Browse entries in the PDBbind-CN Database
HEADER 5HMK_COMPLEX COMPND 5HMK_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 86 THR LEU VAL ARG PRO LYS PRO LEU LEU LEU LYS LEU LEU SEQRES 2 A 86 LYS SER VAL GLY ALA GLN LYS ASP THR TYR THR MET LYS SEQRES 3 A 86 GLU VAL LEU TYR TYR LEU GLY GLN TYR ILE MET THR LYS SEQRES 4 A 86 ARG LEU TYR ASP GLU LYS GLN GLN HIS ILE VAL HIS CYS SEQRES 5 A 86 SER ASN ASP LEU LEU GLY ASP LEU PHE GLY VAL PRO SER SEQRES 6 A 86 PHE SER VAL LYS GLU HIS ARG LYS ILE TYR THR MET ILE SEQRES 7 A 86 TYR ARG ASN LEU VAL VAL VAL ASN HET UNN A 105 88 ATOM 1 N THR A 26 10.211 -9.700 31.190 1.00 64.79 N ATOM 2 CA THR A 26 10.483 -8.771 32.298 1.00 64.97 C ATOM 3 C THR A 26 9.618 -7.504 32.206 1.00 68.30 C ATOM 4 O THR A 26 9.557 -6.874 31.145 1.00 68.02 O ATOM 5 CB THR A 26 11.997 -8.441 32.398 1.00 70.79 C ATOM 6 OG1 THR A 26 12.724 -9.650 32.624 1.00 68.53 O ATOM 7 CG2 THR A 26 12.330 -7.420 33.517 1.00 66.09 C ATOM 8 HG1 THR A 26 13.690 -9.445 32.689 1.00 0.00 H ATOM 9 HN3 THR A 26 10.416 -9.229 30.286 1.00 0.00 H ATOM 10 HN2 THR A 26 9.211 -9.984 31.215 1.00 0.00 H ATOM 11 HN1 THR A 26 10.814 -10.541 31.289 1.00 0.00 H ATOM 12 N LEU A 27 8.953 -7.165 33.325 1.00 64.54 N ATOM 13 CA LEU A 27 8.117 -5.982 33.516 1.00 65.20 C ATOM 14 C LEU A 27 8.924 -4.930 34.304 1.00 68.49 C ATOM 15 O LEU A 27 9.461 -5.226 35.377 1.00 68.59 O ATOM 16 CB LEU A 27 6.809 -6.316 34.259 1.00 66.67 C ATOM 17 CG LEU A 27 5.773 -7.155 33.515 1.00 72.60 C ATOM 18 CD1 LEU A 27 4.702 -7.637 34.463 1.00 75.07 C ATOM 19 CD2 LEU A 27 5.130 -6.377 32.380 1.00 74.54 C ATOM 20 H LEU A 27 9.043 -7.810 34.136 1.00 0.00 H ATOM 21 N VAL A 28 9.044 -3.731 33.731 1.00 62.60 N ATOM 22 CA VAL A 28 9.800 -2.601 34.280 1.00 62.72 C ATOM 23 C VAL A 28 8.902 -1.368 34.477 1.00 67.51 C ATOM 24 O VAL A 28 7.956 -1.148 33.709 1.00 67.50 O ATOM 25 CB VAL A 28 11.086 -2.279 33.445 1.00 65.31 C ATOM 26 CG1 VAL A 28 12.046 -3.473 33.412 1.00 64.79 C ATOM 27 CG2 VAL A 28 10.735 -1.843 32.022 1.00 64.35 C ATOM 28 H VAL A 28 8.562 -3.586 32.821 1.00 0.00 H ATOM 29 N ARG A 29 9.206 -0.580 35.510 1.00 64.79 N ATOM 30 CA ARG A 29 8.516 0.664 35.880 1.00 64.63 C ATOM 31 C ARG A 29 9.531 1.799 35.710 1.00 66.01 C ATOM 32 O ARG A 29 10.396 1.959 36.580 1.00 64.81 O ATOM 33 CB ARG A 29 8.035 0.593 37.350 1.00 65.87 C ATOM 34 CG ARG A 29 7.119 1.731 37.798 1.00 73.76 C ATOM 35 CD ARG A 29 6.759 1.618 39.273 1.00 84.97 C ATOM 36 NE ARG A 29 5.793 0.545 39.525 1.00 95.95 N ATOM 37 CZ ARG A 29 5.490 0.059 40.728 1.00114.82 C ATOM 38 NH1 ARG A 29 6.093 0.529 41.816 1.00 93.21 N ATOM 39 NH2 ARG A 29 4.606 -0.925 40.850 1.00109.40 N ATOM 40 HE ARG A 29 5.308 0.132 38.703 1.00 0.00 H ATOM 41 HH12 ARG A 29 5.851 0.145 42.752 1.00 0.00 H ATOM 42 HH11 ARG A 29 6.806 1.281 41.731 1.00 0.00 H ATOM 43 HH22 ARG A 29 4.373 -1.301 41.791 1.00 0.00 H ATOM 44 HH21 ARG A 29 4.147 -1.319 40.004 1.00 0.00 H ATOM 45 H ARG A 29 10.005 -0.873 36.108 1.00 0.00 H ATOM 46 N PRO A 30 9.483 2.567 34.593 1.00 61.82 N ATOM 47 CA PRO A 30 10.437 3.674 34.422 1.00 61.44 C ATOM 48 C PRO A 30 10.337 4.696 35.543 1.00 66.27 C ATOM 49 O PRO A 30 9.236 5.025 36.007 1.00 65.60 O ATOM 50 CB PRO A 30 10.014 4.306 33.093 1.00 62.74 C ATOM 51 CG PRO A 30 9.330 3.204 32.364 1.00 66.82 C ATOM 52 CD PRO A 30 8.561 2.498 33.445 1.00 63.19 C ATOM 53 N LYS A 31 11.508 5.178 35.983 1.00 63.25 N ATOM 54 CA LYS A 31 11.627 6.202 37.003 1.00 65.04 C ATOM 55 C LYS A 31 11.062 7.531 36.422 1.00 70.14 C ATOM 56 O LYS A 31 10.979 7.660 35.193 1.00 70.05 O ATOM 57 CB LYS A 31 13.086 6.306 37.493 1.00 67.99 C ATOM 58 CG LYS A 31 13.563 5.054 38.229 1.00 64.52 C ATOM 59 CD LYS A 31 14.997 5.176 38.736 1.00 69.18 C ATOM 60 CE LYS A 31 15.356 3.977 39.588 1.00 70.60 C ATOM 61 NZ LYS A 31 16.820 3.836 39.776 1.00 70.77 N ATOM 62 HZ1 LYS A 31 17.278 3.721 38.849 1.00 0.00 H ATOM 63 HZ2 LYS A 31 17.192 4.687 40.245 1.00 0.00 H ATOM 64 HZ3 LYS A 31 17.014 3.001 40.366 1.00 0.00 H ATOM 65 H LYS A 31 12.382 4.795 35.569 1.00 0.00 H ATOM 66 N PRO A 32 10.571 8.467 37.273 1.00 67.43 N ATOM 67 CA PRO A 32 9.903 9.686 36.757 1.00 67.78 C ATOM 68 C PRO A 32 10.468 10.400 35.510 1.00 72.14 C ATOM 69 O PRO A 32 9.670 10.816 34.668 1.00 71.60 O ATOM 70 CB PRO A 32 9.935 10.655 37.948 1.00 70.78 C ATOM 71 CG PRO A 32 10.399 9.862 39.114 1.00 75.19 C ATOM 72 CD PRO A 32 10.522 8.429 38.750 1.00 68.98 C ATOM 73 N LEU A 33 11.793 10.628 35.430 1.00 67.70 N ATOM 74 CA LEU A 33 12.396 11.330 34.296 1.00 66.19 C ATOM 75 C LEU A 33 12.354 10.507 33.014 1.00 68.50 C ATOM 76 O LEU A 33 12.101 11.067 31.944 1.00 67.90 O ATOM 77 CB LEU A 33 13.822 11.807 34.611 1.00 66.37 C ATOM 78 CG LEU A 33 13.989 12.964 35.618 1.00 71.82 C ATOM 79 CD1 LEU A 33 15.444 13.301 35.811 1.00 71.11 C ATOM 80 CD2 LEU A 33 13.222 14.214 35.187 1.00 74.67 C ATOM 81 H LEU A 33 12.408 10.294 36.199 1.00 0.00 H ATOM 82 N LEU A 34 12.582 9.180 33.114 1.00 64.14 N ATOM 83 CA LEU A 34 12.504 8.303 31.953 1.00 63.03 C ATOM 84 C LEU A 34 11.033 8.176 31.544 1.00 69.30 C ATOM 85 O LEU A 34 10.728 8.264 30.356 1.00 69.22 O ATOM 86 CB LEU A 34 13.165 6.924 32.204 1.00 61.73 C ATOM 87 CG LEU A 34 13.077 5.896 31.052 1.00 64.48 C ATOM 88 CD1 LEU A 34 13.858 6.353 29.820 1.00 65.25 C ATOM 89 CD2 LEU A 34 13.562 4.529 31.488 1.00 62.44 C ATOM 90 H LEU A 34 12.819 8.774 34.042 1.00 0.00 H ATOM 91 N LEU A 35 10.126 8.081 32.540 1.00 67.51 N ATOM 92 CA LEU A 35 8.681 8.003 32.323 1.00 67.91 C ATOM 93 C LEU A 35 8.189 9.209 31.536 1.00 73.21 C ATOM 94 O LEU A 35 7.471 9.028 30.551 1.00 72.21 O ATOM 95 CB LEU A 35 7.914 7.896 33.658 1.00 68.93 C ATOM 96 CG LEU A 35 6.439 7.443 33.569 1.00 73.65 C ATOM 97 CD1 LEU A 35 6.267 6.176 32.692 1.00 71.40 C ATOM 98 CD2 LEU A 35 5.852 7.223 34.953 1.00 76.08 C ATOM 99 H LEU A 35 10.475 8.062 33.519 1.00 0.00 H ATOM 100 N LYS A 36 8.612 10.428 31.941 1.00 70.70 N ATOM 101 CA LYS A 36 8.217 11.657 31.279 1.00 71.79 C ATOM 102 C LYS A 36 8.687 11.659 29.809 1.00 76.48 C ATOM 103 O LYS A 36 7.873 11.921 28.920 1.00 77.54 O ATOM 104 CB LYS A 36 8.640 12.913 32.096 1.00 75.81 C ATOM 105 CG LYS A 36 9.958 13.612 31.745 1.00 83.85 C ATOM 106 CD LYS A 36 10.302 14.703 32.758 1.00 97.76 C ATOM 107 CE LYS A 36 10.927 15.917 32.106 1.00112.03 C ATOM 108 NZ LYS A 36 11.400 16.911 33.106 1.00119.52 N ATOM 109 HZ1 LYS A 36 10.595 17.231 33.682 1.00 0.00 H ATOM 110 HZ2 LYS A 36 12.114 16.470 33.720 1.00 0.00 H ATOM 111 HZ3 LYS A 36 11.820 17.724 32.613 1.00 0.00 H ATOM 112 H LYS A 36 9.248 10.487 32.762 1.00 0.00 H ATOM 113 N LEU A 37 9.947 11.248 29.559 1.00 72.40 N ATOM 114 CA LEU A 37 10.567 11.169 28.230 1.00 71.61 C ATOM 115 C LEU A 37 9.804 10.225 27.292 1.00 74.67 C ATOM 116 O LEU A 37 9.573 10.568 26.134 1.00 75.69 O ATOM 117 CB LEU A 37 12.023 10.710 28.401 1.00 71.13 C ATOM 118 CG LEU A 37 12.956 10.909 27.221 1.00 75.84 C ATOM 119 CD1 LEU A 37 14.209 11.647 27.640 1.00 77.29 C ATOM 120 CD2 LEU A 37 13.305 9.592 26.585 1.00 76.18 C ATOM 121 H LEU A 37 10.527 10.964 30.374 1.00 0.00 H ATOM 122 N LEU A 38 9.412 9.046 27.803 1.00 69.27 N ATOM 123 CA LEU A 38 8.667 8.011 27.091 1.00 67.35 C ATOM 124 C LEU A 38 7.217 8.499 26.847 1.00 72.67 C ATOM 125 O LEU A 38 6.743 8.450 25.706 1.00 71.54 O ATOM 126 CB LEU A 38 8.688 6.715 27.929 1.00 66.44 C ATOM 127 CG LEU A 38 9.527 5.462 27.485 1.00 69.32 C ATOM 128 CD1 LEU A 38 10.874 5.819 26.817 1.00 67.99 C ATOM 129 CD2 LEU A 38 9.733 4.506 28.662 1.00 67.99 C ATOM 130 H LEU A 38 9.661 8.853 28.794 1.00 0.00 H ATOM 131 N LYS A 39 6.529 9.008 27.905 1.00 70.26 N ATOM 132 CA LYS A 39 5.148 9.512 27.788 1.00 71.38 C ATOM 133 C LYS A 39 5.012 10.666 26.788 1.00 74.91 C ATOM 134 O LYS A 39 3.976 10.781 26.125 1.00 74.70 O ATOM 135 CB LYS A 39 4.552 9.884 29.153 1.00 75.12 C ATOM 136 CG LYS A 39 4.115 8.679 29.987 1.00 84.34 C ATOM 137 CD LYS A 39 2.672 8.833 30.445 1.00 90.65 C ATOM 138 CE LYS A 39 2.195 7.712 31.333 1.00 88.96 C ATOM 139 NZ LYS A 39 2.650 7.880 32.729 1.00 97.45 N ATOM 140 HZ1 LYS A 39 3.690 7.895 32.754 1.00 0.00 H ATOM 141 HZ2 LYS A 39 2.280 8.775 33.108 1.00 0.00 H ATOM 142 HZ3 LYS A 39 2.300 7.088 33.304 1.00 0.00 H ATOM 143 H LYS A 39 6.996 9.043 28.834 1.00 0.00 H ATOM 144 N SER A 40 6.083 11.474 26.633 1.00 71.28 N ATOM 145 CA SER A 40 6.130 12.605 25.699 1.00 71.85 C ATOM 146 C SER A 40 6.076 12.183 24.210 1.00 75.04 C ATOM 147 O SER A 40 5.871 13.043 23.345 1.00 77.40 O ATOM 148 CB SER A 40 7.344 13.492 25.979 1.00 74.74 C ATOM 149 OG SER A 40 8.536 12.992 25.396 1.00 80.84 O ATOM 150 HG SER A 40 8.728 12.092 25.761 1.00 0.00 H ATOM 151 H SER A 40 6.926 11.283 27.211 1.00 0.00 H ATOM 152 N VAL A 41 6.255 10.888 23.905 1.00 68.24 N ATOM 153 CA VAL A 41 6.194 10.405 22.522 1.00 68.27 C ATOM 154 C VAL A 41 5.007 9.424 22.305 1.00 73.03 C ATOM 155 O VAL A 41 5.009 8.640 21.348 1.00 71.57 O ATOM 156 CB VAL A 41 7.538 9.864 21.950 1.00 71.34 C ATOM 157 CG1 VAL A 41 8.451 11.009 21.517 1.00 71.98 C ATOM 158 CG2 VAL A 41 8.251 8.913 22.913 1.00 69.81 C ATOM 159 H VAL A 41 6.442 10.209 24.670 1.00 0.00 H ATOM 160 N GLY A 42 3.990 9.520 23.170 1.00 71.47 N ATOM 161 CA GLY A 42 2.765 8.730 23.054 1.00 72.35 C ATOM 162 C GLY A 42 2.617 7.458 23.868 1.00 75.77 C ATOM 163 O GLY A 42 1.632 6.737 23.680 1.00 76.45 O ATOM 164 H GLY A 42 4.075 10.188 23.962 1.00 0.00 H ATOM 165 N ALA A 43 3.576 7.152 24.760 1.00 70.65 N ATOM 166 CA ALA A 43 3.480 5.965 25.611 1.00 70.14 C ATOM 167 C ALA A 43 2.428 6.278 26.700 1.00 75.78 C ATOM 168 O ALA A 43 2.491 7.337 27.322 1.00 75.33 O ATOM 169 CB ALA A 43 4.835 5.647 26.218 1.00 69.48 C ATOM 170 H ALA A 43 4.405 7.773 24.847 1.00 0.00 H ATOM 171 N GLN A 44 1.411 5.406 26.841 1.00 74.32 N ATOM 172 CA GLN A 44 0.247 5.614 27.718 1.00 76.72 C ATOM 173 C GLN A 44 0.334 5.028 29.136 1.00 79.53 C ATOM 174 O GLN A 44 -0.209 5.620 30.066 1.00 81.31 O ATOM 175 CB GLN A 44 -1.015 5.067 27.019 1.00 79.93 C ATOM 176 CG GLN A 44 -2.335 5.728 27.450 1.00104.38 C ATOM 177 CD GLN A 44 -2.678 7.003 26.702 1.00127.50 C ATOM 178 OE1 GLN A 44 -2.250 7.236 25.560 1.00122.36 O ATOM 179 NE2 GLN A 44 -3.518 7.832 27.313 1.00121.20 N ATOM 180 HE22 GLN A 44 -3.861 7.613 28.270 1.00 0.00 H ATOM 181 HE21 GLN A 44 -3.832 8.700 26.834 1.00 0.00 H ATOM 182 H GLN A 44 1.451 4.524 26.292 1.00 0.00 H ATOM 183 N LYS A 45 0.965 3.865 29.294 1.00 73.86 N ATOM 184 CA LYS A 45 1.026 3.148 30.575 1.00 73.13 C ATOM 185 C LYS A 45 2.197 3.545 31.501 1.00 73.67 C ATOM 186 O LYS A 45 2.951 4.474 31.204 1.00 71.26 O ATOM 187 CB LYS A 45 0.997 1.625 30.341 1.00 74.76 C ATOM 188 CG LYS A 45 1.827 1.116 29.169 1.00 81.92 C ATOM 189 CD LYS A 45 1.389 -0.295 28.822 1.00 89.40 C ATOM 190 CE LYS A 45 2.297 -0.972 27.837 1.00 88.52 C ATOM 191 NZ LYS A 45 2.464 -2.412 28.168 1.00 93.15 N ATOM 192 HZ1 LYS A 45 2.876 -2.502 29.119 1.00 0.00 H ATOM 193 HZ2 LYS A 45 1.536 -2.882 28.145 1.00 0.00 H ATOM 194 HZ3 LYS A 45 3.096 -2.856 27.471 1.00 0.00 H ATOM 195 H LYS A 45 1.438 3.444 28.469 1.00 0.00 H ATOM 196 N ASP A 46 2.296 2.862 32.655 1.00 70.66 N ATOM 197 CA ASP A 46 3.321 3.083 33.681 1.00 70.27 C ATOM 198 C ASP A 46 4.279 1.910 33.790 1.00 72.18 C ATOM 199 O ASP A 46 5.399 2.085 34.265 1.00 71.24 O ATOM 200 CB ASP A 46 2.666 3.353 35.041 1.00 74.41 C ATOM 201 CG ASP A 46 1.781 4.584 35.082 1.00 88.84 C ATOM 202 OD1 ASP A 46 2.230 5.660 34.616 1.00 89.18 O ATOM 203 OD2 ASP A 46 0.653 4.481 35.605 1.00 97.91 O ATOM 204 H ASP A 46 1.591 2.119 32.834 1.00 0.00 H ATOM 205 N THR A 47 3.824 0.708 33.368 1.00 67.58 N ATOM 206 CA THR A 47 4.577 -0.550 33.362 1.00 65.12 C ATOM 207 C THR A 47 4.825 -0.932 31.905 1.00 65.09 C ATOM 208 O THR A 47 3.911 -0.849 31.091 1.00 63.99 O ATOM 209 CB THR A 47 3.816 -1.630 34.169 1.00 70.15 C ATOM 210 OG1 THR A 47 3.664 -1.178 35.517 1.00 65.92 O ATOM 211 CG2 THR A 47 4.520 -2.995 34.171 1.00 67.16 C ATOM 212 HG1 THR A 47 3.178 -1.863 36.041 1.00 0.00 H ATOM 213 H THR A 47 2.847 0.673 33.014 1.00 0.00 H ATOM 214 N TYR A 48 6.067 -1.323 31.586 1.00 60.32 N ATOM 215 CA TYR A 48 6.513 -1.693 30.241 1.00 59.42 C ATOM 216 C TYR A 48 7.365 -2.956 30.250 1.00 62.46 C ATOM 217 O TYR A 48 7.748 -3.452 31.306 1.00 62.14 O ATOM 218 CB TYR A 48 7.365 -0.545 29.644 1.00 60.45 C ATOM 219 CG TYR A 48 6.629 0.767 29.489 1.00 62.67 C ATOM 220 CD1 TYR A 48 6.548 1.674 30.543 1.00 65.43 C ATOM 221 CD2 TYR A 48 6.023 1.108 28.284 1.00 63.44 C ATOM 222 CE1 TYR A 48 5.844 2.870 30.416 1.00 66.77 C ATOM 223 CE2 TYR A 48 5.334 2.312 28.136 1.00 65.36 C ATOM 224 CZ TYR A 48 5.246 3.190 29.205 1.00 70.65 C ATOM 225 OH TYR A 48 4.559 4.368 29.065 1.00 66.28 O ATOM 226 HH TYR A 48 4.594 4.872 29.916 1.00 0.00 H ATOM 227 H TYR A 48 6.768 -1.367 32.353 1.00 0.00 H ATOM 228 N THR A 49 7.651 -3.479 29.061 1.00 58.57 N ATOM 229 CA THR A 49 8.561 -4.604 28.860 1.00 57.13 C ATOM 230 C THR A 49 9.826 -3.904 28.356 1.00 60.65 C ATOM 231 O THR A 49 9.726 -2.732 27.966 1.00 63.55 O ATOM 232 CB THR A 49 8.018 -5.580 27.808 1.00 62.42 C ATOM 233 OG1 THR A 49 7.859 -4.884 26.583 1.00 56.28 O ATOM 234 CG2 THR A 49 6.707 -6.239 28.211 1.00 61.64 C ATOM 235 HG1 THR A 49 7.509 -5.504 25.895 1.00 0.00 H ATOM 236 H THR A 49 7.199 -3.061 28.223 1.00 0.00 H ATOM 237 N MET A 50 10.994 -4.571 28.338 1.00 54.35 N ATOM 238 CA MET A 50 12.209 -3.919 27.835 1.00 53.92 C ATOM 239 C MET A 50 12.105 -3.525 26.346 1.00 58.89 C ATOM 240 O MET A 50 12.646 -2.494 25.947 1.00 58.88 O ATOM 241 CB MET A 50 13.461 -4.744 28.118 1.00 56.12 C ATOM 242 CG MET A 50 13.939 -4.641 29.571 1.00 60.18 C ATOM 243 SD MET A 50 14.519 -3.021 30.139 1.00 64.33 S ATOM 244 CE MET A 50 15.873 -2.739 29.005 1.00 60.79 C ATOM 245 H MET A 50 11.036 -5.552 28.682 1.00 0.00 H ATOM 246 N LYS A 51 11.346 -4.302 25.553 1.00 55.72 N ATOM 247 CA LYS A 51 11.106 -4.030 24.127 1.00 54.78 C ATOM 248 C LYS A 51 10.236 -2.801 23.937 1.00 55.06 C ATOM 249 O LYS A 51 10.396 -2.090 22.945 1.00 54.23 O ATOM 250 CB LYS A 51 10.511 -5.266 23.419 1.00 57.56 C ATOM 251 CG LYS A 51 11.568 -6.103 22.701 1.00 73.90 C ATOM 252 CD LYS A 51 11.623 -7.560 23.166 1.00 85.98 C ATOM 253 CE LYS A 51 10.775 -8.507 22.341 1.00100.46 C ATOM 254 NZ LYS A 51 10.909 -9.921 22.798 1.00111.58 N ATOM 255 HZ1 LYS A 51 11.902 -10.218 22.715 1.00 0.00 H ATOM 256 HZ2 LYS A 51 10.606 -9.994 23.790 1.00 0.00 H ATOM 257 HZ3 LYS A 51 10.312 -10.533 22.206 1.00 0.00 H ATOM 258 H LYS A 51 10.903 -5.144 25.972 1.00 0.00 H ATOM 259 N GLU A 52 9.341 -2.515 24.891 1.00 53.52 N ATOM 260 CA GLU A 52 8.495 -1.297 24.815 1.00 54.71 C ATOM 261 C GLU A 52 9.311 -0.026 25.103 1.00 59.84 C ATOM 262 O GLU A 52 9.207 0.953 24.352 1.00 59.66 O ATOM 263 CB GLU A 52 7.247 -1.393 25.698 1.00 56.60 C ATOM 264 CG GLU A 52 6.217 -2.353 25.121 1.00 66.87 C ATOM 265 CD GLU A 52 5.037 -2.710 26.002 1.00 82.91 C ATOM 266 OE1 GLU A 52 5.109 -2.488 27.234 1.00 65.58 O ATOM 267 OE2 GLU A 52 4.043 -3.239 25.454 1.00 78.63 O ATOM 268 H GLU A 52 9.236 -3.159 25.701 1.00 0.00 H ATOM 269 N VAL A 53 10.182 -0.080 26.138 1.00 57.65 N ATOM 270 CA VAL A 53 11.084 1.022 26.508 1.00 57.69 C ATOM 271 C VAL A 53 11.981 1.328 25.291 1.00 60.00 C ATOM 272 O VAL A 53 12.035 2.471 24.874 1.00 60.71 O ATOM 273 CB VAL A 53 11.907 0.690 27.782 1.00 62.31 C ATOM 274 CG1 VAL A 53 12.829 1.841 28.159 1.00 62.64 C ATOM 275 CG2 VAL A 53 10.995 0.343 28.955 1.00 62.74 C ATOM 276 H VAL A 53 10.216 -0.951 26.705 1.00 0.00 H ATOM 277 N LEU A 54 12.596 0.295 24.673 1.00 55.51 N ATOM 278 CA LEU A 54 13.438 0.437 23.475 1.00 53.72 C ATOM 279 C LEU A 54 12.690 1.098 22.314 1.00 56.49 C ATOM 280 O LEU A 54 13.234 2.004 21.689 1.00 54.84 O ATOM 281 CB LEU A 54 14.025 -0.905 23.032 1.00 53.12 C ATOM 282 CG LEU A 54 15.045 -1.563 23.967 1.00 57.65 C ATOM 283 CD1 LEU A 54 15.222 -3.025 23.623 1.00 56.43 C ATOM 284 CD2 LEU A 54 16.390 -0.842 23.927 1.00 61.10 C ATOM 285 H LEU A 54 12.466 -0.658 25.068 1.00 0.00 H ATOM 286 N TYR A 55 11.437 0.664 22.053 1.00 53.76 N ATOM 287 CA TYR A 55 10.586 1.210 20.996 1.00 53.32 C ATOM 288 C TYR A 55 10.334 2.683 21.222 1.00 59.14 C ATOM 289 O TYR A 55 10.667 3.485 20.360 1.00 58.02 O ATOM 290 CB TYR A 55 9.242 0.455 20.880 1.00 53.69 C ATOM 291 CG TYR A 55 8.325 1.089 19.862 1.00 53.35 C ATOM 292 CD1 TYR A 55 8.694 1.173 18.524 1.00 54.50 C ATOM 293 CD2 TYR A 55 7.137 1.698 20.249 1.00 54.63 C ATOM 294 CE1 TYR A 55 7.914 1.863 17.598 1.00 54.89 C ATOM 295 CE2 TYR A 55 6.331 2.367 19.323 1.00 56.64 C ATOM 296 CZ TYR A 55 6.723 2.441 17.996 1.00 60.89 C ATOM 297 OH TYR A 55 5.946 3.086 17.067 1.00 59.10 O ATOM 298 HH TYR A 55 6.384 3.036 16.180 1.00 0.00 H ATOM 299 H TYR A 55 11.055 -0.105 22.639 1.00 0.00 H ATOM 300 N TYR A 56 9.795 3.040 22.410 1.00 57.52 N ATOM 301 CA TYR A 56 9.453 4.405 22.759 1.00 57.57 C ATOM 302 C TYR A 56 10.675 5.297 22.851 1.00 61.31 C ATOM 303 O TYR A 56 10.594 6.433 22.394 1.00 63.95 O ATOM 304 CB TYR A 56 8.558 4.459 23.997 1.00 58.99 C ATOM 305 CG TYR A 56 7.171 3.936 23.675 1.00 59.98 C ATOM 306 CD1 TYR A 56 6.382 4.543 22.696 1.00 61.66 C ATOM 307 CD2 TYR A 56 6.673 2.798 24.299 1.00 60.34 C ATOM 308 CE1 TYR A 56 5.124 4.043 22.369 1.00 61.47 C ATOM 309 CE2 TYR A 56 5.412 2.294 23.986 1.00 61.83 C ATOM 310 CZ TYR A 56 4.637 2.927 23.029 1.00 69.75 C ATOM 311 OH TYR A 56 3.404 2.415 22.718 1.00 74.84 O ATOM 312 HH TYR A 56 2.980 2.978 22.022 1.00 0.00 H ATOM 313 H TYR A 56 9.616 2.294 23.112 1.00 0.00 H ATOM 314 N LEU A 57 11.827 4.757 23.281 1.00 54.85 N ATOM 315 CA LEU A 57 13.095 5.485 23.277 1.00 54.03 C ATOM 316 C LEU A 57 13.511 5.779 21.828 1.00 57.26 C ATOM 317 O LEU A 57 14.028 6.858 21.540 1.00 56.37 O ATOM 318 CB LEU A 57 14.189 4.678 24.004 1.00 53.36 C ATOM 319 CG LEU A 57 14.309 4.876 25.525 1.00 56.72 C ATOM 320 CD1 LEU A 57 15.227 3.850 26.130 1.00 56.08 C ATOM 321 CD2 LEU A 57 14.856 6.244 25.868 1.00 60.10 C ATOM 322 H LEU A 57 11.817 3.778 23.632 1.00 0.00 H ATOM 323 N GLY A 58 13.244 4.822 20.929 1.00 54.35 N ATOM 324 CA GLY A 58 13.495 4.961 19.504 1.00 53.90 C ATOM 325 C GLY A 58 12.625 6.040 18.890 1.00 58.94 C ATOM 326 O GLY A 58 13.136 6.865 18.135 1.00 61.76 O ATOM 327 H GLY A 58 12.834 3.929 21.270 1.00 0.00 H ATOM 328 N GLN A 59 11.310 6.083 19.234 1.00 53.72 N ATOM 329 CA GLN A 59 10.388 7.125 18.745 1.00 54.11 C ATOM 330 C GLN A 59 10.917 8.490 19.161 1.00 61.31 C ATOM 331 O GLN A 59 10.940 9.414 18.340 1.00 62.93 O ATOM 332 CB GLN A 59 8.958 6.941 19.287 1.00 55.16 C ATOM 333 CG GLN A 59 8.219 5.687 18.803 1.00 59.26 C ATOM 334 CD GLN A 59 8.052 5.684 17.310 1.00 70.98 C ATOM 335 OE1 GLN A 59 7.250 6.434 16.748 1.00 64.86 O ATOM 336 NE2 GLN A 59 8.858 4.883 16.634 1.00 66.02 N ATOM 337 HE22 GLN A 59 9.522 4.264 17.142 1.00 0.00 H ATOM 338 HE21 GLN A 59 8.828 4.872 15.594 1.00 0.00 H ATOM 339 H GLN A 59 10.938 5.349 19.870 1.00 0.00 H ATOM 340 N TYR A 60 11.401 8.593 20.422 1.00 57.18 N ATOM 341 CA TYR A 60 11.985 9.809 20.983 1.00 56.83 C ATOM 342 C TYR A 60 13.181 10.304 20.158 1.00 61.24 C ATOM 343 O TYR A 60 13.233 11.485 19.824 1.00 61.23 O ATOM 344 CB TYR A 60 12.373 9.592 22.451 1.00 56.27 C ATOM 345 CG TYR A 60 12.828 10.861 23.139 1.00 57.89 C ATOM 346 CD1 TYR A 60 11.906 11.767 23.656 1.00 59.84 C ATOM 347 CD2 TYR A 60 14.182 11.155 23.276 1.00 58.77 C ATOM 348 CE1 TYR A 60 12.322 12.925 24.313 1.00 60.46 C ATOM 349 CE2 TYR A 60 14.608 12.317 23.912 1.00 61.50 C ATOM 350 CZ TYR A 60 13.675 13.199 24.432 1.00 67.43 C ATOM 351 OH TYR A 60 14.098 14.341 25.060 1.00 72.03 O ATOM 352 HH TYR A 60 14.624 14.890 24.426 1.00 0.00 H ATOM 353 H TYR A 60 11.354 7.751 21.031 1.00 0.00 H ATOM 354 N ILE A 61 14.139 9.396 19.851 1.00 58.25 N ATOM 355 CA ILE A 61 15.338 9.662 19.047 1.00 57.51 C ATOM 356 C ILE A 61 14.940 10.152 17.656 1.00 62.43 C ATOM 357 O ILE A 61 15.495 11.137 17.169 1.00 64.11 O ATOM 358 CB ILE A 61 16.280 8.418 19.008 1.00 58.63 C ATOM 359 CG1 ILE A 61 17.005 8.259 20.371 1.00 59.17 C ATOM 360 CG2 ILE A 61 17.299 8.504 17.873 1.00 56.85 C ATOM 361 CD1 ILE A 61 17.641 6.889 20.651 1.00 59.20 C ATOM 362 H ILE A 61 14.014 8.430 20.215 1.00 0.00 H ATOM 363 N MET A 62 13.952 9.484 17.051 1.00 57.66 N ATOM 364 CA MET A 62 13.458 9.770 15.718 1.00 57.31 C ATOM 365 C MET A 62 12.756 11.116 15.603 1.00 64.71 C ATOM 366 O MET A 62 13.077 11.854 14.681 1.00 66.64 O ATOM 367 CB MET A 62 12.572 8.622 15.200 1.00 58.06 C ATOM 368 CG MET A 62 13.334 7.316 14.943 1.00 58.85 C ATOM 369 SD MET A 62 14.709 7.489 13.782 1.00 61.18 S ATOM 370 CE MET A 62 13.849 7.370 12.185 1.00 58.02 C ATOM 371 H MET A 62 13.506 8.703 17.574 1.00 0.00 H ATOM 372 N THR A 63 11.799 11.429 16.498 1.00 63.69 N ATOM 373 CA THR A 63 11.049 12.699 16.496 1.00 66.36 C ATOM 374 C THR A 63 11.976 13.899 16.758 1.00 71.95 C ATOM 375 O THR A 63 11.978 14.839 15.987 1.00 74.25 O ATOM 376 CB THR A 63 9.886 12.661 17.508 1.00 81.03 C ATOM 377 OG1 THR A 63 10.406 12.417 18.814 1.00 83.94 O ATOM 378 CG2 THR A 63 8.830 11.622 17.162 1.00 80.56 C ATOM 379 HG1 THR A 63 10.882 11.549 18.822 1.00 0.00 H ATOM 380 H THR A 63 11.575 10.732 17.236 1.00 0.00 H ATOM 381 N LYS A 64 12.799 13.830 17.806 1.00 68.02 N ATOM 382 CA LYS A 64 13.752 14.878 18.172 1.00 67.63 C ATOM 383 C LYS A 64 14.975 14.893 17.246 1.00 70.68 C ATOM 384 O LYS A 64 15.783 15.812 17.336 1.00 73.38 O ATOM 385 CB LYS A 64 14.186 14.700 19.636 1.00 67.99 C ATOM 386 CG LYS A 64 14.153 15.979 20.437 1.00 84.01 C ATOM 387 CD LYS A 64 13.689 15.733 21.855 1.00 86.91 C ATOM 388 CE LYS A 64 13.522 17.034 22.600 1.00 90.49 C ATOM 389 NZ LYS A 64 13.060 16.814 24.001 1.00 94.47 N ATOM 390 HZ1 LYS A 64 12.143 16.323 23.989 1.00 0.00 H ATOM 391 HZ2 LYS A 64 13.759 16.234 24.508 1.00 0.00 H ATOM 392 HZ3 LYS A 64 12.957 17.732 24.479 1.00 0.00 H ATOM 393 H LYS A 64 12.761 12.977 18.400 1.00 0.00 H ATOM 394 N ARG A 65 15.115 13.878 16.375 1.00 65.23 N ATOM 395 CA ARG A 65 16.217 13.707 15.417 1.00 65.00 C ATOM 396 C ARG A 65 17.589 13.706 16.122 1.00 68.65 C ATOM 397 O ARG A 65 18.474 14.487 15.768 1.00 69.40 O ATOM 398 CB ARG A 65 16.122 14.734 14.260 1.00 64.37 C ATOM 399 CG ARG A 65 15.006 14.445 13.268 1.00 76.28 C ATOM 400 CD ARG A 65 14.461 15.729 12.668 1.00 99.56 C ATOM 401 NE ARG A 65 14.843 15.907 11.267 1.00111.30 N ATOM 402 CZ ARG A 65 15.027 17.090 10.681 1.00125.56 C ATOM 403 NH1 ARG A 65 14.896 18.214 11.378 1.00114.59 N ATOM 404 NH2 ARG A 65 15.359 17.157 9.397 1.00106.67 N ATOM 405 HE ARG A 65 14.980 15.053 10.689 1.00 0.00 H ATOM 406 HH12 ARG A 65 15.041 19.133 10.914 1.00 0.00 H ATOM 407 HH11 ARG A 65 14.648 18.174 12.387 1.00 0.00 H ATOM 408 HH22 ARG A 65 15.501 18.082 8.944 1.00 0.00 H ATOM 409 HH21 ARG A 65 15.477 16.284 8.844 1.00 0.00 H ATOM 410 H ARG A 65 14.376 13.147 16.380 1.00 0.00 H ATOM 411 N LEU A 66 17.759 12.817 17.129 1.00 64.45 N ATOM 412 CA LEU A 66 18.992 12.741 17.940 1.00 63.78 C ATOM 413 C LEU A 66 20.058 11.854 17.303 1.00 67.57 C ATOM 414 O LEU A 66 20.558 10.921 17.924 1.00 67.08 O ATOM 415 CB LEU A 66 18.699 12.341 19.412 1.00 62.44 C ATOM 416 CG LEU A 66 17.717 13.245 20.185 1.00 66.33 C ATOM 417 CD1 LEU A 66 17.396 12.668 21.542 1.00 64.87 C ATOM 418 CD2 LEU A 66 18.216 14.690 20.285 1.00 68.16 C ATOM 419 H LEU A 66 16.985 12.156 17.342 1.00 0.00 H ATOM 420 N TYR A 67 20.401 12.165 16.048 1.00 64.83 N ATOM 421 CA TYR A 67 21.369 11.429 15.237 1.00 64.94 C ATOM 422 C TYR A 67 21.792 12.287 14.038 1.00 73.24 C ATOM 423 O TYR A 67 21.184 13.321 13.780 1.00 73.74 O ATOM 424 CB TYR A 67 20.763 10.078 14.763 1.00 63.41 C ATOM 425 CG TYR A 67 19.528 10.221 13.899 1.00 62.99 C ATOM 426 CD1 TYR A 67 18.262 10.347 14.468 1.00 63.61 C ATOM 427 CD2 TYR A 67 19.617 10.168 12.507 1.00 64.40 C ATOM 428 CE1 TYR A 67 17.120 10.474 13.674 1.00 65.23 C ATOM 429 CE2 TYR A 67 18.485 10.295 11.702 1.00 65.18 C ATOM 430 CZ TYR A 67 17.240 10.455 12.288 1.00 70.34 C ATOM 431 OH TYR A 67 16.132 10.578 11.486 1.00 63.93 O ATOM 432 HH TYR A 67 15.327 10.684 12.052 1.00 0.00 H ATOM 433 H TYR A 67 19.944 12.994 15.616 1.00 0.00 H ATOM 434 N ASP A 68 22.823 11.848 13.313 1.00 73.01 N ATOM 435 CA ASP A 68 23.335 12.531 12.133 1.00 75.73 C ATOM 436 C ASP A 68 23.135 11.668 10.912 1.00 80.86 C ATOM 437 O ASP A 68 23.265 10.443 11.010 1.00 79.86 O ATOM 438 CB ASP A 68 24.825 12.859 12.310 1.00 79.90 C ATOM 439 CG ASP A 68 25.062 14.195 12.981 1.00 91.52 C ATOM 440 OD1 ASP A 68 25.069 15.219 12.268 1.00 96.16 O ATOM 441 OD2 ASP A 68 25.194 14.221 14.222 1.00 91.91 O ATOM 442 H ASP A 68 23.288 10.966 13.608 1.00 0.00 H ATOM 443 N GLU A 69 22.816 12.300 9.759 1.00 79.38 N ATOM 444 CA GLU A 69 22.611 11.627 8.468 1.00 80.35 C ATOM 445 C GLU A 69 23.898 10.888 8.067 1.00 85.26 C ATOM 446 O GLU A 69 23.837 9.772 7.535 1.00 83.36 O ATOM 447 CB GLU A 69 22.217 12.656 7.384 1.00 83.58 C ATOM 448 CG GLU A 69 20.900 12.369 6.678 1.00 97.22 C ATOM 449 CD GLU A 69 19.663 12.412 7.555 1.00124.55 C ATOM 450 OE1 GLU A 69 19.197 11.328 7.978 1.00118.38 O ATOM 451 OE2 GLU A 69 19.169 13.530 7.835 1.00121.98 O ATOM 452 H GLU A 69 22.708 13.334 9.788 1.00 0.00 H ATOM 453 N LYS A 70 25.060 11.518 8.390 1.00 84.26 N ATOM 454 CA LYS A 70 26.434 11.052 8.170 1.00 86.04 C ATOM 455 C LYS A 70 26.665 9.648 8.749 1.00 88.89 C ATOM 456 O LYS A 70 27.102 8.757 8.018 1.00 89.42 O ATOM 457 CB LYS A 70 27.442 12.046 8.786 1.00 90.50 C ATOM 458 CG LYS A 70 27.425 13.440 8.166 1.00112.33 C ATOM 459 CD LYS A 70 28.236 14.428 8.997 1.00125.69 C ATOM 460 CE LYS A 70 27.365 15.392 9.765 1.00136.70 C ATOM 461 NZ LYS A 70 28.173 16.331 10.586 1.00147.37 N ATOM 462 HZ1 LYS A 70 28.743 15.791 11.268 1.00 0.00 H ATOM 463 HZ2 LYS A 70 28.801 16.880 9.965 1.00 0.00 H ATOM 464 HZ3 LYS A 70 27.538 16.976 11.098 1.00 0.00 H ATOM 465 H LYS A 70 24.962 12.445 8.850 1.00 0.00 H ATOM 466 N GLN A 71 26.356 9.464 10.051 1.00 83.56 N ATOM 467 CA GLN A 71 26.494 8.205 10.786 1.00 82.58 C ATOM 468 C GLN A 71 25.159 7.840 11.445 1.00 83.56 C ATOM 469 O GLN A 71 24.845 8.329 12.534 1.00 82.06 O ATOM 470 CB GLN A 71 27.612 8.303 11.845 1.00 84.70 C ATOM 471 CG GLN A 71 29.032 8.268 11.290 1.00100.67 C ATOM 472 CD GLN A 71 30.059 8.141 12.392 1.00121.61 C ATOM 473 OE1 GLN A 71 30.106 8.937 13.341 1.00114.55 O ATOM 474 NE2 GLN A 71 30.920 7.138 12.282 1.00117.62 N ATOM 475 HE22 GLN A 71 30.857 6.485 11.475 1.00 0.00 H ATOM 476 HE21 GLN A 71 31.658 7.005 13.003 1.00 0.00 H ATOM 477 H GLN A 71 25.990 10.284 10.575 1.00 0.00 H ATOM 478 N GLN A 72 24.378 6.990 10.761 1.00 79.26 N ATOM 479 CA GLN A 72 23.054 6.488 11.159 1.00 77.17 C ATOM 480 C GLN A 72 23.053 5.750 12.504 1.00 77.66 C ATOM 481 O GLN A 72 22.079 5.851 13.251 1.00 75.85 O ATOM 482 CB GLN A 72 22.505 5.547 10.068 1.00 78.86 C ATOM 483 CG GLN A 72 22.068 6.249 8.780 1.00 89.89 C ATOM 484 CD GLN A 72 20.610 6.620 8.836 1.00 97.10 C ATOM 485 OE1 GLN A 72 19.750 5.872 8.371 1.00 79.90 O ATOM 486 NE2 GLN A 72 20.295 7.762 9.449 1.00 95.30 N ATOM 487 HE22 GLN A 72 21.046 8.372 9.831 1.00 0.00 H ATOM 488 HE21 GLN A 72 19.298 8.043 9.545 1.00 0.00 H ATOM 489 H GLN A 72 24.749 6.649 9.851 1.00 0.00 H ATOM 490 N HIS A 73 24.131 5.005 12.800 1.00 73.71 N ATOM 491 CA HIS A 73 24.263 4.202 14.015 1.00 72.60 C ATOM 492 C HIS A 73 24.642 4.994 15.271 1.00 73.97 C ATOM 493 O HIS A 73 24.523 4.461 16.377 1.00 72.53 O ATOM 494 CB HIS A 73 25.257 3.039 13.801 1.00 75.00 C ATOM 495 CG HIS A 73 24.924 2.133 12.659 1.00 79.42 C ATOM 496 ND1 HIS A 73 25.878 1.781 11.720 1.00 83.36 N ATOM 497 CD2 HIS A 73 23.749 1.547 12.326 1.00 81.04 C ATOM 498 CE1 HIS A 73 25.264 0.980 10.860 1.00 83.08 C ATOM 499 NE2 HIS A 73 23.981 0.809 11.181 1.00 81.93 N ATOM 500 H HIS A 73 24.921 4.999 12.123 1.00 0.00 H ATOM 501 N ILE A 74 25.107 6.244 15.115 1.00 69.46 N ATOM 502 CA ILE A 74 25.529 7.045 16.261 1.00 68.84 C ATOM 503 C ILE A 74 24.437 8.019 16.722 1.00 70.73 C ATOM 504 O ILE A 74 24.028 8.903 15.974 1.00 69.01 O ATOM 505 CB ILE A 74 26.897 7.748 16.019 1.00 73.51 C ATOM 506 CG1 ILE A 74 27.977 6.769 15.464 1.00 74.91 C ATOM 507 CG2 ILE A 74 27.385 8.500 17.272 1.00 74.68 C ATOM 508 CD1 ILE A 74 28.433 5.572 16.368 1.00 81.74 C ATOM 509 H ILE A 74 25.168 6.650 14.159 1.00 0.00 H ATOM 510 N VAL A 75 23.977 7.836 17.979 1.00 66.86 N ATOM 511 CA VAL A 75 22.984 8.707 18.611 1.00 64.69 C ATOM 512 C VAL A 75 23.752 9.814 19.291 1.00 65.27 C ATOM 513 O VAL A 75 24.682 9.513 20.014 1.00 64.64 O ATOM 514 CB VAL A 75 22.053 7.947 19.591 1.00 66.68 C ATOM 515 CG1 VAL A 75 21.183 8.920 20.398 1.00 66.18 C ATOM 516 CG2 VAL A 75 21.180 6.950 18.844 1.00 65.28 C ATOM 517 H VAL A 75 24.348 7.034 18.527 1.00 0.00 H ATOM 518 N HIS A 76 23.414 11.089 19.018 1.00 61.42 N ATOM 519 CA HIS A 76 24.066 12.256 19.618 1.00 61.46 C ATOM 520 C HIS A 76 23.104 12.895 20.601 1.00 63.58 C ATOM 521 O HIS A 76 22.099 13.462 20.197 1.00 63.45 O ATOM 522 CB HIS A 76 24.530 13.234 18.539 1.00 63.41 C ATOM 523 CG HIS A 76 25.579 12.645 17.658 1.00 67.19 C ATOM 524 ND1 HIS A 76 26.917 12.728 17.979 1.00 70.07 N ATOM 525 CD2 HIS A 76 25.444 11.947 16.509 1.00 68.67 C ATOM 526 CE1 HIS A 76 27.557 12.105 17.007 1.00 70.18 C ATOM 527 NE2 HIS A 76 26.711 11.613 16.102 1.00 69.67 N ATOM 528 H HIS A 76 22.643 11.255 18.340 1.00 0.00 H ATOM 529 N CYS A 77 23.383 12.769 21.891 1.00 59.72 N ATOM 530 CA CYS A 77 22.434 13.219 22.899 1.00 59.28 C ATOM 531 C CYS A 77 23.021 14.123 24.002 1.00 63.00 C ATOM 532 O CYS A 77 22.359 14.283 25.022 1.00 63.88 O ATOM 533 CB CYS A 77 21.725 11.997 23.500 1.00 57.99 C ATOM 534 SG CYS A 77 22.842 10.665 24.033 1.00 61.45 S ATOM 535 H CYS A 77 24.286 12.346 22.185 1.00 0.00 H ATOM 536 N SER A 78 24.215 14.728 23.798 1.00 58.88 N ATOM 537 CA SER A 78 24.923 15.545 24.804 1.00 60.63 C ATOM 538 C SER A 78 24.134 16.714 25.403 1.00 65.85 C ATOM 539 O SER A 78 24.320 17.032 26.574 1.00 67.01 O ATOM 540 CB SER A 78 26.251 16.060 24.264 1.00 63.08 C ATOM 541 OG SER A 78 26.041 16.928 23.169 1.00 66.46 O ATOM 542 HG SER A 78 26.914 17.251 22.833 1.00 0.00 H ATOM 543 H SER A 78 24.665 14.609 22.868 1.00 0.00 H ATOM 544 N ASN A 79 23.249 17.316 24.611 1.00 62.35 N ATOM 545 CA ASN A 79 22.400 18.447 24.968 1.00 62.89 C ATOM 546 C ASN A 79 20.933 18.050 25.190 1.00 65.93 C ATOM 547 O ASN A 79 20.043 18.900 25.145 1.00 66.90 O ATOM 548 CB ASN A 79 22.506 19.534 23.872 1.00 61.25 C ATOM 549 CG ASN A 79 22.234 20.929 24.386 1.00 73.79 C ATOM 550 OD1 ASN A 79 22.258 21.190 25.596 1.00 72.64 O ATOM 551 ND2 ASN A 79 21.969 21.854 23.480 1.00 62.58 N ATOM 552 HD22 ASN A 79 21.956 21.604 22.470 1.00 0.00 H ATOM 553 HD21 ASN A 79 21.773 22.831 23.777 1.00 0.00 H ATOM 554 H ASN A 79 23.154 16.944 23.645 1.00 0.00 H ATOM 555 N ASP A 80 20.673 16.770 25.424 1.00 62.02 N ATOM 556 CA ASP A 80 19.301 16.313 25.613 1.00 60.52 C ATOM 557 C ASP A 80 19.144 15.569 26.925 1.00 64.19 C ATOM 558 O ASP A 80 20.129 15.061 27.457 1.00 64.19 O ATOM 559 CB ASP A 80 18.877 15.443 24.428 1.00 60.28 C ATOM 560 CG ASP A 80 17.393 15.185 24.367 1.00 67.78 C ATOM 561 OD1 ASP A 80 16.934 14.219 25.014 1.00 65.30 O ATOM 562 OD2 ASP A 80 16.689 15.936 23.656 1.00 74.85 O ATOM 563 H ASP A 80 21.455 16.086 25.473 1.00 0.00 H ATOM 564 N LEU A 81 17.893 15.492 27.434 1.00 61.74 N ATOM 565 CA LEU A 81 17.516 14.770 28.636 1.00 61.91 C ATOM 566 C LEU A 81 17.888 13.282 28.509 1.00 64.68 C ATOM 567 O LEU A 81 18.161 12.629 29.511 1.00 65.29 O ATOM 568 CB LEU A 81 16.032 14.999 29.029 1.00 62.00 C ATOM 569 CG LEU A 81 15.505 14.235 30.305 1.00 65.51 C ATOM 570 CD1 LEU A 81 16.358 14.521 31.552 1.00 66.19 C ATOM 571 CD2 LEU A 81 14.066 14.584 30.598 1.00 68.07 C ATOM 572 H LEU A 81 17.138 15.992 26.922 1.00 0.00 H ATOM 573 N LEU A 82 17.979 12.779 27.271 1.00 59.42 N ATOM 574 CA LEU A 82 18.382 11.416 27.001 1.00 57.47 C ATOM 575 C LEU A 82 19.839 11.160 27.425 1.00 63.29 C ATOM 576 O LEU A 82 20.081 10.205 28.146 1.00 63.69 O ATOM 577 CB LEU A 82 18.120 11.028 25.534 1.00 56.31 C ATOM 578 CG LEU A 82 18.319 9.529 25.158 1.00 59.50 C ATOM 579 CD1 LEU A 82 17.786 8.565 26.236 1.00 58.67 C ATOM 580 CD2 LEU A 82 17.704 9.215 23.809 1.00 60.39 C ATOM 581 H LEU A 82 17.749 13.397 26.467 1.00 0.00 H ATOM 582 N GLY A 83 20.765 12.039 27.035 1.00 61.38 N ATOM 583 CA GLY A 83 22.173 11.936 27.417 1.00 61.42 C ATOM 584 C GLY A 83 22.381 12.090 28.914 1.00 65.70 C ATOM 585 O GLY A 83 23.271 11.454 29.480 1.00 64.92 O ATOM 586 H GLY A 83 20.472 12.834 26.432 1.00 0.00 H ATOM 587 N ASP A 84 21.532 12.911 29.570 1.00 62.36 N ATOM 588 CA ASP A 84 21.558 13.134 31.020 1.00 63.19 C ATOM 589 C ASP A 84 21.184 11.870 31.774 1.00 66.49 C ATOM 590 O ASP A 84 21.883 11.508 32.706 1.00 67.41 O ATOM 591 CB ASP A 84 20.609 14.264 31.413 1.00 65.48 C ATOM 592 CG ASP A 84 20.910 15.579 30.722 1.00 71.65 C ATOM 593 OD1 ASP A 84 22.058 16.051 30.819 1.00 74.25 O ATOM 594 OD2 ASP A 84 19.982 16.169 30.158 1.00 70.75 O ATOM 595 H ASP A 84 20.815 13.417 29.012 1.00 0.00 H ATOM 596 N LEU A 85 20.083 11.206 31.375 1.00 61.98 N ATOM 597 CA LEU A 85 19.612 9.952 31.990 1.00 60.52 C ATOM 598 C LEU A 85 20.552 8.796 31.694 1.00 61.08 C ATOM 599 O LEU A 85 20.781 7.967 32.562 1.00 61.23 O ATOM 600 CB LEU A 85 18.161 9.621 31.550 1.00 59.39 C ATOM 601 CG LEU A 85 17.117 10.714 31.915 1.00 64.82 C ATOM 602 CD1 LEU A 85 15.742 10.366 31.406 1.00 64.30 C ATOM 603 CD2 LEU A 85 17.098 10.984 33.425 1.00 67.62 C ATOM 604 H LEU A 85 19.532 11.601 30.586 1.00 0.00 H ATOM 605 N PHE A 86 21.130 8.764 30.493 1.00 55.45 N ATOM 606 CA PHE A 86 22.052 7.711 30.087 1.00 55.12 C ATOM 607 C PHE A 86 23.485 7.920 30.585 1.00 61.53 C ATOM 608 O PHE A 86 24.236 6.953 30.724 1.00 61.42 O ATOM 609 CB PHE A 86 22.019 7.552 28.550 1.00 55.70 C ATOM 610 CG PHE A 86 20.983 6.609 27.974 1.00 54.38 C ATOM 611 CD1 PHE A 86 19.834 6.284 28.688 1.00 55.71 C ATOM 612 CD2 PHE A 86 21.119 6.110 26.679 1.00 55.12 C ATOM 613 CE1 PHE A 86 18.877 5.414 28.147 1.00 55.08 C ATOM 614 CE2 PHE A 86 20.177 5.221 26.150 1.00 56.78 C ATOM 615 CZ PHE A 86 19.058 4.890 26.881 1.00 54.37 C ATOM 616 H PHE A 86 20.913 9.524 29.816 1.00 0.00 H ATOM 617 N GLY A 87 23.845 9.179 30.822 1.00 60.85 N ATOM 618 CA GLY A 87 25.158 9.608 31.290 1.00 61.91 C ATOM 619 C GLY A 87 26.257 9.654 30.245 1.00 65.44 C ATOM 620 O GLY A 87 27.427 9.578 30.616 1.00 66.23 O ATOM 621 H GLY A 87 23.131 9.918 30.660 1.00 0.00 H ATOM 622 N VAL A 88 25.909 9.782 28.935 1.00 61.31 N ATOM 623 CA VAL A 88 26.873 9.802 27.810 1.00 61.56 C ATOM 624 C VAL A 88 26.541 10.857 26.716 1.00 64.11 C ATOM 625 O VAL A 88 25.354 11.129 26.484 1.00 61.33 O ATOM 626 CB VAL A 88 27.117 8.404 27.156 1.00 65.30 C ATOM 627 CG1 VAL A 88 27.704 7.395 28.155 1.00 65.77 C ATOM 628 CG2 VAL A 88 25.869 7.856 26.450 1.00 62.75 C ATOM 629 H VAL A 88 24.898 9.872 28.709 1.00 0.00 H ATOM 630 N PRO A 89 27.566 11.406 25.996 1.00 61.69 N ATOM 631 CA PRO A 89 27.272 12.387 24.936 1.00 62.37 C ATOM 632 C PRO A 89 26.723 11.747 23.671 1.00 66.38 C ATOM 633 O PRO A 89 26.003 12.404 22.908 1.00 67.33 O ATOM 634 CB PRO A 89 28.630 13.042 24.660 1.00 65.96 C ATOM 635 CG PRO A 89 29.633 12.055 25.081 1.00 70.17 C ATOM 636 CD PRO A 89 29.025 11.212 26.159 1.00 64.72 C ATOM 637 N SER A 90 27.121 10.486 23.423 1.00 60.94 N ATOM 638 CA SER A 90 26.743 9.695 22.253 1.00 59.25 C ATOM 639 C SER A 90 26.901 8.215 22.526 1.00 61.77 C ATOM 640 O SER A 90 27.576 7.814 23.475 1.00 61.30 O ATOM 641 CB SER A 90 27.602 10.083 21.052 1.00 64.06 C ATOM 642 OG SER A 90 28.965 9.780 21.294 1.00 75.20 O ATOM 643 HG SER A 90 29.504 10.038 20.505 1.00 0.00 H ATOM 644 H SER A 90 27.749 10.037 24.120 1.00 0.00 H ATOM 645 N PHE A 91 26.278 7.399 21.681 1.00 58.16 N ATOM 646 CA PHE A 91 26.360 5.950 21.746 1.00 56.90 C ATOM 647 C PHE A 91 25.969 5.365 20.426 1.00 59.47 C ATOM 648 O PHE A 91 25.220 5.980 19.667 1.00 58.39 O ATOM 649 CB PHE A 91 25.502 5.361 22.893 1.00 56.66 C ATOM 650 CG PHE A 91 24.007 5.560 22.791 1.00 55.54 C ATOM 651 CD1 PHE A 91 23.195 4.577 22.223 1.00 55.65 C ATOM 652 CD2 PHE A 91 23.404 6.700 23.314 1.00 56.10 C ATOM 653 CE1 PHE A 91 21.812 4.734 22.175 1.00 54.79 C ATOM 654 CE2 PHE A 91 22.019 6.855 23.274 1.00 57.38 C ATOM 655 CZ PHE A 91 21.232 5.877 22.692 1.00 54.51 C ATOM 656 H PHE A 91 25.698 7.823 20.929 1.00 0.00 H ATOM 657 N SER A 92 26.492 4.175 20.152 1.00 57.05 N ATOM 658 CA SER A 92 26.165 3.420 18.956 1.00 56.88 C ATOM 659 C SER A 92 24.953 2.545 19.244 1.00 60.14 C ATOM 660 O SER A 92 24.868 1.906 20.298 1.00 57.74 O ATOM 661 CB SER A 92 27.344 2.560 18.517 1.00 61.55 C ATOM 662 OG SER A 92 26.954 1.689 17.468 1.00 73.92 O ATOM 663 HG SER A 92 27.729 1.137 17.193 1.00 0.00 H ATOM 664 H SER A 92 27.168 3.764 20.827 1.00 0.00 H ATOM 665 N VAL A 93 24.015 2.528 18.296 1.00 59.05 N ATOM 666 CA VAL A 93 22.804 1.697 18.292 1.00 58.02 C ATOM 667 C VAL A 93 23.187 0.186 18.363 1.00 57.64 C ATOM 668 O VAL A 93 22.362 -0.634 18.756 1.00 54.58 O ATOM 669 CB VAL A 93 21.911 2.047 17.055 1.00 63.00 C ATOM 670 CG1 VAL A 93 22.439 1.433 15.752 1.00 63.27 C ATOM 671 CG2 VAL A 93 20.465 1.650 17.280 1.00 62.52 C ATOM 672 H VAL A 93 24.154 3.162 17.484 1.00 0.00 H ATOM 673 N LYS A 94 24.453 -0.154 18.029 1.00 54.77 N ATOM 674 CA LYS A 94 24.964 -1.530 18.057 1.00 54.79 C ATOM 675 C LYS A 94 25.340 -1.965 19.469 1.00 60.08 C ATOM 676 O LYS A 94 25.310 -3.154 19.756 1.00 60.59 O ATOM 677 CB LYS A 94 26.185 -1.683 17.137 1.00 58.77 C ATOM 678 CG LYS A 94 25.934 -1.414 15.657 1.00 74.58 C ATOM 679 CD LYS A 94 27.130 -0.663 15.062 1.00 89.80 C ATOM 680 CE LYS A 94 27.269 -0.820 13.563 1.00 97.78 C ATOM 681 NZ LYS A 94 28.449 -0.078 13.038 1.00 98.70 N ATOM 682 HZ1 LYS A 94 28.344 0.934 13.253 1.00 0.00 H ATOM 683 HZ2 LYS A 94 29.314 -0.442 13.487 1.00 0.00 H ATOM 684 HZ3 LYS A 94 28.510 -0.210 12.008 1.00 0.00 H ATOM 685 H LYS A 94 25.102 0.604 17.735 1.00 0.00 H ATOM 686 N GLU A 95 25.711 -1.010 20.346 1.00 57.54 N ATOM 687 CA GLU A 95 26.135 -1.280 21.720 1.00 57.84 C ATOM 688 C GLU A 95 24.927 -1.664 22.603 1.00 59.68 C ATOM 689 O GLU A 95 24.558 -0.903 23.505 1.00 58.30 O ATOM 690 CB GLU A 95 26.922 -0.074 22.304 1.00 60.09 C ATOM 691 CG GLU A 95 28.133 0.342 21.475 1.00 73.47 C ATOM 692 CD GLU A 95 29.026 1.430 22.049 1.00 98.25 C ATOM 693 OE1 GLU A 95 28.520 2.528 22.379 1.00 77.26 O ATOM 694 OE2 GLU A 95 30.254 1.192 22.123 1.00101.67 O ATOM 695 H GLU A 95 25.695 -0.021 20.026 1.00 0.00 H ATOM 696 N HIS A 96 24.339 -2.865 22.346 1.00 54.45 N ATOM 697 CA HIS A 96 23.156 -3.401 23.028 1.00 53.03 C ATOM 698 C HIS A 96 23.345 -3.577 24.532 1.00 58.71 C ATOM 699 O HIS A 96 22.510 -3.103 25.314 1.00 57.73 O ATOM 700 CB HIS A 96 22.670 -4.702 22.373 1.00 53.41 C ATOM 701 CG HIS A 96 22.191 -4.554 20.950 1.00 56.54 C ATOM 702 ND1 HIS A 96 21.851 -5.658 20.186 1.00 58.40 N ATOM 703 CD2 HIS A 96 22.034 -3.444 20.190 1.00 57.32 C ATOM 704 CE1 HIS A 96 21.479 -5.181 19.009 1.00 57.01 C ATOM 705 NE2 HIS A 96 21.583 -3.858 18.961 1.00 56.70 N ATOM 706 H HIS A 96 24.766 -3.453 21.602 1.00 0.00 H ATOM 707 N ARG A 97 24.454 -4.220 24.934 1.00 56.91 N ATOM 708 CA ARG A 97 24.810 -4.451 26.336 1.00 57.91 C ATOM 709 C ARG A 97 24.993 -3.111 27.071 1.00 62.02 C ATOM 710 O ARG A 97 24.492 -2.954 28.189 1.00 61.47 O ATOM 711 CB ARG A 97 26.071 -5.330 26.407 1.00 60.20 C ATOM 712 CG ARG A 97 26.543 -5.727 27.803 1.00 82.43 C ATOM 713 CD ARG A 97 27.832 -5.034 28.232 1.00107.06 C ATOM 714 NE ARG A 97 28.818 -4.907 27.152 1.00125.27 N ATOM 715 CZ ARG A 97 30.000 -4.309 27.276 1.00145.72 C ATOM 716 NH1 ARG A 97 30.370 -3.786 28.440 1.00134.77 N ATOM 717 NH2 ARG A 97 30.824 -4.235 26.239 1.00136.26 N ATOM 718 HE ARG A 97 28.576 -5.313 26.226 1.00 0.00 H ATOM 719 HH12 ARG A 97 31.295 -3.320 28.530 1.00 0.00 H ATOM 720 HH11 ARG A 97 29.734 -3.843 29.261 1.00 0.00 H ATOM 721 HH22 ARG A 97 31.747 -3.767 26.341 1.00 0.00 H ATOM 722 HH21 ARG A 97 30.547 -4.645 25.324 1.00 0.00 H ATOM 723 H ARG A 97 25.102 -4.577 24.203 1.00 0.00 H ATOM 724 N LYS A 98 25.675 -2.143 26.426 1.00 59.95 N ATOM 725 CA LYS A 98 25.904 -0.811 26.995 1.00 60.96 C ATOM 726 C LYS A 98 24.592 -0.031 27.125 1.00 62.48 C ATOM 727 O LYS A 98 24.390 0.654 28.127 1.00 62.10 O ATOM 728 CB LYS A 98 26.946 -0.023 26.181 1.00 66.29 C ATOM 729 CG LYS A 98 28.372 -0.545 26.360 1.00 92.68 C ATOM 730 CD LYS A 98 29.339 0.048 25.339 1.00107.46 C ATOM 731 CE LYS A 98 30.778 -0.336 25.601 1.00123.12 C ATOM 732 NZ LYS A 98 31.370 0.429 26.735 1.00134.11 N ATOM 733 HZ1 LYS A 98 31.342 1.446 26.518 1.00 0.00 H ATOM 734 HZ2 LYS A 98 30.824 0.243 27.600 1.00 0.00 H ATOM 735 HZ3 LYS A 98 32.356 0.131 26.875 1.00 0.00 H ATOM 736 H LYS A 98 26.056 -2.351 25.481 1.00 0.00 H ATOM 737 N ILE A 99 23.688 -0.181 26.139 1.00 57.96 N ATOM 738 CA ILE A 99 22.369 0.468 26.136 1.00 56.57 C ATOM 739 C ILE A 99 21.504 -0.085 27.295 1.00 60.09 C ATOM 740 O ILE A 99 20.902 0.705 28.021 1.00 59.23 O ATOM 741 CB ILE A 99 21.677 0.412 24.735 1.00 58.01 C ATOM 742 CG1 ILE A 99 22.424 1.295 23.722 1.00 58.80 C ATOM 743 CG2 ILE A 99 20.206 0.822 24.816 1.00 56.92 C ATOM 744 CD1 ILE A 99 22.102 1.008 22.245 1.00 60.85 C ATOM 745 H ILE A 99 23.937 -0.790 25.334 1.00 0.00 H ATOM 746 N TYR A 100 21.458 -1.425 27.470 1.00 57.44 N ATOM 747 CA TYR A 100 20.708 -2.039 28.570 1.00 57.26 C ATOM 748 C TYR A 100 21.191 -1.481 29.903 1.00 60.75 C ATOM 749 O TYR A 100 20.358 -1.048 30.692 1.00 59.82 O ATOM 750 CB TYR A 100 20.767 -3.582 28.555 1.00 59.38 C ATOM 751 CG TYR A 100 19.966 -4.233 27.440 1.00 63.03 C ATOM 752 CD1 TYR A 100 18.684 -3.790 27.125 1.00 65.04 C ATOM 753 CD2 TYR A 100 20.472 -5.320 26.731 1.00 63.80 C ATOM 754 CE1 TYR A 100 17.939 -4.387 26.113 1.00 65.34 C ATOM 755 CE2 TYR A 100 19.732 -5.930 25.721 1.00 64.57 C ATOM 756 CZ TYR A 100 18.462 -5.460 25.418 1.00 73.23 C ATOM 757 OH TYR A 100 17.706 -6.030 24.422 1.00 77.95 O ATOM 758 HH TYR A 100 16.837 -5.559 24.358 1.00 0.00 H ATOM 759 H TYR A 100 21.970 -2.038 26.804 1.00 0.00 H ATOM 760 N THR A 101 22.532 -1.411 30.115 1.00 57.94 N ATOM 761 CA THR A 101 23.168 -0.882 31.347 1.00 57.92 C ATOM 762 C THR A 101 22.639 0.521 31.642 1.00 61.08 C ATOM 763 O THR A 101 22.196 0.789 32.770 1.00 60.56 O ATOM 764 CB THR A 101 24.715 -0.980 31.237 1.00 64.90 C ATOM 765 OG1 THR A 101 25.125 -2.340 31.392 1.00 67.86 O ATOM 766 CG2 THR A 101 25.454 -0.133 32.251 1.00 64.31 C ATOM 767 HG1 THR A 101 26.111 -2.396 31.321 1.00 0.00 H ATOM 768 H THR A 101 23.158 -1.753 29.358 1.00 0.00 H ATOM 769 N MET A 102 22.637 1.396 30.604 1.00 56.71 N ATOM 770 CA MET A 102 22.158 2.782 30.708 1.00 55.77 C ATOM 771 C MET A 102 20.666 2.861 31.018 1.00 58.07 C ATOM 772 O MET A 102 20.297 3.624 31.906 1.00 58.01 O ATOM 773 CB MET A 102 22.531 3.598 29.464 1.00 57.71 C ATOM 774 CG MET A 102 24.022 3.817 29.348 1.00 61.86 C ATOM 775 SD MET A 102 24.582 4.752 27.912 1.00 65.48 S ATOM 776 CE MET A 102 23.973 3.781 26.591 1.00 60.26 C ATOM 777 H MET A 102 22.994 1.068 29.684 1.00 0.00 H ATOM 778 N ILE A 103 19.821 2.042 30.335 1.00 53.12 N ATOM 779 CA ILE A 103 18.367 1.960 30.578 1.00 52.58 C ATOM 780 C ILE A 103 18.051 1.427 32.004 1.00 58.82 C ATOM 781 O ILE A 103 17.222 2.022 32.701 1.00 57.81 O ATOM 782 CB ILE A 103 17.639 1.117 29.492 1.00 54.14 C ATOM 783 CG1 ILE A 103 17.773 1.743 28.094 1.00 53.18 C ATOM 784 CG2 ILE A 103 16.154 0.893 29.835 1.00 54.78 C ATOM 785 CD1 ILE A 103 17.407 0.808 26.976 1.00 48.73 C ATOM 786 H ILE A 103 20.225 1.435 29.594 1.00 0.00 H ATOM 787 N TYR A 104 18.720 0.327 32.422 1.00 56.68 N ATOM 788 CA TYR A 104 18.531 -0.348 33.717 1.00 57.72 C ATOM 789 C TYR A 104 18.603 0.631 34.892 1.00 64.02 C ATOM 790 O TYR A 104 17.784 0.547 35.810 1.00 63.10 O ATOM 791 CB TYR A 104 19.520 -1.541 33.914 1.00 59.44 C ATOM 792 CG TYR A 104 19.256 -2.781 33.082 1.00 61.89 C ATOM 793 CD1 TYR A 104 17.972 -3.088 32.634 1.00 64.05 C ATOM 794 CD2 TYR A 104 20.287 -3.659 32.755 1.00 62.82 C ATOM 795 CE1 TYR A 104 17.722 -4.233 31.873 1.00 63.66 C ATOM 796 CE2 TYR A 104 20.050 -4.802 31.990 1.00 63.43 C ATOM 797 CZ TYR A 104 18.768 -5.076 31.537 1.00 68.95 C ATOM 798 OH TYR A 104 18.515 -6.188 30.770 1.00 67.42 O ATOM 799 HH TYR A 104 17.552 -6.218 30.542 1.00 0.00 H ATOM 800 H TYR A 104 19.427 -0.075 31.774 1.00 0.00 H ATOM 801 N ARG A 105 19.543 1.599 34.811 1.00 63.35 N ATOM 802 CA ARG A 105 19.781 2.654 35.799 1.00 64.73 C ATOM 803 C ARG A 105 18.552 3.542 35.991 1.00 68.04 C ATOM 804 O ARG A 105 18.332 4.042 37.101 1.00 67.02 O ATOM 805 CB ARG A 105 20.966 3.516 35.354 1.00 67.08 C ATOM 806 CG ARG A 105 22.198 3.362 36.224 1.00 83.11 C ATOM 807 CD ARG A 105 23.462 3.433 35.393 1.00 95.13 C ATOM 808 NE ARG A 105 24.389 2.346 35.714 1.00102.90 N ATOM 809 CZ ARG A 105 25.510 2.094 35.044 1.00114.81 C ATOM 810 NH1 ARG A 105 25.853 2.844 34.001 1.00103.57 N ATOM 811 NH2 ARG A 105 26.291 1.081 35.402 1.00 93.48 N ATOM 812 HE ARG A 105 24.155 1.730 36.519 1.00 0.00 H ATOM 813 HH12 ARG A 105 26.731 2.642 33.481 1.00 0.00 H ATOM 814 HH11 ARG A 105 25.243 3.633 33.705 1.00 0.00 H ATOM 815 HH22 ARG A 105 27.167 0.888 34.875 1.00 0.00 H ATOM 816 HH21 ARG A 105 26.027 0.481 36.209 1.00 0.00 H ATOM 817 H ARG A 105 20.154 1.594 33.969 1.00 0.00 H ATOM 818 N ASN A 106 17.736 3.695 34.919 1.00 63.52 N ATOM 819 CA ASN A 106 16.541 4.551 34.883 1.00 64.18 C ATOM 820 C ASN A 106 15.211 3.827 35.105 1.00 67.73 C ATOM 821 O ASN A 106 14.145 4.394 34.835 1.00 67.52 O ATOM 822 CB ASN A 106 16.503 5.332 33.573 1.00 61.36 C ATOM 823 CG ASN A 106 17.623 6.302 33.469 1.00 70.42 C ATOM 824 OD1 ASN A 106 17.572 7.394 34.037 1.00 71.05 O ATOM 825 ND2 ASN A 106 18.670 5.908 32.776 1.00 60.46 N ATOM 826 HD22 ASN A 106 18.667 4.976 32.314 1.00 0.00 H ATOM 827 HD21 ASN A 106 19.501 6.528 32.691 1.00 0.00 H ATOM 828 H ASN A 106 17.974 3.166 34.056 1.00 0.00 H ATOM 829 N LEU A 107 15.265 2.623 35.669 1.00 63.75 N ATOM 830 CA LEU A 107 14.056 1.850 35.940 1.00 64.23 C ATOM 831 C LEU A 107 14.130 0.991 37.178 1.00 65.83 C ATOM 832 O LEU A 107 15.211 0.726 37.718 1.00 65.78 O ATOM 833 CB LEU A 107 13.649 0.974 34.727 1.00 64.13 C ATOM 834 CG LEU A 107 14.709 0.095 34.077 1.00 68.43 C ATOM 835 CD1 LEU A 107 14.951 -1.189 34.883 1.00 69.37 C ATOM 836 CD2 LEU A 107 14.291 -0.257 32.659 1.00 69.44 C ATOM 837 H LEU A 107 16.191 2.223 35.923 1.00 0.00 H ATOM 838 N VAL A 108 12.962 0.515 37.588 1.00 60.17 N ATOM 839 CA VAL A 108 12.805 -0.422 38.687 1.00 60.02 C ATOM 840 C VAL A 108 12.068 -1.642 38.074 1.00 64.21 C ATOM 841 O VAL A 108 11.111 -1.461 37.316 1.00 63.14 O ATOM 842 CB VAL A 108 12.051 0.234 39.873 1.00 64.27 C ATOM 843 CG1 VAL A 108 11.489 -0.806 40.837 1.00 64.66 C ATOM 844 CG2 VAL A 108 12.959 1.210 40.619 1.00 64.95 C ATOM 845 H VAL A 108 12.105 0.832 37.092 1.00 0.00 H ATOM 846 N VAL A 109 12.548 -2.859 38.357 1.00 61.74 N ATOM 847 CA VAL A 109 11.899 -4.093 37.912 1.00 61.03 C ATOM 848 C VAL A 109 10.677 -4.320 38.827 1.00 64.09 C ATOM 849 O VAL A 109 10.787 -4.159 40.037 1.00 63.26 O ATOM 850 CB VAL A 109 12.860 -5.324 37.887 1.00 64.84 C ATOM 851 CG1 VAL A 109 12.145 -6.570 37.376 1.00 64.22 C ATOM 852 CG2 VAL A 109 14.105 -5.046 37.044 1.00 63.47 C ATOM 853 H VAL A 109 13.421 -2.931 38.918 1.00 0.00 H ATOM 854 N VAL A 110 9.520 -4.676 38.235 1.00 61.90 N ATOM 855 CA VAL A 110 8.247 -4.905 38.937 1.00 63.52 C ATOM 856 C VAL A 110 7.663 -6.308 38.695 1.00 69.88 C ATOM 857 O VAL A 110 8.134 -7.029 37.818 1.00 68.14 O ATOM 858 CB VAL A 110 7.191 -3.797 38.628 1.00 67.03 C ATOM 859 CG1 VAL A 110 7.518 -2.498 39.358 1.00 67.11 C ATOM 860 CG2 VAL A 110 7.008 -3.577 37.124 1.00 65.12 C ATOM 861 H VAL A 110 9.527 -4.798 37.202 1.00 0.00 H ATOM 862 N ASN A 111 6.613 -6.669 39.470 1.00 69.75 N ATOM 863 CA ASN A 111 5.888 -7.944 39.382 1.00102.69 C ATOM 864 C ASN A 111 4.980 -7.970 38.145 1.00130.78 C ATOM 865 O ASN A 111 4.203 -8.907 37.948 1.00 93.27 O ATOM 866 CB ASN A 111 5.059 -8.171 40.655 1.00105.30 C ATOM 867 CG ASN A 111 5.850 -8.656 41.838 1.00134.82 C ATOM 868 OD1 ASN A 111 6.656 -9.590 41.743 1.00133.38 O ATOM 869 ND2 ASN A 111 5.582 -8.077 42.998 1.00129.04 N ATOM 870 HD22 ASN A 111 4.899 -7.294 43.043 1.00 0.00 H ATOM 871 HD21 ASN A 111 6.054 -8.405 43.864 1.00 0.00 H ATOM 872 H ASN A 111 6.293 -5.987 40.187 1.00 0.00 H TER 873 ASN A 111 HETATM 874 O HOH 1 11.153 3.305 17.722 1.00 42.42 O HETATM 875 O HOH 2 22.761 17.781 28.820 1.00 72.56 O HETATM 876 O HOH 3 13.457 9.508 37.329 1.00 52.68 O HETATM 877 O HOH 4 7.396 -10.164 31.098 1.00 66.98 O HETATM 878 O HOH 5 19.708 8.405 35.669 1.00 55.44 O HETATM 879 O HOH 6 1.979 -5.184 26.000 1.00 68.99 O HETATM 880 O HOH 7 28.029 -2.428 30.050 1.00 62.68 O HETATM 881 O HOH 8 18.738 18.700 28.754 1.00 54.49 O HETATM 882 O HOH 9 -0.201 0.673 33.337 1.00 60.69 O HETATM 883 O HOH 10 4.620 -0.625 44.647 1.00 68.75 O HETATM 884 O HOH 11 5.769 -4.609 42.765 1.00 64.22 O HETATM 885 O HOH 12 28.449 -3.274 23.879 1.00 67.54 O HETATM 886 O HOH 13 27.843 4.742 12.210 1.00 78.71 O HETATM 887 O HOH 14 12.115 -10.014 19.319 1.00 59.49 O HETATM 888 O HOH 15 1.300 -4.358 36.800 1.00 72.89 O HETATM 889 O HOH 16 27.708 -8.734 24.797 1.00 63.31 O HETATM 890 O HOH 17 7.467 -4.461 45.195 1.00 72.94 O HETATM 891 O HOH 18 1.526 -4.204 39.522 1.00 85.80 O HETATM 892 F1 UNN A 19 17.452 4.733 23.145 1.00 -0.23 F HETATM 893 C35 UNN A 19 17.740 3.487 22.742 1.00 0.36 C HETATM 894 F2 UNN A 19 19.089 3.231 22.900 1.00 -0.23 F HETATM 895 F3 UNN A 19 17.002 2.733 23.599 1.00 -0.23 F HETATM 896 C10 UNN A 19 17.372 3.181 21.306 1.00 0.03 C HETATM 897 C9 UNN A 19 18.214 3.615 20.260 1.00 -0.04 C HETATM 898 C8 UNN A 19 17.896 3.352 18.896 1.00 0.00 C HETATM 899 C7 UNN A 19 16.754 2.579 18.622 1.00 0.13 C HETATM 900 O2 UNN A 19 16.596 2.382 17.340 1.00 -0.28 O HETATM 901 C5 UNN A 19 15.481 1.705 16.686 1.00 0.20 C HETATM 902 C1 UNN A 19 14.265 2.717 16.769 1.00 -0.01 C HETATM 903 C2 UNN A 19 14.571 4.102 16.213 1.00 -0.03 C HETATM 904 C3 UNN A 19 15.130 4.048 14.779 1.00 0.03 C HETATM 905 N1 UNN A 19 16.206 3.009 14.633 1.00 -0.26 N HETATM 906 C4 UNN A 19 15.907 1.608 15.169 1.00 0.09 C HETATM 907 C37 UNN A 19 15.007 0.775 14.243 1.00 -0.03 C HETATM 908 C38 UNN A 19 15.507 0.700 12.789 1.00 -0.05 C HETATM 909 C39 UNN A 19 14.861 -0.410 11.922 1.00 -0.07 C HETATM 910 H36 UNN A 19 15.286 -0.377 10.908 1.00 0.02 H HETATM 911 H37 UNN A 19 13.774 -0.249 11.870 1.00 0.02 H HETATM 912 H38 UNN A 19 15.065 -1.393 12.373 1.00 0.02 H HETATM 913 H34 UNN A 19 16.593 0.524 12.812 1.00 0.03 H HETATM 914 H35 UNN A 19 15.302 1.668 12.309 1.00 0.03 H HETATM 915 H32 UNN A 19 14.003 1.224 14.241 1.00 0.03 H HETATM 916 H33 UNN A 19 14.951 -0.248 14.643 1.00 0.03 H HETATM 917 H7 UNN A 19 16.869 1.074 15.172 1.00 0.06 H HETATM 918 C13 UNN A 19 17.426 3.282 14.042 1.00 0.23 C HETATM 919 O3 UNN A 19 18.443 2.525 14.072 1.00 -0.37 O HETATM 920 C14 UNN A 19 17.617 4.578 13.301 1.00 0.11 C HETATM 921 C15 UNN A 19 17.077 4.721 12.016 1.00 0.06 C HETATM 922 N3 UNN A 19 17.251 5.810 11.237 1.00 -0.26 N HETATM 923 C16 UNN A 19 17.986 6.812 11.659 1.00 0.04 C HETATM 924 C17 UNN A 19 18.543 6.798 12.954 1.00 -0.00 C HETATM 925 C18 UNN A 19 18.388 5.670 13.789 1.00 0.09 C HETATM 926 C36 UNN A 19 19.011 5.686 15.184 1.00 0.39 C HETATM 927 F4 UNN A 19 20.120 4.916 15.368 1.00 -0.21 F HETATM 928 F5 UNN A 19 18.116 5.323 16.175 1.00 -0.21 F HETATM 929 F6 UNN A 19 19.372 6.965 15.447 1.00 -0.21 F HETATM 930 H14 UNN A 19 19.095 7.660 13.312 1.00 0.10 H HETATM 931 H13 UNN A 19 18.166 7.658 11.006 1.00 0.09 H HETATM 932 H12 UNN A 19 16.482 3.905 11.622 1.00 0.10 H HETATM 933 H5 UNN A 19 15.550 5.032 14.524 1.00 0.05 H HETATM 934 H6 UNN A 19 14.309 3.809 14.087 1.00 0.05 H HETATM 935 H3 UNN A 19 15.313 4.588 16.863 1.00 0.03 H HETATM 936 H4 UNN A 19 13.644 4.694 16.209 1.00 0.03 H HETATM 937 H1 UNN A 19 13.424 2.294 16.200 1.00 0.03 H HETATM 938 H2 UNN A 19 13.976 2.824 17.825 1.00 0.03 H HETATM 939 C6 UNN A 19 15.171 0.261 17.213 1.00 0.24 C HETATM 940 N2 UNN A 19 16.162 -0.724 17.313 1.00 -0.27 N HETATM 941 C19 UNN A 19 15.788 -2.092 17.815 1.00 0.05 C HETATM 942 C20 UNN A 19 16.365 -2.192 19.267 1.00 0.05 C HETATM 943 N4 UNN A 19 17.844 -2.094 19.216 1.00 -0.31 N HETATM 944 C21 UNN A 19 18.241 -0.790 18.536 1.00 0.05 C HETATM 945 C22 UNN A 19 17.630 -0.636 17.076 1.00 0.05 C HETATM 946 H21 UNN A 19 17.901 0.334 16.635 1.00 0.05 H HETATM 947 H22 UNN A 19 17.973 -1.447 16.417 1.00 0.05 H HETATM 948 H19 UNN A 19 19.338 -0.754 18.462 1.00 0.05 H HETATM 949 H20 UNN A 19 17.887 0.049 19.154 1.00 0.05 H HETATM 950 C23 UNN A 19 18.439 -2.499 20.504 1.00 0.07 C HETATM 951 C24 UNN A 19 19.118 -1.505 21.297 1.00 -0.05 C HETATM 952 C25 UNN A 19 19.676 -1.817 22.534 1.00 -0.09 C HETATM 953 C26 UNN A 19 19.546 -3.087 23.071 1.00 -0.08 C HETATM 954 C27 UNN A 19 18.882 -4.090 22.303 1.00 -0.04 C HETATM 955 C28 UNN A 19 18.307 -3.817 21.010 1.00 0.11 C HETATM 956 O4 UNN A 19 17.600 -4.837 20.336 1.00 -0.32 O HETATM 957 C32 UNN A 19 17.979 -5.753 19.296 1.00 0.09 C HETATM 958 C33 UNN A 19 16.769 -6.443 18.560 1.00 0.07 C HETATM 959 O5 UNN A 19 16.406 -5.954 17.232 1.00 -0.39 O HETATM 960 H31 UNN A 19 15.667 -6.452 16.904 1.00 0.21 H HETATM 961 H29 UNN A 19 15.885 -6.327 19.204 1.00 0.06 H HETATM 962 H30 UNN A 19 17.013 -7.511 18.460 1.00 0.06 H HETATM 963 H27 UNN A 19 18.604 -6.541 19.743 1.00 0.06 H HETATM 964 H28 UNN A 19 18.566 -5.200 18.548 1.00 0.06 H HETATM 965 H26 UNN A 19 18.808 -5.093 22.707 1.00 0.05 H HETATM 966 H25 UNN A 19 19.941 -3.314 24.055 1.00 0.05 H HETATM 967 H24 UNN A 19 20.219 -1.056 23.084 1.00 0.05 H HETATM 968 H23 UNN A 19 19.196 -0.491 20.922 1.00 0.05 H HETATM 969 H17 UNN A 19 16.076 -3.156 19.711 1.00 0.05 H HETATM 970 H18 UNN A 19 15.963 -1.371 19.879 1.00 0.05 H HETATM 971 H15 UNN A 19 16.230 -2.869 17.174 1.00 0.05 H HETATM 972 H16 UNN A 19 14.694 -2.208 17.830 1.00 0.05 H HETATM 973 O1 UNN A 19 13.990 0.001 17.508 1.00 -0.34 O HETATM 974 C12 UNN A 19 15.906 2.126 19.651 1.00 0.00 C HETATM 975 C11 UNN A 19 16.235 2.423 20.991 1.00 -0.04 C HETATM 976 H10 UNN A 19 15.598 2.059 21.790 1.00 0.08 H HETATM 977 H11 UNN A 19 15.013 1.557 19.417 1.00 0.07 H HETATM 978 H8 UNN A 19 18.516 3.736 18.094 1.00 0.07 H HETATM 979 H9 UNN A 19 19.121 4.159 20.499 1.00 0.08 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 892 893 CONECT 893 892 894 895 896 CONECT 894 893 CONECT 895 893 CONECT 896 893 897 975 CONECT 897 896 898 979 CONECT 898 897 899 978 CONECT 899 898 900 974 CONECT 900 899 901 CONECT 901 900 902 906 939 CONECT 902 901 903 937 938 CONECT 903 902 904 935 936 CONECT 904 903 905 933 934 CONECT 905 904 906 918 CONECT 906 901 905 907 917 CONECT 907 906 908 915 916 CONECT 908 907 909 913 914 CONECT 909 908 910 911 912 CONECT 910 909 CONECT 911 909 CONECT 912 909 CONECT 913 908 CONECT 914 908 CONECT 915 907 CONECT 916 907 CONECT 917 906 CONECT 918 905 919 920 CONECT 919 918 CONECT 920 918 921 925 CONECT 921 920 922 932 CONECT 922 921 923 CONECT 923 922 924 931 CONECT 924 923 925 930 CONECT 925 920 924 926 CONECT 926 925 927 928 929 CONECT 927 926 CONECT 928 926 CONECT 929 926 CONECT 930 924 CONECT 931 923 CONECT 932 921 CONECT 933 904 CONECT 934 904 CONECT 935 903 CONECT 936 903 CONECT 937 902 CONECT 938 902 CONECT 939 901 940 973 CONECT 940 939 941 945 CONECT 941 940 942 971 972 CONECT 942 941 943 969 970 CONECT 943 942 944 950 CONECT 944 943 945 948 949 CONECT 945 940 944 946 947 CONECT 946 945 CONECT 947 945 CONECT 948 944 CONECT 949 944 CONECT 950 943 951 955 CONECT 951 950 952 968 CONECT 952 951 953 967 CONECT 953 952 954 966 CONECT 954 953 955 965 CONECT 955 950 954 956 CONECT 956 955 957 CONECT 957 956 958 963 964 CONECT 958 957 959 961 962 CONECT 959 958 960 CONECT 960 959 CONECT 961 958 CONECT 962 958 CONECT 963 957 CONECT 964 957 CONECT 965 954 CONECT 966 953 CONECT 967 952 CONECT 968 951 CONECT 969 942 CONECT 970 942 CONECT 971 941 CONECT 972 941 CONECT 973 939 CONECT 974 899 975 977 CONECT 975 896 974 976 CONECT 976 975 CONECT 977 974 CONECT 978 898 CONECT 979 897 MASTER 0 0 0 0 0 0 0 0 978 1 92 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
5hmk
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase Mdm2
Ligand Name
62Q
EC.Number
E.C.6.3.2
Resolution
2.17(Å)
Affinity (Kd/Ki/IC50)
IC50=0.04uM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) Acs Med.Chem.Lett. Vol. 7: pp. 324-329
Ligand Properties
Formula
C
3
5
H
3
8
F
6
N
4
O
5
Molecular Weight
708.690
Exact Mass
708.275
No. of atoms
88
No. of bonds
92
Polar Surface Area
95.44
LOGP Value
5.82 (
Computed with XLOGP3
)
6.00 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 13
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 5
Canonical SMILES
OCCOc1ccccc1N1CCN(CC1)C(=O)[C@@]1(CCCN([C@@H]1CCC)C(=O)c1cnccc1C(F)(F)F)Oc1ccc(cc1)C(F)(F)F
InChI String
InChI=1S/C35H38F6N4O5/c1-2-6-30-33(50-25-11-9-24(10-12-25)34(36,37)38,14-5-16-45(30)31(47)26-23-42-15-13-27(26)35(39,40)41)32(48)44-19-17-43(18-20-44)28-7-3-4-8-29(28)49-22-21-46/h3-4,7-13,15,23,30,46H,2,5-6,14,16-22H2,1H3/t30-,33+/m1/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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