 33.920 8.753 1.00 50.93 N ATOM 690 CA LYS B 34 -0.485 33.553 9.992 1.00 50.93 C ATOM 691 C LYS B 34 0.957 33.271 9.604 1.00 50.93 C ATOM 692 O LYS B 34 1.896 33.539 10.375 1.00 50.93 O ATOM 693 CB LYS B 34 -1.178 32.358 10.699 1.00 52.41 C ATOM 694 CG LYS B 34 -0.378 31.858 11.917 1.00 52.41 C ATOM 695 CD LYS B 34 -0.957 30.619 12.610 1.00 52.41 C ATOM 696 CE LYS B 34 0.132 29.917 13.470 1.00 52.41 C ATOM 697 NZ LYS B 34 -0.148 29.878 14.947 1.00 52.41 N ATOM 698 HZ1 LYS B 34 -0.232 30.850 15.308 1.00 0.00 H ATOM 699 HZ2 LYS B 34 -1.037 29.366 15.117 1.00 0.00 H ATOM 700 HZ3 LYS B 34 0.632 29.392 15.434 1.00 0.00 H ATOM 701 H LYS B 34 -1.860 33.289 8.346 1.00 0.00 H ATOM 702 N ASN B 35 1.137 32.802 8.374 1.00 48.34 N ATOM 703 CA ASN B 35 2.480 32.512 7.906 1.00 48.34 C ATOM 704 C ASN B 35 3.272 33.784 7.615 1.00 48.34 C ATOM 705 O ASN B 35 4.438 33.908 8.001 1.00 48.34 O ATOM 706 CB ASN B 35 2.465 31.611 6.683 1.00 56.02 C ATOM 707 CG ASN B 35 3.768 31.668 5.919 1.00 56.02 C ATOM 708 OD1 ASN B 35 4.700 30.922 6.214 1.00 56.02 O ATOM 709 ND2 ASN B 35 3.852 32.569 4.942 1.00 56.02 N ATOM 710 HD22 ASN B 35 3.038 33.180 4.726 1.00 0.00 H ATOM 711 HD21 ASN B 35 4.731 32.662 4.394 1.00 0.00 H ATOM 712 H ASN B 35 0.320 32.644 7.750 1.00 0.00 H ATOM 713 N ILE B 36 2.628 34.734 6.944 1.00 30.75 N ATOM 714 CA ILE B 36 3.247 36.021 6.634 1.00 30.75 C ATOM 715 C ILE B 36 3.754 36.701 7.902 1.00 30.75 C ATOM 716 O ILE B 36 4.821 37.324 7.923 1.00 30.75 O ATOM 717 CB ILE B 36 2.233 36.938 5.967 1.00 22.93 C ATOM 718 CG1 ILE B 36 1.905 36.441 4.550 1.00 22.93 C ATOM 719 CG2 ILE B 36 2.728 38.361 5.998 1.00 22.93 C ATOM 720 CD1 ILE B 36 0.516 36.866 4.084 1.00 22.93 C ATOM 721 H ILE B 36 1.653 34.556 6.630 1.00 0.00 H ATOM 722 N VAL B 37 2.994 36.542 8.976 1.00 44.29 N ATOM 723 CA VAL B 37 3.399 37.102 10.249 1.00 44.29 C ATOM 724 C VAL B 37 4.556 36.356 10.934 1.00 44.29 C ATOM 725 O VAL B 37 5.457 36.984 11.490 1.00 44.29 O ATOM 726 CB VAL B 37 2.210 37.237 11.155 1.00 32.02 C ATOM 727 CG1 VAL B 37 2.675 37.541 12.577 1.00 32.02 C ATOM 728 CG2 VAL B 37 1.279 38.332 10.589 1.00 32.02 C ATOM 729 H VAL B 37 2.102 36.012 8.904 1.00 0.00 H ATOM 730 N SER B 38 4.569 35.029 10.871 1.00 73.02 N ATOM 731 CA SER B 38 5.711 34.298 11.426 1.00 73.02 C ATOM 732 C SER B 38 6.315 33.256 10.480 1.00 73.02 C ATOM 733 O SER B 38 7.357 33.480 9.849 1.00 73.02 O ATOM 734 CB SER B 38 5.300 33.612 12.731 1.00 84.29 C ATOM 735 OG SER B 38 4.972 34.565 13.727 1.00 84.29 O ATOM 736 HG SER B 38 4.711 34.095 14.558 1.00 0.00 H ATOM 737 H SER B 38 3.778 34.515 10.433 1.00 0.00 H TER 738 SER B 38 HETATM 739 O HOH 1 -22.107 34.550 6.438 1.00 15.93 O HETATM 740 O HOH 2 -28.296 37.730 4.347 1.00 3.60 O HETATM 741 O HOH 3 -26.965 40.855 4.069 1.00 15.35 O HETATM 742 O HOH 4 -29.586 38.154 0.242 1.00 17.49 O HETATM 743 O HOH 5 -27.002 39.246 1.681 1.00 15.93 O HETATM 744 C3 UNN A 6 -24.755 35.221 2.945 1.00 -0.85 C HETATM 745 C2 UNN A 6 -24.667 34.195 2.048 1.00 -1.00 C HETATM 746 C7 UNN A 6 -23.454 33.954 1.425 1.00 -0.85 C HETATM 747 C6 UNN A 6 -22.358 34.760 1.716 1.00 -0.85 C HETATM 748 C5 UNN A 6 -22.458 35.805 2.623 1.00 -0.85 C HETATM 749 C4 UNN A 6 -23.685 36.026 3.225 1.00 -0.85 C HETATM 750 O9 UNN A 6 -25.584 38.700 3.892 1.00 -1.00 O HETATM 751 O10 UNN A 6 -24.673 36.742 6.301 1.00 -1.00 O HETATM 752 O11 UNN A 6 -22.556 38.814 4.751 1.00 -1.00 O HETATM 753 C1 UNN A 6 -25.904 33.400 1.794 1.00 -1.72 C HETATM 754 C14 UNN A 6 -27.129 33.964 1.493 1.00 -1.41 C HETATM 755 C15 UNN A 6 -27.610 35.267 2.070 1.00 -0.32 C HETATM 756 O16 UNN A 6 -28.009 35.324 3.270 1.00 -0.65 O HETATM 757 O17 UNN A 6 -27.589 36.317 1.365 1.00 -0.65 O CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 318 317 687 CONECT 370 371 378 379 380 CONECT 378 370 CONECT 379 370 CONECT 380 370 CONECT 687 318 686 CONECT 744 745 749 CONECT 745 744 746 753 CONECT 746 745 747 CONECT 747 746 748 CONECT 748 747 749 CONECT 749 0 744 748 CONECT 753 745 754 CONECT 754 753 755 CONECT 755 754 756 757 CONECT 756 755 CONECT 757 755 MASTER 0 0 0 0 0 0 0 0 755 2 21 6 END
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Structure:
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Related entries of code: 4u5t
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
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Protein Sequence Similarity
No similar entries are found!
Complexes with the same small molecule ligand
PDB Code
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Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
4u5t
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
VBP leucine zipper
Ligand Name
3CG
EC.Number
E.C.-.-.-.-
Resolution
3.3(Å)
Affinity (Kd/Ki/IC50)
IC50=0.2uM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2012) Mol.Pharmacol. Vol. 82: pp. 814-823
Ligand Properties
Formula
C
9
H
9
O
5
Sb
Molecular Weight
318.925
Exact Mass
317.949
No. of atoms
24
No. of bonds
24
Polar Surface Area
88.51
LOGP Value
1.31 (
Computed with XLOGP3
)
1.15 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 2
No. of Nitrogen and Oxygen Atoms: 5
No. of Rings: 1
Canonical SMILES
OC(=O)CCc1cccc(c1)[Sb](=O)(=O)=O
InChI String
InChI=1S/C9H9O2.3O.Sb/c10-9(11)7-6-8-4-2-1-3-5-8;;;;/h1-2,4-5H,6-7H2,(H,10,11);;;;
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q10587
Entrez Gene ID
NCBI Entrez Gene ID:
7008
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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