Browse entries in the PDBbind-CN Database
HEADER 2N3K_COMPLEX COMPND 2N3K_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 79 GLU SER GLU GLU GLU ASP LYS CYS LYS PRO MET SER TYR SEQRES 2 A 79 GLU GLU LYS ARG GLN LEU SER LEU ASP ILE ASN LYS LEU SEQRES 3 A 79 PRO GLY GLU LYS LEU GLY ARG VAL VAL HIS ILE ILE GLN SEQRES 4 A 79 SER ARG GLU PRO SER LEU LYS ASN SER ASN PRO ASP GLU SEQRES 5 A 79 ILE GLU ILE ASP PHE GLU THR LEU LYS PRO SER THR LEU SEQRES 6 A 79 ARG GLU LEU GLU ARG TYR VAL THR SER CYS LEU ARG LYS SEQRES 7 A 79 LYS HET THR A 80 319 ATOM 1 N GLU A 600 -10.347 5.861 17.138 1.00 4.00 N ATOM 2 CA GLU A 600 -9.583 5.860 15.896 1.00 74.25 C ATOM 3 C GLU A 600 -10.495 5.614 14.697 1.00 34.40 C ATOM 4 O GLU A 600 -10.122 4.920 13.751 1.00 3.12 O ATOM 5 CB GLU A 600 -8.488 4.792 15.945 1.00 53.33 C ATOM 6 CG GLU A 600 -7.293 5.185 16.797 1.00 14.02 C ATOM 7 CD GLU A 600 -7.267 4.466 18.132 1.00 72.52 C ATOM 8 OE1 GLU A 600 -7.443 3.229 18.142 1.00 62.01 O ATOM 9 OE2 GLU A 600 -7.072 5.138 19.165 1.00 3.14 O ATOM 10 HN3 GLU A 600 -10.815 4.940 17.256 1.00 0.00 H ATOM 11 HN2 GLU A 600 -11.064 6.614 17.102 1.00 0.00 H ATOM 12 HN1 GLU A 600 -9.705 6.030 17.938 1.00 0.00 H ATOM 13 N SER A 601 -11.694 6.187 14.745 1.00 22.42 N ATOM 14 CA SER A 601 -12.662 6.026 13.666 1.00 4.44 C ATOM 15 C SER A 601 -13.438 7.320 13.436 1.00 24.42 C ATOM 16 O SER A 601 -13.164 8.060 12.493 1.00 44.25 O ATOM 17 CB SER A 601 -13.631 4.887 13.987 1.00 22.12 C ATOM 18 OG SER A 601 -13.040 3.626 13.724 1.00 33.12 O ATOM 19 HG SER A 601 -12.229 3.520 14.282 1.00 0.00 H ATOM 20 H SER A 601 -11.948 6.764 15.572 1.00 0.00 H ATOM 21 N GLU A 602 -14.407 7.583 14.306 1.00 15.34 N ATOM 22 CA GLU A 602 -15.224 8.787 14.198 1.00 71.54 C ATOM 23 C GLU A 602 -16.047 8.771 12.912 1.00 4.44 C ATOM 24 O GLU A 602 -16.390 9.822 12.371 1.00 22.13 O ATOM 25 CB GLU A 602 -14.340 10.035 14.236 1.00 71.23 C ATOM 26 CG GLU A 602 -14.833 11.100 15.200 1.00 1.43 C ATOM 27 CD GLU A 602 -16.321 11.363 15.069 1.00 24.02 C ATOM 28 OE1 GLU A 602 -16.746 11.836 13.995 1.00 54.14 O ATOM 29 OE2 GLU A 602 -17.059 11.096 16.040 1.00 24.03 O ATOM 30 H GLU A 602 -14.587 6.915 15.082 1.00 0.00 H ATOM 31 N GLU A 603 -16.358 7.572 12.430 1.00 12.41 N ATOM 32 CA GLU A 603 -17.139 7.421 11.208 1.00 61.30 C ATOM 33 C GLU A 603 -17.507 5.958 10.976 1.00 50.15 C ATOM 34 O GLU A 603 -18.647 5.552 11.200 1.00 65.43 O ATOM 35 CB GLU A 603 -16.358 7.958 10.007 1.00 3.42 C ATOM 36 CG GLU A 603 -14.851 7.937 10.203 1.00 40.45 C ATOM 37 CD GLU A 603 -14.095 7.811 8.894 1.00 22.43 C ATOM 38 OE1 GLU A 603 -14.442 6.919 8.092 1.00 52.54 O ATOM 39 OE2 GLU A 603 -13.155 8.603 8.674 1.00 53.44 O ATOM 40 H GLU A 603 -16.037 6.722 12.936 1.00 0.00 H ATOM 41 N GLU A 604 -16.533 5.173 10.524 1.00 14.42 N ATOM 42 CA GLU A 604 -16.756 3.757 10.260 1.00 64.30 C ATOM 43 C GLU A 604 -17.615 3.564 9.013 1.00 25.15 C ATOM 44 O GLU A 604 -17.140 3.071 7.990 1.00 33.51 O ATOM 45 CB GLU A 604 -17.426 3.090 11.463 1.00 71.21 C ATOM 46 CG GLU A 604 -16.915 1.687 11.745 1.00 44.14 C ATOM 47 CD GLU A 604 -17.819 0.914 12.684 1.00 33.04 C ATOM 48 OE1 GLU A 604 -18.855 0.395 12.217 1.00 43.11 O ATOM 49 OE2 GLU A 604 -17.492 0.828 13.886 1.00 35.14 O ATOM 50 H GLU A 604 -15.591 5.579 10.355 1.00 0.00 H ATOM 51 N ASP A 605 -18.880 3.956 9.108 1.00 32.11 N ATOM 52 CA ASP A 605 -19.806 3.827 7.989 1.00 53.21 C ATOM 53 C ASP A 605 -19.240 4.489 6.736 1.00 13.15 C ATOM 54 O ASP A 605 -19.451 4.014 5.620 1.00 33.14 O ATOM 55 CB ASP A 605 -21.158 4.449 8.343 1.00 3.54 C ATOM 56 CG ASP A 605 -21.135 5.964 8.269 1.00 33.51 C ATOM 57 OD1 ASP A 605 -21.358 6.506 7.167 1.00 41.41 O ATOM 58 OD2 ASP A 605 -20.894 6.606 9.313 1.00 72.30 O ATOM 59 H ASP A 605 -19.219 4.365 10.002 1.00 0.00 H ATOM 60 N LYS A 606 -18.521 5.590 6.929 1.00 71.33 N ATOM 61 CA LYS A 606 -17.924 6.318 5.816 1.00 41.22 C ATOM 62 C LYS A 606 -16.848 5.481 5.132 1.00 23.33 C ATOM 63 O LYS A 606 -16.619 5.609 3.929 1.00 51.11 O ATOM 64 CB LYS A 606 -17.323 7.637 6.307 1.00 54.54 C ATOM 65 CG LYS A 606 -17.721 8.837 5.464 1.00 2.21 C ATOM 66 CD LYS A 606 -19.138 9.290 5.772 1.00 11.23 C ATOM 67 CE LYS A 606 -19.491 10.566 5.023 1.00 60.34 C ATOM 68 NZ LYS A 606 -20.444 11.415 5.790 1.00 24.23 N ATOM 69 HZ1 LYS A 606 -21.321 10.883 5.959 1.00 0.00 H ATOM 70 HZ2 LYS A 606 -20.016 11.679 6.700 1.00 0.00 H ATOM 71 HZ3 LYS A 606 -20.658 12.274 5.244 1.00 0.00 H ATOM 72 H LYS A 606 -18.381 5.941 7.898 1.00 0.00 H ATOM 73 N CYS A 607 -16.191 4.624 5.906 1.00 34.52 N ATOM 74 CA CYS A 607 -15.139 3.764 5.375 1.00 54.24 C ATOM 75 C CYS A 607 -15.734 2.546 4.675 1.00 0.13 C ATOM 76 O CYS A 607 -16.236 1.628 5.324 1.00 74.14 O ATOM 77 CB CYS A 607 -14.202 3.316 6.497 1.00 14.12 C ATOM 78 SG CYS A 607 -12.817 2.297 5.939 1.00 3.34 S ATOM 79 H CYS A 607 -16.433 4.565 6.916 1.00 0.00 H ATOM 80 N LYS A 608 -15.675 2.545 3.348 1.00 51.21 N ATOM 81 CA LYS A 608 -16.208 1.441 2.559 1.00 64.13 C ATOM 82 C LYS A 608 -15.116 0.425 2.238 1.00 21.14 C ATOM 83 O LYS A 608 -13.924 0.732 2.257 1.00 2.13 O ATOM 84 CB LYS A 608 -16.827 1.966 1.261 1.00 3.24 C ATOM 85 CG LYS A 608 -18.229 2.522 1.438 1.00 33.42 C ATOM 86 CD LYS A 608 -18.222 4.039 1.525 1.00 64.41 C ATOM 87 CE LYS A 608 -19.491 4.566 2.175 1.00 54.21 C ATOM 88 NZ LYS A 608 -20.628 4.615 1.214 1.00 62.43 N ATOM 89 HZ1 LYS A 608 -20.383 5.242 0.421 1.00 0.00 H ATOM 90 HZ2 LYS A 608 -20.818 3.658 0.855 1.00 0.00 H ATOM 91 HZ3 LYS A 608 -21.473 4.980 1.697 1.00 0.00 H ATOM 92 H LYS A 608 -15.238 3.352 2.860 1.00 0.00 H ATOM 93 N PRO A 609 -15.530 -0.814 1.936 1.00 70.44 N ATOM 94 CA PRO A 609 -14.603 -1.900 1.603 1.00 5.23 C ATOM 95 C PRO A 609 -13.925 -1.691 0.253 1.00 12.42 C ATOM 96 O PRO A 609 -14.431 -0.961 -0.599 1.00 72.20 O ATOM 97 CB PRO A 609 -15.504 -3.137 1.564 1.00 44.44 C ATOM 98 CG PRO A 609 -16.860 -2.607 1.248 1.00 21.21 C ATOM 99 CD PRO A 609 -16.936 -1.251 1.894 1.00 64.33 C ATOM 100 N MET A 610 -12.778 -2.336 0.065 1.00 14.44 N ATOM 101 CA MET A 610 -12.033 -2.221 -1.183 1.00 11.33 C ATOM 102 C MET A 610 -11.937 -3.572 -1.885 1.00 10.52 C ATOM 103 O MET A 610 -11.408 -4.534 -1.329 1.00 61.13 O ATOM 104 CB MET A 610 -10.631 -1.671 -0.915 1.00 44.14 C ATOM 105 CG MET A 610 -10.630 -0.329 -0.202 1.00 1.15 C ATOM 106 SD MET A 610 -10.439 1.060 -1.335 1.00 1.53 S ATOM 107 CE MET A 610 -8.792 0.755 -1.970 1.00 13.40 C ATOM 108 H MET A 610 -12.403 -2.937 0.826 1.00 0.00 H ATOM 109 N SER A 611 -12.452 -3.636 -3.108 1.00 53.54 N ATOM 110 CA SER A 611 -12.428 -4.870 -3.884 1.00 50.25 C ATOM 111 C SER A 611 -11.064 -5.075 -4.536 1.00 23.44 C ATOM 112 O SER A 611 -10.373 -4.113 -4.872 1.00 25.51 O ATOM 113 CB SER A 611 -13.519 -4.844 -4.957 1.00 21.52 C ATOM 114 OG SER A 611 -14.292 -6.031 -4.926 1.00 35.44 O ATOM 115 HG SER A 611 -14.989 -5.988 -5.628 1.00 0.00 H ATOM 116 H SER A 611 -12.883 -2.785 -3.522 1.00 0.00 H ATOM 117 N TYR A 612 -10.683 -6.336 -4.710 1.00 44.22 N ATOM 118 CA TYR A 612 -9.400 -6.669 -5.319 1.00 32.35 C ATOM 119 C TYR A 612 -9.217 -5.932 -6.642 1.00 22.33 C ATOM 120 O TYR A 612 -8.102 -5.563 -7.009 1.00 61.42 O ATOM 121 CB TYR A 612 -9.296 -8.179 -5.544 1.00 51.40 C ATOM 122 CG TYR A 612 -10.538 -8.787 -6.155 1.00 53.30 C ATOM 123 CD1 TYR A 612 -10.761 -8.731 -7.525 1.00 73.22 C ATOM 124 CD2 TYR A 612 -11.489 -9.418 -5.362 1.00 3.23 C ATOM 125 CE1 TYR A 612 -11.895 -9.285 -8.087 1.00 52.34 C ATOM 126 CE2 TYR A 612 -12.625 -9.976 -5.915 1.00 41.55 C ATOM 127 CZ TYR A 612 -12.824 -9.906 -7.279 1.00 1.14 C ATOM 128 OH TYR A 612 -13.954 -10.460 -7.835 1.00 10.21 O ATOM 129 HH TYR A 612 -13.940 -10.322 -8.815 1.00 0.00 H ATOM 130 H TYR A 612 -11.315 -7.104 -4.405 1.00 0.00 H ATOM 131 N GLU A 613 -10.321 -5.721 -7.352 1.00 65.30 N ATOM 132 CA GLU A 613 -10.282 -5.028 -8.635 1.00 21.55 C ATOM 133 C GLU A 613 -9.528 -3.707 -8.517 1.00 24.24 C ATOM 134 O GLU A 613 -8.508 -3.503 -9.175 1.00 11.44 O ATOM 135 CB GLU A 613 -11.702 -4.774 -9.145 1.00 2.13 C ATOM 136 CG GLU A 613 -12.184 -5.810 -10.146 1.00 63.02 C ATOM 137 CD GLU A 613 -13.476 -5.405 -10.828 1.00 33.50 C ATOM 138 OE1 GLU A 613 -13.899 -4.243 -10.657 1.00 35.31 O ATOM 139 OE2 GLU A 613 -14.064 -6.252 -11.533 1.00 75.11 O ATOM 140 H GLU A 613 -11.234 -6.058 -6.984 1.00 0.00 H ATOM 141 N GLU A 614 -10.038 -2.814 -7.674 1.00 25.41 N ATOM 142 CA GLU A 614 -9.413 -1.513 -7.471 1.00 42.41 C ATOM 143 C GLU A 614 -8.011 -1.667 -6.888 1.00 40.31 C ATOM 144 O GLU A 614 -7.056 -1.053 -7.365 1.00 54.33 O ATOM 145 CB GLU A 614 -10.271 -0.649 -6.544 1.00 24.44 C ATOM 146 CG GLU A 614 -11.616 -0.268 -7.139 1.00 5.43 C ATOM 147 CD GLU A 614 -11.600 1.105 -7.784 1.00 24.41 C ATOM 148 OE1 GLU A 614 -11.633 2.109 -7.042 1.00 33.30 O ATOM 149 OE2 GLU A 614 -11.554 1.175 -9.030 1.00 22.52 O ATOM 150 H GLU A 614 -10.903 -3.049 -7.147 1.00 0.00 H ATOM 151 N LYS A 615 -7.895 -2.491 -5.852 1.00 43.14 N ATOM 152 CA LYS A 615 -6.611 -2.728 -5.203 1.00 10.10 C ATOM 153 C LYS A 615 -5.549 -3.123 -6.224 1.00 52.34 C ATOM 154 O LYS A 615 -4.398 -2.696 -6.133 1.00 50.15 O ATOM 155 CB LYS A 615 -6.747 -3.824 -4.143 1.00 41.34 C ATOM 156 CG LYS A 615 -7.452 -3.364 -2.879 1.00 54.54 C ATOM 157 CD LYS A 615 -8.531 -4.345 -2.454 1.00 32.30 C ATOM 158 CE LYS A 615 -8.004 -5.347 -1.437 1.00 53.55 C ATOM 159 NZ LYS A 615 -9.034 -5.699 -0.421 1.00 61.21 N ATOM 160 HZ1 LYS A 615 -9.325 -4.840 0.088 1.00 0.00 H ATOM 161 HZ2 LYS A 615 -9.859 -6.119 -0.896 1.00 0.00 H ATOM 162 HZ3 LYS A 615 -8.635 -6.384 0.253 1.00 0.00 H ATOM 163 H LYS A 615 -8.741 -2.979 -5.495 1.00 0.00 H ATOM 164 N ARG A 616 -5.944 -3.938 -7.196 1.00 60.55 N ATOM 165 CA ARG A 616 -5.026 -4.390 -8.235 1.00 42.00 C ATOM 166 C ARG A 616 -4.375 -3.203 -8.939 1.00 52.12 C ATOM 167 O ARG A 616 -3.155 -3.046 -8.912 1.00 21.30 O ATOM 168 CB ARG A 616 -5.763 -5.260 -9.255 1.00 14.24 C ATOM 169 CG ARG A 616 -5.299 -6.707 -9.270 1.00 2.10 C ATOM 170 CD ARG A 616 -4.860 -7.137 -10.661 1.00 53.53 C ATOM 171 NE ARG A 616 -4.383 -8.517 -10.683 1.00 54.31 N ATOM 172 CZ ARG A 616 -3.906 -9.112 -11.770 1.00 61.22 C ATOM 173 NH1 ARG A 616 -3.842 -8.451 -12.918 1.00 24.51 N ATOM 174 NH2 ARG A 616 -3.491 -10.371 -11.711 1.00 21.15 N ATOM 175 HE ARG A 616 -4.419 -9.064 -9.799 1.00 0.00 H ATOM 176 HH12 ARG A 616 -3.468 -8.920 -13.768 1.00 0.00 H ATOM 177 HH11 ARG A 616 -4.166 -7.464 -12.969 1.00 0.00 H ATOM 178 HH22 ARG A 616 -3.118 -10.836 -12.563 1.00 0.00 H ATOM 179 HH21 ARG A 616 -3.539 -10.893 -10.813 1.00 0.00 H ATOM 180 H ARG A 616 -6.932 -4.262 -7.216 1.00 0.00 H ATOM 181 N GLN A 617 -5.199 -2.371 -9.569 1.00 3.03 N ATOM 182 CA GLN A 617 -4.703 -1.199 -10.281 1.00 22.22 C ATOM 183 C GLN A 617 -3.897 -0.298 -9.351 1.00 63.02 C ATOM 184 O GLN A 617 -3.051 0.477 -9.800 1.00 23.30 O ATOM 185 CB GLN A 617 -5.867 -0.415 -10.888 1.00 51.40 C ATOM 186 CG GLN A 617 -5.430 0.805 -11.684 1.00 22.51 C ATOM 187 CD GLN A 617 -4.551 0.445 -12.866 1.00 2.43 C ATOM 188 OE1 GLN A 617 -5.045 0.104 -13.940 1.00 71.45 O ATOM 189 NE2 GLN A 617 -3.239 0.521 -12.673 1.00 52.30 N ATOM 190 HE22 GLN A 617 -2.866 0.814 -11.748 1.00 0.00 H ATOM 191 HE21 GLN A 617 -2.585 0.287 -13.447 1.00 0.00 H ATOM 192 H GLN A 617 -6.221 -2.561 -9.554 1.00 0.00 H ATOM 193 N LEU A 618 -4.164 -0.404 -8.054 1.00 53.24 N ATOM 194 CA LEU A 618 -3.464 0.402 -7.060 1.00 42.24 C ATOM 195 C LEU A 618 -2.066 -0.149 -6.799 1.00 62.15 C ATOM 196 O LEU A 618 -1.091 0.601 -6.754 1.00 65.43 O ATOM 197 CB LEU A 618 -4.260 0.443 -5.755 1.00 72.00 C ATOM 198 CG LEU A 618 -5.275 1.579 -5.623 1.00 4.51 C ATOM 199 CD1 LEU A 618 -5.873 1.921 -6.979 1.00 11.14 C ATOM 200 CD2 LEU A 618 -6.369 1.205 -4.634 1.00 1.32 C ATOM 201 H LEU A 618 -4.890 -1.079 -7.739 1.00 0.00 H ATOM 202 N SER A 619 -1.976 -1.464 -6.630 1.00 61.45 N ATOM 203 CA SER A 619 -0.697 -2.116 -6.373 1.00 32.44 C ATOM 204 C SER A 619 0.341 -1.707 -7.413 1.00 11.21 C ATOM 205 O SER A 619 1.480 -1.381 -7.076 1.00 11.33 O ATOM 206 CB SER A 619 -0.866 -3.637 -6.375 1.00 53.15 C ATOM 207 OG SER A 619 -0.298 -4.211 -7.540 1.00 14.00 O ATOM 208 HG SER A 619 -0.746 -3.841 -8.341 1.00 0.00 H ATOM 209 H SER A 619 -2.839 -2.042 -6.682 1.00 0.00 H ATOM 210 N LEU A 620 -0.060 -1.726 -8.679 1.00 73.11 N ATOM 211 CA LEU A 620 0.834 -1.357 -9.771 1.00 1.12 C ATOM 212 C LEU A 620 1.126 0.140 -9.753 1.00 4.03 C ATOM 213 O LEU A 620 2.281 0.558 -9.837 1.00 43.24 O ATOM 214 CB LEU A 620 0.220 -1.752 -11.115 1.00 42.11 C ATOM 215 CG LEU A 620 0.943 -1.237 -12.360 1.00 51.13 C ATOM 216 CD1 LEU A 620 2.249 -1.988 -12.568 1.00 50.32 C ATOM 217 CD2 LEU A 620 0.051 -1.366 -13.586 1.00 54.53 C ATOM 218 H LEU A 620 -1.036 -2.011 -8.897 1.00 0.00 H ATOM 219 N ASP A 621 0.073 0.942 -9.640 1.00 23.24 N ATOM 220 CA ASP A 621 0.217 2.393 -9.607 1.00 30.34 C ATOM 221 C ASP A 621 1.223 2.815 -8.540 1.00 54.11 C ATOM 222 O ASP A 621 2.202 3.502 -8.834 1.00 33.32 O ATOM 223 CB ASP A 621 -1.136 3.055 -9.340 1.00 61.54 C ATOM 224 CG ASP A 621 -2.013 3.096 -10.576 1.00 52.41 C ATOM 225 OD1 ASP A 621 -1.563 2.621 -11.639 1.00 70.31 O ATOM 226 OD2 ASP A 621 -3.150 3.606 -10.480 1.00 63.34 O ATOM 227 H ASP A 621 -0.877 0.525 -9.573 1.00 0.00 H ATOM 228 N ILE A 622 0.973 2.401 -7.302 1.00 44.33 N ATOM 229 CA ILE A 622 1.857 2.737 -6.193 1.00 10.02 C ATOM 230 C ILE A 622 3.304 2.380 -6.515 1.00 20.31 C ATOM 231 O ILE A 622 4.231 3.083 -6.116 1.00 21.01 O ATOM 232 CB ILE A 622 1.437 2.013 -4.900 1.00 11.42 C ATOM 233 CG1 ILE A 622 0.032 2.450 -4.478 1.00 44.13 C ATOM 234 CG2 ILE A 622 2.439 2.290 -3.789 1.00 20.52 C ATOM 235 CD1 ILE A 622 -0.555 1.607 -3.368 1.00 3.31 C ATOM 236 H ILE A 622 0.127 1.824 -7.120 1.00 0.00 H ATOM 237 N ASN A 623 3.489 1.282 -7.241 1.00 41.12 N ATOM 238 CA ASN A 623 4.824 0.832 -7.619 1.00 32.53 C ATOM 239 C ASN A 623 5.420 1.736 -8.693 1.00 53.02 C ATOM 240 O ASN A 623 6.630 1.956 -8.734 1.00 65.45 O ATOM 241 CB ASN A 623 4.774 -0.613 -8.122 1.00 11.51 C ATOM 242 CG ASN A 623 6.142 -1.267 -8.137 1.00 72.10 C ATOM 243 OD1 ASN A 623 7.134 -0.667 -7.724 1.00 1.11 O ATOM 244 ND2 ASN A 623 6.200 -2.505 -8.615 1.00 40.42 N ATOM 245 HD22 ASN A 623 5.335 -2.973 -8.953 1.00 0.00 H ATOM 246 HD21 ASN A 623 7.110 -3.006 -8.651 1.00 0.00 H ATOM 247 H ASN A 623 2.662 0.731 -7.547 1.00 0.00 H ATOM 248 N LYS A 624 4.561 2.259 -9.561 1.00 53.15 N ATOM 249 CA LYS A 624 5.000 3.142 -10.636 1.00 32.32 C ATOM 250 C LYS A 624 5.482 4.478 -10.080 1.00 32.34 C ATOM 251 O LYS A 624 6.340 5.135 -10.671 1.00 21.54 O ATOM 252 CB LYS A 624 3.861 3.373 -11.632 1.00 31.35 C ATOM 253 CG LYS A 624 4.324 3.461 -13.075 1.00 50.44 C ATOM 254 CD LYS A 624 3.200 3.129 -14.043 1.00 2.33 C ATOM 255 CE LYS A 624 3.029 4.217 -15.092 1.00 75.11 C ATOM 256 NZ LYS A 624 2.848 3.648 -16.456 1.00 72.23 N ATOM 257 HZ1 LYS A 624 3.682 3.080 -16.707 1.00 0.00 H ATOM 258 HZ2 LYS A 624 2.001 3.045 -16.469 1.00 0.00 H ATOM 259 HZ3 LYS A 624 2.735 4.422 -17.141 1.00 0.00 H ATOM 260 H LYS A 624 3.550 2.033 -9.472 1.00 0.00 H ATOM 261 N LEU A 625 4.926 4.874 -8.940 1.00 21.11 N ATOM 262 CA LEU A 625 5.301 6.132 -8.303 1.00 33.43 C ATOM 263 C LEU A 625 6.796 6.167 -8.005 1.00 43.01 C ATOM 264 O LEU A 625 7.447 5.134 -7.846 1.00 1.11 O ATOM 265 CB LEU A 625 4.507 6.327 -7.010 1.00 0.13 C ATOM 266 CG LEU A 625 3.005 6.052 -7.096 1.00 24.33 C ATOM 267 CD1 LEU A 625 2.309 6.488 -5.816 1.00 54.03 C ATOM 268 CD2 LEU A 625 2.402 6.757 -8.301 1.00 51.52 C ATOM 269 H LEU A 625 4.206 4.273 -8.491 1.00 0.00 H ATOM 270 N PRO A 626 7.355 7.384 -7.926 1.00 24.43 N ATOM 271 CA PRO A 626 8.780 7.583 -7.644 1.00 1.22 C ATOM 272 C PRO A 626 9.144 7.215 -6.210 1.00 24.53 C ATOM 273 O PRO A 626 8.271 7.062 -5.357 1.00 21.23 O ATOM 274 CB PRO A 626 8.981 9.082 -7.878 1.00 44.41 C ATOM 275 CG PRO A 626 7.639 9.685 -7.648 1.00 53.44 C ATOM 276 CD PRO A 626 6.640 8.658 -8.105 1.00 12.15 C ATOM 277 N GLY A 627 10.441 7.073 -5.951 1.00 10.33 N ATOM 278 CA GLY A 627 10.898 6.724 -4.618 1.00 55.02 C ATOM 279 C GLY A 627 10.274 7.594 -3.545 1.00 42.31 C ATOM 280 O GLY A 627 9.653 7.089 -2.611 1.00 21.41 O ATOM 281 H GLY A 627 11.136 7.214 -6.712 1.00 0.00 H ATOM 282 N GLU A 628 10.442 8.906 -3.678 1.00 54.40 N ATOM 283 CA GLU A 628 9.892 9.848 -2.710 1.00 21.14 C ATOM 284 C GLU A 628 8.414 9.568 -2.457 1.00 35.52 C ATOM 285 O GLU A 628 7.933 9.676 -1.328 1.00 61.53 O ATOM 286 CB GLU A 628 10.073 11.285 -3.203 1.00 31.02 C ATOM 287 CG GLU A 628 9.346 12.315 -2.355 1.00 51.43 C ATOM 288 CD GLU A 628 9.837 12.343 -0.921 1.00 21.40 C ATOM 289 OE1 GLU A 628 10.927 12.900 -0.677 1.00 44.11 O ATOM 290 OE2 GLU A 628 9.130 11.806 -0.042 1.00 41.02 O ATOM 291 H GLU A 628 10.978 9.269 -4.492 1.00 0.00 H ATOM 292 N LYS A 629 7.696 9.207 -3.516 1.00 3.43 N ATOM 293 CA LYS A 629 6.273 8.910 -3.411 1.00 54.41 C ATOM 294 C LYS A 629 6.040 7.641 -2.598 1.00 70.23 C ATOM 295 O LYS A 629 5.061 7.536 -1.858 1.00 73.24 O ATOM 296 CB LYS A 629 5.659 8.756 -4.805 1.00 1.24 C ATOM 297 CG LYS A 629 5.041 10.035 -5.342 1.00 42.31 C ATOM 298 CD LYS A 629 3.555 9.867 -5.611 1.00 62.40 C ATOM 299 CE LYS A 629 3.263 9.801 -7.102 1.00 73.12 C ATOM 300 NZ LYS A 629 3.717 11.029 -7.811 1.00 55.31 N ATOM 301 HZ1 LYS A 629 3.225 11.857 -7.418 1.00 0.00 H ATOM 302 HZ2 LYS A 629 4.743 11.142 -7.684 1.00 0.00 H ATOM 303 HZ3 LYS A 629 3.499 10.943 -8.824 1.00 0.00 H ATOM 304 H LYS A 629 8.162 9.135 -4.443 1.00 0.00 H ATOM 305 N LEU A 630 6.946 6.679 -2.739 1.00 51.50 N ATOM 306 CA LEU A 630 6.840 5.417 -2.016 1.00 61.32 C ATOM 307 C LEU A 630 6.986 5.635 -0.514 1.00 3.42 C ATOM 308 O LEU A 630 6.194 5.127 0.278 1.00 54.11 O ATOM 309 CB LEU A 630 7.906 4.435 -2.506 1.00 50.13 C ATOM 310 CG LEU A 630 7.397 3.073 -2.980 1.00 2.03 C ATOM 311 CD1 LEU A 630 8.550 2.216 -3.478 1.00 45.22 C ATOM 312 CD2 LEU A 630 6.649 2.365 -1.860 1.00 21.52 C ATOM 313 H LEU A 630 7.750 6.830 -3.381 1.00 0.00 H ATOM 314 N GLY A 631 8.005 6.398 -0.128 1.00 62.20 N ATOM 315 CA GLY A 631 8.235 6.672 1.278 1.00 4.42 C ATOM 316 C GLY A 631 6.992 7.181 1.981 1.00 62.22 C ATOM 317 O GLY A 631 6.715 6.801 3.119 1.00 40.14 O ATOM 318 H GLY A 631 8.644 6.803 -0.842 1.00 0.00 H ATOM 319 N ARG A 632 6.242 8.043 1.303 1.00 43.41 N ATOM 320 CA ARG A 632 5.023 8.607 1.871 1.00 64.05 C ATOM 321 C ARG A 632 3.938 7.542 1.993 1.00 74.12 C ATOM 322 O ARG A 632 3.268 7.438 3.020 1.00 14.34 O ATOM 323 CB ARG A 632 4.521 9.766 1.007 1.00 64.52 C ATOM 324 CG ARG A 632 4.910 11.135 1.539 1.00 12.14 C ATOM 325 CD ARG A 632 6.155 11.669 0.848 1.00 31.14 C ATOM 326 NE ARG A 632 6.561 12.968 1.379 1.00 73.25 N ATOM 327 CZ ARG A 632 7.222 13.121 2.520 1.00 13.55 C ATOM 328 NH1 ARG A 632 7.550 12.063 3.248 1.00 60.21 N ATOM 329 NH2 ARG A 632 7.556 14.336 2.937 1.00 41.34 N ATOM 330 HE ARG A 632 6.319 13.820 0.833 1.00 0.00 H ATOM 331 HH12 ARG A 632 8.068 12.187 4.141 1.00 0.00 H ATOM 332 HH11 ARG A 632 7.289 11.109 2.926 1.00 0.00 H ATOM 333 HH22 ARG A 632 8.074 14.455 3.831 1.00 0.00 H ATOM 334 HH21 ARG A 632 7.300 15.169 2.370 1.00 0.00 H ATOM 335 H ARG A 632 6.531 8.322 0.344 1.00 0.00 H ATOM 336 N VAL A 633 3.769 6.752 0.937 1.00 51.21 N ATOM 337 CA VAL A 633 2.765 5.695 0.926 1.00 62.33 C ATOM 338 C VAL A 633 3.047 4.658 2.007 1.00 65.30 C ATOM 339 O VAL A 633 2.202 4.390 2.861 1.00 25.23 O ATOM 340 CB VAL A 633 2.707 4.990 -0.443 1.00 1.51 C ATOM 341 CG1 VAL A 633 1.567 3.984 -0.478 1.00 1.02 C ATOM 342 CG2 VAL A 633 2.562 6.011 -1.561 1.00 42.52 C ATOM 343 H VAL A 633 4.368 6.892 0.098 1.00 0.00 H ATOM 344 N VAL A 634 4.242 4.077 1.964 1.00 22.45 N ATOM 345 CA VAL A 634 4.638 3.069 2.942 1.00 53.33 C ATOM 346 C VAL A 634 4.402 3.562 4.365 1.00 75.01 C ATOM 347 O VAL A 634 4.080 2.779 5.259 1.00 30.23 O ATOM 348 CB VAL A 634 6.121 2.685 2.783 1.00 73.13 C ATOM 349 CG1 VAL A 634 6.458 1.485 3.654 1.00 33.50 C ATOM 350 CG2 VAL A 634 6.444 2.402 1.323 1.00 12.23 C ATOM 351 H VAL A 634 4.911 4.348 1.215 1.00 0.00 H ATOM 352 N HIS A 635 4.563 4.866 4.568 1.00 34.35 N ATOM 353 CA HIS A 635 4.366 5.464 5.884 1.00 13.10 C ATOM 354 C HIS A 635 2.914 5.327 6.331 1.00 35.04 C ATOM 355 O HIS A 635 2.636 5.092 7.508 1.00 43.10 O ATOM 356 CB HIS A 635 4.768 6.939 5.862 1.00 54.21 C ATOM 357 CG HIS A 635 4.911 7.541 7.226 1.00 40.43 C ATOM 358 ND1 HIS A 635 5.898 7.167 8.114 1.00 55.34 N ATOM 359 CD2 HIS A 635 4.187 8.498 7.852 1.00 54.23 C ATOM 360 CE1 HIS A 635 5.773 7.867 9.227 1.00 34.34 C ATOM 361 NE2 HIS A 635 4.742 8.682 9.094 1.00 0.00 N ATOM 362 H HIS A 635 4.836 5.474 3.770 1.00 0.00 H ATOM 363 N ILE A 636 1.992 5.476 5.386 1.00 33.21 N ATOM 364 CA ILE A 636 0.569 5.368 5.684 1.00 51.14 C ATOM 365 C ILE A 636 0.243 4.027 6.331 1.00 33.34 C ATOM 366 O ILE A 636 -0.387 3.973 7.388 1.00 2.23 O ATOM 367 CB ILE A 636 -0.286 5.533 4.413 1.00 0.43 C ATOM 368 CG1 ILE A 636 0.229 6.705 3.574 1.00 21.25 C ATOM 369 CG2 ILE A 636 -1.747 5.741 4.782 1.00 74.34 C ATOM 370 CD1 ILE A 636 -0.745 7.160 2.510 1.00 65.21 C ATOM 371 H ILE A 636 2.293 5.674 4.410 1.00 0.00 H ATOM 372 N ILE A 637 0.677 2.946 5.692 1.00 75.04 N ATOM 373 CA ILE A 637 0.433 1.605 6.207 1.00 22.52 C ATOM 374 C ILE A 637 1.290 1.324 7.437 1.00 45.23 C ATOM 375 O ILE A 637 0.884 0.585 8.333 1.00 50.12 O ATOM 376 CB ILE A 637 0.719 0.531 5.140 1.00 30.05 C ATOM 377 CG1 ILE A 637 -0.152 0.765 3.904 1.00 20.44 C ATOM 378 CG2 ILE A 637 0.478 -0.859 5.710 1.00 11.00 C ATOM 379 CD1 ILE A 637 0.588 0.574 2.599 1.00 61.11 C ATOM 380 H ILE A 637 1.204 3.060 4.803 1.00 0.00 H ATOM 381 N GLN A 638 2.477 1.921 7.472 1.00 4.24 N ATOM 382 CA GLN A 638 3.392 1.736 8.593 1.00 14.32 C ATOM 383 C GLN A 638 2.810 2.327 9.873 1.00 1.42 C ATOM 384 O GLN A 638 3.057 1.824 10.969 1.00 0.10 O ATOM 385 CB GLN A 638 4.744 2.382 8.287 1.00 0.35 C ATOM 386 CG GLN A 638 5.829 1.381 7.925 1.00 75.24 C ATOM 387 CD GLN A 638 7.183 2.033 7.730 1.00 23.40 C ATOM 388 OE1 GLN A 638 8.093 1.854 8.540 1.00 1.34 O ATOM 389 NE2 GLN A 638 7.325 2.794 6.651 1.00 30.50 N ATOM 390 HE22 GLN A 638 6.529 2.917 5.993 1.00 0.00 H ATOM 391 HE21 GLN A 638 8.232 3.267 6.464 1.00 0.00 H ATOM 392 H GLN A 638 2.760 2.535 6.681 1.00 0.00 H ATOM 393 N SER A 639 2.037 3.399 9.726 1.00 32.45 N ATOM 394 CA SER A 639 1.423 4.061 10.872 1.00 44.15 C ATOM 395 C SER A 639 -0.009 3.577 11.076 1.00 23.54 C ATOM 396 O SER A 639 -0.525 3.587 12.194 1.00 54.32 O ATOM 397 CB SER A 639 1.438 5.579 10.677 1.00 35.54 C ATOM 398 OG SER A 639 2.333 6.200 11.582 1.00 5.14 O ATOM 399 HG SER A 639 2.323 7.179 11.435 1.00 0.00 H ATOM 400 H SER A 639 1.866 3.774 8.771 1.00 0.00 H ATOM 401 N ARG A 640 -0.644 3.152 9.989 1.00 13.02 N ATOM 402 CA ARG A 640 -2.017 2.665 10.048 1.00 30.51 C ATOM 403 C ARG A 640 -2.064 1.236 10.582 1.00 71.33 C ATOM 404 O ARG A 640 -3.017 0.847 11.256 1.00 23.43 O ATOM 405 CB ARG A 640 -2.662 2.724 8.662 1.00 1.21 C ATOM 406 CG ARG A 640 -3.133 4.115 8.269 1.00 34.32 C ATOM 407 CD ARG A 640 -4.580 4.348 8.676 1.00 70.03 C ATOM 408 NE ARG A 640 -4.740 5.576 9.450 1.00 42.13 N ATOM 409 CZ ARG A 640 -5.857 5.900 10.092 1.00 42.25 C ATOM 410 NH1 ARG A 640 -6.906 5.091 10.052 1.00 14.14 N ATOM 411 NH2 ARG A 640 -5.925 7.036 10.775 1.00 71.42 N ATOM 412 HE ARG A 640 -3.935 6.233 9.501 1.00 0.00 H ATOM 413 HH12 ARG A 640 -7.779 5.347 10.555 1.00 0.00 H ATOM 414 HH11 ARG A 640 -6.856 4.200 9.517 1.00 0.00 H ATOM 415 HH22 ARG A 640 -6.800 7.289 11.277 1.00 0.00 H ATOM 416 HH21 ARG A 640 -5.104 7.673 10.808 1.00 0.00 H ATOM 417 H ARG A 640 -0.150 3.167 9.074 1.00 0.00 H ATOM 418 N GLU A 641 -1.029 0.460 10.274 1.00 75.15 N ATOM 419 CA GLU A 641 -0.955 -0.926 10.721 1.00 5.23 C ATOM 420 C GLU A 641 -0.282 -1.020 12.088 1.00 71.41 C ATOM 421 O GLU A 641 0.846 -0.569 12.285 1.00 24.21 O ATOM 422 CB GLU A 641 -0.188 -1.773 9.704 1.00 62.13 C ATOM 423 CG GLU A 641 -0.018 -3.223 10.124 1.00 60.30 C ATOM 424 CD GLU A 641 -0.511 -4.197 9.071 1.00 21.35 C ATOM 425 OE1 GLU A 641 -1.740 -4.399 8.978 1.00 24.32 O ATOM 426 OE2 GLU A 641 0.333 -4.757 8.341 1.00 60.24 O ATOM 427 H GLU A 641 -0.254 0.851 9.701 1.00 0.00 H ATOM 428 N PRO A 642 -0.991 -1.621 13.055 1.00 11.44 N ATOM 429 CA PRO A 642 -0.484 -1.789 14.420 1.00 4.13 C ATOM 430 C PRO A 642 0.657 -2.798 14.494 1.00 31.44 C ATOM 431 O PRO A 642 1.655 -2.572 15.178 1.00 20.45 O ATOM 432 CB PRO A 642 -1.703 -2.302 15.191 1.00 5.43 C ATOM 433 CG PRO A 642 -2.553 -2.960 14.161 1.00 52.14 C ATOM 434 CD PRO A 642 -2.343 -2.182 12.891 1.00 4.22 C ATOM 435 N SER A 643 0.502 -3.912 13.786 1.00 62.22 N ATOM 436 CA SER A 643 1.518 -4.958 13.774 1.00 22.12 C ATOM 437 C SER A 643 2.827 -4.437 13.189 1.00 24.23 C ATOM 438 O SER A 643 3.910 -4.909 13.541 1.00 75.32 O ATOM 439 CB SER A 643 1.030 -6.164 12.968 1.00 2.53 C ATOM 440 OG SER A 643 1.966 -7.226 13.023 1.00 21.20 O ATOM 441 HG SER A 643 2.830 -6.922 12.648 1.00 0.00 H ATOM 442 H SER A 643 -0.365 -4.041 13.227 1.00 0.00 H ATOM 443 N LEU A 644 2.721 -3.461 12.295 1.00 62.15 N ATOM 444 CA LEU A 644 3.896 -2.874 11.659 1.00 21.33 C ATOM 445 C LEU A 644 4.814 -2.236 12.697 1.00 41.45 C ATOM 446 O LEU A 644 4.663 -2.460 13.898 1.00 62.34 O ATOM 447 CB LEU A 644 3.473 -1.830 10.624 1.00 33.35 C ATOM 448 CG LEU A 644 3.824 -2.146 9.170 1.00 31.01 C ATOM 449 CD1 LEU A 644 5.323 -2.347 9.014 1.00 3.35 C ATOM 450 CD2 LEU A 644 3.067 -3.377 8.694 1.00 71.21 C ATOM 451 H LEU A 644 1.777 -3.106 12.042 1.00 0.00 H ATOM 452 N LYS A 645 5.765 -1.436 12.225 1.00 21.41 N ATOM 453 CA LYS A 645 6.706 -0.761 13.111 1.00 63.23 C ATOM 454 C LYS A 645 7.660 -1.762 13.756 1.00 41.44 C ATOM 455 O LYS A 645 8.052 -1.603 14.911 1.00 63.32 O ATOM 456 CB LYS A 645 5.953 0.013 14.195 1.00 72.13 C ATOM 457 CG LYS A 645 6.752 1.158 14.791 1.00 4.24 C ATOM 458 CD LYS A 645 5.867 2.353 15.104 1.00 21.23 C ATOM 459 CE LYS A 645 5.009 2.103 16.335 1.00 54.32 C ATOM 460 NZ LYS A 645 3.937 3.127 16.480 1.00 33.21 N ATOM 461 HZ1 LYS A 645 4.369 4.069 16.568 1.00 0.00 H ATOM 462 HZ2 LYS A 645 3.321 3.104 15.642 1.00 0.00 H ATOM 463 HZ3 LYS A 645 3.375 2.921 17.330 1.00 0.00 H ATOM 464 H LYS A 645 5.840 -1.288 11.198 1.00 0.00 H ATOM 465 N ASN A 646 8.030 -2.791 13.000 1.00 3.24 N ATOM 466 CA ASN A 646 8.939 -3.817 13.499 1.00 44.52 C ATOM 467 C ASN A 646 10.345 -3.254 13.685 1.00 2.40 C ATOM 468 O ASN A 646 10.611 -2.098 13.354 1.00 21.23 O ATOM 469 CB ASN A 646 8.977 -5.005 12.536 1.00 23.33 C ATOM 470 CG ASN A 646 8.307 -6.237 13.113 1.00 72.44 C ATOM 471 OD1 ASN A 646 8.870 -6.922 13.966 1.00 24.52 O ATOM 472 ND2 ASN A 646 7.097 -6.525 12.647 1.00 51.12 N ATOM 473 HD22 ASN A 646 6.659 -5.917 11.925 1.00 0.00 H ATOM 474 HD21 ASN A 646 6.587 -7.358 13.004 1.00 0.00 H ATOM 475 H ASN A 646 7.663 -2.866 12.030 1.00 0.00 H ATOM 476 N SER A 647 11.242 -4.079 14.216 1.00 14.12 N ATOM 477 CA SER A 647 12.620 -3.663 14.450 1.00 54.04 C ATOM 478 C SER A 647 13.286 -3.234 13.146 1.00 53.41 C ATOM 479 O SER A 647 14.267 -2.492 13.153 1.00 52.44 O ATOM 480 CB SER A 647 13.416 -4.800 15.092 1.00 21.30 C ATOM 481 OG SER A 647 13.547 -5.897 14.204 1.00 55.33 O ATOM 482 HG SER A 647 14.065 -6.617 14.644 1.00 0.00 H ATOM 483 H SER A 647 10.954 -5.045 14.471 1.00 0.00 H ATOM 484 N ASN A 648 12.744 -3.707 12.028 1.00 10.22 N ATOM 485 CA ASN A 648 13.285 -3.373 10.716 1.00 63.23 C ATOM 486 C ASN A 648 12.350 -2.431 9.965 1.00 15.50 C ATOM 487 O ASN A 648 11.486 -2.855 9.197 1.00 41.33 O ATOM 488 CB ASN A 648 13.511 -4.645 9.896 1.00 64.11 C ATOM 489 CG ASN A 648 14.236 -4.371 8.592 1.00 74.31 C ATOM 490 OD1 ASN A 648 15.421 -4.674 8.452 1.00 53.23 O ATOM 491 ND2 ASN A 648 13.524 -3.796 7.630 1.00 40.52 N ATOM 492 HD22 ASN A 648 12.525 -3.558 7.794 1.00 0.00 H ATOM 493 HD21 ASN A 648 13.965 -3.584 6.712 1.00 0.00 H ATOM 494 H ASN A 648 11.914 -4.330 12.091 1.00 0.00 H ATOM 495 N PRO A 649 12.524 -1.120 10.191 1.00 51.11 N ATOM 496 CA PRO A 649 11.706 -0.090 9.545 1.00 54.43 C ATOM 497 C PRO A 649 11.995 0.029 8.052 1.00 2.23 C ATOM 498 O PRO A 649 11.303 0.749 7.331 1.00 24.44 O ATOM 499 CB PRO A 649 12.112 1.194 10.272 1.00 3.32 C ATOM 500 CG PRO A 649 13.489 0.926 10.774 1.00 61.51 C ATOM 501 CD PRO A 649 13.534 -0.543 11.094 1.00 33.01 C ATOM 502 N ASP A 650 13.021 -0.681 7.595 1.00 12.42 N ATOM 503 CA ASP A 650 13.401 -0.656 6.187 1.00 12.25 C ATOM 504 C ASP A 650 12.630 -1.709 5.398 1.00 52.02 C ATOM 505 O ASP A 650 12.943 -1.982 4.240 1.00 42.04 O ATOM 506 CB ASP A 650 14.905 -0.889 6.039 1.00 21.31 C ATOM 507 CG ASP A 650 15.686 -0.417 7.250 1.00 64.24 C ATOM 508 OD1 ASP A 650 15.730 -1.158 8.254 1.00 34.12 O ATOM 509 OD2 ASP A 650 16.255 0.693 7.192 1.00 63.20 O ATOM 510 H ASP A 650 13.566 -1.269 8.257 1.00 0.00 H ATOM 511 N GLU A 651 11.621 -2.297 6.033 1.00 22.24 N ATOM 512 CA GLU A 651 10.807 -3.322 5.390 1.00 43.20 C ATOM 513 C GLU A 651 9.354 -3.227 5.845 1.00 72.21 C ATOM 514 O GLU A 651 9.073 -2.889 6.995 1.00 24.54 O ATOM 515 CB GLU A 651 11.361 -4.714 5.701 1.00 72.02 C ATOM 516 CG GLU A 651 10.777 -5.810 4.826 1.00 61.44 C ATOM 517 CD GLU A 651 10.426 -7.059 5.611 1.00 13.12 C ATOM 518 OE1 GLU A 651 9.875 -6.923 6.724 1.00 22.51 O ATOM 519 OE2 GLU A 651 10.701 -8.171 5.114 1.00 42.40 O ATOM 520 H GLU A 651 11.407 -2.019 7.012 1.00 0.00 H ATOM 521 N ILE A 652 8.434 -3.527 4.934 1.00 42.01 N ATOM 522 CA ILE A 652 7.010 -3.476 5.241 1.00 23.31 C ATOM 523 C ILE A 652 6.259 -4.613 4.556 1.00 24.34 C ATOM 524 O ILE A 652 6.563 -4.974 3.420 1.00 53.13 O ATOM 525 CB ILE A 652 6.389 -2.134 4.812 1.00 61.02 C ATOM 526 CG1 ILE A 652 5.475 -1.595 5.914 1.00 53.34 C ATOM 527 CG2 ILE A 652 5.619 -2.299 3.510 1.00 32.12 C ATOM 528 CD1 ILE A 652 4.348 -0.729 5.394 1.00 4.21 C ATOM 529 H ILE A 652 8.737 -3.805 3.979 1.00 0.00 H ATOM 530 N GLU A 653 5.277 -5.172 5.256 1.00 20.41 N ATOM 531 CA GLU A 653 4.482 -6.268 4.714 1.00 30.23 C ATOM 532 C GLU A 653 3.023 -5.853 4.552 1.00 55.10 C ATOM 533 O GLU A 653 2.256 -5.851 5.516 1.00 60.23 O ATOM 534 CB GLU A 653 4.576 -7.495 5.624 1.00 5.21 C ATOM 535 CG GLU A 653 3.801 -8.696 5.109 1.00 13.44 C ATOM 536 CD GLU A 653 2.919 -9.320 6.173 1.00 31.13 C ATOM 537 OE1 GLU A 653 3.444 -9.655 7.256 1.00 74.40 O ATOM 538 OE2 GLU A 653 1.705 -9.474 5.924 1.00 42.14 O ATOM 539 H GLU A 653 5.071 -4.820 6.212 1.00 0.00 H ATOM 540 N ILE A 654 2.646 -5.501 3.327 1.00 24.31 N ATOM 541 CA ILE A 654 1.280 -5.085 3.038 1.00 12.32 C ATOM 542 C ILE A 654 0.449 -6.250 2.512 1.00 24.52 C ATOM 543 O ILE A 654 0.649 -6.710 1.388 1.00 74.43 O ATOM 544 CB ILE A 654 1.246 -3.939 2.009 1.00 20.41 C ATOM 545 CG1 ILE A 654 2.404 -2.970 2.254 1.00 65.32 C ATOM 546 CG2 ILE A 654 -0.086 -3.208 2.074 1.00 14.02 C ATOM 547 CD1 ILE A 654 2.460 -1.831 1.260 1.00 73.31 C ATOM 548 H ILE A 654 3.343 -5.523 2.556 1.00 0.00 H ATOM 549 N ASP A 655 -0.483 -6.723 3.332 1.00 12.40 N ATOM 550 CA ASP A 655 -1.347 -7.833 2.949 1.00 71.23 C ATOM 551 C ASP A 655 -2.815 -7.422 2.999 1.00 33.10 C ATOM 552 O ASP A 655 -3.429 -7.403 4.066 1.00 11.31 O ATOM 553 CB ASP A 655 -1.109 -9.033 3.867 1.00 42.01 C ATOM 554 CG ASP A 655 -1.728 -10.307 3.327 1.00 30.11 C ATOM 555 OD1 ASP A 655 -2.557 -10.216 2.398 1.00 12.11 O ATOM 556 OD2 ASP A 655 -1.384 -11.396 3.834 1.00 10.53 O ATOM 557 H ASP A 655 -0.599 -6.291 4.271 1.00 0.00 H ATOM 558 N PHE A 656 -3.372 -7.093 1.838 1.00 14.03 N ATOM 559 CA PHE A 656 -4.768 -6.680 1.750 1.00 11.00 C ATOM 560 C PHE A 656 -5.692 -7.766 2.293 1.00 71.34 C ATOM 561 O PHE A 656 -6.838 -7.498 2.653 1.00 5.40 O ATOM 562 CB PHE A 656 -5.136 -6.359 0.300 1.00 14.10 C ATOM 563 CG PHE A 656 -4.457 -5.130 -0.233 1.00 12.32 C ATOM 564 CD1 PHE A 656 -3.634 -4.369 0.582 1.00 51.22 C ATOM 565 CD2 PHE A 656 -4.641 -4.736 -1.548 1.00 54.52 C ATOM 566 CE1 PHE A 656 -3.009 -3.237 0.094 1.00 3.01 C ATOM 567 CE2 PHE A 656 -4.018 -3.605 -2.042 1.00 12.33 C ATOM 568 CZ PHE A 656 -3.200 -2.855 -1.220 1.00 21.15 C ATOM 569 H PHE A 656 -2.798 -7.131 0.971 1.00 0.00 H ATOM 570 N GLU A 657 -5.185 -8.994 2.347 1.00 43.14 N ATOM 571 CA GLU A 657 -5.965 -10.121 2.844 1.00 61.14 C ATOM 572 C GLU A 657 -6.371 -9.902 4.298 1.00 21.53 C ATOM 573 O GLU A 657 -7.427 -10.360 4.736 1.00 30.13 O ATOM 574 CB GLU A 657 -5.165 -11.419 2.715 1.00 34.44 C ATOM 575 CG GLU A 657 -5.978 -12.667 3.019 1.00 2.03 C ATOM 576 CD GLU A 657 -6.796 -13.134 1.831 1.00 63.40 C ATOM 577 OE1 GLU A 657 -7.952 -12.684 1.692 1.00 31.41 O ATOM 578 OE2 GLU A 657 -6.278 -13.950 1.040 1.00 72.44 O ATOM 579 H GLU A 657 -4.209 -9.154 2.027 1.00 0.00 H ATOM 580 N THR A 658 -5.524 -9.200 5.044 1.00 43.31 N ATOM 581 CA THR A 658 -5.792 -8.921 6.449 1.00 21.20 C ATOM 582 C THR A 658 -5.923 -7.423 6.697 1.00 1.14 C ATOM 583 O THR A 658 -6.573 -6.996 7.653 1.00 62.02 O ATOM 584 CB THR A 658 -4.681 -9.485 7.355 1.00 34.24 C ATOM 585 OG1 THR A 658 -4.869 -9.031 8.700 1.00 32.35 O ATOM 586 CG2 THR A 658 -3.308 -9.059 6.858 1.00 14.00 C ATOM 587 HG1 THR A 658 -4.836 -8.042 8.721 1.00 0.00 H ATOM 588 H THR A 658 -4.648 -8.841 4.614 1.00 0.00 H ATOM 589 N LEU A 659 -5.303 -6.628 5.832 1.00 22.22 N ATOM 590 CA LEU A 659 -5.351 -5.176 5.957 1.00 1.43 C ATOM 591 C LEU A 659 -6.793 -4.680 5.999 1.00 22.01 C ATOM 592 O LEU A 659 -7.707 -5.354 5.524 1.00 62.42 O ATOM 593 CB LEU A 659 -4.607 -4.519 4.793 1.00 54.21 C ATOM 594 CG LEU A 659 -3.401 -3.658 5.167 1.00 4.44 C ATOM 595 CD1 LEU A 659 -2.107 -4.427 4.950 1.00 73.44 C ATOM 596 CD2 LEU A 659 -3.397 -2.366 4.363 1.00 62.13 C ATOM 597 H LEU A 659 -4.770 -7.052 5.046 1.00 0.00 H ATOM 598 N LYS A 660 -6.990 -3.496 6.569 1.00 22.11 N ATOM 599 CA LYS A 660 -8.320 -2.907 6.670 1.00 4.14 C ATOM 600 C LYS A 660 -8.642 -2.075 5.433 1.00 3.43 C ATOM 601 O LYS A 660 -7.760 -1.704 4.658 1.00 2.02 O ATOM 602 CB LYS A 660 -8.420 -2.036 7.925 1.00 43.45 C ATOM 603 CG LYS A 660 -9.148 -2.708 9.076 1.00 51.35 C ATOM 604 CD LYS A 660 -9.740 -1.687 10.033 1.00 55.15 C ATOM 605 CE LYS A 660 -10.676 -2.342 11.037 1.00 11.10 C ATOM 606 NZ LYS A 660 -11.601 -1.355 11.659 1.00 54.31 N ATOM 607 HZ1 LYS A 660 -11.047 -0.628 12.155 1.00 0.00 H ATOM 608 HZ2 LYS A 660 -12.178 -0.908 10.918 1.00 0.00 H ATOM 609 HZ3 LYS A 660 -12.221 -1.842 12.337 1.00 0.00 H ATOM 610 H LYS A 660 -6.175 -2.976 6.953 1.00 0.00 H ATOM 611 N PRO A 661 -9.934 -1.772 5.243 1.00 53.41 N ATOM 612 CA PRO A 661 -10.402 -0.978 4.102 1.00 3.15 C ATOM 613 C PRO A 661 -9.972 0.482 4.197 1.00 12.15 C ATOM 614 O PRO A 661 -9.770 1.147 3.181 1.00 30.14 O ATOM 615 CB PRO A 661 -11.925 -1.094 4.190 1.00 15.13 C ATOM 616 CG PRO A 661 -12.202 -1.368 5.628 1.00 13.32 C ATOM 617 CD PRO A 661 -11.039 -2.180 6.126 1.00 32.15 C ATOM 618 N SER A 662 -9.834 0.975 5.424 1.00 13.02 N ATOM 619 CA SER A 662 -9.432 2.358 5.652 1.00 42.05 C ATOM 620 C SER A 662 -8.045 2.622 5.073 1.00 1.22 C ATOM 621 O SER A 662 -7.849 3.563 4.303 1.00 4.01 O ATOM 622 CB SER A 662 -9.442 2.675 7.148 1.00 25.22 C ATOM 623 OG SER A 662 -8.481 3.667 7.466 1.00 63.22 O ATOM 624 HG SER A 662 -8.509 3.852 8.438 1.00 0.00 H ATOM 625 H SER A 662 -10.017 0.359 6.242 1.00 0.00 H ATOM 626 N THR A 663 -7.084 1.784 5.450 1.00 1.53 N ATOM 627 CA THR A 663 -5.715 1.927 4.971 1.00 23.45 C ATOM 628 C THR A 663 -5.636 1.721 3.463 1.00 3.30 C ATOM 629 O THR A 663 -4.993 2.496 2.753 1.00 11.44 O ATOM 630 CB THR A 663 -4.770 0.926 5.664 1.00 15.25 C ATOM 631 OG1 THR A 663 -4.860 1.073 7.086 1.00 24.41 O ATOM 632 CG2 THR A 663 -3.332 1.140 5.217 1.00 55.13 C ATOM 633 HG1 THR A 663 -4.250 0.427 7.523 1.00 0.00 H ATOM 634 H THR A 663 -7.315 1.008 6.102 1.00 0.00 H ATOM 635 N LEU A 664 -6.293 0.674 2.978 1.00 20.32 N ATOM 636 CA LEU A 664 -6.298 0.367 1.552 1.00 22.40 C ATOM 637 C LEU A 664 -6.669 1.597 0.731 1.00 13.53 C ATOM 638 O LEU A 664 -5.910 2.030 -0.136 1.00 21.11 O ATOM 639 CB LEU A 664 -7.278 -0.771 1.258 1.00 5.15 C ATOM 640 CG LEU A 664 -6.656 -2.147 1.019 1.00 22.24 C ATOM 641 CD1 LEU A 664 -5.670 -2.487 2.126 1.00 22.12 C ATOM 642 CD2 LEU A 664 -7.739 -3.212 0.922 1.00 43.12 C ATOM 643 H LEU A 664 -6.817 0.057 3.631 1.00 0.00 H ATOM 644 N ARG A 665 -7.841 2.158 1.012 1.00 1.35 N ATOM 645 CA ARG A 665 -8.313 3.340 0.301 1.00 4.20 C ATOM 646 C ARG A 665 -7.401 4.535 0.567 1.00 62.55 C ATOM 647 O ARG A 665 -7.187 5.371 -0.310 1.00 74.03 O ATOM 648 CB ARG A 665 -9.745 3.676 0.720 1.00 72.33 C ATOM 649 CG ARG A 665 -10.509 4.485 -0.316 1.00 62.41 C ATOM 650 CD ARG A 665 -12.007 4.446 -0.059 1.00 11.30 C ATOM 651 NE ARG A 665 -12.777 4.750 -1.262 1.00 41.23 N ATOM 652 CZ ARG A 665 -14.050 5.130 -1.244 1.00 62.41 C ATOM 653 NH1 ARG A 665 -14.692 5.251 -0.091 1.00 12.53 N ATOM 654 NH2 ARG A 665 -14.682 5.388 -2.381 1.00 55.54 N ATOM 655 HE ARG A 665 -12.303 4.664 -2.184 1.00 0.00 H ATOM 656 HH12 ARG A 665 -15.688 5.549 -0.079 1.00 0.00 H ATOM 657 HH11 ARG A 665 -14.199 5.048 0.802 1.00 0.00 H ATOM 658 HH22 ARG A 665 -15.678 5.685 -2.366 1.00 0.00 H ATOM 659 HH21 ARG A 665 -14.181 5.293 -3.287 1.00 0.00 H ATOM 660 H ARG A 665 -8.436 1.743 1.758 1.00 0.00 H ATOM 661 N GLU A 666 -6.867 4.606 1.782 1.00 42.32 N ATOM 662 CA GLU A 666 -5.979 5.699 2.162 1.00 14.12 C ATOM 663 C GLU A 666 -4.871 5.884 1.130 1.00 24.12 C ATOM 664 O GLU A 666 -4.556 7.007 0.734 1.00 54.11 O ATOM 665 CB GLU A 666 -5.370 5.434 3.540 1.00 4.23 C ATOM 666 CG GLU A 666 -5.765 6.461 4.588 1.00 32.35 C ATOM 667 CD GLU A 666 -5.317 7.864 4.229 1.00 54.11 C ATOM 668 OE1 GLU A 666 -4.114 8.051 3.953 1.00 11.10 O ATOM 669 OE2 GLU A 666 -6.171 8.775 4.223 1.00 14.43 O ATOM 670 H GLU A 666 -7.087 3.865 2.478 1.00 0.00 H ATOM 671 N LEU A 667 -4.281 4.774 0.699 1.00 2.34 N ATOM 672 CA LEU A 667 -3.206 4.812 -0.286 1.00 51.33 C ATOM 673 C LEU A 667 -3.739 5.213 -1.658 1.00 52.30 C ATOM 674 O LEU A 667 -3.065 5.909 -2.417 1.00 30.30 O ATOM 675 CB LEU A 667 -2.518 3.449 -0.373 1.00 31.33 C ATOM 676 CG LEU A 667 -2.213 2.765 0.961 1.00 55.03 C ATOM 677 CD1 LEU A 667 -1.918 1.288 0.748 1.00 10.52 C ATOM 678 CD2 LEU A 667 -1.046 3.450 1.657 1.00 72.33 C ATOM 679 H LEU A 667 -4.594 3.855 1.073 1.00 0.00 H ATOM 680 N GLU A 668 -4.954 4.771 -1.967 1.00 53.54 N ATOM 681 CA GLU A 668 -5.578 5.086 -3.247 1.00 42.24 C ATOM 682 C GLU A 668 -5.820 6.587 -3.380 1.00 75.10 C ATOM 683 O GLU A 668 -5.753 7.143 -4.476 1.00 74.35 O ATOM 684 CB GLU A 668 -6.900 4.330 -3.396 1.00 25.32 C ATOM 685 CG GLU A 668 -7.488 4.402 -4.795 1.00 33.44 C ATOM 686 CD GLU A 668 -8.228 5.700 -5.050 1.00 51.32 C ATOM 687 OE1 GLU A 668 -8.542 6.407 -4.069 1.00 24.30 O ATOM 688 OE2 GLU A 668 -8.494 6.010 -6.230 1.00 42.22 O ATOM 689 H GLU A 668 -5.472 4.187 -1.280 1.00 0.00 H ATOM 690 N ARG A 669 -6.103 7.236 -2.255 1.00 52.35 N ATOM 691 CA ARG A 669 -6.358 8.672 -2.245 1.00 61.35 C ATOM 692 C ARG A 669 -5.065 9.455 -2.452 1.00 25.31 C ATOM 693 O ARG A 669 -5.071 10.543 -3.027 1.00 11.52 O ATOM 694 CB ARG A 669 -7.012 9.086 -0.926 1.00 73.02 C ATOM 695 CG ARG A 669 -8.462 9.518 -1.075 1.00 1.11 C ATOM 696 CD ARG A 669 -9.279 9.161 0.157 1.00 2.11 C ATOM 697 NE ARG A 669 -8.852 9.914 1.334 1.00 71.33 N ATOM 698 CZ ARG A 669 -9.185 11.180 1.557 1.00 54.13 C ATOM 699 NH1 ARG A 669 -9.946 11.832 0.688 1.00 70.30 N ATOM 700 NH2 ARG A 669 -8.758 11.797 2.651 1.00 11.00 N ATOM 701 HE ARG A 669 -8.254 9.432 2.036 1.00 0.00 H ATOM 702 HH12 ARG A 669 -10.205 12.823 0.865 1.00 0.00 H ATOM 703 HH11 ARG A 669 -10.283 11.352 -0.171 1.00 0.00 H ATOM 704 HH22 ARG A 669 -9.020 12.789 2.824 1.00 0.00 H ATOM 705 HH21 ARG A 669 -8.162 11.289 3.335 1.00 0.00 H ATOM 706 H ARG A 669 -6.144 6.707 -1.360 1.00 0.00 H ATOM 707 N TYR A 670 -3.958 8.893 -1.979 1.00 5.42 N ATOM 708 CA TYR A 670 -2.657 9.540 -2.109 1.00 11.04 C ATOM 709 C TYR A 670 -2.036 9.246 -3.471 1.00 22.54 C ATOM 710 O TYR A 670 -1.374 10.099 -4.062 1.00 21.32 O ATOM 711 CB TYR A 670 -1.718 9.072 -0.995 1.00 51.44 C ATOM 712 CG TYR A 670 -1.765 9.942 0.241 1.00 64.50 C ATOM 713 CD1 TYR A 670 -2.937 10.078 0.975 1.00 61.55 C ATOM 714 CD2 TYR A 670 -0.637 10.627 0.675 1.00 11.40 C ATOM 715 CE1 TYR A 670 -2.985 10.871 2.104 1.00 5.14 C ATOM 716 CE2 TYR A 670 -0.675 11.422 1.804 1.00 31.25 C ATOM 717 CZ TYR A 670 -1.851 11.541 2.516 1.00 61.34 C ATOM 718 OH TYR A 670 -1.893 12.332 3.640 1.00 12.34 O ATOM 719 HH TYR A 670 -2.804 12.306 4.027 1.00 0.00 H ATOM 720 H TYR A 670 -4.020 7.970 -1.505 1.00 0.00 H ATOM 721 N VAL A 671 -2.255 8.030 -3.963 1.00 42.53 N ATOM 722 CA VAL A 671 -1.719 7.622 -5.256 1.00 61.22 C ATOM 723 C VAL A 671 -2.504 8.253 -6.401 1.00 22.23 C ATOM 724 O VAL A 671 -1.951 8.542 -7.463 1.00 34.12 O ATOM 725 CB VAL A 671 -1.743 6.090 -5.415 1.00 20.01 C ATOM 726 CG1 VAL A 671 -3.149 5.609 -5.738 1.00 71.54 C ATOM 727 CG2 VAL A 671 -0.760 5.651 -6.489 1.00 62.43 C ATOM 728 H VAL A 671 -2.822 7.354 -3.412 1.00 0.00 H ATOM 729 N THR A 672 -3.797 8.465 -6.178 1.00 12.11 N ATOM 730 CA THR A 672 -4.659 9.061 -7.190 1.00 54.43 C ATOM 731 C THR A 672 -4.489 10.576 -7.235 1.00 34.44 C ATOM 732 O THR A 672 -4.601 11.192 -8.295 1.00 20.55 O ATOM 733 CB THR A 672 -6.141 8.730 -6.932 1.00 74.11 C ATOM 734 OG1 THR A 672 -6.344 7.314 -6.992 1.00 73.34 O ATOM 735 CG2 THR A 672 -7.036 9.419 -7.952 1.00 4.35 C ATOM 736 HG1 THR A 672 -7.299 7.111 -6.825 1.00 0.00 H ATOM 737 H THR A 672 -4.203 8.199 -5.258 1.00 0.00 H ATOM 738 N SER A 673 -4.218 11.170 -6.077 1.00 52.22 N ATOM 739 CA SER A 673 -4.036 12.614 -5.984 1.00 23.12 C ATOM 740 C SER A 673 -2.744 13.044 -6.672 1.00 23.20 C ATOM 741 O SER A 673 -2.663 14.133 -7.241 1.00 55.11 O ATOM 742 CB SER A 673 -4.017 13.053 -4.518 1.00 41.14 C ATOM 743 OG SER A 673 -3.985 14.466 -4.410 1.00 24.33 O ATOM 744 HG SER A 673 -3.171 14.812 -4.856 1.00 0.00 H ATOM 745 H SER A 673 -4.134 10.591 -5.217 1.00 0.00 H ATOM 746 N CYS A 674 -1.736 12.181 -6.615 1.00 65.13 N ATOM 747 CA CYS A 674 -0.446 12.470 -7.232 1.00 42.31 C ATOM 748 C CYS A 674 -0.423 12.011 -8.686 1.00 71.32 C ATOM 749 O CYS A 674 -0.059 12.772 -9.584 1.00 23.34 O ATOM 750 CB CYS A 674 0.680 11.790 -6.452 1.00 2.21 C ATOM 751 SG CYS A 674 0.754 12.255 -4.706 1.00 72.21 S ATOM 752 H CYS A 674 -1.870 11.277 -6.118 1.00 0.00 H ATOM 753 N LEU A 675 -0.813 10.761 -8.912 1.00 51.12 N ATOM 754 CA LEU A 675 -0.836 10.198 -10.258 1.00 13.41 C ATOM 755 C LEU A 675 -1.895 10.883 -11.116 1.00 50.13 C ATOM 756 O LEU A 675 -1.764 10.959 -12.338 1.00 42.00 O ATOM 757 CB LEU A 675 -1.106 8.694 -10.198 1.00 75.12 C ATOM 758 CG LEU A 675 -0.590 7.872 -11.380 1.00 33.12 C ATOM 759 CD1 LEU A 675 0.926 7.956 -11.467 1.00 33.55 C ATOM 760 CD2 LEU A 675 -1.040 6.423 -11.259 1.00 14.32 C ATOM 761 H LEU A 675 -1.109 10.169 -8.110 1.00 0.00 H ATOM 762 N ARG A 676 -2.943 11.382 -10.468 1.00 62.24 N ATOM 763 CA ARG A 676 -4.024 12.061 -11.172 1.00 44.33 C ATOM 764 C ARG A 676 -4.708 11.118 -12.157 1.00 53.44 C ATOM 765 O ARG A 676 -4.248 9.999 -12.385 1.00 12.23 O ATOM 766 CB ARG A 676 -3.487 13.288 -11.913 1.00 21.42 C ATOM 767 CG ARG A 676 -4.219 14.575 -11.570 1.00 23.13 C ATOM 768 CD ARG A 676 -3.806 15.713 -12.490 1.00 60.34 C ATOM 769 NE ARG A 676 -4.960 16.430 -13.025 1.00 71.04 N ATOM 770 CZ ARG A 676 -5.642 17.340 -12.339 1.00 55.03 C ATOM 771 NH1 ARG A 676 -5.288 17.642 -11.098 1.00 0.50 N ATOM 772 NH2 ARG A 676 -6.682 17.950 -12.895 1.00 4.10 N ATOM 773 HE ARG A 676 -5.264 16.216 -13.996 1.00 0.00 H ATOM 774 HH12 ARG A 676 -5.824 18.355 -10.563 1.00 0.00 H ATOM 775 HH11 ARG A 676 -4.474 17.166 -10.659 1.00 0.00 H ATOM 776 HH22 ARG A 676 -7.216 18.662 -12.357 1.00 0.00 H ATOM 777 HH21 ARG A 676 -6.963 17.715 -13.868 1.00 0.00 H ATOM 778 H ARG A 676 -2.993 11.286 -9.434 1.00 0.00 H ATOM 779 N LYS A 677 -5.811 11.578 -12.739 1.00 62.14 N ATOM 780 CA LYS A 677 -6.560 10.777 -13.701 1.00 2.33 C ATOM 781 C LYS A 677 -7.604 11.626 -14.420 1.00 4.04 C ATOM 782 O LYS A 677 -7.473 11.913 -15.610 1.00 34.32 O ATOM 783 CB LYS A 677 -7.240 9.602 -12.996 1.00 72.41 C ATOM 784 CG LYS A 677 -7.902 8.622 -13.949 1.00 72.33 C ATOM 785 CD LYS A 677 -6.874 7.794 -14.701 1.00 64.31 C ATOM 786 CE LYS A 677 -7.491 6.531 -15.281 1.00 60.43 C ATOM 787 NZ LYS A 677 -7.306 5.359 -14.381 1.00 63.33 N ATOM 788 HZ1 LYS A 677 -6.290 5.190 -14.238 1.00 0.00 H ATOM 789 HZ2 LYS A 677 -7.758 5.552 -13.465 1.00 0.00 H ATOM 790 HZ3 LYS A 677 -7.741 4.519 -14.814 1.00 0.00 H ATOM 791 H LYS A 677 -6.148 12.533 -12.503 1.00 0.00 H ATOM 792 N LYS A 678 -8.639 12.027 -13.689 1.00 63.31 N ATOM 793 CA LYS A 678 -9.704 12.845 -14.255 1.00 52.34 C ATOM 794 C LYS A 678 -10.431 12.098 -15.369 1.00 10.00 C ATOM 795 O LYS A 678 -11.464 12.574 -15.838 1.00 20.41 O ATOM 796 CB LYS A 678 -9.134 14.159 -14.796 1.00 20.42 C ATOM 797 CG LYS A 678 -10.075 15.341 -14.638 1.00 62.43 C ATOM 798 CD LYS A 678 -10.175 16.149 -15.921 1.00 64.43 C ATOM 799 CE LYS A 678 -11.330 15.675 -16.790 1.00 21.11 C ATOM 800 NZ LYS A 678 -11.934 16.792 -17.568 1.00 4.25 N ATOM 801 HZ1 LYS A 678 -12.294 17.515 -16.912 1.00 0.00 H ATOM 802 HZ2 LYS A 678 -11.211 17.213 -18.187 1.00 0.00 H ATOM 803 HZ3 LYS A 678 -12.717 16.426 -18.147 1.00 0.00 H ATOM 804 H LYS A 678 -8.690 11.750 -12.688 1.00 0.00 H TER 805 LYS A 678 HETATM 806 N THR A 1 16.985 3.823 -4.012 1.00 0.24 N HETATM 807 CA THR A 1 15.636 4.205 -3.615 1.00 0.09 C HETATM 808 C THR A 1 14.867 3.011 -3.061 1.00 0.23 C HETATM 809 O THR A 1 15.413 1.915 -2.933 1.00 -0.39 O HETATM 810 N THR A 1 13.599 3.230 -2.735 1.00 -0.26 N HETATM 811 CA THR A 1 12.755 2.170 -2.194 1.00 0.14 C HETATM 812 C THR A 1 12.414 1.144 -3.269 1.00 0.21 C HETATM 813 O THR A 1 12.424 1.454 -4.461 1.00 -0.39 O HETATM 814 N THR A 1 12.114 -0.078 -2.841 1.00 -0.26 N HETATM 815 CA THR A 1 11.771 -1.149 -3.768 1.00 0.13 C HETATM 816 C THR A 1 10.430 -1.778 -3.401 1.00 0.20 C HETATM 817 O THR A 1 9.894 -1.534 -2.320 1.00 -0.39 O HETATM 818 N THR A 1 9.894 -2.589 -4.308 1.00 -0.26 N HETATM 819 CA THR A 1 8.617 -3.253 -4.080 1.00 0.13 C HETATM 820 C THR A 1 8.540 -4.572 -4.840 1.00 0.20 C HETATM 821 O THR A 1 9.077 -4.697 -5.940 1.00 -0.39 O HETATM 822 N THR A 1 7.868 -5.553 -4.246 1.00 -0.26 N HETATM 823 CA THR A 1 7.721 -6.864 -4.868 1.00 0.13 C HETATM 824 C THR A 1 6.505 -7.597 -4.311 1.00 0.20 C HETATM 825 O THR A 1 6.437 -7.890 -3.118 1.00 -0.39 O HETATM 826 N THR A 1 5.546 -7.889 -5.184 1.00 -0.26 N HETATM 827 CA THR A 1 4.331 -8.587 -4.779 1.00 0.13 C HETATM 828 C THR A 1 4.631 -10.041 -4.427 1.00 0.20 C HETATM 829 O THR A 1 5.745 -10.523 -4.633 1.00 -0.39 O HETATM 830 N THR A 1 3.629 -10.735 -3.896 1.00 -0.26 N HETATM 831 CA THR A 1 3.787 -12.133 -3.512 1.00 0.15 C HETATM 832 C THR A 1 2.659 -12.984 -4.087 1.00 0.21 C HETATM 833 O THR A 1 1.852 -12.507 -4.883 1.00 -0.39 O HETATM 834 N THR A 1 2.612 -14.248 -3.676 1.00 -0.26 N HETATM 835 CA THR A 1 1.585 -15.167 -4.151 1.00 0.13 C HETATM 836 C THR A 1 0.193 -14.668 -3.776 1.00 0.20 C HETATM 837 O THR A 1 -0.786 -14.959 -4.461 1.00 -0.39 O HETATM 838 N THR A 1 0.114 -13.915 -2.683 1.00 -0.26 N HETATM 839 CA THR A 1 -1.159 -13.376 -2.217 1.00 0.15 C HETATM 840 C THR A 1 -1.931 -12.735 -3.365 1.00 0.21 C HETATM 841 O THR A 1 -1.387 -12.456 -4.434 1.00 -0.39 O HETATM 842 N THR A 1 -3.232 -12.493 -3.142 1.00 -0.25 N HETATM 843 CA THR A 1 -4.107 -11.880 -4.145 1.00 0.13 C HETATM 844 C THR A 1 -3.775 -10.412 -4.385 1.00 0.20 C HETATM 845 O THR A 1 -4.159 -9.836 -5.404 1.00 -0.39 O HETATM 846 N THR A 1 -3.060 -9.810 -3.441 1.00 -0.26 N HETATM 847 CA THR A 1 -2.675 -8.407 -3.550 1.00 0.13 C HETATM 848 C THR A 1 -1.794 -7.991 -2.377 1.00 0.20 C HETATM 849 O THR A 1 -2.115 -7.055 -1.645 1.00 -0.39 O HETATM 850 N THR A 1 -0.678 -8.692 -2.204 1.00 -0.26 N HETATM 851 CA THR A 1 0.253 -8.395 -1.122 1.00 0.13 C HETATM 852 C THR A 1 1.483 -7.662 -1.649 1.00 0.20 C HETATM 853 O THR A 1 2.383 -8.274 -2.225 1.00 -0.39 O HETATM 854 N THR A 1 1.514 -6.349 -1.447 1.00 -0.26 N HETATM 855 CA THR A 1 2.634 -5.533 -1.900 1.00 0.13 C HETATM 856 C THR A 1 3.685 -5.386 -0.804 1.00 0.20 C HETATM 857 O THR A 1 3.431 -4.775 0.234 1.00 -0.39 O HETATM 858 N THR A 1 4.865 -5.947 -1.045 1.00 -0.26 N HETATM 859 CA THR A 1 5.955 -5.877 -0.079 1.00 0.13 C HETATM 860 C THR A 1 6.877 -4.700 -0.383 1.00 0.20 C HETATM 861 O THR A 1 7.654 -4.738 -1.338 1.00 -0.39 O HETATM 862 N THR A 1 6.785 -3.657 0.433 1.00 -0.26 N HETATM 863 CA THR A 1 7.611 -2.468 0.251 1.00 0.13 C HETATM 864 C THR A 1 8.801 -2.480 1.206 1.00 0.20 C HETATM 865 O THR A 1 8.660 -2.796 2.388 1.00 -0.39 O HETATM 866 N THR A 1 9.974 -2.132 0.686 1.00 -0.26 N HETATM 867 CA THR A 1 11.188 -2.101 1.492 1.00 0.16 C HETATM 868 C THR A 1 12.166 -1.053 0.973 1.00 0.21 C HETATM 869 O THR A 1 12.249 -0.810 -0.231 1.00 -0.39 O HETATM 870 N THR A 1 12.905 -0.435 1.888 1.00 -0.27 N HETATM 871 CA THR A 1 13.878 0.587 1.522 1.00 0.09 C HETATM 872 C THR A 1 14.803 0.087 0.417 1.00 0.06 C HETATM 873 O THR A 1 16.022 0.239 0.498 1.00 -0.57 O HETATM 874 OXT THR A 1 14.349 -0.478 -0.578 1.00 -0.57 O HETATM 875 CB THR A 1 14.701 0.998 2.744 1.00 -0.01 C HETATM 876 CG THR A 1 13.959 1.921 3.697 1.00 -0.02 C HETATM 877 CD THR A 1 14.829 2.317 4.879 1.00 0.06 C HETATM 878 NE THR A 1 16.244 2.368 4.525 1.00 -0.27 N HETATM 879 CZ THR A 1 16.787 3.344 3.806 1.00 0.29 C HETATM 880 NH1 THR A 1 16.037 4.345 3.367 1.00 -0.28 N HETATM 881 H164 THR A 1 16.461 5.100 2.810 1.00 0.26 H HETATM 882 H165 THR A 1 15.030 4.367 3.583 1.00 0.26 H HETATM 883 NH2 THR A 1 18.084 3.320 3.524 1.00 -0.28 N HETATM 884 H166 THR A 1 18.671 2.544 3.863 1.00 0.26 H HETATM 885 H167 THR A 1 18.504 4.077 2.966 1.00 0.26 H HETATM 886 H163 THR A 1 16.855 1.605 4.851 1.00 0.26 H HETATM 887 H161 THR A 1 14.691 1.580 5.684 1.00 0.07 H HETATM 888 H162 THR A 1 14.516 3.310 5.233 1.00 0.07 H HETATM 889 H159 THR A 1 13.063 1.404 4.070 1.00 0.03 H HETATM 890 H160 THR A 1 13.659 2.829 3.154 1.00 0.03 H HETATM 891 H157 THR A 1 15.607 1.515 2.395 1.00 0.03 H HETATM 892 H158 THR A 1 14.986 0.088 3.293 1.00 0.03 H HETATM 893 H156 THR A 1 13.335 1.468 1.151 1.00 0.07 H HETATM 894 H155 THR A 1 12.791 -0.677 2.852 1.00 0.19 H HETATM 895 CB THR A 1 11.886 -3.474 1.509 1.00 0.09 C HETATM 896 OG1 THR A 1 12.459 -3.748 0.226 1.00 -0.39 O HETATM 897 H151 THR A 1 13.096 -3.076 0.015 1.00 0.21 H HETATM 898 CG2 THR A 1 10.903 -4.576 1.877 1.00 -0.03 C HETATM 899 H152 THR A 1 11.424 -5.545 1.883 1.00 0.03 H HETATM 900 H153 THR A 1 10.088 -4.602 1.139 1.00 0.03 H HETATM 901 H154 THR A 1 10.487 -4.378 2.876 1.00 0.03 H HETATM 902 H150 THR A 1 12.689 -3.451 2.260 1.00 0.06 H HETATM 903 H149 THR A 1 10.908 -1.839 2.523 1.00 0.08 H HETATM 904 H148 THR A 1 10.025 -1.885 -0.282 1.00 0.19 H HETATM 905 CB THR A 1 6.777 -1.205 0.473 1.00 -0.01 C HETATM 906 CG THR A 1 5.910 -0.758 -0.704 1.00 -0.04 C HETATM 907 CD1 THR A 1 5.361 -1.963 -1.451 1.00 -0.06 C HETATM 908 H142 THR A 1 4.741 -1.621 -2.293 1.00 0.02 H HETATM 909 H143 THR A 1 4.749 -2.570 -0.768 1.00 0.02 H HETATM 910 H144 THR A 1 6.196 -2.569 -1.833 1.00 0.02 H HETATM 911 CD2 THR A 1 4.777 0.137 -0.223 1.00 -0.06 C HETATM 912 H145 THR A 1 5.195 1.001 0.314 1.00 0.02 H HETATM 913 H146 THR A 1 4.122 -0.432 0.453 1.00 0.02 H HETATM 914 H147 THR A 1 4.195 0.489 -1.088 1.00 0.02 H HETATM 915 H141 THR A 1 6.538 -0.179 -1.397 1.00 0.03 H HETATM 916 H139 THR A 1 7.468 -0.383 0.713 1.00 0.03 H HETATM 917 H140 THR A 1 6.112 -1.387 1.330 1.00 0.03 H HETATM 918 H138 THR A 1 7.991 -2.462 -0.781 1.00 0.08 H HETATM 919 H137 THR A 1 6.134 -3.687 1.191 1.00 0.19 H HETATM 920 CB THR A 1 6.755 -7.181 -0.085 1.00 -0.01 C HETATM 921 CG THR A 1 7.830 -7.241 0.987 1.00 -0.02 C HETATM 922 CD THR A 1 7.609 -8.412 1.932 1.00 0.06 C HETATM 923 NE THR A 1 8.656 -9.423 1.805 1.00 -0.27 N HETATM 924 CZ THR A 1 8.664 -10.357 0.861 1.00 0.29 C HETATM 925 NH1 THR A 1 7.688 -10.409 -0.034 1.00 -0.28 N HETATM 926 H133 THR A 1 7.697 -11.135 -0.765 1.00 0.26 H HETATM 927 H134 THR A 1 6.920 -9.724 0.001 1.00 0.26 H HETATM 928 NH2 THR A 1 9.651 -11.242 0.811 1.00 -0.28 N HETATM 929 H135 THR A 1 10.412 -11.205 1.505 1.00 0.26 H HETATM 930 H136 THR A 1 9.657 -11.966 0.079 1.00 0.26 H HETATM 931 H132 THR A 1 9.430 -9.411 2.485 1.00 0.26 H HETATM 932 H130 THR A 1 6.638 -8.875 1.702 1.00 0.07 H HETATM 933 H131 THR A 1 7.601 -8.037 2.966 1.00 0.07 H HETATM 934 H128 THR A 1 7.810 -6.306 1.566 1.00 0.03 H HETATM 935 H129 THR A 1 8.812 -7.352 0.503 1.00 0.03 H HETATM 936 H126 THR A 1 7.238 -7.288 -1.068 1.00 0.03 H HETATM 937 H127 THR A 1 6.058 -8.017 0.074 1.00 0.03 H HETATM 938 H125 THR A 1 5.524 -5.734 0.923 1.00 0.08 H HETATM 939 H124 THR A 1 5.009 -6.429 -1.909 1.00 0.19 H HETATM 940 CB THR A 1 2.169 -4.133 -2.342 1.00 -0.00 C HETATM 941 CG1 THR A 1 0.829 -4.225 -3.075 1.00 -0.05 C HETATM 942 CD1 THR A 1 -0.366 -3.976 -2.183 1.00 -0.06 C HETATM 943 H121 THR A 1 -1.289 -4.058 -2.775 1.00 0.02 H HETATM 944 H122 THR A 1 -0.297 -2.967 -1.750 1.00 0.02 H HETATM 945 H123 THR A 1 -0.382 -4.722 -1.374 1.00 0.02 H HETATM 946 H116 THR A 1 0.737 -5.232 -3.507 1.00 0.03 H HETATM 947 H117 THR A 1 0.822 -3.478 -3.882 1.00 0.03 H HETATM 948 CG2 THR A 1 3.220 -3.481 -3.227 1.00 -0.06 C HETATM 949 H118 THR A 1 4.174 -3.425 -2.682 1.00 0.02 H HETATM 950 H119 THR A 1 2.892 -2.467 -3.499 1.00 0.02 H HETATM 951 H120 THR A 1 3.354 -4.080 -4.140 1.00 0.02 H HETATM 952 H115 THR A 1 2.034 -3.510 -1.445 1.00 0.03 H HETATM 953 H114 THR A 1 3.096 -6.036 -2.763 1.00 0.08 H HETATM 954 H113 THR A 1 0.751 -5.910 -0.973 1.00 0.19 H HETATM 955 CB THR A 1 0.679 -9.686 -0.419 1.00 -0.01 C HETATM 956 CG THR A 1 1.722 -9.473 0.664 1.00 -0.04 C HETATM 957 CD THR A 1 2.260 -10.794 1.188 1.00 -0.01 C HETATM 958 CE THR A 1 1.361 -11.372 2.271 1.00 -0.04 C HETATM 959 NZ THR A 1 2.129 -12.186 3.253 1.00 0.22 N HETATM 960 H110 THR A 1 1.501 -12.550 3.952 1.00 0.20 H HETATM 961 H111 THR A 1 2.826 -11.608 3.696 1.00 0.20 H HETATM 962 H112 THR A 1 2.580 -12.951 2.776 1.00 0.20 H HETATM 963 H108 THR A 1 0.600 -12.010 1.798 1.00 0.08 H HETATM 964 H109 THR A 1 0.868 -10.545 2.803 1.00 0.08 H HETATM 965 H106 THR A 1 3.264 -10.630 1.607 1.00 0.03 H HETATM 966 H107 THR A 1 2.322 -11.510 0.355 1.00 0.03 H HETATM 967 H104 THR A 1 1.264 -8.918 1.496 1.00 0.03 H HETATM 968 H105 THR A 1 2.555 -8.888 0.247 1.00 0.03 H HETATM 969 H102 THR A 1 1.095 -10.371 -1.172 1.00 0.03 H HETATM 970 H103 THR A 1 -0.211 -10.142 0.040 1.00 0.03 H HETATM 971 H101 THR A 1 -0.255 -7.747 -0.392 1.00 0.08 H HETATM 972 H100 THR A 1 -0.472 -9.442 -2.832 1.00 0.19 H HETATM 973 CB THR A 1 -3.920 -7.519 -3.606 1.00 -0.01 C HETATM 974 CG THR A 1 -3.865 -6.348 -4.587 1.00 -0.04 C HETATM 975 CD1 THR A 1 -2.699 -5.429 -4.256 1.00 -0.06 C HETATM 976 H94 THR A 1 -2.676 -4.594 -4.971 1.00 0.02 H HETATM 977 H95 THR A 1 -1.757 -5.994 -4.321 1.00 0.02 H HETATM 978 H96 THR A 1 -2.821 -5.035 -3.236 1.00 0.02 H HETATM 979 CD2 THR A 1 -3.756 -6.855 -6.018 1.00 -0.06 C HETATM 980 H97 THR A 1 -4.607 -7.517 -6.238 1.00 0.02 H HETATM 981 H98 THR A 1 -2.816 -7.413 -6.138 1.00 0.02 H HETATM 982 H99 THR A 1 -3.767 -6.001 -6.711 1.00 0.02 H HETATM 983 H93 THR A 1 -4.798 -5.773 -4.493 1.00 0.03 H HETATM 984 H91 THR A 1 -4.085 -7.107 -2.599 1.00 0.03 H HETATM 985 H92 THR A 1 -4.774 -8.153 -3.887 1.00 0.03 H HETATM 986 H90 THR A 1 -2.104 -8.273 -4.481 1.00 0.08 H HETATM 987 H89 THR A 1 -2.779 -10.332 -2.635 1.00 0.19 H HETATM 988 CB THR A 1 -5.502 -12.020 -3.531 1.00 -0.01 C HETATM 989 CG THR A 1 -5.264 -12.094 -2.062 1.00 -0.03 C HETATM 990 CD THR A 1 -3.947 -12.799 -1.892 1.00 0.04 C HETATM 991 H87 THR A 1 -3.401 -12.408 -1.021 1.00 0.05 H HETATM 992 H88 THR A 1 -4.093 -13.883 -1.777 1.00 0.05 H HETATM 993 H85 THR A 1 -6.068 -12.663 -1.572 1.00 0.03 H HETATM 994 H86 THR A 1 -5.215 -11.083 -1.631 1.00 0.03 H HETATM 995 H83 THR A 1 -5.994 -12.936 -3.891 1.00 0.03 H HETATM 996 H84 THR A 1 -6.124 -11.148 -3.780 1.00 0.03 H HETATM 997 H82 THR A 1 -4.041 -12.425 -5.098 1.00 0.08 H HETATM 998 CB THR A 1 -0.925 -12.349 -1.108 1.00 0.08 C HETATM 999 CG THR A 1 -1.336 -12.868 0.257 1.00 0.18 C HETATM 1000 OD1 THR A 1 -2.216 -12.305 0.908 1.00 -0.40 O HETATM 1001 ND2 THR A 1 -0.698 -13.947 0.696 1.00 -0.30 N HETATM 1002 H80 THR A 1 -0.927 -14.334 1.589 1.00 0.18 H HETATM 1003 H81 THR A 1 0.011 -14.372 0.133 1.00 0.18 H HETATM 1004 H78 THR A 1 -1.511 -11.446 -1.334 1.00 0.06 H HETATM 1005 H79 THR A 1 0.145 -12.095 -1.082 1.00 0.06 H HETATM 1006 H77 THR A 1 -1.760 -14.203 -1.810 1.00 0.08 H HETATM 1007 H76 THR A 1 0.947 -13.713 -2.168 1.00 0.19 H HETATM 1008 CB THR A 1 1.812 -16.563 -3.570 1.00 0.00 C HETATM 1009 CG THR A 1 1.585 -16.642 -2.069 1.00 0.04 C HETATM 1010 CD THR A 1 0.141 -16.932 -1.711 1.00 0.17 C HETATM 1011 OE1 THR A 1 -0.678 -17.232 -2.580 1.00 -0.40 O HETATM 1012 NE2 THR A 1 -0.180 -16.843 -0.426 1.00 -0.30 N HETATM 1013 H74 THR A 1 -1.118 -17.024 -0.131 1.00 0.18 H HETATM 1014 H75 THR A 1 0.517 -16.595 0.247 1.00 0.18 H HETATM 1015 H72 THR A 1 1.873 -15.681 -1.618 1.00 0.05 H HETATM 1016 H73 THR A 1 2.217 -17.444 -1.659 1.00 0.05 H HETATM 1017 H70 THR A 1 2.849 -16.863 -3.781 1.00 0.03 H HETATM 1018 H71 THR A 1 1.120 -17.262 -4.064 1.00 0.03 H HETATM 1019 H69 THR A 1 1.651 -15.227 -5.247 1.00 0.08 H HETATM 1020 H68 THR A 1 3.297 -14.576 -3.026 1.00 0.19 H HETATM 1021 CB THR A 1 3.815 -12.264 -1.988 1.00 0.08 C HETATM 1022 OG THR A 1 4.674 -13.316 -1.583 1.00 -0.39 O HETATM 1023 H67 THR A 1 4.674 -13.376 -0.635 1.00 0.21 H HETATM 1024 H65 THR A 1 2.797 -12.472 -1.626 1.00 0.06 H HETATM 1025 H66 THR A 1 4.173 -11.320 -1.552 1.00 0.06 H HETATM 1026 H64 THR A 1 4.743 -12.500 -3.915 1.00 0.08 H HETATM 1027 H63 THR A 1 2.746 -10.288 -3.756 1.00 0.19 H HETATM 1028 CB THR A 1 3.287 -8.526 -5.895 1.00 -0.01 C HETATM 1029 CG THR A 1 3.081 -7.130 -6.461 1.00 -0.02 C HETATM 1030 CD THR A 1 3.787 -6.962 -7.797 1.00 0.06 C HETATM 1031 NE THR A 1 2.846 -6.924 -8.913 1.00 -0.27 N HETATM 1032 CZ THR A 1 3.144 -6.431 -10.110 1.00 0.29 C HETATM 1033 NH1 THR A 1 4.352 -5.936 -10.345 1.00 -0.28 N HETATM 1034 H59 THR A 1 4.580 -5.554 -11.274 1.00 0.26 H HETATM 1035 H60 THR A 1 5.062 -5.933 -9.598 1.00 0.26 H HETATM 1036 NH2 THR A 1 2.233 -6.432 -11.075 1.00 -0.28 N HETATM 1037 H61 THR A 1 1.294 -6.816 -10.896 1.00 0.26 H HETATM 1038 H62 THR A 1 2.465 -6.049 -12.003 1.00 0.26 H HETATM 1039 H58 THR A 1 1.899 -7.300 -8.764 1.00 0.26 H HETATM 1040 H56 THR A 1 4.477 -7.806 -7.943 1.00 0.07 H HETATM 1041 H57 THR A 1 4.357 -6.021 -7.781 1.00 0.07 H HETATM 1042 H54 THR A 1 3.482 -6.393 -5.750 1.00 0.03 H HETATM 1043 H55 THR A 1 2.004 -6.956 -6.601 1.00 0.03 H HETATM 1044 H52 THR A 1 2.327 -8.883 -5.493 1.00 0.03 H HETATM 1045 H53 THR A 1 3.612 -9.188 -6.712 1.00 0.03 H HETATM 1046 H51 THR A 1 3.923 -8.088 -3.888 1.00 0.08 H HETATM 1047 H50 THR A 1 5.660 -7.624 -6.141 1.00 0.19 H HETATM 1048 CB THR A 1 8.981 -7.701 -4.646 1.00 0.00 C HETATM 1049 CG THR A 1 9.404 -7.791 -3.189 1.00 0.04 C HETATM 1050 CD THR A 1 10.703 -7.060 -2.912 1.00 0.17 C HETATM 1051 OE1 THR A 1 11.587 -6.997 -3.766 1.00 -0.40 O HETATM 1052 NE2 THR A 1 10.825 -6.504 -1.712 1.00 -0.30 N HETATM 1053 H48 THR A 1 11.660 -6.009 -1.473 1.00 0.18 H HETATM 1054 H49 THR A 1 10.082 -6.581 -1.048 1.00 0.18 H HETATM 1055 H46 THR A 1 9.533 -8.851 -2.925 1.00 0.05 H HETATM 1056 H47 THR A 1 8.612 -7.351 -2.565 1.00 0.05 H HETATM 1057 H44 THR A 1 9.804 -7.249 -5.220 1.00 0.03 H HETATM 1058 H45 THR A 1 8.792 -8.719 -5.016 1.00 0.03 H HETATM 1059 H43 THR A 1 7.579 -6.722 -5.949 1.00 0.08 H HETATM 1060 H42 THR A 1 7.453 -5.388 -3.351 1.00 0.19 H HETATM 1061 CB THR A 1 7.436 -2.359 -4.503 1.00 -0.01 C HETATM 1062 CG1 THR A 1 6.124 -3.123 -4.399 1.00 -0.06 C HETATM 1063 H36 THR A 1 5.294 -2.469 -4.705 1.00 0.02 H HETATM 1064 H37 THR A 1 5.971 -3.449 -3.360 1.00 0.02 H HETATM 1065 H38 THR A 1 6.159 -4.003 -5.058 1.00 0.02 H HETATM 1066 CG2 THR A 1 7.395 -1.095 -3.658 1.00 -0.06 C HETATM 1067 H39 THR A 1 8.353 -0.561 -3.750 1.00 0.02 H HETATM 1068 H40 THR A 1 7.224 -1.363 -2.605 1.00 0.02 H HETATM 1069 H41 THR A 1 6.579 -0.446 -4.008 1.00 0.02 H HETATM 1070 H35 THR A 1 7.582 -2.067 -5.553 1.00 0.03 H HETATM 1071 H34 THR A 1 8.528 -3.463 -3.004 1.00 0.08 H HETATM 1072 H33 THR A 1 10.379 -2.747 -5.168 1.00 0.19 H HETATM 1073 CB THR A 1 12.865 -2.219 -3.771 1.00 -0.01 C HETATM 1074 CG THR A 1 12.842 -3.117 -2.545 1.00 -0.02 C HETATM 1075 CD THR A 1 14.038 -4.055 -2.519 1.00 0.06 C HETATM 1076 NE THR A 1 13.860 -5.194 -3.416 1.00 -0.27 N HETATM 1077 CZ THR A 1 14.717 -6.205 -3.500 1.00 0.29 C HETATM 1078 NH1 THR A 1 15.806 -6.219 -2.744 1.00 -0.28 N HETATM 1079 H29 THR A 1 16.469 -7.004 -2.811 1.00 0.26 H HETATM 1080 H30 THR A 1 15.989 -5.445 -2.090 1.00 0.26 H HETATM 1081 NH2 THR A 1 14.486 -7.205 -4.341 1.00 -0.28 N HETATM 1082 H31 THR A 1 13.641 -7.198 -4.930 1.00 0.26 H HETATM 1083 H32 THR A 1 15.152 -7.989 -4.405 1.00 0.26 H HETATM 1084 H28 THR A 1 13.024 -5.214 -4.017 1.00 0.26 H HETATM 1085 H26 THR A 1 14.174 -4.429 -1.493 1.00 0.07 H HETATM 1086 H27 THR A 1 14.934 -3.497 -2.828 1.00 0.07 H HETATM 1087 H24 THR A 1 11.919 -3.715 -2.557 1.00 0.03 H HETATM 1088 H25 THR A 1 12.860 -2.489 -1.642 1.00 0.03 H HETATM 1089 H22 THR A 1 13.842 -1.717 -3.816 1.00 0.03 H HETATM 1090 H23 THR A 1 12.734 -2.847 -4.665 1.00 0.03 H HETATM 1091 H21 THR A 1 11.693 -0.723 -4.779 1.00 0.08 H HETATM 1092 H20 THR A 1 12.124 -0.267 -1.859 1.00 0.19 H HETATM 1093 CB THR A 1 11.470 2.761 -1.610 1.00 0.00 C HETATM 1094 CG THR A 1 11.559 3.037 -0.140 1.00 -0.04 C HETATM 1095 CD1 THR A 1 12.261 4.041 0.464 1.00 0.02 C HETATM 1096 NE1 THR A 1 12.102 3.971 1.827 1.00 -0.29 N HETATM 1097 CE2 THR A 1 11.286 2.913 2.127 1.00 0.06 C HETATM 1098 CD2 THR A 1 10.925 2.300 0.911 1.00 -0.02 C HETATM 1099 CE3 THR A 1 10.086 1.183 0.943 1.00 -0.07 C HETATM 1100 CZ3 THR A 1 9.641 0.718 2.166 1.00 -0.08 C HETATM 1101 CH2 THR A 1 10.016 1.348 3.360 1.00 -0.08 C HETATM 1102 CZ2 THR A 1 10.836 2.444 3.358 1.00 -0.04 C HETATM 1103 H17 THR A 1 11.125 2.930 4.283 1.00 0.05 H HETATM 1104 H19 THR A 1 9.650 0.960 4.304 1.00 0.05 H HETATM 1105 H18 THR A 1 8.991 -0.149 2.202 1.00 0.05 H HETATM 1106 H16 THR A 1 9.789 0.690 0.024 1.00 0.05 H HETATM 1107 H15 THR A 1 12.528 4.611 2.513 1.00 0.22 H HETATM 1108 H14 THR A 1 12.859 4.787 -0.058 1.00 0.08 H HETATM 1109 H12 THR A 1 10.649 2.050 -1.782 1.00 0.04 H HETATM 1110 H13 THR A 1 11.252 3.706 -2.130 1.00 0.04 H HETATM 1111 H11 THR A 1 13.306 1.663 -1.389 1.00 0.08 H HETATM 1112 H10 THR A 1 13.213 4.144 -2.863 1.00 0.19 H HETATM 1113 CB THR A 1 14.851 4.802 -4.798 1.00 0.11 C HETATM 1114 OG1 THR A 1 15.626 4.707 -5.999 1.00 -0.38 O HETATM 1115 H6 THR A 1 15.134 5.077 -6.722 1.00 0.21 H HETATM 1116 CG2 THR A 1 14.495 6.257 -4.533 1.00 -0.03 C HETATM 1117 H7 THR A 1 13.936 6.660 -5.391 1.00 0.03 H HETATM 1118 H8 THR A 1 15.417 6.840 -4.390 1.00 0.03 H HETATM 1119 H9 THR A 1 13.875 6.324 -3.627 1.00 0.03 H HETATM 1120 H5 THR A 1 13.921 4.229 -4.928 1.00 0.07 H HETATM 1121 H4 THR A 1 15.714 4.968 -2.827 1.00 0.11 H HETATM 1122 H1 THR A 1 17.472 3.437 -3.219 1.00 0.20 H HETATM 1123 H2 THR A 1 17.479 4.635 -4.347 1.00 0.20 H HETATM 1124 H3 THR A 1 16.937 3.133 -4.745 1.00 0.20 H CONECT 1 2 10 11 12 CONECT 10 1 CONECT 11 1 CONECT 12 1 CONECT 806 807 1122 1123 1124 CONECT 807 806 808 1113 1121 CONECT 808 807 809 810 CONECT 809 808 CONECT 810 808 811 1112 CONECT 811 810 812 1093 1111 CONECT 812 811 813 814 CONECT 813 812 CONECT 814 812 815 1092 CONECT 815 814 816 1073 1091 CONECT 816 815 817 818 CONECT 817 816 CONECT 818 816 819 1072 CONECT 819 818 820 1061 1071 CONECT 820 819 821 822 CONECT 821 820 CONECT 822 820 823 1060 CONECT 823 822 824 1048 1059 CONECT 824 823 825 826 CONECT 825 824 CONECT 826 824 827 1047 CONECT 827 826 828 1028 1046 CONECT 828 827 829 830 CONECT 829 828 CONECT 830 828 831 1027 CONECT 831 830 832 1021 1026 CONECT 832 831 833 834 CONECT 833 832 CONECT 834 832 835 1020 CONECT 835 834 836 1008 1019 CONECT 836 835 837 838 CONECT 837 836 CONECT 838 836 839 1007 CONECT 839 838 840 998 1006 CONECT 840 839 841 842 CONECT 841 840 CONECT 842 840 843 990 CONECT 843 842 844 988 997 CONECT 844 843 845 846 CONECT 845 844 CONECT 846 844 847 987 CONECT 847 846 848 973 986 CONECT 848 847 849 850 CONECT 849 848 CONECT 850 848 851 972 CONECT 851 850 852 955 971 CONECT 852 851 853 854 CONECT 853 852 CONECT 854 852 855 954 CONECT 855 854 856 940 953 CONECT 856 855 857 858 CONECT 857 856 CONECT 858 856 859 939 CONECT 859 858 860 920 938 CONECT 860 859 861 862 CONECT 861 860 CONECT 862 860 863 919 CONECT 863 862 864 905 918 CONECT 864 863 865 866 CONECT 865 864 CONECT 866 864 867 904 CONECT 867 866 868 895 903 CONECT 868 867 869 870 CONECT 869 868 CONECT 870 868 871 894 CONECT 871 870 872 875 893 CONECT 872 871 873 874 CONECT 873 872 CONECT 874 872 CONECT 875 871 876 891 892 CONECT 876 875 877 889 890 CONECT 877 876 878 887 888 CONECT 878 877 879 886 CONECT 879 878 880 883 CONECT 880 879 881 882 CONECT 881 880 CONECT 882 880 CONECT 883 879 884 885 CONECT 884 883 CONECT 885 883 CONECT 886 878 CONECT 887 877 CONECT 888 877 CONECT 889 876 CONECT 890 876 CONECT 891 875 CONECT 892 875 CONECT 893 871 CONECT 894 870 CONECT 895 867 896 898 902 CONECT 896 895 897 CONECT 897 896 CONECT 898 895 899 900 901 CONECT 899 898 CONECT 900 898 CONECT 901 898 CONECT 902 895 CONECT 903 867 CONECT 904 866 CONECT 905 863 906 916 917 CONECT 906 905 907 911 915 CONECT 907 906 908 909 910 CONECT 908 907 CONECT 909 907 CONECT 910 907 CONECT 911 906 912 913 914 CONECT 912 911 CONECT 913 911 CONECT 914 911 CONECT 915 906 CONECT 916 905 CONECT 917 905 CONECT 918 863 CONECT 919 862 CONECT 920 859 921 936 937 CONECT 921 920 922 934 935 CONECT 922 921 923 932 933 CONECT 923 922 924 931 CONECT 924 923 925 928 CONECT 925 924 926 927 CONECT 926 925 CONECT 927 925 CONECT 928 924 929 930 CONECT 929 928 CONECT 930 928 CONECT 931 923 CONECT 932 922 CONECT 933 922 CONECT 934 921 CONECT 935 921 CONECT 936 920 CONECT 937 920 CONECT 938 859 CONECT 939 858 CONECT 940 855 941 948 952 CONECT 941 940 942 946 947 CONECT 942 941 943 944 945 CONECT 943 942 CONECT 944 942 CONECT 945 942 CONECT 946 941 CONECT 947 941 CONECT 948 940 949 950 951 CONECT 949 948 CONECT 950 948 CONECT 951 948 CONECT 952 940 CONECT 953 855 CONECT 954 854 CONECT 955 851 956 969 970 CONECT 956 955 957 967 968 CONECT 957 956 958 965 966 CONECT 958 957 959 963 964 CONECT 959 958 960 961 962 CONECT 960 959 CONECT 961 959 CONECT 962 959 CONECT 963 958 CONECT 964 958 CONECT 965 957 CONECT 966 957 CONECT 967 956 CONECT 968 956 CONECT 969 955 CONECT 970 955 CONECT 971 851 CONECT 972 850 CONECT 973 847 974 984 985 CONECT 974 973 975 979 983 CONECT 975 974 976 977 978 CONECT 976 975 CONECT 977 975 CONECT 978 975 CONECT 979 974 980 981 982 CONECT 980 979 CONECT 981 979 CONECT 982 979 CONECT 983 974 CONECT 984 973 CONECT 985 973 CONECT 986 847 CONECT 987 846 CONECT 988 843 989 995 996 CONECT 989 988 990 993 994 CONECT 990 842 989 991 992 CONECT 991 990 CONECT 992 990 CONECT 993 989 CONECT 994 989 CONECT 995 988 CONECT 996 988 CONECT 997 843 CONECT 998 839 999 1004 1005 CONECT 999 998 1000 1001 CONECT 1000 999 CONECT 1001 999 1002 1003 CONECT 1002 1001 CONECT 1003 1001 CONECT 1004 998 CONECT 1005 998 CONECT 1006 839 CONECT 1007 838 CONECT 1008 835 1009 1017 1018 CONECT 1009 1008 1010 1015 1016 CONECT 1010 1009 1011 1012 CONECT 1011 1010 CONECT 1012 1010 1013 1014 CONECT 1013 1012 CONECT 1014 1012 CONECT 1015 1009 CONECT 1016 1009 CONECT 1017 1008 CONECT 1018 1008 CONECT 1019 835 CONECT 1020 834 CONECT 1021 831 1022 1024 1025 CONECT 1022 1021 1023 CONECT 1023 1022 CONECT 1024 1021 CONECT 1025 1021 CONECT 1026 831 CONECT 1027 830 CONECT 1028 827 1029 1044 1045 CONECT 1029 1028 1030 1042 1043 CONECT 1030 1029 1031 1040 1041 CONECT 1031 1030 1032 1039 CONECT 1032 1031 1033 1036 CONECT 1033 1032 1034 1035 CONECT 1034 1033 CONECT 1035 1033 CONECT 1036 1032 1037 1038 CONECT 1037 1036 CONECT 1038 1036 CONECT 1039 1031 CONECT 1040 1030 CONECT 1041 1030 CONECT 1042 1029 CONECT 1043 1029 CONECT 1044 1028 CONECT 1045 1028 CONECT 1046 827 CONECT 1047 826 CONECT 1048 823 1049 1057 1058 CONECT 1049 1048 1050 1055 1056 CONECT 1050 1049 1051 1052 CONECT 1051 1050 CONECT 1052 1050 1053 1054 CONECT 1053 1052 CONECT 1054 1052 CONECT 1055 1049 CONECT 1056 1049 CONECT 1057 1048 CONECT 1058 1048 CONECT 1059 823 CONECT 1060 822 CONECT 1061 819 1062 1066 1070 CONECT 1062 1061 1063 1064 1065 CONECT 1063 1062 CONECT 1064 1062 CONECT 1065 1062 CONECT 1066 1061 1067 1068 1069 CONECT 1067 1066 CONECT 1068 1066 CONECT 1069 1066 CONECT 1070 1061 CONECT 1071 819 CONECT 1072 818 CONECT 1073 815 1074 1089 1090 CONECT 1074 1073 1075 1087 1088 CONECT 1075 1074 1076 1085 1086 CONECT 1076 1075 1077 1084 CONECT 1077 1076 1078 1081 CONECT 1078 1077 1079 1080 CONECT 1079 1078 CONECT 1080 1078 CONECT 1081 1077 1082 1083 CONECT 1082 1081 CONECT 1083 1081 CONECT 1084 1076 CONECT 1085 1075 CONECT 1086 1075 CONECT 1087 1074 CONECT 1088 1074 CONECT 1089 1073 CONECT 1090 1073 CONECT 1091 815 CONECT 1092 814 CONECT 1093 811 1094 1109 1110 CONECT 1094 1093 1095 1098 CONECT 1095 1094 1096 1108 CONECT 1096 1095 1097 1107 CONECT 1097 1096 1098 1102 CONECT 1098 1094 1097 1099 CONECT 1099 1098 1100 1106 CONECT 1100 1099 1101 1105 CONECT 1101 1100 1102 1104 CONECT 1102 1097 1101 1103 CONECT 1103 1102 CONECT 1104 1101 CONECT 1105 1100 CONECT 1106 1099 CONECT 1107 1096 CONECT 1108 1095 CONECT 1109 1093 CONECT 1110 1093 CONECT 1111 811 CONECT 1112 810 CONECT 1113 807 1114 1116 1120 CONECT 1114 1113 1115 CONECT 1115 1114 CONECT 1116 1113 1117 1118 1119 CONECT 1117 1116 CONECT 1118 1116 CONECT 1119 1116 CONECT 1120 1113 CONECT 1121 807 CONECT 1122 806 CONECT 1123 806 CONECT 1124 806 MASTER 0 0 0 0 0 0 0 0 1123 1 323 7 END
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Entry Information
PDB ID
2n3k
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Human Brd4 ET domain
Ligand Name
17-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=159nM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) Proc.Natl.Acad.Sci.USA Vol. 113: pp. 2086-2091
Ligand Properties
Formula
C
9
4
H
1
6
8
N
3
4
O
2
4
Molecular Weight
2158.550
Exact Mass
2157.300
No. of atoms
320
No. of bonds
322
Polar Surface Area
1019.18
LOGP Value
-1.96 (
Computed with XLOGP3
)
-6.92 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 24
No. of Hydrogen Bond Acceptors: 24
No. of Rotatable Bonds: 90
No. of Nitrogen and Oxygen Atoms: 58
No. of Rings: 3
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC[NH+]=C(N)N)[C@H](O)C)CC(C)C)CCC[NH+]=C(N)N)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])Cc1c[nH]c2c1cccc2)CCC[NH+]=C(N)N)CCC(=O)N)CCC[NH+]=C(N)N)CO)CCC(=O)N)CC(=O)N)CC(C)C
InChI String
InChI=1S/C94H162N34O24/c1-11-48(8)72(87(148)117-56(25-17-35-109-92(102)103)74(135)120-62(40-46(4)5)82(143)127-73(50(10)131)88(149)119-60(90(151)152)27-19-37-111-94(106)107)126-79(140)54(23-14-15-33-95)114-80(141)61(39-45(2)3)121-84(145)66-28-20-38-128(66)89(150)64(42-69(98)134)123-77(138)58(29-31-67(96)132)116-83(144)65(44-129)124-75(136)55(24-16-34-108-91(100)101)113-76(137)59(30-32-68(97)133)118-86(147)71(47(6)7)125-78(139)57(26-18-36-110-93(104)105)115-81(142)63(122-85(146)70(99)49(9)130)41-51-43-112-53-22-13-12-21-52(51)53/h12-13,21-22,43,45-50,54-66,70-73,112,129-131H,11,14-20,23-42,44,95,99H2,1-10H3,(H2,96,132)(H2,97,133)(H2,98,134)(H,113,137)(H,114,141)(H,115,142)(H,116,144)(H,117,148)(H,118,147)(H,119,149)(H,120,135)(H,121,145)(H,122,146)(H,123,138)(H,124,136)(H,125,139)(H,126,140)(H,127,143)(H,151,152)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)(H4,106,107,111)/p+6/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-,72-,73-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
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Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q8UN00
O60885
Entrez Gene ID
NCBI Entrez Gene ID:
23476
ASD
Information of known allosteric effects of PDB entries
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