Browse entries in the PDBbind-CN Database
HEADER 6Q9W_COMPLEX COMPND 6Q9W_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 86 ASN GLN VAL ARG PRO LYS LEU PRO LEU LEU LYS ILE LEU SEQRES 2 A 86 HIS ALA ALA GLY ALA GLN GLY GLU MET PHE THR VAL LYS SEQRES 3 A 86 GLU VAL MET HIS TYR LEU GLY GLN TYR ILE MET VAL LYS SEQRES 4 A 86 GLN LEU TYR ASP GLN GLN GLU GLN HIS MET VAL TYR CYS SEQRES 5 A 86 GLY GLY ASP LEU LEU GLY GLU LEU LEU GLY ARG GLN SER SEQRES 6 A 86 PHE SER VAL LYS ASP PRO SER PRO LEU TYR ASP MET LEU SEQRES 7 A 86 ARG LYS ASN LEU VAL THR LEU ALA HET HRT A 183 65 ATOM 1 N ASN A 26 18.976 -0.769 18.928 1.00 38.13 N ATOM 2 CA ASN A 26 19.061 -0.489 17.462 1.00 35.95 C ATOM 3 C ASN A 26 18.375 0.820 17.053 1.00 33.83 C ATOM 4 O ASN A 26 17.996 1.001 15.888 1.00 35.57 O ATOM 5 CB ASN A 26 18.524 -1.677 16.648 1.00 37.23 C ATOM 6 CG ASN A 26 17.062 -1.982 16.935 1.00 38.33 C ATOM 7 OD1 ASN A 26 16.497 -1.532 17.933 1.00 38.21 O ATOM 8 ND2 ASN A 26 16.443 -2.768 16.058 1.00 39.51 N ATOM 9 HD22 ASN A 26 16.957 -3.127 15.228 1.00 0.00 H ATOM 10 HD21 ASN A 26 15.445 -3.024 16.202 1.00 0.00 H ATOM 11 HN3 ASN A 26 17.977 -0.837 19.209 1.00 0.00 H ATOM 12 HN2 ASN A 26 19.434 0.003 19.454 1.00 0.00 H ATOM 13 HN1 ASN A 26 19.458 -1.666 19.137 1.00 0.00 H ATOM 14 N GLN A 27 18.208 1.716 18.022 1.00 30.40 N ATOM 15 CA GLN A 27 17.741 3.071 17.759 1.00 27.41 C ATOM 16 C GLN A 27 18.949 3.991 17.619 1.00 24.15 C ATOM 17 O GLN A 27 19.933 3.858 18.355 1.00 22.43 O ATOM 18 CB GLN A 27 16.827 3.561 18.889 1.00 29.21 C ATOM 19 CG GLN A 27 15.462 2.869 18.958 1.00 31.11 C ATOM 20 CD GLN A 27 14.485 3.374 17.905 1.00 31.84 C ATOM 21 OE1 GLN A 27 14.268 2.727 16.883 1.00 33.83 O ATOM 22 NE2 GLN A 27 13.899 4.540 18.151 1.00 31.91 N ATOM 23 HE22 GLN A 27 14.112 5.054 19.030 1.00 0.00 H ATOM 24 HE21 GLN A 27 13.227 4.939 17.465 1.00 0.00 H ATOM 25 H GLN A 27 18.418 1.440 19.002 1.00 0.00 H ATOM 26 N VAL A 28 18.877 4.909 16.659 1.00 21.30 N ATOM 27 CA VAL A 28 19.928 5.907 16.481 1.00 20.16 C ATOM 28 C VAL A 28 19.378 7.325 16.602 1.00 18.71 C ATOM 29 O VAL A 28 18.255 7.604 16.183 1.00 18.55 O ATOM 30 CB VAL A 28 20.713 5.737 15.138 1.00 19.62 C ATOM 31 CG1 VAL A 28 21.532 4.436 15.144 1.00 19.77 C ATOM 32 CG2 VAL A 28 19.788 5.818 13.921 1.00 20.01 C ATOM 33 H VAL A 28 18.055 4.916 16.022 1.00 0.00 H ATOM 34 N ARG A 29 20.162 8.211 17.203 1.00 19.67 N ATOM 35 CA ARG A 29 19.814 9.626 17.175 1.00 19.48 C ATOM 36 C ARG A 29 20.778 10.354 16.244 1.00 18.97 C ATOM 37 O ARG A 29 21.984 10.272 16.422 1.00 18.32 O ATOM 38 CB ARG A 29 19.787 10.263 18.574 1.00 21.28 C ATOM 39 CG ARG A 29 18.963 11.553 18.591 1.00 21.96 C ATOM 40 CD ARG A 29 18.891 12.238 19.952 1.00 22.55 C ATOM 41 NE ARG A 29 20.120 12.955 20.282 1.00 22.74 N ATOM 42 CZ ARG A 29 20.231 13.844 21.270 1.00 23.19 C ATOM 43 NH1 ARG A 29 21.392 14.442 21.493 1.00 23.13 N ATOM 44 NH2 ARG A 29 19.184 14.145 22.034 1.00 23.73 N ATOM 45 HE ARG A 29 20.965 12.759 19.708 1.00 0.00 H ATOM 46 HH12 ARG A 29 21.480 15.135 22.263 1.00 0.00 H ATOM 47 HH11 ARG A 29 22.215 14.218 20.898 1.00 0.00 H ATOM 48 HH22 ARG A 29 19.283 14.840 22.801 1.00 0.00 H ATOM 49 HH21 ARG A 29 18.267 13.685 21.864 1.00 0.00 H ATOM 50 H ARG A 29 21.023 7.896 17.693 1.00 0.00 H ATOM 51 N PRO A 30 20.235 11.027 15.218 1.00 18.68 N ATOM 52 CA PRO A 30 21.112 11.738 14.284 1.00 18.81 C ATOM 53 C PRO A 30 21.570 13.075 14.857 1.00 19.32 C ATOM 54 O PRO A 30 20.766 13.755 15.507 1.00 20.10 O ATOM 55 CB PRO A 30 20.210 11.975 13.065 1.00 18.85 C ATOM 56 CG PRO A 30 18.926 11.196 13.318 1.00 20.24 C ATOM 57 CD PRO A 30 18.825 11.090 14.804 1.00 19.56 C ATOM 58 N LYS A 31 22.840 13.433 14.628 1.00 18.29 N ATOM 59 CA LYS A 31 23.357 14.779 14.930 1.00 18.06 C ATOM 60 C LYS A 31 22.479 15.827 14.240 1.00 16.31 C ATOM 61 O LYS A 31 21.819 15.536 13.240 1.00 15.30 O ATOM 62 CB LYS A 31 24.812 14.939 14.482 1.00 19.66 C ATOM 63 CG LYS A 31 25.857 14.247 15.346 1.00 22.73 C ATOM 64 CD LYS A 31 27.242 14.703 14.923 1.00 24.65 C ATOM 65 CE LYS A 31 28.335 14.192 15.849 1.00 27.79 C ATOM 66 NZ LYS A 31 29.640 14.805 15.505 1.00 30.12 N ATOM 67 HZ1 LYS A 31 29.888 14.562 14.525 1.00 0.00 H ATOM 68 HZ2 LYS A 31 29.572 15.838 15.601 1.00 0.00 H ATOM 69 HZ3 LYS A 31 30.372 14.443 16.149 1.00 0.00 H ATOM 70 H LYS A 31 23.489 12.731 14.219 1.00 0.00 H ATOM 71 N LEU A 32 22.479 17.049 14.770 1.00 15.44 N ATOM 72 CA LEU A 32 21.528 18.074 14.337 1.00 15.67 C ATOM 73 C LEU A 32 21.441 18.352 12.831 1.00 15.08 C ATOM 74 O LEU A 32 20.343 18.424 12.291 1.00 14.83 O ATOM 75 CB LEU A 32 21.773 19.388 15.083 1.00 16.20 C ATOM 76 CG LEU A 32 20.974 19.656 16.338 1.00 17.68 C ATOM 77 CD1 LEU A 32 21.466 20.961 16.923 1.00 17.81 C ATOM 78 CD2 LEU A 32 19.477 19.711 16.037 1.00 17.51 C ATOM 79 H LEU A 32 23.172 17.281 15.510 1.00 0.00 H ATOM 80 N PRO A 33 22.587 18.547 12.147 1.00 14.75 N ATOM 81 CA PRO A 33 22.456 18.806 10.718 1.00 14.30 C ATOM 82 C PRO A 33 21.775 17.655 9.956 1.00 13.48 C ATOM 83 O PRO A 33 20.951 17.908 9.069 1.00 13.38 O ATOM 84 CB PRO A 33 23.910 19.015 10.264 1.00 15.00 C ATOM 85 CG PRO A 33 24.608 19.482 11.489 1.00 16.13 C ATOM 86 CD PRO A 33 23.974 18.722 12.611 1.00 15.44 C ATOM 87 N LEU A 34 22.102 16.413 10.315 1.00 12.54 N ATOM 88 CA LEU A 34 21.452 15.265 9.691 1.00 12.11 C ATOM 89 C LEU A 34 19.975 15.197 10.067 1.00 11.76 C ATOM 90 O LEU A 34 19.137 14.911 9.222 1.00 11.48 O ATOM 91 CB LEU A 34 22.170 13.958 10.036 1.00 12.09 C ATOM 92 CG LEU A 34 21.597 12.680 9.414 1.00 12.25 C ATOM 93 CD1 LEU A 34 21.500 12.743 7.876 1.00 12.33 C ATOM 94 CD2 LEU A 34 22.447 11.517 9.872 1.00 12.63 C ATOM 95 H LEU A 34 22.826 16.261 11.046 1.00 0.00 H ATOM 96 N LEU A 35 19.671 15.483 11.331 1.00 11.86 N ATOM 97 CA LEU A 35 18.277 15.504 11.760 1.00 12.09 C ATOM 98 C LEU A 35 17.458 16.505 10.934 1.00 12.44 C ATOM 99 O LEU A 35 16.321 16.217 10.519 1.00 12.32 O ATOM 100 CB LEU A 35 18.199 15.820 13.249 1.00 11.72 C ATOM 101 CG LEU A 35 16.798 15.859 13.848 1.00 11.77 C ATOM 102 CD1 LEU A 35 16.144 14.465 13.806 1.00 12.44 C ATOM 103 CD2 LEU A 35 16.927 16.379 15.265 1.00 11.68 C ATOM 104 H LEU A 35 20.428 15.692 12.013 1.00 0.00 H ATOM 105 N LYS A 36 18.047 17.675 10.672 1.00 12.98 N ATOM 106 CA LYS A 36 17.392 18.691 9.847 1.00 13.36 C ATOM 107 C LYS A 36 17.087 18.178 8.440 1.00 13.81 C ATOM 108 O LYS A 36 16.014 18.443 7.891 1.00 14.70 O ATOM 109 CB LYS A 36 18.236 19.976 9.777 1.00 14.40 C ATOM 110 CG LYS A 36 18.342 20.739 11.103 1.00 15.34 C ATOM 111 CD LYS A 36 19.256 21.970 10.953 1.00 16.50 C ATOM 112 CE LYS A 36 19.439 22.732 12.271 1.00 17.69 C ATOM 113 NZ LYS A 36 20.304 23.950 12.086 1.00 20.00 N ATOM 114 HZ1 LYS A 36 21.240 23.659 11.740 1.00 0.00 H ATOM 115 HZ2 LYS A 36 19.860 24.587 11.395 1.00 0.00 H ATOM 116 HZ3 LYS A 36 20.407 24.442 12.996 1.00 0.00 H ATOM 117 H LYS A 36 18.991 17.868 11.063 1.00 0.00 H ATOM 118 N ILE A 37 18.033 17.434 7.870 1.00 13.46 N ATOM 119 CA ILE A 37 17.848 16.816 6.558 1.00 13.64 C ATOM 120 C ILE A 37 16.674 15.813 6.564 1.00 13.79 C ATOM 121 O ILE A 37 15.799 15.849 5.688 1.00 14.34 O ATOM 122 CB ILE A 37 19.177 16.158 6.065 1.00 13.67 C ATOM 123 CG1 ILE A 37 20.177 17.248 5.666 1.00 14.19 C ATOM 124 CG2 ILE A 37 18.922 15.207 4.898 1.00 13.80 C ATOM 125 CD1 ILE A 37 21.588 16.754 5.410 1.00 14.22 C ATOM 126 H ILE A 37 18.931 17.288 8.374 1.00 0.00 H ATOM 127 N LEU A 38 16.642 14.949 7.573 1.00 14.29 N ATOM 128 CA LEU A 38 15.592 13.935 7.669 1.00 15.06 C ATOM 129 C LEU A 38 14.214 14.567 7.795 1.00 15.27 C ATOM 130 O LEU A 38 13.275 14.156 7.113 1.00 15.50 O ATOM 131 CB LEU A 38 15.857 12.988 8.829 1.00 15.33 C ATOM 132 CG LEU A 38 17.188 12.244 8.797 1.00 16.04 C ATOM 133 CD1 LEU A 38 17.368 11.354 10.000 1.00 16.93 C ATOM 134 CD2 LEU A 38 17.326 11.452 7.490 1.00 16.29 C ATOM 135 H LEU A 38 17.377 14.994 8.308 1.00 0.00 H ATOM 136 N HIS A 39 14.101 15.584 8.650 1.00 15.40 N ATOM 137 CA HIS A 39 12.838 16.306 8.795 1.00 15.83 C ATOM 138 C HIS A 39 12.382 16.984 7.507 1.00 16.73 C ATOM 139 O HIS A 39 11.179 17.052 7.227 1.00 17.20 O ATOM 140 CB HIS A 39 12.930 17.346 9.908 1.00 15.42 C ATOM 141 CG HIS A 39 12.974 16.765 11.285 1.00 15.41 C ATOM 142 ND1 HIS A 39 13.371 17.497 12.383 1.00 15.50 N ATOM 143 CD2 HIS A 39 12.683 15.526 11.746 1.00 15.49 C ATOM 144 CE1 HIS A 39 13.306 16.742 13.463 1.00 15.25 C ATOM 145 NE2 HIS A 39 12.893 15.539 13.104 1.00 16.14 N ATOM 146 H HIS A 39 14.922 15.867 9.221 1.00 0.00 H ATOM 147 N ALA A 40 13.336 17.476 6.721 1.00 17.04 N ATOM 148 CA ALA A 40 13.028 18.150 5.467 1.00 18.22 C ATOM 149 C ALA A 40 12.406 17.178 4.467 1.00 18.96 C ATOM 150 O ALA A 40 11.677 17.590 3.566 1.00 20.94 O ATOM 151 CB ALA A 40 14.286 18.794 4.882 1.00 18.58 C ATOM 152 H ALA A 40 14.330 17.377 7.010 1.00 0.00 H ATOM 153 N ALA A 41 12.687 15.890 4.652 1.00 19.01 N ATOM 154 CA ALA A 41 12.181 14.834 3.777 1.00 19.48 C ATOM 155 C ALA A 41 10.899 14.196 4.313 1.00 19.83 C ATOM 156 O ALA A 41 10.398 13.229 3.734 1.00 20.63 O ATOM 157 CB ALA A 41 13.248 13.777 3.564 1.00 19.79 C ATOM 158 H ALA A 41 13.293 15.623 5.454 1.00 0.00 H ATOM 159 N GLY A 42 10.388 14.727 5.423 1.00 19.37 N ATOM 160 CA GLY A 42 9.118 14.267 5.992 1.00 19.75 C ATOM 161 C GLY A 42 9.193 13.426 7.255 1.00 20.16 C ATOM 162 O GLY A 42 8.156 12.990 7.770 1.00 20.24 O ATOM 163 H GLY A 42 10.906 15.492 5.901 1.00 0.00 H ATOM 164 N ALA A 43 10.400 13.192 7.769 1.00 19.43 N ATOM 165 CA ALA A 43 10.572 12.434 9.007 1.00 19.68 C ATOM 166 C ALA A 43 10.009 13.203 10.202 1.00 20.15 C ATOM 167 O ALA A 43 9.997 14.435 10.213 1.00 20.62 O ATOM 168 CB ALA A 43 12.038 12.100 9.240 1.00 19.66 C ATOM 169 H ALA A 43 11.240 13.558 7.277 1.00 0.00 H ATOM 170 N GLN A 44 9.522 12.459 11.190 1.00 21.89 N ATOM 171 CA GLN A 44 9.010 13.045 12.428 1.00 23.38 C ATOM 172 C GLN A 44 9.799 12.510 13.610 1.00 22.04 C ATOM 173 O GLN A 44 10.231 11.356 13.610 1.00 22.19 O ATOM 174 CB GLN A 44 7.524 12.714 12.617 1.00 25.15 C ATOM 175 CG GLN A 44 6.605 13.155 11.475 1.00 29.19 C ATOM 176 CD GLN A 44 6.137 14.599 11.592 1.00 31.36 C ATOM 177 OE1 GLN A 44 6.866 15.476 12.065 1.00 33.34 O ATOM 178 NE2 GLN A 44 4.911 14.853 11.151 1.00 32.68 N ATOM 179 HE22 GLN A 44 4.330 14.085 10.760 1.00 0.00 H ATOM 180 HE21 GLN A 44 4.532 15.820 11.197 1.00 0.00 H ATOM 181 H GLN A 44 9.505 11.425 11.079 1.00 0.00 H ATOM 182 N GLY A 45 9.981 13.347 14.625 1.00 21.62 N ATOM 183 CA GLY A 45 10.646 12.925 15.845 1.00 20.85 C ATOM 184 C GLY A 45 12.148 12.943 15.693 1.00 21.25 C ATOM 185 O GLY A 45 12.673 13.515 14.735 1.00 20.80 O ATOM 186 H GLY A 45 9.640 14.326 14.544 1.00 0.00 H ATOM 187 N GLU A 46 12.852 12.322 16.626 1.00 21.25 N ATOM 188 CA GLU A 46 14.307 12.363 16.535 1.00 22.26 C ATOM 189 C GLU A 46 15.046 11.067 16.839 1.00 22.83 C ATOM 190 O GLU A 46 16.276 11.052 16.873 1.00 22.31 O ATOM 191 CB GLU A 46 14.863 13.531 17.337 1.00 22.02 C ATOM 192 CG GLU A 46 14.665 13.450 18.830 1.00 21.98 C ATOM 193 CD GLU A 46 15.064 14.747 19.499 1.00 20.26 C ATOM 194 OE1 GLU A 46 14.706 15.816 18.968 1.00 19.51 O ATOM 195 OE2 GLU A 46 15.738 14.690 20.540 1.00 19.32 O ATOM 196 H GLU A 46 12.380 11.818 17.404 1.00 0.00 H ATOM 197 N MET A 47 14.290 9.991 17.040 1.00 22.55 N ATOM 198 CA MET A 47 14.840 8.651 17.189 1.00 23.58 C ATOM 199 C MET A 47 14.422 7.840 15.978 1.00 20.93 C ATOM 200 O MET A 47 13.253 7.878 15.591 1.00 21.37 O ATOM 201 CB MET A 47 14.283 7.987 18.452 1.00 26.08 C ATOM 202 CG MET A 47 14.660 8.681 19.753 1.00 29.22 C ATOM 203 SD MET A 47 16.432 8.992 19.896 1.00 33.01 S ATOM 204 CE MET A 47 17.098 7.328 19.954 1.00 33.69 C ATOM 205 H MET A 47 13.258 10.112 17.093 1.00 0.00 H ATOM 206 N PHE A 48 15.368 7.116 15.375 1.00 19.86 N ATOM 207 CA PHE A 48 15.077 6.369 14.153 1.00 19.43 C ATOM 208 C PHE A 48 15.789 5.029 14.111 1.00 18.94 C ATOM 209 O PHE A 48 16.750 4.807 14.830 1.00 19.33 O ATOM 210 CB PHE A 48 15.491 7.182 12.917 1.00 18.96 C ATOM 211 CG PHE A 48 14.774 8.494 12.787 1.00 18.40 C ATOM 212 CD1 PHE A 48 13.522 8.553 12.180 1.00 18.57 C ATOM 213 CD2 PHE A 48 15.339 9.663 13.285 1.00 18.54 C ATOM 214 CE1 PHE A 48 12.840 9.757 12.066 1.00 18.77 C ATOM 215 CE2 PHE A 48 14.664 10.874 13.181 1.00 17.42 C ATOM 216 CZ PHE A 48 13.418 10.925 12.562 1.00 18.11 C ATOM 217 H PHE A 48 16.325 7.083 15.780 1.00 0.00 H ATOM 218 N THR A 49 15.299 4.135 13.260 1.00 18.84 N ATOM 219 CA THR A 49 16.087 2.983 12.854 1.00 18.92 C ATOM 220 C THR A 49 16.959 3.430 11.692 1.00 18.34 C ATOM 221 O THR A 49 16.628 4.403 11.000 1.00 17.82 O ATOM 222 CB THR A 49 15.205 1.812 12.379 1.00 19.15 C ATOM 223 OG1 THR A 49 14.478 2.200 11.208 1.00 19.52 O ATOM 224 CG2 THR A 49 14.232 1.401 13.467 1.00 19.48 C ATOM 225 HG1 THR A 49 13.913 1.445 10.907 1.00 0.00 H ATOM 226 H THR A 49 14.339 4.261 12.879 1.00 0.00 H ATOM 227 N VAL A 50 18.060 2.719 11.468 1.00 18.93 N ATOM 228 CA VAL A 50 18.938 3.013 10.334 1.00 19.21 C ATOM 229 C VAL A 50 18.180 2.903 9.004 1.00 19.12 C ATOM 230 O VAL A 50 18.403 3.693 8.080 1.00 18.88 O ATOM 231 CB VAL A 50 20.224 2.141 10.361 1.00 19.51 C ATOM 232 CG1 VAL A 50 21.066 2.368 9.115 1.00 19.52 C ATOM 233 CG2 VAL A 50 21.048 2.461 11.603 1.00 19.93 C ATOM 234 H VAL A 50 18.302 1.938 12.111 1.00 0.00 H ATOM 235 N LYS A 51 17.265 1.936 8.922 1.00 19.48 N ATOM 236 CA LYS A 51 16.389 1.775 7.761 1.00 19.79 C ATOM 237 C LYS A 51 15.561 3.037 7.470 1.00 19.77 C ATOM 238 O LYS A 51 15.424 3.449 6.314 1.00 20.03 O ATOM 239 CB LYS A 51 15.475 0.562 7.968 1.00 21.25 C ATOM 240 CG LYS A 51 14.487 0.294 6.843 1.00 23.14 C ATOM 241 CD LYS A 51 13.591 -0.889 7.194 1.00 25.22 C ATOM 242 CE LYS A 51 12.368 -0.948 6.305 1.00 27.65 C ATOM 243 NZ LYS A 51 12.702 -1.310 4.904 1.00 28.79 N ATOM 244 HZ1 LYS A 51 13.352 -0.601 4.509 1.00 0.00 H ATOM 245 HZ2 LYS A 51 13.156 -2.245 4.888 1.00 0.00 H ATOM 246 HZ3 LYS A 51 11.831 -1.337 4.337 1.00 0.00 H ATOM 247 H LYS A 51 17.170 1.270 9.715 1.00 0.00 H ATOM 248 N GLU A 52 15.029 3.648 8.527 1.00 18.58 N ATOM 249 CA GLU A 52 14.277 4.889 8.401 1.00 18.50 C ATOM 250 C GLU A 52 15.178 6.021 7.925 1.00 17.20 C ATOM 251 O GLU A 52 14.782 6.807 7.064 1.00 16.97 O ATOM 252 CB GLU A 52 13.620 5.268 9.730 1.00 19.29 C ATOM 253 CG GLU A 52 12.364 4.472 10.035 1.00 20.88 C ATOM 254 CD GLU A 52 11.823 4.742 11.425 1.00 21.90 C ATOM 255 OE1 GLU A 52 10.590 4.669 11.598 1.00 25.60 O ATOM 256 OE2 GLU A 52 12.615 5.025 12.347 1.00 21.61 O ATOM 257 H GLU A 52 15.154 3.227 9.470 1.00 0.00 H ATOM 258 N VAL A 53 16.383 6.084 8.488 1.00 16.88 N ATOM 259 CA VAL A 53 17.358 7.129 8.140 1.00 15.92 C ATOM 260 C VAL A 53 17.675 7.063 6.646 1.00 16.29 C ATOM 261 O VAL A 53 17.608 8.080 5.956 1.00 16.01 O ATOM 262 CB VAL A 53 18.640 7.045 9.000 1.00 15.75 C ATOM 263 CG1 VAL A 53 19.748 7.966 8.450 1.00 15.44 C ATOM 264 CG2 VAL A 53 18.322 7.379 10.460 1.00 15.59 C ATOM 265 H VAL A 53 16.644 5.370 9.198 1.00 0.00 H ATOM 266 N MET A 54 17.962 5.861 6.149 1.00 16.94 N ATOM 267 CA MET A 54 18.241 5.662 4.723 1.00 17.02 C ATOM 268 C MET A 54 17.028 5.965 3.846 1.00 17.35 C ATOM 269 O MET A 54 17.157 6.552 2.772 1.00 17.10 O ATOM 270 CB MET A 54 18.776 4.253 4.469 1.00 16.89 C ATOM 271 CG MET A 54 20.250 4.096 4.823 1.00 16.87 C ATOM 272 SD MET A 54 21.303 5.105 3.764 1.00 16.37 S ATOM 273 CE MET A 54 21.118 4.260 2.196 1.00 16.29 C ATOM 274 H MET A 54 17.989 5.042 6.789 1.00 0.00 H ATOM 275 N HIS A 55 15.842 5.571 4.309 1.00 17.33 N ATOM 276 CA HIS A 55 14.618 5.898 3.589 1.00 17.43 C ATOM 277 C HIS A 55 14.468 7.413 3.390 1.00 17.46 C ATOM 278 O HIS A 55 14.254 7.888 2.270 1.00 17.82 O ATOM 279 CB HIS A 55 13.377 5.337 4.302 1.00 18.67 C ATOM 280 CG HIS A 55 12.091 5.865 3.749 1.00 19.75 C ATOM 281 ND1 HIS A 55 11.535 5.392 2.579 1.00 20.33 N ATOM 282 CD2 HIS A 55 11.279 6.861 4.176 1.00 20.34 C ATOM 283 CE1 HIS A 55 10.427 6.064 2.319 1.00 20.52 C ATOM 284 NE2 HIS A 55 10.248 6.960 3.274 1.00 21.13 N ATOM 285 H HIS A 55 15.790 5.025 5.193 1.00 0.00 H ATOM 286 N TYR A 56 14.573 8.165 4.485 1.00 16.46 N ATOM 287 CA TYR A 56 14.363 9.605 4.422 1.00 16.30 C ATOM 288 C TYR A 56 15.483 10.346 3.690 1.00 15.54 C ATOM 289 O TYR A 56 15.224 11.342 3.028 1.00 15.48 O ATOM 290 CB TYR A 56 14.102 10.182 5.817 1.00 16.55 C ATOM 291 CG TYR A 56 12.733 9.810 6.349 1.00 18.15 C ATOM 292 CD1 TYR A 56 11.577 10.313 5.756 1.00 18.59 C ATOM 293 CD2 TYR A 56 12.603 8.961 7.444 1.00 18.58 C ATOM 294 CE1 TYR A 56 10.316 9.971 6.237 1.00 19.45 C ATOM 295 CE2 TYR A 56 11.344 8.613 7.938 1.00 19.65 C ATOM 296 CZ TYR A 56 10.212 9.123 7.328 1.00 20.07 C ATOM 297 OH TYR A 56 8.969 8.784 7.819 1.00 22.71 O ATOM 298 HH TYR A 56 8.895 9.080 8.761 1.00 0.00 H ATOM 299 H TYR A 56 14.807 7.719 5.395 1.00 0.00 H ATOM 300 N LEU A 57 16.712 9.847 3.792 1.00 15.08 N ATOM 301 CA LEU A 57 17.816 10.419 3.019 1.00 16.27 C ATOM 302 C LEU A 57 17.580 10.243 1.525 1.00 15.98 C ATOM 303 O LEU A 57 17.836 11.151 0.735 1.00 15.30 O ATOM 304 CB LEU A 57 19.156 9.793 3.409 1.00 17.40 C ATOM 305 CG LEU A 57 19.942 10.427 4.554 1.00 18.31 C ATOM 306 CD1 LEU A 57 21.188 9.614 4.814 1.00 18.64 C ATOM 307 CD2 LEU A 57 20.314 11.882 4.256 1.00 18.98 C ATOM 308 H LEU A 57 16.890 9.043 4.427 1.00 0.00 H ATOM 309 N GLY A 58 17.071 9.071 1.145 1.00 15.93 N ATOM 310 CA GLY A 58 16.713 8.819 -0.248 1.00 16.05 C ATOM 311 C GLY A 58 15.628 9.776 -0.703 1.00 16.26 C ATOM 312 O GLY A 58 15.712 10.368 -1.779 1.00 16.24 O ATOM 313 H GLY A 58 16.926 8.323 1.853 1.00 0.00 H ATOM 314 N GLN A 59 14.599 9.939 0.130 1.00 16.57 N ATOM 315 CA GLN A 59 13.516 10.863 -0.185 1.00 17.89 C ATOM 316 C GLN A 59 13.988 12.319 -0.294 1.00 16.01 C ATOM 317 O GLN A 59 13.518 13.067 -1.152 1.00 16.37 O ATOM 318 CB GLN A 59 12.366 10.719 0.823 1.00 19.76 C ATOM 319 CG GLN A 59 11.576 9.422 0.654 1.00 23.26 C ATOM 320 CD GLN A 59 11.209 9.148 -0.800 1.00 25.11 C ATOM 321 OE1 GLN A 59 10.447 9.895 -1.408 1.00 28.09 O ATOM 322 NE2 GLN A 59 11.769 8.080 -1.365 1.00 27.69 N ATOM 323 HE22 GLN A 59 12.409 7.475 -0.812 1.00 0.00 H ATOM 324 HE21 GLN A 59 11.567 7.851 -2.359 1.00 0.00 H ATOM 325 H GLN A 59 14.569 9.399 1.018 1.00 0.00 H ATOM 326 N TYR A 60 14.934 12.702 0.565 1.00 15.07 N ATOM 327 CA TYR A 60 15.540 14.028 0.531 1.00 14.27 C ATOM 328 C TYR A 60 16.213 14.283 -0.811 1.00 14.05 C ATOM 329 O TYR A 60 16.000 15.319 -1.442 1.00 13.98 O ATOM 330 CB TYR A 60 16.548 14.161 1.669 1.00 13.81 C ATOM 331 CG TYR A 60 17.258 15.495 1.767 1.00 14.02 C ATOM 332 CD1 TYR A 60 16.665 16.569 2.429 1.00 14.13 C ATOM 333 CD2 TYR A 60 18.531 15.671 1.222 1.00 13.94 C ATOM 334 CE1 TYR A 60 17.316 17.789 2.550 1.00 14.50 C ATOM 335 CE2 TYR A 60 19.195 16.892 1.329 1.00 14.33 C ATOM 336 CZ TYR A 60 18.581 17.939 1.999 1.00 14.21 C ATOM 337 OH TYR A 60 19.207 19.142 2.123 1.00 14.81 O ATOM 338 HH TYR A 60 19.388 19.513 1.223 1.00 0.00 H ATOM 339 H TYR A 60 15.253 12.027 1.289 1.00 0.00 H ATOM 340 N ILE A 61 17.029 13.325 -1.240 1.00 13.88 N ATOM 341 CA ILE A 61 17.678 13.410 -2.544 1.00 13.99 C ATOM 342 C ILE A 61 16.655 13.597 -3.669 1.00 14.67 C ATOM 343 O ILE A 61 16.864 14.409 -4.578 1.00 14.86 O ATOM 344 CB ILE A 61 18.584 12.195 -2.783 1.00 13.60 C ATOM 345 CG1 ILE A 61 19.783 12.273 -1.835 1.00 13.74 C ATOM 346 CG2 ILE A 61 19.067 12.136 -4.239 1.00 13.94 C ATOM 347 CD1 ILE A 61 20.513 10.966 -1.667 1.00 14.17 C ATOM 348 H ILE A 61 17.208 12.499 -0.634 1.00 0.00 H ATOM 349 N MET A 62 15.536 12.880 -3.578 1.00 16.10 N ATOM 350 CA MET A 62 14.489 12.997 -4.591 1.00 17.32 C ATOM 351 C MET A 62 13.778 14.355 -4.563 1.00 18.71 C ATOM 352 O MET A 62 13.649 14.997 -5.599 1.00 19.20 O ATOM 353 CB MET A 62 13.487 11.836 -4.498 1.00 17.70 C ATOM 354 CG MET A 62 14.113 10.453 -4.656 1.00 18.03 C ATOM 355 SD MET A 62 15.173 10.265 -6.114 1.00 18.78 S ATOM 356 CE MET A 62 13.976 10.478 -7.436 1.00 18.65 C ATOM 357 H MET A 62 15.406 12.230 -2.777 1.00 0.00 H ATOM 358 N VAL A 63 13.340 14.798 -3.382 1.00 19.64 N ATOM 359 CA VAL A 63 12.639 16.090 -3.274 1.00 22.08 C ATOM 360 C VAL A 63 13.517 17.312 -3.598 1.00 21.38 C ATOM 361 O VAL A 63 13.026 18.301 -4.156 1.00 23.61 O ATOM 362 CB VAL A 63 11.891 16.270 -1.913 1.00 22.79 C ATOM 363 CG1 VAL A 63 11.014 15.059 -1.608 1.00 23.81 C ATOM 364 CG2 VAL A 63 12.850 16.541 -0.767 1.00 23.31 C ATOM 365 H VAL A 63 13.495 14.225 -2.528 1.00 0.00 H ATOM 366 N LYS A 64 14.811 17.233 -3.272 1.00 20.69 N ATOM 367 CA LYS A 64 15.758 18.328 -3.520 1.00 20.56 C ATOM 368 C LYS A 64 16.377 18.267 -4.926 1.00 19.76 C ATOM 369 O LYS A 64 17.189 19.119 -5.292 1.00 20.28 O ATOM 370 CB LYS A 64 16.862 18.357 -2.451 1.00 21.42 C ATOM 371 CG LYS A 64 16.390 18.700 -1.025 1.00 22.50 C ATOM 372 CD LYS A 64 15.942 20.162 -0.868 1.00 24.13 C ATOM 373 CE LYS A 64 17.118 21.146 -0.845 1.00 24.37 C ATOM 374 NZ LYS A 64 17.764 21.267 0.497 1.00 25.71 N ATOM 375 HZ1 LYS A 64 17.063 21.601 1.189 1.00 0.00 H ATOM 376 HZ2 LYS A 64 18.127 20.338 0.790 1.00 0.00 H ATOM 377 HZ3 LYS A 64 18.550 21.946 0.442 1.00 0.00 H ATOM 378 H LYS A 64 15.161 16.362 -2.825 1.00 0.00 H ATOM 379 N GLN A 65 15.989 17.248 -5.698 1.00 19.34 N ATOM 380 CA GLN A 65 16.453 17.052 -7.084 1.00 19.40 C ATOM 381 C GLN A 65 17.972 16.931 -7.172 1.00 17.49 C ATOM 382 O GLN A 65 18.587 17.545 -8.041 1.00 17.41 O ATOM 383 CB GLN A 65 16.040 18.209 -8.009 1.00 22.18 C ATOM 384 CG GLN A 65 14.586 18.565 -8.110 1.00 24.73 C ATOM 385 CD GLN A 65 14.389 19.802 -8.983 1.00 26.76 C ATOM 386 OE1 GLN A 65 14.240 20.919 -8.477 1.00 29.11 O ATOM 387 NE2 GLN A 65 14.430 19.613 -10.295 1.00 27.64 N ATOM 388 HE22 GLN A 65 14.557 18.655 -10.679 1.00 0.00 H ATOM 389 HE21 GLN A 65 14.335 20.423 -10.940 1.00 0.00 H ATOM 390 H GLN A 65 15.323 16.555 -5.300 1.00 0.00 H ATOM 391 N LEU A 66 18.582 16.146 -6.285 1.00 14.72 N ATOM 392 CA LEU A 66 20.038 16.044 -6.275 1.00 13.79 C ATOM 393 C LEU A 66 20.541 14.904 -7.153 1.00 12.97 C ATOM 394 O LEU A 66 21.722 14.821 -7.456 1.00 13.41 O ATOM 395 CB LEU A 66 20.566 15.893 -4.842 1.00 13.38 C ATOM 396 CG LEU A 66 20.125 16.972 -3.854 1.00 13.48 C ATOM 397 CD1 LEU A 66 20.690 16.673 -2.480 1.00 13.72 C ATOM 398 CD2 LEU A 66 20.532 18.373 -4.317 1.00 13.68 C ATOM 399 H LEU A 66 18.019 15.605 -5.598 1.00 0.00 H ATOM 400 N TYR A 67 19.633 14.032 -7.572 1.00 13.08 N ATOM 401 CA TYR A 67 19.989 12.903 -8.433 1.00 12.73 C ATOM 402 C TYR A 67 20.247 13.364 -9.867 1.00 12.78 C ATOM 403 O TYR A 67 19.764 14.423 -10.273 1.00 12.30 O ATOM 404 CB TYR A 67 18.847 11.883 -8.429 1.00 13.29 C ATOM 405 CG TYR A 67 17.515 12.461 -8.866 1.00 14.27 C ATOM 406 CD1 TYR A 67 17.093 12.343 -10.188 1.00 14.92 C ATOM 407 CD2 TYR A 67 16.680 13.129 -7.961 1.00 15.11 C ATOM 408 CE1 TYR A 67 15.881 12.864 -10.600 1.00 15.60 C ATOM 409 CE2 TYR A 67 15.465 13.670 -8.368 1.00 15.75 C ATOM 410 CZ TYR A 67 15.075 13.534 -9.692 1.00 16.06 C ATOM 411 OH TYR A 67 13.867 14.051 -10.103 1.00 18.01 O ATOM 412 HH TYR A 67 13.135 13.626 -9.589 1.00 0.00 H ATOM 413 H TYR A 67 18.642 14.154 -7.281 1.00 0.00 H ATOM 414 N ASP A 68 21.009 12.574 -10.620 1.00 12.56 N ATOM 415 CA ASP A 68 21.159 12.782 -12.065 1.00 13.18 C ATOM 416 C ASP A 68 20.154 11.894 -12.817 1.00 13.28 C ATOM 417 O ASP A 68 20.261 10.666 -12.820 1.00 13.13 O ATOM 418 CB ASP A 68 22.600 12.485 -12.504 1.00 14.78 C ATOM 419 CG ASP A 68 22.899 12.942 -13.934 1.00 16.55 C ATOM 420 OD1 ASP A 68 21.996 12.972 -14.791 1.00 16.57 O ATOM 421 OD2 ASP A 68 24.070 13.285 -14.208 1.00 18.61 O ATOM 422 H ASP A 68 21.514 11.784 -10.170 1.00 0.00 H ATOM 423 N GLN A 69 19.175 12.534 -13.454 1.00 13.52 N ATOM 424 CA GLN A 69 18.128 11.830 -14.194 1.00 14.68 C ATOM 425 C GLN A 69 18.667 10.989 -15.356 1.00 15.45 C ATOM 426 O GLN A 69 18.103 9.945 -15.675 1.00 14.86 O ATOM 427 CB GLN A 69 17.082 12.831 -14.694 1.00 14.79 C ATOM 428 CG GLN A 69 15.926 12.211 -15.484 1.00 15.84 C ATOM 429 CD GLN A 69 14.992 11.401 -14.612 1.00 16.66 C ATOM 430 OE1 GLN A 69 14.649 11.816 -13.512 1.00 17.47 O ATOM 431 NE2 GLN A 69 14.566 10.243 -15.108 1.00 18.50 N ATOM 432 HE22 GLN A 69 14.884 9.931 -16.048 1.00 0.00 H ATOM 433 HE21 GLN A 69 13.914 9.649 -14.556 1.00 0.00 H ATOM 434 H GLN A 69 19.154 13.573 -13.424 1.00 0.00 H ATOM 435 N GLN A 70 19.764 11.433 -15.965 1.00 16.51 N ATOM 436 CA GLN A 70 20.376 10.738 -17.116 1.00 19.37 C ATOM 437 C GLN A 70 21.473 9.733 -16.755 1.00 20.39 C ATOM 438 O GLN A 70 21.837 8.876 -17.571 1.00 22.68 O ATOM 439 CB GLN A 70 20.954 11.760 -18.092 1.00 20.36 C ATOM 440 CG GLN A 70 19.906 12.610 -18.783 1.00 22.56 C ATOM 441 CD GLN A 70 20.471 13.373 -19.953 1.00 23.50 C ATOM 442 OE1 GLN A 70 21.186 14.364 -19.785 1.00 25.41 O ATOM 443 NE2 GLN A 70 20.154 12.915 -21.156 1.00 25.37 N ATOM 444 HE22 GLN A 70 19.548 12.075 -21.250 1.00 0.00 H ATOM 445 HE21 GLN A 70 20.512 13.395 -22.006 1.00 0.00 H ATOM 446 H GLN A 70 20.209 12.306 -15.616 1.00 0.00 H ATOM 447 N GLU A 71 22.025 9.876 -15.556 1.00 21.21 N ATOM 448 CA GLU A 71 23.071 8.988 -15.044 1.00 21.47 C ATOM 449 C GLU A 71 22.657 8.646 -13.628 1.00 20.25 C ATOM 450 O GLU A 71 23.220 9.162 -12.654 1.00 19.40 O ATOM 451 CB GLU A 71 24.448 9.672 -15.051 1.00 23.36 C ATOM 452 CG GLU A 71 24.969 10.118 -16.427 1.00 25.27 C ATOM 453 CD GLU A 71 25.305 8.959 -17.361 1.00 26.93 C ATOM 454 OE1 GLU A 71 25.349 9.182 -18.588 1.00 29.30 O ATOM 455 OE2 GLU A 71 25.536 7.833 -16.879 1.00 28.03 O ATOM 456 H GLU A 71 21.699 10.656 -14.951 1.00 0.00 H ATOM 457 N GLN A 72 21.656 7.773 -13.522 1.00 18.72 N ATOM 458 CA GLN A 72 20.947 7.539 -12.261 1.00 18.48 C ATOM 459 C GLN A 72 21.741 6.795 -11.204 1.00 18.54 C ATOM 460 O GLN A 72 21.167 6.263 -10.268 1.00 20.64 O ATOM 461 CB GLN A 72 19.597 6.859 -12.511 1.00 18.78 C ATOM 462 CG GLN A 72 18.659 7.710 -13.356 1.00 19.45 C ATOM 463 CD GLN A 72 17.258 7.157 -13.487 1.00 20.25 C ATOM 464 OE1 GLN A 72 16.844 6.243 -12.761 1.00 21.64 O ATOM 465 NE2 GLN A 72 16.505 7.726 -14.417 1.00 20.80 N ATOM 466 HE22 GLN A 72 16.894 8.491 -15.005 1.00 0.00 H ATOM 467 HE21 GLN A 72 15.525 7.408 -14.559 1.00 0.00 H ATOM 468 H GLN A 72 21.367 7.238 -14.366 1.00 0.00 H ATOM 469 N HIS A 73 23.060 6.766 -11.338 1.00 17.72 N ATOM 470 CA HIS A 73 23.871 6.330 -10.211 1.00 17.61 C ATOM 471 C HIS A 73 24.415 7.518 -9.432 1.00 15.51 C ATOM 472 O HIS A 73 24.835 7.361 -8.294 1.00 14.85 O ATOM 473 CB HIS A 73 24.992 5.371 -10.632 1.00 19.33 C ATOM 474 CG HIS A 73 25.948 5.945 -11.629 1.00 20.77 C ATOM 475 ND1 HIS A 73 27.205 6.393 -11.286 1.00 22.04 N ATOM 476 CD2 HIS A 73 25.836 6.128 -12.966 1.00 21.99 C ATOM 477 CE1 HIS A 73 27.825 6.832 -12.367 1.00 21.85 C ATOM 478 NE2 HIS A 73 27.015 6.686 -13.399 1.00 22.57 N ATOM 479 H HIS A 73 23.507 7.050 -12.233 1.00 0.00 H ATOM 480 N MET A 74 24.389 8.708 -10.035 1.00 14.21 N ATOM 481 CA MET A 74 25.040 9.881 -9.438 1.00 12.93 C ATOM 482 C MET A 74 24.136 10.759 -8.589 1.00 12.21 C ATOM 483 O MET A 74 22.997 11.026 -8.954 1.00 11.79 O ATOM 484 CB MET A 74 25.694 10.741 -10.520 1.00 13.92 C ATOM 485 CG MET A 74 26.870 10.070 -11.223 1.00 14.56 C ATOM 486 SD MET A 74 28.182 9.538 -10.110 1.00 15.27 S ATOM 487 CE MET A 74 28.651 11.083 -9.323 1.00 15.55 C ATOM 488 H MET A 74 23.898 8.807 -10.946 1.00 0.00 H ATOM 489 N VAL A 75 24.668 11.183 -7.445 1.00 11.25 N ATOM 490 CA VAL A 75 24.038 12.201 -6.601 1.00 11.14 C ATOM 491 C VAL A 75 24.979 13.408 -6.575 1.00 10.79 C ATOM 492 O VAL A 75 26.170 13.262 -6.293 1.00 10.99 O ATOM 493 CB VAL A 75 23.795 11.679 -5.159 1.00 11.02 C ATOM 494 CG1 VAL A 75 23.252 12.783 -4.242 1.00 11.42 C ATOM 495 CG2 VAL A 75 22.832 10.487 -5.173 1.00 11.02 C ATOM 496 H VAL A 75 25.572 10.773 -7.136 1.00 0.00 H ATOM 497 N TYR A 76 24.447 14.588 -6.888 1.00 10.66 N ATOM 498 CA TYR A 76 25.241 15.810 -6.897 1.00 11.12 C ATOM 499 C TYR A 76 24.811 16.671 -5.725 1.00 11.54 C ATOM 500 O TYR A 76 23.842 17.422 -5.808 1.00 11.99 O ATOM 501 CB TYR A 76 25.100 16.543 -8.238 1.00 11.19 C ATOM 502 CG TYR A 76 25.865 15.866 -9.338 1.00 11.27 C ATOM 503 CD1 TYR A 76 25.206 15.219 -10.378 1.00 11.49 C ATOM 504 CD2 TYR A 76 27.262 15.834 -9.319 1.00 11.40 C ATOM 505 CE1 TYR A 76 25.917 14.560 -11.381 1.00 12.15 C ATOM 506 CE2 TYR A 76 27.970 15.178 -10.309 1.00 11.83 C ATOM 507 CZ TYR A 76 27.294 14.550 -11.338 1.00 12.03 C ATOM 508 OH TYR A 76 28.000 13.909 -12.337 1.00 13.16 O ATOM 509 HH TYR A 76 27.366 13.516 -12.988 1.00 0.00 H ATOM 510 H TYR A 76 23.437 14.639 -7.133 1.00 0.00 H ATOM 511 N CYS A 77 25.543 16.520 -4.625 1.00 11.60 N ATOM 512 CA CYS A 77 25.164 17.075 -3.337 1.00 12.17 C ATOM 513 C CYS A 77 25.949 18.338 -2.966 1.00 12.27 C ATOM 514 O CYS A 77 25.694 18.946 -1.921 1.00 12.62 O ATOM 515 CB CYS A 77 25.341 16.007 -2.246 1.00 12.53 C ATOM 516 SG CYS A 77 26.952 15.158 -2.327 1.00 12.97 S ATOM 517 H CYS A 77 26.429 15.979 -4.690 1.00 0.00 H ATOM 518 N GLY A 78 26.897 18.738 -3.813 1.00 12.76 N ATOM 519 CA GLY A 78 27.703 19.940 -3.532 1.00 13.87 C ATOM 520 C GLY A 78 26.808 21.166 -3.424 1.00 14.80 C ATOM 521 O GLY A 78 25.898 21.331 -4.217 1.00 15.71 O ATOM 522 H GLY A 78 27.070 18.195 -4.683 1.00 0.00 H ATOM 523 N GLY A 79 27.045 22.007 -2.419 1.00 16.57 N ATOM 524 CA GLY A 79 26.199 23.200 -2.209 1.00 17.26 C ATOM 525 C GLY A 79 24.867 22.943 -1.516 1.00 17.75 C ATOM 526 O GLY A 79 24.048 23.861 -1.345 1.00 18.83 O ATOM 527 H GLY A 79 27.838 21.821 -1.772 1.00 0.00 H ATOM 528 N ASP A 80 24.636 21.687 -1.149 1.00 15.94 N ATOM 529 CA ASP A 80 23.535 21.309 -0.277 1.00 14.87 C ATOM 530 C ASP A 80 24.153 20.909 1.048 1.00 14.01 C ATOM 531 O ASP A 80 25.312 20.494 1.099 1.00 14.12 O ATOM 532 CB ASP A 80 22.766 20.119 -0.867 1.00 14.81 C ATOM 533 CG ASP A 80 21.470 19.845 -0.139 1.00 15.37 C ATOM 534 OD1 ASP A 80 20.425 20.364 -0.580 1.00 16.66 O ATOM 535 OD2 ASP A 80 21.493 19.123 0.878 1.00 14.89 O ATOM 536 H ASP A 80 25.270 20.942 -1.501 1.00 0.00 H ATOM 537 N LEU A 81 23.382 21.019 2.127 1.00 13.68 N ATOM 538 CA LEU A 81 23.850 20.586 3.434 1.00 13.50 C ATOM 539 C LEU A 81 24.316 19.125 3.431 1.00 12.87 C ATOM 540 O LEU A 81 25.232 18.757 4.165 1.00 13.12 O ATOM 541 CB LEU A 81 22.756 20.800 4.482 1.00 14.11 C ATOM 542 CG LEU A 81 23.086 20.466 5.942 1.00 14.25 C ATOM 543 CD1 LEU A 81 24.275 21.272 6.505 1.00 15.12 C ATOM 544 CD2 LEU A 81 21.837 20.655 6.804 1.00 15.35 C ATOM 545 H LEU A 81 22.428 21.422 2.034 1.00 0.00 H ATOM 546 N LEU A 82 23.705 18.302 2.581 1.00 13.12 N ATOM 547 CA LEU A 82 24.124 16.911 2.464 1.00 12.63 C ATOM 548 C LEU A 82 25.576 16.793 2.003 1.00 11.89 C ATOM 549 O LEU A 82 26.339 15.995 2.556 1.00 10.91 O ATOM 550 CB LEU A 82 23.196 16.119 1.536 1.00 12.53 C ATOM 551 CG LEU A 82 23.528 14.630 1.337 1.00 12.81 C ATOM 552 CD1 LEU A 82 23.532 13.862 2.666 1.00 13.30 C ATOM 553 CD2 LEU A 82 22.545 14.008 0.342 1.00 13.29 C ATOM 554 H LEU A 82 22.922 18.655 1.995 1.00 0.00 H ATOM 555 N GLY A 83 25.945 17.593 0.996 1.00 12.11 N ATOM 556 CA GLY A 83 27.329 17.671 0.542 1.00 12.55 C ATOM 557 C GLY A 83 28.288 18.125 1.617 1.00 13.19 C ATOM 558 O GLY A 83 29.409 17.628 1.708 1.00 13.05 O ATOM 559 H GLY A 83 25.225 18.176 0.524 1.00 0.00 H ATOM 560 N GLU A 84 27.841 19.067 2.446 1.00 13.82 N ATOM 561 CA GLU A 84 28.661 19.537 3.551 1.00 15.56 C ATOM 562 C GLU A 84 28.950 18.406 4.542 1.00 14.97 C ATOM 563 O GLU A 84 30.089 18.218 4.955 1.00 15.33 O ATOM 564 CB GLU A 84 28.012 20.752 4.231 1.00 17.81 C ATOM 565 CG GLU A 84 28.815 21.348 5.385 1.00 21.19 C ATOM 566 CD GLU A 84 30.212 21.830 4.984 1.00 23.32 C ATOM 567 OE1 GLU A 84 31.126 21.734 5.830 1.00 26.29 O ATOM 568 OE2 GLU A 84 30.402 22.302 3.838 1.00 25.34 O ATOM 569 H GLU A 84 26.894 19.471 2.301 1.00 0.00 H ATOM 570 N LEU A 85 27.927 17.619 4.873 1.00 14.56 N ATOM 571 CA LEU A 85 28.103 16.464 5.765 1.00 14.64 C ATOM 572 C LEU A 85 29.015 15.385 5.188 1.00 14.30 C ATOM 573 O LEU A 85 29.820 14.792 5.905 1.00 14.40 O ATOM 574 CB LEU A 85 26.755 15.843 6.128 1.00 15.28 C ATOM 575 CG LEU A 85 25.812 16.637 7.024 1.00 16.01 C ATOM 576 CD1 LEU A 85 24.595 15.764 7.318 1.00 15.99 C ATOM 577 CD2 LEU A 85 26.514 17.054 8.320 1.00 16.66 C ATOM 578 H LEU A 85 26.982 17.827 4.491 1.00 0.00 H ATOM 579 N LEU A 86 28.883 15.132 3.887 1.00 14.05 N ATOM 580 CA LEU A 86 29.717 14.137 3.220 1.00 14.62 C ATOM 581 C LEU A 86 31.134 14.622 2.967 1.00 14.97 C ATOM 582 O LEU A 86 32.053 13.815 2.808 1.00 16.73 O ATOM 583 CB LEU A 86 29.087 13.749 1.887 1.00 14.38 C ATOM 584 CG LEU A 86 27.852 12.869 2.013 1.00 15.29 C ATOM 585 CD1 LEU A 86 27.137 12.831 0.691 1.00 15.19 C ATOM 586 CD2 LEU A 86 28.289 11.471 2.436 1.00 15.69 C ATOM 587 H LEU A 86 28.172 15.654 3.336 1.00 0.00 H ATOM 588 N GLY A 87 31.303 15.941 2.910 1.00 14.76 N ATOM 589 CA GLY A 87 32.566 16.532 2.465 1.00 15.14 C ATOM 590 C GLY A 87 32.809 16.232 0.995 1.00 15.16 C ATOM 591 O GLY A 87 33.950 16.045 0.573 1.00 16.51 O ATOM 592 H GLY A 87 30.520 16.566 3.188 1.00 0.00 H ATOM 593 N ARG A 88 31.732 16.177 0.214 1.00 14.66 N ATOM 594 CA ARG A 88 31.818 15.823 -1.199 1.00 14.41 C ATOM 595 C ARG A 88 30.903 16.658 -2.073 1.00 13.48 C ATOM 596 O ARG A 88 29.846 17.118 -1.636 1.00 13.82 O ATOM 597 CB ARG A 88 31.461 14.351 -1.402 1.00 15.38 C ATOM 598 CG ARG A 88 32.479 13.372 -0.839 1.00 16.72 C ATOM 599 CD ARG A 88 32.058 11.954 -1.120 1.00 18.31 C ATOM 600 NE ARG A 88 32.214 11.616 -2.533 1.00 19.38 N ATOM 601 CZ ARG A 88 33.292 11.040 -3.053 1.00 20.43 C ATOM 602 NH1 ARG A 88 34.330 10.726 -2.278 1.00 21.87 N ATOM 603 NH2 ARG A 88 33.328 10.772 -4.352 1.00 21.59 N ATOM 604 HE ARG A 88 31.428 11.842 -3.175 1.00 0.00 H ATOM 605 HH12 ARG A 88 35.171 10.275 -2.692 1.00 0.00 H ATOM 606 HH11 ARG A 88 34.299 10.932 -1.259 1.00 0.00 H ATOM 607 HH22 ARG A 88 34.168 10.321 -4.767 1.00 0.00 H ATOM 608 HH21 ARG A 88 32.516 11.013 -4.955 1.00 0.00 H ATOM 609 H ARG A 88 30.801 16.393 0.624 1.00 0.00 H ATOM 610 N GLN A 89 31.315 16.840 -3.319 1.00 12.93 N ATOM 611 CA GLN A 89 30.466 17.466 -4.320 1.00 13.21 C ATOM 612 C GLN A 89 29.475 16.460 -4.903 1.00 12.05 C ATOM 613 O GLN A 89 28.401 16.835 -5.374 1.00 11.12 O ATOM 614 CB GLN A 89 31.321 18.015 -5.469 1.00 14.22 C ATOM 615 CG GLN A 89 32.379 19.035 -5.066 1.00 16.37 C ATOM 616 CD GLN A 89 31.818 20.429 -4.947 1.00 17.37 C ATOM 617 OE1 GLN A 89 30.615 20.620 -4.791 1.00 18.46 O ATOM 618 NE2 GLN A 89 32.691 21.422 -5.034 1.00 18.77 N ATOM 619 HE22 GLN A 89 33.702 21.216 -5.166 1.00 0.00 H ATOM 620 HE21 GLN A 89 32.365 22.408 -4.970 1.00 0.00 H ATOM 621 H GLN A 89 32.270 16.527 -3.588 1.00 0.00 H ATOM 622 N SER A 90 29.860 15.182 -4.894 1.00 11.19 N ATOM 623 CA SER A 90 29.113 14.146 -5.582 1.00 11.15 C ATOM 624 C SER A 90 29.392 12.808 -4.944 1.00 10.82 C ATOM 625 O SER A 90 30.427 12.635 -4.289 1.00 11.11 O ATOM 626 CB SER A 90 29.538 14.083 -7.054 1.00 11.03 C ATOM 627 OG SER A 90 30.869 13.603 -7.185 1.00 11.67 O ATOM 628 HG SER A 90 30.930 12.693 -6.799 1.00 0.00 H ATOM 629 H SER A 90 30.724 14.920 -4.377 1.00 0.00 H ATOM 630 N PHE A 91 28.477 11.863 -5.131 1.00 10.59 N ATOM 631 CA PHE A 91 28.805 10.461 -4.864 1.00 10.70 C ATOM 632 C PHE A 91 28.006 9.548 -5.766 1.00 10.95 C ATOM 633 O PHE A 91 26.992 9.953 -6.320 1.00 10.52 O ATOM 634 CB PHE A 91 28.665 10.085 -3.373 1.00 11.10 C ATOM 635 CG PHE A 91 27.250 10.046 -2.863 1.00 11.24 C ATOM 636 CD1 PHE A 91 26.522 8.854 -2.867 1.00 11.92 C ATOM 637 CD2 PHE A 91 26.652 11.196 -2.345 1.00 11.34 C ATOM 638 CE1 PHE A 91 25.202 8.821 -2.376 1.00 12.24 C ATOM 639 CE2 PHE A 91 25.348 11.170 -1.853 1.00 11.96 C ATOM 640 CZ PHE A 91 24.624 9.986 -1.870 1.00 11.99 C ATOM 641 H PHE A 91 27.527 12.119 -5.467 1.00 0.00 H ATOM 642 N SER A 92 28.485 8.319 -5.915 1.00 11.43 N ATOM 643 CA SER A 92 27.780 7.320 -6.715 1.00 11.87 C ATOM 644 C SER A 92 27.132 6.288 -5.805 1.00 11.62 C ATOM 645 O SER A 92 27.745 5.829 -4.841 1.00 11.74 O ATOM 646 CB SER A 92 28.766 6.589 -7.624 1.00 12.31 C ATOM 647 OG SER A 92 28.115 5.535 -8.317 1.00 12.53 O ATOM 648 HG SER A 92 28.768 5.073 -8.901 1.00 0.00 H ATOM 649 H SER A 92 29.380 8.062 -5.453 1.00 0.00 H ATOM 650 N VAL A 93 25.908 5.896 -6.136 1.00 12.02 N ATOM 651 CA VAL A 93 25.211 4.855 -5.377 1.00 12.61 C ATOM 652 C VAL A 93 25.833 3.482 -5.622 1.00 13.12 C ATOM 653 O VAL A 93 25.510 2.523 -4.914 1.00 13.98 O ATOM 654 CB VAL A 93 23.678 4.841 -5.630 1.00 13.17 C ATOM 655 CG1 VAL A 93 23.055 6.186 -5.192 1.00 13.86 C ATOM 656 CG2 VAL A 93 23.330 4.491 -7.068 1.00 13.87 C ATOM 657 H VAL A 93 25.434 6.337 -6.950 1.00 0.00 H ATOM 658 N LYS A 94 26.750 3.405 -6.584 1.00 13.19 N ATOM 659 CA LYS A 94 27.524 2.175 -6.796 1.00 13.84 C ATOM 660 C LYS A 94 28.621 2.004 -5.749 1.00 14.26 C ATOM 661 O LYS A 94 29.196 0.914 -5.617 1.00 14.83 O ATOM 662 CB LYS A 94 28.156 2.143 -8.191 1.00 14.17 C ATOM 663 CG LYS A 94 27.181 2.141 -9.352 1.00 15.20 C ATOM 664 CD LYS A 94 26.318 0.897 -9.338 1.00 16.00 C ATOM 665 CE LYS A 94 25.388 0.849 -10.525 1.00 16.43 C ATOM 666 NZ LYS A 94 24.414 -0.257 -10.357 1.00 16.57 N ATOM 667 HZ1 LYS A 94 24.925 -1.160 -10.284 1.00 0.00 H ATOM 668 HZ2 LYS A 94 23.859 -0.100 -9.491 1.00 0.00 H ATOM 669 HZ3 LYS A 94 23.777 -0.284 -11.178 1.00 0.00 H ATOM 670 H LYS A 94 26.921 4.229 -7.195 1.00 0.00 H ATOM 671 N ASP A 95 28.935 3.077 -5.024 1.00 14.49 N ATOM 672 CA ASP A 95 29.915 3.003 -3.943 1.00 15.33 C ATOM 673 C ASP A 95 29.388 3.708 -2.695 1.00 15.25 C ATOM 674 O ASP A 95 29.622 4.910 -2.509 1.00 14.68 O ATOM 675 CB ASP A 95 31.259 3.595 -4.355 1.00 16.75 C ATOM 676 CG ASP A 95 32.303 3.524 -3.235 1.00 18.20 C ATOM 677 OD1 ASP A 95 32.050 2.865 -2.194 1.00 18.87 O ATOM 678 OD2 ASP A 95 33.372 4.146 -3.395 1.00 20.85 O ATOM 679 H ASP A 95 28.473 3.985 -5.232 1.00 0.00 H ATOM 680 N PRO A 96 28.668 2.963 -1.846 1.00 15.29 N ATOM 681 CA PRO A 96 28.080 3.550 -0.650 1.00 15.64 C ATOM 682 C PRO A 96 29.079 3.960 0.434 1.00 16.12 C ATOM 683 O PRO A 96 28.661 4.569 1.414 1.00 16.01 O ATOM 684 CB PRO A 96 27.186 2.422 -0.113 1.00 16.47 C ATOM 685 CG PRO A 96 26.906 1.551 -1.303 1.00 16.41 C ATOM 686 CD PRO A 96 28.183 1.587 -2.072 1.00 15.88 C ATOM 687 N SER A 97 30.364 3.632 0.283 1.00 16.16 N ATOM 688 CA SER A 97 31.347 3.897 1.352 1.00 16.67 C ATOM 689 C SER A 97 31.340 5.326 1.927 1.00 16.13 C ATOM 690 O SER A 97 31.258 5.487 3.146 1.00 16.05 O ATOM 691 CB SER A 97 32.760 3.464 0.938 1.00 18.58 C ATOM 692 OG SER A 97 32.846 2.052 0.886 1.00 22.64 O ATOM 693 HG SER A 97 32.641 1.677 1.779 1.00 0.00 H ATOM 694 H SER A 97 30.677 3.183 -0.601 1.00 0.00 H ATOM 695 N PRO A 98 31.408 6.367 1.070 1.00 15.66 N ATOM 696 CA PRO A 98 31.407 7.728 1.647 1.00 14.80 C ATOM 697 C PRO A 98 30.140 8.066 2.445 1.00 14.17 C ATOM 698 O PRO A 98 30.214 8.738 3.486 1.00 14.05 O ATOM 699 CB PRO A 98 31.524 8.632 0.417 1.00 15.60 C ATOM 700 CG PRO A 98 32.146 7.761 -0.634 1.00 16.17 C ATOM 701 CD PRO A 98 31.626 6.392 -0.393 1.00 16.14 C ATOM 702 N LEU A 99 28.990 7.623 1.948 1.00 13.12 N ATOM 703 CA LEU A 99 27.723 7.839 2.635 1.00 13.11 C ATOM 704 C LEU A 99 27.709 7.085 3.958 1.00 13.08 C ATOM 705 O LEU A 99 27.346 7.627 4.994 1.00 12.80 O ATOM 706 CB LEU A 99 26.558 7.385 1.752 1.00 13.40 C ATOM 707 CG LEU A 99 25.177 7.385 2.417 1.00 13.94 C ATOM 708 CD1 LEU A 99 24.689 8.814 2.603 1.00 14.65 C ATOM 709 CD2 LEU A 99 24.186 6.557 1.620 1.00 14.75 C ATOM 710 H LEU A 99 28.994 7.108 1.044 1.00 0.00 H ATOM 711 N TYR A 100 28.104 5.821 3.924 1.00 13.20 N ATOM 712 CA TYR A 100 28.085 5.030 5.144 1.00 13.48 C ATOM 713 C TYR A 100 29.068 5.544 6.193 1.00 14.10 C ATOM 714 O TYR A 100 28.771 5.479 7.389 1.00 14.13 O ATOM 715 CB TYR A 100 28.308 3.548 4.823 1.00 13.49 C ATOM 716 CG TYR A 100 27.080 2.827 4.306 1.00 13.97 C ATOM 717 CD1 TYR A 100 27.016 1.432 4.328 1.00 14.18 C ATOM 718 CD2 TYR A 100 25.985 3.522 3.788 1.00 14.46 C ATOM 719 CE1 TYR A 100 25.898 0.757 3.860 1.00 14.51 C ATOM 720 CE2 TYR A 100 24.860 2.850 3.318 1.00 14.96 C ATOM 721 CZ TYR A 100 24.834 1.463 3.351 1.00 15.12 C ATOM 722 OH TYR A 100 23.738 0.791 2.892 1.00 15.73 O ATOM 723 HH TYR A 100 23.886 -0.183 2.988 1.00 0.00 H ATOM 724 H TYR A 100 28.426 5.397 3.030 1.00 0.00 H ATOM 725 N ASP A 101 30.210 6.066 5.752 1.00 14.80 N ATOM 726 CA ASP A 101 31.186 6.690 6.660 1.00 16.18 C ATOM 727 C ASP A 101 30.601 7.930 7.322 1.00 15.75 C ATOM 728 O ASP A 101 30.823 8.156 8.519 1.00 15.59 O ATOM 729 CB ASP A 101 32.470 7.061 5.921 1.00 18.12 C ATOM 730 CG ASP A 101 33.339 5.854 5.585 1.00 20.55 C ATOM 731 OD1 ASP A 101 33.048 4.717 6.022 1.00 22.33 O ATOM 732 OD2 ASP A 101 34.341 6.057 4.870 1.00 23.10 O ATOM 733 H ASP A 101 30.419 6.032 4.734 1.00 0.00 H ATOM 734 N MET A 102 29.868 8.726 6.544 1.00 14.45 N ATOM 735 CA MET A 102 29.181 9.907 7.072 1.00 14.48 C ATOM 736 C MET A 102 28.178 9.482 8.140 1.00 14.69 C ATOM 737 O MET A 102 28.089 10.099 9.209 1.00 14.94 O ATOM 738 CB MET A 102 28.468 10.659 5.945 1.00 14.48 C ATOM 739 CG MET A 102 27.776 11.961 6.356 1.00 15.25 C ATOM 740 SD MET A 102 26.135 11.722 7.075 1.00 16.07 S ATOM 741 CE MET A 102 25.149 11.451 5.599 1.00 15.64 C ATOM 742 H MET A 102 29.781 8.502 5.532 1.00 0.00 H ATOM 743 N LEU A 103 27.426 8.423 7.851 1.00 13.87 N ATOM 744 CA LEU A 103 26.384 7.964 8.764 1.00 14.36 C ATOM 745 C LEU A 103 26.977 7.454 10.070 1.00 15.48 C ATOM 746 O LEU A 103 26.418 7.703 11.147 1.00 15.32 O ATOM 747 CB LEU A 103 25.476 6.918 8.098 1.00 14.39 C ATOM 748 CG LEU A 103 24.547 7.431 6.988 1.00 14.36 C ATOM 749 CD1 LEU A 103 23.803 6.275 6.311 1.00 14.49 C ATOM 750 CD2 LEU A 103 23.550 8.474 7.500 1.00 15.22 C ATOM 751 H LEU A 103 27.584 7.913 6.958 1.00 0.00 H ATOM 752 N ARG A 104 28.117 6.769 9.984 1.00 16.47 N ATOM 753 CA ARG A 104 28.812 6.293 11.177 1.00 18.61 C ATOM 754 C ARG A 104 29.194 7.449 12.099 1.00 19.08 C ATOM 755 O ARG A 104 29.099 7.330 13.329 1.00 20.00 O ATOM 756 CB ARG A 104 30.037 5.451 10.807 1.00 20.40 C ATOM 757 CG ARG A 104 29.705 3.998 10.470 1.00 23.82 C ATOM 758 CD ARG A 104 30.958 3.176 10.191 1.00 26.28 C ATOM 759 NE ARG A 104 31.377 3.246 8.791 1.00 29.64 N ATOM 760 CZ ARG A 104 30.936 2.441 7.823 1.00 30.56 C ATOM 761 NH1 ARG A 104 31.386 2.591 6.585 1.00 31.59 N ATOM 762 NH2 ARG A 104 30.049 1.483 8.081 1.00 32.67 N ATOM 763 HE ARG A 104 32.070 3.977 8.531 1.00 0.00 H ATOM 764 HH12 ARG A 104 31.044 1.965 5.828 1.00 0.00 H ATOM 765 HH11 ARG A 104 32.081 3.335 6.371 1.00 0.00 H ATOM 766 HH22 ARG A 104 29.715 0.864 7.315 1.00 0.00 H ATOM 767 HH21 ARG A 104 29.690 1.354 9.048 1.00 0.00 H ATOM 768 H ARG A 104 28.521 6.569 9.047 1.00 0.00 H ATOM 769 N LYS A 105 29.595 8.569 11.498 1.00 19.23 N ATOM 770 CA LYS A 105 30.013 9.750 12.254 1.00 19.87 C ATOM 771 C LYS A 105 28.846 10.590 12.768 1.00 19.36 C ATOM 772 O LYS A 105 28.999 11.340 13.739 1.00 20.35 O ATOM 773 CB LYS A 105 30.951 10.621 11.412 1.00 21.25 C ATOM 774 CG LYS A 105 32.302 9.989 11.155 1.00 23.51 C ATOM 775 CD LYS A 105 33.111 10.814 10.166 1.00 25.72 C ATOM 776 CE LYS A 105 34.419 10.122 9.809 1.00 27.80 C ATOM 777 NZ LYS A 105 35.078 10.777 8.647 1.00 29.42 N ATOM 778 HZ1 LYS A 105 34.445 10.735 7.823 1.00 0.00 H ATOM 779 HZ2 LYS A 105 35.281 11.770 8.880 1.00 0.00 H ATOM 780 HZ3 LYS A 105 35.966 10.282 8.429 1.00 0.00 H ATOM 781 H LYS A 105 29.611 8.605 10.459 1.00 0.00 H ATOM 782 N ASN A 106 27.692 10.471 12.118 1.00 18.29 N ATOM 783 CA ASN A 106 26.566 11.359 12.400 1.00 18.23 C ATOM 784 C ASN A 106 25.389 10.687 13.084 1.00 17.80 C ATOM 785 O ASN A 106 24.337 11.305 13.272 1.00 17.93 O ATOM 786 CB ASN A 106 26.116 12.060 11.121 1.00 18.10 C ATOM 787 CG ASN A 106 27.052 13.177 10.726 1.00 18.69 C ATOM 788 OD1 ASN A 106 26.901 14.314 11.187 1.00 19.61 O ATOM 789 ND2 ASN A 106 28.028 12.866 9.880 1.00 18.55 N ATOM 790 HD22 ASN A 106 28.114 11.894 9.519 1.00 0.00 H ATOM 791 HD21 ASN A 106 28.706 13.594 9.578 1.00 0.00 H ATOM 792 H ASN A 106 27.589 9.731 11.394 1.00 0.00 H ATOM 793 N LEU A 107 25.562 9.415 13.434 1.00 18.30 N ATOM 794 CA LEU A 107 24.534 8.685 14.151 1.00 19.22 C ATOM 795 C LEU A 107 25.050 8.198 15.487 1.00 20.25 C ATOM 796 O LEU A 107 26.177 7.711 15.590 1.00 20.31 O ATOM 797 CB LEU A 107 24.005 7.512 13.319 1.00 18.30 C ATOM 798 CG LEU A 107 23.240 7.889 12.045 1.00 18.64 C ATOM 799 CD1 LEU A 107 22.964 6.652 11.207 1.00 18.71 C ATOM 800 CD2 LEU A 107 21.944 8.629 12.346 1.00 18.76 C ATOM 801 H LEU A 107 26.451 8.935 13.189 1.00 0.00 H ATOM 802 N VAL A 108 24.201 8.352 16.500 1.00 21.22 N ATOM 803 CA VAL A 108 24.490 7.929 17.861 1.00 22.74 C ATOM 804 C VAL A 108 23.616 6.701 18.124 1.00 21.72 C ATOM 805 O VAL A 108 22.397 6.805 18.068 1.00 23.30 O ATOM 806 CB VAL A 108 24.156 9.052 18.889 1.00 23.24 C ATOM 807 CG1 VAL A 108 24.497 8.618 20.295 1.00 24.30 C ATOM 808 CG2 VAL A 108 24.896 10.343 18.557 1.00 23.73 C ATOM 809 H VAL A 108 23.282 8.799 16.308 1.00 0.00 H ATOM 810 N THR A 109 24.235 5.550 18.377 1.00 23.43 N ATOM 811 CA THR A 109 23.476 4.317 18.605 1.00 24.73 C ATOM 812 C THR A 109 23.228 4.097 20.091 1.00 24.99 C ATOM 813 O THR A 109 24.163 3.950 20.869 1.00 24.51 O ATOM 814 CB THR A 109 24.171 3.062 18.017 1.00 25.74 C ATOM 815 OG1 THR A 109 24.589 3.327 16.673 1.00 27.78 O ATOM 816 CG2 THR A 109 23.215 1.877 18.015 1.00 26.03 C ATOM 817 HG1 THR A 109 25.032 2.523 16.302 1.00 0.00 H ATOM 818 H THR A 109 25.274 5.525 18.413 1.00 0.00 H ATOM 819 N LEU A 110 21.959 4.066 20.471 1.00 27.23 N ATOM 820 CA LEU A 110 21.601 3.836 21.862 1.00 31.64 C ATOM 821 C LEU A 110 21.407 2.350 22.136 1.00 33.71 C ATOM 822 O LEU A 110 21.070 1.579 21.232 1.00 34.46 O ATOM 823 CB LEU A 110 20.347 4.629 22.241 1.00 33.43 C ATOM 824 CG LEU A 110 20.354 6.158 22.100 1.00 34.22 C ATOM 825 CD1 LEU A 110 19.195 6.743 22.889 1.00 34.95 C ATOM 826 CD2 LEU A 110 21.678 6.804 22.535 1.00 34.73 C ATOM 827 H LEU A 110 21.209 4.208 19.765 1.00 0.00 H ATOM 828 N ALA A 111 21.643 1.957 23.385 1.00 34.81 N ATOM 829 CA ALA A 111 21.449 0.578 23.822 1.00 37.61 C ATOM 830 C ALA A 111 19.968 0.289 24.045 1.00 37.76 C ATOM 831 O ALA A 111 19.231 1.138 24.554 1.00 40.65 O ATOM 832 CB ALA A 111 22.241 0.310 25.092 1.00 37.41 C ATOM 833 H ALA A 111 21.978 2.659 24.076 1.00 0.00 H TER 834 ALA A 111 HETATM 835 O HOH 1 32.809 11.485 2.179 1.00 31.08 O HETATM 836 O HOH 2 23.234 -1.454 3.955 1.00 16.78 O HETATM 837 O HOH 3 18.664 0.684 13.423 1.00 26.63 O HETATM 838 O HOH 4 20.080 21.938 -2.592 1.00 28.37 O HETATM 839 O HOH 5 19.622 4.560 -9.065 1.00 15.70 O HETATM 840 O HOH 6 10.958 9.180 14.854 1.00 33.72 O HETATM 841 O HOH 7 15.878 12.914 22.474 1.00 35.83 O HETATM 842 O HOH 8 17.620 21.508 -4.277 1.00 37.27 O HETATM 843 O HOH 9 35.476 4.297 -1.783 1.00 39.43 O HETATM 844 O HOH 10 8.932 16.548 8.592 1.00 27.79 O HETATM 845 O HOH 11 23.660 19.991 -4.873 1.00 17.74 O HETATM 846 O HOH 12 26.665 12.523 -14.256 1.00 22.74 O HETATM 847 O HOH 13 32.228 10.371 4.264 1.00 24.54 O HETATM 848 O HOH 14 9.246 11.061 2.568 1.00 39.31 O HETATM 849 O HOH 15 31.240 0.007 1.678 1.00 37.44 O HETATM 850 O HOH 16 9.209 15.938 14.964 1.00 31.78 O HETATM 851 O HOH 17 12.414 0.568 10.486 1.00 27.80 O HETATM 852 O HOH 18 15.679 2.150 3.912 1.00 30.02 O HETATM 853 O HOH 19 12.763 10.949 -11.715 1.00 43.90 O HETATM 854 O HOH 20 14.260 6.526 -0.141 1.00 25.07 O HETATM 855 O HOH 21 29.998 4.475 -10.061 1.00 30.72 O HETATM 856 O HOH 22 27.918 21.487 0.168 1.00 31.73 O HETATM 857 O HOH 23 8.098 8.726 3.280 1.00 35.24 O HETATM 858 O HOH 24 9.287 9.714 10.749 1.00 26.59 O HETATM 859 O HOH 25 18.717 1.227 -6.377 1.00 30.67 O HETATM 860 O HOH 26 13.556 7.330 -9.335 1.00 32.45 O HETATM 861 O HOH 27 8.484 13.069 18.963 1.00 37.59 O HETATM 862 O HOH 28 29.040 16.141 11.397 1.00 36.16 O HETATM 863 O HOH 29 17.364 4.512 -10.595 1.00 28.41 O HETATM 864 O HOH 30 28.481 6.942 -0.913 1.00 24.55 O HETATM 865 O HOH 31 30.722 -0.918 -4.095 1.00 28.25 O HETATM 866 O HOH 32 30.160 14.600 8.713 1.00 27.15 O HETATM 867 O HOH 33 31.661 10.873 -7.049 1.00 23.48 O HETATM 868 O HOH 34 21.062 22.669 1.981 1.00 22.78 O HETATM 869 O HOH 35 18.424 20.133 -9.270 1.00 26.46 O HETATM 870 O HOH 36 20.814 6.180 -15.760 1.00 26.72 O HETATM 871 O HOH 37 12.069 13.978 -7.777 1.00 31.64 O HETATM 872 O HOH 38 27.795 5.001 14.432 1.00 26.32 O HETATM 873 O HOH 39 22.231 12.483 18.274 1.00 30.22 O HETATM 874 O HOH 40 30.438 7.262 -4.050 1.00 14.98 O HETATM 875 O HOH 41 33.158 7.003 -3.910 1.00 27.65 O HETATM 876 O HOH 42 19.642 15.941 24.297 1.00 34.18 O HETATM 877 O HOH 43 12.075 4.633 15.214 1.00 35.31 O HETATM 878 O HOH 44 9.080 6.256 9.352 1.00 36.32 O HETATM 879 O HOH 45 17.053 -4.967 17.953 1.00 49.24 O HETATM 880 O HOH 46 32.247 16.572 6.168 1.00 37.80 O HETATM 881 O HOH 47 34.973 11.127 0.611 1.00 35.55 O HETATM 882 O HOH 48 17.177 -0.488 10.717 1.00 21.69 O HETATM 883 O HOH 49 13.313 3.215 1.370 1.00 47.72 O HETATM 884 O HOH 50 30.157 23.699 7.971 1.00 22.99 O HETATM 885 O HOH 51 25.653 26.485 -1.429 1.00 33.05 O HETATM 886 O HOH 52 10.094 7.257 13.192 1.00 35.20 O HETATM 887 O HOH 53 30.360 20.024 -0.576 1.00 36.56 O HETATM 888 O HOH 54 25.684 4.689 -16.803 1.00 47.82 O HETATM 889 O HOH 55 27.002 11.279 16.352 1.00 39.83 O HETATM 890 O HOH 56 19.251 21.154 -6.908 1.00 33.44 O HETATM 891 O HOH 57 16.976 21.063 3.731 1.00 40.44 O HETATM 892 O HOH 58 32.367 11.412 6.643 1.00 38.11 O HETATM 893 O HOH 59 16.124 9.417 -18.443 1.00 38.68 O HETATM 894 O HOH 60 24.360 13.618 19.850 1.00 32.60 O HETATM 895 O HOH 61 12.370 8.105 -13.422 1.00 47.70 O HETATM 896 O HOH 62 21.939 -1.904 17.214 1.00 47.84 O HETATM 897 O HOH 63 17.145 3.151 1.532 1.00 38.03 O HETATM 898 O HOH 64 28.600 24.084 -4.955 1.00 33.71 O HETATM 899 O HOH 65 19.004 -3.185 13.508 1.00 45.12 O HETATM 900 O HOH 66 21.185 11.340 23.393 1.00 33.78 O HETATM 901 O HOH 67 11.113 1.938 4.217 1.00 36.17 O HETATM 902 O HOH 68 15.255 -2.845 2.705 1.00 35.05 O HETATM 903 O HOH 69 8.843 15.216 0.978 1.00 47.44 O HETATM 904 O HOH 70 16.247 2.940 -5.202 1.00 43.10 O HETATM 905 O HOH 71 34.233 24.409 -3.319 1.00 40.32 O HETATM 906 O HOH 72 25.659 23.445 3.908 1.00 30.88 O HETATM 907 O HOH 73 18.049 24.800 -0.809 1.00 32.95 O HETATM 908 O HOH 74 27.534 2.939 -13.697 1.00 40.85 O HETATM 909 O HOH 75 9.440 5.097 6.976 1.00 41.59 O HETATM 910 O HOH 76 14.405 -4.463 6.324 1.00 44.33 O HETATM 911 O HOH 77 10.563 2.541 18.858 1.00 44.61 O HETATM 912 O HOH 78 23.790 4.267 -14.383 1.00 40.99 O HETATM 913 O HOH 79 18.451 0.933 5.128 1.00 32.56 O HETATM 914 O HOH 80 28.825 10.191 -14.312 1.00 32.63 O HETATM 915 O HOH 81 11.386 3.228 6.518 1.00 38.25 O HETATM 916 O HOH 82 18.105 2.067 -8.815 1.00 33.66 O HETATM 917 O HOH 83 28.521 -0.524 -12.160 1.00 41.35 O HETATM 918 O HOH 84 28.893 10.102 17.653 1.00 43.19 O HETATM 919 O HOH 85 15.531 4.273 -0.293 1.00 39.68 O HETATM 920 O HOH 86 21.684 21.817 -4.846 1.00 24.85 O HETATM 921 O HOH 87 22.429 24.227 -5.480 1.00 37.28 O HETATM 922 O HOH 88 32.870 6.697 -7.027 1.00 36.77 O HETATM 923 O HOH 89 21.142 27.471 17.897 1.00 26.65 O HETATM 924 O HOH 90 18.226 21.900 6.048 1.00 53.02 O HETATM 925 O HOH 91 19.519 11.692 25.907 1.00 30.84 O HETATM 926 O HOH 92 26.522 21.537 9.597 1.00 39.29 O HETATM 927 O HOH 93 18.990 9.818 23.981 1.00 37.33 O HETATM 928 O HOH 94 27.215 23.788 8.345 1.00 29.32 O HETATM 929 O HOH 95 17.300 0.000 0.000 1.00 42.92 O HETATM 930 O HOH 96 29.450 9.222 19.979 1.00 37.23 O HETATM 931 C1 HRT A 97 17.917 6.977 -7.398 1.00 0.09 C HETATM 932 C2 HRT A 97 16.624 6.929 -7.934 1.00 0.02 C HETATM 933 N3 HRT A 97 16.333 7.664 -9.024 1.00 -0.26 N HETATM 934 C4 HRT A 97 17.291 8.435 -9.589 1.00 0.24 C HETATM 935 N5 HRT A 97 18.540 8.481 -9.090 1.00 -0.21 N HETATM 936 C6 HRT A 97 18.873 7.779 -8.003 1.00 0.19 C HETATM 937 O7 HRT A 97 20.153 7.811 -7.473 1.00 -0.29 O HETATM 938 C8 HRT A 97 21.128 8.655 -8.118 1.00 0.07 C HETATM 939 H15 HRT A 97 22.089 8.576 -7.588 1.00 0.06 H HETATM 940 H16 HRT A 97 20.782 9.699 -8.095 1.00 0.06 H HETATM 941 H17 HRT A 97 21.257 8.334 -9.162 1.00 0.06 H HETATM 942 O9 HRT A 97 17.047 9.200 -10.709 1.00 -0.28 O HETATM 943 C10 HRT A 97 15.680 9.207 -11.169 1.00 0.07 C HETATM 944 H18 HRT A 97 15.597 9.844 -12.062 1.00 0.06 H HETATM 945 H19 HRT A 97 15.028 9.601 -10.376 1.00 0.06 H HETATM 946 H20 HRT A 97 15.372 8.181 -11.420 1.00 0.06 H HETATM 947 H1 HRT A 97 15.865 6.306 -7.476 1.00 0.09 H HETATM 948 C24 HRT A 97 18.282 6.159 -6.192 1.00 0.14 C HETATM 949 N23 HRT A 97 17.895 6.311 -4.948 1.00 -0.23 N HETATM 950 C21 HRT A 97 18.455 5.336 -4.247 1.00 0.12 C HETATM 951 C20 HRT A 97 18.550 4.817 -2.831 1.00 0.14 C HETATM 952 C11 HRT A 97 19.292 5.823 -1.910 1.00 -0.00 C HETATM 953 C12 HRT A 97 18.946 5.963 -0.550 1.00 -0.06 C HETATM 954 C13 HRT A 97 19.642 6.868 0.270 1.00 -0.05 C HETATM 955 C14 HRT A 97 20.697 7.648 -0.242 1.00 0.03 C HETATM 956 C15 HRT A 97 21.060 7.505 -1.589 1.00 -0.05 C HETATM 957 C16 HRT A 97 20.360 6.602 -2.409 1.00 -0.06 C HETATM 958 H5 HRT A 97 20.647 6.501 -3.450 1.00 0.06 H HETATM 959 H4 HRT A 97 21.877 8.089 -1.997 1.00 0.06 H HETATM 960 CL1 HRT A 97 21.571 8.782 0.785 1.00 -0.08 CL HETATM 961 H3 HRT A 97 19.362 6.967 1.313 1.00 0.06 H HETATM 962 H2 HRT A 97 18.139 5.370 -0.135 1.00 0.06 H HETATM 963 N19 HRT A 97 19.434 3.657 -3.040 1.00 -0.23 N HETATM 964 C18 HRT A 97 19.830 3.476 -4.333 1.00 0.19 C HETATM 965 C22 HRT A 97 19.195 4.566 -5.045 1.00 0.09 C HETATM 966 N25 HRT A 97 19.044 5.163 -6.330 1.00 -0.32 N HETATM 967 O29 HRT A 97 20.570 2.641 -4.840 1.00 -0.40 O HETATM 968 C30 HRT A 97 19.797 2.714 -1.967 1.00 0.08 C HETATM 969 C31 HRT A 97 21.204 2.768 -1.389 1.00 -0.02 C HETATM 970 C32 HRT A 97 21.560 1.788 -0.447 1.00 -0.06 C HETATM 971 C33 HRT A 97 22.831 1.802 0.118 1.00 -0.07 C HETATM 972 C34 HRT A 97 23.732 2.805 -0.249 1.00 -0.05 C HETATM 973 C35 HRT A 97 23.373 3.781 -1.185 1.00 0.03 C HETATM 974 C36 HRT A 97 22.107 3.766 -1.756 1.00 -0.04 C HETATM 975 H24 HRT A 97 21.823 4.522 -2.479 1.00 0.06 H HETATM 976 CL2 HRT A 97 24.494 5.021 -1.658 1.00 -0.07 CL HETATM 977 H23 HRT A 97 24.720 2.827 0.196 1.00 0.06 H HETATM 978 H22 HRT A 97 23.120 1.043 0.836 1.00 0.06 H HETATM 979 H21 HRT A 97 20.846 1.024 -0.162 1.00 0.06 H HETATM 980 C38 HRT A 97 19.477 1.242 -2.345 1.00 -0.03 C HETATM 981 H25 HRT A 97 19.765 0.580 -1.515 1.00 0.03 H HETATM 982 H26 HRT A 97 20.040 0.965 -3.248 1.00 0.03 H HETATM 983 H27 HRT A 97 18.399 1.139 -2.539 1.00 0.03 H HETATM 984 H14 HRT A 97 19.131 2.976 -1.132 1.00 0.07 H HETATM 985 H6 HRT A 97 17.569 4.547 -2.413 1.00 0.09 H HETATM 986 C26 HRT A 97 16.997 7.381 -4.468 1.00 0.06 C HETATM 987 C27 HRT A 97 16.003 6.919 -3.370 1.00 -0.03 C HETATM 988 H8 HRT A 97 15.372 7.767 -3.066 1.00 0.03 H HETATM 989 H9 HRT A 97 16.564 6.549 -2.499 1.00 0.03 H HETATM 990 H10 HRT A 97 15.368 6.113 -3.766 1.00 0.03 H HETATM 991 C28 HRT A 97 17.793 8.654 -4.071 1.00 -0.03 C HETATM 992 H11 HRT A 97 18.477 8.928 -4.888 1.00 0.03 H HETATM 993 H12 HRT A 97 18.374 8.454 -3.158 1.00 0.03 H HETATM 994 H13 HRT A 97 17.093 9.482 -3.886 1.00 0.03 H HETATM 995 H7 HRT A 97 16.376 7.665 -5.330 1.00 0.06 H CONECT 1 2 11 12 13 CONECT 11 1 CONECT 12 1 CONECT 13 1 CONECT 931 932 936 948 CONECT 932 931 933 947 CONECT 933 932 934 CONECT 934 933 935 942 CONECT 935 934 936 CONECT 936 931 935 937 CONECT 937 936 938 CONECT 938 937 939 940 941 CONECT 939 938 CONECT 940 938 CONECT 941 938 CONECT 942 934 943 CONECT 943 942 944 945 946 CONECT 944 943 CONECT 945 943 CONECT 946 943 CONECT 947 932 CONECT 948 931 949 966 CONECT 949 948 950 986 CONECT 950 949 951 965 CONECT 951 950 952 963 985 CONECT 952 951 953 957 CONECT 953 952 954 962 CONECT 954 953 955 961 CONECT 955 954 956 960 CONECT 956 955 957 959 CONECT 957 952 956 958 CONECT 958 957 CONECT 959 956 CONECT 960 955 CONECT 961 954 CONECT 962 953 CONECT 963 951 964 968 CONECT 964 963 965 967 CONECT 965 950 964 966 CONECT 966 948 965 CONECT 967 964 CONECT 968 963 969 980 984 CONECT 969 968 970 974 CONECT 970 969 971 979 CONECT 971 970 972 978 CONECT 972 971 973 977 CONECT 973 972 974 976 CONECT 974 969 973 975 CONECT 975 974 CONECT 976 973 CONECT 977 972 CONECT 978 971 CONECT 979 970 CONECT 980 968 981 982 983 CONECT 981 980 CONECT 982 980 CONECT 983 980 CONECT 984 968 CONECT 985 951 CONECT 986 949 987 991 995 CONECT 987 986 988 989 990 CONECT 988 987 CONECT 989 987 CONECT 990 987 CONECT 991 986 992 993 994 CONECT 992 991 CONECT 993 991 CONECT 994 991 CONECT 995 986 MASTER 0 0 0 0 0 0 0 0 994 1 69 7 END
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Related entries of code: 6q9w
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
2n06
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PDBbind
89aa, >2N06_1|Chain... at 100%
2n0u
RCSB PDB
PDBbind
89aa, >2N0U_1|Chain... at 100%
2n0w
RCSB PDB
PDBbind
89aa, >2N0W_1|Chain... at 100%
2n14
RCSB PDB
PDBbind
89aa, >2N14_1|Chain... at 100%
2vyr
RCSB PDB
PDBbind
101aa, >2VYR_1|Chains... *
3eqy
RCSB PDB
PDBbind
85aa, >3EQY_1|Chains... at 96%
3fe7
RCSB PDB
PDBbind
100aa, >3FE7_1|Chain... at 95%
3fea
RCSB PDB
PDBbind
100aa, >3FEA_1|Chain... at 95%
3lbj
RCSB PDB
PDBbind
90aa, >3LBJ_1|Chain... at 98%
3u15
RCSB PDB
PDBbind
100aa, >3U15_1|Chains... at 95%
4rxz
RCSB PDB
PDBbind
85aa, >4RXZ_1|Chains... at 100%
6q9y
RCSB PDB
PDBbind
100aa, >6Q9Y_1|Chains... at 95%
6q9u
RCSB PDB
PDBbind
100aa, >6Q9U_1|Chain... at 95%
6q9s
RCSB PDB
PDBbind
100aa, >6Q9S_1|Chains... at 95%
6q9q
RCSB PDB
PDBbind
100aa, >6Q9Q_1|Chains... at 95%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
6q9w
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Protein Mdm4, Mdmx
Ligand Name
HRT
EC.Number
E.C.-.-.-.-
Resolution
1.55(Å)
Affinity (Kd/Ki/IC50)
IC50=580nM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) Chemmedchem Vol. 14: pp. 1305-1314
Ligand Properties
Formula
C
2
8
H
2
7
Cl
2
N
5
O
3
Molecular Weight
552.452
Exact Mass
551.149
No. of atoms
65
No. of bonds
69
Polar Surface Area
82.37
LOGP Value
5.52 (
Computed with XLOGP3
)
6.49 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 7
No. of Nitrogen and Oxygen Atoms: 8
No. of Rings: 5
Canonical SMILES
COc1nc(OC)ncc1c1nc2c(n1C(C)C)[C@@H](N(C2=O)[C@H](c1cccc(c1)Cl)C)c1ccc(cc1)Cl
InChI String
InChI=1S/C28H27Cl2N5O3/c1-15(2)34-24-22(32-25(34)21-14-31-28(38-5)33-26(21)37-4)27(36)35(16(3)18-7-6-8-20(30)13-18)23(24)17-9-11-19(29)12-10-17/h6-16,23H,1-5H3/t16-,23-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
O15151
Entrez Gene ID
NCBI Entrez Gene ID:
4194
ASD
Information of known allosteric effects of PDB entries
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times since Nov 2007.
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