Browse entries in the PDBbind-CN Database
HEADER 4OCC_COMPLEX COMPND 4OCC_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 93 GLN ILE PRO ALA SER GLU GLN GLU THR LEU VAL ARG PRO SEQRES 2 A 93 LYS PRO LEU LEU LEU LYS LEU LEU LYS SER VAL GLY ALA SEQRES 3 A 93 GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU PHE TYR SEQRES 4 A 93 LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR ASP GLU SEQRES 5 A 93 LYS GLN GLN HIS ILE VAL TYR CYS SER ASN ASP LEU LEU SEQRES 6 A 93 GLY ASP LEU PHE GLY VAL PRO SER PHE SER VAL LYS GLU SEQRES 7 A 93 HIS ARG LYS ILE TYR THR MET ILE TYR ARG ASN LEU VAL SEQRES 8 A 93 VAL VAL HET UNN A 195 66 ATOM 1 N GLN A 18 -24.413 3.753 -6.251 1.00 25.15 N ATOM 2 CA GLN A 18 -23.887 5.154 -6.175 1.00 23.83 C ATOM 3 C GLN A 18 -24.125 5.956 -7.455 1.00 23.04 C ATOM 4 O GLN A 18 -24.730 7.043 -7.421 1.00 23.07 O ATOM 5 CB GLN A 18 -22.448 5.125 -5.867 1.00 26.23 C ATOM 6 HN3 GLN A 18 -23.943 3.249 -7.030 1.00 0.00 H ATOM 7 HN2 GLN A 18 -25.439 3.778 -6.421 1.00 0.00 H ATOM 8 HN1 GLN A 18 -24.221 3.263 -5.354 1.00 0.00 H ATOM 9 N ILE A 19 -23.641 5.430 -8.575 1.00 20.84 N ATOM 10 CA ILE A 19 -23.785 6.084 -9.867 1.00 18.19 C ATOM 11 C ILE A 19 -25.019 5.566 -10.593 1.00 16.42 C ATOM 12 O ILE A 19 -25.105 4.396 -10.953 1.00 15.60 O ATOM 13 CB ILE A 19 -22.525 5.855 -10.723 1.00 18.49 C ATOM 14 CG1 ILE A 19 -21.307 6.401 -9.972 1.00 19.70 C ATOM 15 CG2 ILE A 19 -22.653 6.556 -12.072 1.00 17.35 C ATOM 16 CD1 ILE A 19 -19.989 6.144 -10.648 1.00 19.39 C ATOM 17 H ILE A 19 -23.142 4.519 -8.527 1.00 0.00 H ATOM 18 N PRO A 20 -26.014 6.445 -10.781 1.00 14.76 N ATOM 19 CA PRO A 20 -27.257 6.085 -11.462 1.00 12.82 C ATOM 20 C PRO A 20 -27.045 5.861 -12.947 1.00 12.98 C ATOM 21 O PRO A 20 -26.237 6.544 -13.581 1.00 12.21 O ATOM 22 CB PRO A 20 -28.166 7.278 -11.167 1.00 13.21 C ATOM 23 CG PRO A 20 -27.199 8.418 -11.136 1.00 14.03 C ATOM 24 CD PRO A 20 -26.051 7.849 -10.330 1.00 14.28 C ATOM 25 N ALA A 21 -27.773 4.904 -13.506 1.00 12.20 N ATOM 26 CA ALA A 21 -27.632 4.609 -14.920 1.00 13.00 C ATOM 27 C ALA A 21 -28.100 5.780 -15.790 1.00 12.09 C ATOM 28 O ALA A 21 -27.703 5.902 -16.942 1.00 12.14 O ATOM 29 CB ALA A 21 -28.405 3.341 -15.267 1.00 13.33 C ATOM 30 H ALA A 21 -28.448 4.363 -12.929 1.00 0.00 H ATOM 31 N SER A 22 -28.944 6.648 -15.247 1.00 11.81 N ATOM 32 CA SER A 22 -29.428 7.776 -16.032 1.00 12.13 C ATOM 33 C SER A 22 -28.291 8.723 -16.432 1.00 13.19 C ATOM 34 O SER A 22 -28.383 9.426 -17.445 1.00 11.84 O ATOM 35 CB SER A 22 -30.472 8.556 -15.248 1.00 12.84 C ATOM 36 OG SER A 22 -29.893 9.110 -14.083 1.00 14.62 O ATOM 37 HG SER A 22 -30.582 9.615 -13.582 1.00 0.00 H ATOM 38 H SER A 22 -29.259 6.524 -14.264 1.00 0.00 H ATOM 39 N GLU A 23 -27.227 8.735 -15.635 1.00 12.51 N ATOM 40 CA GLU A 23 -26.074 9.590 -15.898 1.00 13.51 C ATOM 41 C GLU A 23 -25.463 9.307 -17.259 1.00 13.68 C ATOM 42 O GLU A 23 -24.915 10.198 -17.906 1.00 14.18 O ATOM 43 CB GLU A 23 -25.027 9.396 -14.793 1.00 13.60 C ATOM 44 CG GLU A 23 -23.579 9.743 -15.146 1.00 12.65 C ATOM 45 CD GLU A 23 -23.336 11.207 -15.500 1.00 13.78 C ATOM 46 OE1 GLU A 23 -24.205 12.074 -15.255 1.00 12.89 O ATOM 47 OE2 GLU A 23 -22.236 11.488 -16.030 1.00 12.92 O ATOM 48 H GLU A 23 -27.216 8.116 -14.799 1.00 0.00 H ATOM 49 N GLN A 24 -25.564 8.070 -17.712 1.00 14.04 N ATOM 50 CA GLN A 24 -24.980 7.745 -19.001 1.00 14.57 C ATOM 51 C GLN A 24 -25.746 8.268 -20.183 1.00 14.48 C ATOM 52 O GLN A 24 -25.248 8.222 -21.300 1.00 13.44 O ATOM 53 CB GLN A 24 -24.802 6.246 -19.153 1.00 17.72 C ATOM 54 CG GLN A 24 -23.709 5.717 -18.305 1.00 22.81 C ATOM 55 CD GLN A 24 -23.054 4.521 -18.903 1.00 26.12 C ATOM 56 OE1 GLN A 24 -22.313 4.638 -19.878 1.00 29.31 O ATOM 57 NE2 GLN A 24 -23.296 3.354 -18.312 1.00 28.50 N ATOM 58 HE22 GLN A 24 -23.931 3.309 -17.490 1.00 0.00 H ATOM 59 HE21 GLN A 24 -22.850 2.486 -18.672 1.00 0.00 H ATOM 60 H GLN A 24 -26.054 7.341 -17.155 1.00 0.00 H ATOM 61 N GLU A 25 -26.953 8.763 -19.935 1.00 13.19 N ATOM 62 CA GLU A 25 -27.767 9.287 -21.009 1.00 13.68 C ATOM 63 C GLU A 25 -27.570 10.797 -21.165 1.00 12.91 C ATOM 64 O GLU A 25 -27.995 11.385 -22.153 1.00 13.46 O ATOM 65 CB GLU A 25 -29.234 8.960 -20.734 1.00 14.77 C ATOM 66 CG GLU A 25 -29.540 7.460 -20.772 1.00 15.92 C ATOM 67 CD GLU A 25 -30.742 7.087 -19.929 1.00 17.08 C ATOM 68 OE1 GLU A 25 -31.753 7.818 -19.970 1.00 17.47 O ATOM 69 OE2 GLU A 25 -30.687 6.057 -19.218 1.00 17.17 O ATOM 70 H GLU A 25 -27.316 8.774 -18.960 1.00 0.00 H ATOM 71 N THR A 26 -26.900 11.421 -20.197 1.00 12.78 N ATOM 72 CA THR A 26 -26.679 12.866 -20.243 1.00 13.66 C ATOM 73 C THR A 26 -25.764 13.316 -21.388 1.00 13.71 C ATOM 74 O THR A 26 -24.878 12.582 -21.829 1.00 13.66 O ATOM 75 CB THR A 26 -26.152 13.388 -18.891 1.00 13.55 C ATOM 76 OG1 THR A 26 -24.873 12.806 -18.612 1.00 15.20 O ATOM 77 CG2 THR A 26 -27.126 13.009 -17.776 1.00 14.83 C ATOM 78 HG1 THR A 26 -24.962 11.821 -18.571 1.00 0.00 H ATOM 79 H THR A 26 -26.528 10.872 -19.396 1.00 0.00 H ATOM 80 N LEU A 27 -25.992 14.542 -21.855 1.00 13.18 N ATOM 81 CA LEU A 27 -25.270 15.104 -23.001 1.00 12.71 C ATOM 82 C LEU A 27 -24.111 16.031 -22.662 1.00 12.47 C ATOM 83 O LEU A 27 -24.255 16.983 -21.899 1.00 11.42 O ATOM 84 CB LEU A 27 -26.278 15.824 -23.893 1.00 14.44 C ATOM 85 CG LEU A 27 -27.521 14.976 -24.190 1.00 14.66 C ATOM 86 CD1 LEU A 27 -28.594 15.837 -24.851 1.00 16.04 C ATOM 87 CD2 LEU A 27 -27.147 13.797 -25.079 1.00 16.23 C ATOM 88 H LEU A 27 -26.714 15.126 -21.387 1.00 0.00 H ATOM 89 N VAL A 28 -22.960 15.759 -23.267 1.00 11.75 N ATOM 90 CA VAL A 28 -21.761 16.543 -22.986 1.00 12.93 C ATOM 91 C VAL A 28 -20.942 16.878 -24.229 1.00 13.01 C ATOM 92 O VAL A 28 -21.075 16.231 -25.266 1.00 12.05 O ATOM 93 CB VAL A 28 -20.835 15.778 -22.023 1.00 12.89 C ATOM 94 CG1 VAL A 28 -21.562 15.466 -20.724 1.00 13.57 C ATOM 95 CG2 VAL A 28 -20.371 14.479 -22.688 1.00 13.22 C ATOM 96 H VAL A 28 -22.912 14.977 -23.950 1.00 0.00 H ATOM 97 N ARG A 29 -20.090 17.893 -24.111 1.00 15.17 N ATOM 98 CA ARG A 29 -19.227 18.282 -25.216 1.00 16.00 C ATOM 99 C ARG A 29 -17.785 18.275 -24.727 1.00 15.97 C ATOM 100 O ARG A 29 -17.403 19.061 -23.863 1.00 15.79 O ATOM 101 CB ARG A 29 -19.598 19.670 -25.736 1.00 18.47 C ATOM 102 CG ARG A 29 -21.038 19.779 -26.239 1.00 23.04 C ATOM 103 CD ARG A 29 -21.226 20.796 -27.350 1.00 26.22 C ATOM 104 NE ARG A 29 -22.578 20.924 -27.816 1.00 29.04 N ATOM 105 CZ ARG A 29 -23.375 21.937 -27.516 1.00 31.07 C ATOM 106 NH1 ARG A 29 -22.940 22.930 -26.748 1.00 31.84 N ATOM 107 NH2 ARG A 29 -24.629 21.939 -27.965 1.00 31.70 N ATOM 108 HE ARG A 29 -22.955 20.173 -28.428 1.00 0.00 H ATOM 109 HH12 ARG A 29 -23.572 23.723 -26.516 1.00 0.00 H ATOM 110 HH11 ARG A 29 -21.968 22.914 -26.379 1.00 0.00 H ATOM 111 HH22 ARG A 29 -25.263 22.731 -27.734 1.00 0.00 H ATOM 112 HH21 ARG A 29 -24.974 21.149 -28.546 1.00 0.00 H ATOM 113 H ARG A 29 -20.040 18.417 -23.214 1.00 0.00 H ATOM 114 N PRO A 30 -16.964 17.370 -25.268 1.00 16.16 N ATOM 115 CA PRO A 30 -15.560 17.278 -24.863 1.00 15.61 C ATOM 116 C PRO A 30 -14.732 18.501 -25.243 1.00 15.42 C ATOM 117 O PRO A 30 -14.942 19.106 -26.296 1.00 16.06 O ATOM 118 CB PRO A 30 -15.075 16.021 -25.595 1.00 15.85 C ATOM 119 CG PRO A 30 -16.330 15.197 -25.733 1.00 16.82 C ATOM 120 CD PRO A 30 -17.325 16.250 -26.151 1.00 16.89 C ATOM 121 N LYS A 31 -13.796 18.868 -24.374 1.00 14.35 N ATOM 122 CA LYS A 31 -12.913 19.983 -24.654 1.00 15.14 C ATOM 123 C LYS A 31 -11.942 19.466 -25.721 1.00 16.15 C ATOM 124 O LYS A 31 -11.884 18.260 -25.972 1.00 15.51 O ATOM 125 CB LYS A 31 -12.206 20.416 -23.368 1.00 14.67 C ATOM 126 CG LYS A 31 -13.184 21.075 -22.390 1.00 14.87 C ATOM 127 CD LYS A 31 -12.594 21.263 -21.016 1.00 15.55 C ATOM 128 CE LYS A 31 -13.560 22.030 -20.139 1.00 15.75 C ATOM 129 NZ LYS A 31 -12.925 22.348 -18.838 1.00 16.48 N ATOM 130 HZ1 LYS A 31 -12.657 21.464 -18.359 1.00 0.00 H ATOM 131 HZ2 LYS A 31 -12.077 22.927 -19.000 1.00 0.00 H ATOM 132 HZ3 LYS A 31 -13.598 22.874 -18.245 1.00 0.00 H ATOM 133 H LYS A 31 -13.695 18.347 -23.479 1.00 0.00 H ATOM 134 N PRO A 32 -11.177 20.367 -26.363 1.00 16.45 N ATOM 135 CA PRO A 32 -10.228 19.988 -27.416 1.00 16.86 C ATOM 136 C PRO A 32 -9.333 18.754 -27.225 1.00 16.67 C ATOM 137 O PRO A 32 -9.268 17.895 -28.102 1.00 17.04 O ATOM 138 CB PRO A 32 -9.429 21.269 -27.627 1.00 17.46 C ATOM 139 CG PRO A 32 -10.482 22.330 -27.407 1.00 17.31 C ATOM 140 CD PRO A 32 -11.184 21.831 -26.161 1.00 16.69 C ATOM 141 N LEU A 33 -8.644 18.662 -26.097 1.00 16.92 N ATOM 142 CA LEU A 33 -7.758 17.528 -25.864 1.00 16.82 C ATOM 143 C LEU A 33 -8.513 16.203 -25.750 1.00 15.82 C ATOM 144 O LEU A 33 -8.095 15.177 -26.309 1.00 13.71 O ATOM 145 CB LEU A 33 -6.927 17.751 -24.602 1.00 20.20 C ATOM 146 CG LEU A 33 -5.987 16.577 -24.366 1.00 22.47 C ATOM 147 CD1 LEU A 33 -5.147 16.401 -25.621 1.00 24.78 C ATOM 148 CD2 LEU A 33 -5.110 16.814 -23.148 1.00 24.37 C ATOM 149 H LEU A 33 -8.736 19.403 -25.373 1.00 0.00 H ATOM 150 N LEU A 34 -9.621 16.210 -25.020 1.00 14.72 N ATOM 151 CA LEU A 34 -10.399 14.992 -24.891 1.00 14.23 C ATOM 152 C LEU A 34 -10.949 14.599 -26.260 1.00 13.42 C ATOM 153 O LEU A 34 -10.950 13.420 -26.618 1.00 13.53 O ATOM 154 CB LEU A 34 -11.546 15.181 -23.905 1.00 13.36 C ATOM 155 CG LEU A 34 -12.462 13.959 -23.835 1.00 14.51 C ATOM 156 CD1 LEU A 34 -11.659 12.721 -23.455 1.00 15.15 C ATOM 157 CD2 LEU A 34 -13.565 14.218 -22.825 1.00 15.35 C ATOM 158 H LEU A 34 -9.929 17.082 -24.544 1.00 0.00 H ATOM 159 N LEU A 35 -11.418 15.585 -27.022 1.00 14.25 N ATOM 160 CA LEU A 35 -11.965 15.320 -28.352 1.00 14.93 C ATOM 161 C LEU A 35 -10.910 14.666 -29.247 1.00 15.39 C ATOM 162 O LEU A 35 -11.220 13.786 -30.051 1.00 15.26 O ATOM 163 CB LEU A 35 -12.446 16.624 -29.010 1.00 16.65 C ATOM 164 CG LEU A 35 -13.108 16.467 -30.382 1.00 17.55 C ATOM 165 CD1 LEU A 35 -14.443 15.744 -30.216 1.00 18.53 C ATOM 166 CD2 LEU A 35 -13.332 17.831 -31.014 1.00 19.14 C ATOM 167 H LEU A 35 -11.395 16.561 -26.665 1.00 0.00 H ATOM 168 N LYS A 36 -9.664 15.108 -29.108 1.00 14.80 N ATOM 169 CA LYS A 36 -8.565 14.558 -29.894 1.00 16.22 C ATOM 170 C LYS A 36 -8.395 13.066 -29.592 1.00 16.05 C ATOM 171 O LYS A 36 -8.157 12.260 -30.493 1.00 15.18 O ATOM 172 CB LYS A 36 -7.268 15.329 -29.580 1.00 17.01 C ATOM 173 CG LYS A 36 -6.020 14.851 -30.328 1.00 19.71 C ATOM 174 CD LYS A 36 -4.803 15.680 -29.887 1.00 21.52 C ATOM 175 CE LYS A 36 -3.487 15.118 -30.400 1.00 24.03 C ATOM 176 NZ LYS A 36 -2.977 15.894 -31.567 1.00 26.61 N ATOM 177 HZ1 LYS A 36 -3.674 15.856 -32.338 1.00 0.00 H ATOM 178 HZ2 LYS A 36 -2.824 16.883 -31.284 1.00 0.00 H ATOM 179 HZ3 LYS A 36 -2.078 15.482 -31.890 1.00 0.00 H ATOM 180 H LYS A 36 -9.468 15.865 -28.422 1.00 0.00 H ATOM 181 N LEU A 37 -8.532 12.699 -28.321 1.00 15.61 N ATOM 182 CA LEU A 37 -8.395 11.308 -27.914 1.00 15.83 C ATOM 183 C LEU A 37 -9.573 10.489 -28.446 1.00 16.19 C ATOM 184 O LEU A 37 -9.391 9.423 -29.037 1.00 15.38 O ATOM 185 CB LEU A 37 -8.314 11.227 -26.387 1.00 16.17 C ATOM 186 CG LEU A 37 -8.345 9.868 -25.695 1.00 18.30 C ATOM 187 CD1 LEU A 37 -7.888 10.056 -24.262 1.00 20.15 C ATOM 188 CD2 LEU A 37 -9.740 9.261 -25.738 1.00 18.86 C ATOM 189 H LEU A 37 -8.741 13.421 -27.603 1.00 0.00 H ATOM 190 N LEU A 38 -10.784 10.999 -28.232 1.00 15.51 N ATOM 191 CA LEU A 38 -11.999 10.332 -28.683 1.00 15.68 C ATOM 192 C LEU A 38 -11.989 10.089 -30.194 1.00 15.36 C ATOM 193 O LEU A 38 -12.453 9.032 -30.657 1.00 14.66 O ATOM 194 CB LEU A 38 -13.219 11.167 -28.337 1.00 15.28 C ATOM 195 CG LEU A 38 -13.548 11.380 -26.859 1.00 15.80 C ATOM 196 CD1 LEU A 38 -14.750 12.293 -26.730 1.00 16.38 C ATOM 197 CD2 LEU A 38 -13.824 10.040 -26.201 1.00 16.93 C ATOM 198 H LEU A 38 -10.866 11.904 -27.726 1.00 0.00 H ATOM 199 N LYS A 39 -11.479 11.061 -30.959 1.00 15.66 N ATOM 200 CA LYS A 39 -11.428 10.936 -32.428 1.00 15.73 C ATOM 201 C LYS A 39 -10.577 9.813 -32.965 1.00 15.69 C ATOM 202 O LYS A 39 -10.687 9.464 -34.125 1.00 14.52 O ATOM 203 CB LYS A 39 -10.980 12.266 -33.054 1.00 16.25 C ATOM 204 CG LYS A 39 -12.155 13.180 -33.374 1.00 19.12 C ATOM 205 CD LYS A 39 -11.785 14.653 -33.530 1.00 20.78 C ATOM 206 CE LYS A 39 -11.263 14.940 -34.928 1.00 23.66 C ATOM 207 NZ LYS A 39 -11.122 16.391 -35.241 1.00 26.28 N ATOM 208 HZ1 LYS A 39 -12.050 16.854 -35.160 1.00 0.00 H ATOM 209 HZ2 LYS A 39 -10.457 16.826 -34.571 1.00 0.00 H ATOM 210 HZ3 LYS A 39 -10.762 16.502 -36.210 1.00 0.00 H ATOM 211 H LYS A 39 -11.111 11.923 -30.508 1.00 0.00 H ATOM 212 N SER A 40 -9.713 9.272 -32.121 1.00 16.07 N ATOM 213 CA SER A 40 -8.846 8.179 -32.549 1.00 15.72 C ATOM 214 C SER A 40 -9.563 6.832 -32.474 1.00 15.41 C ATOM 215 O SER A 40 -9.056 5.816 -32.945 1.00 14.95 O ATOM 216 CB SER A 40 -7.576 8.124 -31.684 1.00 17.24 C ATOM 217 OG SER A 40 -7.881 7.650 -30.379 1.00 18.46 O ATOM 218 HG SER A 40 -8.535 8.259 -29.952 1.00 0.00 H ATOM 219 H SER A 40 -9.652 9.628 -31.146 1.00 0.00 H ATOM 220 N VAL A 41 -10.754 6.833 -31.883 1.00 14.00 N ATOM 221 CA VAL A 41 -11.537 5.609 -31.732 1.00 14.10 C ATOM 222 C VAL A 41 -12.980 5.715 -32.215 1.00 14.22 C ATOM 223 O VAL A 41 -13.619 4.698 -32.468 1.00 14.95 O ATOM 224 CB VAL A 41 -11.560 5.149 -30.259 1.00 15.70 C ATOM 225 CG1 VAL A 41 -10.229 4.517 -29.903 1.00 14.92 C ATOM 226 CG2 VAL A 41 -11.823 6.334 -29.354 1.00 16.35 C ATOM 227 H VAL A 41 -11.138 7.728 -31.519 1.00 0.00 H ATOM 228 N GLY A 42 -13.497 6.932 -32.322 1.00 13.83 N ATOM 229 CA GLY A 42 -14.870 7.104 -32.767 1.00 14.37 C ATOM 230 C GLY A 42 -15.041 8.319 -33.650 1.00 14.75 C ATOM 231 O GLY A 42 -14.150 9.161 -33.713 1.00 15.05 O ATOM 232 H GLY A 42 -12.919 7.764 -32.087 1.00 0.00 H ATOM 233 N ALA A 43 -16.180 8.419 -34.326 1.00 15.07 N ATOM 234 CA ALA A 43 -16.436 9.559 -35.201 1.00 15.02 C ATOM 235 C ALA A 43 -16.597 10.827 -34.374 1.00 14.96 C ATOM 236 O ALA A 43 -17.102 10.789 -33.254 1.00 14.30 O ATOM 237 CB ALA A 43 -17.695 9.314 -36.040 1.00 14.87 C ATOM 238 H ALA A 43 -16.900 7.674 -34.231 1.00 0.00 H ATOM 239 N GLN A 44 -16.159 11.956 -34.921 1.00 15.63 N ATOM 240 CA GLN A 44 -16.290 13.217 -34.212 1.00 16.11 C ATOM 241 C GLN A 44 -17.755 13.649 -34.190 1.00 15.74 C ATOM 242 O GLN A 44 -18.436 13.574 -35.207 1.00 16.13 O ATOM 243 CB GLN A 44 -15.460 14.304 -34.893 1.00 16.93 C ATOM 244 CG GLN A 44 -15.524 15.659 -34.206 1.00 19.63 C ATOM 245 CD GLN A 44 -14.715 16.715 -34.929 1.00 21.72 C ATOM 246 OE1 GLN A 44 -13.841 16.399 -35.735 1.00 24.39 O ATOM 247 NE2 GLN A 44 -14.996 17.980 -34.636 1.00 23.50 N ATOM 248 HE22 GLN A 44 -15.744 18.201 -33.948 1.00 0.00 H ATOM 249 HE21 GLN A 44 -14.468 18.750 -35.095 1.00 0.00 H ATOM 250 H GLN A 44 -15.719 11.937 -35.863 1.00 0.00 H ATOM 251 N LYS A 45 -18.226 14.091 -33.028 1.00 14.98 N ATOM 252 CA LYS A 45 -19.599 14.568 -32.861 1.00 15.06 C ATOM 253 C LYS A 45 -19.596 15.875 -32.078 1.00 15.55 C ATOM 254 O LYS A 45 -18.689 16.129 -31.285 1.00 15.54 O ATOM 255 CB LYS A 45 -20.443 13.573 -32.073 1.00 15.16 C ATOM 256 CG LYS A 45 -20.880 12.338 -32.814 1.00 15.12 C ATOM 257 CD LYS A 45 -21.954 11.655 -31.988 1.00 14.66 C ATOM 258 CE LYS A 45 -22.445 10.386 -32.641 1.00 15.51 C ATOM 259 NZ LYS A 45 -23.708 9.874 -32.006 1.00 14.13 N ATOM 260 HZ1 LYS A 45 -23.533 9.674 -31.001 1.00 0.00 H ATOM 261 HZ2 LYS A 45 -24.454 10.593 -32.093 1.00 0.00 H ATOM 262 HZ3 LYS A 45 -24.007 9.002 -32.487 1.00 0.00 H ATOM 263 H LYS A 45 -17.592 14.098 -32.203 1.00 0.00 H ATOM 264 N ASP A 46 -20.618 16.698 -32.273 1.00 16.41 N ATOM 265 CA ASP A 46 -20.674 17.956 -31.541 1.00 17.72 C ATOM 266 C ASP A 46 -21.107 17.735 -30.102 1.00 16.95 C ATOM 267 O ASP A 46 -20.652 18.431 -29.198 1.00 17.61 O ATOM 268 CB ASP A 46 -21.636 18.942 -32.184 1.00 20.67 C ATOM 269 CG ASP A 46 -21.058 19.626 -33.376 1.00 23.93 C ATOM 270 OD1 ASP A 46 -19.864 20.000 -33.312 1.00 27.56 O ATOM 271 OD2 ASP A 46 -21.791 19.810 -34.365 1.00 25.91 O ATOM 272 H ASP A 46 -21.373 16.447 -32.943 1.00 0.00 H ATOM 273 N THR A 47 -21.991 16.758 -29.914 1.00 16.13 N ATOM 274 CA THR A 47 -22.527 16.413 -28.606 1.00 14.74 C ATOM 275 C THR A 47 -22.549 14.905 -28.435 1.00 13.99 C ATOM 276 O THR A 47 -23.085 14.182 -29.282 1.00 13.80 O ATOM 277 CB THR A 47 -23.970 16.918 -28.438 1.00 14.36 C ATOM 278 OG1 THR A 47 -23.997 18.345 -28.531 1.00 15.71 O ATOM 279 CG2 THR A 47 -24.527 16.496 -27.089 1.00 14.70 C ATOM 280 HG1 THR A 47 -24.928 18.664 -28.422 1.00 0.00 H ATOM 281 H THR A 47 -22.314 16.216 -30.741 1.00 0.00 H ATOM 282 N TYR A 48 -21.977 14.441 -27.329 1.00 13.43 N ATOM 283 CA TYR A 48 -21.932 13.016 -27.031 1.00 12.99 C ATOM 284 C TYR A 48 -22.764 12.726 -25.794 1.00 13.03 C ATOM 285 O TYR A 48 -23.067 13.624 -25.022 1.00 13.00 O ATOM 286 CB TYR A 48 -20.508 12.569 -26.715 1.00 12.99 C ATOM 287 CG TYR A 48 -19.523 12.672 -27.848 1.00 13.70 C ATOM 288 CD1 TYR A 48 -18.824 13.855 -28.091 1.00 13.87 C ATOM 289 CD2 TYR A 48 -19.232 11.554 -28.632 1.00 14.72 C ATOM 290 CE1 TYR A 48 -17.846 13.915 -29.081 1.00 13.70 C ATOM 291 CE2 TYR A 48 -18.261 11.608 -29.625 1.00 14.70 C ATOM 292 CZ TYR A 48 -17.568 12.789 -29.841 1.00 15.22 C ATOM 293 OH TYR A 48 -16.576 12.824 -30.802 1.00 14.67 O ATOM 294 HH TYR A 48 -16.965 12.602 -31.685 1.00 0.00 H ATOM 295 H TYR A 48 -21.551 15.112 -26.659 1.00 0.00 H ATOM 296 N THR A 49 -23.132 11.461 -25.626 1.00 12.77 N ATOM 297 CA THR A 49 -23.851 11.021 -24.439 1.00 12.50 C ATOM 298 C THR A 49 -22.692 10.502 -23.587 1.00 12.85 C ATOM 299 O THR A 49 -21.650 10.142 -24.141 1.00 12.18 O ATOM 300 CB THR A 49 -24.794 9.842 -24.733 1.00 12.59 C ATOM 301 OG1 THR A 49 -24.050 8.770 -25.314 1.00 12.44 O ATOM 302 CG2 THR A 49 -25.915 10.263 -25.666 1.00 13.42 C ATOM 303 HG1 THR A 49 -24.658 8.012 -25.503 1.00 0.00 H ATOM 304 H THR A 49 -22.900 10.765 -26.363 1.00 0.00 H ATOM 305 N MET A 50 -22.832 10.464 -22.265 1.00 11.79 N ATOM 306 CA MET A 50 -21.722 9.951 -21.471 1.00 12.60 C ATOM 307 C MET A 50 -21.427 8.492 -21.808 1.00 12.25 C ATOM 308 O MET A 50 -20.282 8.055 -21.717 1.00 11.01 O ATOM 309 CB MET A 50 -21.993 10.109 -19.971 1.00 13.27 C ATOM 310 CG MET A 50 -21.645 11.495 -19.429 1.00 14.54 C ATOM 311 SD MET A 50 -19.911 11.944 -19.709 1.00 16.54 S ATOM 312 CE MET A 50 -19.055 10.828 -18.582 1.00 16.82 C ATOM 313 H MET A 50 -23.708 10.791 -21.810 1.00 0.00 H ATOM 314 N LYS A 51 -22.451 7.739 -22.205 1.00 12.35 N ATOM 315 CA LYS A 51 -22.233 6.344 -22.575 1.00 12.22 C ATOM 316 C LYS A 51 -21.181 6.307 -23.690 1.00 12.25 C ATOM 317 O LYS A 51 -20.271 5.484 -23.676 1.00 10.48 O ATOM 318 CB LYS A 51 -23.534 5.692 -23.073 1.00 12.93 C ATOM 319 CG LYS A 51 -23.350 4.237 -23.504 1.00 12.99 C ATOM 320 CD LYS A 51 -24.673 3.576 -23.898 1.00 15.97 C ATOM 321 CE LYS A 51 -24.461 2.121 -24.319 1.00 16.03 C ATOM 322 NZ LYS A 51 -25.719 1.475 -24.766 1.00 18.17 N ATOM 323 HZ1 LYS A 51 -26.409 1.488 -23.988 1.00 0.00 H ATOM 324 HZ2 LYS A 51 -26.103 1.994 -25.581 1.00 0.00 H ATOM 325 HZ3 LYS A 51 -25.523 0.491 -25.041 1.00 0.00 H ATOM 326 H LYS A 51 -23.407 8.145 -22.251 1.00 0.00 H ATOM 327 N GLU A 52 -21.323 7.213 -24.653 1.00 11.62 N ATOM 328 CA GLU A 52 -20.387 7.279 -25.765 1.00 11.84 C ATOM 329 C GLU A 52 -18.997 7.662 -25.271 1.00 11.20 C ATOM 330 O GLU A 52 -18.005 7.013 -25.608 1.00 11.31 O ATOM 331 CB GLU A 52 -20.873 8.284 -26.818 1.00 11.89 C ATOM 332 CG GLU A 52 -22.122 7.832 -27.570 1.00 12.37 C ATOM 333 CD GLU A 52 -22.619 8.873 -28.568 1.00 14.63 C ATOM 334 OE1 GLU A 52 -22.667 10.065 -28.209 1.00 13.65 O ATOM 335 OE2 GLU A 52 -22.981 8.487 -29.705 1.00 16.13 O ATOM 336 H GLU A 52 -22.116 7.885 -24.611 1.00 0.00 H ATOM 337 N VAL A 53 -18.922 8.708 -24.459 1.00 11.67 N ATOM 338 CA VAL A 53 -17.630 9.144 -23.939 1.00 11.75 C ATOM 339 C VAL A 53 -16.940 8.018 -23.171 1.00 12.01 C ATOM 340 O VAL A 53 -15.745 7.803 -23.322 1.00 12.23 O ATOM 341 CB VAL A 53 -17.779 10.351 -23.001 1.00 12.73 C ATOM 342 CG1 VAL A 53 -16.423 10.715 -22.413 1.00 13.28 C ATOM 343 CG2 VAL A 53 -18.357 11.521 -23.758 1.00 12.47 C ATOM 344 H VAL A 53 -19.787 9.219 -24.192 1.00 0.00 H ATOM 345 N LEU A 54 -17.702 7.295 -22.354 1.00 12.40 N ATOM 346 CA LEU A 54 -17.136 6.206 -21.573 1.00 12.50 C ATOM 347 C LEU A 54 -16.639 5.056 -22.448 1.00 12.53 C ATOM 348 O LEU A 54 -15.577 4.483 -22.195 1.00 12.12 O ATOM 349 CB LEU A 54 -18.163 5.687 -20.559 1.00 13.78 C ATOM 350 CG LEU A 54 -18.411 6.631 -19.379 1.00 16.16 C ATOM 351 CD1 LEU A 54 -19.667 6.204 -18.628 1.00 15.40 C ATOM 352 CD2 LEU A 54 -17.201 6.620 -18.459 1.00 16.23 C ATOM 353 H LEU A 54 -18.716 7.511 -22.273 1.00 0.00 H ATOM 354 N PHE A 55 -17.405 4.716 -23.481 1.00 12.31 N ATOM 355 CA PHE A 55 -16.984 3.639 -24.354 1.00 12.65 C ATOM 356 C PHE A 55 -15.731 4.010 -25.143 1.00 12.52 C ATOM 357 O PHE A 55 -14.763 3.257 -25.179 1.00 12.44 O ATOM 358 CB PHE A 55 -18.086 3.262 -25.346 1.00 13.81 C ATOM 359 CG PHE A 55 -17.617 2.326 -26.423 1.00 13.98 C ATOM 360 CD1 PHE A 55 -17.395 0.979 -26.148 1.00 14.44 C ATOM 361 CD2 PHE A 55 -17.339 2.805 -27.704 1.00 14.77 C ATOM 362 CE1 PHE A 55 -16.902 0.124 -27.129 1.00 15.23 C ATOM 363 CE2 PHE A 55 -16.843 1.956 -28.690 1.00 13.74 C ATOM 364 CZ PHE A 55 -16.625 0.615 -28.406 1.00 14.59 C ATOM 365 H PHE A 55 -18.298 5.219 -23.660 1.00 0.00 H ATOM 366 N TYR A 56 -15.754 5.173 -25.780 1.00 12.88 N ATOM 367 CA TYR A 56 -14.610 5.590 -26.576 1.00 13.50 C ATOM 368 C TYR A 56 -13.352 5.717 -25.722 1.00 13.64 C ATOM 369 O TYR A 56 -12.261 5.335 -26.147 1.00 13.94 O ATOM 370 CB TYR A 56 -14.922 6.900 -27.309 1.00 14.14 C ATOM 371 CG TYR A 56 -15.996 6.724 -28.361 1.00 15.53 C ATOM 372 CD1 TYR A 56 -15.921 5.680 -29.286 1.00 14.42 C ATOM 373 CD2 TYR A 56 -17.081 7.593 -28.439 1.00 16.33 C ATOM 374 CE1 TYR A 56 -16.893 5.508 -30.260 1.00 15.59 C ATOM 375 CE2 TYR A 56 -18.069 7.428 -29.413 1.00 16.62 C ATOM 376 CZ TYR A 56 -17.967 6.382 -30.318 1.00 17.61 C ATOM 377 OH TYR A 56 -18.930 6.204 -31.291 1.00 19.26 O ATOM 378 HH TYR A 56 -18.971 7.010 -31.865 1.00 0.00 H ATOM 379 H TYR A 56 -16.590 5.787 -25.710 1.00 0.00 H ATOM 380 N LEU A 57 -13.503 6.237 -24.509 1.00 12.86 N ATOM 381 CA LEU A 57 -12.355 6.363 -23.626 1.00 14.31 C ATOM 382 C LEU A 57 -11.881 4.966 -23.259 1.00 13.76 C ATOM 383 O LEU A 57 -10.680 4.688 -23.247 1.00 13.05 O ATOM 384 CB LEU A 57 -12.725 7.108 -22.350 1.00 14.78 C ATOM 385 CG LEU A 57 -12.251 8.553 -22.218 1.00 16.07 C ATOM 386 CD1 LEU A 57 -12.883 9.154 -20.971 1.00 15.72 C ATOM 387 CD2 LEU A 57 -10.735 8.606 -22.126 1.00 18.59 C ATOM 388 H LEU A 57 -14.441 6.554 -24.191 1.00 0.00 H ATOM 389 N GLY A 58 -12.827 4.092 -22.947 1.00 12.05 N ATOM 390 CA GLY A 58 -12.469 2.735 -22.589 1.00 12.98 C ATOM 391 C GLY A 58 -11.844 1.990 -23.752 1.00 13.85 C ATOM 392 O GLY A 58 -10.912 1.197 -23.566 1.00 13.41 O ATOM 393 H GLY A 58 -13.826 4.380 -22.959 1.00 0.00 H ATOM 394 N GLN A 59 -12.346 2.235 -24.958 1.00 13.21 N ATOM 395 CA GLN A 59 -11.813 1.558 -26.136 1.00 14.05 C ATOM 396 C GLN A 59 -10.402 2.045 -26.460 1.00 13.33 C ATOM 397 O GLN A 59 -9.560 1.281 -26.927 1.00 12.80 O ATOM 398 CB GLN A 59 -12.732 1.784 -27.338 1.00 15.17 C ATOM 399 CG GLN A 59 -12.355 0.949 -28.562 1.00 14.90 C ATOM 400 CD GLN A 59 -12.339 -0.548 -28.271 1.00 15.42 C ATOM 401 OE1 GLN A 59 -11.273 -1.165 -28.138 1.00 16.47 O ATOM 402 NE2 GLN A 59 -13.521 -1.137 -28.165 1.00 15.89 N ATOM 403 HE22 GLN A 59 -14.392 -0.581 -28.284 1.00 0.00 H ATOM 404 HE21 GLN A 59 -13.578 -2.156 -27.963 1.00 0.00 H ATOM 405 H GLN A 59 -13.126 2.915 -25.063 1.00 0.00 H ATOM 406 N TYR A 60 -10.159 3.329 -26.217 1.00 12.98 N ATOM 407 CA TYR A 60 -8.853 3.932 -26.452 1.00 12.95 C ATOM 408 C TYR A 60 -7.840 3.235 -25.545 1.00 13.17 C ATOM 409 O TYR A 60 -6.749 2.848 -25.980 1.00 12.88 O ATOM 410 CB TYR A 60 -8.920 5.427 -26.127 1.00 13.08 C ATOM 411 CG TYR A 60 -7.591 6.152 -26.182 1.00 12.72 C ATOM 412 CD1 TYR A 60 -7.070 6.621 -27.391 1.00 12.94 C ATOM 413 CD2 TYR A 60 -6.853 6.367 -25.021 1.00 11.94 C ATOM 414 CE1 TYR A 60 -5.835 7.296 -27.435 1.00 13.35 C ATOM 415 CE2 TYR A 60 -5.624 7.030 -25.054 1.00 12.78 C ATOM 416 CZ TYR A 60 -5.125 7.491 -26.260 1.00 12.54 C ATOM 417 OH TYR A 60 -3.910 8.137 -26.281 1.00 12.17 O ATOM 418 HH TYR A 60 -3.208 7.528 -25.940 1.00 0.00 H ATOM 419 H TYR A 60 -10.927 3.924 -25.846 1.00 0.00 H ATOM 420 N ILE A 61 -8.217 3.066 -24.283 1.00 12.87 N ATOM 421 CA ILE A 61 -7.355 2.415 -23.296 1.00 15.05 C ATOM 422 C ILE A 61 -7.028 0.961 -23.654 1.00 15.79 C ATOM 423 O ILE A 61 -5.895 0.498 -23.458 1.00 16.19 O ATOM 424 CB ILE A 61 -8.016 2.444 -21.896 1.00 15.33 C ATOM 425 CG1 ILE A 61 -8.114 3.897 -21.410 1.00 16.12 C ATOM 426 CG2 ILE A 61 -7.213 1.588 -20.921 1.00 15.77 C ATOM 427 CD1 ILE A 61 -8.922 4.083 -20.140 1.00 14.99 C ATOM 428 H ILE A 61 -9.154 3.407 -23.987 1.00 0.00 H ATOM 429 N MET A 62 -8.019 0.238 -24.170 1.00 14.82 N ATOM 430 CA MET A 62 -7.808 -1.158 -24.542 1.00 16.83 C ATOM 431 C MET A 62 -7.008 -1.345 -25.820 1.00 17.42 C ATOM 432 O MET A 62 -6.154 -2.232 -25.893 1.00 17.78 O ATOM 433 CB MET A 62 -9.146 -1.893 -24.694 1.00 15.73 C ATOM 434 CG MET A 62 -9.993 -1.922 -23.438 1.00 17.97 C ATOM 435 SD MET A 62 -9.149 -2.605 -22.000 1.00 19.49 S ATOM 436 CE MET A 62 -8.822 -4.287 -22.553 1.00 19.34 C ATOM 437 H MET A 62 -8.954 0.672 -24.310 1.00 0.00 H ATOM 438 N THR A 63 -7.279 -0.532 -26.836 1.00 17.64 N ATOM 439 CA THR A 63 -6.550 -0.697 -28.088 1.00 18.56 C ATOM 440 C THR A 63 -5.101 -0.279 -27.948 1.00 18.76 C ATOM 441 O THR A 63 -4.232 -0.822 -28.629 1.00 18.91 O ATOM 442 CB THR A 63 -7.183 0.090 -29.249 1.00 19.32 C ATOM 443 OG1 THR A 63 -6.993 1.494 -29.051 1.00 24.22 O ATOM 444 CG2 THR A 63 -8.661 -0.209 -29.343 1.00 16.76 C ATOM 445 HG1 THR A 63 -7.421 1.767 -28.201 1.00 0.00 H ATOM 446 H THR A 63 -8.000 0.211 -26.739 1.00 0.00 H ATOM 447 N LYS A 64 -4.846 0.684 -27.066 1.00 17.85 N ATOM 448 CA LYS A 64 -3.483 1.169 -26.839 1.00 18.77 C ATOM 449 C LYS A 64 -2.822 0.361 -25.730 1.00 18.90 C ATOM 450 O LYS A 64 -1.663 0.589 -25.357 1.00 19.08 O ATOM 451 CB LYS A 64 -3.481 2.643 -26.471 1.00 17.63 C ATOM 452 CG LYS A 64 -3.915 3.521 -27.631 1.00 17.20 C ATOM 453 CD LYS A 64 -3.455 4.960 -27.454 1.00 16.22 C ATOM 454 CE LYS A 64 -1.970 5.127 -27.774 1.00 14.75 C ATOM 455 NZ LYS A 64 -1.567 6.561 -27.775 1.00 13.97 N ATOM 456 HZ1 LYS A 64 -2.118 7.074 -28.493 1.00 0.00 H ATOM 457 HZ2 LYS A 64 -1.749 6.972 -26.837 1.00 0.00 H ATOM 458 HZ3 LYS A 64 -0.553 6.635 -27.996 1.00 0.00 H ATOM 459 H LYS A 64 -5.631 1.101 -26.526 1.00 0.00 H ATOM 460 N ARG A 65 -3.572 -0.604 -25.211 1.00 19.39 N ATOM 461 CA ARG A 65 -3.082 -1.502 -24.166 1.00 20.33 C ATOM 462 C ARG A 65 -2.530 -0.744 -22.934 1.00 20.14 C ATOM 463 O ARG A 65 -1.527 -1.140 -22.366 1.00 18.45 O ATOM 464 CB ARG A 65 -2.024 -2.452 -24.796 1.00 23.60 C ATOM 465 CG ARG A 65 -2.228 -2.880 -26.290 1.00 26.96 C ATOM 466 CD ARG A 65 -2.013 -4.382 -26.554 1.00 31.82 C ATOM 467 NE ARG A 65 -1.531 -4.768 -27.892 1.00 34.92 N ATOM 468 CZ ARG A 65 -1.768 -5.935 -28.476 1.00 36.85 C ATOM 469 NH1 ARG A 65 -2.487 -6.820 -27.842 1.00 38.64 N ATOM 470 NH2 ARG A 65 -1.308 -6.205 -29.690 1.00 38.70 N ATOM 471 HE ARG A 65 -0.963 -4.074 -28.418 1.00 0.00 H ATOM 472 HH12 ARG A 65 -2.685 -7.741 -28.282 1.00 0.00 H ATOM 473 HH11 ARG A 65 -2.863 -6.604 -26.896 1.00 0.00 H ATOM 474 HH22 ARG A 65 -1.506 -7.127 -30.128 1.00 0.00 H ATOM 475 HH21 ARG A 65 -0.749 -5.495 -30.204 1.00 0.00 H ATOM 476 H ARG A 65 -4.544 -0.726 -25.561 1.00 0.00 H ATOM 477 N LEU A 66 -3.195 0.348 -22.543 1.00 18.73 N ATOM 478 CA LEU A 66 -2.758 1.115 -21.373 1.00 19.41 C ATOM 479 C LEU A 66 -3.259 0.378 -20.129 1.00 19.80 C ATOM 480 O LEU A 66 -2.873 0.676 -18.996 1.00 18.89 O ATOM 481 CB LEU A 66 -3.319 2.543 -21.403 1.00 18.63 C ATOM 482 CG LEU A 66 -2.883 3.392 -22.607 1.00 18.80 C ATOM 483 CD1 LEU A 66 -3.532 4.776 -22.551 1.00 19.28 C ATOM 484 CD2 LEU A 66 -1.366 3.519 -22.627 1.00 19.09 C ATOM 485 H LEU A 66 -4.033 0.657 -23.076 1.00 0.00 H ATOM 486 N TYR A 67 -4.141 -0.582 -20.377 1.00 20.66 N ATOM 487 CA TYR A 67 -4.735 -1.420 -19.351 1.00 22.32 C ATOM 488 C TYR A 67 -4.525 -2.874 -19.743 1.00 23.77 C ATOM 489 O TYR A 67 -5.090 -3.349 -20.732 1.00 23.63 O ATOM 490 CB TYR A 67 -6.246 -1.176 -19.225 1.00 21.97 C ATOM 491 CG TYR A 67 -6.910 -2.096 -18.221 1.00 22.72 C ATOM 492 CD1 TYR A 67 -8.116 -2.742 -18.517 1.00 22.91 C ATOM 493 CD2 TYR A 67 -6.323 -2.338 -16.979 1.00 23.47 C ATOM 494 CE1 TYR A 67 -8.718 -3.610 -17.592 1.00 24.05 C ATOM 495 CE2 TYR A 67 -6.910 -3.203 -16.052 1.00 24.11 C ATOM 496 CZ TYR A 67 -8.113 -3.838 -16.366 1.00 24.96 C ATOM 497 OH TYR A 67 -8.703 -4.688 -15.450 1.00 25.65 O ATOM 498 HH TYR A 67 -8.084 -5.433 -15.246 1.00 0.00 H ATOM 499 H TYR A 67 -4.423 -0.744 -21.365 1.00 0.00 H ATOM 500 N ASP A 68 -3.703 -3.565 -18.966 1.00 25.87 N ATOM 501 CA ASP A 68 -3.411 -4.979 -19.184 1.00 28.14 C ATOM 502 C ASP A 68 -4.146 -5.667 -18.051 1.00 28.97 C ATOM 503 O ASP A 68 -3.847 -5.447 -16.893 1.00 28.31 O ATOM 504 CB ASP A 68 -1.911 -5.240 -19.048 1.00 29.03 C ATOM 505 CG ASP A 68 -1.528 -6.650 -19.452 1.00 30.99 C ATOM 506 OD1 ASP A 68 -2.315 -7.585 -19.188 1.00 31.00 O ATOM 507 OD2 ASP A 68 -0.440 -6.819 -20.043 1.00 32.73 O ATOM 508 H ASP A 68 -3.247 -3.080 -18.167 1.00 0.00 H ATOM 509 N GLU A 69 -5.113 -6.496 -18.401 1.00 30.15 N ATOM 510 CA GLU A 69 -5.900 -7.172 -17.412 1.00 31.76 C ATOM 511 C GLU A 69 -5.011 -8.047 -16.493 1.00 31.75 C ATOM 512 O GLU A 69 -5.438 -8.525 -15.424 1.00 32.02 O ATOM 513 CB GLU A 69 -7.016 -7.918 -18.138 1.00 33.58 C ATOM 514 CG GLU A 69 -7.836 -6.924 -19.018 1.00 36.26 C ATOM 515 CD GLU A 69 -9.047 -7.533 -19.709 1.00 38.04 C ATOM 516 OE1 GLU A 69 -10.052 -7.808 -19.015 1.00 39.36 O ATOM 517 OE2 GLU A 69 -8.995 -7.760 -20.946 1.00 39.56 O ATOM 518 H GLU A 69 -5.306 -6.661 -19.410 1.00 0.00 H ATOM 519 N LYS A 70 -3.741 -8.176 -16.868 1.00 31.28 N ATOM 520 CA LYS A 70 -2.786 -8.926 -16.074 1.00 31.18 C ATOM 521 C LYS A 70 -2.251 -8.041 -14.945 1.00 30.92 C ATOM 522 O LYS A 70 -1.657 -8.544 -13.985 1.00 30.55 O ATOM 523 CB LYS A 70 -1.634 -9.406 -16.963 1.00 31.57 C ATOM 524 H LYS A 70 -3.425 -7.728 -17.752 1.00 0.00 H ATOM 525 N GLN A 71 -2.484 -6.732 -15.032 1.00 30.14 N ATOM 526 CA GLN A 71 -1.954 -5.834 -14.005 1.00 29.25 C ATOM 527 C GLN A 71 -2.929 -5.233 -12.982 1.00 29.42 C ATOM 528 O GLN A 71 -2.943 -4.026 -12.718 1.00 29.32 O ATOM 529 CB GLN A 71 -1.130 -4.743 -14.688 1.00 29.11 C ATOM 530 CG GLN A 71 -0.157 -5.380 -15.677 1.00 27.23 C ATOM 531 CD GLN A 71 0.788 -4.415 -16.364 1.00 27.22 C ATOM 532 OE1 GLN A 71 0.429 -3.283 -16.681 1.00 26.90 O ATOM 533 NE2 GLN A 71 2.001 -4.883 -16.631 1.00 27.00 N ATOM 534 HE22 GLN A 71 2.261 -5.848 -16.343 1.00 0.00 H ATOM 535 HE21 GLN A 71 2.692 -4.285 -17.128 1.00 0.00 H ATOM 536 H GLN A 71 -3.039 -6.351 -15.825 1.00 0.00 H ATOM 537 N GLN A 72 -3.736 -6.108 -12.398 1.00 28.65 N ATOM 538 CA GLN A 72 -4.672 -5.759 -11.335 1.00 27.91 C ATOM 539 C GLN A 72 -5.458 -4.445 -11.406 1.00 26.64 C ATOM 540 O GLN A 72 -5.319 -3.568 -10.551 1.00 26.27 O ATOM 541 CB GLN A 72 -3.893 -5.847 -10.011 1.00 29.45 C ATOM 542 CG GLN A 72 -2.984 -7.066 -9.975 1.00 32.08 C ATOM 543 CD GLN A 72 -1.910 -7.090 -8.890 1.00 33.28 C ATOM 544 OE1 GLN A 72 -1.056 -6.209 -8.818 1.00 35.36 O ATOM 545 NE2 GLN A 72 -1.988 -8.082 -8.011 1.00 34.88 N ATOM 546 HE22 GLN A 72 -2.727 -8.807 -8.109 1.00 0.00 H ATOM 547 HE21 GLN A 72 -1.310 -8.134 -7.224 1.00 0.00 H ATOM 548 H GLN A 72 -3.700 -7.098 -12.715 1.00 0.00 H ATOM 549 N HIS A 73 -6.290 -4.343 -12.435 1.00 25.67 N ATOM 550 CA HIS A 73 -7.182 -3.216 -12.631 1.00 24.61 C ATOM 551 C HIS A 73 -6.611 -1.821 -12.788 1.00 22.78 C ATOM 552 O HIS A 73 -7.373 -0.855 -12.848 1.00 22.11 O ATOM 553 CB HIS A 73 -8.205 -3.178 -11.486 1.00 26.91 C ATOM 554 CG HIS A 73 -8.956 -4.455 -11.305 1.00 29.18 C ATOM 555 ND1 HIS A 73 -8.977 -5.145 -10.106 1.00 30.35 N ATOM 556 CD2 HIS A 73 -9.712 -5.175 -12.161 1.00 29.88 C ATOM 557 CE1 HIS A 73 -9.707 -6.231 -10.243 1.00 31.31 C ATOM 558 NE2 HIS A 73 -10.169 -6.276 -11.483 1.00 31.04 N ATOM 559 H HIS A 73 -6.303 -5.110 -13.137 1.00 0.00 H ATOM 560 N ILE A 74 -5.300 -1.675 -12.855 1.00 20.52 N ATOM 561 CA ILE A 74 -4.757 -0.333 -12.979 1.00 19.63 C ATOM 562 C ILE A 74 -4.356 0.059 -14.400 1.00 18.66 C ATOM 563 O ILE A 74 -3.736 -0.721 -15.138 1.00 18.85 O ATOM 564 CB ILE A 74 -3.543 -0.128 -12.028 1.00 20.58 C ATOM 565 CG1 ILE A 74 -3.987 -0.266 -10.558 1.00 20.82 C ATOM 566 CG2 ILE A 74 -2.918 1.242 -12.281 1.00 20.12 C ATOM 567 CD1 ILE A 74 -4.529 1.009 -9.913 1.00 22.90 C ATOM 568 H ILE A 74 -4.670 -2.502 -12.820 1.00 0.00 H ATOM 569 N VAL A 75 -4.733 1.270 -14.787 1.00 16.96 N ATOM 570 CA VAL A 75 -4.396 1.793 -16.101 1.00 15.96 C ATOM 571 C VAL A 75 -3.158 2.661 -15.911 1.00 15.32 C ATOM 572 O VAL A 75 -3.131 3.518 -15.039 1.00 15.28 O ATOM 573 CB VAL A 75 -5.527 2.683 -16.662 1.00 16.67 C ATOM 574 CG1 VAL A 75 -5.110 3.274 -17.998 1.00 15.94 C ATOM 575 CG2 VAL A 75 -6.794 1.869 -16.814 1.00 16.36 C ATOM 576 H VAL A 75 -5.284 1.861 -14.133 1.00 0.00 H ATOM 577 N TYR A 76 -2.134 2.415 -16.719 1.00 15.51 N ATOM 578 CA TYR A 76 -0.895 3.181 -16.639 1.00 15.80 C ATOM 579 C TYR A 76 -0.883 4.124 -17.830 1.00 15.46 C ATOM 580 O TYR A 76 -0.865 3.688 -18.982 1.00 15.68 O ATOM 581 CB TYR A 76 0.301 2.235 -16.672 1.00 16.34 C ATOM 582 CG TYR A 76 0.391 1.383 -15.429 1.00 17.61 C ATOM 583 CD1 TYR A 76 0.996 1.873 -14.273 1.00 17.63 C ATOM 584 CD2 TYR A 76 -0.147 0.099 -15.398 1.00 16.30 C ATOM 585 CE1 TYR A 76 1.071 1.108 -13.117 1.00 18.57 C ATOM 586 CE2 TYR A 76 -0.082 -0.682 -14.243 1.00 18.43 C ATOM 587 CZ TYR A 76 0.530 -0.171 -13.107 1.00 18.12 C ATOM 588 OH TYR A 76 0.611 -0.927 -11.962 1.00 17.65 O ATOM 589 HH TYR A 76 -0.301 -1.158 -11.656 1.00 0.00 H ATOM 590 H TYR A 76 -2.217 1.657 -17.427 1.00 0.00 H ATOM 591 N CYS A 77 -0.873 5.424 -17.549 1.00 15.88 N ATOM 592 CA CYS A 77 -0.958 6.414 -18.607 1.00 16.01 C ATOM 593 C CYS A 77 0.013 7.585 -18.533 1.00 16.25 C ATOM 594 O CYS A 77 -0.218 8.615 -19.156 1.00 15.14 O ATOM 595 CB CYS A 77 -2.384 6.957 -18.626 1.00 14.98 C ATOM 596 SG CYS A 77 -2.952 7.496 -16.981 1.00 16.54 S ATOM 597 H CYS A 77 -0.803 5.735 -16.559 1.00 0.00 H ATOM 598 N SER A 78 1.098 7.441 -17.791 1.00 16.37 N ATOM 599 CA SER A 78 2.043 8.542 -17.666 1.00 18.02 C ATOM 600 C SER A 78 2.819 8.797 -18.960 1.00 18.40 C ATOM 601 O SER A 78 3.440 9.838 -19.118 1.00 18.00 O ATOM 602 CB SER A 78 3.018 8.271 -16.524 1.00 18.11 C ATOM 603 OG SER A 78 3.869 7.203 -16.861 1.00 19.14 O ATOM 604 HG SER A 78 4.497 7.035 -16.115 1.00 0.00 H ATOM 605 H SER A 78 1.276 6.543 -17.298 1.00 0.00 H ATOM 606 N ASN A 79 2.779 7.831 -19.873 1.00 18.12 N ATOM 607 CA ASN A 79 3.470 7.941 -21.160 1.00 18.19 C ATOM 608 C ASN A 79 2.440 8.124 -22.276 1.00 17.47 C ATOM 609 O ASN A 79 2.689 7.766 -23.425 1.00 18.01 O ATOM 610 CB ASN A 79 4.282 6.671 -21.427 1.00 17.60 C ATOM 611 CG ASN A 79 3.399 5.453 -21.634 1.00 19.57 C ATOM 612 OD1 ASN A 79 2.239 5.432 -21.213 1.00 20.94 O ATOM 613 ND2 ASN A 79 3.944 4.426 -22.271 1.00 19.74 N ATOM 614 HD22 ASN A 79 4.926 4.486 -22.610 1.00 0.00 H ATOM 615 HD21 ASN A 79 3.390 3.561 -22.432 1.00 0.00 H ATOM 616 H ASN A 79 2.238 6.967 -19.666 1.00 0.00 H ATOM 617 N ASP A 80 1.288 8.688 -21.924 1.00 17.03 N ATOM 618 CA ASP A 80 0.217 8.876 -22.888 1.00 16.31 C ATOM 619 C ASP A 80 -0.532 10.178 -22.664 1.00 16.37 C ATOM 620 O ASP A 80 -0.538 10.725 -21.557 1.00 16.65 O ATOM 621 CB ASP A 80 -0.754 7.698 -22.793 1.00 14.95 C ATOM 622 CG ASP A 80 -1.658 7.579 -24.005 1.00 15.24 C ATOM 623 OD1 ASP A 80 -2.711 8.236 -24.051 1.00 15.84 O ATOM 624 OD2 ASP A 80 -1.281 6.818 -24.928 1.00 15.29 O ATOM 625 H ASP A 80 1.151 9.000 -20.941 1.00 0.00 H ATOM 626 N LEU A 81 -1.162 10.668 -23.725 1.00 16.92 N ATOM 627 CA LEU A 81 -1.947 11.888 -23.634 1.00 17.22 C ATOM 628 C LEU A 81 -3.013 11.719 -22.555 1.00 16.45 C ATOM 629 O LEU A 81 -3.394 12.680 -21.895 1.00 16.70 O ATOM 630 CB LEU A 81 -2.617 12.171 -24.981 1.00 18.21 C ATOM 631 CG LEU A 81 -3.615 13.324 -25.005 1.00 18.79 C ATOM 632 CD1 LEU A 81 -2.880 14.601 -24.650 1.00 21.06 C ATOM 633 CD2 LEU A 81 -4.271 13.427 -26.379 1.00 20.39 C ATOM 634 H LEU A 81 -1.093 10.171 -24.636 1.00 0.00 H ATOM 635 N LEU A 82 -3.484 10.488 -22.366 1.00 15.69 N ATOM 636 CA LEU A 82 -4.509 10.240 -21.360 1.00 15.70 C ATOM 637 C LEU A 82 -4.056 10.707 -19.981 1.00 15.37 C ATOM 638 O LEU A 82 -4.859 11.192 -19.185 1.00 15.45 O ATOM 639 CB LEU A 82 -4.867 8.754 -21.302 1.00 15.41 C ATOM 640 CG LEU A 82 -5.937 8.355 -20.273 1.00 16.18 C ATOM 641 CD1 LEU A 82 -7.246 9.098 -20.533 1.00 15.42 C ATOM 642 CD2 LEU A 82 -6.158 6.854 -20.348 1.00 15.76 C ATOM 643 H LEU A 82 -3.119 9.700 -22.939 1.00 0.00 H ATOM 644 N GLY A 83 -2.763 10.554 -19.714 1.00 15.77 N ATOM 645 CA GLY A 83 -2.218 10.970 -18.440 1.00 16.53 C ATOM 646 C GLY A 83 -2.271 12.481 -18.310 1.00 16.56 C ATOM 647 O GLY A 83 -2.478 13.007 -17.223 1.00 16.74 O ATOM 648 H GLY A 83 -2.137 10.131 -20.428 1.00 0.00 H ATOM 649 N ASP A 84 -2.078 13.176 -19.426 1.00 17.85 N ATOM 650 CA ASP A 84 -2.129 14.630 -19.428 1.00 18.20 C ATOM 651 C ASP A 84 -3.565 15.097 -19.186 1.00 18.39 C ATOM 652 O ASP A 84 -3.801 16.083 -18.483 1.00 17.55 O ATOM 653 CB ASP A 84 -1.618 15.179 -20.765 1.00 19.90 C ATOM 654 CG ASP A 84 -0.169 14.818 -21.021 1.00 21.98 C ATOM 655 OD1 ASP A 84 0.565 14.583 -20.039 1.00 24.27 O ATOM 656 OD2 ASP A 84 0.245 14.774 -22.190 1.00 23.90 O ATOM 657 H ASP A 84 -1.887 12.671 -20.315 1.00 0.00 H ATOM 658 N LEU A 85 -4.511 14.362 -19.758 1.00 17.99 N ATOM 659 CA LEU A 85 -5.941 14.648 -19.638 1.00 19.36 C ATOM 660 C LEU A 85 -6.460 14.489 -18.204 1.00 18.70 C ATOM 661 O LEU A 85 -7.176 15.346 -17.693 1.00 18.79 O ATOM 662 CB LEU A 85 -6.728 13.711 -20.554 1.00 21.15 C ATOM 663 CG LEU A 85 -7.095 14.155 -21.973 1.00 24.19 C ATOM 664 CD1 LEU A 85 -7.456 12.947 -22.812 1.00 24.99 C ATOM 665 CD2 LEU A 85 -8.262 15.121 -21.909 1.00 24.59 C ATOM 666 H LEU A 85 -4.220 13.538 -20.322 1.00 0.00 H ATOM 667 N PHE A 86 -6.097 13.374 -17.583 1.00 18.61 N ATOM 668 CA PHE A 86 -6.526 13.058 -16.220 1.00 19.20 C ATOM 669 C PHE A 86 -5.639 13.620 -15.107 1.00 19.96 C ATOM 670 O PHE A 86 -6.038 13.640 -13.943 1.00 20.90 O ATOM 671 CB PHE A 86 -6.650 11.539 -16.071 1.00 18.21 C ATOM 672 CG PHE A 86 -7.909 10.967 -16.677 1.00 17.98 C ATOM 673 CD1 PHE A 86 -8.743 11.752 -17.467 1.00 18.07 C ATOM 674 CD2 PHE A 86 -8.255 9.646 -16.447 1.00 17.68 C ATOM 675 CE1 PHE A 86 -9.908 11.226 -18.021 1.00 18.39 C ATOM 676 CE2 PHE A 86 -9.422 9.105 -16.997 1.00 19.07 C ATOM 677 CZ PHE A 86 -10.244 9.902 -17.783 1.00 17.61 C ATOM 678 H PHE A 86 -5.484 12.699 -18.084 1.00 0.00 H ATOM 679 N GLY A 87 -4.442 14.080 -15.459 1.00 19.80 N ATOM 680 CA GLY A 87 -3.561 14.627 -14.441 1.00 20.09 C ATOM 681 C GLY A 87 -3.040 13.611 -13.437 1.00 19.54 C ATOM 682 O GLY A 87 -2.679 13.968 -12.314 1.00 19.23 O ATOM 683 H GLY A 87 -4.139 14.049 -16.453 1.00 0.00 H ATOM 684 N VAL A 88 -2.999 12.343 -13.834 1.00 19.12 N ATOM 685 CA VAL A 88 -2.493 11.281 -12.958 1.00 19.32 C ATOM 686 C VAL A 88 -1.653 10.303 -13.773 1.00 19.06 C ATOM 687 O VAL A 88 -1.857 10.162 -14.980 1.00 18.51 O ATOM 688 CB VAL A 88 -3.639 10.482 -12.290 1.00 19.63 C ATOM 689 CG1 VAL A 88 -4.473 11.392 -11.418 1.00 19.52 C ATOM 690 CG2 VAL A 88 -4.489 9.794 -13.359 1.00 19.29 C ATOM 691 H VAL A 88 -3.333 12.098 -14.788 1.00 0.00 H ATOM 692 N PRO A 89 -0.695 9.617 -13.129 1.00 18.76 N ATOM 693 CA PRO A 89 0.143 8.658 -13.861 1.00 17.93 C ATOM 694 C PRO A 89 -0.539 7.297 -14.030 1.00 17.51 C ATOM 695 O PRO A 89 -0.147 6.501 -14.879 1.00 17.64 O ATOM 696 CB PRO A 89 1.388 8.569 -12.989 1.00 19.04 C ATOM 697 CG PRO A 89 0.800 8.642 -11.609 1.00 19.21 C ATOM 698 CD PRO A 89 -0.220 9.768 -11.739 1.00 18.89 C ATOM 699 N SER A 90 -1.556 7.044 -13.216 1.00 16.04 N ATOM 700 CA SER A 90 -2.289 5.780 -13.272 1.00 15.64 C ATOM 701 C SER A 90 -3.580 5.912 -12.471 1.00 14.88 C ATOM 702 O SER A 90 -3.763 6.879 -11.733 1.00 14.21 O ATOM 703 CB SER A 90 -1.452 4.661 -12.653 1.00 15.24 C ATOM 704 OG SER A 90 -1.373 4.846 -11.243 1.00 16.84 O ATOM 705 HG SER A 90 -2.285 4.827 -10.857 1.00 0.00 H ATOM 706 H SER A 90 -1.839 7.763 -12.520 1.00 0.00 H ATOM 707 N PHE A 91 -4.468 4.936 -12.627 1.00 15.43 N ATOM 708 CA PHE A 91 -5.728 4.908 -11.888 1.00 15.44 C ATOM 709 C PHE A 91 -6.387 3.546 -12.032 1.00 15.64 C ATOM 710 O PHE A 91 -6.093 2.811 -12.973 1.00 15.04 O ATOM 711 CB PHE A 91 -6.673 6.022 -12.365 1.00 15.48 C ATOM 712 CG PHE A 91 -7.125 5.887 -13.794 1.00 15.24 C ATOM 713 CD1 PHE A 91 -8.276 5.173 -14.119 1.00 15.47 C ATOM 714 CD2 PHE A 91 -6.418 6.517 -14.818 1.00 15.64 C ATOM 715 CE1 PHE A 91 -8.717 5.094 -15.441 1.00 14.93 C ATOM 716 CE2 PHE A 91 -6.853 6.440 -16.137 1.00 15.80 C ATOM 717 CZ PHE A 91 -8.004 5.728 -16.447 1.00 15.09 C ATOM 718 H PHE A 91 -4.260 4.168 -13.296 1.00 0.00 H ATOM 719 N SER A 92 -7.262 3.208 -11.088 1.00 16.40 N ATOM 720 CA SER A 92 -7.973 1.934 -11.101 1.00 16.83 C ATOM 721 C SER A 92 -9.239 2.007 -11.943 1.00 18.03 C ATOM 722 O SER A 92 -10.000 2.967 -11.851 1.00 17.21 O ATOM 723 CB SER A 92 -8.364 1.520 -9.680 1.00 17.13 C ATOM 724 OG SER A 92 -9.148 0.342 -9.721 1.00 18.21 O ATOM 725 HG SER A 92 -9.397 0.080 -8.799 1.00 0.00 H ATOM 726 H SER A 92 -7.446 3.876 -10.313 1.00 0.00 H ATOM 727 N VAL A 93 -9.461 0.980 -12.760 1.00 17.70 N ATOM 728 CA VAL A 93 -10.644 0.935 -13.602 1.00 18.29 C ATOM 729 C VAL A 93 -11.896 0.680 -12.781 1.00 18.97 C ATOM 730 O VAL A 93 -13.013 0.843 -13.288 1.00 18.88 O ATOM 731 CB VAL A 93 -10.557 -0.179 -14.676 1.00 19.00 C ATOM 732 CG1 VAL A 93 -9.367 0.062 -15.574 1.00 19.01 C ATOM 733 CG2 VAL A 93 -10.447 -1.552 -14.018 1.00 18.55 C ATOM 734 H VAL A 93 -8.777 0.198 -12.796 1.00 0.00 H ATOM 735 N LYS A 94 -11.717 0.287 -11.523 1.00 19.54 N ATOM 736 CA LYS A 94 -12.836 -0.025 -10.636 1.00 20.82 C ATOM 737 C LYS A 94 -13.292 1.150 -9.754 1.00 20.98 C ATOM 738 O LYS A 94 -14.331 1.071 -9.097 1.00 21.22 O ATOM 739 CB LYS A 94 -12.464 -1.202 -9.727 1.00 22.46 C ATOM 740 CG LYS A 94 -12.137 -2.519 -10.434 1.00 24.43 C ATOM 741 CD LYS A 94 -13.400 -3.312 -10.725 1.00 26.75 C ATOM 742 CE LYS A 94 -13.043 -4.674 -11.318 1.00 29.20 C ATOM 743 NZ LYS A 94 -14.081 -5.255 -12.240 1.00 31.54 N ATOM 744 HZ1 LYS A 94 -14.974 -5.379 -11.721 1.00 0.00 H ATOM 745 HZ2 LYS A 94 -14.231 -4.609 -13.041 1.00 0.00 H ATOM 746 HZ3 LYS A 94 -13.753 -6.177 -12.593 1.00 0.00 H ATOM 747 H LYS A 94 -10.747 0.199 -11.158 1.00 0.00 H ATOM 748 N GLU A 95 -12.522 2.230 -9.733 1.00 20.38 N ATOM 749 CA GLU A 95 -12.887 3.392 -8.932 1.00 20.36 C ATOM 750 C GLU A 95 -13.570 4.386 -9.861 1.00 19.12 C ATOM 751 O GLU A 95 -12.997 5.403 -10.267 1.00 18.01 O ATOM 752 CB GLU A 95 -11.638 3.986 -8.276 1.00 22.59 C ATOM 753 CG GLU A 95 -11.171 3.139 -7.112 1.00 25.48 C ATOM 754 CD GLU A 95 -9.784 3.477 -6.626 1.00 27.63 C ATOM 755 OE1 GLU A 95 -9.224 4.509 -7.046 1.00 29.41 O ATOM 756 OE2 GLU A 95 -9.256 2.701 -5.807 1.00 30.87 O ATOM 757 H GLU A 95 -11.647 2.248 -10.295 1.00 0.00 H ATOM 758 N HIS A 96 -14.822 4.070 -10.177 1.00 18.10 N ATOM 759 CA HIS A 96 -15.634 4.861 -11.094 1.00 16.46 C ATOM 760 C HIS A 96 -15.926 6.300 -10.695 1.00 16.23 C ATOM 761 O HIS A 96 -15.915 7.188 -11.546 1.00 16.10 O ATOM 762 CB HIS A 96 -16.948 4.121 -11.378 1.00 17.04 C ATOM 763 CG HIS A 96 -16.751 2.798 -12.061 1.00 17.20 C ATOM 764 ND1 HIS A 96 -17.806 2.005 -12.459 1.00 17.56 N ATOM 765 CD2 HIS A 96 -15.628 2.141 -12.422 1.00 17.18 C ATOM 766 CE1 HIS A 96 -17.335 0.915 -13.042 1.00 18.11 C ATOM 767 NE2 HIS A 96 -16.018 0.970 -13.035 1.00 17.21 N ATOM 768 H HIS A 96 -15.242 3.219 -9.750 1.00 0.00 H ATOM 769 N ARG A 97 -16.203 6.538 -9.417 1.00 16.49 N ATOM 770 CA ARG A 97 -16.466 7.896 -8.976 1.00 16.98 C ATOM 771 C ARG A 97 -15.305 8.815 -9.362 1.00 16.65 C ATOM 772 O ARG A 97 -15.525 9.888 -9.906 1.00 15.55 O ATOM 773 CB ARG A 97 -16.710 7.926 -7.456 1.00 18.45 C ATOM 774 CG ARG A 97 -18.030 7.257 -7.028 1.00 22.31 C ATOM 775 CD ARG A 97 -18.199 7.218 -5.522 1.00 26.00 C ATOM 776 NE ARG A 97 -17.148 6.417 -4.871 1.00 30.79 N ATOM 777 CZ ARG A 97 -17.329 5.339 -4.119 1.00 32.33 C ATOM 778 NH1 ARG A 97 -18.541 4.870 -3.884 1.00 34.89 N ATOM 779 NH2 ARG A 97 -16.282 4.739 -3.596 1.00 33.63 N ATOM 780 HE ARG A 97 -16.166 6.728 -5.015 1.00 0.00 H ATOM 781 HH12 ARG A 97 -18.665 4.024 -3.292 1.00 0.00 H ATOM 782 HH11 ARG A 97 -19.371 5.347 -4.291 1.00 0.00 H ATOM 783 HH22 ARG A 97 -16.409 3.893 -3.005 1.00 0.00 H ATOM 784 HH21 ARG A 97 -15.327 5.110 -3.774 1.00 0.00 H ATOM 785 H ARG A 97 -16.231 5.754 -8.735 1.00 0.00 H ATOM 786 N LYS A 98 -14.075 8.378 -9.114 1.00 16.93 N ATOM 787 CA LYS A 98 -12.906 9.194 -9.445 1.00 16.70 C ATOM 788 C LYS A 98 -12.752 9.384 -10.962 1.00 15.64 C ATOM 789 O LYS A 98 -12.330 10.443 -11.430 1.00 14.73 O ATOM 790 CB LYS A 98 -11.639 8.554 -8.869 1.00 18.40 C ATOM 791 CG LYS A 98 -11.743 8.193 -7.402 1.00 21.96 C ATOM 792 CD LYS A 98 -10.451 7.591 -6.896 1.00 25.06 C ATOM 793 CE LYS A 98 -10.606 7.251 -5.431 1.00 26.93 C ATOM 794 NZ LYS A 98 -9.290 7.010 -4.772 1.00 29.76 N ATOM 795 HZ1 LYS A 98 -8.809 6.216 -5.241 1.00 0.00 H ATOM 796 HZ2 LYS A 98 -8.704 7.866 -4.847 1.00 0.00 H ATOM 797 HZ3 LYS A 98 -9.443 6.780 -3.769 1.00 0.00 H ATOM 798 H LYS A 98 -13.941 7.443 -8.679 1.00 0.00 H ATOM 799 N ILE A 99 -13.113 8.361 -11.727 1.00 15.12 N ATOM 800 CA ILE A 99 -13.019 8.433 -13.182 1.00 14.35 C ATOM 801 C ILE A 99 -13.987 9.493 -13.704 1.00 14.23 C ATOM 802 O ILE A 99 -13.628 10.327 -14.536 1.00 14.05 O ATOM 803 CB ILE A 99 -13.328 7.053 -13.805 1.00 14.02 C ATOM 804 CG1 ILE A 99 -12.207 6.073 -13.438 1.00 14.48 C ATOM 805 CG2 ILE A 99 -13.481 7.171 -15.323 1.00 15.07 C ATOM 806 CD1 ILE A 99 -12.495 4.626 -13.803 1.00 12.97 C ATOM 807 H ILE A 99 -13.470 7.492 -11.281 1.00 0.00 H ATOM 808 N TYR A 100 -15.215 9.470 -13.207 1.00 14.18 N ATOM 809 CA TYR A 100 -16.184 10.475 -13.630 1.00 14.35 C ATOM 810 C TYR A 100 -15.677 11.888 -13.367 1.00 13.26 C ATOM 811 O TYR A 100 -15.827 12.773 -14.204 1.00 13.74 O ATOM 812 CB TYR A 100 -17.502 10.293 -12.898 1.00 14.92 C ATOM 813 CG TYR A 100 -18.428 9.349 -13.590 1.00 15.99 C ATOM 814 CD1 TYR A 100 -19.120 9.739 -14.737 1.00 16.63 C ATOM 815 CD2 TYR A 100 -18.590 8.049 -13.127 1.00 17.88 C ATOM 816 CE1 TYR A 100 -19.962 8.854 -15.397 1.00 17.18 C ATOM 817 CE2 TYR A 100 -19.422 7.164 -13.773 1.00 17.97 C ATOM 818 CZ TYR A 100 -20.102 7.566 -14.914 1.00 18.47 C ATOM 819 OH TYR A 100 -20.917 6.661 -15.548 1.00 19.10 O ATOM 820 HH TYR A 100 -21.626 6.363 -14.924 1.00 0.00 H ATOM 821 H TYR A 100 -15.487 8.739 -12.519 1.00 0.00 H ATOM 822 N THR A 101 -15.090 12.091 -12.195 1.00 13.38 N ATOM 823 CA THR A 101 -14.587 13.406 -11.816 1.00 14.01 C ATOM 824 C THR A 101 -13.471 13.846 -12.747 1.00 13.30 C ATOM 825 O THR A 101 -13.401 15.008 -13.143 1.00 13.24 O ATOM 826 CB THR A 101 -14.091 13.396 -10.350 1.00 14.02 C ATOM 827 OG1 THR A 101 -15.185 13.033 -9.497 1.00 15.38 O ATOM 828 CG2 THR A 101 -13.559 14.762 -9.938 1.00 14.73 C ATOM 829 HG1 THR A 101 -14.879 13.023 -8.556 1.00 0.00 H ATOM 830 H THR A 101 -14.986 11.296 -11.533 1.00 0.00 H ATOM 831 N MET A 102 -12.596 12.915 -13.102 1.00 13.22 N ATOM 832 CA MET A 102 -11.500 13.259 -13.995 1.00 12.61 C ATOM 833 C MET A 102 -12.019 13.590 -15.392 1.00 12.82 C ATOM 834 O MET A 102 -11.535 14.511 -16.042 1.00 12.69 O ATOM 835 CB MET A 102 -10.495 12.111 -14.064 1.00 12.58 C ATOM 836 CG MET A 102 -9.727 11.927 -12.783 1.00 12.60 C ATOM 837 SD MET A 102 -8.349 10.767 -12.937 1.00 16.22 S ATOM 838 CE MET A 102 -9.247 9.196 -13.054 1.00 14.18 C ATOM 839 H MET A 102 -12.693 11.943 -12.744 1.00 0.00 H ATOM 840 N ILE A 103 -13.011 12.834 -15.848 1.00 11.88 N ATOM 841 CA ILE A 103 -13.586 13.076 -17.162 1.00 12.78 C ATOM 842 C ILE A 103 -14.298 14.427 -17.224 1.00 12.44 C ATOM 843 O ILE A 103 -14.162 15.158 -18.206 1.00 11.57 O ATOM 844 CB ILE A 103 -14.586 11.963 -17.544 1.00 13.03 C ATOM 845 CG1 ILE A 103 -13.832 10.642 -17.732 1.00 12.80 C ATOM 846 CG2 ILE A 103 -15.343 12.343 -18.822 1.00 13.05 C ATOM 847 CD1 ILE A 103 -14.722 9.443 -17.955 1.00 13.13 C ATOM 848 H ILE A 103 -13.381 12.061 -15.259 1.00 0.00 H ATOM 849 N TYR A 104 -15.054 14.768 -16.183 1.00 12.45 N ATOM 850 CA TYR A 104 -15.784 16.027 -16.217 1.00 12.94 C ATOM 851 C TYR A 104 -14.909 17.269 -16.226 1.00 12.90 C ATOM 852 O TYR A 104 -15.360 18.352 -16.596 1.00 14.27 O ATOM 853 CB TYR A 104 -16.808 16.096 -15.080 1.00 13.02 C ATOM 854 CG TYR A 104 -18.137 15.514 -15.485 1.00 12.93 C ATOM 855 CD1 TYR A 104 -18.273 14.146 -15.725 1.00 14.31 C ATOM 856 CD2 TYR A 104 -19.244 16.334 -15.686 1.00 14.14 C ATOM 857 CE1 TYR A 104 -19.477 13.609 -16.155 1.00 14.64 C ATOM 858 CE2 TYR A 104 -20.461 15.803 -16.123 1.00 12.73 C ATOM 859 CZ TYR A 104 -20.562 14.441 -16.356 1.00 14.19 C ATOM 860 OH TYR A 104 -21.735 13.896 -16.822 1.00 15.13 O ATOM 861 HH TYR A 104 -21.624 12.918 -16.929 1.00 0.00 H ATOM 862 H TYR A 104 -15.122 14.142 -15.355 1.00 0.00 H ATOM 863 N ARG A 105 -13.654 17.118 -15.826 1.00 13.69 N ATOM 864 CA ARG A 105 -12.750 18.255 -15.842 1.00 14.07 C ATOM 865 C ARG A 105 -12.474 18.573 -17.310 1.00 14.76 C ATOM 866 O ARG A 105 -12.075 19.691 -17.662 1.00 14.60 O ATOM 867 CB ARG A 105 -11.428 17.904 -15.151 1.00 14.31 C ATOM 868 CG ARG A 105 -11.551 17.501 -13.694 1.00 15.22 C ATOM 869 CD ARG A 105 -12.181 18.606 -12.874 1.00 18.99 C ATOM 870 NE ARG A 105 -12.182 18.290 -11.441 1.00 21.43 N ATOM 871 CZ ARG A 105 -12.942 18.917 -10.548 1.00 21.79 C ATOM 872 NH1 ARG A 105 -13.759 19.887 -10.935 1.00 22.70 N ATOM 873 NH2 ARG A 105 -12.880 18.575 -9.270 1.00 23.82 N ATOM 874 HE ARG A 105 -11.553 17.533 -11.105 1.00 0.00 H ATOM 875 HH12 ARG A 105 -14.353 20.377 -10.236 1.00 0.00 H ATOM 876 HH11 ARG A 105 -13.806 20.158 -11.938 1.00 0.00 H ATOM 877 HH22 ARG A 105 -13.474 19.065 -8.571 1.00 0.00 H ATOM 878 HH21 ARG A 105 -12.237 17.816 -8.965 1.00 0.00 H ATOM 879 H ARG A 105 -13.318 16.189 -15.502 1.00 0.00 H ATOM 880 N ASN A 106 -12.705 17.573 -18.160 1.00 14.21 N ATOM 881 CA ASN A 106 -12.449 17.690 -19.592 1.00 14.33 C ATOM 882 C ASN A 106 -13.664 17.812 -20.515 1.00 14.54 C ATOM 883 O ASN A 106 -13.574 17.509 -21.704 1.00 13.48 O ATOM 884 CB ASN A 106 -11.602 16.505 -20.054 1.00 14.85 C ATOM 885 CG ASN A 106 -10.242 16.466 -19.387 1.00 17.14 C ATOM 886 OD1 ASN A 106 -10.058 15.841 -18.334 1.00 18.90 O ATOM 887 ND2 ASN A 106 -9.277 17.149 -19.991 1.00 16.14 N ATOM 888 HD22 ASN A 106 -9.476 17.660 -20.875 1.00 0.00 H ATOM 889 HD21 ASN A 106 -8.322 17.173 -19.580 1.00 0.00 H ATOM 890 H ASN A 106 -13.081 16.677 -17.790 1.00 0.00 H ATOM 891 N LEU A 107 -14.803 18.237 -19.991 1.00 14.36 N ATOM 892 CA LEU A 107 -15.962 18.394 -20.850 1.00 15.05 C ATOM 893 C LEU A 107 -16.874 19.469 -20.306 1.00 14.92 C ATOM 894 O LEU A 107 -16.676 19.958 -19.203 1.00 14.83 O ATOM 895 CB LEU A 107 -16.718 17.065 -20.983 1.00 16.38 C ATOM 896 CG LEU A 107 -17.277 16.451 -19.703 1.00 16.20 C ATOM 897 CD1 LEU A 107 -18.586 17.116 -19.307 1.00 18.35 C ATOM 898 CD2 LEU A 107 -17.503 14.975 -19.950 1.00 17.63 C ATOM 899 H LEU A 107 -14.866 18.456 -18.976 1.00 0.00 H ATOM 900 N VAL A 108 -17.863 19.839 -21.110 1.00 14.93 N ATOM 901 CA VAL A 108 -18.827 20.857 -20.741 1.00 15.28 C ATOM 902 C VAL A 108 -20.203 20.252 -20.957 1.00 15.16 C ATOM 903 O VAL A 108 -20.502 19.737 -22.033 1.00 14.63 O ATOM 904 CB VAL A 108 -18.681 22.118 -21.625 1.00 16.15 C ATOM 905 CG1 VAL A 108 -19.783 23.121 -21.295 1.00 17.32 C ATOM 906 CG2 VAL A 108 -17.315 22.755 -21.406 1.00 16.65 C ATOM 907 H VAL A 108 -17.950 19.381 -22.040 1.00 0.00 H ATOM 908 N VAL A 109 -21.035 20.298 -19.930 1.00 16.44 N ATOM 909 CA VAL A 109 -22.369 19.743 -20.033 1.00 17.92 C ATOM 910 C VAL A 109 -23.244 20.582 -20.946 1.00 19.97 C ATOM 911 O VAL A 109 -23.147 21.809 -20.957 1.00 19.72 O ATOM 912 CB VAL A 109 -23.042 19.651 -18.643 1.00 18.06 C ATOM 913 CG1 VAL A 109 -24.482 19.168 -18.779 1.00 18.42 C ATOM 914 CG2 VAL A 109 -22.259 18.705 -17.757 1.00 16.13 C ATOM 915 H VAL A 109 -20.728 20.737 -19.039 1.00 0.00 H ATOM 916 N VAL A 110 -24.074 19.890 -21.722 1.00 22.41 N ATOM 917 CA VAL A 110 -25.033 20.511 -22.624 1.00 26.32 C ATOM 918 C VAL A 110 -26.278 20.671 -21.777 1.00 28.06 C ATOM 919 O VAL A 110 -27.172 19.822 -21.920 1.00 29.64 O ATOM 920 CB VAL A 110 -25.403 19.599 -23.817 1.00 26.72 C ATOM 921 CG1 VAL A 110 -26.535 20.229 -24.628 1.00 28.80 C ATOM 922 CG2 VAL A 110 -24.192 19.356 -24.690 1.00 26.50 C ATOM 923 H VAL A 110 -24.036 18.851 -21.682 1.00 0.00 H TER 924 VAL A 110 HETATM 925 O HOH 1 0.018 9.660 -26.632 1.00 4.53 O HETATM 926 O HOH 2 -9.867 18.006 -22.723 1.00 20.45 O HETATM 927 O HOH 3 -8.348 20.475 -23.665 1.00 17.12 O HETATM 928 O HOH 4 -13.998 6.119 -7.471 1.00 30.16 O HETATM 929 O HOH 5 -24.534 11.703 -29.425 1.00 13.61 O HETATM 930 O HOH 6 -17.552 13.075 -37.707 1.00 16.41 O HETATM 931 O HOH 7 -26.959 2.429 -27.549 1.00 30.80 O HETATM 932 O HOH 8 -14.180 11.814 -36.894 1.00 18.56 O HETATM 933 O HOH 9 -16.801 2.384 -8.560 1.00 29.79 O HETATM 934 O HOH 10 -15.266 16.980 -12.075 1.00 19.21 O HETATM 935 O HOH 11 -29.691 10.454 -24.218 1.00 16.61 O HETATM 936 O HOH 12 -28.193 4.357 -18.941 1.00 18.29 O HETATM 937 O HOH 13 -24.737 6.270 -29.727 1.00 15.18 O HETATM 938 O HOH 14 -30.788 6.115 -13.068 1.00 15.17 O HETATM 939 O HOH 15 -12.520 10.160 -36.021 1.00 23.89 O HETATM 940 O HOH 16 -16.980 3.049 -6.589 1.00 33.77 O HETATM 941 O HOH 17 -19.219 8.951 -32.411 1.00 17.49 O HETATM 942 O HOH 18 -16.339 21.816 -24.484 1.00 19.26 O HETATM 943 O HOH 19 -28.070 3.646 -25.691 1.00 27.74 O HETATM 944 O HOH 20 -20.134 21.303 -17.358 1.00 18.34 O HETATM 945 O HOH 21 -27.770 6.128 -24.137 1.00 26.32 O HETATM 946 O HOH 22 -25.739 6.714 -26.172 1.00 18.78 O HETATM 947 O HOH 23 -10.094 23.155 -19.112 1.00 23.61 O HETATM 948 O HOH 24 -29.779 7.636 -24.717 1.00 23.53 O HETATM 949 O HOH 25 -23.768 15.223 -17.770 1.00 16.81 O HETATM 950 O HOH 26 -2.042 -2.186 -17.014 1.00 26.61 O HETATM 951 O HOH 27 0.776 0.646 -9.702 1.00 21.73 O HETATM 952 O HOH 28 -14.945 22.763 -26.704 1.00 23.24 O HETATM 953 O HOH 29 -3.545 3.750 -9.747 1.00 22.63 O HETATM 954 O HOH 30 -20.405 4.479 -6.422 1.00 34.75 O HETATM 955 O HOH 31 -17.697 19.713 -16.270 1.00 18.30 O HETATM 956 O HOH 32 -9.203 18.677 -30.588 1.00 22.16 O HETATM 957 O HOH 33 -13.516 20.639 -28.052 1.00 27.04 O HETATM 958 O HOH 34 2.235 5.350 -14.386 1.00 22.32 O HETATM 959 O HOH 35 -6.707 4.694 -30.486 1.00 23.11 O HETATM 960 O HOH 36 -5.697 10.614 -30.513 1.00 19.83 O HETATM 961 O HOH 37 -4.978 7.982 -9.534 1.00 25.20 O HETATM 962 O HOH 38 -7.236 -6.430 -13.777 1.00 36.43 O HETATM 963 O HOH 39 -4.289 10.355 -28.031 1.00 29.66 O HETATM 964 O HOH 40 2.316 1.758 -22.342 1.00 25.07 O HETATM 965 O HOH 41 -13.002 21.826 -14.845 1.00 24.23 O HETATM 966 O HOH 42 -9.094 15.325 -15.045 1.00 26.30 O HETATM 967 O HOH 43 -7.286 12.416 -33.007 1.00 22.52 O HETATM 968 O HOH 44 -14.253 5.232 -5.855 1.00 38.14 O HETATM 969 O HOH 45 -21.701 8.562 -3.607 1.00 31.51 O HETATM 970 O HOH 46 -18.950 3.382 -7.859 1.00 42.04 O HETATM 971 O HOH 47 -8.100 4.997 -9.186 1.00 31.40 O HETATM 972 O HOH 48 -14.566 12.110 -7.074 1.00 23.13 O HETATM 973 O HOH 49 -8.862 16.655 -32.638 1.00 39.96 O HETATM 974 O HOH 50 -14.232 7.475 -5.013 1.00 30.63 O HETATM 975 O HOH 51 -4.732 5.512 -8.124 1.00 31.97 O HETATM 976 O HOH 52 -4.861 -2.943 -29.814 1.00 27.30 O HETATM 977 O HOH 53 -0.981 -0.051 -7.713 1.00 28.16 O HETATM 978 O HOH 54 -26.714 18.359 -20.871 1.00 33.74 O HETATM 979 O HOH 55 -10.873 11.814 -9.502 1.00 25.01 O HETATM 980 O HOH 56 -25.762 17.256 -31.955 1.00 28.70 O HETATM 981 O HOH 57 3.068 3.976 -11.667 1.00 33.70 O HETATM 982 O HOH 58 -23.788 15.649 -31.875 1.00 28.01 O HETATM 983 O HOH 59 -8.473 15.364 -12.952 1.00 33.90 O HETATM 984 O HOH 60 -2.016 -2.726 -8.314 1.00 28.31 O HETATM 985 O HOH 61 -11.906 12.547 -7.016 1.00 39.78 O HETATM 986 O HOH 62 -1.102 -2.754 -11.144 1.00 27.55 O HETATM 987 O HOH 63 -20.460 2.922 -12.881 1.00 31.08 O HETATM 988 O HOH 64 -23.373 17.418 -32.759 1.00 37.47 O HETATM 989 O HOH 65 -8.467 10.921 -8.877 1.00 33.34 O HETATM 990 O HOH 66 -2.704 1.779 -7.698 1.00 26.92 O HETATM 991 O HOH 67 -19.383 21.979 -27.188 1.00 45.53 O HETATM 992 O HOH 68 -21.543 4.100 -15.005 1.00 30.81 O HETATM 993 O HOH 69 -7.406 8.263 -8.982 1.00 38.58 O HETATM 994 O HOH 70 -5.009 1.572 -6.648 1.00 40.66 O HETATM 995 O HOH 71 -4.412 -8.750 -12.872 1.00 37.20 O HETATM 996 O HOH 72 -3.211 9.891 -8.365 1.00 41.29 O HETATM 997 O HOH 73 -0.482 -1.363 -19.533 1.00 30.88 O HETATM 998 O HOH 74 -3.169 -2.275 -31.949 1.00 34.28 O HETATM 999 O HOH 75 -5.366 19.105 -27.436 1.00 43.02 O HETATM 1000 O HOH 76 -16.509 4.737 -7.384 1.00 36.10 O HETATM 1001 O HOH 77 -27.243 22.768 -19.164 1.00 32.69 O HETATM 1002 O HOH 78 -12.776 24.172 -16.549 1.00 28.89 O HETATM 1003 O HOH 79 1.419 -8.361 -14.030 1.00 29.24 O HETATM 1004 O HOH 80 -7.935 3.236 -32.348 1.00 42.68 O HETATM 1005 O HOH 81 -12.508 21.440 -30.179 1.00 30.55 O HETATM 1006 O HOH 82 -1.061 4.125 -6.281 1.00 45.97 O HETATM 1007 O HOH 83 -17.052 -2.259 -11.655 1.00 26.23 O HETATM 1008 O HOH 84 1.005 0.543 -24.215 1.00 31.94 O HETATM 1009 O HOH 85 -10.676 20.785 -31.061 1.00 45.16 O HETATM 1010 O HOH 86 -16.743 -0.392 -9.644 1.00 34.71 O HETATM 1011 O HOH 87 -9.460 14.220 -9.531 1.00 44.67 O HETATM 1012 O HOH 88 -23.563 1.589 -6.714 1.00 52.68 O HETATM 1013 O HOH 89 -6.093 -1.107 -7.024 1.00 42.35 O HETATM 1014 O HOH 90 -6.217 14.691 -11.571 1.00 35.30 O HETATM 1015 O HOH 91 -24.388 3.923 -14.198 1.00 27.58 O HETATM 1016 O HOH 92 -22.495 2.732 -8.532 1.00 38.62 O HETATM 1017 O HOH 93 -6.956 12.958 -9.221 1.00 42.05 O HETATM 1018 O HOH 94 -8.843 -1.089 -7.870 1.00 36.23 O HETATM 1019 O HOH 95 -21.670 2.601 -20.151 1.00 37.83 O HETATM 1020 O HOH 96 -7.237 18.587 -19.488 1.00 31.99 O HETATM 1021 O HOH 97 -16.615 18.728 -32.154 1.00 38.07 O HETATM 1022 O HOH 98 0.623 12.760 -13.142 1.00 40.85 O HETATM 1023 O HOH 99 -1.022 17.374 -23.791 1.00 37.83 O HETATM 1024 O HOH 100 -1.157 17.637 -26.129 1.00 37.32 O HETATM 1025 O HOH 101 -27.041 4.923 -21.694 1.00 30.61 O HETATM 1026 C17 UNN A 102 -15.884 2.930 -15.802 1.00 -0.04 C HETATM 1027 C16 UNN A 102 -16.794 3.978 -15.572 1.00 0.03 C HETATM 1028 CL2 UNN A 102 -16.468 5.353 -14.592 1.00 -0.07 CL HETATM 1029 C15 UNN A 102 -18.046 3.984 -16.163 1.00 -0.05 C HETATM 1030 C14 UNN A 102 -18.403 2.919 -17.010 1.00 -0.07 C HETATM 1031 C13 UNN A 102 -17.503 1.855 -17.268 1.00 -0.06 C HETATM 1032 C6 UNN A 102 -16.227 1.855 -16.662 1.00 -0.01 C HETATM 1033 C19 UNN A 102 -15.207 0.763 -16.953 1.00 0.13 C HETATM 1034 O6 UNN A 102 -15.706 -0.559 -16.823 1.00 -0.33 O HETATM 1035 C4 UNN A 102 -14.737 -1.607 -16.884 1.00 0.16 C HETATM 1036 C21 UNN A 102 -14.099 -1.937 -15.544 1.00 0.04 C HETATM 1037 C23 UNN A 102 -15.061 -2.541 -14.497 1.00 0.04 C HETATM 1038 O3 UNN A 102 -15.312 -1.658 -13.512 1.00 -0.57 O HETATM 1039 O2 UNN A 102 -15.524 -3.643 -14.546 1.00 -0.57 O HETATM 1040 H UNN A 102 -13.680 -1.009 -15.127 1.00 0.05 H HETATM 1041 H UNN A 102 -13.288 -2.659 -15.720 1.00 0.05 H HETATM 1042 C5 UNN A 102 -13.639 -1.409 -17.936 1.00 0.21 C HETATM 1043 O1 UNN A 102 -12.875 -2.344 -18.160 1.00 -0.39 O HETATM 1044 N1 UNN A 102 -13.556 -0.209 -18.585 1.00 -0.25 N HETATM 1045 C18 UNN A 102 -12.663 -0.090 -19.741 1.00 0.07 C HETATM 1046 C20 UNN A 102 -13.057 -1.010 -20.885 1.00 0.09 C HETATM 1047 S1 UNN A 102 -14.739 -0.723 -21.374 1.00 -0.02 S HETATM 1048 O4 UNN A 102 -14.954 0.688 -21.536 1.00 -0.17 O HETATM 1049 O5 UNN A 102 -15.582 -1.494 -20.497 1.00 -0.17 O HETATM 1050 C3 UNN A 102 -14.817 -1.442 -23.015 1.00 0.08 C HETATM 1051 C22 UNN A 102 -16.304 -1.429 -23.382 1.00 -0.04 C HETATM 1052 H UNN A 102 -16.438 -1.859 -24.386 1.00 0.03 H HETATM 1053 H UNN A 102 -16.675 -0.393 -23.374 1.00 0.03 H HETATM 1054 H UNN A 102 -16.868 -2.026 -22.650 1.00 0.03 H HETATM 1055 C24 UNN A 102 -14.308 -2.901 -23.006 1.00 -0.04 C HETATM 1056 H UNN A 102 -14.367 -3.316 -24.023 1.00 0.03 H HETATM 1057 H UNN A 102 -14.931 -3.502 -22.328 1.00 0.03 H HETATM 1058 H UNN A 102 -13.264 -2.923 -22.661 1.00 0.03 H HETATM 1059 C25 UNN A 102 -14.040 -0.497 -23.946 1.00 -0.04 C HETATM 1060 H UNN A 102 -14.058 -0.896 -24.971 1.00 0.03 H HETATM 1061 H UNN A 102 -12.998 -0.418 -23.602 1.00 0.03 H HETATM 1062 H UNN A 102 -14.508 0.498 -23.931 1.00 0.03 H HETATM 1063 H UNN A 102 -12.949 -2.055 -20.561 1.00 0.05 H HETATM 1064 H UNN A 102 -12.395 -0.822 -21.743 1.00 0.05 H HETATM 1065 C1 UNN A 102 -11.160 -0.176 -19.378 1.00 -0.03 C HETATM 1066 C2 UNN A 102 -10.245 0.515 -20.331 1.00 -0.06 C HETATM 1067 H UNN A 102 -9.205 0.399 -19.991 1.00 0.02 H HETATM 1068 H UNN A 102 -10.500 1.584 -20.374 1.00 0.02 H HETATM 1069 H UNN A 102 -10.355 0.072 -21.332 1.00 0.02 H HETATM 1070 H UNN A 102 -10.877 -1.238 -19.342 1.00 0.03 H HETATM 1071 H UNN A 102 -11.022 0.274 -18.384 1.00 0.03 H HETATM 1072 H UNN A 102 -12.812 0.931 -20.121 1.00 0.06 H HETATM 1073 C26 UNN A 102 -14.362 0.985 -18.222 1.00 0.12 C HETATM 1074 C7 UNN A 102 -13.674 2.337 -18.276 1.00 -0.01 C HETATM 1075 C8 UNN A 102 -12.580 2.660 -17.435 1.00 -0.06 C HETATM 1076 C9 UNN A 102 -11.952 3.921 -17.506 1.00 -0.05 C HETATM 1077 C10 UNN A 102 -12.419 4.867 -18.430 1.00 0.03 C HETATM 1078 CL1 UNN A 102 -11.602 6.353 -18.568 1.00 -0.08 CL HETATM 1079 C11 UNN A 102 -13.511 4.571 -19.268 1.00 -0.05 C HETATM 1080 C12 UNN A 102 -14.135 3.315 -19.193 1.00 -0.06 C HETATM 1081 H UNN A 102 -14.975 3.092 -19.841 1.00 0.06 H HETATM 1082 H UNN A 102 -13.870 5.313 -19.972 1.00 0.06 H HETATM 1083 H UNN A 102 -11.118 4.156 -16.854 1.00 0.06 H HETATM 1084 H UNN A 102 -12.219 1.925 -16.725 1.00 0.06 H HETATM 1085 H UNN A 102 -15.104 1.049 -19.031 1.00 0.08 H HETATM 1086 H UNN A 102 -15.297 -2.503 -17.190 1.00 0.09 H HETATM 1087 H UNN A 102 -14.481 0.856 -16.132 1.00 0.08 H HETATM 1088 H UNN A 102 -17.793 1.045 -17.927 1.00 0.06 H HETATM 1089 H UNN A 102 -19.383 2.912 -17.473 1.00 0.06 H HETATM 1090 H UNN A 102 -18.740 4.796 -15.976 1.00 0.06 H HETATM 1091 H UNN A 102 -14.914 2.944 -15.319 1.00 0.06 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 1026 1027 1032 1091 CONECT 1027 1026 1028 1029 CONECT 1028 1027 CONECT 1029 1027 1030 1090 CONECT 1030 1029 1031 1089 CONECT 1031 1030 1032 1088 CONECT 1032 1026 1031 1033 CONECT 1033 1032 1034 1073 1087 CONECT 1034 1033 1035 CONECT 1035 1034 1036 1042 1086 CONECT 1036 1035 1037 1040 1041 CONECT 1037 1036 1038 1039 CONECT 1038 1037 CONECT 1039 1037 CONECT 1040 1036 CONECT 1041 1036 CONECT 1042 1035 1043 1044 CONECT 1043 1042 CONECT 1044 1042 1045 1073 CONECT 1045 1044 1046 1065 1072 CONECT 1046 1045 1047 1063 1064 CONECT 1047 1046 1048 1049 1050 CONECT 1048 1047 CONECT 1049 1047 CONECT 1050 1047 1051 1055 1059 CONECT 1051 1050 1052 1053 1054 CONECT 1052 1051 CONECT 1053 1051 CONECT 1054 1051 CONECT 1055 1050 1056 1057 1058 CONECT 1056 1055 CONECT 1057 1055 CONECT 1058 1055 CONECT 1059 1050 1060 1061 1062 CONECT 1060 1059 CONECT 1061 1059 CONECT 1062 1059 CONECT 1063 1046 CONECT 1064 1046 CONECT 1065 1045 1066 1070 1071 CONECT 1066 1065 1067 1068 1069 CONECT 1067 1066 CONECT 1068 1066 CONECT 1069 1066 CONECT 1070 1065 CONECT 1071 1065 CONECT 1072 1045 CONECT 1073 1033 1044 1074 1085 CONECT 1074 1073 1075 1080 CONECT 1075 1074 1076 1084 CONECT 1076 1075 1077 1083 CONECT 1077 1076 1078 1079 CONECT 1078 1077 CONECT 1079 1077 1080 1082 CONECT 1080 1074 1079 1081 CONECT 1081 1080 CONECT 1082 1079 CONECT 1083 1076 CONECT 1084 1075 CONECT 1085 1073 CONECT 1086 1035 CONECT 1087 1033 CONECT 1088 1031 CONECT 1089 1030 CONECT 1090 1029 CONECT 1091 1026 MASTER 0 0 0 0 0 0 0 0 1090 1 70 8 END
Display Options:
Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
Goto PDB code:
3D presentation of molecule is powered by
3Dmol
, which supports all modern browsers and mobile devices via WebGL.
Hold mouse button:
left to rotate,middle to shift,right to zoom
Related entries of code: 4occ
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
1rv1
RCSB PDB
PDBbind
85aa, >1RV1_1|Chains... at 98%
1t4e
RCSB PDB
PDBbind
96aa, >1T4E_1|Chains... at 98%
2axi
RCSB PDB
PDBbind
115aa, >2AXI_1|Chain... at 95%
2gv2
RCSB PDB
PDBbind
110aa, >2GV2_1|Chain... at 99%
2lzg
RCSB PDB
PDBbind
125aa, >2LZG_1|Chain... at 100%
3jzk
RCSB PDB
PDBbind
96aa, >3JZK_1|Chain... at 98%
3lbk
RCSB PDB
PDBbind
95aa, >3LBK_1|Chain... at 97%
3lbl
RCSB PDB
PDBbind
95aa, >3LBL_1|Chains... at 98%
3lnz
RCSB PDB
PDBbind
85aa, >3LNZ_1|Chains... at 100%
3tu1
RCSB PDB
PDBbind
108aa, >3TU1_1|Chain... at 100%
3vbg
RCSB PDB
PDBbind
85aa, >3VBG_1|Chains... at 98%
3vzv
RCSB PDB
PDBbind
87aa, >3VZV_1|Chains... at 96%
3w69
RCSB PDB
PDBbind
87aa, >3W69_1|Chains... at 96%
4dij
RCSB PDB
PDBbind
96aa, >4DIJ_1|Chains... at 97%
4ere
RCSB PDB
PDBbind
96aa, >4ERE_1|Chains... at 98%
4erf
RCSB PDB
PDBbind
96aa, >4ERF_1|Chains... at 98%
4hbm
RCSB PDB
PDBbind
120aa, >4HBM_1|Chains... at 100%
4hg7
RCSB PDB
PDBbind
97aa, >4HG7_1|Chain... at 93%
4jv7
RCSB PDB
PDBbind
96aa, >4JV7_1|Chain... at 97%
4jv9
RCSB PDB
PDBbind
96aa, >4JV9_1|Chain... at 97%
4jve
RCSB PDB
PDBbind
96aa, >4JVE_1|Chain... at 97%
4jwr
RCSB PDB
PDBbind
95aa, >4JWR_1|Chains... at 100%
4mdn
RCSB PDB
PDBbind
94aa, >4MDN_1|Chain... at 98%
4mdq
RCSB PDB
PDBbind
86aa, >4MDQ_1|Chain... at 100%
4oas
RCSB PDB
PDBbind
96aa, >4OAS_1|Chains... at 98%
4oba
RCSB PDB
PDBbind
96aa, >4OBA_1|Chains... at 98%
4ode
RCSB PDB
PDBbind
105aa, >4ODE_1|Chain... at 100%
4odf
RCSB PDB
PDBbind
105aa, >4ODF_1|Chain... at 100%
4ogn
RCSB PDB
PDBbind
105aa, >4OGN_1|Chain... at 100%
4ogt
RCSB PDB
PDBbind
105aa, >4OGT_1|Chain... at 100%
4ogv
RCSB PDB
PDBbind
95aa, >4OGV_1|Chains... at 100%
4oq3
RCSB PDB
PDBbind
96aa, >4OQ3_1|Chains... at 97%
4qo4
RCSB PDB
PDBbind
96aa, >4QO4_1|Chain... at 98%
4qoc
RCSB PDB
PDBbind
96aa, >4QOC_1|Chains... at 98%
4wt2
RCSB PDB
PDBbind
105aa, >4WT2_1|Chain... at 100%
4zfi
RCSB PDB
PDBbind
97aa, >4ZFI_1|Chains... at 98%
4zgk
RCSB PDB
PDBbind
98aa, >4ZGK_1|Chains... at 98%
4zyc
RCSB PDB
PDBbind
96aa, >4ZYC_1|Chains... at 97%
4zyf
RCSB PDB
PDBbind
96aa, >4ZYF_1|Chain... at 98%
4zyi
RCSB PDB
PDBbind
96aa, >4ZYI_1|Chain... at 98%
5hmh
RCSB PDB
PDBbind
101aa, >5HMH_1|Chains... at 93%
5hmi
RCSB PDB
PDBbind
104aa, >5HMI_1|Chains... at 93%
5hmk
RCSB PDB
PDBbind
109aa, >5HMK_1|Chains... at 98%
5j7f
RCSB PDB
PDBbind
125aa, >5J7F_1|Chains... at 100%
5j7g
RCSB PDB
PDBbind
109aa, >5J7G_1|Chains... at 99%
5lav
RCSB PDB
PDBbind
93aa, >5LAV_1|Chain... at 100%
5law
RCSB PDB
PDBbind
94aa, >5LAW_1|Chain... at 100%
5lay
RCSB PDB
PDBbind
95aa, >5LAY_1|Chains... at 100%
5laz
RCSB PDB
PDBbind
94aa, >5LAZ_1|Chain... at 100%
5trf
RCSB PDB
PDBbind
109aa, >5TRF_1|Chains... at 100%
6ggn
RCSB PDB
PDBbind
96aa, >6GGN_1|Chain... at 98%
6i3s
RCSB PDB
PDBbind
94aa, >6I3S_1|Chain... at 100%
6q9o
RCSB PDB
PDBbind
96aa, >6Q9O_1|Chains... at 98%
6q9l
RCSB PDB
PDBbind
96aa, >6Q9L_1|Chains... at 98%
6q9h
RCSB PDB
PDBbind
96aa, >6Q9H_1|Chain... at 98%
6q96
RCSB PDB
PDBbind
96aa, >6Q96_1|Chains... at 98%
6im9
RCSB PDB
PDBbind
122aa, >6IM9_2|Chain... at 98%
5oai
RCSB PDB
PDBbind
97aa, >5OAI_1|Chain... at 98%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
4occ
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase MDM2
Ligand Name
2TZ
EC.Number
E.C.6.3.2
Resolution
1.8(Å)
Affinity (Kd/Ki/IC50)
IC50=2.0nM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) J.Med.Chem. Vol. 57: pp. 2963-2988
Ligand Properties
Formula
C
2
6
H
3
1
Cl
2
NO
6
S
Molecular Weight
556.498
Exact Mass
555.125
No. of atoms
67
No. of bonds
69
Polar Surface Area
109.36
LOGP Value
5.99 (
Computed with XLOGP3
)
6.49 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 3
Canonical SMILES
CC[C@H](N1C(=O)[C@@H](CC(=O)O)O[C@@H]([C@H]1c1ccc(cc1)Cl)c1cccc(c1)Cl)CS(=O)(=O)C(C)(C)C
InChI String
InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21+,23+,24+/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):
Q00987
Entrez Gene ID
NCBI Entrez Gene ID:
4193
ASD
Information of known allosteric effects of PDB entries
This site has been visited
times since Nov 2007.
Copyright ©2007-2024 涓婃捣鐩堣禌鎬濅俊鎭鎶鏈夐檺鍏徃 缃戠珯澶囨鍙凤細
娌狪CP澶2021015625鍙-3
娌叕缃戝畨澶囷細
姝e湪鐢宠涓
Technical Support锛堟妧鏈敮鎸侊級:
yingsaisi@foxmail.com