Browse entries in the PDBbind-CN Database
HEADER 6Q9U_COMPLEX COMPND 6Q9U_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 86 ILE ASN GLN VAL ARG PRO LYS LEU PRO LEU LEU LYS ILE SEQRES 2 A 86 LEU HIS ALA ALA GLY ALA GLN GLY GLU MET PHE THR VAL SEQRES 3 A 86 LYS GLU VAL MET HIS TYR LEU GLY GLN TYR ILE MET VAL SEQRES 4 A 86 LYS GLN LEU TYR ASP GLN GLN GLU GLN HIS MET VAL TYR SEQRES 5 A 86 CYS GLY GLY ASP LEU LEU GLY GLU LEU LEU GLY ARG GLN SEQRES 6 A 86 SER PHE SER VAL LYS ASP PRO SER PRO LEU TYR ASP MET SEQRES 7 A 86 LEU ARG LYS ASN LEU VAL THR LEU HET HRE A 133 64 ATOM 1 N ILE A 25 12.592 -14.116 -4.328 1.00 47.23 N ATOM 2 CA ILE A 25 13.446 -13.315 -3.408 1.00 46.90 C ATOM 3 C ILE A 25 12.535 -12.574 -2.417 1.00 46.41 C ATOM 4 O ILE A 25 12.411 -12.984 -1.258 1.00 46.62 O ATOM 5 CB ILE A 25 14.422 -12.396 -4.215 1.00 47.27 C ATOM 6 CG1 ILE A 25 15.082 -11.336 -3.310 1.00 48.03 C ATOM 7 CG2 ILE A 25 13.728 -11.801 -5.473 1.00 47.15 C ATOM 8 CD1 ILE A 25 16.350 -10.703 -3.919 1.00 49.24 C ATOM 9 HN3 ILE A 25 11.949 -13.481 -4.843 1.00 0.00 H ATOM 10 HN2 ILE A 25 12.037 -14.800 -3.776 1.00 0.00 H ATOM 11 HN1 ILE A 25 13.196 -14.624 -5.006 1.00 0.00 H ATOM 12 N ASN A 26 11.908 -11.488 -2.865 1.00 45.37 N ATOM 13 CA ASN A 26 10.679 -11.013 -2.234 1.00 44.41 C ATOM 14 C ASN A 26 9.514 -11.225 -3.197 1.00 43.42 C ATOM 15 O ASN A 26 8.398 -10.748 -2.975 1.00 43.20 O ATOM 16 CB ASN A 26 10.780 -9.564 -1.738 1.00 44.53 C ATOM 17 CG ASN A 26 11.576 -8.670 -2.664 1.00 45.06 C ATOM 18 OD1 ASN A 26 12.670 -8.206 -2.302 1.00 43.82 O ATOM 19 ND2 ASN A 26 11.034 -8.412 -3.861 1.00 43.79 N ATOM 20 HD22 ASN A 26 10.114 -8.826 -4.116 1.00 0.00 H ATOM 21 HD21 ASN A 26 11.533 -7.798 -4.536 1.00 0.00 H ATOM 22 H ASN A 26 12.300 -10.970 -3.677 1.00 0.00 H ATOM 23 N GLN A 27 9.815 -11.957 -4.270 1.00 42.21 N ATOM 24 CA GLN A 27 8.841 -12.393 -5.257 1.00 41.08 C ATOM 25 C GLN A 27 8.146 -13.653 -4.775 1.00 39.75 C ATOM 26 O GLN A 27 8.779 -14.608 -4.328 1.00 39.71 O ATOM 27 CB GLN A 27 9.517 -12.685 -6.593 1.00 41.45 C ATOM 28 CG GLN A 27 10.311 -11.530 -7.161 1.00 43.35 C ATOM 29 CD GLN A 27 9.423 -10.394 -7.609 1.00 45.38 C ATOM 30 OE1 GLN A 27 9.505 -9.290 -7.074 1.00 47.87 O ATOM 31 NE2 GLN A 27 8.552 -10.661 -8.577 1.00 45.91 N ATOM 32 HE22 GLN A 27 8.519 -11.611 -9.000 1.00 0.00 H ATOM 33 HE21 GLN A 27 7.903 -9.920 -8.912 1.00 0.00 H ATOM 34 H GLN A 27 10.808 -12.233 -4.409 1.00 0.00 H ATOM 35 N VAL A 28 6.831 -13.640 -4.868 1.00 38.19 N ATOM 36 CA VAL A 28 6.025 -14.779 -4.494 1.00 36.82 C ATOM 37 C VAL A 28 5.179 -15.171 -5.693 1.00 35.87 C ATOM 38 O VAL A 28 5.000 -14.392 -6.625 1.00 35.71 O ATOM 39 CB VAL A 28 5.140 -14.486 -3.254 1.00 36.54 C ATOM 40 CG1 VAL A 28 6.010 -14.283 -2.036 1.00 36.65 C ATOM 41 CG2 VAL A 28 4.243 -13.273 -3.479 1.00 36.26 C ATOM 42 H VAL A 28 6.359 -12.783 -5.222 1.00 0.00 H ATOM 43 N ARG A 29 4.675 -16.389 -5.672 1.00 35.04 N ATOM 44 CA ARG A 29 3.815 -16.861 -6.732 1.00 34.32 C ATOM 45 C ARG A 29 2.494 -17.259 -6.118 1.00 33.10 C ATOM 46 O ARG A 29 2.428 -18.231 -5.372 1.00 32.84 O ATOM 47 CB ARG A 29 4.472 -18.025 -7.468 1.00 34.56 C ATOM 48 CG ARG A 29 5.595 -17.565 -8.369 1.00 36.24 C ATOM 49 CD ARG A 29 6.452 -18.713 -8.846 1.00 41.13 C ATOM 50 NE ARG A 29 7.628 -18.196 -9.532 1.00 45.05 N ATOM 51 CZ ARG A 29 7.662 -17.884 -10.825 1.00 47.77 C ATOM 52 NH1 ARG A 29 8.780 -17.401 -11.349 1.00 48.85 N ATOM 53 NH2 ARG A 29 6.588 -18.058 -11.597 1.00 48.32 N ATOM 54 HE ARG A 29 8.497 -18.062 -8.976 1.00 0.00 H ATOM 55 HH12 ARG A 29 8.817 -17.154 -12.359 1.00 0.00 H ATOM 56 HH11 ARG A 29 9.620 -17.269 -10.750 1.00 0.00 H ATOM 57 HH22 ARG A 29 6.627 -17.810 -12.606 1.00 0.00 H ATOM 58 HH21 ARG A 29 5.711 -18.441 -11.190 1.00 0.00 H ATOM 59 H ARG A 29 4.901 -17.021 -4.878 1.00 0.00 H ATOM 60 N PRO A 30 1.441 -16.477 -6.394 1.00 32.10 N ATOM 61 CA PRO A 30 0.137 -16.848 -5.869 1.00 31.50 C ATOM 62 C PRO A 30 -0.312 -18.202 -6.397 1.00 31.03 C ATOM 63 O PRO A 30 -0.095 -18.526 -7.574 1.00 30.75 O ATOM 64 CB PRO A 30 -0.776 -15.733 -6.377 1.00 31.27 C ATOM 65 CG PRO A 30 0.116 -14.574 -6.506 1.00 31.30 C ATOM 66 CD PRO A 30 1.423 -15.134 -6.994 1.00 31.96 C ATOM 67 N LYS A 31 -0.893 -18.997 -5.505 1.00 30.46 N ATOM 68 CA LYS A 31 -1.559 -20.214 -5.898 1.00 29.99 C ATOM 69 C LYS A 31 -2.783 -19.817 -6.689 1.00 30.30 C ATOM 70 O LYS A 31 -3.250 -18.667 -6.586 1.00 30.12 O ATOM 71 CB LYS A 31 -1.948 -21.035 -4.677 1.00 29.88 C ATOM 72 CG LYS A 31 -0.767 -21.698 -4.020 1.00 28.04 C ATOM 73 CD LYS A 31 -1.217 -22.549 -2.860 1.00 26.28 C ATOM 74 CE LYS A 31 -0.028 -23.150 -2.140 1.00 26.25 C ATOM 75 NZ LYS A 31 -0.454 -23.789 -0.883 1.00 25.74 N ATOM 76 HZ1 LYS A 31 -0.898 -23.078 -0.267 1.00 0.00 H ATOM 77 HZ2 LYS A 31 -1.138 -24.543 -1.094 1.00 0.00 H ATOM 78 HZ3 LYS A 31 0.375 -24.195 -0.404 1.00 0.00 H ATOM 79 H LYS A 31 -0.867 -18.735 -4.499 1.00 0.00 H ATOM 80 N LEU A 32 -3.299 -20.769 -7.474 1.00 30.47 N ATOM 81 CA LEU A 32 -4.390 -20.517 -8.432 1.00 30.39 C ATOM 82 C LEU A 32 -5.599 -19.721 -7.889 1.00 30.32 C ATOM 83 O LEU A 32 -5.952 -18.676 -8.466 1.00 30.53 O ATOM 84 CB LEU A 32 -4.827 -21.828 -9.087 1.00 30.61 C ATOM 85 CG LEU A 32 -5.109 -21.845 -10.586 1.00 31.51 C ATOM 86 CD1 LEU A 32 -4.197 -20.885 -11.399 1.00 30.63 C ATOM 87 CD2 LEU A 32 -4.969 -23.282 -11.076 1.00 32.13 C ATOM 88 H LEU A 32 -2.912 -21.732 -7.405 1.00 0.00 H ATOM 89 N PRO A 33 -6.222 -20.173 -6.770 1.00 30.18 N ATOM 90 CA PRO A 33 -7.431 -19.425 -6.336 1.00 29.77 C ATOM 91 C PRO A 33 -7.147 -17.939 -6.064 1.00 29.41 C ATOM 92 O PRO A 33 -7.944 -17.071 -6.446 1.00 29.76 O ATOM 93 CB PRO A 33 -7.867 -20.147 -5.049 1.00 29.54 C ATOM 94 CG PRO A 33 -7.206 -21.496 -5.105 1.00 29.85 C ATOM 95 CD PRO A 33 -5.917 -21.301 -5.860 1.00 30.14 C ATOM 96 N LEU A 34 -6.014 -17.651 -5.428 1.00 28.75 N ATOM 97 CA LEU A 34 -5.588 -16.270 -5.202 1.00 28.18 C ATOM 98 C LEU A 34 -5.263 -15.547 -6.509 1.00 28.28 C ATOM 99 O LEU A 34 -5.673 -14.404 -6.717 1.00 27.73 O ATOM 100 CB LEU A 34 -4.387 -16.246 -4.263 1.00 27.87 C ATOM 101 CG LEU A 34 -3.703 -14.915 -3.975 1.00 28.09 C ATOM 102 CD1 LEU A 34 -4.692 -13.830 -3.507 1.00 26.86 C ATOM 103 CD2 LEU A 34 -2.633 -15.156 -2.945 1.00 28.29 C ATOM 104 H LEU A 34 -5.416 -18.428 -5.083 1.00 0.00 H ATOM 105 N LEU A 35 -4.539 -16.229 -7.393 1.00 28.70 N ATOM 106 CA LEU A 35 -4.120 -15.646 -8.668 1.00 29.19 C ATOM 107 C LEU A 35 -5.313 -15.229 -9.522 1.00 29.58 C ATOM 108 O LEU A 35 -5.298 -14.154 -10.106 1.00 29.99 O ATOM 109 CB LEU A 35 -3.230 -16.628 -9.434 1.00 29.08 C ATOM 110 CG LEU A 35 -2.432 -16.117 -10.626 1.00 28.79 C ATOM 111 CD1 LEU A 35 -1.361 -15.111 -10.189 1.00 28.64 C ATOM 112 CD2 LEU A 35 -1.807 -17.306 -11.371 1.00 28.66 C ATOM 113 H LEU A 35 -4.262 -17.207 -7.171 1.00 0.00 H ATOM 114 N LYS A 36 -6.336 -16.079 -9.587 1.00 30.16 N ATOM 115 CA LYS A 36 -7.592 -15.754 -10.267 1.00 31.18 C ATOM 116 C LYS A 36 -8.123 -14.398 -9.797 1.00 31.30 C ATOM 117 O LYS A 36 -8.431 -13.528 -10.614 1.00 31.66 O ATOM 118 CB LYS A 36 -8.643 -16.847 -10.011 1.00 31.69 C ATOM 119 CG LYS A 36 -9.854 -16.811 -10.970 1.00 34.65 C ATOM 120 CD LYS A 36 -11.177 -17.312 -10.327 1.00 37.25 C ATOM 121 CE LYS A 36 -11.198 -18.836 -10.080 1.00 38.43 C ATOM 122 NZ LYS A 36 -11.127 -19.616 -11.344 1.00 39.08 N ATOM 123 HZ1 LYS A 36 -11.942 -19.376 -11.944 1.00 0.00 H ATOM 124 HZ2 LYS A 36 -10.246 -19.383 -11.845 1.00 0.00 H ATOM 125 HZ3 LYS A 36 -11.144 -20.632 -11.124 1.00 0.00 H ATOM 126 H LYS A 36 -6.239 -17.011 -9.137 1.00 0.00 H ATOM 127 N ILE A 37 -8.201 -14.218 -8.477 1.00 31.55 N ATOM 128 CA ILE A 37 -8.635 -12.956 -7.873 1.00 31.45 C ATOM 129 C ILE A 37 -7.716 -11.791 -8.255 1.00 31.65 C ATOM 130 O ILE A 37 -8.193 -10.668 -8.503 1.00 31.65 O ATOM 131 CB ILE A 37 -8.777 -13.089 -6.334 1.00 31.35 C ATOM 132 CG1 ILE A 37 -10.079 -13.827 -6.010 1.00 31.53 C ATOM 133 CG2 ILE A 37 -8.762 -11.715 -5.652 1.00 30.90 C ATOM 134 CD1 ILE A 37 -9.989 -14.762 -4.815 1.00 31.86 C ATOM 135 H ILE A 37 -7.943 -15.007 -7.851 1.00 0.00 H ATOM 136 N LEU A 38 -6.411 -12.060 -8.328 1.00 31.47 N ATOM 137 CA LEU A 38 -5.443 -11.010 -8.675 1.00 31.51 C ATOM 138 C LEU A 38 -5.594 -10.552 -10.121 1.00 31.72 C ATOM 139 O LEU A 38 -5.642 -9.355 -10.384 1.00 31.81 O ATOM 140 CB LEU A 38 -4.007 -11.438 -8.369 1.00 31.09 C ATOM 141 CG LEU A 38 -3.718 -11.804 -6.909 1.00 30.81 C ATOM 142 CD1 LEU A 38 -2.269 -12.199 -6.748 1.00 30.75 C ATOM 143 CD2 LEU A 38 -4.099 -10.687 -5.920 1.00 29.78 C ATOM 144 H LEU A 38 -6.075 -13.025 -8.137 1.00 0.00 H ATOM 145 N HIS A 39 -5.695 -11.505 -11.044 1.00 32.32 N ATOM 146 CA HIS A 39 -5.962 -11.192 -12.460 1.00 32.92 C ATOM 147 C HIS A 39 -7.304 -10.484 -12.639 1.00 33.23 C ATOM 148 O HIS A 39 -7.417 -9.583 -13.468 1.00 33.74 O ATOM 149 CB HIS A 39 -5.920 -12.439 -13.342 1.00 32.66 C ATOM 150 CG HIS A 39 -4.599 -13.144 -13.349 1.00 33.08 C ATOM 151 ND1 HIS A 39 -4.480 -14.488 -13.630 1.00 33.82 N ATOM 152 CD2 HIS A 39 -3.343 -12.698 -13.108 1.00 32.81 C ATOM 153 CE1 HIS A 39 -3.207 -14.837 -13.577 1.00 33.68 C ATOM 154 NE2 HIS A 39 -2.497 -13.771 -13.254 1.00 33.47 N ATOM 155 H HIS A 39 -5.582 -12.499 -10.759 1.00 0.00 H ATOM 156 N ALA A 40 -8.306 -10.890 -11.858 1.00 33.45 N ATOM 157 CA ALA A 40 -9.605 -10.214 -11.844 1.00 33.76 C ATOM 158 C ALA A 40 -9.449 -8.718 -11.569 1.00 33.90 C ATOM 159 O ALA A 40 -10.067 -7.902 -12.237 1.00 33.98 O ATOM 160 CB ALA A 40 -10.569 -10.874 -10.831 1.00 33.63 C ATOM 161 H ALA A 40 -8.160 -11.713 -11.239 1.00 0.00 H ATOM 162 N ALA A 41 -8.597 -8.359 -10.614 1.00 34.40 N ATOM 163 CA ALA A 41 -8.357 -6.952 -10.298 1.00 34.64 C ATOM 164 C ALA A 41 -7.308 -6.313 -11.212 1.00 35.48 C ATOM 165 O ALA A 41 -6.864 -5.184 -10.972 1.00 35.70 O ATOM 166 CB ALA A 41 -7.971 -6.806 -8.864 1.00 34.28 C ATOM 167 H ALA A 41 -8.091 -9.094 -10.081 1.00 0.00 H ATOM 168 N GLY A 42 -6.906 -7.035 -12.259 1.00 36.28 N ATOM 169 CA GLY A 42 -6.049 -6.459 -13.298 1.00 37.10 C ATOM 170 C GLY A 42 -4.642 -7.013 -13.412 1.00 37.61 C ATOM 171 O GLY A 42 -3.996 -6.825 -14.443 1.00 37.69 O ATOM 172 H GLY A 42 -7.207 -8.027 -12.339 1.00 0.00 H ATOM 173 N ALA A 43 -4.169 -7.702 -12.369 1.00 37.88 N ATOM 174 CA ALA A 43 -2.809 -8.247 -12.344 1.00 38.08 C ATOM 175 C ALA A 43 -2.484 -9.087 -13.574 1.00 38.39 C ATOM 176 O ALA A 43 -3.317 -9.846 -14.058 1.00 38.41 O ATOM 177 CB ALA A 43 -2.575 -9.056 -11.075 1.00 37.72 C ATOM 178 H ALA A 43 -4.787 -7.857 -11.547 1.00 0.00 H ATOM 179 N GLN A 44 -1.271 -8.928 -14.087 1.00 39.16 N ATOM 180 CA GLN A 44 -0.759 -9.809 -15.134 1.00 39.90 C ATOM 181 C GLN A 44 0.281 -10.731 -14.511 1.00 40.03 C ATOM 182 O GLN A 44 0.885 -10.385 -13.498 1.00 40.28 O ATOM 183 CB GLN A 44 -0.087 -8.998 -16.245 1.00 40.28 C ATOM 184 CG GLN A 44 -1.000 -8.162 -17.141 1.00 41.26 C ATOM 185 CD GLN A 44 -0.219 -7.146 -17.981 1.00 42.49 C ATOM 186 OE1 GLN A 44 -0.679 -6.029 -18.208 1.00 43.59 O ATOM 187 NE2 GLN A 44 0.968 -7.529 -18.430 1.00 43.06 N ATOM 188 HE22 GLN A 44 1.322 -8.483 -18.216 1.00 0.00 H ATOM 189 HE21 GLN A 44 1.545 -6.875 -18.996 1.00 0.00 H ATOM 190 H GLN A 44 -0.669 -8.156 -13.735 1.00 0.00 H ATOM 191 N GLY A 45 0.511 -11.888 -15.121 1.00 40.22 N ATOM 192 CA GLY A 45 1.591 -12.773 -14.693 1.00 40.33 C ATOM 193 C GLY A 45 1.275 -13.658 -13.502 1.00 40.80 C ATOM 194 O GLY A 45 0.131 -13.725 -13.037 1.00 40.61 O ATOM 195 H GLY A 45 -0.091 -12.170 -15.921 1.00 0.00 H ATOM 196 N GLU A 46 2.303 -14.346 -13.013 1.00 40.96 N ATOM 197 CA GLU A 46 2.146 -15.308 -11.929 1.00 41.54 C ATOM 198 C GLU A 46 3.119 -15.059 -10.778 1.00 41.11 C ATOM 199 O GLU A 46 3.137 -15.801 -9.790 1.00 40.79 O ATOM 200 CB GLU A 46 2.283 -16.753 -12.439 1.00 42.05 C ATOM 201 CG GLU A 46 2.726 -16.918 -13.888 1.00 45.00 C ATOM 202 CD GLU A 46 1.563 -16.768 -14.866 1.00 48.81 C ATOM 203 OE1 GLU A 46 0.464 -17.310 -14.585 1.00 50.56 O ATOM 204 OE2 GLU A 46 1.745 -16.102 -15.910 1.00 50.20 O ATOM 205 H GLU A 46 3.249 -14.193 -13.417 1.00 0.00 H ATOM 206 N MET A 47 3.911 -14.002 -10.912 1.00 40.62 N ATOM 207 CA MET A 47 4.923 -13.676 -9.924 1.00 40.55 C ATOM 208 C MET A 47 4.766 -12.237 -9.436 1.00 39.57 C ATOM 209 O MET A 47 4.665 -11.314 -10.244 1.00 39.42 O ATOM 210 CB MET A 47 6.309 -13.886 -10.521 1.00 41.00 C ATOM 211 CG MET A 47 7.379 -14.088 -9.476 1.00 43.63 C ATOM 212 SD MET A 47 9.024 -14.147 -10.198 1.00 49.73 S ATOM 213 CE MET A 47 9.076 -12.563 -11.060 1.00 49.65 C ATOM 214 H MET A 47 3.803 -13.391 -11.747 1.00 0.00 H ATOM 215 N PHE A 48 4.736 -12.055 -8.117 1.00 38.55 N ATOM 216 CA PHE A 48 4.482 -10.726 -7.519 1.00 38.04 C ATOM 217 C PHE A 48 5.272 -10.461 -6.236 1.00 37.53 C ATOM 218 O PHE A 48 5.871 -11.368 -5.662 1.00 37.25 O ATOM 219 CB PHE A 48 2.982 -10.538 -7.220 1.00 37.71 C ATOM 220 CG PHE A 48 2.092 -10.796 -8.394 1.00 37.23 C ATOM 221 CD1 PHE A 48 1.797 -9.780 -9.298 1.00 36.35 C ATOM 222 CD2 PHE A 48 1.545 -12.062 -8.602 1.00 36.45 C ATOM 223 CE1 PHE A 48 0.968 -10.027 -10.389 1.00 36.02 C ATOM 224 CE2 PHE A 48 0.723 -12.315 -9.695 1.00 36.02 C ATOM 225 CZ PHE A 48 0.428 -11.300 -10.582 1.00 35.35 C ATOM 226 H PHE A 48 4.896 -12.869 -7.490 1.00 0.00 H ATOM 227 N THR A 49 5.263 -9.211 -5.788 1.00 37.23 N ATOM 228 CA THR A 49 5.740 -8.886 -4.446 1.00 37.10 C ATOM 229 C THR A 49 4.533 -8.974 -3.539 1.00 36.56 C ATOM 230 O THR A 49 3.407 -9.021 -4.026 1.00 37.01 O ATOM 231 CB THR A 49 6.318 -7.469 -4.362 1.00 37.24 C ATOM 232 OG1 THR A 49 5.312 -6.529 -4.755 1.00 37.96 O ATOM 233 CG2 THR A 49 7.539 -7.317 -5.263 1.00 37.17 C ATOM 234 HG1 THR A 49 5.681 -5.612 -4.702 1.00 0.00 H ATOM 235 H THR A 49 4.910 -8.450 -6.403 1.00 0.00 H ATOM 236 N VAL A 50 4.757 -9.002 -2.230 1.00 36.00 N ATOM 237 CA VAL A 50 3.651 -8.966 -1.273 1.00 35.41 C ATOM 238 C VAL A 50 2.863 -7.659 -1.420 1.00 35.47 C ATOM 239 O VAL A 50 1.635 -7.657 -1.311 1.00 35.47 O ATOM 240 CB VAL A 50 4.140 -9.209 0.169 1.00 35.32 C ATOM 241 CG1 VAL A 50 3.016 -9.035 1.196 1.00 35.01 C ATOM 242 CG2 VAL A 50 4.723 -10.620 0.271 1.00 35.28 C ATOM 243 H VAL A 50 5.735 -9.050 -1.880 1.00 0.00 H ATOM 244 N LYS A 51 3.566 -6.560 -1.700 1.00 35.34 N ATOM 245 CA LYS A 51 2.913 -5.267 -1.923 1.00 35.13 C ATOM 246 C LYS A 51 1.966 -5.327 -3.114 1.00 34.51 C ATOM 247 O LYS A 51 0.855 -4.820 -3.038 1.00 34.08 O ATOM 248 CB LYS A 51 3.935 -4.155 -2.154 1.00 35.20 C ATOM 249 CG LYS A 51 3.311 -2.768 -2.181 1.00 36.47 C ATOM 250 CD LYS A 51 4.338 -1.696 -2.463 1.00 38.29 C ATOM 251 CE LYS A 51 3.997 -0.393 -1.734 1.00 39.46 C ATOM 252 NZ LYS A 51 4.481 -0.444 -0.320 1.00 40.38 N ATOM 253 HZ1 LYS A 51 4.024 -1.238 0.173 1.00 0.00 H ATOM 254 HZ2 LYS A 51 5.512 -0.577 -0.313 1.00 0.00 H ATOM 255 HZ3 LYS A 51 4.241 0.447 0.159 1.00 0.00 H ATOM 256 H LYS A 51 4.602 -6.622 -1.761 1.00 0.00 H ATOM 257 N GLU A 52 2.429 -5.940 -4.201 1.00 33.88 N ATOM 258 CA GLU A 52 1.648 -6.095 -5.417 1.00 33.65 C ATOM 259 C GLU A 52 0.381 -6.900 -5.147 1.00 33.52 C ATOM 260 O GLU A 52 -0.720 -6.501 -5.540 1.00 33.69 O ATOM 261 CB GLU A 52 2.482 -6.788 -6.497 1.00 33.64 C ATOM 262 CG GLU A 52 3.437 -5.867 -7.251 1.00 34.39 C ATOM 263 CD GLU A 52 4.181 -6.597 -8.361 1.00 35.05 C ATOM 264 OE1 GLU A 52 3.790 -6.446 -9.531 1.00 37.81 O ATOM 265 OE2 GLU A 52 5.133 -7.348 -8.080 1.00 34.86 O ATOM 266 H GLU A 52 3.394 -6.326 -4.179 1.00 0.00 H ATOM 267 N VAL A 53 0.552 -8.030 -4.467 1.00 32.99 N ATOM 268 CA VAL A 53 -0.553 -8.865 -4.038 1.00 32.36 C ATOM 269 C VAL A 53 -1.557 -8.066 -3.217 1.00 32.12 C ATOM 270 O VAL A 53 -2.760 -8.175 -3.433 1.00 32.52 O ATOM 271 CB VAL A 53 -0.050 -10.089 -3.227 1.00 32.44 C ATOM 272 CG1 VAL A 53 -1.218 -10.988 -2.799 1.00 32.33 C ATOM 273 CG2 VAL A 53 0.957 -10.893 -4.040 1.00 32.58 C ATOM 274 H VAL A 53 1.521 -8.328 -4.233 1.00 0.00 H ATOM 275 N MET A 54 -1.069 -7.270 -2.274 1.00 31.81 N ATOM 276 CA MET A 54 -1.950 -6.497 -1.403 1.00 31.95 C ATOM 277 C MET A 54 -2.708 -5.479 -2.234 1.00 31.93 C ATOM 278 O MET A 54 -3.916 -5.309 -2.081 1.00 32.07 O ATOM 279 CB MET A 54 -1.163 -5.789 -0.291 1.00 31.83 C ATOM 280 CG MET A 54 -0.722 -6.683 0.844 1.00 32.13 C ATOM 281 SD MET A 54 -2.070 -7.654 1.585 1.00 35.14 S ATOM 282 CE MET A 54 -3.079 -6.401 2.347 1.00 35.08 C ATOM 283 H MET A 54 -0.039 -7.195 -2.153 1.00 0.00 H ATOM 284 N HIS A 55 -1.986 -4.830 -3.138 1.00 31.86 N ATOM 285 CA HIS A 55 -2.552 -3.813 -3.991 1.00 31.87 C ATOM 286 C HIS A 55 -3.743 -4.355 -4.769 1.00 32.02 C ATOM 287 O HIS A 55 -4.803 -3.737 -4.795 1.00 32.51 O ATOM 288 CB HIS A 55 -1.513 -3.295 -4.984 1.00 31.84 C ATOM 289 CG HIS A 55 -2.107 -2.452 -6.065 1.00 31.62 C ATOM 290 ND1 HIS A 55 -2.645 -1.207 -5.819 1.00 32.04 N ATOM 291 CD2 HIS A 55 -2.287 -2.688 -7.384 1.00 31.96 C ATOM 292 CE1 HIS A 55 -3.120 -0.705 -6.944 1.00 32.67 C ATOM 293 NE2 HIS A 55 -2.912 -1.582 -7.910 1.00 32.90 N ATOM 294 H HIS A 55 -0.977 -5.062 -3.235 1.00 0.00 H ATOM 295 N TYR A 56 -3.557 -5.509 -5.395 1.00 31.48 N ATOM 296 CA TYR A 56 -4.573 -6.078 -6.254 1.00 31.36 C ATOM 297 C TYR A 56 -5.726 -6.699 -5.487 1.00 30.89 C ATOM 298 O TYR A 56 -6.858 -6.627 -5.937 1.00 30.87 O ATOM 299 CB TYR A 56 -3.945 -7.070 -7.229 1.00 31.72 C ATOM 300 CG TYR A 56 -3.243 -6.385 -8.359 1.00 32.57 C ATOM 301 CD1 TYR A 56 -3.955 -5.567 -9.237 1.00 34.04 C ATOM 302 CD2 TYR A 56 -1.869 -6.542 -8.556 1.00 34.49 C ATOM 303 CE1 TYR A 56 -3.323 -4.921 -10.297 1.00 36.47 C ATOM 304 CE2 TYR A 56 -1.214 -5.896 -9.624 1.00 36.34 C ATOM 305 CZ TYR A 56 -1.956 -5.087 -10.490 1.00 37.60 C ATOM 306 OH TYR A 56 -1.351 -4.439 -11.549 1.00 38.85 O ATOM 307 HH TYR A 56 -0.940 -5.108 -12.152 1.00 0.00 H ATOM 308 H TYR A 56 -2.659 -6.018 -5.265 1.00 0.00 H ATOM 309 N LEU A 57 -5.439 -7.297 -4.332 1.00 30.52 N ATOM 310 CA LEU A 57 -6.488 -7.736 -3.408 1.00 29.98 C ATOM 311 C LEU A 57 -7.374 -6.565 -3.001 1.00 29.85 C ATOM 312 O LEU A 57 -8.599 -6.654 -3.075 1.00 29.52 O ATOM 313 CB LEU A 57 -5.890 -8.387 -2.156 1.00 29.79 C ATOM 314 CG LEU A 57 -5.486 -9.855 -2.276 1.00 29.66 C ATOM 315 CD1 LEU A 57 -4.822 -10.324 -0.987 1.00 27.77 C ATOM 316 CD2 LEU A 57 -6.717 -10.725 -2.634 1.00 27.82 C ATOM 317 H LEU A 57 -4.443 -7.457 -4.079 1.00 0.00 H ATOM 318 N GLY A 58 -6.736 -5.475 -2.577 1.00 29.79 N ATOM 319 CA GLY A 58 -7.429 -4.250 -2.192 1.00 29.66 C ATOM 320 C GLY A 58 -8.218 -3.642 -3.334 1.00 29.65 C ATOM 321 O GLY A 58 -9.365 -3.244 -3.157 1.00 29.84 O ATOM 322 H GLY A 58 -5.698 -5.498 -2.518 1.00 0.00 H ATOM 323 N GLN A 59 -7.598 -3.579 -4.508 1.00 29.55 N ATOM 324 CA GLN A 59 -8.261 -3.114 -5.723 1.00 29.40 C ATOM 325 C GLN A 59 -9.488 -3.974 -6.005 1.00 29.31 C ATOM 326 O GLN A 59 -10.565 -3.453 -6.278 1.00 29.44 O ATOM 327 CB GLN A 59 -7.288 -3.175 -6.898 1.00 29.52 C ATOM 328 CG GLN A 59 -7.837 -2.703 -8.235 1.00 30.28 C ATOM 329 CD GLN A 59 -6.764 -2.021 -9.077 1.00 30.81 C ATOM 330 OE1 GLN A 59 -6.237 -0.965 -8.694 1.00 30.08 O ATOM 331 NE2 GLN A 59 -6.422 -2.627 -10.217 1.00 28.59 N ATOM 332 HE22 GLN A 59 -6.892 -3.511 -10.497 1.00 0.00 H ATOM 333 HE21 GLN A 59 -5.686 -2.214 -10.825 1.00 0.00 H ATOM 334 H GLN A 59 -6.602 -3.872 -4.563 1.00 0.00 H ATOM 335 N TYR A 60 -9.325 -5.288 -5.929 1.00 28.94 N ATOM 336 CA TYR A 60 -10.446 -6.195 -6.088 1.00 29.17 C ATOM 337 C TYR A 60 -11.592 -5.854 -5.130 1.00 29.46 C ATOM 338 O TYR A 60 -12.753 -5.774 -5.542 1.00 29.64 O ATOM 339 CB TYR A 60 -10.006 -7.653 -5.902 1.00 29.05 C ATOM 340 CG TYR A 60 -11.112 -8.637 -6.166 1.00 29.04 C ATOM 341 CD1 TYR A 60 -11.325 -9.142 -7.442 1.00 30.10 C ATOM 342 CD2 TYR A 60 -11.961 -9.046 -5.141 1.00 30.13 C ATOM 343 CE1 TYR A 60 -12.357 -10.037 -7.691 1.00 30.89 C ATOM 344 CE2 TYR A 60 -12.991 -9.938 -5.379 1.00 30.65 C ATOM 345 CZ TYR A 60 -13.182 -10.430 -6.657 1.00 30.91 C ATOM 346 OH TYR A 60 -14.202 -11.322 -6.894 1.00 32.32 O ATOM 347 HH TYR A 60 -15.068 -10.901 -6.662 1.00 0.00 H ATOM 348 H TYR A 60 -8.376 -5.675 -5.752 1.00 0.00 H ATOM 349 N ILE A 61 -11.265 -5.644 -3.860 1.00 29.33 N ATOM 350 CA ILE A 61 -12.281 -5.340 -2.858 1.00 29.75 C ATOM 351 C ILE A 61 -12.987 -4.030 -3.191 1.00 30.50 C ATOM 352 O ILE A 61 -14.204 -3.908 -3.052 1.00 30.71 O ATOM 353 CB ILE A 61 -11.683 -5.282 -1.443 1.00 29.21 C ATOM 354 CG1 ILE A 61 -11.260 -6.692 -1.010 1.00 27.99 C ATOM 355 CG2 ILE A 61 -12.683 -4.670 -0.470 1.00 28.90 C ATOM 356 CD1 ILE A 61 -10.369 -6.744 0.215 1.00 26.00 C ATOM 357 H ILE A 61 -10.266 -5.697 -3.575 1.00 0.00 H ATOM 358 N MET A 62 -12.208 -3.067 -3.657 1.00 31.37 N ATOM 359 CA MET A 62 -12.711 -1.738 -3.917 1.00 32.17 C ATOM 360 C MET A 62 -13.593 -1.702 -5.163 1.00 32.87 C ATOM 361 O MET A 62 -14.659 -1.094 -5.143 1.00 33.08 O ATOM 362 CB MET A 62 -11.546 -0.761 -4.029 1.00 32.26 C ATOM 363 CG MET A 62 -10.749 -0.592 -2.747 1.00 31.70 C ATOM 364 SD MET A 62 -11.718 -0.050 -1.336 1.00 31.79 S ATOM 365 CE MET A 62 -12.403 1.502 -1.940 1.00 30.70 C ATOM 366 H MET A 62 -11.205 -3.273 -3.841 1.00 0.00 H ATOM 367 N VAL A 63 -13.165 -2.375 -6.233 1.00 33.82 N ATOM 368 CA VAL A 63 -13.905 -2.344 -7.502 1.00 34.35 C ATOM 369 C VAL A 63 -15.154 -3.213 -7.442 1.00 34.75 C ATOM 370 O VAL A 63 -16.129 -2.947 -8.137 1.00 35.62 O ATOM 371 CB VAL A 63 -13.007 -2.677 -8.742 1.00 34.37 C ATOM 372 CG1 VAL A 63 -12.681 -4.175 -8.838 1.00 35.00 C ATOM 373 CG2 VAL A 63 -13.647 -2.176 -10.037 1.00 34.62 C ATOM 374 H VAL A 63 -12.290 -2.933 -6.167 1.00 0.00 H ATOM 375 N LYS A 64 -15.127 -4.250 -6.612 1.00 34.98 N ATOM 376 CA LYS A 64 -16.303 -5.089 -6.401 1.00 34.97 C ATOM 377 C LYS A 64 -17.164 -4.511 -5.275 1.00 35.44 C ATOM 378 O LYS A 64 -18.238 -5.046 -4.962 1.00 35.51 O ATOM 379 CB LYS A 64 -15.887 -6.529 -6.083 1.00 34.77 C ATOM 380 CG LYS A 64 -15.131 -7.223 -7.197 1.00 33.67 C ATOM 381 CD LYS A 64 -16.034 -7.463 -8.376 1.00 31.97 C ATOM 382 CE LYS A 64 -15.262 -7.977 -9.557 1.00 31.05 C ATOM 383 NZ LYS A 64 -16.166 -8.042 -10.721 1.00 29.09 N ATOM 384 HZ1 LYS A 64 -16.957 -8.683 -10.509 1.00 0.00 H ATOM 385 HZ2 LYS A 64 -16.534 -7.091 -10.926 1.00 0.00 H ATOM 386 HZ3 LYS A 64 -15.642 -8.397 -11.546 1.00 0.00 H ATOM 387 H LYS A 64 -14.248 -4.469 -6.101 1.00 0.00 H ATOM 388 N GLN A 65 -16.682 -3.412 -4.685 1.00 35.89 N ATOM 389 CA GLN A 65 -17.293 -2.783 -3.508 1.00 36.33 C ATOM 390 C GLN A 65 -17.811 -3.815 -2.527 1.00 35.97 C ATOM 391 O GLN A 65 -18.992 -3.812 -2.202 1.00 36.47 O ATOM 392 CB GLN A 65 -18.437 -1.848 -3.909 1.00 36.74 C ATOM 393 CG GLN A 65 -18.012 -0.455 -4.365 1.00 39.16 C ATOM 394 CD GLN A 65 -19.190 0.498 -4.488 1.00 41.71 C ATOM 395 OE1 GLN A 65 -20.338 0.127 -4.224 1.00 43.77 O ATOM 396 NE2 GLN A 65 -18.912 1.736 -4.889 1.00 42.53 N ATOM 397 HE22 GLN A 65 -17.930 2.006 -5.101 1.00 0.00 H ATOM 398 HE21 GLN A 65 -19.677 2.434 -4.991 1.00 0.00 H ATOM 399 H GLN A 65 -15.825 -2.978 -5.083 1.00 0.00 H ATOM 400 N LEU A 66 -16.941 -4.707 -2.069 1.00 35.61 N ATOM 401 CA LEU A 66 -17.351 -5.742 -1.116 1.00 35.34 C ATOM 402 C LEU A 66 -17.549 -5.205 0.304 1.00 35.68 C ATOM 403 O LEU A 66 -18.168 -5.856 1.142 1.00 36.40 O ATOM 404 CB LEU A 66 -16.363 -6.916 -1.114 1.00 34.84 C ATOM 405 CG LEU A 66 -16.119 -7.655 -2.433 1.00 32.57 C ATOM 406 CD1 LEU A 66 -15.096 -8.770 -2.232 1.00 30.75 C ATOM 407 CD2 LEU A 66 -17.413 -8.202 -3.000 1.00 31.18 C ATOM 408 H LEU A 66 -15.953 -4.671 -2.392 1.00 0.00 H ATOM 409 N TYR A 67 -17.033 -4.014 0.570 1.00 35.84 N ATOM 410 CA TYR A 67 -17.124 -3.415 1.900 1.00 35.83 C ATOM 411 C TYR A 67 -18.508 -2.812 2.158 1.00 36.16 C ATOM 412 O TYR A 67 -19.267 -2.496 1.218 1.00 36.26 O ATOM 413 CB TYR A 67 -16.038 -2.346 2.079 1.00 35.50 C ATOM 414 CG TYR A 67 -16.167 -1.207 1.094 1.00 35.51 C ATOM 415 CD1 TYR A 67 -16.876 -0.049 1.425 1.00 34.06 C ATOM 416 CD2 TYR A 67 -15.610 -1.298 -0.184 1.00 35.42 C ATOM 417 CE1 TYR A 67 -17.014 0.986 0.521 1.00 33.44 C ATOM 418 CE2 TYR A 67 -15.743 -0.257 -1.099 1.00 34.83 C ATOM 419 CZ TYR A 67 -16.445 0.880 -0.739 1.00 34.59 C ATOM 420 OH TYR A 67 -16.576 1.916 -1.642 1.00 35.35 O ATOM 421 HH TYR A 67 -17.102 2.647 -1.230 1.00 0.00 H ATOM 422 H TYR A 67 -16.550 -3.491 -0.188 1.00 0.00 H ATOM 423 N ASP A 68 -18.822 -2.653 3.440 1.00 36.21 N ATOM 424 CA ASP A 68 -20.048 -2.013 3.872 1.00 36.33 C ATOM 425 C ASP A 68 -19.843 -0.505 3.817 1.00 36.41 C ATOM 426 O ASP A 68 -18.942 0.041 4.473 1.00 36.23 O ATOM 427 CB ASP A 68 -20.400 -2.486 5.290 1.00 36.31 C ATOM 428 CG ASP A 68 -21.718 -1.909 5.815 1.00 37.19 C ATOM 429 OD1 ASP A 68 -22.086 -2.266 6.955 1.00 37.90 O ATOM 430 OD2 ASP A 68 -22.395 -1.120 5.110 1.00 37.70 O ATOM 431 H ASP A 68 -18.160 -3.002 4.162 1.00 0.00 H ATOM 432 N GLN A 69 -20.675 0.172 3.032 1.00 36.49 N ATOM 433 CA GLN A 69 -20.622 1.626 2.980 1.00 37.02 C ATOM 434 C GLN A 69 -20.713 2.250 4.374 1.00 36.78 C ATOM 435 O GLN A 69 -20.070 3.266 4.654 1.00 37.10 O ATOM 436 CB GLN A 69 -21.729 2.182 2.082 1.00 37.36 C ATOM 437 CG GLN A 69 -21.220 2.788 0.785 1.00 39.79 C ATOM 438 CD GLN A 69 -20.218 3.933 1.001 1.00 42.98 C ATOM 439 OE1 GLN A 69 -20.573 5.007 1.499 1.00 44.41 O ATOM 440 NE2 GLN A 69 -18.964 3.703 0.619 1.00 43.58 N ATOM 441 HE22 GLN A 69 -18.707 2.785 0.204 1.00 0.00 H ATOM 442 HE21 GLN A 69 -18.241 4.442 0.735 1.00 0.00 H ATOM 443 H GLN A 69 -21.369 -0.341 2.451 1.00 0.00 H ATOM 444 N GLN A 70 -21.503 1.626 5.242 1.00 36.47 N ATOM 445 CA GLN A 70 -21.776 2.149 6.577 1.00 36.15 C ATOM 446 C GLN A 70 -20.774 1.705 7.629 1.00 36.15 C ATOM 447 O GLN A 70 -20.787 2.206 8.749 1.00 36.19 O ATOM 448 CB GLN A 70 -23.197 1.781 7.011 1.00 35.99 C ATOM 449 CG GLN A 70 -24.286 2.466 6.218 1.00 35.86 C ATOM 450 CD GLN A 70 -23.959 3.923 5.929 1.00 36.50 C ATOM 451 OE1 GLN A 70 -23.587 4.677 6.835 1.00 37.21 O ATOM 452 NE2 GLN A 70 -24.098 4.325 4.667 1.00 34.34 N ATOM 453 HE22 GLN A 70 -24.414 3.653 3.939 1.00 0.00 H ATOM 454 HE21 GLN A 70 -23.890 5.311 4.409 1.00 0.00 H ATOM 455 H GLN A 70 -21.945 0.728 4.958 1.00 0.00 H ATOM 456 N GLU A 71 -19.926 0.746 7.277 1.00 36.33 N ATOM 457 CA GLU A 71 -18.862 0.291 8.164 1.00 36.51 C ATOM 458 C GLU A 71 -17.731 -0.191 7.275 1.00 36.77 C ATOM 459 O GLU A 71 -17.652 -1.367 6.916 1.00 36.33 O ATOM 460 CB GLU A 71 -19.361 -0.818 9.082 1.00 36.60 C ATOM 461 CG GLU A 71 -18.455 -1.091 10.266 1.00 37.18 C ATOM 462 CD GLU A 71 -19.064 -2.085 11.229 1.00 39.44 C ATOM 463 OE1 GLU A 71 -19.721 -3.042 10.755 1.00 39.60 O ATOM 464 OE2 GLU A 71 -18.892 -1.909 12.461 1.00 40.79 O ATOM 465 H GLU A 71 -20.024 0.306 6.340 1.00 0.00 H ATOM 466 N GLN A 72 -16.858 0.744 6.921 1.00 37.41 N ATOM 467 CA GLN A 72 -15.992 0.581 5.756 1.00 38.02 C ATOM 468 C GLN A 72 -14.742 -0.256 5.979 1.00 38.32 C ATOM 469 O GLN A 72 -14.022 -0.562 5.027 1.00 38.82 O ATOM 470 CB GLN A 72 -15.673 1.943 5.131 1.00 37.86 C ATOM 471 CG GLN A 72 -16.900 2.566 4.524 1.00 37.50 C ATOM 472 CD GLN A 72 -16.658 3.919 3.913 1.00 39.04 C ATOM 473 OE1 GLN A 72 -15.546 4.449 3.941 1.00 39.59 O ATOM 474 NE2 GLN A 72 -17.711 4.496 3.348 1.00 39.92 N ATOM 475 HE22 GLN A 72 -18.631 4.012 3.348 1.00 0.00 H ATOM 476 HE21 GLN A 72 -17.616 5.432 2.906 1.00 0.00 H ATOM 477 H GLN A 72 -16.789 1.614 7.487 1.00 0.00 H ATOM 478 N HIS A 73 -14.494 -0.625 7.230 1.00 38.63 N ATOM 479 CA HIS A 73 -13.406 -1.524 7.550 1.00 38.88 C ATOM 480 C HIS A 73 -13.889 -2.965 7.443 1.00 38.92 C ATOM 481 O HIS A 73 -13.090 -3.897 7.586 1.00 39.44 O ATOM 482 CB HIS A 73 -12.862 -1.250 8.953 1.00 39.22 C ATOM 483 CG HIS A 73 -13.833 -1.552 10.058 1.00 40.64 C ATOM 484 ND1 HIS A 73 -13.935 -2.799 10.643 1.00 41.54 N ATOM 485 CD2 HIS A 73 -14.730 -0.764 10.698 1.00 41.72 C ATOM 486 CE1 HIS A 73 -14.857 -2.768 11.591 1.00 41.97 C ATOM 487 NE2 HIS A 73 -15.353 -1.543 11.646 1.00 42.97 N ATOM 488 H HIS A 73 -15.095 -0.260 7.997 1.00 0.00 H ATOM 489 N MET A 74 -15.192 -3.140 7.206 1.00 38.27 N ATOM 490 CA MET A 74 -15.796 -4.469 7.093 1.00 37.91 C ATOM 491 C MET A 74 -15.991 -4.895 5.639 1.00 37.82 C ATOM 492 O MET A 74 -16.716 -4.252 4.881 1.00 36.92 O ATOM 493 CB MET A 74 -17.133 -4.533 7.841 1.00 37.73 C ATOM 494 CG MET A 74 -17.011 -4.609 9.348 1.00 37.64 C ATOM 495 SD MET A 74 -16.168 -6.114 9.885 1.00 38.55 S ATOM 496 CE MET A 74 -17.335 -7.383 9.377 1.00 37.31 C ATOM 497 H MET A 74 -15.799 -2.302 7.098 1.00 0.00 H ATOM 498 N VAL A 75 -15.337 -5.991 5.269 1.00 38.09 N ATOM 499 CA VAL A 75 -15.468 -6.557 3.942 1.00 38.69 C ATOM 500 C VAL A 75 -16.447 -7.732 3.973 1.00 39.07 C ATOM 501 O VAL A 75 -16.247 -8.694 4.721 1.00 39.18 O ATOM 502 CB VAL A 75 -14.099 -7.035 3.400 1.00 38.77 C ATOM 503 CG1 VAL A 75 -14.253 -7.721 2.030 1.00 38.67 C ATOM 504 CG2 VAL A 75 -13.123 -5.876 3.317 1.00 39.04 C ATOM 505 H VAL A 75 -14.710 -6.458 5.955 1.00 0.00 H ATOM 506 N TYR A 76 -17.494 -7.646 3.158 1.00 39.27 N ATOM 507 CA TYR A 76 -18.467 -8.723 3.025 1.00 39.92 C ATOM 508 C TYR A 76 -18.296 -9.405 1.680 1.00 40.59 C ATOM 509 O TYR A 76 -18.614 -8.843 0.622 1.00 40.77 O ATOM 510 CB TYR A 76 -19.889 -8.199 3.221 1.00 39.78 C ATOM 511 CG TYR A 76 -20.111 -7.767 4.639 1.00 39.84 C ATOM 512 CD1 TYR A 76 -19.768 -6.474 5.051 1.00 39.71 C ATOM 513 CD2 TYR A 76 -20.621 -8.657 5.588 1.00 39.37 C ATOM 514 CE1 TYR A 76 -19.943 -6.076 6.358 1.00 39.78 C ATOM 515 CE2 TYR A 76 -20.801 -8.262 6.907 1.00 39.17 C ATOM 516 CZ TYR A 76 -20.459 -6.971 7.274 1.00 39.83 C ATOM 517 OH TYR A 76 -20.627 -6.562 8.562 1.00 42.02 O ATOM 518 HH TYR A 76 -20.335 -5.620 8.649 1.00 0.00 H ATOM 519 H TYR A 76 -17.623 -6.780 2.596 1.00 0.00 H ATOM 520 N CYS A 77 -17.780 -10.625 1.734 1.00 41.24 N ATOM 521 CA CYS A 77 -17.298 -11.311 0.545 1.00 42.04 C ATOM 522 C CYS A 77 -17.892 -12.703 0.371 1.00 42.22 C ATOM 523 O CYS A 77 -17.457 -13.444 -0.494 1.00 42.50 O ATOM 524 CB CYS A 77 -15.780 -11.405 0.616 1.00 41.82 C ATOM 525 SG CYS A 77 -15.255 -12.029 2.210 1.00 43.20 S ATOM 526 H CYS A 77 -17.718 -11.106 2.654 1.00 0.00 H ATOM 527 N GLY A 78 -18.870 -13.061 1.199 1.00 42.83 N ATOM 528 CA GLY A 78 -19.610 -14.312 1.028 1.00 43.18 C ATOM 529 C GLY A 78 -20.231 -14.332 -0.351 1.00 43.63 C ATOM 530 O GLY A 78 -20.679 -13.299 -0.843 1.00 43.81 O ATOM 531 H GLY A 78 -19.116 -12.433 1.991 1.00 0.00 H ATOM 532 N GLY A 79 -20.232 -15.496 -0.994 1.00 44.06 N ATOM 533 CA GLY A 79 -20.698 -15.600 -2.383 1.00 44.62 C ATOM 534 C GLY A 79 -19.822 -14.840 -3.384 1.00 44.99 C ATOM 535 O GLY A 79 -20.292 -14.431 -4.460 1.00 44.97 O ATOM 536 H GLY A 79 -19.896 -16.349 -0.504 1.00 0.00 H ATOM 537 N ASP A 80 -18.553 -14.641 -3.020 1.00 44.84 N ATOM 538 CA ASP A 80 -17.559 -14.067 -3.919 1.00 44.66 C ATOM 539 C ASP A 80 -16.344 -14.988 -3.944 1.00 44.37 C ATOM 540 O ASP A 80 -16.168 -15.811 -3.037 1.00 44.33 O ATOM 541 CB ASP A 80 -17.194 -12.646 -3.482 1.00 44.90 C ATOM 542 CG ASP A 80 -16.200 -11.975 -4.419 1.00 46.22 C ATOM 543 OD1 ASP A 80 -16.620 -11.147 -5.256 1.00 47.17 O ATOM 544 OD2 ASP A 80 -14.993 -12.283 -4.329 1.00 47.97 O ATOM 545 H ASP A 80 -18.262 -14.906 -2.057 1.00 0.00 H ATOM 546 N LEU A 81 -15.529 -14.871 -4.995 1.00 43.98 N ATOM 547 CA LEU A 81 -14.295 -15.644 -5.099 1.00 43.62 C ATOM 548 C LEU A 81 -13.492 -15.465 -3.818 1.00 42.84 C ATOM 549 O LEU A 81 -12.997 -16.441 -3.249 1.00 42.80 O ATOM 550 CB LEU A 81 -13.438 -15.219 -6.312 1.00 43.92 C ATOM 551 CG LEU A 81 -13.814 -15.331 -7.807 1.00 44.78 C ATOM 552 CD1 LEU A 81 -14.653 -16.564 -8.172 1.00 45.61 C ATOM 553 CD2 LEU A 81 -14.471 -14.055 -8.320 1.00 45.37 C ATOM 554 H LEU A 81 -15.780 -14.212 -5.759 1.00 0.00 H ATOM 555 N LEU A 82 -13.392 -14.215 -3.364 1.00 41.84 N ATOM 556 CA LEU A 82 -12.577 -13.869 -2.200 1.00 41.13 C ATOM 557 C LEU A 82 -13.091 -14.526 -0.916 1.00 41.02 C ATOM 558 O LEU A 82 -12.299 -14.992 -0.093 1.00 40.63 O ATOM 559 CB LEU A 82 -12.465 -12.350 -2.043 1.00 40.69 C ATOM 560 CG LEU A 82 -11.582 -11.853 -0.890 1.00 39.89 C ATOM 561 CD1 LEU A 82 -10.131 -12.276 -1.053 1.00 37.81 C ATOM 562 CD2 LEU A 82 -11.690 -10.356 -0.756 1.00 39.25 C ATOM 563 H LEU A 82 -13.912 -13.460 -3.855 1.00 0.00 H ATOM 564 N GLY A 83 -14.416 -14.573 -0.769 1.00 41.03 N ATOM 565 CA GLY A 83 -15.067 -15.328 0.294 1.00 40.84 C ATOM 566 C GLY A 83 -14.619 -16.773 0.308 1.00 41.01 C ATOM 567 O GLY A 83 -14.251 -17.298 1.351 1.00 40.78 O ATOM 568 H GLY A 83 -15.010 -14.048 -1.442 1.00 0.00 H ATOM 569 N GLU A 84 -14.634 -17.414 -0.855 1.00 41.62 N ATOM 570 CA GLU A 84 -14.181 -18.803 -0.960 1.00 42.52 C ATOM 571 C GLU A 84 -12.719 -18.952 -0.603 1.00 42.27 C ATOM 572 O GLU A 84 -12.352 -19.854 0.157 1.00 42.23 O ATOM 573 CB GLU A 84 -14.438 -19.375 -2.355 1.00 42.79 C ATOM 574 CG GLU A 84 -15.662 -20.287 -2.419 1.00 46.05 C ATOM 575 CD GLU A 84 -16.965 -19.520 -2.612 1.00 48.93 C ATOM 576 OE1 GLU A 84 -17.654 -19.795 -3.622 1.00 50.52 O ATOM 577 OE2 GLU A 84 -17.298 -18.645 -1.771 1.00 49.95 O ATOM 578 H GLU A 84 -14.973 -16.921 -1.706 1.00 0.00 H ATOM 579 N LEU A 85 -11.901 -18.054 -1.154 1.00 42.09 N ATOM 580 CA LEU A 85 -10.468 -18.016 -0.893 1.00 41.83 C ATOM 581 C LEU A 85 -10.167 -17.868 0.592 1.00 41.72 C ATOM 582 O LEU A 85 -9.336 -18.594 1.131 1.00 41.76 O ATOM 583 CB LEU A 85 -9.809 -16.866 -1.659 1.00 41.58 C ATOM 584 CG LEU A 85 -8.411 -17.064 -2.268 1.00 41.45 C ATOM 585 CD1 LEU A 85 -7.662 -15.747 -2.255 1.00 39.94 C ATOM 586 CD2 LEU A 85 -7.574 -18.167 -1.604 1.00 40.22 C ATOM 587 H LEU A 85 -12.305 -17.347 -1.801 1.00 0.00 H ATOM 588 N LEU A 86 -10.839 -16.925 1.245 1.00 41.95 N ATOM 589 CA LEU A 86 -10.605 -16.656 2.671 1.00 42.13 C ATOM 590 C LEU A 86 -11.324 -17.626 3.607 1.00 42.43 C ATOM 591 O LEU A 86 -10.939 -17.769 4.770 1.00 42.66 O ATOM 592 CB LEU A 86 -11.009 -15.228 3.018 1.00 41.70 C ATOM 593 CG LEU A 86 -10.268 -14.091 2.318 1.00 41.44 C ATOM 594 CD1 LEU A 86 -10.954 -12.778 2.660 1.00 39.96 C ATOM 595 CD2 LEU A 86 -8.809 -14.050 2.709 1.00 40.19 C ATOM 596 H LEU A 86 -11.549 -16.363 0.733 1.00 0.00 H ATOM 597 N GLY A 87 -12.361 -18.288 3.097 1.00 42.72 N ATOM 598 CA GLY A 87 -13.198 -19.156 3.912 1.00 43.35 C ATOM 599 C GLY A 87 -13.931 -18.345 4.960 1.00 43.94 C ATOM 600 O GLY A 87 -13.990 -18.733 6.126 1.00 44.28 O ATOM 601 H GLY A 87 -12.579 -18.181 2.086 1.00 0.00 H ATOM 602 N ARG A 88 -14.470 -17.201 4.547 1.00 44.26 N ATOM 603 CA ARG A 88 -15.224 -16.328 5.437 1.00 44.55 C ATOM 604 C ARG A 88 -16.305 -15.589 4.699 1.00 44.54 C ATOM 605 O ARG A 88 -16.187 -15.318 3.506 1.00 44.59 O ATOM 606 CB ARG A 88 -14.302 -15.325 6.113 1.00 44.87 C ATOM 607 CG ARG A 88 -13.819 -15.795 7.461 1.00 45.53 C ATOM 608 CD ARG A 88 -12.520 -15.147 7.786 1.00 46.73 C ATOM 609 NE ARG A 88 -12.324 -15.054 9.221 1.00 48.92 N ATOM 610 CZ ARG A 88 -12.890 -14.131 9.997 1.00 51.15 C ATOM 611 NH1 ARG A 88 -12.637 -14.124 11.303 1.00 52.67 N ATOM 612 NH2 ARG A 88 -13.709 -13.215 9.481 1.00 51.21 N ATOM 613 HE ARG A 88 -11.701 -15.754 9.673 1.00 0.00 H ATOM 614 HH12 ARG A 88 -13.076 -13.406 11.914 1.00 0.00 H ATOM 615 HH11 ARG A 88 -12.000 -14.837 11.713 1.00 0.00 H ATOM 616 HH22 ARG A 88 -14.144 -12.500 10.098 1.00 0.00 H ATOM 617 HH21 ARG A 88 -13.913 -13.215 8.461 1.00 0.00 H ATOM 618 H ARG A 88 -14.349 -16.920 3.553 1.00 0.00 H ATOM 619 N GLN A 89 -17.368 -15.268 5.421 1.00 44.86 N ATOM 620 CA GLN A 89 -18.457 -14.480 4.861 1.00 45.08 C ATOM 621 C GLN A 89 -18.079 -13.014 4.913 1.00 44.49 C ATOM 622 O GLN A 89 -18.344 -12.277 3.970 1.00 44.71 O ATOM 623 CB GLN A 89 -19.766 -14.734 5.622 1.00 45.33 C ATOM 624 CG GLN A 89 -20.268 -16.182 5.539 1.00 47.05 C ATOM 625 CD GLN A 89 -20.423 -16.685 4.105 1.00 49.37 C ATOM 626 OE1 GLN A 89 -19.734 -17.623 3.686 1.00 50.89 O ATOM 627 NE2 GLN A 89 -21.323 -16.058 3.346 1.00 49.94 N ATOM 628 HE22 GLN A 89 -21.880 -15.274 3.741 1.00 0.00 H ATOM 629 HE21 GLN A 89 -21.467 -16.353 2.359 1.00 0.00 H ATOM 630 H GLN A 89 -17.426 -15.586 6.410 1.00 0.00 H ATOM 631 N SER A 90 -17.444 -12.617 6.016 1.00 43.99 N ATOM 632 CA SER A 90 -17.027 -11.240 6.251 1.00 43.78 C ATOM 633 C SER A 90 -15.722 -11.195 7.024 1.00 43.62 C ATOM 634 O SER A 90 -15.318 -12.190 7.621 1.00 43.83 O ATOM 635 CB SER A 90 -18.085 -10.500 7.060 1.00 43.75 C ATOM 636 OG SER A 90 -18.023 -10.873 8.421 1.00 43.68 O ATOM 637 HG SER A 90 -18.717 -10.382 8.928 1.00 0.00 H ATOM 638 H SER A 90 -17.235 -13.327 6.747 1.00 0.00 H ATOM 639 N PHE A 91 -15.072 -10.037 7.025 1.00 43.36 N ATOM 640 CA PHE A 91 -13.877 -9.829 7.847 1.00 43.37 C ATOM 641 C PHE A 91 -13.563 -8.347 7.948 1.00 43.34 C ATOM 642 O PHE A 91 -14.001 -7.553 7.116 1.00 42.96 O ATOM 643 CB PHE A 91 -12.658 -10.616 7.314 1.00 43.34 C ATOM 644 CG PHE A 91 -12.066 -10.050 6.053 1.00 42.86 C ATOM 645 CD1 PHE A 91 -10.975 -9.187 6.111 1.00 43.18 C ATOM 646 CD2 PHE A 91 -12.603 -10.373 4.810 1.00 42.94 C ATOM 647 CE1 PHE A 91 -10.428 -8.646 4.949 1.00 43.43 C ATOM 648 CE2 PHE A 91 -12.067 -9.837 3.641 1.00 43.42 C ATOM 649 CZ PHE A 91 -10.972 -8.974 3.713 1.00 43.41 C ATOM 650 H PHE A 91 -15.419 -9.259 6.428 1.00 0.00 H ATOM 651 N SER A 92 -12.805 -7.987 8.978 1.00 43.74 N ATOM 652 CA SER A 92 -12.376 -6.617 9.172 1.00 44.28 C ATOM 653 C SER A 92 -10.971 -6.444 8.644 1.00 44.91 C ATOM 654 O SER A 92 -10.078 -7.235 8.970 1.00 44.83 O ATOM 655 CB SER A 92 -12.412 -6.236 10.653 1.00 44.28 C ATOM 656 OG SER A 92 -11.745 -5.001 10.875 1.00 43.56 O ATOM 657 HG SER A 92 -12.190 -4.288 10.351 1.00 0.00 H ATOM 658 H SER A 92 -12.511 -8.710 9.665 1.00 0.00 H ATOM 659 N VAL A 93 -10.780 -5.397 7.842 1.00 45.71 N ATOM 660 CA VAL A 93 -9.451 -5.038 7.348 1.00 46.50 C ATOM 661 C VAL A 93 -8.566 -4.588 8.514 1.00 47.16 C ATOM 662 O VAL A 93 -7.338 -4.694 8.438 1.00 47.71 O ATOM 663 CB VAL A 93 -9.499 -3.959 6.233 1.00 46.50 C ATOM 664 CG1 VAL A 93 -10.277 -4.457 5.014 1.00 46.23 C ATOM 665 CG2 VAL A 93 -10.079 -2.644 6.747 1.00 47.16 C ATOM 666 H VAL A 93 -11.598 -4.820 7.560 1.00 0.00 H ATOM 667 N LYS A 94 -9.205 -4.102 9.586 1.00 47.60 N ATOM 668 CA LYS A 94 -8.534 -3.748 10.848 1.00 48.01 C ATOM 669 C LYS A 94 -7.957 -4.985 11.561 1.00 48.11 C ATOM 670 O LYS A 94 -7.014 -4.875 12.352 1.00 48.23 O ATOM 671 CB LYS A 94 -9.517 -3.054 11.807 1.00 48.05 C ATOM 672 CG LYS A 94 -9.796 -1.576 11.557 1.00 48.83 C ATOM 673 CD LYS A 94 -10.774 -1.041 12.618 1.00 49.81 C ATOM 674 CE LYS A 94 -10.564 0.447 12.920 1.00 50.22 C ATOM 675 NZ LYS A 94 -9.322 0.712 13.723 1.00 50.79 N ATOM 676 HZ1 LYS A 94 -9.384 0.210 14.632 1.00 0.00 H ATOM 677 HZ2 LYS A 94 -8.491 0.375 13.196 1.00 0.00 H ATOM 678 HZ3 LYS A 94 -9.234 1.734 13.896 1.00 0.00 H ATOM 679 H LYS A 94 -10.234 -3.967 9.524 1.00 0.00 H ATOM 680 N ASP A 95 -8.542 -6.153 11.303 1.00 48.04 N ATOM 681 CA ASP A 95 -8.190 -7.362 12.045 1.00 47.89 C ATOM 682 C ASP A 95 -7.997 -8.512 11.064 1.00 46.80 C ATOM 683 O ASP A 95 -8.863 -9.389 10.928 1.00 46.92 O ATOM 684 CB ASP A 95 -9.255 -7.670 13.112 1.00 48.57 C ATOM 685 CG ASP A 95 -8.807 -8.739 14.110 1.00 50.43 C ATOM 686 OD1 ASP A 95 -8.501 -8.391 15.281 1.00 52.24 O ATOM 687 OD2 ASP A 95 -8.770 -9.930 13.722 1.00 53.10 O ATOM 688 H ASP A 95 -9.265 -6.206 10.557 1.00 0.00 H ATOM 689 N PRO A 96 -6.844 -8.510 10.381 1.00 45.66 N ATOM 690 CA PRO A 96 -6.618 -9.363 9.243 1.00 44.61 C ATOM 691 C PRO A 96 -5.724 -10.558 9.567 1.00 43.52 C ATOM 692 O PRO A 96 -4.667 -10.722 8.970 1.00 43.74 O ATOM 693 CB PRO A 96 -5.917 -8.415 8.263 1.00 44.88 C ATOM 694 CG PRO A 96 -5.199 -7.377 9.179 1.00 45.12 C ATOM 695 CD PRO A 96 -5.698 -7.609 10.592 1.00 45.70 C ATOM 696 N SER A 97 -6.139 -11.388 10.513 1.00 42.04 N ATOM 697 CA SER A 97 -5.596 -12.736 10.564 1.00 40.53 C ATOM 698 C SER A 97 -6.254 -13.601 9.452 1.00 39.33 C ATOM 699 O SER A 97 -5.607 -14.504 8.913 1.00 39.08 O ATOM 700 CB SER A 97 -5.698 -13.362 11.976 1.00 40.78 C ATOM 701 OG SER A 97 -6.918 -14.070 12.194 1.00 40.97 O ATOM 702 HG SER A 97 -6.922 -14.445 13.110 1.00 0.00 H ATOM 703 H SER A 97 -6.845 -11.079 11.211 1.00 0.00 H ATOM 704 N PRO A 98 -7.531 -13.316 9.089 1.00 38.02 N ATOM 705 CA PRO A 98 -8.109 -14.013 7.929 1.00 37.01 C ATOM 706 C PRO A 98 -7.256 -13.814 6.680 1.00 36.02 C ATOM 707 O PRO A 98 -6.891 -14.784 6.029 1.00 35.89 O ATOM 708 CB PRO A 98 -9.461 -13.317 7.732 1.00 37.10 C ATOM 709 CG PRO A 98 -9.799 -12.747 9.049 1.00 37.58 C ATOM 710 CD PRO A 98 -8.520 -12.449 9.759 1.00 37.72 C ATOM 711 N LEU A 99 -6.943 -12.558 6.367 1.00 34.95 N ATOM 712 CA LEU A 99 -6.113 -12.216 5.216 1.00 34.14 C ATOM 713 C LEU A 99 -4.733 -12.886 5.239 1.00 33.38 C ATOM 714 O LEU A 99 -4.284 -13.425 4.240 1.00 33.56 O ATOM 715 CB LEU A 99 -5.962 -10.697 5.106 1.00 33.90 C ATOM 716 CG LEU A 99 -4.913 -10.193 4.111 1.00 33.82 C ATOM 717 CD1 LEU A 99 -5.350 -10.458 2.668 1.00 33.65 C ATOM 718 CD2 LEU A 99 -4.590 -8.724 4.340 1.00 32.81 C ATOM 719 H LEU A 99 -7.305 -11.789 6.967 1.00 0.00 H ATOM 720 N TYR A 100 -4.067 -12.858 6.379 1.00 32.83 N ATOM 721 CA TYR A 100 -2.690 -13.329 6.450 1.00 32.42 C ATOM 722 C TYR A 100 -2.569 -14.845 6.454 1.00 31.85 C ATOM 723 O TYR A 100 -1.570 -15.390 5.987 1.00 31.20 O ATOM 724 CB TYR A 100 -1.993 -12.729 7.665 1.00 32.62 C ATOM 725 CG TYR A 100 -1.588 -11.298 7.470 1.00 33.69 C ATOM 726 CD1 TYR A 100 -2.089 -10.296 8.293 1.00 35.31 C ATOM 727 CD2 TYR A 100 -0.688 -10.942 6.469 1.00 34.91 C ATOM 728 CE1 TYR A 100 -1.710 -8.967 8.128 1.00 36.17 C ATOM 729 CE2 TYR A 100 -0.307 -9.621 6.292 1.00 35.74 C ATOM 730 CZ TYR A 100 -0.819 -8.641 7.126 1.00 36.38 C ATOM 731 OH TYR A 100 -0.431 -7.335 6.959 1.00 37.52 O ATOM 732 HH TYR A 100 -0.886 -6.768 7.631 1.00 0.00 H ATOM 733 H TYR A 100 -4.531 -12.495 7.236 1.00 0.00 H ATOM 734 N ASP A 101 -3.589 -15.509 7.000 1.00 31.61 N ATOM 735 CA ASP A 101 -3.727 -16.959 6.908 1.00 31.34 C ATOM 736 C ASP A 101 -3.834 -17.378 5.456 1.00 30.40 C ATOM 737 O ASP A 101 -3.141 -18.293 5.009 1.00 30.12 O ATOM 738 CB ASP A 101 -4.954 -17.442 7.691 1.00 31.78 C ATOM 739 CG ASP A 101 -4.805 -17.245 9.200 1.00 34.62 C ATOM 740 OD1 ASP A 101 -3.738 -16.759 9.654 1.00 37.09 O ATOM 741 OD2 ASP A 101 -5.766 -17.561 9.942 1.00 38.18 O ATOM 742 H ASP A 101 -4.316 -14.971 7.513 1.00 0.00 H ATOM 743 N MET A 102 -4.693 -16.686 4.720 1.00 29.65 N ATOM 744 CA MET A 102 -4.885 -16.964 3.309 1.00 29.44 C ATOM 745 C MET A 102 -3.573 -16.765 2.551 1.00 29.29 C ATOM 746 O MET A 102 -3.223 -17.583 1.707 1.00 28.99 O ATOM 747 CB MET A 102 -6.016 -16.098 2.733 1.00 29.51 C ATOM 748 CG MET A 102 -6.293 -16.317 1.251 1.00 29.59 C ATOM 749 SD MET A 102 -5.126 -15.381 0.242 1.00 31.95 S ATOM 750 CE MET A 102 -5.890 -13.761 0.338 1.00 32.11 C ATOM 751 H MET A 102 -5.243 -15.924 5.166 1.00 0.00 H ATOM 752 N LEU A 103 -2.846 -15.693 2.871 1.00 29.13 N ATOM 753 CA LEU A 103 -1.585 -15.397 2.188 1.00 29.13 C ATOM 754 C LEU A 103 -0.485 -16.384 2.556 1.00 29.33 C ATOM 755 O LEU A 103 0.321 -16.773 1.706 1.00 29.60 O ATOM 756 CB LEU A 103 -1.145 -13.954 2.431 1.00 28.81 C ATOM 757 CG LEU A 103 -2.066 -12.877 1.839 1.00 29.27 C ATOM 758 CD1 LEU A 103 -1.502 -11.496 2.130 1.00 28.12 C ATOM 759 CD2 LEU A 103 -2.313 -13.060 0.323 1.00 28.41 C ATOM 760 H LEU A 103 -3.182 -15.055 3.620 1.00 0.00 H ATOM 761 N ARG A 104 -0.463 -16.799 3.816 1.00 29.49 N ATOM 762 CA ARG A 104 0.455 -17.834 4.265 1.00 30.20 C ATOM 763 C ARG A 104 0.264 -19.083 3.423 1.00 30.48 C ATOM 764 O ARG A 104 1.230 -19.705 3.004 1.00 30.61 O ATOM 765 CB ARG A 104 0.218 -18.155 5.747 1.00 30.10 C ATOM 766 CG ARG A 104 0.944 -19.398 6.242 1.00 31.58 C ATOM 767 CD ARG A 104 2.448 -19.238 6.108 1.00 33.64 C ATOM 768 NE ARG A 104 3.184 -20.447 6.471 1.00 35.76 N ATOM 769 CZ ARG A 104 3.479 -21.444 5.638 1.00 36.66 C ATOM 770 NH1 ARG A 104 4.164 -22.492 6.092 1.00 36.04 N ATOM 771 NH2 ARG A 104 3.097 -21.401 4.360 1.00 36.65 N ATOM 772 HE ARG A 104 3.503 -20.536 7.457 1.00 0.00 H ATOM 773 HH12 ARG A 104 4.400 -23.276 5.451 1.00 0.00 H ATOM 774 HH11 ARG A 104 4.463 -22.526 7.088 1.00 0.00 H ATOM 775 HH22 ARG A 104 3.334 -22.186 3.720 1.00 0.00 H ATOM 776 HH21 ARG A 104 2.563 -20.583 4.004 1.00 0.00 H ATOM 777 H ARG A 104 -1.120 -16.373 4.501 1.00 0.00 H ATOM 778 N LYS A 105 -0.998 -19.430 3.185 1.00 31.26 N ATOM 779 CA LYS A 105 -1.367 -20.613 2.419 1.00 32.25 C ATOM 780 C LYS A 105 -1.339 -20.432 0.894 1.00 32.04 C ATOM 781 O LYS A 105 -1.217 -21.411 0.163 1.00 32.21 O ATOM 782 CB LYS A 105 -2.748 -21.126 2.870 1.00 32.66 C ATOM 783 CG LYS A 105 -2.776 -21.590 4.337 1.00 35.14 C ATOM 784 CD LYS A 105 -3.995 -22.472 4.646 1.00 38.64 C ATOM 785 CE LYS A 105 -5.132 -21.679 5.284 1.00 40.50 C ATOM 786 NZ LYS A 105 -4.825 -21.285 6.707 1.00 42.54 N ATOM 787 HZ1 LYS A 105 -4.669 -22.141 7.276 1.00 0.00 H ATOM 788 HZ2 LYS A 105 -3.969 -20.694 6.725 1.00 0.00 H ATOM 789 HZ3 LYS A 105 -5.626 -20.749 7.097 1.00 0.00 H ATOM 790 H LYS A 105 -1.757 -18.828 3.564 1.00 0.00 H ATOM 791 N ASN A 106 -1.433 -19.197 0.414 1.00 31.90 N ATOM 792 CA ASN A 106 -1.593 -18.964 -1.017 1.00 31.98 C ATOM 793 C ASN A 106 -0.419 -18.314 -1.743 1.00 32.43 C ATOM 794 O ASN A 106 -0.476 -18.124 -2.960 1.00 32.44 O ATOM 795 CB ASN A 106 -2.885 -18.203 -1.298 1.00 31.78 C ATOM 796 CG ASN A 106 -4.121 -19.066 -1.115 1.00 32.32 C ATOM 797 OD1 ASN A 106 -4.591 -19.696 -2.064 1.00 32.93 O ATOM 798 ND2 ASN A 106 -4.646 -19.116 0.111 1.00 31.12 N ATOM 799 HD22 ASN A 106 -4.217 -18.568 0.883 1.00 0.00 H ATOM 800 HD21 ASN A 106 -5.484 -19.703 0.294 1.00 0.00 H ATOM 801 H ASN A 106 -1.392 -18.387 1.066 1.00 0.00 H ATOM 802 N LEU A 107 0.634 -17.954 -1.013 1.00 32.70 N ATOM 803 CA LEU A 107 1.824 -17.380 -1.653 1.00 33.07 C ATOM 804 C LEU A 107 2.980 -18.360 -1.558 1.00 33.42 C ATOM 805 O LEU A 107 3.355 -18.792 -0.466 1.00 33.17 O ATOM 806 CB LEU A 107 2.220 -16.042 -1.025 1.00 32.68 C ATOM 807 CG LEU A 107 1.227 -14.877 -0.992 1.00 32.80 C ATOM 808 CD1 LEU A 107 1.898 -13.685 -0.304 1.00 32.18 C ATOM 809 CD2 LEU A 107 0.719 -14.484 -2.376 1.00 31.98 C ATOM 810 H LEU A 107 0.614 -18.080 0.019 1.00 0.00 H ATOM 811 N VAL A 108 3.518 -18.733 -2.710 1.00 34.19 N ATOM 812 CA VAL A 108 4.641 -19.650 -2.760 1.00 35.07 C ATOM 813 C VAL A 108 5.905 -18.854 -3.036 1.00 36.17 C ATOM 814 O VAL A 108 5.974 -18.079 -3.987 1.00 36.26 O ATOM 815 CB VAL A 108 4.432 -20.776 -3.791 1.00 34.88 C ATOM 816 CG1 VAL A 108 5.633 -21.730 -3.812 1.00 34.41 C ATOM 817 CG2 VAL A 108 3.177 -21.547 -3.454 1.00 34.91 C ATOM 818 H VAL A 108 3.126 -18.360 -3.598 1.00 0.00 H ATOM 819 N THR A 109 6.892 -19.057 -2.175 1.00 37.62 N ATOM 820 CA THR A 109 8.145 -18.326 -2.198 1.00 39.42 C ATOM 821 C THR A 109 9.252 -19.144 -2.868 1.00 40.66 C ATOM 822 O THR A 109 9.181 -20.378 -2.920 1.00 40.79 O ATOM 823 CB THR A 109 8.566 -17.979 -0.756 1.00 39.09 C ATOM 824 OG1 THR A 109 9.490 -16.889 -0.767 1.00 41.33 O ATOM 825 CG2 THR A 109 9.199 -19.176 -0.067 1.00 39.00 C ATOM 826 HG1 THR A 109 9.755 -16.673 0.162 1.00 0.00 H ATOM 827 H THR A 109 6.761 -19.782 -1.441 1.00 0.00 H ATOM 828 N LEU A 110 10.263 -18.444 -3.384 1.00 42.44 N ATOM 829 CA LEU A 110 11.530 -19.054 -3.840 1.00 43.71 C ATOM 830 C LEU A 110 11.324 -20.419 -4.507 1.00 44.34 C ATOM 831 O LEU A 110 12.284 -21.115 -4.856 1.00 45.41 O ATOM 832 CB LEU A 110 12.565 -19.127 -2.683 1.00 43.96 C ATOM 833 CG LEU A 110 12.361 -20.018 -1.436 1.00 44.94 C ATOM 834 CD1 LEU A 110 12.915 -21.439 -1.629 1.00 46.06 C ATOM 835 CD2 LEU A 110 12.973 -19.381 -0.182 1.00 45.36 C ATOM 836 H LEU A 110 10.154 -17.413 -3.470 1.00 0.00 H TER 837 LEU A 110 HETATM 838 O HOH 1 -1.566 -18.539 -14.630 1.00 44.09 O HETATM 839 O HOH 2 -7.335 -11.461 15.076 1.00 43.10 O HETATM 840 O HOH 3 -1.874 -15.139 10.044 1.00 34.92 O HETATM 841 O HOH 4 7.447 -9.444 -1.013 1.00 33.22 O HETATM 842 O HOH 5 -4.713 -7.099 -16.889 1.00 47.02 O HETATM 843 O HOH 6 -20.992 -4.018 8.676 1.00 22.54 O HETATM 844 O HOH 7 -18.501 -9.590 -6.270 1.00 38.85 O HETATM 845 O HOH 8 -6.054 -21.899 -1.918 1.00 35.81 O HETATM 846 O HOH 9 -19.953 5.278 6.374 1.00 46.61 O HETATM 847 O HOH 10 1.594 -17.960 -9.626 1.00 26.58 O HETATM 848 O HOH 11 -17.294 -0.387 13.968 1.00 56.62 O HETATM 849 O HOH 12 -19.480 -7.063 -6.211 1.00 35.99 O HETATM 850 O HOH 13 -9.014 -21.350 -11.348 1.00 38.13 O HETATM 851 O HOH 14 -25.356 2.662 2.888 1.00 25.88 O HETATM 852 O HOH 15 -0.004 -2.739 -1.472 1.00 35.63 O HETATM 853 O HOH 16 -21.146 -4.498 -0.634 1.00 35.26 O HETATM 854 O HOH 17 -21.176 -4.667 12.535 1.00 45.56 O HETATM 855 O HOH 18 4.321 -21.093 8.983 1.00 46.52 O HETATM 856 O HOH 19 0.457 -6.958 -12.960 1.00 35.08 O HETATM 857 O HOH 20 -5.528 -1.441 -3.117 1.00 31.94 O HETATM 858 O HOH 21 -20.691 -6.837 -0.296 1.00 37.86 O HETATM 859 O HOH 22 -1.699 -12.053 -17.207 1.00 55.59 O HETATM 860 O HOH 23 5.798 -3.709 -6.090 1.00 55.10 O HETATM 861 O HOH 24 6.655 -20.930 0.362 1.00 44.86 O HETATM 862 O HOH 25 4.190 -24.768 3.838 1.00 44.36 O HETATM 863 O HOH 26 -15.198 1.740 9.499 1.00 51.06 O HETATM 864 O HOH 27 -20.729 2.228 -1.652 1.00 49.89 O HETATM 865 O HOH 28 13.386 -10.191 0.173 1.00 56.90 O HETATM 866 O HOH 29 -17.841 -15.835 8.625 1.00 39.70 O HETATM 867 O HOH 30 -12.345 3.247 5.096 1.00 61.59 O HETATM 868 O HOH 31 -25.155 7.551 7.509 1.00 44.61 O HETATM 869 O HOH 32 -16.923 3.687 8.548 1.00 37.33 O HETATM 870 O HOH 33 9.838 -17.419 -6.571 1.00 48.97 O HETATM 871 O HOH 34 1.093 -23.903 3.287 1.00 51.21 O HETATM 872 O HOH 35 3.389 2.780 -0.399 1.00 56.29 O HETATM 873 O HOH 36 5.392 -13.310 -14.110 1.00 29.58 O HETATM 874 O HOH 37 -17.758 -5.121 13.169 1.00 49.33 O HETATM 875 O HOH 38 -10.400 1.382 6.465 1.00 43.64 O HETATM 876 O HOH 39 -0.469 0.094 4.267 1.00 52.52 O HETATM 877 O HOH 40 1.562 -3.022 -9.475 1.00 47.85 O HETATM 878 O HOH 41 -7.427 -19.387 4.472 1.00 37.06 O HETATM 879 O HOH 42 -2.538 -1.443 7.372 1.00 41.90 O HETATM 880 O HOH 43 2.323 -25.917 4.936 1.00 51.69 O HETATM 881 O HOH 44 0.476 -0.115 -3.242 1.00 40.77 O HETATM 882 O HOH 45 -4.722 0.782 1.668 1.00 38.92 O HETATM 883 O HOH 46 -21.475 -8.087 -2.778 1.00 42.41 O HETATM 884 C1 HRE A 47 -9.617 1.647 2.502 1.00 0.04 C HETATM 885 N2 HRE A 47 -10.661 2.448 2.232 1.00 -0.28 N HETATM 886 C3 HRE A 47 -11.918 1.976 2.169 1.00 0.17 C HETATM 887 N4 HRE A 47 -12.143 0.655 2.386 1.00 -0.23 N HETATM 888 C5 HRE A 47 -11.136 -0.209 2.656 1.00 0.21 C HETATM 889 C6 HRE A 47 -9.832 0.292 2.722 1.00 0.18 C HETATM 890 N7 HRE A 47 -8.756 -0.474 2.990 1.00 -0.16 N HETATM 891 N8 HRE A 47 -8.261 -0.619 4.234 1.00 -0.20 N HETATM 892 C18 HRE A 47 -7.258 -1.368 4.148 1.00 0.11 C HETATM 893 C17 HRE A 47 -7.057 -1.739 2.794 1.00 0.03 C HETATM 894 C21 HRE A 47 -5.854 -2.643 2.687 1.00 0.12 C HETATM 895 C23 HRE A 47 -6.296 -4.057 2.291 1.00 0.00 C HETATM 896 C24 HRE A 47 -5.888 -4.669 1.090 1.00 -0.05 C HETATM 897 C27 HRE A 47 -6.314 -5.979 0.799 1.00 -0.03 C HETATM 898 C25 HRE A 47 -7.126 -6.668 1.716 1.00 0.09 C HETATM 899 C26 HRE A 47 -7.520 -6.066 2.917 1.00 -0.03 C HETATM 900 C28 HRE A 47 -7.100 -4.767 3.198 1.00 -0.05 C HETATM 901 H18 HRE A 47 -7.398 -4.298 4.129 1.00 0.06 H HETATM 902 H16 HRE A 47 -8.145 -6.604 3.621 1.00 0.07 H HETATM 903 C30 HRE A 47 -7.595 -8.004 1.476 1.00 0.09 C HETATM 904 N31 HRE A 47 -7.978 -9.078 1.293 1.00 -0.33 N HETATM 905 H17 HRE A 47 -6.017 -6.454 -0.129 1.00 0.07 H HETATM 906 H15 HRE A 47 -5.250 -4.135 0.395 1.00 0.06 H HETATM 907 N20 HRE A 47 -5.412 -2.710 4.111 1.00 -0.20 N HETATM 908 C19 HRE A 47 -6.229 -1.991 4.948 1.00 0.24 C HETATM 909 O22 HRE A 47 -6.196 -1.820 6.151 1.00 -0.38 O HETATM 910 C32 HRE A 47 -4.309 -3.436 4.518 1.00 0.13 C HETATM 911 C33 HRE A 47 -2.932 -3.363 3.909 1.00 0.24 C HETATM 912 N36 HRE A 47 -1.912 -4.100 4.427 1.00 -0.23 N HETATM 913 C34 HRE A 47 -2.048 -4.912 5.497 1.00 0.05 C HETATM 914 C35 HRE A 47 -3.244 -5.016 6.075 1.00 0.03 C HETATM 915 C37 HRE A 47 -4.392 -4.257 5.575 1.00 -0.05 C HETATM 916 H25 HRE A 47 -5.350 -4.363 6.081 1.00 0.04 H HETATM 917 CL HRE A 47 -3.494 -6.021 7.477 1.00 -0.11 CL HETATM 918 H23 HRE A 47 -1.196 -5.471 5.880 1.00 0.10 H HETATM 919 H24 HRE A 47 -1.014 -4.037 3.992 1.00 0.25 H HETATM 920 O38 HRE A 47 -2.675 -2.663 2.937 1.00 -0.41 O HETATM 921 H14 HRE A 47 -5.084 -2.251 2.006 1.00 0.09 H HETATM 922 C9 HRE A 47 -8.037 -1.127 2.101 1.00 0.09 C HETATM 923 C10 HRE A 47 -8.322 -1.188 0.607 1.00 0.01 C HETATM 924 C11 HRE A 47 -7.057 -1.055 -0.270 1.00 -0.05 C HETATM 925 H2 HRE A 47 -7.340 -1.108 -1.332 1.00 0.03 H HETATM 926 H3 HRE A 47 -6.360 -1.873 -0.035 1.00 0.03 H HETATM 927 H4 HRE A 47 -6.570 -0.089 -0.068 1.00 0.03 H HETATM 928 C12 HRE A 47 -9.221 -2.388 0.212 1.00 -0.05 C HETATM 929 H5 HRE A 47 -10.099 -2.422 0.874 1.00 0.03 H HETATM 930 H6 HRE A 47 -8.650 -3.323 0.312 1.00 0.03 H HETATM 931 H7 HRE A 47 -9.552 -2.271 -0.830 1.00 0.03 H HETATM 932 H22 HRE A 47 -8.921 -0.291 0.389 1.00 0.05 H HETATM 933 O13 HRE A 47 -11.356 -1.569 2.887 1.00 -0.30 O HETATM 934 C14 HRE A 47 -12.516 -2.182 2.303 1.00 0.06 C HETATM 935 H8 HRE A 47 -12.545 -3.247 2.577 1.00 0.06 H HETATM 936 H9 HRE A 47 -12.470 -2.086 1.208 1.00 0.06 H HETATM 937 H10 HRE A 47 -13.422 -1.683 2.677 1.00 0.06 H HETATM 938 N15 HRE A 47 -12.932 2.834 1.885 1.00 -0.29 N HETATM 939 C16 HRE A 47 -14.244 2.327 1.515 1.00 0.02 C HETATM 940 H11 HRE A 47 -14.923 3.171 1.325 1.00 0.05 H HETATM 941 H12 HRE A 47 -14.644 1.712 2.334 1.00 0.05 H HETATM 942 H13 HRE A 47 -14.157 1.715 0.605 1.00 0.05 H HETATM 943 C29 HRE A 47 -12.718 4.284 1.925 1.00 0.02 C HETATM 944 H19 HRE A 47 -11.679 4.493 2.221 1.00 0.05 H HETATM 945 H20 HRE A 47 -13.405 4.736 2.655 1.00 0.05 H HETATM 946 H21 HRE A 47 -12.909 4.710 0.929 1.00 0.05 H HETATM 947 H1 HRE A 47 -8.614 2.055 2.548 1.00 0.08 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 884 885 889 947 CONECT 885 884 886 CONECT 886 885 887 938 CONECT 887 886 888 CONECT 888 887 889 933 CONECT 889 884 888 890 CONECT 890 889 891 922 CONECT 891 890 892 CONECT 892 891 893 908 CONECT 893 892 894 922 CONECT 894 893 895 907 921 CONECT 895 894 896 900 CONECT 896 895 897 906 CONECT 897 896 898 905 CONECT 898 897 899 903 CONECT 899 898 900 902 CONECT 900 895 899 901 CONECT 901 900 CONECT 902 899 CONECT 903 898 904 CONECT 904 903 CONECT 905 897 CONECT 906 896 CONECT 907 894 908 910 CONECT 908 892 907 909 CONECT 909 908 CONECT 910 907 911 915 CONECT 911 910 912 920 CONECT 912 911 913 919 CONECT 913 912 914 918 CONECT 914 913 915 917 CONECT 915 910 914 916 CONECT 916 915 CONECT 917 914 CONECT 918 913 CONECT 919 912 CONECT 920 911 CONECT 921 894 CONECT 922 890 893 923 CONECT 923 922 924 928 932 CONECT 924 923 925 926 927 CONECT 925 924 CONECT 926 924 CONECT 927 924 CONECT 928 923 929 930 931 CONECT 929 928 CONECT 930 928 CONECT 931 928 CONECT 932 923 CONECT 933 888 934 CONECT 934 933 935 936 937 CONECT 935 934 CONECT 936 934 CONECT 937 934 CONECT 938 886 939 943 CONECT 939 938 940 941 942 CONECT 940 939 CONECT 941 939 CONECT 942 939 CONECT 943 938 944 945 946 CONECT 944 943 CONECT 945 943 CONECT 946 943 CONECT 947 884 MASTER 0 0 0 0 0 0 0 0 946 1 68 7 END
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Related entries of code: 6q9u
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
2n06
RCSB PDB
PDBbind
89aa, >2N06_1|Chain... at 100%
2n0u
RCSB PDB
PDBbind
89aa, >2N0U_1|Chain... at 100%
2n0w
RCSB PDB
PDBbind
89aa, >2N0W_1|Chain... at 100%
2n14
RCSB PDB
PDBbind
89aa, >2N14_1|Chain... at 100%
2vyr
RCSB PDB
PDBbind
101aa, >2VYR_1|Chains... *
3eqy
RCSB PDB
PDBbind
85aa, >3EQY_1|Chains... at 96%
3fe7
RCSB PDB
PDBbind
100aa, >3FE7_1|Chain... at 95%
3fea
RCSB PDB
PDBbind
100aa, >3FEA_1|Chain... at 95%
3lbj
RCSB PDB
PDBbind
90aa, >3LBJ_1|Chain... at 98%
3u15
RCSB PDB
PDBbind
100aa, >3U15_1|Chains... at 95%
4rxz
RCSB PDB
PDBbind
85aa, >4RXZ_1|Chains... at 100%
6q9y
RCSB PDB
PDBbind
100aa, >6Q9Y_1|Chains... at 95%
6q9w
RCSB PDB
PDBbind
100aa, >6Q9W_1|Chains... at 95%
6q9s
RCSB PDB
PDBbind
100aa, >6Q9S_1|Chains... at 95%
6q9q
RCSB PDB
PDBbind
100aa, >6Q9Q_1|Chains... at 95%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
6q96
RCSB PDB
PDBbind
HRE
Entry Information
PDB ID
6q9u
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Protein Mdm4, Mdmx
Ligand Name
HRE
EC.Number
E.C.-.-.-.-
Resolution
2.4(Å)
Affinity (Kd/Ki/IC50)
IC50=1300nM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) Chemmedchem Vol. 14: pp. 1305-1314
Ligand Properties
Formula
C
2
7
H
2
5
ClN
8
O
3
Molecular Weight
544.992
Exact Mass
544.174
No. of atoms
64
No. of bonds
68
Polar Surface Area
133.03
LOGP Value
3.27 (
Computed with XLOGP3
)
3.89 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 11
No. of Rings: 5
Canonical SMILES
COc1nc(ncc1n1nc2c(c1C(C)C)[C@@H](N(C2=O)c1cc(Cl)c[nH]c1=O)c1ccc(cc1)C#N)N(C)C
InChI String
InChI=1S/C27H25ClN8O3/c1-14(2)22-20-21(33-36(22)19-13-31-27(34(3)4)32-25(19)39-5)26(38)35(18-10-17(28)12-30-24(18)37)23(20)16-8-6-15(11-29)7-9-16/h6-10,12-14,23H,1-5H3,(H,30,37)/t23-/m0/s1
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):
O15151
Entrez Gene ID
NCBI Entrez Gene ID:
4194
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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