Browse entries in the PDBbind-CN Database
HEADER 4ZYC_COMPLEX COMPND 4ZYC_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 84 GLU THR LEU VAL ARG PRO LYS PRO GLU LEU LEU LYS LEU SEQRES 2 A 84 LEU LYS SER VAL GLY ALA GLN LYS ASP THR TYR THR MET SEQRES 3 A 84 LYS GLU VAL LEU PHE TYR LEU GLY GLN TYR ILE MET THR SEQRES 4 A 84 LYS ARG LEU TYR ASP GLU LYS GLN GLN HIS ILE VAL TYR SEQRES 5 A 84 CYS SER ASN ASP LEU LEU GLY ASP LEU PHE GLY VAL PRO SEQRES 6 A 84 SER PHE SER VAL LYS GLU HIS ARG LYS ILE TYR THR MET SEQRES 7 A 84 ILE TYR ARG ASN LEU VAL HET UNN A 133 66 ATOM 1 N GLU A 25 -9.320 -4.905 10.415 1.00 33.34 N ATOM 2 CA GLU A 25 -9.899 -6.242 10.754 1.00 32.87 C ATOM 3 C GLU A 25 -8.908 -7.357 10.424 1.00 31.53 C ATOM 4 O GLU A 25 -9.059 -8.501 10.870 1.00 31.05 O ATOM 5 CB GLU A 25 -11.202 -6.442 9.976 1.00 33.83 C ATOM 6 CG GLU A 25 -12.385 -6.864 10.826 1.00 37.90 C ATOM 7 CD GLU A 25 -13.712 -6.337 10.290 1.00 42.36 C ATOM 8 OE1 GLU A 25 -14.720 -7.078 10.357 1.00 44.52 O ATOM 9 OE2 GLU A 25 -13.751 -5.183 9.798 1.00 45.22 O ATOM 10 HN3 GLU A 25 -9.100 -4.871 9.399 1.00 0.00 H ATOM 11 HN2 GLU A 25 -8.450 -4.756 10.964 1.00 0.00 H ATOM 12 HN1 GLU A 25 -10.009 -4.161 10.647 1.00 0.00 H ATOM 13 N THR A 26 -7.890 -7.001 9.646 1.00 30.36 N ATOM 14 CA THR A 26 -6.886 -7.941 9.156 1.00 28.86 C ATOM 15 C THR A 26 -6.163 -8.689 10.279 1.00 27.98 C ATOM 16 O THR A 26 -5.696 -8.081 11.250 1.00 27.66 O ATOM 17 CB THR A 26 -5.841 -7.212 8.284 1.00 29.08 C ATOM 18 OG1 THR A 26 -6.503 -6.589 7.178 1.00 29.68 O ATOM 19 CG2 THR A 26 -4.782 -8.184 7.758 1.00 29.01 C ATOM 20 HG1 THR A 26 -7.167 -5.937 7.517 1.00 0.00 H ATOM 21 H THR A 26 -7.805 -6.001 9.372 1.00 0.00 H ATOM 22 N LEU A 27 -6.078 -10.009 10.127 1.00 26.13 N ATOM 23 CA LEU A 27 -5.343 -10.851 11.055 1.00 25.19 C ATOM 24 C LEU A 27 -4.008 -11.206 10.448 1.00 24.95 C ATOM 25 O LEU A 27 -3.917 -11.556 9.269 1.00 24.30 O ATOM 26 CB LEU A 27 -6.124 -12.120 11.402 1.00 25.10 C ATOM 27 CG LEU A 27 -7.335 -11.966 12.327 1.00 25.48 C ATOM 28 CD1 LEU A 27 -8.130 -13.265 12.333 1.00 25.52 C ATOM 29 CD2 LEU A 27 -6.919 -11.571 13.751 1.00 24.92 C ATOM 30 H LEU A 27 -6.554 -10.453 9.316 1.00 0.00 H ATOM 31 N VAL A 28 -2.973 -11.111 11.271 1.00 24.58 N ATOM 32 CA VAL A 28 -1.611 -11.314 10.827 1.00 24.35 C ATOM 33 C VAL A 28 -0.960 -12.409 11.667 1.00 24.03 C ATOM 34 O VAL A 28 -1.352 -12.638 12.812 1.00 23.56 O ATOM 35 CB VAL A 28 -0.794 -9.984 10.873 1.00 24.53 C ATOM 36 CG1 VAL A 28 -1.411 -8.943 9.932 1.00 24.79 C ATOM 37 CG2 VAL A 28 -0.697 -9.432 12.296 1.00 25.41 C ATOM 38 H VAL A 28 -3.146 -10.883 12.271 1.00 0.00 H ATOM 39 N ARG A 29 0.013 -13.101 11.083 1.00 23.32 N ATOM 40 CA ARG A 29 0.719 -14.173 11.770 1.00 23.27 C ATOM 41 C ARG A 29 2.158 -13.725 12.053 1.00 22.72 C ATOM 42 O ARG A 29 2.966 -13.586 11.129 1.00 22.95 O ATOM 43 CB ARG A 29 0.692 -15.472 10.935 1.00 23.18 C ATOM 44 CG ARG A 29 1.646 -16.598 11.419 1.00 25.22 C ATOM 45 CD ARG A 29 1.336 -17.088 12.834 1.00 28.23 C ATOM 46 NE ARG A 29 2.085 -18.297 13.193 1.00 30.56 N ATOM 47 CZ ARG A 29 2.099 -18.851 14.405 1.00 31.39 C ATOM 48 NH1 ARG A 29 1.403 -18.315 15.403 1.00 30.78 N ATOM 49 NH2 ARG A 29 2.804 -19.957 14.618 1.00 32.68 N ATOM 50 HE ARG A 29 2.646 -18.755 12.447 1.00 0.00 H ATOM 51 HH12 ARG A 29 1.421 -18.756 16.345 1.00 0.00 H ATOM 52 HH11 ARG A 29 0.841 -17.455 15.242 1.00 0.00 H ATOM 53 HH22 ARG A 29 2.817 -20.392 15.563 1.00 0.00 H ATOM 54 HH21 ARG A 29 3.343 -20.388 13.840 1.00 0.00 H ATOM 55 H ARG A 29 0.278 -12.869 10.104 1.00 0.00 H ATOM 56 N PRO A 30 2.479 -13.464 13.328 1.00 22.47 N ATOM 57 CA PRO A 30 3.854 -13.081 13.639 1.00 22.70 C ATOM 58 C PRO A 30 4.832 -14.208 13.324 1.00 23.22 C ATOM 59 O PRO A 30 4.500 -15.381 13.484 1.00 23.15 O ATOM 60 CB PRO A 30 3.818 -12.820 15.151 1.00 22.44 C ATOM 61 CG PRO A 30 2.374 -12.535 15.447 1.00 22.57 C ATOM 62 CD PRO A 30 1.607 -13.413 14.514 1.00 21.77 C ATOM 63 N LYS A 31 6.018 -13.835 12.862 1.00 24.47 N ATOM 64 CA LYS A 31 7.148 -14.752 12.753 1.00 25.00 C ATOM 65 C LYS A 31 7.561 -15.194 14.164 1.00 25.39 C ATOM 66 O LYS A 31 7.177 -14.545 15.152 1.00 24.46 O ATOM 67 CB LYS A 31 8.304 -14.069 12.012 1.00 25.67 C ATOM 68 CG LYS A 31 8.050 -13.875 10.515 1.00 27.54 C ATOM 69 CD LYS A 31 9.225 -13.194 9.820 1.00 30.46 C ATOM 70 CE LYS A 31 8.961 -13.017 8.333 1.00 33.89 C ATOM 71 NZ LYS A 31 10.014 -12.206 7.654 1.00 35.99 N ATOM 72 HZ1 LYS A 31 10.054 -11.261 8.086 1.00 0.00 H ATOM 73 HZ2 LYS A 31 10.935 -12.677 7.761 1.00 0.00 H ATOM 74 HZ3 LYS A 31 9.784 -12.117 6.644 1.00 0.00 H ATOM 75 H LYS A 31 6.148 -12.847 12.565 1.00 0.00 H ATOM 76 N PRO A 32 8.331 -16.299 14.273 1.00 25.79 N ATOM 77 CA PRO A 32 8.610 -16.916 15.582 1.00 26.19 C ATOM 78 C PRO A 32 9.143 -15.992 16.685 1.00 25.84 C ATOM 79 O PRO A 32 8.659 -16.057 17.807 1.00 25.85 O ATOM 80 CB PRO A 32 9.649 -17.997 15.245 1.00 26.30 C ATOM 81 CG PRO A 32 9.331 -18.381 13.836 1.00 26.37 C ATOM 82 CD PRO A 32 8.867 -17.116 13.159 1.00 26.19 C ATOM 83 N GLU A 33 10.125 -15.151 16.373 1.00 26.08 N ATOM 84 CA GLU A 33 10.725 -14.261 17.382 1.00 26.28 C ATOM 85 C GLU A 33 9.722 -13.237 17.930 1.00 25.48 C ATOM 86 O GLU A 33 9.608 -13.056 19.156 1.00 24.91 O ATOM 87 CB GLU A 33 11.947 -13.542 16.811 1.00 27.38 C ATOM 88 CG GLU A 33 13.133 -14.462 16.481 1.00 31.23 C ATOM 89 CD GLU A 33 14.095 -13.847 15.468 1.00 37.91 C ATOM 90 OE1 GLU A 33 13.656 -13.516 14.340 1.00 40.76 O ATOM 91 OE2 GLU A 33 15.298 -13.694 15.792 1.00 40.93 O ATOM 92 H GLU A 33 10.477 -15.121 15.395 1.00 0.00 H ATOM 93 N LEU A 34 8.991 -12.576 17.032 1.00 24.16 N ATOM 94 CA LEU A 34 7.983 -11.612 17.470 1.00 23.93 C ATOM 95 C LEU A 34 6.899 -12.310 18.280 1.00 23.36 C ATOM 96 O LEU A 34 6.422 -11.768 19.270 1.00 22.56 O ATOM 97 CB LEU A 34 7.372 -10.843 16.290 1.00 23.35 C ATOM 98 CG LEU A 34 6.131 -9.962 16.547 1.00 23.84 C ATOM 99 CD1 LEU A 34 6.388 -8.830 17.577 1.00 22.98 C ATOM 100 CD2 LEU A 34 5.615 -9.386 15.224 1.00 22.62 C ATOM 101 H LEU A 34 9.138 -12.747 16.017 1.00 0.00 H ATOM 102 N LEU A 35 6.530 -13.521 17.866 1.00 23.94 N ATOM 103 CA LEU A 35 5.504 -14.283 18.577 1.00 24.37 C ATOM 104 C LEU A 35 5.910 -14.581 20.022 1.00 24.76 C ATOM 105 O LEU A 35 5.090 -14.441 20.938 1.00 24.68 O ATOM 106 CB LEU A 35 5.153 -15.577 17.831 1.00 24.72 C ATOM 107 CG LEU A 35 3.996 -16.384 18.436 1.00 25.38 C ATOM 108 CD1 LEU A 35 2.662 -15.653 18.266 1.00 24.05 C ATOM 109 CD2 LEU A 35 3.933 -17.790 17.824 1.00 25.84 C ATOM 110 H LEU A 35 6.979 -13.932 17.023 1.00 0.00 H ATOM 111 N LYS A 36 7.171 -14.976 20.221 1.00 25.27 N ATOM 112 CA LYS A 36 7.716 -15.214 21.563 1.00 25.74 C ATOM 113 C LYS A 36 7.711 -13.941 22.399 1.00 25.31 C ATOM 114 O LYS A 36 7.382 -13.963 23.588 1.00 25.14 O ATOM 115 CB LYS A 36 9.146 -15.755 21.486 1.00 26.15 C ATOM 116 CG LYS A 36 9.248 -17.224 21.134 1.00 30.04 C ATOM 117 CD LYS A 36 10.565 -17.520 20.416 1.00 34.38 C ATOM 118 CE LYS A 36 10.549 -18.905 19.766 1.00 36.17 C ATOM 119 NZ LYS A 36 11.453 -18.960 18.583 1.00 37.60 N ATOM 120 HZ1 LYS A 36 11.143 -18.260 17.879 1.00 0.00 H ATOM 121 HZ2 LYS A 36 12.426 -18.746 18.881 1.00 0.00 H ATOM 122 HZ3 LYS A 36 11.419 -19.912 18.166 1.00 0.00 H ATOM 123 H LYS A 36 7.788 -15.120 19.396 1.00 0.00 H ATOM 124 N LEU A 37 8.085 -12.828 21.778 1.00 24.86 N ATOM 125 CA LEU A 37 8.001 -11.530 22.429 1.00 24.66 C ATOM 126 C LEU A 37 6.565 -11.216 22.901 1.00 24.12 C ATOM 127 O LEU A 37 6.348 -10.810 24.050 1.00 23.88 O ATOM 128 CB LEU A 37 8.534 -10.444 21.490 1.00 25.06 C ATOM 129 CG LEU A 37 8.656 -9.032 22.062 1.00 25.17 C ATOM 130 CD1 LEU A 37 9.709 -8.245 21.292 1.00 26.51 C ATOM 131 CD2 LEU A 37 7.325 -8.313 22.043 1.00 24.99 C ATOM 132 H LEU A 37 8.446 -12.886 20.804 1.00 0.00 H ATOM 133 N LEU A 38 5.589 -11.394 22.012 1.00 23.81 N ATOM 134 CA LEU A 38 4.184 -11.148 22.359 1.00 23.50 C ATOM 135 C LEU A 38 3.730 -12.040 23.514 1.00 23.59 C ATOM 136 O LEU A 38 3.023 -11.588 24.427 1.00 23.10 O ATOM 137 CB LEU A 38 3.273 -11.344 21.140 1.00 23.38 C ATOM 138 CG LEU A 38 3.493 -10.355 19.985 1.00 22.48 C ATOM 139 CD1 LEU A 38 2.639 -10.714 18.823 1.00 23.13 C ATOM 140 CD2 LEU A 38 3.199 -8.928 20.422 1.00 23.11 C ATOM 141 H LEU A 38 5.828 -11.714 21.052 1.00 0.00 H ATOM 142 N LYS A 39 4.140 -13.303 23.470 1.00 24.07 N ATOM 143 CA LYS A 39 3.797 -14.246 24.542 1.00 24.98 C ATOM 144 C LYS A 39 4.461 -13.876 25.872 1.00 24.75 C ATOM 145 O LYS A 39 3.954 -14.221 26.938 1.00 24.37 O ATOM 146 CB LYS A 39 4.113 -15.692 24.132 1.00 25.33 C ATOM 147 CG LYS A 39 3.422 -16.082 22.837 1.00 27.51 C ATOM 148 CD LYS A 39 3.181 -17.567 22.678 1.00 32.22 C ATOM 149 CE LYS A 39 2.216 -17.778 21.514 1.00 33.86 C ATOM 150 NZ LYS A 39 1.778 -19.187 21.346 1.00 38.38 N ATOM 151 HZ1 LYS A 39 2.608 -19.789 21.172 1.00 0.00 H ATOM 152 HZ2 LYS A 39 1.294 -19.504 22.210 1.00 0.00 H ATOM 153 HZ3 LYS A 39 1.126 -19.252 20.538 1.00 0.00 H ATOM 154 H LYS A 39 4.712 -13.628 22.665 1.00 0.00 H ATOM 155 N SER A 40 5.581 -13.155 25.805 1.00 25.12 N ATOM 156 CA SER A 40 6.275 -12.705 27.015 1.00 24.98 C ATOM 157 C SER A 40 5.460 -11.658 27.778 1.00 24.92 C ATOM 158 O SER A 40 5.625 -11.500 28.987 1.00 25.23 O ATOM 159 CB SER A 40 7.696 -12.212 26.694 1.00 25.29 C ATOM 160 OG SER A 40 7.698 -10.874 26.232 1.00 25.86 O ATOM 161 HG SER A 40 7.153 -10.810 25.408 1.00 0.00 H ATOM 162 H SER A 40 5.971 -12.907 24.873 1.00 0.00 H ATOM 163 N VAL A 41 4.572 -10.951 27.081 1.00 24.23 N ATOM 164 CA VAL A 41 3.660 -10.018 27.742 1.00 25.07 C ATOM 165 C VAL A 41 2.213 -10.524 27.769 1.00 25.12 C ATOM 166 O VAL A 41 1.262 -9.738 27.786 1.00 25.82 O ATOM 167 CB VAL A 41 3.735 -8.581 27.162 1.00 24.75 C ATOM 168 CG1 VAL A 41 5.021 -7.891 27.635 1.00 25.56 C ATOM 169 CG2 VAL A 41 3.633 -8.597 25.637 1.00 25.06 C ATOM 170 H VAL A 41 4.526 -11.064 26.048 1.00 0.00 H ATOM 171 N GLY A 42 2.059 -11.841 27.761 1.00 25.58 N ATOM 172 CA GLY A 42 0.763 -12.460 28.027 1.00 25.78 C ATOM 173 C GLY A 42 -0.143 -12.723 26.835 1.00 26.27 C ATOM 174 O GLY A 42 -1.295 -13.118 27.027 1.00 25.60 O ATOM 175 H GLY A 42 2.880 -12.447 27.561 1.00 0.00 H ATOM 176 N ALA A 43 0.354 -12.512 25.614 1.00 26.05 N ATOM 177 CA ALA A 43 -0.410 -12.869 24.418 1.00 27.01 C ATOM 178 C ALA A 43 -0.574 -14.383 24.354 1.00 27.77 C ATOM 179 O ALA A 43 0.348 -15.133 24.679 1.00 28.08 O ATOM 180 CB ALA A 43 0.271 -12.355 23.158 1.00 26.76 C ATOM 181 H ALA A 43 1.298 -12.088 25.511 1.00 0.00 H ATOM 182 N GLN A 44 -1.750 -14.831 23.939 1.00 28.92 N ATOM 183 CA GLN A 44 -2.075 -16.248 23.990 1.00 30.11 C ATOM 184 C GLN A 44 -2.501 -16.775 22.628 1.00 30.15 C ATOM 185 O GLN A 44 -2.858 -17.951 22.491 1.00 31.08 O ATOM 186 CB GLN A 44 -3.200 -16.463 25.006 1.00 30.70 C ATOM 187 CG GLN A 44 -3.252 -17.852 25.600 1.00 34.62 C ATOM 188 CD GLN A 44 -4.565 -18.108 26.308 1.00 39.30 C ATOM 189 OE1 GLN A 44 -5.023 -17.283 27.094 1.00 41.77 O ATOM 190 NE2 GLN A 44 -5.184 -19.253 26.025 1.00 42.21 N ATOM 191 HE22 GLN A 44 -4.758 -19.922 25.352 1.00 0.00 H ATOM 192 HE21 GLN A 44 -6.093 -19.478 26.477 1.00 0.00 H ATOM 193 H GLN A 44 -2.452 -14.158 23.571 1.00 0.00 H ATOM 194 N LYS A 45 -2.465 -15.909 21.623 1.00 29.67 N ATOM 195 CA LYS A 45 -3.011 -16.241 20.311 1.00 29.45 C ATOM 196 C LYS A 45 -1.960 -16.620 19.268 1.00 28.21 C ATOM 197 O LYS A 45 -0.751 -16.429 19.464 1.00 27.72 O ATOM 198 CB LYS A 45 -3.885 -15.093 19.785 1.00 29.71 C ATOM 199 CG LYS A 45 -5.188 -14.914 20.520 1.00 31.81 C ATOM 200 CD LYS A 45 -6.181 -14.120 19.692 1.00 34.37 C ATOM 201 CE LYS A 45 -5.697 -12.702 19.438 1.00 35.96 C ATOM 202 NZ LYS A 45 -6.077 -12.262 18.064 1.00 37.32 N ATOM 203 HZ1 LYS A 45 -5.644 -12.899 17.365 1.00 0.00 H ATOM 204 HZ2 LYS A 45 -7.112 -12.290 17.966 1.00 0.00 H ATOM 205 HZ3 LYS A 45 -5.739 -11.291 17.906 1.00 0.00 H ATOM 206 H LYS A 45 -2.038 -14.973 21.774 1.00 0.00 H ATOM 207 N ASP A 46 -2.451 -17.155 18.154 1.00 26.93 N ATOM 208 CA ASP A 46 -1.617 -17.513 17.012 1.00 25.81 C ATOM 209 C ASP A 46 -1.594 -16.387 15.966 1.00 24.59 C ATOM 210 O ASP A 46 -0.573 -16.141 15.324 1.00 24.04 O ATOM 211 CB ASP A 46 -2.127 -18.827 16.397 1.00 26.36 C ATOM 212 CG ASP A 46 -3.611 -18.772 16.017 1.00 27.97 C ATOM 213 OD1 ASP A 46 -4.432 -18.249 16.809 1.00 30.93 O ATOM 214 OD2 ASP A 46 -3.965 -19.264 14.922 1.00 30.97 O ATOM 215 H ASP A 46 -3.475 -17.326 18.094 1.00 0.00 H ATOM 216 N THR A 47 -2.728 -15.712 15.802 1.00 23.53 N ATOM 217 CA THR A 47 -2.841 -14.577 14.880 1.00 23.27 C ATOM 218 C THR A 47 -3.490 -13.388 15.580 1.00 22.74 C ATOM 219 O THR A 47 -4.243 -13.562 16.541 1.00 22.28 O ATOM 220 CB THR A 47 -3.640 -14.928 13.591 1.00 23.47 C ATOM 221 OG1 THR A 47 -4.958 -15.367 13.940 1.00 23.20 O ATOM 222 CG2 THR A 47 -2.925 -16.011 12.789 1.00 23.21 C ATOM 223 HG1 THR A 47 -5.426 -14.645 14.429 1.00 0.00 H ATOM 224 H THR A 47 -3.565 -15.999 16.348 1.00 0.00 H ATOM 225 N TYR A 48 -3.201 -12.189 15.080 1.00 22.34 N ATOM 226 CA TYR A 48 -3.528 -10.939 15.767 1.00 22.12 C ATOM 227 C TYR A 48 -3.939 -9.867 14.773 1.00 21.92 C ATOM 228 O TYR A 48 -3.482 -9.856 13.637 1.00 21.73 O ATOM 229 CB TYR A 48 -2.297 -10.430 16.545 1.00 22.08 C ATOM 230 CG TYR A 48 -1.794 -11.389 17.602 1.00 22.78 C ATOM 231 CD1 TYR A 48 -0.862 -12.388 17.290 1.00 22.38 C ATOM 232 CD2 TYR A 48 -2.264 -11.312 18.913 1.00 23.32 C ATOM 233 CE1 TYR A 48 -0.412 -13.283 18.268 1.00 21.81 C ATOM 234 CE2 TYR A 48 -1.818 -12.195 19.888 1.00 23.48 C ATOM 235 CZ TYR A 48 -0.895 -13.172 19.559 1.00 22.78 C ATOM 236 OH TYR A 48 -0.475 -14.039 20.537 1.00 23.02 O ATOM 237 HH TYR A 48 0.179 -14.675 20.154 1.00 0.00 H ATOM 238 H TYR A 48 -2.721 -12.138 14.159 1.00 0.00 H ATOM 239 N THR A 49 -4.794 -8.953 15.210 1.00 21.83 N ATOM 240 CA THR A 49 -5.001 -7.714 14.468 1.00 21.65 C ATOM 241 C THR A 49 -3.796 -6.821 14.724 1.00 21.69 C ATOM 242 O THR A 49 -3.114 -6.982 15.740 1.00 21.07 O ATOM 243 CB THR A 49 -6.258 -6.959 14.930 1.00 22.20 C ATOM 244 OG1 THR A 49 -6.071 -6.497 16.273 1.00 20.79 O ATOM 245 CG2 THR A 49 -7.496 -7.861 14.870 1.00 22.82 C ATOM 246 HG1 THR A 49 -6.881 -6.011 16.569 1.00 0.00 H ATOM 247 H THR A 49 -5.322 -9.121 16.090 1.00 0.00 H ATOM 248 N MET A 50 -3.535 -5.886 13.811 1.00 21.39 N ATOM 249 CA MET A 50 -2.453 -4.928 14.007 1.00 22.55 C ATOM 250 C MET A 50 -2.631 -4.136 15.308 1.00 21.42 C ATOM 251 O MET A 50 -1.649 -3.832 15.984 1.00 20.88 O ATOM 252 CB MET A 50 -2.316 -3.988 12.808 1.00 23.00 C ATOM 253 CG MET A 50 -1.611 -4.621 11.599 1.00 27.08 C ATOM 254 SD MET A 50 0.133 -5.015 11.863 1.00 36.43 S ATOM 255 CE MET A 50 0.725 -3.551 12.740 1.00 31.33 C ATOM 256 H MET A 50 -4.111 -5.839 12.946 1.00 0.00 H ATOM 257 N LYS A 51 -3.885 -3.853 15.671 1.00 20.98 N ATOM 258 CA LYS A 51 -4.198 -3.160 16.936 1.00 20.78 C ATOM 259 C LYS A 51 -3.698 -3.916 18.171 1.00 20.34 C ATOM 260 O LYS A 51 -3.080 -3.323 19.059 1.00 20.02 O ATOM 261 CB LYS A 51 -5.709 -2.894 17.060 1.00 21.02 C ATOM 262 CG LYS A 51 -6.250 -2.030 15.928 1.00 22.73 C ATOM 263 CD LYS A 51 -7.627 -1.419 16.236 1.00 25.64 C ATOM 264 CE LYS A 51 -8.086 -0.587 15.037 1.00 28.77 C ATOM 265 NZ LYS A 51 -9.281 0.256 15.308 1.00 30.26 N ATOM 266 HZ1 LYS A 51 -10.078 -0.353 15.583 1.00 0.00 H ATOM 267 HZ2 LYS A 51 -9.068 0.920 16.080 1.00 0.00 H ATOM 268 HZ3 LYS A 51 -9.530 0.788 14.450 1.00 0.00 H ATOM 269 H LYS A 51 -4.666 -4.130 15.042 1.00 0.00 H ATOM 270 N GLU A 52 -3.968 -5.219 18.219 1.00 19.53 N ATOM 271 CA GLU A 52 -3.519 -6.041 19.331 1.00 19.73 C ATOM 272 C GLU A 52 -1.994 -6.110 19.359 1.00 18.86 C ATOM 273 O GLU A 52 -1.413 -6.058 20.436 1.00 18.55 O ATOM 274 CB GLU A 52 -4.096 -7.453 19.256 1.00 20.40 C ATOM 275 CG GLU A 52 -5.618 -7.546 19.450 1.00 22.44 C ATOM 276 CD GLU A 52 -6.165 -8.927 19.075 1.00 27.28 C ATOM 277 OE1 GLU A 52 -5.664 -9.535 18.100 1.00 24.83 O ATOM 278 OE2 GLU A 52 -7.088 -9.412 19.766 1.00 30.69 O ATOM 279 H GLU A 52 -4.510 -5.657 17.447 1.00 0.00 H ATOM 280 N VAL A 53 -1.360 -6.240 18.192 1.00 17.57 N ATOM 281 CA VAL A 53 0.123 -6.257 18.130 1.00 17.19 C ATOM 282 C VAL A 53 0.707 -4.985 18.748 1.00 16.93 C ATOM 283 O VAL A 53 1.599 -5.057 19.576 1.00 16.72 O ATOM 284 CB VAL A 53 0.677 -6.498 16.703 1.00 16.97 C ATOM 285 CG1 VAL A 53 2.219 -6.348 16.667 1.00 16.80 C ATOM 286 CG2 VAL A 53 0.295 -7.914 16.207 1.00 16.80 C ATOM 287 H VAL A 53 -1.912 -6.331 17.315 1.00 0.00 H ATOM 288 N LEU A 54 0.175 -3.836 18.349 1.00 17.45 N ATOM 289 CA LEU A 54 0.624 -2.548 18.855 1.00 17.73 C ATOM 290 C LEU A 54 0.397 -2.423 20.364 1.00 17.55 C ATOM 291 O LEU A 54 1.276 -1.955 21.070 1.00 17.74 O ATOM 292 CB LEU A 54 -0.052 -1.398 18.108 1.00 18.02 C ATOM 293 CG LEU A 54 0.398 -1.189 16.651 1.00 19.62 C ATOM 294 CD1 LEU A 54 -0.637 -0.384 15.880 1.00 22.03 C ATOM 295 CD2 LEU A 54 1.779 -0.529 16.580 1.00 19.04 C ATOM 296 H LEU A 54 -0.592 -3.857 17.648 1.00 0.00 H ATOM 297 N PHE A 55 -0.769 -2.844 20.851 1.00 17.36 N ATOM 298 CA PHE A 55 -1.022 -2.842 22.299 1.00 17.69 C ATOM 299 C PHE A 55 -0.013 -3.701 23.058 1.00 17.67 C ATOM 300 O PHE A 55 0.535 -3.258 24.071 1.00 17.58 O ATOM 301 CB PHE A 55 -2.462 -3.251 22.639 1.00 17.56 C ATOM 302 CG PHE A 55 -3.441 -2.109 22.591 1.00 18.31 C ATOM 303 CD1 PHE A 55 -3.215 -0.946 23.327 1.00 19.07 C ATOM 304 CD2 PHE A 55 -4.591 -2.199 21.812 1.00 19.85 C ATOM 305 CE1 PHE A 55 -4.119 0.116 23.284 1.00 20.71 C ATOM 306 CE2 PHE A 55 -5.505 -1.149 21.769 1.00 21.66 C ATOM 307 CZ PHE A 55 -5.265 0.011 22.512 1.00 21.50 C ATOM 308 H PHE A 55 -1.508 -3.178 20.200 1.00 0.00 H ATOM 309 N TYR A 56 0.244 -4.910 22.561 1.00 17.41 N ATOM 310 CA TYR A 56 1.183 -5.818 23.228 1.00 17.50 C ATOM 311 C TYR A 56 2.614 -5.298 23.175 1.00 17.37 C ATOM 312 O TYR A 56 3.352 -5.420 24.150 1.00 16.48 O ATOM 313 CB TYR A 56 1.125 -7.218 22.634 1.00 17.82 C ATOM 314 CG TYR A 56 -0.060 -8.034 23.094 1.00 19.58 C ATOM 315 CD1 TYR A 56 -0.246 -8.331 24.452 1.00 21.57 C ATOM 316 CD2 TYR A 56 -0.980 -8.529 22.177 1.00 22.00 C ATOM 317 CE1 TYR A 56 -1.330 -9.086 24.879 1.00 23.38 C ATOM 318 CE2 TYR A 56 -2.067 -9.278 22.598 1.00 23.61 C ATOM 319 CZ TYR A 56 -2.232 -9.554 23.944 1.00 24.01 C ATOM 320 OH TYR A 56 -3.310 -10.308 24.354 1.00 24.47 O ATOM 321 HH TYR A 56 -3.270 -11.199 23.924 1.00 0.00 H ATOM 322 H TYR A 56 -0.229 -5.215 21.686 1.00 0.00 H ATOM 323 N LEU A 57 3.007 -4.726 22.036 1.00 17.47 N ATOM 324 CA LEU A 57 4.335 -4.108 21.938 1.00 18.03 C ATOM 325 C LEU A 57 4.472 -2.926 22.899 1.00 17.87 C ATOM 326 O LEU A 57 5.527 -2.727 23.488 1.00 17.73 O ATOM 327 CB LEU A 57 4.638 -3.669 20.499 1.00 17.73 C ATOM 328 CG LEU A 57 4.916 -4.816 19.522 1.00 19.34 C ATOM 329 CD1 LEU A 57 4.975 -4.293 18.091 1.00 20.25 C ATOM 330 CD2 LEU A 57 6.217 -5.550 19.896 1.00 21.47 C ATOM 331 H LEU A 57 2.370 -4.718 21.214 1.00 0.00 H ATOM 332 N GLY A 58 3.402 -2.148 23.037 1.00 18.25 N ATOM 333 CA GLY A 58 3.364 -1.013 23.976 1.00 17.91 C ATOM 334 C GLY A 58 3.527 -1.492 25.413 1.00 18.29 C ATOM 335 O GLY A 58 4.238 -0.879 26.210 1.00 17.51 O ATOM 336 H GLY A 58 2.560 -2.348 22.460 1.00 0.00 H ATOM 337 N GLN A 59 2.873 -2.603 25.741 1.00 18.41 N ATOM 338 CA GLN A 59 3.054 -3.221 27.050 1.00 18.98 C ATOM 339 C GLN A 59 4.477 -3.730 27.283 1.00 18.49 C ATOM 340 O GLN A 59 5.007 -3.620 28.390 1.00 17.95 O ATOM 341 CB GLN A 59 2.016 -4.316 27.279 1.00 18.99 C ATOM 342 CG GLN A 59 0.604 -3.723 27.344 1.00 21.10 C ATOM 343 CD GLN A 59 0.455 -2.660 28.425 1.00 24.42 C ATOM 344 OE1 GLN A 59 0.653 -2.939 29.606 1.00 26.83 O ATOM 345 NE2 GLN A 59 0.111 -1.432 28.026 1.00 26.05 N ATOM 346 HE22 GLN A 59 -0.047 -1.239 27.016 1.00 0.00 H ATOM 347 HE21 GLN A 59 0.002 -0.670 28.725 1.00 0.00 H ATOM 348 H GLN A 59 2.223 -3.037 25.055 1.00 0.00 H ATOM 349 N TYR A 60 5.081 -4.263 26.226 1.00 18.75 N ATOM 350 CA TYR A 60 6.465 -4.729 26.266 1.00 18.76 C ATOM 351 C TYR A 60 7.420 -3.570 26.541 1.00 18.96 C ATOM 352 O TYR A 60 8.313 -3.676 27.387 1.00 19.21 O ATOM 353 CB TYR A 60 6.813 -5.437 24.947 1.00 18.62 C ATOM 354 CG TYR A 60 8.224 -5.962 24.904 1.00 20.73 C ATOM 355 CD1 TYR A 60 8.528 -7.227 25.399 1.00 23.07 C ATOM 356 CD2 TYR A 60 9.260 -5.183 24.386 1.00 23.40 C ATOM 357 CE1 TYR A 60 9.826 -7.710 25.374 1.00 24.45 C ATOM 358 CE2 TYR A 60 10.565 -5.655 24.363 1.00 24.41 C ATOM 359 CZ TYR A 60 10.836 -6.917 24.857 1.00 25.16 C ATOM 360 OH TYR A 60 12.129 -7.385 24.824 1.00 26.53 O ATOM 361 HH TYR A 60 12.711 -6.782 25.352 1.00 0.00 H ATOM 362 H TYR A 60 4.548 -4.352 25.337 1.00 0.00 H ATOM 363 N ILE A 61 7.226 -2.479 25.807 1.00 18.83 N ATOM 364 CA ILE A 61 8.005 -1.248 25.960 1.00 19.03 C ATOM 365 C ILE A 61 7.874 -0.689 27.385 1.00 19.14 C ATOM 366 O ILE A 61 8.867 -0.297 28.006 1.00 19.29 O ATOM 367 CB ILE A 61 7.574 -0.202 24.894 1.00 18.84 C ATOM 368 CG1 ILE A 61 8.073 -0.631 23.506 1.00 18.34 C ATOM 369 CG2 ILE A 61 8.055 1.223 25.248 1.00 18.92 C ATOM 370 CD1 ILE A 61 7.402 0.147 22.331 1.00 17.50 C ATOM 371 H ILE A 61 6.479 -2.501 25.083 1.00 0.00 H ATOM 372 N MET A 62 6.654 -0.679 27.910 1.00 19.48 N ATOM 373 CA MET A 62 6.447 -0.254 29.293 1.00 20.88 C ATOM 374 C MET A 62 7.137 -1.169 30.306 1.00 20.78 C ATOM 375 O MET A 62 7.828 -0.674 31.200 1.00 21.13 O ATOM 376 CB MET A 62 4.960 -0.108 29.623 1.00 21.03 C ATOM 377 CG MET A 62 4.727 0.296 31.067 1.00 25.32 C ATOM 378 SD MET A 62 4.262 -1.147 31.999 1.00 36.97 S ATOM 379 CE MET A 62 2.509 -1.096 31.607 1.00 30.61 C ATOM 380 H MET A 62 5.841 -0.975 27.333 1.00 0.00 H ATOM 381 N THR A 63 6.979 -2.483 30.150 1.00 21.27 N ATOM 382 CA THR A 63 7.500 -3.446 31.130 1.00 22.63 C ATOM 383 C THR A 63 9.034 -3.445 31.134 1.00 23.18 C ATOM 384 O THR A 63 9.665 -3.503 32.188 1.00 22.60 O ATOM 385 CB THR A 63 6.991 -4.883 30.868 1.00 22.66 C ATOM 386 OG1 THR A 63 5.560 -4.913 30.956 1.00 24.97 O ATOM 387 CG2 THR A 63 7.556 -5.859 31.902 1.00 24.50 C ATOM 388 HG1 THR A 63 5.239 -5.834 30.788 1.00 0.00 H ATOM 389 H THR A 63 6.474 -2.836 29.313 1.00 0.00 H ATOM 390 N LYS A 64 9.620 -3.374 29.947 1.00 23.55 N ATOM 391 CA LYS A 64 11.074 -3.349 29.818 1.00 25.08 C ATOM 392 C LYS A 64 11.700 -1.960 29.957 1.00 25.16 C ATOM 393 O LYS A 64 12.927 -1.824 29.935 1.00 25.47 O ATOM 394 CB LYS A 64 11.487 -4.034 28.519 1.00 25.10 C ATOM 395 CG LYS A 64 11.120 -5.506 28.548 1.00 27.24 C ATOM 396 CD LYS A 64 12.052 -6.349 27.731 1.00 32.27 C ATOM 397 CE LYS A 64 13.324 -6.704 28.468 1.00 32.72 C ATOM 398 NZ LYS A 64 14.038 -7.758 27.688 1.00 35.32 N ATOM 399 HZ1 LYS A 64 13.429 -8.596 27.602 1.00 0.00 H ATOM 400 HZ2 LYS A 64 14.264 -7.393 26.741 1.00 0.00 H ATOM 401 HZ3 LYS A 64 14.917 -8.016 28.180 1.00 0.00 H ATOM 402 H LYS A 64 9.032 -3.335 29.090 1.00 0.00 H ATOM 403 N ARG A 65 10.854 -0.947 30.117 1.00 25.68 N ATOM 404 CA ARG A 65 11.265 0.446 30.331 1.00 26.78 C ATOM 405 C ARG A 65 12.162 0.955 29.201 1.00 26.86 C ATOM 406 O ARG A 65 13.179 1.605 29.445 1.00 26.77 O ATOM 407 CB ARG A 65 11.934 0.621 31.707 1.00 27.48 C ATOM 408 CG ARG A 65 11.006 0.283 32.873 1.00 30.50 C ATOM 409 CD ARG A 65 11.720 0.353 34.225 1.00 36.08 C ATOM 410 NE ARG A 65 10.817 0.864 35.263 1.00 41.60 N ATOM 411 CZ ARG A 65 11.052 0.829 36.575 1.00 43.88 C ATOM 412 NH1 ARG A 65 12.171 0.287 37.052 1.00 45.00 N ATOM 413 NH2 ARG A 65 10.155 1.333 37.420 1.00 45.08 N ATOM 414 HE ARG A 65 9.921 1.288 34.950 1.00 0.00 H ATOM 415 HH12 ARG A 65 12.342 0.266 38.078 1.00 0.00 H ATOM 416 HH11 ARG A 65 12.873 -0.115 36.399 1.00 0.00 H ATOM 417 HH22 ARG A 65 10.334 1.308 38.444 1.00 0.00 H ATOM 418 HH21 ARG A 65 9.275 1.752 37.056 1.00 0.00 H ATOM 419 H ARG A 65 9.835 -1.155 30.089 1.00 0.00 H ATOM 420 N LEU A 66 11.748 0.659 27.969 1.00 26.35 N ATOM 421 CA LEU A 66 12.491 0.996 26.762 1.00 25.85 C ATOM 422 C LEU A 66 12.218 2.428 26.325 1.00 26.36 C ATOM 423 O LEU A 66 12.947 2.993 25.505 1.00 26.67 O ATOM 424 CB LEU A 66 12.139 0.016 25.637 1.00 24.98 C ATOM 425 CG LEU A 66 12.515 -1.459 25.818 1.00 25.36 C ATOM 426 CD1 LEU A 66 12.085 -2.228 24.564 1.00 23.70 C ATOM 427 CD2 LEU A 66 14.013 -1.651 26.087 1.00 24.62 C ATOM 428 H LEU A 66 10.842 0.159 27.863 1.00 0.00 H ATOM 429 N TYR A 67 11.151 3.011 26.865 1.00 26.48 N ATOM 430 CA TYR A 67 10.941 4.438 26.761 1.00 26.89 C ATOM 431 C TYR A 67 11.914 5.150 27.717 1.00 28.00 C ATOM 432 O TYR A 67 12.404 4.557 28.680 1.00 27.85 O ATOM 433 CB TYR A 67 9.480 4.782 27.084 1.00 26.42 C ATOM 434 CG TYR A 67 9.073 4.503 28.519 1.00 25.38 C ATOM 435 CD1 TYR A 67 9.004 5.540 29.454 1.00 25.50 C ATOM 436 CD2 TYR A 67 8.755 3.208 28.942 1.00 23.87 C ATOM 437 CE1 TYR A 67 8.625 5.297 30.777 1.00 25.70 C ATOM 438 CE2 TYR A 67 8.385 2.952 30.261 1.00 24.04 C ATOM 439 CZ TYR A 67 8.321 4.003 31.171 1.00 25.55 C ATOM 440 OH TYR A 67 7.946 3.767 32.477 1.00 24.77 O ATOM 441 HH TYR A 67 7.954 4.619 32.981 1.00 0.00 H ATOM 442 H TYR A 67 10.454 2.429 27.372 1.00 0.00 H ATOM 443 N ASP A 68 12.209 6.410 27.440 1.00 29.87 N ATOM 444 CA ASP A 68 13.090 7.180 28.314 1.00 32.16 C ATOM 445 C ASP A 68 12.267 8.006 29.295 1.00 33.18 C ATOM 446 O ASP A 68 11.241 8.575 28.924 1.00 33.24 O ATOM 447 CB ASP A 68 14.014 8.091 27.508 1.00 31.93 C ATOM 448 CG ASP A 68 15.141 8.654 28.350 1.00 33.44 C ATOM 449 OD1 ASP A 68 15.015 9.804 28.817 1.00 34.26 O ATOM 450 OD2 ASP A 68 16.134 7.932 28.577 1.00 34.76 O ATOM 451 H ASP A 68 11.809 6.857 26.590 1.00 0.00 H ATOM 452 N GLU A 69 12.724 8.063 30.543 1.00 34.99 N ATOM 453 CA GLU A 69 12.027 8.807 31.589 1.00 36.62 C ATOM 454 C GLU A 69 11.879 10.285 31.251 1.00 37.15 C ATOM 455 O GLU A 69 10.815 10.873 31.470 1.00 37.37 O ATOM 456 CB GLU A 69 12.742 8.645 32.934 1.00 37.25 C ATOM 457 CG GLU A 69 12.650 7.247 33.550 1.00 39.03 C ATOM 458 CD GLU A 69 11.215 6.757 33.745 1.00 42.23 C ATOM 459 OE1 GLU A 69 10.306 7.582 34.001 1.00 42.74 O ATOM 460 OE2 GLU A 69 11.000 5.529 33.648 1.00 44.05 O ATOM 461 H GLU A 69 13.604 7.563 30.781 1.00 0.00 H ATOM 462 N LYS A 70 12.943 10.861 30.692 1.00 37.49 N ATOM 463 CA LYS A 70 13.046 12.307 30.474 1.00 37.95 C ATOM 464 C LYS A 70 12.665 12.711 29.062 1.00 37.74 C ATOM 465 O LYS A 70 12.094 13.782 28.848 1.00 38.29 O ATOM 466 CB LYS A 70 14.477 12.788 30.750 1.00 38.48 C ATOM 467 CG LYS A 70 15.104 12.256 32.044 1.00 39.76 C ATOM 468 CD LYS A 70 16.640 12.237 31.957 1.00 42.33 C ATOM 469 CE LYS A 70 17.292 13.501 32.527 1.00 43.28 C ATOM 470 NZ LYS A 70 16.896 14.762 31.826 1.00 44.31 N ATOM 471 HZ1 LYS A 70 17.169 14.701 30.824 1.00 0.00 H ATOM 472 HZ2 LYS A 70 15.866 14.889 31.898 1.00 0.00 H ATOM 473 HZ3 LYS A 70 17.378 15.570 32.270 1.00 0.00 H ATOM 474 H LYS A 70 13.737 10.257 30.397 1.00 0.00 H ATOM 475 N GLN A 71 12.983 11.855 28.097 1.00 37.26 N ATOM 476 CA GLN A 71 12.806 12.187 26.693 1.00 36.65 C ATOM 477 C GLN A 71 11.479 11.672 26.135 1.00 36.10 C ATOM 478 O GLN A 71 11.160 10.483 26.256 1.00 35.76 O ATOM 479 CB GLN A 71 13.974 11.630 25.888 1.00 36.94 C ATOM 480 CG GLN A 71 14.165 12.270 24.533 1.00 37.70 C ATOM 481 CD GLN A 71 15.417 11.772 23.849 1.00 38.67 C ATOM 482 OE1 GLN A 71 15.706 10.579 23.862 1.00 38.93 O ATOM 483 NE2 GLN A 71 16.165 12.683 23.242 1.00 39.78 N ATOM 484 HE22 GLN A 71 15.881 13.683 23.257 1.00 0.00 H ATOM 485 HE21 GLN A 71 17.036 12.397 22.751 1.00 0.00 H ATOM 486 H GLN A 71 13.368 10.924 28.353 1.00 0.00 H ATOM 487 N GLN A 72 10.717 12.580 25.527 1.00 35.11 N ATOM 488 CA GLN A 72 9.426 12.256 24.921 1.00 34.49 C ATOM 489 C GLN A 72 9.598 11.396 23.667 1.00 33.16 C ATOM 490 O GLN A 72 10.618 11.486 22.977 1.00 32.77 O ATOM 491 CB GLN A 72 8.673 13.532 24.537 1.00 34.87 C ATOM 492 CG GLN A 72 8.341 14.478 25.691 1.00 38.16 C ATOM 493 CD GLN A 72 7.106 14.067 26.475 1.00 41.33 C ATOM 494 OE1 GLN A 72 6.007 13.937 25.922 1.00 43.72 O ATOM 495 NE2 GLN A 72 7.278 13.866 27.778 1.00 43.56 N ATOM 496 HE22 GLN A 72 8.220 13.986 28.203 1.00 0.00 H ATOM 497 HE21 GLN A 72 6.471 13.588 28.372 1.00 0.00 H ATOM 498 H GLN A 72 11.055 13.562 25.481 1.00 0.00 H ATOM 499 N HIS A 73 8.594 10.558 23.404 1.00 31.36 N ATOM 500 CA HIS A 73 8.413 9.837 22.129 1.00 30.10 C ATOM 501 C HIS A 73 9.406 8.732 21.769 1.00 28.64 C ATOM 502 O HIS A 73 9.025 7.773 21.087 1.00 28.03 O ATOM 503 CB HIS A 73 8.257 10.814 20.951 1.00 30.45 C ATOM 504 CG HIS A 73 7.277 11.914 21.212 1.00 31.84 C ATOM 505 ND1 HIS A 73 7.582 13.243 21.014 1.00 33.43 N ATOM 506 CD2 HIS A 73 6.007 11.885 21.682 1.00 33.35 C ATOM 507 CE1 HIS A 73 6.539 13.986 21.342 1.00 33.16 C ATOM 508 NE2 HIS A 73 5.572 13.187 21.755 1.00 33.46 N ATOM 509 H HIS A 73 7.888 10.401 24.151 1.00 0.00 H ATOM 510 N ILE A 74 10.656 8.852 22.219 1.00 26.85 N ATOM 511 CA ILE A 74 11.707 7.946 21.773 1.00 25.82 C ATOM 512 C ILE A 74 11.732 6.631 22.554 1.00 24.95 C ATOM 513 O ILE A 74 11.696 6.616 23.781 1.00 24.28 O ATOM 514 CB ILE A 74 13.125 8.621 21.776 1.00 26.11 C ATOM 515 CG1 ILE A 74 13.105 9.976 21.053 1.00 26.58 C ATOM 516 CG2 ILE A 74 14.183 7.699 21.149 1.00 26.10 C ATOM 517 CD1 ILE A 74 12.561 9.941 19.583 1.00 29.23 C ATOM 518 H ILE A 74 10.884 9.605 22.899 1.00 0.00 H ATOM 519 N VAL A 75 11.792 5.531 21.818 1.00 24.45 N ATOM 520 CA VAL A 75 11.974 4.225 22.411 1.00 24.69 C ATOM 521 C VAL A 75 13.390 3.796 22.090 1.00 25.30 C ATOM 522 O VAL A 75 13.818 3.865 20.929 1.00 24.86 O ATOM 523 CB VAL A 75 10.948 3.203 21.873 1.00 24.31 C ATOM 524 CG1 VAL A 75 11.323 1.778 22.279 1.00 24.08 C ATOM 525 CG2 VAL A 75 9.530 3.563 22.352 1.00 24.23 C ATOM 526 H VAL A 75 11.706 5.609 20.785 1.00 0.00 H ATOM 527 N TYR A 76 14.112 3.386 23.129 1.00 26.10 N ATOM 528 CA TYR A 76 15.477 2.890 23.011 1.00 27.21 C ATOM 529 C TYR A 76 15.508 1.374 23.096 1.00 28.33 C ATOM 530 O TYR A 76 15.335 0.792 24.171 1.00 28.46 O ATOM 531 CB TYR A 76 16.379 3.542 24.074 1.00 27.17 C ATOM 532 CG TYR A 76 16.602 5.007 23.783 1.00 26.95 C ATOM 533 CD1 TYR A 76 17.578 5.408 22.874 1.00 26.68 C ATOM 534 CD2 TYR A 76 15.804 5.992 24.376 1.00 26.79 C ATOM 535 CE1 TYR A 76 17.775 6.756 22.573 1.00 27.70 C ATOM 536 CE2 TYR A 76 16.001 7.352 24.085 1.00 26.27 C ATOM 537 CZ TYR A 76 16.984 7.717 23.183 1.00 26.95 C ATOM 538 OH TYR A 76 17.189 9.035 22.875 1.00 27.59 O ATOM 539 HH TYR A 76 16.361 9.415 22.488 1.00 0.00 H ATOM 540 H TYR A 76 13.680 3.421 24.074 1.00 0.00 H ATOM 541 N CYS A 77 15.718 0.738 21.944 1.00 29.54 N ATOM 542 CA CYS A 77 15.639 -0.714 21.838 1.00 30.56 C ATOM 543 C CYS A 77 16.968 -1.372 21.457 1.00 31.48 C ATOM 544 O CYS A 77 16.996 -2.564 21.164 1.00 31.36 O ATOM 545 CB CYS A 77 14.539 -1.111 20.837 1.00 30.48 C ATOM 546 SG CYS A 77 14.526 -0.154 19.301 1.00 31.04 S ATOM 547 H CYS A 77 15.945 1.294 21.095 1.00 0.00 H ATOM 548 N SER A 78 18.060 -0.604 21.477 1.00 33.00 N ATOM 549 CA SER A 78 19.387 -1.100 21.061 1.00 34.55 C ATOM 550 C SER A 78 19.895 -2.290 21.887 1.00 35.06 C ATOM 551 O SER A 78 20.610 -3.161 21.372 1.00 35.54 O ATOM 552 CB SER A 78 20.431 0.031 21.090 1.00 34.77 C ATOM 553 OG SER A 78 20.918 0.238 22.409 1.00 36.50 O ATOM 554 HG SER A 78 21.341 -0.595 22.738 1.00 0.00 H ATOM 555 H SER A 78 17.973 0.381 21.798 1.00 0.00 H ATOM 556 N ASN A 79 19.526 -2.324 23.164 1.00 35.70 N ATOM 557 CA ASN A 79 19.993 -3.371 24.074 1.00 36.25 C ATOM 558 C ASN A 79 19.075 -4.587 24.113 1.00 35.72 C ATOM 559 O ASN A 79 19.309 -5.530 24.874 1.00 35.80 O ATOM 560 CB ASN A 79 20.118 -2.817 25.497 1.00 37.05 C ATOM 561 CG ASN A 79 21.271 -1.844 25.662 1.00 38.61 C ATOM 562 OD1 ASN A 79 22.042 -1.585 24.730 1.00 40.65 O ATOM 563 ND2 ASN A 79 21.399 -1.300 26.870 1.00 40.78 N ATOM 564 HD22 ASN A 79 20.728 -1.546 27.625 1.00 0.00 H ATOM 565 HD21 ASN A 79 22.170 -0.629 27.059 1.00 0.00 H ATOM 566 H ASN A 79 18.888 -1.587 23.526 1.00 0.00 H ATOM 567 N ASP A 80 18.045 -4.570 23.276 1.00 34.34 N ATOM 568 CA ASP A 80 16.879 -5.392 23.514 1.00 33.01 C ATOM 569 C ASP A 80 16.513 -6.223 22.292 1.00 32.05 C ATOM 570 O ASP A 80 16.807 -5.841 21.149 1.00 31.39 O ATOM 571 CB ASP A 80 15.718 -4.472 23.917 1.00 32.98 C ATOM 572 CG ASP A 80 14.549 -5.224 24.519 1.00 33.33 C ATOM 573 OD1 ASP A 80 14.440 -5.239 25.763 1.00 33.70 O ATOM 574 OD2 ASP A 80 13.741 -5.795 23.755 1.00 32.98 O ATOM 575 H ASP A 80 18.077 -3.957 22.437 1.00 0.00 H ATOM 576 N LEU A 81 15.883 -7.365 22.547 1.00 30.79 N ATOM 577 CA LEU A 81 15.283 -8.185 21.495 1.00 30.33 C ATOM 578 C LEU A 81 14.507 -7.336 20.478 1.00 29.18 C ATOM 579 O LEU A 81 14.609 -7.559 19.270 1.00 28.53 O ATOM 580 CB LEU A 81 14.357 -9.241 22.109 1.00 30.54 C ATOM 581 CG LEU A 81 13.449 -10.047 21.172 1.00 32.24 C ATOM 582 CD1 LEU A 81 14.260 -10.983 20.287 1.00 34.01 C ATOM 583 CD2 LEU A 81 12.414 -10.832 21.976 1.00 33.57 C ATOM 584 H LEU A 81 15.814 -7.688 23.533 1.00 0.00 H ATOM 585 N LEU A 82 13.734 -6.372 20.978 1.00 28.19 N ATOM 586 CA LEU A 82 12.928 -5.511 20.113 1.00 27.43 C ATOM 587 C LEU A 82 13.787 -4.826 19.050 1.00 27.17 C ATOM 588 O LEU A 82 13.384 -4.738 17.887 1.00 26.86 O ATOM 589 CB LEU A 82 12.153 -4.471 20.933 1.00 26.92 C ATOM 590 CG LEU A 82 11.189 -3.553 20.160 1.00 26.05 C ATOM 591 CD1 LEU A 82 10.075 -4.357 19.465 1.00 25.81 C ATOM 592 CD2 LEU A 82 10.594 -2.497 21.077 1.00 23.90 C ATOM 593 H LEU A 82 13.703 -6.229 22.008 1.00 0.00 H ATOM 594 N GLY A 83 14.962 -4.353 19.463 1.00 27.19 N ATOM 595 CA GLY A 83 15.942 -3.752 18.559 1.00 27.72 C ATOM 596 C GLY A 83 16.424 -4.717 17.494 1.00 28.48 C ATOM 597 O GLY A 83 16.613 -4.333 16.349 1.00 28.43 O ATOM 598 H GLY A 83 15.193 -4.414 20.475 1.00 0.00 H ATOM 599 N ASP A 84 16.608 -5.977 17.881 1.00 29.04 N ATOM 600 CA ASP A 84 16.990 -7.036 16.952 1.00 29.93 C ATOM 601 C ASP A 84 15.893 -7.254 15.908 1.00 29.61 C ATOM 602 O ASP A 84 16.174 -7.370 14.714 1.00 29.42 O ATOM 603 CB ASP A 84 17.278 -8.340 17.716 1.00 30.35 C ATOM 604 CG ASP A 84 18.536 -8.256 18.589 1.00 32.59 C ATOM 605 OD1 ASP A 84 19.350 -7.323 18.399 1.00 34.61 O ATOM 606 OD2 ASP A 84 18.708 -9.130 19.478 1.00 35.09 O ATOM 607 H ASP A 84 16.474 -6.216 18.884 1.00 0.00 H ATOM 608 N LEU A 85 14.644 -7.269 16.366 1.00 29.19 N ATOM 609 CA LEU A 85 13.499 -7.504 15.491 1.00 29.35 C ATOM 610 C LEU A 85 13.204 -6.337 14.559 1.00 29.04 C ATOM 611 O LEU A 85 12.908 -6.539 13.386 1.00 28.99 O ATOM 612 CB LEU A 85 12.252 -7.845 16.316 1.00 29.79 C ATOM 613 CG LEU A 85 12.306 -9.144 17.120 1.00 30.94 C ATOM 614 CD1 LEU A 85 10.992 -9.377 17.832 1.00 32.26 C ATOM 615 CD2 LEU A 85 12.625 -10.323 16.217 1.00 33.06 C ATOM 616 H LEU A 85 14.478 -7.108 17.380 1.00 0.00 H ATOM 617 N PHE A 86 13.287 -5.122 15.087 1.00 28.58 N ATOM 618 CA PHE A 86 12.954 -3.926 14.322 1.00 28.74 C ATOM 619 C PHE A 86 14.080 -3.473 13.398 1.00 29.23 C ATOM 620 O PHE A 86 13.828 -2.804 12.389 1.00 30.06 O ATOM 621 CB PHE A 86 12.542 -2.794 15.269 1.00 28.24 C ATOM 622 CG PHE A 86 11.089 -2.821 15.654 1.00 27.53 C ATOM 623 CD1 PHE A 86 10.306 -3.954 15.424 1.00 27.34 C ATOM 624 CD2 PHE A 86 10.513 -1.731 16.295 1.00 27.39 C ATOM 625 CE1 PHE A 86 8.960 -3.981 15.784 1.00 25.89 C ATOM 626 CE2 PHE A 86 9.174 -1.739 16.660 1.00 27.56 C ATOM 627 CZ PHE A 86 8.392 -2.868 16.407 1.00 27.70 C ATOM 628 H PHE A 86 13.598 -5.020 16.074 1.00 0.00 H ATOM 629 N GLY A 87 15.312 -3.831 13.749 1.00 29.41 N ATOM 630 CA GLY A 87 16.486 -3.515 12.935 1.00 30.04 C ATOM 631 C GLY A 87 16.970 -2.089 13.123 1.00 30.13 C ATOM 632 O GLY A 87 17.635 -1.530 12.244 1.00 30.64 O ATOM 633 H GLY A 87 15.446 -4.356 14.637 1.00 0.00 H ATOM 634 N VAL A 88 16.622 -1.499 14.266 1.00 29.40 N ATOM 635 CA VAL A 88 16.978 -0.119 14.582 1.00 28.93 C ATOM 636 C VAL A 88 17.365 -0.016 16.070 1.00 28.48 C ATOM 637 O VAL A 88 16.912 -0.824 16.892 1.00 28.26 O ATOM 638 CB VAL A 88 15.835 0.902 14.207 1.00 29.04 C ATOM 639 CG1 VAL A 88 15.399 0.753 12.744 1.00 28.75 C ATOM 640 CG2 VAL A 88 14.622 0.760 15.118 1.00 29.21 C ATOM 641 H VAL A 88 16.074 -2.044 14.962 1.00 0.00 H ATOM 642 N PRO A 89 18.225 0.954 16.422 1.00 28.57 N ATOM 643 CA PRO A 89 18.564 1.101 17.841 1.00 28.27 C ATOM 644 C PRO A 89 17.588 1.996 18.627 1.00 27.22 C ATOM 645 O PRO A 89 17.518 1.897 19.854 1.00 26.85 O ATOM 646 CB PRO A 89 19.968 1.710 17.803 1.00 28.42 C ATOM 647 CG PRO A 89 20.003 2.483 16.522 1.00 29.10 C ATOM 648 CD PRO A 89 19.058 1.815 15.554 1.00 28.76 C ATOM 649 N SER A 90 16.859 2.858 17.918 1.00 26.51 N ATOM 650 CA SER A 90 15.799 3.688 18.505 1.00 25.55 C ATOM 651 C SER A 90 14.803 4.128 17.435 1.00 25.26 C ATOM 652 O SER A 90 15.082 4.023 16.239 1.00 25.32 O ATOM 653 CB SER A 90 16.387 4.920 19.199 1.00 25.56 C ATOM 654 OG SER A 90 16.856 5.851 18.248 1.00 25.78 O ATOM 655 HG SER A 90 17.231 6.638 18.716 1.00 0.00 H ATOM 656 H SER A 90 17.050 2.947 16.900 1.00 0.00 H ATOM 657 N PHE A 91 13.641 4.607 17.871 1.00 24.39 N ATOM 658 CA PHE A 91 12.634 5.191 16.979 1.00 23.79 C ATOM 659 C PHE A 91 11.663 6.045 17.777 1.00 23.46 C ATOM 660 O PHE A 91 11.561 5.906 18.996 1.00 23.37 O ATOM 661 CB PHE A 91 11.863 4.104 16.215 1.00 23.47 C ATOM 662 CG PHE A 91 11.064 3.192 17.103 1.00 22.39 C ATOM 663 CD1 PHE A 91 9.711 3.429 17.332 1.00 22.82 C ATOM 664 CD2 PHE A 91 11.662 2.091 17.706 1.00 20.37 C ATOM 665 CE1 PHE A 91 8.975 2.583 18.158 1.00 22.90 C ATOM 666 CE2 PHE A 91 10.934 1.250 18.546 1.00 20.55 C ATOM 667 CZ PHE A 91 9.589 1.496 18.763 1.00 21.31 C ATOM 668 H PHE A 91 13.438 4.565 18.890 1.00 0.00 H ATOM 669 N SER A 92 10.942 6.918 17.080 1.00 23.37 N ATOM 670 CA SER A 92 9.887 7.707 17.693 1.00 23.16 C ATOM 671 C SER A 92 8.538 7.030 17.486 1.00 23.58 C ATOM 672 O SER A 92 8.239 6.526 16.400 1.00 22.09 O ATOM 673 CB SER A 92 9.842 9.103 17.090 1.00 23.33 C ATOM 674 OG SER A 92 8.692 9.800 17.540 1.00 23.43 O ATOM 675 HG SER A 92 8.678 10.705 17.139 1.00 0.00 H ATOM 676 H SER A 92 11.139 7.040 16.066 1.00 0.00 H ATOM 677 N VAL A 93 7.718 7.041 18.537 1.00 23.63 N ATOM 678 CA VAL A 93 6.387 6.459 18.463 1.00 24.20 C ATOM 679 C VAL A 93 5.453 7.280 17.568 1.00 24.47 C ATOM 680 O VAL A 93 4.391 6.811 17.199 1.00 24.67 O ATOM 681 CB VAL A 93 5.757 6.215 19.874 1.00 23.96 C ATOM 682 CG1 VAL A 93 6.642 5.285 20.684 1.00 24.38 C ATOM 683 CG2 VAL A 93 5.521 7.534 20.624 1.00 23.72 C ATOM 684 H VAL A 93 8.036 7.474 19.427 1.00 0.00 H ATOM 685 N LYS A 94 5.869 8.492 17.208 1.00 25.14 N ATOM 686 CA LYS A 94 5.086 9.345 16.310 1.00 25.87 C ATOM 687 C LYS A 94 5.128 8.854 14.852 1.00 25.96 C ATOM 688 O LYS A 94 4.210 9.114 14.068 1.00 25.44 O ATOM 689 CB LYS A 94 5.578 10.789 16.372 1.00 26.37 C ATOM 690 CG LYS A 94 5.407 11.476 17.716 1.00 29.56 C ATOM 691 CD LYS A 94 5.759 12.948 17.561 1.00 35.06 C ATOM 692 CE LYS A 94 4.953 13.838 18.488 1.00 38.58 C ATOM 693 NZ LYS A 94 3.483 13.544 18.477 1.00 41.90 N ATOM 694 HZ1 LYS A 94 3.111 13.679 17.515 1.00 0.00 H ATOM 695 HZ2 LYS A 94 3.325 12.560 18.776 1.00 0.00 H ATOM 696 HZ3 LYS A 94 2.997 14.189 19.132 1.00 0.00 H ATOM 697 H LYS A 94 6.776 8.844 17.575 1.00 0.00 H ATOM 698 N GLU A 95 6.191 8.134 14.509 1.00 25.25 N ATOM 699 CA GLU A 95 6.421 7.675 13.142 1.00 25.57 C ATOM 700 C GLU A 95 5.658 6.400 12.832 1.00 24.11 C ATOM 701 O GLU A 95 6.256 5.326 12.743 1.00 23.38 O ATOM 702 CB GLU A 95 7.915 7.432 12.932 1.00 26.06 C ATOM 703 CG GLU A 95 8.793 8.555 13.441 1.00 31.71 C ATOM 704 CD GLU A 95 9.310 9.437 12.332 1.00 38.45 C ATOM 705 OE1 GLU A 95 10.547 9.437 12.110 1.00 40.17 O ATOM 706 OE2 GLU A 95 8.485 10.120 11.678 1.00 41.99 O ATOM 707 H GLU A 95 6.886 7.888 15.243 1.00 0.00 H ATOM 708 N HIS A 96 4.347 6.519 12.632 1.00 23.15 N ATOM 709 CA HIS A 96 3.493 5.330 12.503 1.00 23.34 C ATOM 710 C HIS A 96 3.803 4.476 11.275 1.00 22.70 C ATOM 711 O HIS A 96 3.792 3.256 11.360 1.00 22.80 O ATOM 712 CB HIS A 96 1.999 5.700 12.552 1.00 23.66 C ATOM 713 CG HIS A 96 1.555 6.224 13.885 1.00 24.90 C ATOM 714 ND1 HIS A 96 0.299 6.754 14.100 1.00 27.33 N ATOM 715 CD2 HIS A 96 2.201 6.298 15.073 1.00 25.58 C ATOM 716 CE1 HIS A 96 0.195 7.139 15.359 1.00 25.88 C ATOM 717 NE2 HIS A 96 1.332 6.868 15.972 1.00 26.80 N ATOM 718 H HIS A 96 3.922 7.466 12.566 1.00 0.00 H ATOM 719 N ARG A 97 4.091 5.126 10.150 1.00 22.51 N ATOM 720 CA ARG A 97 4.390 4.422 8.897 1.00 22.37 C ATOM 721 C ARG A 97 5.651 3.579 9.028 1.00 21.62 C ATOM 722 O ARG A 97 5.707 2.448 8.544 1.00 21.30 O ATOM 723 CB ARG A 97 4.556 5.416 7.744 1.00 22.45 C ATOM 724 CG ARG A 97 3.282 6.183 7.420 1.00 25.25 C ATOM 725 CD ARG A 97 3.463 7.117 6.238 1.00 29.45 C ATOM 726 NE ARG A 97 2.181 7.724 5.875 1.00 34.17 N ATOM 727 CZ ARG A 97 1.776 8.929 6.267 1.00 36.19 C ATOM 728 NH1 ARG A 97 2.561 9.686 7.030 1.00 36.80 N ATOM 729 NH2 ARG A 97 0.585 9.382 5.886 1.00 36.59 N ATOM 730 HE ARG A 97 1.541 7.174 5.267 1.00 0.00 H ATOM 731 HH12 ARG A 97 2.240 10.627 7.334 1.00 0.00 H ATOM 732 HH11 ARG A 97 3.496 9.336 7.322 1.00 0.00 H ATOM 733 HH22 ARG A 97 0.265 10.324 6.190 1.00 0.00 H ATOM 734 HH21 ARG A 97 -0.026 8.795 5.284 1.00 0.00 H ATOM 735 H ARG A 97 4.105 6.166 10.159 1.00 0.00 H ATOM 736 N LYS A 98 6.667 4.149 9.669 1.00 21.13 N ATOM 737 CA LYS A 98 7.906 3.425 9.938 1.00 20.98 C ATOM 738 C LYS A 98 7.646 2.244 10.876 1.00 21.12 C ATOM 739 O LYS A 98 8.184 1.155 10.670 1.00 20.48 O ATOM 740 CB LYS A 98 8.960 4.366 10.540 1.00 21.44 C ATOM 741 CG LYS A 98 10.237 3.646 10.982 1.00 22.51 C ATOM 742 CD LYS A 98 11.453 4.557 11.010 1.00 26.33 C ATOM 743 CE LYS A 98 11.542 5.354 12.279 1.00 27.73 C ATOM 744 NZ LYS A 98 12.892 5.959 12.418 1.00 29.06 N ATOM 745 HZ1 LYS A 98 13.608 5.205 12.440 1.00 0.00 H ATOM 746 HZ2 LYS A 98 13.074 6.587 11.610 1.00 0.00 H ATOM 747 HZ3 LYS A 98 12.936 6.507 13.301 1.00 0.00 H ATOM 748 H LYS A 98 6.577 5.135 9.987 1.00 0.00 H ATOM 749 N ILE A 99 6.828 2.473 11.908 1.00 20.86 N ATOM 750 CA ILE A 99 6.489 1.429 12.885 1.00 20.97 C ATOM 751 C ILE A 99 5.802 0.248 12.177 1.00 21.07 C ATOM 752 O ILE A 99 6.136 -0.910 12.422 1.00 20.03 O ATOM 753 CB ILE A 99 5.629 2.002 14.061 1.00 21.14 C ATOM 754 CG1 ILE A 99 6.506 2.862 14.985 1.00 21.35 C ATOM 755 CG2 ILE A 99 4.948 0.879 14.860 1.00 21.30 C ATOM 756 CD1 ILE A 99 5.740 3.952 15.744 1.00 23.15 C ATOM 757 H ILE A 99 6.418 3.422 12.023 1.00 0.00 H ATOM 758 N TYR A 100 4.876 0.556 11.269 1.00 21.37 N ATOM 759 CA TYR A 100 4.202 -0.483 10.495 1.00 22.24 C ATOM 760 C TYR A 100 5.189 -1.310 9.667 1.00 21.46 C ATOM 761 O TYR A 100 5.070 -2.525 9.601 1.00 21.34 O ATOM 762 CB TYR A 100 3.108 0.117 9.610 1.00 23.13 C ATOM 763 CG TYR A 100 1.722 0.020 10.221 1.00 27.13 C ATOM 764 CD1 TYR A 100 1.408 0.674 11.415 1.00 31.05 C ATOM 765 CD2 TYR A 100 0.726 -0.741 9.604 1.00 32.47 C ATOM 766 CE1 TYR A 100 0.131 0.581 11.983 1.00 33.72 C ATOM 767 CE2 TYR A 100 -0.554 -0.839 10.158 1.00 34.59 C ATOM 768 CZ TYR A 100 -0.839 -0.177 11.344 1.00 35.81 C ATOM 769 OH TYR A 100 -2.101 -0.286 11.888 1.00 40.32 O ATOM 770 HH TYR A 100 -2.768 0.062 11.244 1.00 0.00 H ATOM 771 H TYR A 100 4.629 1.554 11.109 1.00 0.00 H ATOM 772 N THR A 101 6.174 -0.651 9.062 1.00 20.80 N ATOM 773 CA THR A 101 7.210 -1.367 8.317 1.00 20.58 C ATOM 774 C THR A 101 7.997 -2.315 9.238 1.00 20.15 C ATOM 775 O THR A 101 8.250 -3.470 8.895 1.00 19.81 O ATOM 776 CB THR A 101 8.183 -0.395 7.633 1.00 20.38 C ATOM 777 OG1 THR A 101 7.469 0.407 6.679 1.00 21.02 O ATOM 778 CG2 THR A 101 9.299 -1.159 6.924 1.00 19.94 C ATOM 779 HG1 THR A 101 7.057 -0.181 5.998 1.00 0.00 H ATOM 780 H THR A 101 6.208 0.387 9.119 1.00 0.00 H ATOM 781 N MET A 102 8.383 -1.807 10.400 1.00 20.40 N ATOM 782 CA MET A 102 9.196 -2.572 11.345 1.00 21.44 C ATOM 783 C MET A 102 8.455 -3.806 11.855 1.00 21.26 C ATOM 784 O MET A 102 9.044 -4.883 12.008 1.00 21.53 O ATOM 785 CB MET A 102 9.636 -1.678 12.515 1.00 21.48 C ATOM 786 CG MET A 102 10.564 -0.556 12.092 1.00 23.22 C ATOM 787 SD MET A 102 11.368 0.336 13.436 1.00 27.64 S ATOM 788 CE MET A 102 9.983 1.133 14.238 1.00 23.74 C ATOM 789 H MET A 102 8.100 -0.837 10.647 1.00 0.00 H ATOM 790 N ILE A 103 7.156 -3.653 12.098 1.00 21.33 N ATOM 791 CA ILE A 103 6.333 -4.783 12.521 1.00 21.75 C ATOM 792 C ILE A 103 6.146 -5.775 11.378 1.00 22.08 C ATOM 793 O ILE A 103 6.330 -6.972 11.566 1.00 21.97 O ATOM 794 CB ILE A 103 4.956 -4.325 13.075 1.00 21.77 C ATOM 795 CG1 ILE A 103 5.146 -3.487 14.351 1.00 22.03 C ATOM 796 CG2 ILE A 103 4.045 -5.538 13.318 1.00 22.05 C ATOM 797 CD1 ILE A 103 3.901 -2.712 14.759 1.00 23.94 C ATOM 798 H ILE A 103 6.720 -2.715 11.985 1.00 0.00 H ATOM 799 N TYR A 104 5.794 -5.269 10.198 1.00 22.86 N ATOM 800 CA TYR A 104 5.541 -6.134 9.034 1.00 23.96 C ATOM 801 C TYR A 104 6.749 -6.978 8.597 1.00 24.00 C ATOM 802 O TYR A 104 6.574 -8.057 8.048 1.00 23.39 O ATOM 803 CB TYR A 104 4.938 -5.345 7.863 1.00 24.61 C ATOM 804 CG TYR A 104 3.432 -5.468 7.801 1.00 26.87 C ATOM 805 CD1 TYR A 104 2.832 -6.532 7.116 1.00 29.44 C ATOM 806 CD2 TYR A 104 2.607 -4.546 8.443 1.00 29.85 C ATOM 807 CE1 TYR A 104 1.447 -6.674 7.069 1.00 32.35 C ATOM 808 CE2 TYR A 104 1.215 -4.671 8.397 1.00 32.72 C ATOM 809 CZ TYR A 104 0.644 -5.740 7.711 1.00 34.15 C ATOM 810 OH TYR A 104 -0.730 -5.876 7.658 1.00 37.93 O ATOM 811 HH TYR A 104 -0.961 -6.684 7.134 1.00 0.00 H ATOM 812 H TYR A 104 5.695 -4.239 10.096 1.00 0.00 H ATOM 813 N ARG A 105 7.956 -6.483 8.870 1.00 23.97 N ATOM 814 CA ARG A 105 9.191 -7.245 8.709 1.00 25.01 C ATOM 815 C ARG A 105 9.161 -8.527 9.523 1.00 24.75 C ATOM 816 O ARG A 105 9.892 -9.475 9.233 1.00 24.54 O ATOM 817 CB ARG A 105 10.384 -6.429 9.212 1.00 25.63 C ATOM 818 CG ARG A 105 10.948 -5.453 8.220 1.00 29.95 C ATOM 819 CD ARG A 105 12.232 -4.798 8.751 1.00 34.97 C ATOM 820 NE ARG A 105 13.459 -5.513 8.379 1.00 38.59 N ATOM 821 CZ ARG A 105 14.325 -6.057 9.238 1.00 40.07 C ATOM 822 NH1 ARG A 105 14.127 -5.994 10.554 1.00 39.85 N ATOM 823 NH2 ARG A 105 15.406 -6.671 8.774 1.00 40.55 N ATOM 824 HE ARG A 105 13.671 -5.603 7.365 1.00 0.00 H ATOM 825 HH12 ARG A 105 14.815 -6.425 11.205 1.00 0.00 H ATOM 826 HH11 ARG A 105 13.285 -5.514 10.931 1.00 0.00 H ATOM 827 HH22 ARG A 105 16.086 -7.098 9.435 1.00 0.00 H ATOM 828 HH21 ARG A 105 15.573 -6.726 7.749 1.00 0.00 H ATOM 829 H ARG A 105 8.021 -5.504 9.215 1.00 0.00 H ATOM 830 N ASN A 106 8.335 -8.531 10.568 1.00 24.20 N ATOM 831 CA ASN A 106 8.255 -9.640 11.506 1.00 24.51 C ATOM 832 C ASN A 106 6.949 -10.423 11.450 1.00 24.70 C ATOM 833 O ASN A 106 6.637 -11.170 12.376 1.00 24.23 O ATOM 834 CB ASN A 106 8.474 -9.109 12.913 1.00 24.28 C ATOM 835 CG ASN A 106 9.871 -8.616 13.109 1.00 25.12 C ATOM 836 OD1 ASN A 106 10.765 -9.406 13.382 1.00 24.08 O ATOM 837 ND2 ASN A 106 10.082 -7.311 12.931 1.00 22.38 N ATOM 838 HD22 ASN A 106 9.286 -6.682 12.700 1.00 0.00 H ATOM 839 HD21 ASN A 106 11.042 -6.922 13.023 1.00 0.00 H ATOM 840 H ASN A 106 7.721 -7.706 10.720 1.00 0.00 H ATOM 841 N LEU A 107 6.205 -10.239 10.359 1.00 24.97 N ATOM 842 CA LEU A 107 4.957 -10.952 10.104 1.00 26.16 C ATOM 843 C LEU A 107 5.113 -11.847 8.876 1.00 27.65 C ATOM 844 O LEU A 107 5.929 -11.562 7.998 1.00 28.04 O ATOM 845 CB LEU A 107 3.806 -9.957 9.887 1.00 25.58 C ATOM 846 CG LEU A 107 3.528 -8.954 11.013 1.00 25.73 C ATOM 847 CD1 LEU A 107 2.487 -7.918 10.579 1.00 26.54 C ATOM 848 CD2 LEU A 107 3.087 -9.677 12.278 1.00 23.87 C ATOM 849 H LEU A 107 6.531 -9.550 9.651 1.00 0.00 H ATOM 850 N VAL A 108 4.339 -12.927 8.821 1.00 28.85 N ATOM 851 CA VAL A 108 4.334 -13.822 7.664 1.00 30.30 C ATOM 852 C VAL A 108 3.675 -13.142 6.458 1.00 30.88 C ATOM 853 O VAL A 108 2.627 -12.485 6.584 1.00 31.59 O ATOM 854 CB VAL A 108 3.637 -15.174 7.986 1.00 30.39 C ATOM 855 CG1 VAL A 108 3.520 -16.047 6.735 1.00 31.15 C ATOM 856 CG2 VAL A 108 4.399 -15.920 9.074 1.00 31.54 C ATOM 857 H VAL A 108 3.717 -13.142 9.626 1.00 0.00 H TER 858 VAL A 108 HETATM 859 O HOH 1 9.374 12.872 28.269 1.00 38.03 O HETATM 860 O HOH 2 -5.101 -5.670 11.391 1.00 29.87 O HETATM 861 O HOH 3 10.730 7.972 25.683 1.00 27.62 O HETATM 862 O HOH 4 7.650 -15.654 25.466 1.00 25.95 O HETATM 863 O HOH 5 7.208 1.327 32.978 1.00 31.75 O HETATM 864 O HOH 6 -8.496 -2.612 9.505 1.00 52.92 O HETATM 865 O HOH 7 -5.531 -17.901 13.341 1.00 29.95 O HETATM 866 O HOH 8 9.171 12.122 16.431 1.00 46.17 O HETATM 867 O HOH 9 1.715 -15.569 27.116 1.00 33.77 O HETATM 868 O HOH 10 13.325 -1.965 9.958 1.00 39.09 O HETATM 869 O HOH 11 14.659 4.224 13.658 1.00 32.36 O HETATM 870 O HOH 12 1.875 7.063 1.104 1.00 43.03 O HETATM 871 O HOH 13 11.838 7.329 14.416 1.00 40.17 O HETATM 872 O HOH 14 -8.336 -5.312 17.017 1.00 36.90 O HETATM 873 O HOH 15 8.220 5.795 34.187 1.00 32.14 O HETATM 874 O HOH 16 11.349 -14.698 13.705 1.00 35.90 O HETATM 875 O HOH 17 11.428 10.786 14.274 1.00 50.82 O HETATM 876 O HOH 18 -6.974 -14.793 15.669 1.00 34.10 O HETATM 877 O HOH 19 11.777 4.303 31.317 1.00 41.79 O HETATM 878 O HOH 20 7.648 -18.535 18.310 1.00 36.42 O HETATM 879 O HOH 21 5.882 11.572 27.274 1.00 40.10 O HETATM 880 O HOH 22 0.940 -5.593 30.176 1.00 40.41 O HETATM 881 O HOH 23 6.561 10.080 25.164 1.00 32.51 O HETATM 882 O HOH 24 3.826 -7.012 31.178 1.00 37.20 O HETATM 883 O HOH 25 0.463 -12.968 8.243 1.00 32.30 O HETATM 884 O HOH 26 15.969 -8.441 25.119 1.00 37.69 O HETATM 885 O HOH 27 -3.747 -13.104 22.983 1.00 39.59 O HETATM 886 O HOH 28 -9.543 1.291 12.689 1.00 49.61 O HETATM 887 O HOH 29 5.006 -0.052 5.321 1.00 27.70 O HETATM 888 O HOH 30 3.524 -21.171 17.143 1.00 47.51 O HETATM 889 O HOH 31 8.686 -2.475 34.752 1.00 45.33 O HETATM 890 O HOH 32 9.931 -12.213 14.270 1.00 27.22 O HETATM 891 O HOH 33 15.268 6.897 31.505 1.00 40.12 O HETATM 892 O HOH 34 2.682 8.782 10.991 1.00 40.68 O HETATM 893 O HOH 35 14.449 3.658 31.205 1.00 41.27 O HETATM 894 O HOH 36 7.661 -13.100 30.477 1.00 34.08 O HETATM 895 O HOH 37 -3.709 -1.675 9.778 1.00 50.40 O HETATM 896 O HOH 38 3.965 -19.634 11.188 1.00 40.84 O HETATM 897 O HOH 39 -6.809 -3.799 8.418 1.00 41.99 O HETATM 898 O HOH 40 -4.223 4.284 17.914 1.00 38.45 O HETATM 899 O HOH 41 -1.907 5.836 11.936 1.00 52.99 O HETATM 900 O HOH 42 2.496 14.432 21.597 1.00 45.20 O HETATM 901 O HOH 43 -0.223 -6.750 28.113 1.00 35.10 O HETATM 902 O HOH 44 -2.650 7.935 12.858 1.00 45.23 O HETATM 903 O HOH 45 2.041 -12.558 3.113 1.00 44.54 O HETATM 904 O HOH 46 1.465 12.809 8.258 1.00 47.49 O HETATM 905 O HOH 47 18.823 -5.737 10.674 1.00 46.12 O HETATM 906 O HOH 48 6.559 -18.404 25.241 1.00 38.96 O HETATM 907 C2 UNN A 49 5.231 0.462 18.947 1.00 0.03 C HETATM 908 C3 UNN A 49 5.178 1.838 18.702 1.00 -0.05 C HETATM 909 C5 UNN A 49 4.164 2.611 19.277 1.00 -0.06 C HETATM 910 C7 UNN A 49 3.214 1.997 20.109 1.00 -0.00 C HETATM 911 C12 UNN A 49 2.096 2.808 20.764 1.00 0.12 C HETATM 912 C20 UNN A 49 0.731 2.401 20.220 1.00 -0.02 C HETATM 913 C19 UNN A 49 -0.136 1.625 21.008 1.00 -0.04 C HETATM 914 C16 UNN A 49 0.295 1.129 22.405 1.00 0.07 C HETATM 915 C15 UNN A 49 1.413 1.934 23.025 1.00 0.21 C HETATM 916 N14 UNN A 49 2.224 2.693 22.239 1.00 -0.20 N HETATM 917 C44 UNN A 49 3.255 3.473 22.824 1.00 0.10 C HETATM 918 C45 UNN A 49 2.968 4.827 23.007 1.00 0.11 C HETATM 919 C46 UNN A 49 3.937 5.674 23.573 1.00 -0.04 C HETATM 920 C48 UNN A 49 5.182 5.143 23.935 1.00 -0.07 C HETATM 921 C49 UNN A 49 5.459 3.777 23.742 1.00 -0.08 C HETATM 922 C51 UNN A 49 4.490 2.928 23.182 1.00 -0.05 C HETATM 923 H4 UNN A 49 4.696 1.875 23.031 1.00 0.05 H HETATM 924 H3 UNN A 49 6.426 3.378 24.027 1.00 0.04 H HETATM 925 C53 UNN A 49 6.226 6.080 24.541 1.00 -0.04 C HETATM 926 H5 UNN A 49 5.812 7.097 24.605 1.00 0.04 H HETATM 927 H6 UNN A 49 7.124 6.089 23.905 1.00 0.04 H HETATM 928 H7 UNN A 49 6.493 5.729 25.549 1.00 0.04 H HETATM 929 H2 UNN A 49 3.723 6.726 23.727 1.00 0.04 H HETATM 930 O57 UNN A 49 1.687 5.242 22.611 1.00 -0.30 O HETATM 931 C58 UNN A 49 1.194 6.581 22.656 1.00 0.15 C HETATM 932 C61 UNN A 49 1.566 7.246 21.363 1.00 0.19 C HETATM 933 N62 UNN A 49 1.850 8.472 21.225 1.00 -0.22 N HETATM 934 N63 UNN A 49 2.128 8.692 19.930 1.00 -0.15 N HETATM 935 N65 UNN A 49 2.009 7.553 19.226 1.00 -0.07 N HETATM 936 N66 UNN A 49 1.654 6.576 20.085 1.00 -0.15 N HETATM 937 H28 UNN A 49 1.484 5.581 19.878 1.00 0.27 H HETATM 938 H8 UNN A 49 1.650 7.120 23.500 1.00 0.09 H HETATM 939 H9 UNN A 49 0.100 6.574 22.773 1.00 0.09 H HETATM 940 O43 UNN A 49 1.551 1.860 24.241 1.00 -0.38 O HETATM 941 H11 UNN A 49 -0.577 1.177 23.073 1.00 0.06 H HETATM 942 H12 UNN A 49 0.630 0.085 22.313 1.00 0.06 H HETATM 943 C25 UNN A 49 -1.388 1.276 20.496 1.00 -0.04 C HETATM 944 C24 UNN A 49 -1.784 1.710 19.215 1.00 0.11 C HETATM 945 C23 UNN A 49 -0.923 2.490 18.445 1.00 0.11 C HETATM 946 C21 UNN A 49 0.341 2.835 18.945 1.00 -0.04 C HETATM 947 H13 UNN A 49 1.016 3.436 18.346 1.00 0.04 H HETATM 948 O35 UNN A 49 -1.388 2.875 17.184 1.00 -0.33 O HETATM 949 C36 UNN A 49 -0.742 3.854 16.344 1.00 0.06 C HETATM 950 C39 UNN A 49 0.154 3.112 15.328 1.00 -0.04 C HETATM 951 H25 UNN A 49 0.655 3.844 14.678 1.00 0.03 H HETATM 952 H26 UNN A 49 -0.465 2.441 14.715 1.00 0.03 H HETATM 953 H27 UNN A 49 0.910 2.523 15.868 1.00 0.03 H HETATM 954 H23 UNN A 49 -0.126 4.525 16.962 1.00 0.06 H HETATM 955 H24 UNN A 49 -1.501 4.443 15.809 1.00 0.06 H HETATM 956 O27 UNN A 49 -3.021 1.421 18.627 1.00 -0.33 O HETATM 957 C28 UNN A 49 -4.001 0.559 19.200 1.00 0.06 C HETATM 958 C31 UNN A 49 -5.303 0.604 18.355 1.00 -0.04 C HETATM 959 H20 UNN A 49 -6.054 -0.063 18.803 1.00 0.03 H HETATM 960 H21 UNN A 49 -5.085 0.274 17.328 1.00 0.03 H HETATM 961 H22 UNN A 49 -5.692 1.633 18.335 1.00 0.03 H HETATM 962 H15 UNN A 49 -4.221 0.888 20.226 1.00 0.06 H HETATM 963 H16 UNN A 49 -3.614 -0.471 19.220 1.00 0.06 H HETATM 964 H14 UNN A 49 -2.060 0.666 21.089 1.00 0.04 H HETATM 965 H10 UNN A 49 2.244 3.866 20.502 1.00 0.09 H HETATM 966 C8 UNN A 49 3.272 0.625 20.350 1.00 -0.06 C HETATM 967 C10 UNN A 49 4.282 -0.146 19.770 1.00 -0.05 C HETATM 968 H19 UNN A 49 4.329 -1.212 19.958 1.00 0.06 H HETATM 969 H18 UNN A 49 2.532 0.156 20.988 1.00 0.06 H HETATM 970 H17 UNN A 49 4.112 3.676 19.082 1.00 0.06 H HETATM 971 H1 UNN A 49 5.922 2.305 18.067 1.00 0.06 H HETATM 972 CL1 UNN A 49 6.485 -0.530 18.232 1.00 -0.08 CL CONECT 1 2 10 11 12 CONECT 10 1 CONECT 11 1 CONECT 12 1 CONECT 907 908 967 972 CONECT 908 907 909 971 CONECT 909 908 910 970 CONECT 910 909 911 966 CONECT 911 910 912 916 965 CONECT 912 911 913 946 CONECT 913 912 914 943 CONECT 914 913 915 941 942 CONECT 915 914 916 940 CONECT 916 911 915 917 CONECT 917 916 918 922 CONECT 918 917 919 930 CONECT 919 918 920 929 CONECT 920 919 921 925 CONECT 921 920 922 924 CONECT 922 917 921 923 CONECT 923 922 CONECT 924 921 CONECT 925 920 926 927 928 CONECT 926 925 CONECT 927 925 CONECT 928 925 CONECT 929 919 CONECT 930 918 931 CONECT 931 930 932 938 939 CONECT 932 931 933 936 CONECT 933 932 934 CONECT 934 933 935 CONECT 935 934 936 CONECT 936 932 935 937 CONECT 937 936 CONECT 938 931 CONECT 939 931 CONECT 940 915 CONECT 941 914 CONECT 942 914 CONECT 943 913 944 964 CONECT 944 943 945 956 CONECT 945 944 946 948 CONECT 946 912 945 947 CONECT 947 946 CONECT 948 945 949 CONECT 949 948 950 954 955 CONECT 950 949 951 952 953 CONECT 951 950 CONECT 952 950 CONECT 953 950 CONECT 954 949 CONECT 955 949 CONECT 956 944 957 CONECT 957 956 958 962 963 CONECT 958 957 959 960 961 CONECT 959 958 CONECT 960 958 CONECT 961 958 CONECT 962 957 CONECT 963 957 CONECT 964 943 CONECT 965 911 CONECT 966 910 967 969 CONECT 967 907 966 968 CONECT 968 967 CONECT 969 966 CONECT 970 909 CONECT 971 908 CONECT 972 907 MASTER 0 0 0 0 0 0 0 0 971 1 70 7 END
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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
4zyc
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase, p53-Mdm2
Ligand Name
4SS
EC.Number
E.C.6.3.2.-
Resolution
1.95(Å)
Affinity (Kd/Ki/IC50)
IC50=0.38uM
Release Year
2015
Protein/NA Sequence
Check fasta file
Primary Reference
(2015) Bioorg.Med.Chem.Lett. Vol. 25: pp. 3621-3625
Ligand Properties
Formula
C
2
8
H
2
8
ClN
5
O
4
Molecular Weight
534.006
Exact Mass
533.183
No. of atoms
66
No. of bonds
70
Polar Surface Area
102.46
LOGP Value
4.94 (
Computed with XLOGP3
)
5.28 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 9
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 5
Canonical SMILES
CCOc1cc2c(cc1OCC)CC(=O)N([C@H]2c1ccc(cc1)Cl)c1ccc(cc1OCc1[nH]nnn1)C
InChI String
InChI=1S/C28H28ClN5O4/c1-4-36-24-13-19-14-27(35)34(22-11-6-17(3)12-23(22)38-16-26-30-32-33-31-26)28(18-7-9-20(29)10-8-18)21(19)15-25(24)37-5-2/h6-13,15,28H,4-5,14,16H2,1-3H3,(H,30,31,32,33)/t28-/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
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