Browse entries in the PDBbind-CN Database
HEADER 2N0W_COMPLEX COMPND 2N0W_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 89 GLN ILE ASN GLN VAL ARG PRO LYS LEU PRO LEU LEU LYS SEQRES 2 A 89 ILE LEU HIS ALA ALA GLY ALA GLN GLY GLU MET PHE THR SEQRES 3 A 89 VAL LYS GLU VAL MET HIS TYR LEU GLY GLN TYR ILE MET SEQRES 4 A 89 VAL LYS GLN LEU TYR ASP GLN GLN GLU GLN HIS MET VAL SEQRES 5 A 89 TYR CYS GLY GLY ASP LEU LEU GLY GLU LEU LEU GLY ARG SEQRES 6 A 89 GLN SER PHE SER VAL LYS ASP PRO SER PRO LEU TYR ASP SEQRES 7 A 89 MET LEU ARG LYS ASN LEU VAL THR LEU ALA THR HET UNN A 90 70 ATOM 1 N GLN A 23 2.066 13.330 9.956 1.00 0.00 N ATOM 2 CA GLN A 23 3.393 13.936 10.099 1.00 0.00 C ATOM 3 C GLN A 23 4.493 13.114 9.388 1.00 0.00 C ATOM 4 O GLN A 23 4.232 12.060 8.795 1.00 0.00 O ATOM 5 CB GLN A 23 3.718 14.147 11.595 1.00 0.00 C ATOM 6 CG GLN A 23 2.731 15.104 12.292 1.00 0.00 C ATOM 7 CD GLN A 23 3.087 15.402 13.753 1.00 0.00 C ATOM 8 OE1 GLN A 23 4.035 14.885 14.335 1.00 0.00 O ATOM 9 NE2 GLN A 23 2.334 16.259 14.414 1.00 0.00 N ATOM 10 HE22 GLN A 23 1.524 16.711 13.943 1.00 0.00 H ATOM 11 HE21 GLN A 23 2.550 16.483 15.406 1.00 0.00 H ATOM 12 HN3 GLN A 23 2.075 12.376 10.371 1.00 0.00 H ATOM 13 HN2 GLN A 23 1.821 13.268 8.947 1.00 0.00 H ATOM 14 HN1 GLN A 23 1.363 13.917 10.449 1.00 0.00 H ATOM 15 N ILE A 24 5.734 13.610 9.439 1.00 0.00 N ATOM 16 CA ILE A 24 6.924 13.013 8.808 1.00 0.00 C ATOM 17 C ILE A 24 7.125 11.556 9.268 1.00 0.00 C ATOM 18 O ILE A 24 7.065 11.249 10.462 1.00 0.00 O ATOM 19 CB ILE A 24 8.170 13.879 9.118 1.00 0.00 C ATOM 20 CG1 ILE A 24 8.026 15.305 8.530 1.00 0.00 C ATOM 21 CG2 ILE A 24 9.462 13.237 8.575 1.00 0.00 C ATOM 22 CD1 ILE A 24 8.880 16.339 9.273 1.00 0.00 C ATOM 23 H ILE A 24 5.871 14.494 9.970 1.00 0.00 H ATOM 24 N ASN A 25 7.391 10.670 8.305 1.00 0.00 N ATOM 25 CA ASN A 25 7.681 9.245 8.503 1.00 0.00 C ATOM 26 C ASN A 25 9.011 8.839 7.836 1.00 0.00 C ATOM 27 O ASN A 25 9.643 9.629 7.130 1.00 0.00 O ATOM 28 CB ASN A 25 6.491 8.417 7.983 1.00 0.00 C ATOM 29 CG ASN A 25 5.417 8.200 9.040 1.00 0.00 C ATOM 30 OD1 ASN A 25 5.351 7.155 9.673 1.00 0.00 O ATOM 31 ND2 ASN A 25 4.549 9.157 9.283 1.00 0.00 N ATOM 32 HD22 ASN A 25 4.596 10.049 8.751 1.00 0.00 H ATOM 33 HD21 ASN A 25 3.815 9.022 10.008 1.00 0.00 H ATOM 34 H ASN A 25 7.393 11.022 7.326 1.00 0.00 H ATOM 35 N GLN A 26 9.450 7.599 8.075 1.00 0.00 N ATOM 36 CA GLN A 26 10.771 7.123 7.701 1.00 0.00 C ATOM 37 C GLN A 26 10.953 6.954 6.188 1.00 0.00 C ATOM 38 O GLN A 26 10.156 6.336 5.481 1.00 0.00 O ATOM 39 CB GLN A 26 11.043 5.797 8.440 1.00 0.00 C ATOM 40 CG GLN A 26 10.024 4.676 8.116 1.00 0.00 C ATOM 41 CD GLN A 26 10.657 3.498 7.374 1.00 0.00 C ATOM 42 OE1 GLN A 26 11.064 2.500 7.957 1.00 0.00 O ATOM 43 NE2 GLN A 26 10.775 3.573 6.065 1.00 0.00 N ATOM 44 HE22 GLN A 26 10.433 4.415 5.559 1.00 0.00 H ATOM 45 HE21 GLN A 26 11.210 2.790 5.536 1.00 0.00 H ATOM 46 H GLN A 26 8.809 6.937 8.557 1.00 0.00 H ATOM 47 N VAL A 27 12.084 7.463 5.725 1.00 0.00 N ATOM 48 CA VAL A 27 12.613 7.383 4.346 1.00 0.00 C ATOM 49 C VAL A 27 14.102 7.744 4.296 1.00 0.00 C ATOM 50 O VAL A 27 14.598 8.372 5.228 1.00 0.00 O ATOM 51 CB VAL A 27 11.798 8.339 3.448 1.00 0.00 C ATOM 52 CG1 VAL A 27 11.936 9.792 3.925 1.00 0.00 C ATOM 53 CG2 VAL A 27 12.119 8.223 1.948 1.00 0.00 C ATOM 54 H VAL A 27 12.669 7.980 6.412 1.00 0.00 H ATOM 55 N ARG A 28 14.795 7.429 3.193 1.00 0.00 N ATOM 56 CA ARG A 28 16.143 7.910 2.859 1.00 0.00 C ATOM 57 C ARG A 28 16.268 7.966 1.320 1.00 0.00 C ATOM 58 O ARG A 28 16.069 6.926 0.687 1.00 0.00 O ATOM 59 CB ARG A 28 17.217 6.946 3.408 1.00 0.00 C ATOM 60 CG ARG A 28 17.409 6.895 4.932 1.00 0.00 C ATOM 61 CD ARG A 28 17.739 8.241 5.596 1.00 0.00 C ATOM 62 NE ARG A 28 18.886 8.937 4.983 1.00 0.00 N ATOM 63 CZ ARG A 28 20.171 8.657 5.119 1.00 0.00 C ATOM 64 NH1 ARG A 28 20.614 7.677 5.858 1.00 0.00 N ATOM 65 NH2 ARG A 28 21.040 9.388 4.494 1.00 0.00 N ATOM 66 HE ARG A 28 18.656 9.745 4.370 1.00 0.00 H ATOM 67 HH12 ARG A 28 21.636 7.501 5.930 1.00 0.00 H ATOM 68 HH11 ARG A 28 19.945 7.072 6.375 1.00 0.00 H ATOM 69 HH22 ARG A 28 22.055 9.184 4.588 1.00 0.00 H ATOM 70 HH21 ARG A 28 20.722 10.179 3.898 1.00 0.00 H ATOM 71 H ARG A 28 14.339 6.788 2.513 1.00 0.00 H ATOM 72 N PRO A 29 16.535 9.131 0.704 1.00 0.00 N ATOM 73 CA PRO A 29 16.712 9.294 -0.743 1.00 0.00 C ATOM 74 C PRO A 29 18.197 9.203 -1.160 1.00 0.00 C ATOM 75 O PRO A 29 19.082 8.930 -0.345 1.00 0.00 O ATOM 76 CB PRO A 29 16.101 10.673 -1.025 1.00 0.00 C ATOM 77 CG PRO A 29 16.577 11.462 0.187 1.00 0.00 C ATOM 78 CD PRO A 29 16.443 10.445 1.320 1.00 0.00 C ATOM 79 N LYS A 30 18.464 9.486 -2.442 1.00 0.00 N ATOM 80 CA LYS A 30 19.809 9.674 -3.023 1.00 0.00 C ATOM 81 C LYS A 30 20.090 11.167 -3.202 1.00 0.00 C ATOM 82 O LYS A 30 19.162 11.918 -3.487 1.00 0.00 O ATOM 83 CB LYS A 30 19.854 8.918 -4.363 1.00 0.00 C ATOM 84 CG LYS A 30 21.203 8.304 -4.766 1.00 0.00 C ATOM 85 CD LYS A 30 21.662 7.175 -3.828 1.00 0.00 C ATOM 86 CE LYS A 30 22.750 6.340 -4.515 1.00 0.00 C ATOM 87 NZ LYS A 30 23.273 5.267 -3.624 1.00 0.00 N ATOM 88 HZ1 LYS A 30 23.682 5.696 -2.770 1.00 0.00 H ATOM 89 HZ2 LYS A 30 22.495 4.631 -3.355 1.00 0.00 H ATOM 90 HZ3 LYS A 30 24.006 4.727 -4.127 1.00 0.00 H ATOM 91 H LYS A 30 17.652 9.582 -3.085 1.00 0.00 H ATOM 92 N LEU A 31 21.344 11.605 -3.119 1.00 0.00 N ATOM 93 CA LEU A 31 21.726 13.034 -3.176 1.00 0.00 C ATOM 94 C LEU A 31 21.233 13.773 -4.445 1.00 0.00 C ATOM 95 O LEU A 31 20.563 14.797 -4.298 1.00 0.00 O ATOM 96 CB LEU A 31 23.245 13.147 -2.911 1.00 0.00 C ATOM 97 CG LEU A 31 23.786 14.572 -2.654 1.00 0.00 C ATOM 98 CD1 LEU A 31 25.153 14.473 -1.973 1.00 0.00 C ATOM 99 CD2 LEU A 31 23.987 15.400 -3.929 1.00 0.00 C ATOM 100 H LEU A 31 22.101 10.901 -3.007 1.00 0.00 H ATOM 101 N PRO A 32 21.444 13.273 -5.681 1.00 0.00 N ATOM 102 CA PRO A 32 20.930 13.929 -6.893 1.00 0.00 C ATOM 103 C PRO A 32 19.398 13.885 -7.053 1.00 0.00 C ATOM 104 O PRO A 32 18.872 14.569 -7.928 1.00 0.00 O ATOM 105 CB PRO A 32 21.653 13.244 -8.058 1.00 0.00 C ATOM 106 CG PRO A 32 21.953 11.852 -7.512 1.00 0.00 C ATOM 107 CD PRO A 32 22.291 12.146 -6.056 1.00 0.00 C ATOM 108 N LEU A 33 18.674 13.133 -6.209 1.00 0.00 N ATOM 109 CA LEU A 33 17.206 13.106 -6.149 1.00 0.00 C ATOM 110 C LEU A 33 16.709 14.056 -5.045 1.00 0.00 C ATOM 111 O LEU A 33 15.856 14.898 -5.307 1.00 0.00 O ATOM 112 CB LEU A 33 16.756 11.632 -6.016 1.00 0.00 C ATOM 113 CG LEU A 33 15.264 11.298 -6.224 1.00 0.00 C ATOM 114 CD1 LEU A 33 14.383 11.743 -5.061 1.00 0.00 C ATOM 115 CD2 LEU A 33 14.684 11.895 -7.505 1.00 0.00 C ATOM 116 H LEU A 33 19.192 12.522 -5.546 1.00 0.00 H ATOM 117 N LEU A 34 17.314 14.017 -3.850 1.00 0.00 N ATOM 118 CA LEU A 34 17.139 15.002 -2.765 1.00 0.00 C ATOM 119 C LEU A 34 17.244 16.440 -3.307 1.00 0.00 C ATOM 120 O LEU A 34 16.412 17.280 -2.983 1.00 0.00 O ATOM 121 CB LEU A 34 18.237 14.721 -1.729 1.00 0.00 C ATOM 122 CG LEU A 34 18.342 15.606 -0.466 1.00 0.00 C ATOM 123 CD1 LEU A 34 19.620 15.111 0.232 1.00 0.00 C ATOM 124 CD2 LEU A 34 18.610 17.094 -0.690 1.00 0.00 C ATOM 125 H LEU A 34 17.963 13.224 -3.672 1.00 0.00 H ATOM 126 N LYS A 35 18.216 16.730 -4.183 1.00 0.00 N ATOM 127 CA LYS A 35 18.369 18.060 -4.809 1.00 0.00 C ATOM 128 C LYS A 35 17.160 18.481 -5.659 1.00 0.00 C ATOM 129 O LYS A 35 16.780 19.650 -5.609 1.00 0.00 O ATOM 130 CB LYS A 35 19.682 18.108 -5.610 1.00 0.00 C ATOM 131 CG LYS A 35 20.956 18.192 -4.744 1.00 0.00 C ATOM 132 CD LYS A 35 21.229 19.574 -4.113 1.00 0.00 C ATOM 133 CE LYS A 35 20.598 19.772 -2.722 1.00 0.00 C ATOM 134 NZ LYS A 35 20.884 21.129 -2.175 1.00 0.00 N ATOM 135 HZ1 LYS A 35 21.913 21.257 -2.090 1.00 0.00 H ATOM 136 HZ2 LYS A 35 20.495 21.849 -2.817 1.00 0.00 H ATOM 137 HZ3 LYS A 35 20.443 21.224 -1.238 1.00 0.00 H ATOM 138 H LYS A 35 18.895 15.983 -4.434 1.00 0.00 H ATOM 139 N ILE A 36 16.489 17.542 -6.336 1.00 0.00 N ATOM 140 CA ILE A 36 15.192 17.796 -6.998 1.00 0.00 C ATOM 141 C ILE A 36 14.147 18.181 -5.948 1.00 0.00 C ATOM 142 O ILE A 36 13.356 19.093 -6.161 1.00 0.00 O ATOM 143 CB ILE A 36 14.694 16.580 -7.810 1.00 0.00 C ATOM 144 CG1 ILE A 36 15.776 15.979 -8.723 1.00 0.00 C ATOM 145 CG2 ILE A 36 13.467 16.953 -8.660 1.00 0.00 C ATOM 146 CD1 ILE A 36 16.561 16.975 -9.579 1.00 0.00 C ATOM 147 H ILE A 36 16.899 16.588 -6.399 1.00 0.00 H ATOM 148 N LEU A 37 14.186 17.525 -4.785 1.00 0.00 N ATOM 149 CA LEU A 37 13.247 17.735 -3.683 1.00 0.00 C ATOM 150 C LEU A 37 13.421 19.106 -3.016 1.00 0.00 C ATOM 151 O LEU A 37 12.440 19.833 -2.866 1.00 0.00 O ATOM 152 CB LEU A 37 13.224 16.504 -2.757 1.00 0.00 C ATOM 153 CG LEU A 37 12.838 15.221 -3.530 1.00 0.00 C ATOM 154 CD1 LEU A 37 12.984 13.982 -2.662 1.00 0.00 C ATOM 155 CD2 LEU A 37 11.399 15.243 -4.033 1.00 0.00 C ATOM 156 H LEU A 37 14.936 16.816 -4.654 1.00 0.00 H ATOM 157 N HIS A 38 14.657 19.535 -2.735 1.00 0.00 N ATOM 158 CA HIS A 38 14.938 20.919 -2.308 1.00 0.00 C ATOM 159 C HIS A 38 14.460 21.926 -3.372 1.00 0.00 C ATOM 160 O HIS A 38 13.753 22.879 -3.046 1.00 0.00 O ATOM 161 CB HIS A 38 16.453 21.150 -2.139 1.00 0.00 C ATOM 162 CG HIS A 38 17.063 20.691 -0.846 1.00 0.00 C ATOM 163 ND1 HIS A 38 18.331 21.065 -0.389 1.00 0.00 N ATOM 164 CD2 HIS A 38 16.500 19.834 0.048 1.00 0.00 C ATOM 165 CE1 HIS A 38 18.501 20.424 0.780 1.00 0.00 C ATOM 166 NE2 HIS A 38 17.421 19.677 1.055 1.00 0.00 N ATOM 167 H HIS A 38 15.450 18.867 -2.821 1.00 0.00 H ATOM 168 N ALA A 39 14.816 21.711 -4.649 1.00 0.00 N ATOM 169 CA ALA A 39 14.479 22.623 -5.751 1.00 0.00 C ATOM 170 C ALA A 39 12.959 22.742 -5.990 1.00 0.00 C ATOM 171 O ALA A 39 12.460 23.823 -6.310 1.00 0.00 O ATOM 172 CB ALA A 39 15.209 22.149 -7.013 1.00 0.00 C ATOM 173 H ALA A 39 15.360 20.852 -4.870 1.00 0.00 H ATOM 174 N ALA A 40 12.213 21.656 -5.763 1.00 0.00 N ATOM 175 CA ALA A 40 10.748 21.626 -5.756 1.00 0.00 C ATOM 176 C ALA A 40 10.083 22.370 -4.574 1.00 0.00 C ATOM 177 O ALA A 40 8.853 22.468 -4.538 1.00 0.00 O ATOM 178 CB ALA A 40 10.308 20.163 -5.752 1.00 0.00 C ATOM 179 H ALA A 40 12.712 20.762 -5.577 1.00 0.00 H ATOM 180 N GLY A 41 10.868 22.865 -3.609 1.00 0.00 N ATOM 181 CA GLY A 41 10.417 23.666 -2.464 1.00 0.00 C ATOM 182 C GLY A 41 10.786 23.103 -1.082 1.00 0.00 C ATOM 183 O GLY A 41 10.472 23.743 -0.075 1.00 0.00 O ATOM 184 H GLY A 41 11.886 22.665 -3.676 1.00 0.00 H ATOM 185 N ALA A 42 11.432 21.931 -1.005 1.00 0.00 N ATOM 186 CA ALA A 42 11.775 21.285 0.262 1.00 0.00 C ATOM 187 C ALA A 42 13.119 21.753 0.874 1.00 0.00 C ATOM 188 O ALA A 42 13.735 22.746 0.482 1.00 0.00 O ATOM 189 CB ALA A 42 11.683 19.755 0.099 1.00 0.00 C ATOM 190 H ALA A 42 11.703 21.457 -1.890 1.00 0.00 H ATOM 191 N GLN A 43 13.532 20.995 1.884 1.00 0.00 N ATOM 192 CA GLN A 43 14.632 21.129 2.822 1.00 0.00 C ATOM 193 C GLN A 43 14.849 19.769 3.527 1.00 0.00 C ATOM 194 O GLN A 43 13.913 18.972 3.631 1.00 0.00 O ATOM 195 CB GLN A 43 14.302 22.227 3.839 1.00 0.00 C ATOM 196 CG GLN A 43 13.045 22.055 4.717 1.00 0.00 C ATOM 197 CD GLN A 43 11.726 22.252 3.967 1.00 0.00 C ATOM 198 OE1 GLN A 43 10.993 21.314 3.683 1.00 0.00 O ATOM 199 NE2 GLN A 43 11.378 23.468 3.598 1.00 0.00 N ATOM 200 HE22 GLN A 43 11.989 24.277 3.831 1.00 0.00 H ATOM 201 HE21 GLN A 43 10.492 23.619 3.074 1.00 0.00 H ATOM 202 H GLN A 43 12.957 20.141 2.031 1.00 0.00 H ATOM 203 N GLY A 44 16.063 19.488 4.013 1.00 0.00 N ATOM 204 CA GLY A 44 16.460 18.165 4.510 1.00 0.00 C ATOM 205 C GLY A 44 16.429 17.097 3.411 1.00 0.00 C ATOM 206 O GLY A 44 16.359 17.402 2.224 1.00 0.00 O ATOM 207 H GLY A 44 16.768 20.252 4.040 1.00 0.00 H ATOM 208 N GLU A 45 16.475 15.830 3.798 1.00 0.00 N ATOM 209 CA GLU A 45 16.292 14.683 2.902 1.00 0.00 C ATOM 210 C GLU A 45 15.159 13.756 3.332 1.00 0.00 C ATOM 211 O GLU A 45 15.017 12.662 2.792 1.00 0.00 O ATOM 212 CB GLU A 45 17.633 13.963 2.739 1.00 0.00 C ATOM 213 CG GLU A 45 18.060 13.162 3.976 1.00 0.00 C ATOM 214 CD GLU A 45 19.410 12.469 3.742 1.00 0.00 C ATOM 215 OE1 GLU A 45 20.476 13.092 3.962 1.00 0.00 O ATOM 216 OE2 GLU A 45 19.409 11.271 3.372 1.00 0.00 O ATOM 217 H GLU A 45 16.653 15.636 4.804 1.00 0.00 H ATOM 218 N MET A 46 14.346 14.172 4.305 1.00 0.00 N ATOM 219 CA MET A 46 13.400 13.250 4.941 1.00 0.00 C ATOM 220 C MET A 46 11.939 13.539 4.545 1.00 0.00 C ATOM 221 O MET A 46 11.227 14.315 5.186 1.00 0.00 O ATOM 222 CB MET A 46 13.636 13.259 6.453 1.00 0.00 C ATOM 223 CG MET A 46 12.761 12.224 7.173 1.00 0.00 C ATOM 224 SD MET A 46 13.472 11.550 8.697 1.00 0.00 S ATOM 225 CE MET A 46 14.684 10.427 7.948 1.00 0.00 C ATOM 226 H MET A 46 14.384 15.164 4.616 1.00 0.00 H ATOM 227 N PHE A 47 11.508 12.884 3.470 1.00 0.00 N ATOM 228 CA PHE A 47 10.160 12.951 2.865 1.00 0.00 C ATOM 229 C PHE A 47 9.784 11.602 2.217 1.00 0.00 C ATOM 230 O PHE A 47 10.561 11.065 1.432 1.00 0.00 O ATOM 231 CB PHE A 47 10.078 14.107 1.836 1.00 0.00 C ATOM 232 CG PHE A 47 11.398 14.735 1.412 1.00 0.00 C ATOM 233 CD1 PHE A 47 12.387 13.946 0.796 1.00 0.00 C ATOM 234 CD2 PHE A 47 11.660 16.094 1.674 1.00 0.00 C ATOM 235 CE1 PHE A 47 13.626 14.507 0.452 1.00 0.00 C ATOM 236 CE2 PHE A 47 12.896 16.656 1.305 1.00 0.00 C ATOM 237 CZ PHE A 47 13.873 15.870 0.678 1.00 0.00 C ATOM 238 H PHE A 47 12.194 12.256 3.004 1.00 0.00 H ATOM 239 N THR A 48 8.623 11.028 2.559 1.00 0.00 N ATOM 240 CA THR A 48 8.168 9.678 2.125 1.00 0.00 C ATOM 241 C THR A 48 7.715 9.666 0.660 1.00 0.00 C ATOM 242 O THR A 48 7.561 10.724 0.064 1.00 0.00 O ATOM 243 CB THR A 48 7.056 9.144 3.062 1.00 0.00 C ATOM 244 OG1 THR A 48 6.227 10.207 3.483 1.00 0.00 O ATOM 245 CG2 THR A 48 7.654 8.483 4.308 1.00 0.00 C ATOM 246 HG1 THR A 48 5.520 9.856 4.081 1.00 0.00 H ATOM 247 H THR A 48 7.987 11.570 3.179 1.00 0.00 H ATOM 248 N VAL A 49 7.476 8.498 0.038 1.00 0.00 N ATOM 249 CA VAL A 49 7.183 8.411 -1.422 1.00 0.00 C ATOM 250 C VAL A 49 5.999 9.283 -1.861 1.00 0.00 C ATOM 251 O VAL A 49 6.039 9.894 -2.925 1.00 0.00 O ATOM 252 CB VAL A 49 7.010 6.948 -1.875 1.00 0.00 C ATOM 253 CG1 VAL A 49 5.798 6.240 -1.258 1.00 0.00 C ATOM 254 CG2 VAL A 49 6.954 6.803 -3.399 1.00 0.00 C ATOM 255 H VAL A 49 7.496 7.621 0.597 1.00 0.00 H ATOM 256 N LYS A 50 4.993 9.423 -0.993 1.00 0.00 N ATOM 257 CA LYS A 50 3.839 10.323 -1.161 1.00 0.00 C ATOM 258 C LYS A 50 4.270 11.791 -1.313 1.00 0.00 C ATOM 259 O LYS A 50 3.811 12.490 -2.214 1.00 0.00 O ATOM 260 CB LYS A 50 2.921 10.153 0.061 1.00 0.00 C ATOM 261 CG LYS A 50 2.324 8.736 0.173 1.00 0.00 C ATOM 262 CD LYS A 50 1.507 8.526 1.457 1.00 0.00 C ATOM 263 CE LYS A 50 2.376 8.590 2.728 1.00 0.00 C ATOM 264 NZ LYS A 50 1.582 8.254 3.943 1.00 0.00 N ATOM 265 HZ1 LYS A 50 0.799 8.931 4.042 1.00 0.00 H ATOM 266 HZ2 LYS A 50 1.200 7.291 3.851 1.00 0.00 H ATOM 267 HZ3 LYS A 50 2.195 8.306 4.782 1.00 0.00 H ATOM 268 H LYS A 50 5.028 8.849 -0.127 1.00 0.00 H ATOM 269 N GLU A 51 5.210 12.228 -0.475 1.00 0.00 N ATOM 270 CA GLU A 51 5.821 13.563 -0.512 1.00 0.00 C ATOM 271 C GLU A 51 6.768 13.709 -1.712 1.00 0.00 C ATOM 272 O GLU A 51 6.676 14.688 -2.446 1.00 0.00 O ATOM 273 CB GLU A 51 6.570 13.829 0.808 1.00 0.00 C ATOM 274 CG GLU A 51 5.684 13.807 2.061 1.00 0.00 C ATOM 275 CD GLU A 51 4.611 14.914 2.035 1.00 0.00 C ATOM 276 OE1 GLU A 51 4.922 16.074 2.400 1.00 0.00 O ATOM 277 OE2 GLU A 51 3.447 14.633 1.661 1.00 0.00 O ATOM 278 H GLU A 51 5.536 11.572 0.263 1.00 0.00 H ATOM 279 N VAL A 52 7.628 12.716 -1.970 1.00 0.00 N ATOM 280 CA VAL A 52 8.550 12.679 -3.124 1.00 0.00 C ATOM 281 C VAL A 52 7.794 12.845 -4.444 1.00 0.00 C ATOM 282 O VAL A 52 8.161 13.690 -5.254 1.00 0.00 O ATOM 283 CB VAL A 52 9.370 11.371 -3.136 1.00 0.00 C ATOM 284 CG1 VAL A 52 10.240 11.191 -4.387 1.00 0.00 C ATOM 285 CG2 VAL A 52 10.297 11.304 -1.918 1.00 0.00 C ATOM 286 H VAL A 52 7.649 11.912 -1.310 1.00 0.00 H ATOM 287 N MET A 53 6.710 12.092 -4.654 1.00 0.00 N ATOM 288 CA MET A 53 5.895 12.193 -5.868 1.00 0.00 C ATOM 289 C MET A 53 5.155 13.529 -5.959 1.00 0.00 C ATOM 290 O MET A 53 5.129 14.131 -7.030 1.00 0.00 O ATOM 291 CB MET A 53 4.904 11.023 -5.936 1.00 0.00 C ATOM 292 CG MET A 53 5.610 9.694 -6.224 1.00 0.00 C ATOM 293 SD MET A 53 6.609 9.616 -7.744 1.00 0.00 S ATOM 294 CE MET A 53 5.352 9.941 -9.010 1.00 0.00 C ATOM 295 H MET A 53 6.433 11.405 -3.924 1.00 0.00 H ATOM 296 N HIS A 54 4.624 14.042 -4.844 1.00 0.00 N ATOM 297 CA HIS A 54 4.044 15.394 -4.794 1.00 0.00 C ATOM 298 C HIS A 54 5.056 16.457 -5.242 1.00 0.00 C ATOM 299 O HIS A 54 4.787 17.209 -6.180 1.00 0.00 O ATOM 300 CB HIS A 54 3.514 15.697 -3.385 1.00 0.00 C ATOM 301 CG HIS A 54 2.999 17.109 -3.244 1.00 0.00 C ATOM 302 ND1 HIS A 54 1.784 17.585 -3.748 1.00 0.00 N ATOM 303 CD2 HIS A 54 3.673 18.143 -2.661 1.00 0.00 C ATOM 304 CE1 HIS A 54 1.753 18.896 -3.451 1.00 0.00 C ATOM 305 NE2 HIS A 54 2.871 19.256 -2.796 1.00 0.00 N ATOM 306 H HIS A 54 4.621 13.464 -3.980 1.00 0.00 H ATOM 307 N TYR A 55 6.250 16.470 -4.642 1.00 0.00 N ATOM 308 CA TYR A 55 7.346 17.369 -5.017 1.00 0.00 C ATOM 309 C TYR A 55 7.811 17.170 -6.468 1.00 0.00 C ATOM 310 O TYR A 55 8.103 18.157 -7.139 1.00 0.00 O ATOM 311 CB TYR A 55 8.526 17.192 -4.049 1.00 0.00 C ATOM 312 CG TYR A 55 8.363 17.857 -2.691 1.00 0.00 C ATOM 313 CD1 TYR A 55 8.187 19.253 -2.607 1.00 0.00 C ATOM 314 CD2 TYR A 55 8.429 17.092 -1.509 1.00 0.00 C ATOM 315 CE1 TYR A 55 8.042 19.876 -1.352 1.00 0.00 C ATOM 316 CE2 TYR A 55 8.281 17.709 -0.251 1.00 0.00 C ATOM 317 CZ TYR A 55 8.082 19.105 -0.170 1.00 0.00 C ATOM 318 OH TYR A 55 7.942 19.719 1.039 1.00 0.00 O ATOM 319 HH TYR A 55 7.812 20.691 0.901 1.00 0.00 H ATOM 320 H TYR A 55 6.412 15.802 -3.862 1.00 0.00 H ATOM 321 N LEU A 56 7.825 15.941 -6.996 1.00 0.00 N ATOM 322 CA LEU A 56 8.131 15.681 -8.408 1.00 0.00 C ATOM 323 C LEU A 56 7.082 16.318 -9.334 1.00 0.00 C ATOM 324 O LEU A 56 7.454 16.955 -10.318 1.00 0.00 O ATOM 325 CB LEU A 56 8.254 14.162 -8.646 1.00 0.00 C ATOM 326 CG LEU A 56 9.596 13.555 -8.194 1.00 0.00 C ATOM 327 CD1 LEU A 56 9.518 12.028 -8.213 1.00 0.00 C ATOM 328 CD2 LEU A 56 10.730 13.965 -9.129 1.00 0.00 C ATOM 329 H LEU A 56 7.609 15.133 -6.378 1.00 0.00 H ATOM 330 N GLY A 57 5.794 16.237 -8.985 1.00 0.00 N ATOM 331 CA GLY A 57 4.727 16.936 -9.706 1.00 0.00 C ATOM 332 C GLY A 57 4.911 18.457 -9.674 1.00 0.00 C ATOM 333 O GLY A 57 4.923 19.097 -10.730 1.00 0.00 O ATOM 334 H GLY A 57 5.538 15.651 -8.165 1.00 0.00 H ATOM 335 N GLN A 58 5.188 19.031 -8.490 1.00 0.00 N ATOM 336 CA GLN A 58 5.493 20.467 -8.372 1.00 0.00 C ATOM 337 C GLN A 58 6.678 20.850 -9.258 1.00 0.00 C ATOM 338 O GLN A 58 6.571 21.790 -10.031 1.00 0.00 O ATOM 339 CB GLN A 58 5.812 20.919 -6.935 1.00 0.00 C ATOM 340 CG GLN A 58 4.734 20.602 -5.894 1.00 0.00 C ATOM 341 CD GLN A 58 4.764 21.544 -4.686 1.00 0.00 C ATOM 342 OE1 GLN A 58 3.735 21.979 -4.186 1.00 0.00 O ATOM 343 NE2 GLN A 58 5.916 21.895 -4.149 1.00 0.00 N ATOM 344 HE22 GLN A 58 6.807 21.541 -4.552 1.00 0.00 H ATOM 345 HE21 GLN A 58 5.934 22.526 -3.322 1.00 0.00 H ATOM 346 H GLN A 58 5.187 18.443 -7.632 1.00 0.00 H ATOM 347 N TYR A 59 7.783 20.107 -9.191 1.00 0.00 N ATOM 348 CA TYR A 59 9.002 20.375 -9.960 1.00 0.00 C ATOM 349 C TYR A 59 8.764 20.352 -11.472 1.00 0.00 C ATOM 350 O TYR A 59 9.168 21.282 -12.169 1.00 0.00 O ATOM 351 CB TYR A 59 10.058 19.348 -9.561 1.00 0.00 C ATOM 352 CG TYR A 59 11.414 19.539 -10.212 1.00 0.00 C ATOM 353 CD1 TYR A 59 12.381 20.367 -9.607 1.00 0.00 C ATOM 354 CD2 TYR A 59 11.711 18.880 -11.421 1.00 0.00 C ATOM 355 CE1 TYR A 59 13.645 20.531 -10.207 1.00 0.00 C ATOM 356 CE2 TYR A 59 12.970 19.051 -12.026 1.00 0.00 C ATOM 357 CZ TYR A 59 13.944 19.871 -11.419 1.00 0.00 C ATOM 358 OH TYR A 59 15.168 20.022 -11.991 1.00 0.00 O ATOM 359 HH TYR A 59 15.063 20.410 -12.896 1.00 0.00 H ATOM 360 H TYR A 59 7.780 19.286 -8.553 1.00 0.00 H ATOM 361 N ILE A 60 8.053 19.342 -11.981 1.00 0.00 N ATOM 362 CA ILE A 60 7.717 19.225 -13.407 1.00 0.00 C ATOM 363 C ILE A 60 6.841 20.416 -13.839 1.00 0.00 C ATOM 364 O ILE A 60 7.142 21.053 -14.853 1.00 0.00 O ATOM 365 CB ILE A 60 7.098 17.828 -13.677 1.00 0.00 C ATOM 366 CG1 ILE A 60 8.170 16.728 -13.457 1.00 0.00 C ATOM 367 CG2 ILE A 60 6.530 17.657 -15.099 1.00 0.00 C ATOM 368 CD1 ILE A 60 7.592 15.311 -13.368 1.00 0.00 C ATOM 369 H ILE A 60 7.720 18.599 -11.334 1.00 0.00 H ATOM 370 N MET A 61 5.839 20.805 -13.041 1.00 0.00 N ATOM 371 CA MET A 61 5.014 21.997 -13.312 1.00 0.00 C ATOM 372 C MET A 61 5.786 23.324 -13.177 1.00 0.00 C ATOM 373 O MET A 61 5.533 24.251 -13.947 1.00 0.00 O ATOM 374 CB MET A 61 3.776 22.002 -12.396 1.00 0.00 C ATOM 375 CG MET A 61 2.586 21.195 -12.940 1.00 0.00 C ATOM 376 SD MET A 61 2.823 19.411 -13.187 1.00 0.00 S ATOM 377 CE MET A 61 3.337 19.372 -14.922 1.00 0.00 C ATOM 378 H MET A 61 5.633 20.241 -12.192 1.00 0.00 H ATOM 379 N VAL A 62 6.740 23.431 -12.244 1.00 0.00 N ATOM 380 CA VAL A 62 7.494 24.659 -11.953 1.00 0.00 C ATOM 381 C VAL A 62 8.589 24.913 -12.985 1.00 0.00 C ATOM 382 O VAL A 62 8.755 26.042 -13.452 1.00 0.00 O ATOM 383 CB VAL A 62 8.039 24.557 -10.511 1.00 0.00 C ATOM 384 CG1 VAL A 62 9.262 25.410 -10.202 1.00 0.00 C ATOM 385 CG2 VAL A 62 6.934 24.923 -9.514 1.00 0.00 C ATOM 386 H VAL A 62 6.964 22.584 -11.684 1.00 0.00 H ATOM 387 N LYS A 63 9.300 23.854 -13.380 1.00 0.00 N ATOM 388 CA LYS A 63 10.333 23.887 -14.423 1.00 0.00 C ATOM 389 C LYS A 63 9.760 23.671 -15.840 1.00 0.00 C ATOM 390 O LYS A 63 10.462 23.950 -16.810 1.00 0.00 O ATOM 391 CB LYS A 63 11.466 22.910 -14.043 1.00 0.00 C ATOM 392 CG LYS A 63 12.156 23.192 -12.693 1.00 0.00 C ATOM 393 CD LYS A 63 12.801 24.582 -12.548 1.00 0.00 C ATOM 394 CE LYS A 63 13.900 24.825 -13.594 1.00 0.00 C ATOM 395 NZ LYS A 63 14.565 26.143 -13.398 1.00 0.00 N ATOM 396 HZ1 LYS A 63 13.859 26.902 -13.482 1.00 0.00 H ATOM 397 HZ2 LYS A 63 14.999 26.174 -12.453 1.00 0.00 H ATOM 398 HZ3 LYS A 63 15.300 26.270 -14.123 1.00 0.00 H ATOM 399 H LYS A 63 9.109 22.943 -12.917 1.00 0.00 H ATOM 400 N GLN A 64 8.490 23.248 -15.969 1.00 0.00 N ATOM 401 CA GLN A 64 7.747 23.104 -17.237 1.00 0.00 C ATOM 402 C GLN A 64 8.280 21.970 -18.131 1.00 0.00 C ATOM 403 O GLN A 64 8.604 22.148 -19.306 1.00 0.00 O ATOM 404 CB GLN A 64 7.543 24.456 -17.950 1.00 0.00 C ATOM 405 CG GLN A 64 6.924 25.498 -17.005 1.00 0.00 C ATOM 406 CD GLN A 64 6.590 26.832 -17.678 1.00 0.00 C ATOM 407 OE1 GLN A 64 6.829 27.071 -18.857 1.00 0.00 O ATOM 408 NE2 GLN A 64 6.021 27.769 -16.947 1.00 0.00 N ATOM 409 HE22 GLN A 64 5.809 27.589 -15.945 1.00 0.00 H ATOM 410 HE21 GLN A 64 5.784 28.688 -17.372 1.00 0.00 H ATOM 411 H GLN A 64 7.984 22.999 -15.095 1.00 0.00 H ATOM 412 N LEU A 65 8.354 20.777 -17.533 1.00 0.00 N ATOM 413 CA LEU A 65 8.886 19.534 -18.113 1.00 0.00 C ATOM 414 C LEU A 65 7.767 18.661 -18.715 1.00 0.00 C ATOM 415 O LEU A 65 7.805 17.444 -18.602 1.00 0.00 O ATOM 416 CB LEU A 65 9.696 18.795 -17.021 1.00 0.00 C ATOM 417 CG LEU A 65 11.127 19.290 -16.734 1.00 0.00 C ATOM 418 CD1 LEU A 65 11.303 20.793 -16.693 1.00 0.00 C ATOM 419 CD2 LEU A 65 11.583 18.723 -15.389 1.00 0.00 C ATOM 420 H LEU A 65 7.999 20.722 -16.557 1.00 0.00 H ATOM 421 N TYR A 66 6.725 19.247 -19.299 1.00 0.00 N ATOM 422 CA TYR A 66 5.557 18.528 -19.834 1.00 0.00 C ATOM 423 C TYR A 66 4.966 19.212 -21.086 1.00 0.00 C ATOM 424 O TYR A 66 5.320 20.350 -21.407 1.00 0.00 O ATOM 425 CB TYR A 66 4.497 18.404 -18.723 1.00 0.00 C ATOM 426 CG TYR A 66 3.798 19.706 -18.359 1.00 0.00 C ATOM 427 CD1 TYR A 66 4.469 20.694 -17.607 1.00 0.00 C ATOM 428 CD2 TYR A 66 2.472 19.932 -18.780 1.00 0.00 C ATOM 429 CE1 TYR A 66 3.821 21.904 -17.287 1.00 0.00 C ATOM 430 CE2 TYR A 66 1.820 21.139 -18.460 1.00 0.00 C ATOM 431 CZ TYR A 66 2.495 22.130 -17.713 1.00 0.00 C ATOM 432 OH TYR A 66 1.876 23.301 -17.393 1.00 0.00 O ATOM 433 HH TYR A 66 2.497 23.869 -16.872 1.00 0.00 H ATOM 434 H TYR A 66 6.736 20.284 -19.383 1.00 0.00 H ATOM 435 N ASP A 67 4.054 18.532 -21.792 1.00 0.00 N ATOM 436 CA ASP A 67 3.323 19.084 -22.948 1.00 0.00 C ATOM 437 C ASP A 67 1.906 19.560 -22.573 1.00 0.00 C ATOM 438 O ASP A 67 1.187 18.881 -21.839 1.00 0.00 O ATOM 439 CB ASP A 67 3.252 18.041 -24.065 1.00 0.00 C ATOM 440 CG ASP A 67 2.680 18.647 -25.353 1.00 0.00 C ATOM 441 OD1 ASP A 67 1.438 18.664 -25.495 1.00 0.00 O ATOM 442 OD2 ASP A 67 3.468 19.141 -26.195 1.00 0.00 O ATOM 443 H ASP A 67 3.848 17.553 -21.507 1.00 0.00 H ATOM 444 N GLN A 68 1.477 20.712 -23.103 1.00 0.00 N ATOM 445 CA GLN A 68 0.180 21.314 -22.784 1.00 0.00 C ATOM 446 C GLN A 68 -1.060 20.575 -23.324 1.00 0.00 C ATOM 447 O GLN A 68 -2.155 20.771 -22.792 1.00 0.00 O ATOM 448 CB GLN A 68 0.203 22.795 -23.201 1.00 0.00 C ATOM 449 CG GLN A 68 0.171 23.022 -24.726 1.00 0.00 C ATOM 450 CD GLN A 68 0.227 24.499 -25.131 1.00 0.00 C ATOM 451 OE1 GLN A 68 0.268 25.419 -24.322 1.00 0.00 O ATOM 452 NE2 GLN A 68 0.229 24.791 -26.416 1.00 0.00 N ATOM 453 HE22 GLN A 68 0.195 24.029 -27.123 1.00 0.00 H ATOM 454 HE21 GLN A 68 0.265 25.784 -26.724 1.00 0.00 H ATOM 455 H GLN A 68 2.097 21.206 -23.777 1.00 0.00 H ATOM 456 N GLN A 69 -0.910 19.725 -24.344 1.00 0.00 N ATOM 457 CA GLN A 69 -1.973 18.877 -24.899 1.00 0.00 C ATOM 458 C GLN A 69 -1.796 17.405 -24.488 1.00 0.00 C ATOM 459 O GLN A 69 -2.787 16.720 -24.229 1.00 0.00 O ATOM 460 CB GLN A 69 -1.999 19.057 -26.428 1.00 0.00 C ATOM 461 CG GLN A 69 -3.059 18.221 -27.169 1.00 0.00 C ATOM 462 CD GLN A 69 -4.496 18.535 -26.750 1.00 0.00 C ATOM 463 OE1 GLN A 69 -5.181 19.362 -27.341 1.00 0.00 O ATOM 464 NE2 GLN A 69 -5.012 17.898 -25.719 1.00 0.00 N ATOM 465 HE22 GLN A 69 -4.445 17.193 -25.206 1.00 0.00 H ATOM 466 HE21 GLN A 69 -5.987 18.100 -25.418 1.00 0.00 H ATOM 467 H GLN A 69 0.033 19.659 -24.779 1.00 0.00 H ATOM 468 N GLU A 70 -0.555 16.930 -24.359 1.00 0.00 N ATOM 469 CA GLU A 70 -0.221 15.572 -23.902 1.00 0.00 C ATOM 470 C GLU A 70 0.147 15.616 -22.410 1.00 0.00 C ATOM 471 O GLU A 70 1.256 15.264 -22.014 1.00 0.00 O ATOM 472 CB GLU A 70 0.860 14.928 -24.797 1.00 0.00 C ATOM 473 CG GLU A 70 0.469 14.781 -26.275 1.00 0.00 C ATOM 474 CD GLU A 70 -0.653 13.746 -26.484 1.00 0.00 C ATOM 475 OE1 GLU A 70 -0.361 12.525 -26.507 1.00 0.00 O ATOM 476 OE2 GLU A 70 -1.834 14.140 -26.640 1.00 0.00 O ATOM 477 H GLU A 70 0.232 17.566 -24.599 1.00 0.00 H ATOM 478 N GLN A 71 -0.777 16.097 -21.567 1.00 0.00 N ATOM 479 CA GLN A 71 -0.502 16.399 -20.152 1.00 0.00 C ATOM 480 C GLN A 71 -0.173 15.141 -19.327 1.00 0.00 C ATOM 481 O GLN A 71 0.560 15.215 -18.341 1.00 0.00 O ATOM 482 CB GLN A 71 -1.690 17.162 -19.539 1.00 0.00 C ATOM 483 CG GLN A 71 -1.931 18.521 -20.224 1.00 0.00 C ATOM 484 CD GLN A 71 -3.091 19.322 -19.627 1.00 0.00 C ATOM 485 OE1 GLN A 71 -3.641 19.028 -18.572 1.00 0.00 O ATOM 486 NE2 GLN A 71 -3.511 20.382 -20.287 1.00 0.00 N ATOM 487 HE22 GLN A 71 -3.058 20.649 -21.184 1.00 0.00 H ATOM 488 HE21 GLN A 71 -4.295 20.952 -19.911 1.00 0.00 H ATOM 489 H GLN A 71 -1.737 16.266 -21.930 1.00 0.00 H ATOM 490 N HIS A 72 -0.649 13.973 -19.771 1.00 0.00 N ATOM 491 CA HIS A 72 -0.290 12.645 -19.251 1.00 0.00 C ATOM 492 C HIS A 72 1.147 12.208 -19.597 1.00 0.00 C ATOM 493 O HIS A 72 1.573 11.132 -19.180 1.00 0.00 O ATOM 494 CB HIS A 72 -1.296 11.624 -19.805 1.00 0.00 C ATOM 495 CG HIS A 72 -1.282 11.550 -21.315 1.00 0.00 C ATOM 496 ND1 HIS A 72 -2.016 12.380 -22.170 1.00 0.00 N ATOM 497 CD2 HIS A 72 -0.504 10.717 -22.066 1.00 0.00 C ATOM 498 CE1 HIS A 72 -1.678 12.011 -23.417 1.00 0.00 C ATOM 499 NE2 HIS A 72 -0.768 11.022 -23.384 1.00 0.00 N ATOM 500 H HIS A 72 -1.334 14.007 -20.553 1.00 0.00 H ATOM 501 N MET A 73 1.889 13.010 -20.364 1.00 0.00 N ATOM 502 CA MET A 73 3.246 12.743 -20.834 1.00 0.00 C ATOM 503 C MET A 73 4.217 13.823 -20.330 1.00 0.00 C ATOM 504 O MET A 73 3.947 15.025 -20.404 1.00 0.00 O ATOM 505 CB MET A 73 3.229 12.650 -22.368 1.00 0.00 C ATOM 506 CG MET A 73 4.473 11.977 -22.906 1.00 0.00 C ATOM 507 SD MET A 73 4.550 10.215 -22.529 1.00 0.00 S ATOM 508 CE MET A 73 6.230 10.037 -23.121 1.00 0.00 C ATOM 509 H MET A 73 1.460 13.911 -20.655 1.00 0.00 H ATOM 510 N VAL A 74 5.370 13.393 -19.818 1.00 0.00 N ATOM 511 CA VAL A 74 6.435 14.249 -19.290 1.00 0.00 C ATOM 512 C VAL A 74 7.527 14.325 -20.353 1.00 0.00 C ATOM 513 O VAL A 74 7.852 13.329 -20.997 1.00 0.00 O ATOM 514 CB VAL A 74 6.938 13.711 -17.932 1.00 0.00 C ATOM 515 CG1 VAL A 74 8.020 14.600 -17.309 1.00 0.00 C ATOM 516 CG2 VAL A 74 5.779 13.643 -16.924 1.00 0.00 C ATOM 517 H VAL A 74 5.526 12.365 -19.791 1.00 0.00 H ATOM 518 N TYR A 75 8.074 15.522 -20.534 1.00 0.00 N ATOM 519 CA TYR A 75 9.044 15.910 -21.554 1.00 0.00 C ATOM 520 C TYR A 75 10.122 16.779 -20.903 1.00 0.00 C ATOM 521 O TYR A 75 10.164 18.002 -21.043 1.00 0.00 O ATOM 522 CB TYR A 75 8.323 16.613 -22.710 1.00 0.00 C ATOM 523 CG TYR A 75 7.668 15.618 -23.638 1.00 0.00 C ATOM 524 CD1 TYR A 75 8.493 14.725 -24.344 1.00 0.00 C ATOM 525 CD2 TYR A 75 6.270 15.548 -23.767 1.00 0.00 C ATOM 526 CE1 TYR A 75 7.923 13.760 -25.190 1.00 0.00 C ATOM 527 CE2 TYR A 75 5.696 14.603 -24.638 1.00 0.00 C ATOM 528 CZ TYR A 75 6.520 13.704 -25.353 1.00 0.00 C ATOM 529 OH TYR A 75 5.956 12.786 -26.187 1.00 0.00 O ATOM 530 HH TYR A 75 6.668 12.240 -26.605 1.00 0.00 H ATOM 531 H TYR A 75 7.777 16.268 -19.873 1.00 0.00 H ATOM 532 N CYS A 76 10.980 16.113 -20.132 1.00 0.00 N ATOM 533 CA CYS A 76 12.099 16.744 -19.423 1.00 0.00 C ATOM 534 C CYS A 76 13.311 17.052 -20.316 1.00 0.00 C ATOM 535 O CYS A 76 14.125 17.889 -19.935 1.00 0.00 O ATOM 536 CB CYS A 76 12.418 15.995 -18.112 1.00 0.00 C ATOM 537 SG CYS A 76 12.420 14.188 -18.281 1.00 0.00 S ATOM 538 H CYS A 76 10.849 15.087 -20.026 1.00 0.00 H ATOM 539 N GLY A 77 13.428 16.409 -21.483 1.00 0.00 N ATOM 540 CA GLY A 77 14.357 16.708 -22.597 1.00 0.00 C ATOM 541 C GLY A 77 15.877 16.757 -22.343 1.00 0.00 C ATOM 542 O GLY A 77 16.645 16.850 -23.303 1.00 0.00 O ATOM 543 H GLY A 77 12.789 15.601 -21.625 1.00 0.00 H ATOM 544 N GLY A 78 16.324 16.703 -21.087 1.00 0.00 N ATOM 545 CA GLY A 78 17.711 16.952 -20.673 1.00 0.00 C ATOM 546 C GLY A 78 17.860 17.627 -19.299 1.00 0.00 C ATOM 547 O GLY A 78 18.990 17.871 -18.873 1.00 0.00 O ATOM 548 H GLY A 78 15.637 16.466 -20.343 1.00 0.00 H ATOM 549 N ASP A 79 16.760 17.933 -18.592 1.00 0.00 N ATOM 550 CA ASP A 79 16.803 18.374 -17.188 1.00 0.00 C ATOM 551 C ASP A 79 17.519 17.363 -16.285 1.00 0.00 C ATOM 552 O ASP A 79 17.464 16.156 -16.524 1.00 0.00 O ATOM 553 CB ASP A 79 15.376 18.593 -16.666 1.00 0.00 C ATOM 554 CG ASP A 79 15.396 19.369 -15.342 1.00 0.00 C ATOM 555 OD1 ASP A 79 15.467 20.619 -15.379 1.00 0.00 O ATOM 556 OD2 ASP A 79 15.388 18.715 -14.274 1.00 0.00 O ATOM 557 H ASP A 79 15.834 17.855 -19.058 1.00 0.00 H ATOM 558 N LEU A 80 18.128 17.856 -15.204 1.00 0.00 N ATOM 559 CA LEU A 80 18.769 17.046 -14.170 1.00 0.00 C ATOM 560 C LEU A 80 17.874 15.896 -13.667 1.00 0.00 C ATOM 561 O LEU A 80 18.377 14.797 -13.447 1.00 0.00 O ATOM 562 CB LEU A 80 19.157 18.003 -13.031 1.00 0.00 C ATOM 563 CG LEU A 80 19.899 17.330 -11.868 1.00 0.00 C ATOM 564 CD1 LEU A 80 21.239 16.723 -12.290 1.00 0.00 C ATOM 565 CD2 LEU A 80 20.166 18.355 -10.766 1.00 0.00 C ATOM 566 H LEU A 80 18.148 18.890 -15.090 1.00 0.00 H ATOM 567 N LEU A 81 16.557 16.112 -13.552 1.00 0.00 N ATOM 568 CA LEU A 81 15.571 15.071 -13.233 1.00 0.00 C ATOM 569 C LEU A 81 15.541 13.969 -14.309 1.00 0.00 C ATOM 570 O LEU A 81 15.725 12.795 -13.996 1.00 0.00 O ATOM 571 CB LEU A 81 14.217 15.782 -13.018 1.00 0.00 C ATOM 572 CG LEU A 81 12.952 14.948 -12.736 1.00 0.00 C ATOM 573 CD1 LEU A 81 12.213 14.539 -14.011 1.00 0.00 C ATOM 574 CD2 LEU A 81 13.189 13.724 -11.850 1.00 0.00 C ATOM 575 H LEU A 81 16.209 17.081 -13.698 1.00 0.00 H ATOM 576 N GLY A 82 15.368 14.338 -15.581 1.00 0.00 N ATOM 577 CA GLY A 82 15.382 13.395 -16.715 1.00 0.00 C ATOM 578 C GLY A 82 16.703 12.632 -16.886 1.00 0.00 C ATOM 579 O GLY A 82 16.715 11.434 -17.174 1.00 0.00 O ATOM 580 H GLY A 82 15.215 15.347 -15.783 1.00 0.00 H ATOM 581 N GLU A 83 17.830 13.307 -16.679 1.00 0.00 N ATOM 582 CA GLU A 83 19.179 12.722 -16.737 1.00 0.00 C ATOM 583 C GLU A 83 19.393 11.700 -15.615 1.00 0.00 C ATOM 584 O GLU A 83 19.871 10.590 -15.855 1.00 0.00 O ATOM 585 CB GLU A 83 20.220 13.835 -16.577 1.00 0.00 C ATOM 586 CG GLU A 83 20.187 14.876 -17.695 1.00 0.00 C ATOM 587 CD GLU A 83 21.211 14.560 -18.801 1.00 0.00 C ATOM 588 OE1 GLU A 83 20.893 13.765 -19.719 1.00 0.00 O ATOM 589 OE2 GLU A 83 22.347 15.095 -18.760 1.00 0.00 O ATOM 590 H GLU A 83 17.752 14.321 -16.461 1.00 0.00 H ATOM 591 N LEU A 84 18.998 12.075 -14.394 1.00 0.00 N ATOM 592 CA LEU A 84 19.069 11.216 -13.205 1.00 0.00 C ATOM 593 C LEU A 84 18.144 9.991 -13.325 1.00 0.00 C ATOM 594 O LEU A 84 18.578 8.869 -13.050 1.00 0.00 O ATOM 595 CB LEU A 84 18.797 12.083 -11.956 1.00 0.00 C ATOM 596 CG LEU A 84 18.894 11.433 -10.561 1.00 0.00 C ATOM 597 CD1 LEU A 84 17.650 10.634 -10.180 1.00 0.00 C ATOM 598 CD2 LEU A 84 20.129 10.548 -10.388 1.00 0.00 C ATOM 599 H LEU A 84 18.616 13.036 -14.279 1.00 0.00 H ATOM 600 N LEU A 85 16.902 10.170 -13.796 1.00 0.00 N ATOM 601 CA LEU A 85 15.975 9.051 -14.025 1.00 0.00 C ATOM 602 C LEU A 85 16.390 8.178 -15.218 1.00 0.00 C ATOM 603 O LEU A 85 16.089 6.984 -15.254 1.00 0.00 O ATOM 604 CB LEU A 85 14.520 9.563 -14.070 1.00 0.00 C ATOM 605 CG LEU A 85 13.865 9.864 -15.426 1.00 0.00 C ATOM 606 CD1 LEU A 85 13.109 8.647 -15.959 1.00 0.00 C ATOM 607 CD2 LEU A 85 12.827 10.972 -15.275 1.00 0.00 C ATOM 608 H LEU A 85 16.582 11.137 -14.008 1.00 0.00 H ATOM 609 N GLY A 86 17.117 8.762 -16.176 1.00 0.00 N ATOM 610 CA GLY A 86 17.699 8.063 -17.325 1.00 0.00 C ATOM 611 C GLY A 86 16.778 7.997 -18.546 1.00 0.00 C ATOM 612 O GLY A 86 17.179 7.466 -19.583 1.00 0.00 O ATOM 613 H GLY A 86 17.281 9.786 -16.100 1.00 0.00 H ATOM 614 N ARG A 87 15.569 8.570 -18.448 1.00 0.00 N ATOM 615 CA ARG A 87 14.637 8.794 -19.570 1.00 0.00 C ATOM 616 C ARG A 87 14.250 10.270 -19.602 1.00 0.00 C ATOM 617 O ARG A 87 13.801 10.810 -18.597 1.00 0.00 O ATOM 618 CB ARG A 87 13.394 7.878 -19.444 1.00 0.00 C ATOM 619 CG ARG A 87 13.226 6.874 -20.594 1.00 0.00 C ATOM 620 CD ARG A 87 14.285 5.767 -20.544 1.00 0.00 C ATOM 621 NE ARG A 87 14.037 4.734 -21.569 1.00 0.00 N ATOM 622 CZ ARG A 87 14.801 3.688 -21.836 1.00 0.00 C ATOM 623 NH1 ARG A 87 15.914 3.460 -21.196 1.00 0.00 N ATOM 624 NH2 ARG A 87 14.456 2.838 -22.761 1.00 0.00 N ATOM 625 HE ARG A 87 13.174 4.840 -22.139 1.00 0.00 H ATOM 626 HH12 ARG A 87 16.489 2.627 -21.434 1.00 0.00 H ATOM 627 HH11 ARG A 87 16.227 4.112 -20.448 1.00 0.00 H ATOM 628 HH22 ARG A 87 15.062 2.018 -22.966 1.00 0.00 H ATOM 629 HH21 ARG A 87 13.575 2.980 -23.295 1.00 0.00 H ATOM 630 H ARG A 87 15.264 8.882 -17.504 1.00 0.00 H ATOM 631 N GLN A 88 14.401 10.920 -20.755 1.00 0.00 N ATOM 632 CA GLN A 88 14.065 12.344 -20.930 1.00 0.00 C ATOM 633 C GLN A 88 12.582 12.565 -21.313 1.00 0.00 C ATOM 634 O GLN A 88 12.138 13.703 -21.484 1.00 0.00 O ATOM 635 CB GLN A 88 15.082 13.008 -21.875 1.00 0.00 C ATOM 636 CG GLN A 88 16.497 13.143 -21.267 1.00 0.00 C ATOM 637 CD GLN A 88 17.303 11.840 -21.277 1.00 0.00 C ATOM 638 OE1 GLN A 88 17.730 11.359 -22.318 1.00 0.00 O ATOM 639 NE2 GLN A 88 17.528 11.194 -20.149 1.00 0.00 N ATOM 640 HE22 GLN A 88 17.176 11.580 -19.250 1.00 0.00 H ATOM 641 HE21 GLN A 88 18.057 10.299 -20.159 1.00 0.00 H ATOM 642 H GLN A 88 14.775 10.396 -21.572 1.00 0.00 H ATOM 643 N SER A 89 11.804 11.482 -21.401 1.00 0.00 N ATOM 644 CA SER A 89 10.341 11.469 -21.527 1.00 0.00 C ATOM 645 C SER A 89 9.759 10.166 -20.959 1.00 0.00 C ATOM 646 O SER A 89 10.352 9.092 -21.095 1.00 0.00 O ATOM 647 CB SER A 89 9.912 11.681 -22.987 1.00 0.00 C ATOM 648 OG SER A 89 10.425 10.666 -23.841 1.00 0.00 O ATOM 649 HG SER A 89 10.089 9.784 -23.543 1.00 0.00 H ATOM 650 H SER A 89 12.281 10.558 -21.378 1.00 0.00 H ATOM 651 N PHE A 90 8.613 10.264 -20.279 1.00 0.00 N ATOM 652 CA PHE A 90 7.879 9.132 -19.690 1.00 0.00 C ATOM 653 C PHE A 90 6.393 9.481 -19.502 1.00 0.00 C ATOM 654 O PHE A 90 6.020 10.655 -19.499 1.00 0.00 O ATOM 655 CB PHE A 90 8.522 8.698 -18.354 1.00 0.00 C ATOM 656 CG PHE A 90 8.475 9.735 -17.245 1.00 0.00 C ATOM 657 CD1 PHE A 90 9.517 10.673 -17.108 1.00 0.00 C ATOM 658 CD2 PHE A 90 7.388 9.764 -16.349 1.00 0.00 C ATOM 659 CE1 PHE A 90 9.460 11.648 -16.095 1.00 0.00 C ATOM 660 CE2 PHE A 90 7.330 10.742 -15.341 1.00 0.00 C ATOM 661 CZ PHE A 90 8.361 11.689 -15.219 1.00 0.00 C ATOM 662 H PHE A 90 8.208 11.214 -20.156 1.00 0.00 H ATOM 663 N SER A 91 5.542 8.467 -19.340 1.00 0.00 N ATOM 664 CA SER A 91 4.093 8.631 -19.152 1.00 0.00 C ATOM 665 C SER A 91 3.680 8.519 -17.686 1.00 0.00 C ATOM 666 O SER A 91 4.234 7.730 -16.922 1.00 0.00 O ATOM 667 CB SER A 91 3.352 7.610 -20.013 1.00 0.00 C ATOM 668 OG SER A 91 1.962 7.638 -19.739 1.00 0.00 O ATOM 669 HG SER A 91 1.501 6.970 -20.306 1.00 0.00 H ATOM 670 H SER A 91 5.927 7.501 -19.347 1.00 0.00 H ATOM 671 N VAL A 92 2.641 9.262 -17.306 1.00 0.00 N ATOM 672 CA VAL A 92 1.980 9.171 -16.000 1.00 0.00 C ATOM 673 C VAL A 92 1.247 7.827 -15.836 1.00 0.00 C ATOM 674 O VAL A 92 1.185 7.301 -14.723 1.00 0.00 O ATOM 675 CB VAL A 92 1.016 10.363 -15.836 1.00 0.00 C ATOM 676 CG1 VAL A 92 0.256 10.294 -14.514 1.00 0.00 C ATOM 677 CG2 VAL A 92 1.759 11.707 -15.848 1.00 0.00 C ATOM 678 H VAL A 92 2.272 9.957 -17.985 1.00 0.00 H ATOM 679 N LYS A 93 0.745 7.233 -16.934 1.00 0.00 N ATOM 680 CA LYS A 93 0.112 5.895 -16.940 1.00 0.00 C ATOM 681 C LYS A 93 1.074 4.738 -17.261 1.00 0.00 C ATOM 682 O LYS A 93 0.681 3.574 -17.180 1.00 0.00 O ATOM 683 CB LYS A 93 -1.182 5.892 -17.777 1.00 0.00 C ATOM 684 CG LYS A 93 -0.975 6.117 -19.282 1.00 0.00 C ATOM 685 CD LYS A 93 -2.308 5.989 -20.039 1.00 0.00 C ATOM 686 CE LYS A 93 -2.168 6.244 -21.548 1.00 0.00 C ATOM 687 NZ LYS A 93 -1.492 5.123 -22.261 1.00 0.00 N ATOM 688 HZ1 LYS A 93 -0.537 4.991 -21.870 1.00 0.00 H ATOM 689 HZ2 LYS A 93 -2.044 4.251 -22.135 1.00 0.00 H ATOM 690 HZ3 LYS A 93 -1.425 5.349 -23.274 1.00 0.00 H ATOM 691 H LYS A 93 0.806 7.747 -17.836 1.00 0.00 H ATOM 692 N ASP A 94 2.337 5.045 -17.572 1.00 0.00 N ATOM 693 CA ASP A 94 3.437 4.075 -17.689 1.00 0.00 C ATOM 694 C ASP A 94 4.762 4.640 -17.109 1.00 0.00 C ATOM 695 O ASP A 94 5.714 4.901 -17.854 1.00 0.00 O ATOM 696 CB ASP A 94 3.561 3.594 -19.147 1.00 0.00 C ATOM 697 CG ASP A 94 4.618 2.487 -19.325 1.00 0.00 C ATOM 698 OD1 ASP A 94 4.865 1.707 -18.373 1.00 0.00 O ATOM 699 OD2 ASP A 94 5.184 2.369 -20.439 1.00 0.00 O ATOM 700 H ASP A 94 2.559 6.046 -17.745 1.00 0.00 H ATOM 701 N PRO A 95 4.846 4.850 -15.776 1.00 0.00 N ATOM 702 CA PRO A 95 5.993 5.457 -15.084 1.00 0.00 C ATOM 703 C PRO A 95 7.147 4.460 -14.839 1.00 0.00 C ATOM 704 O PRO A 95 7.877 4.575 -13.856 1.00 0.00 O ATOM 705 CB PRO A 95 5.389 6.033 -13.795 1.00 0.00 C ATOM 706 CG PRO A 95 4.332 4.989 -13.441 1.00 0.00 C ATOM 707 CD PRO A 95 3.774 4.612 -14.812 1.00 0.00 C ATOM 708 N SER A 96 7.332 3.467 -15.715 1.00 0.00 N ATOM 709 CA SER A 96 8.296 2.366 -15.541 1.00 0.00 C ATOM 710 C SER A 96 9.741 2.827 -15.247 1.00 0.00 C ATOM 711 O SER A 96 10.284 2.411 -14.217 1.00 0.00 O ATOM 712 CB SER A 96 8.235 1.427 -16.755 1.00 0.00 C ATOM 713 OG SER A 96 9.115 0.322 -16.602 1.00 0.00 O ATOM 714 HG SER A 96 9.052 -0.262 -17.399 1.00 0.00 H ATOM 715 H SER A 96 6.755 3.472 -16.580 1.00 0.00 H ATOM 716 N PRO A 97 10.367 3.738 -16.032 1.00 0.00 N ATOM 717 CA PRO A 97 11.714 4.231 -15.721 1.00 0.00 C ATOM 718 C PRO A 97 11.756 5.112 -14.458 1.00 0.00 C ATOM 719 O PRO A 97 12.804 5.226 -13.821 1.00 0.00 O ATOM 720 CB PRO A 97 12.160 5.000 -16.967 1.00 0.00 C ATOM 721 CG PRO A 97 10.847 5.509 -17.556 1.00 0.00 C ATOM 722 CD PRO A 97 9.897 4.346 -17.275 1.00 0.00 C ATOM 723 N LEU A 98 10.623 5.704 -14.054 1.00 0.00 N ATOM 724 CA LEU A 98 10.520 6.497 -12.828 1.00 0.00 C ATOM 725 C LEU A 98 10.580 5.598 -11.584 1.00 0.00 C ATOM 726 O LEU A 98 11.391 5.836 -10.693 1.00 0.00 O ATOM 727 CB LEU A 98 9.229 7.335 -12.859 1.00 0.00 C ATOM 728 CG LEU A 98 9.286 8.531 -11.896 1.00 0.00 C ATOM 729 CD1 LEU A 98 10.053 9.688 -12.534 1.00 0.00 C ATOM 730 CD2 LEU A 98 7.876 9.011 -11.571 1.00 0.00 C ATOM 731 H LEU A 98 9.773 5.594 -14.643 1.00 0.00 H ATOM 732 N TYR A 99 9.785 4.524 -11.544 1.00 0.00 N ATOM 733 CA TYR A 99 9.844 3.533 -10.459 1.00 0.00 C ATOM 734 C TYR A 99 11.204 2.830 -10.416 1.00 0.00 C ATOM 735 O TYR A 99 11.750 2.611 -9.334 1.00 0.00 O ATOM 736 CB TYR A 99 8.719 2.500 -10.610 1.00 0.00 C ATOM 737 CG TYR A 99 7.385 2.943 -10.026 1.00 0.00 C ATOM 738 CD1 TYR A 99 6.666 4.012 -10.599 1.00 0.00 C ATOM 739 CD2 TYR A 99 6.878 2.302 -8.877 1.00 0.00 C ATOM 740 CE1 TYR A 99 5.450 4.440 -10.030 1.00 0.00 C ATOM 741 CE2 TYR A 99 5.659 2.722 -8.309 1.00 0.00 C ATOM 742 CZ TYR A 99 4.940 3.792 -8.883 1.00 0.00 C ATOM 743 OH TYR A 99 3.762 4.191 -8.326 1.00 0.00 O ATOM 744 HH TYR A 99 3.391 4.947 -8.847 1.00 0.00 H ATOM 745 H TYR A 99 9.097 4.384 -12.311 1.00 0.00 H ATOM 746 N ASP A 100 11.785 2.536 -11.582 1.00 0.00 N ATOM 747 CA ASP A 100 13.113 1.932 -11.688 1.00 0.00 C ATOM 748 C ASP A 100 14.210 2.825 -11.102 1.00 0.00 C ATOM 749 O ASP A 100 15.050 2.339 -10.343 1.00 0.00 O ATOM 750 CB ASP A 100 13.403 1.632 -13.162 1.00 0.00 C ATOM 751 CG ASP A 100 14.686 0.810 -13.348 1.00 0.00 C ATOM 752 OD1 ASP A 100 14.730 -0.362 -12.908 1.00 0.00 O ATOM 753 OD2 ASP A 100 15.663 1.331 -13.938 1.00 0.00 O ATOM 754 H ASP A 100 11.267 2.747 -12.459 1.00 0.00 H ATOM 755 N MET A 101 14.168 4.136 -11.377 1.00 0.00 N ATOM 756 CA MET A 101 15.071 5.071 -10.697 1.00 0.00 C ATOM 757 C MET A 101 14.791 5.139 -9.193 1.00 0.00 C ATOM 758 O MET A 101 15.732 5.067 -8.411 1.00 0.00 O ATOM 759 CB MET A 101 15.133 6.464 -11.357 1.00 0.00 C ATOM 760 CG MET A 101 14.016 7.463 -11.021 1.00 0.00 C ATOM 761 SD MET A 101 14.604 9.150 -10.748 1.00 0.00 S ATOM 762 CE MET A 101 13.082 9.855 -10.087 1.00 0.00 C ATOM 763 H MET A 101 13.489 4.494 -12.079 1.00 0.00 H ATOM 764 N LEU A 102 13.531 5.221 -8.752 1.00 0.00 N ATOM 765 CA LEU A 102 13.185 5.422 -7.341 1.00 0.00 C ATOM 766 C LEU A 102 13.702 4.247 -6.506 1.00 0.00 C ATOM 767 O LEU A 102 14.471 4.472 -5.575 1.00 0.00 O ATOM 768 CB LEU A 102 11.664 5.646 -7.188 1.00 0.00 C ATOM 769 CG LEU A 102 11.158 7.027 -7.661 1.00 0.00 C ATOM 770 CD1 LEU A 102 9.632 7.028 -7.733 1.00 0.00 C ATOM 771 CD2 LEU A 102 11.583 8.162 -6.726 1.00 0.00 C ATOM 772 H LEU A 102 12.759 5.138 -9.444 1.00 0.00 H ATOM 773 N ARG A 103 13.432 3.007 -6.930 1.00 0.00 N ATOM 774 CA ARG A 103 13.921 1.770 -6.285 1.00 0.00 C ATOM 775 C ARG A 103 15.454 1.636 -6.252 1.00 0.00 C ATOM 776 O ARG A 103 15.971 0.877 -5.431 1.00 0.00 O ATOM 777 CB ARG A 103 13.283 0.554 -6.979 1.00 0.00 C ATOM 778 CG ARG A 103 11.776 0.457 -6.680 1.00 0.00 C ATOM 779 CD ARG A 103 11.113 -0.684 -7.459 1.00 0.00 C ATOM 780 NE ARG A 103 11.600 -2.014 -7.031 1.00 0.00 N ATOM 781 CZ ARG A 103 11.121 -2.778 -6.063 1.00 0.00 C ATOM 782 NH1 ARG A 103 10.104 -2.421 -5.328 1.00 0.00 N ATOM 783 NH2 ARG A 103 11.664 -3.935 -5.811 1.00 0.00 N ATOM 784 HE ARG A 103 12.416 -2.393 -7.553 1.00 0.00 H ATOM 785 HH12 ARG A 103 9.759 -3.052 -4.577 1.00 0.00 H ATOM 786 HH11 ARG A 103 9.639 -1.506 -5.493 1.00 0.00 H ATOM 787 HH22 ARG A 103 11.284 -4.533 -5.049 1.00 0.00 H ATOM 788 HH21 ARG A 103 12.477 -4.261 -6.372 1.00 0.00 H ATOM 789 H ARG A 103 12.834 2.906 -7.775 1.00 0.00 H ATOM 790 N LYS A 104 16.182 2.380 -7.101 1.00 0.00 N ATOM 791 CA LYS A 104 17.662 2.459 -7.109 1.00 0.00 C ATOM 792 C LYS A 104 18.240 3.746 -6.495 1.00 0.00 C ATOM 793 O LYS A 104 19.460 3.863 -6.371 1.00 0.00 O ATOM 794 CB LYS A 104 18.181 2.193 -8.534 1.00 0.00 C ATOM 795 CG LYS A 104 18.014 0.706 -8.899 1.00 0.00 C ATOM 796 CD LYS A 104 18.552 0.358 -10.294 1.00 0.00 C ATOM 797 CE LYS A 104 17.649 0.949 -11.381 1.00 0.00 C ATOM 798 NZ LYS A 104 18.043 0.513 -12.745 1.00 0.00 N ATOM 799 HZ1 LYS A 104 19.019 0.818 -12.937 1.00 0.00 H ATOM 800 HZ2 LYS A 104 17.984 -0.523 -12.807 1.00 0.00 H ATOM 801 HZ3 LYS A 104 17.401 0.940 -13.443 1.00 0.00 H ATOM 802 H LYS A 104 15.667 2.944 -7.807 1.00 0.00 H ATOM 803 N ASN A 105 17.395 4.696 -6.080 1.00 0.00 N ATOM 804 CA ASN A 105 17.805 5.948 -5.422 1.00 0.00 C ATOM 805 C ASN A 105 17.416 5.929 -3.934 1.00 0.00 C ATOM 806 O ASN A 105 18.255 6.029 -3.040 1.00 0.00 O ATOM 807 CB ASN A 105 17.143 7.133 -6.163 1.00 0.00 C ATOM 808 CG ASN A 105 17.936 7.593 -7.373 1.00 0.00 C ATOM 809 OD1 ASN A 105 18.679 8.557 -7.341 1.00 0.00 O ATOM 810 ND2 ASN A 105 17.790 6.902 -8.469 1.00 0.00 N ATOM 811 HD22 ASN A 105 17.153 6.080 -8.485 1.00 0.00 H ATOM 812 HD21 ASN A 105 18.311 7.172 -9.328 1.00 0.00 H ATOM 813 H ASN A 105 16.378 4.540 -6.233 1.00 0.00 H ATOM 814 N LEU A 106 16.115 5.798 -3.693 1.00 0.00 N ATOM 815 CA LEU A 106 15.494 5.659 -2.372 1.00 0.00 C ATOM 816 C LEU A 106 15.738 4.255 -1.788 1.00 0.00 C ATOM 817 O LEU A 106 15.949 3.289 -2.524 1.00 0.00 O ATOM 818 CB LEU A 106 13.972 5.924 -2.472 1.00 0.00 C ATOM 819 CG LEU A 106 13.500 7.379 -2.661 1.00 0.00 C ATOM 820 CD1 LEU A 106 14.039 8.062 -3.918 1.00 0.00 C ATOM 821 CD2 LEU A 106 11.975 7.376 -2.753 1.00 0.00 C ATOM 822 H LEU A 106 15.480 5.794 -4.517 1.00 0.00 H ATOM 823 N VAL A 107 15.594 4.117 -0.464 1.00 0.00 N ATOM 824 CA VAL A 107 15.576 2.812 0.244 1.00 0.00 C ATOM 825 C VAL A 107 14.250 2.045 0.088 1.00 0.00 C ATOM 826 O VAL A 107 13.682 1.530 1.052 1.00 0.00 O ATOM 827 CB VAL A 107 16.024 2.904 1.716 1.00 0.00 C ATOM 828 CG1 VAL A 107 17.494 3.330 1.802 1.00 0.00 C ATOM 829 CG2 VAL A 107 15.173 3.848 2.575 1.00 0.00 C ATOM 830 H VAL A 107 15.488 4.980 0.106 1.00 0.00 H ATOM 831 N THR A 108 13.756 1.947 -1.149 1.00 0.00 N ATOM 832 CA THR A 108 12.618 1.087 -1.517 1.00 0.00 C ATOM 833 C THR A 108 11.322 1.441 -0.770 1.00 0.00 C ATOM 834 O THR A 108 10.729 0.630 -0.055 1.00 0.00 O ATOM 835 CB THR A 108 13.022 -0.398 -1.398 1.00 0.00 C ATOM 836 OG1 THR A 108 14.236 -0.617 -2.096 1.00 0.00 O ATOM 837 CG2 THR A 108 12.003 -1.352 -2.047 1.00 0.00 C ATOM 838 HG1 THR A 108 14.493 -1.570 -2.018 1.00 0.00 H ATOM 839 H THR A 108 14.202 2.513 -1.899 1.00 0.00 H ATOM 840 N LEU A 109 10.875 2.691 -0.935 1.00 0.00 N ATOM 841 CA LEU A 109 9.553 3.141 -0.494 1.00 0.00 C ATOM 842 C LEU A 109 8.547 2.944 -1.637 1.00 0.00 C ATOM 843 O LEU A 109 8.844 3.248 -2.795 1.00 0.00 O ATOM 844 CB LEU A 109 9.608 4.605 -0.028 1.00 0.00 C ATOM 845 CG LEU A 109 10.228 4.877 1.352 1.00 0.00 C ATOM 846 CD1 LEU A 109 9.378 4.300 2.483 1.00 0.00 C ATOM 847 CD2 LEU A 109 11.659 4.374 1.523 1.00 0.00 C ATOM 848 H LEU A 109 11.499 3.380 -1.401 1.00 0.00 H ATOM 849 N ALA A 110 7.359 2.437 -1.307 1.00 0.00 N ATOM 850 CA ALA A 110 6.339 2.024 -2.271 1.00 0.00 C ATOM 851 C ALA A 110 4.916 2.339 -1.761 1.00 0.00 C ATOM 852 O ALA A 110 4.670 2.365 -0.552 1.00 0.00 O ATOM 853 CB ALA A 110 6.554 0.530 -2.559 1.00 0.00 C ATOM 854 H ALA A 110 7.143 2.328 -0.296 1.00 0.00 H ATOM 855 N THR A 111 3.985 2.606 -2.683 1.00 0.00 N ATOM 856 CA THR A 111 2.605 3.042 -2.381 1.00 0.00 C ATOM 857 C THR A 111 1.588 2.572 -3.429 1.00 0.00 C ATOM 858 O THR A 111 1.943 2.246 -4.572 1.00 0.00 O ATOM 859 CB THR A 111 2.550 4.571 -2.195 1.00 0.00 C ATOM 860 OG1 THR A 111 1.272 4.974 -1.742 1.00 0.00 O ATOM 861 CG2 THR A 111 2.902 5.387 -3.445 1.00 0.00 C ATOM 862 HG1 THR A 111 1.258 5.957 -1.629 1.00 0.00 H ATOM 863 H THR A 111 4.250 2.499 -3.683 1.00 0.00 H TER 864 THR A 111 HETATM 865 N UNN A 1 -0.837 12.637 -10.904 1.00 -0.36 N HETATM 866 C6 UNN A 1 -0.660 13.646 -11.672 1.00 0.13 C HETATM 867 CG3 UNN A 1 -1.169 13.615 -13.082 1.00 0.06 C HETATM 868 CD5 UNN A 1 -2.251 12.765 -13.363 1.00 -0.05 C HETATM 869 CE5 UNN A 1 -2.799 12.686 -14.642 1.00 -0.03 C HETATM 870 CZ3 UNN A 1 -2.272 13.457 -15.671 1.00 0.09 C HETATM 871 CE6 UNN A 1 -1.184 14.273 -15.417 1.00 0.01 C HETATM 872 CD6 UNN A 1 -0.617 14.357 -14.143 1.00 0.11 C HETATM 873 O6 UNN A 1 0.553 15.073 -13.959 1.00 -0.31 O HETATM 874 C9 UNN A 1 1.413 15.550 -15.025 1.00 0.08 C HETATM 875 CM2 UNN A 1 2.842 15.637 -14.462 1.00 -0.03 C HETATM 876 H14 UNN A 1 3.524 15.997 -15.247 1.00 0.03 H HETATM 877 H15 UNN A 1 3.164 14.641 -14.125 1.00 0.03 H HETATM 878 H16 UNN A 1 2.860 16.335 -13.612 1.00 0.03 H HETATM 879 CM3 UNN A 1 0.923 16.930 -15.512 1.00 -0.03 C HETATM 880 H17 UNN A 1 -0.099 16.837 -15.908 1.00 0.03 H HETATM 881 H18 UNN A 1 1.591 17.298 -16.304 1.00 0.03 H HETATM 882 H19 UNN A 1 0.927 17.639 -14.671 1.00 0.03 H HETATM 883 H29 UNN A 1 1.391 14.842 -15.867 1.00 0.07 H HETATM 884 H9 UNN A 1 -0.762 14.860 -16.225 1.00 0.05 H HETATM 885 O3 UNN A 1 -2.761 13.430 -16.961 1.00 -0.32 O HETATM 886 CM1 UNN A 1 -4.055 12.879 -17.302 1.00 0.06 C HETATM 887 H11 UNN A 1 -4.219 12.972 -18.386 1.00 0.06 H HETATM 888 H12 UNN A 1 -4.841 13.429 -16.764 1.00 0.06 H HETATM 889 H13 UNN A 1 -4.089 11.818 -17.015 1.00 0.06 H HETATM 890 H8 UNN A 1 -3.635 12.024 -14.834 1.00 0.05 H HETATM 891 H4 UNN A 1 -2.669 12.158 -12.568 1.00 0.06 H HETATM 892 N3 UNN A 1 0.276 14.593 -11.172 1.00 -0.16 N HETATM 893 C5 UNN A 1 0.389 15.941 -11.230 1.00 0.31 C HETATM 894 N2 UNN A 1 -0.674 16.720 -11.591 1.00 -0.23 N HETATM 895 C3 UNN A 1 -2.089 16.277 -11.653 1.00 0.06 C HETATM 896 C2 UNN A 1 -3.110 17.375 -11.296 1.00 0.05 C HETATM 897 N1 UNN A 1 -2.846 18.618 -12.020 1.00 -0.28 N HETATM 898 C1 UNN A 1 -1.611 19.042 -12.313 1.00 0.20 C HETATM 899 O1 UNN A 1 -1.483 20.091 -12.916 1.00 -0.39 O HETATM 900 C4 UNN A 1 -0.436 18.168 -11.884 1.00 0.12 C HETATM 901 H25 UNN A 1 -0.018 18.616 -10.971 1.00 0.08 H HETATM 902 H26 UNN A 1 0.311 18.215 -12.690 1.00 0.08 H HETATM 903 H20 UNN A 1 -3.624 19.176 -12.309 1.00 0.19 H HETATM 904 H21 UNN A 1 -4.119 17.020 -11.553 1.00 0.05 H HETATM 905 H22 UNN A 1 -3.056 17.574 -10.216 1.00 0.05 H HETATM 906 H23 UNN A 1 -2.298 15.931 -12.676 1.00 0.05 H HETATM 907 H24 UNN A 1 -2.220 15.442 -10.949 1.00 0.05 H HETATM 908 O5 UNN A 1 1.429 16.477 -10.888 1.00 -0.39 O HETATM 909 C8 UNN A 1 1.043 13.876 -10.147 1.00 0.12 C HETATM 910 CG1 UNN A 1 2.427 13.437 -10.639 1.00 -0.01 C HETATM 911 CD1 UNN A 1 2.619 12.869 -11.905 1.00 -0.06 C HETATM 912 CE1 UNN A 1 3.896 12.490 -12.322 1.00 -0.05 C HETATM 913 CZ1 UNN A 1 4.987 12.687 -11.482 1.00 0.03 C HETATM 914 CE2 UNN A 1 4.804 13.253 -10.227 1.00 -0.05 C HETATM 915 CD2 UNN A 1 3.532 13.630 -9.807 1.00 -0.06 C HETATM 916 H2 UNN A 1 3.398 14.076 -8.828 1.00 0.06 H HETATM 917 H6 UNN A 1 5.655 13.402 -9.572 1.00 0.06 H HETATM 918 CL UNN A 1 6.575 12.241 -11.992 1.00 -0.08 CL HETATM 919 H5 UNN A 1 4.037 12.043 -13.299 1.00 0.06 H HETATM 920 H1 UNN A 1 1.771 12.723 -12.565 1.00 0.06 H HETATM 921 C7 UNN A 1 0.085 12.724 -9.739 1.00 0.06 C HETATM 922 CG2 UNN A 1 0.765 11.409 -9.355 1.00 0.00 C HETATM 923 CD3 UNN A 1 1.052 10.437 -10.320 1.00 -0.05 C HETATM 924 CE4 UNN A 1 1.668 9.243 -9.952 1.00 0.00 C HETATM 925 CZ2 UNN A 1 1.979 8.986 -8.619 1.00 -0.06 C HETATM 926 CE3 UNN A 1 1.702 9.951 -7.653 1.00 -0.03 C HETATM 927 CD4 UNN A 1 1.111 11.158 -8.022 1.00 0.14 C HETATM 928 F UNN A 1 0.875 12.079 -7.069 1.00 -0.19 F HETATM 929 H7 UNN A 1 1.946 9.763 -6.614 1.00 0.06 H HETATM 930 H10 UNN A 1 2.433 8.043 -8.335 1.00 0.06 H HETATM 931 BR UNN A 1 2.098 7.962 -11.284 1.00 -0.06 BR HETATM 932 H3 UNN A 1 0.794 10.614 -11.358 1.00 0.06 H HETATM 933 H27 UNN A 1 -0.490 13.042 -8.857 1.00 0.05 H HETATM 934 H28 UNN A 1 1.202 14.534 -9.280 1.00 0.08 H CONECT 1 2 12 13 14 CONECT 12 1 CONECT 13 1 CONECT 14 1 CONECT 865 866 921 CONECT 866 865 867 892 CONECT 867 866 868 872 CONECT 868 867 869 891 CONECT 869 868 870 890 CONECT 870 869 871 885 CONECT 871 870 872 884 CONECT 872 867 871 873 CONECT 873 872 874 CONECT 874 873 875 879 883 CONECT 875 874 876 877 878 CONECT 876 875 CONECT 877 875 CONECT 878 875 CONECT 879 874 880 881 882 CONECT 880 879 CONECT 881 879 CONECT 882 879 CONECT 883 874 CONECT 884 871 CONECT 885 870 886 CONECT 886 885 887 888 889 CONECT 887 886 CONECT 888 886 CONECT 889 886 CONECT 890 869 CONECT 891 868 CONECT 892 866 893 909 CONECT 893 892 894 908 CONECT 894 893 895 900 CONECT 895 894 896 906 907 CONECT 896 895 897 904 905 CONECT 897 896 898 903 CONECT 898 897 899 900 CONECT 899 898 CONECT 900 894 898 901 902 CONECT 901 900 CONECT 902 900 CONECT 903 897 CONECT 904 896 CONECT 905 896 CONECT 906 895 CONECT 907 895 CONECT 908 893 CONECT 909 892 910 921 934 CONECT 910 909 911 915 CONECT 911 910 912 920 CONECT 912 911 913 919 CONECT 913 912 914 918 CONECT 914 913 915 917 CONECT 915 910 914 916 CONECT 916 915 CONECT 917 914 CONECT 918 913 CONECT 919 912 CONECT 920 911 CONECT 921 865 909 922 933 CONECT 922 921 923 927 CONECT 923 922 924 932 CONECT 924 923 925 931 CONECT 925 924 926 930 CONECT 926 925 927 929 CONECT 927 922 926 928 CONECT 928 927 CONECT 929 926 CONECT 930 925 CONECT 931 924 CONECT 932 923 CONECT 933 921 CONECT 934 909 MASTER 0 0 0 0 0 0 0 0 933 1 74 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
2n0w
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
MdmX
Ligand Name
48L
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=0.7uM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) J.Mol.Biol. Vol. 428: pp. 1290-1303
Ligand Properties
Formula
C
3
0
H
2
9
BrClFN
4
O
4
Molecular Weight
643.931
Exact Mass
642.104
No. of atoms
70
No. of bonds
74
Polar Surface Area
83.47
LOGP Value
5.36 (
Computed with XLOGP3
)
5.77 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 8
No. of Rings: 5
Canonical SMILES
COc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1cc(Br)ccc1F
InChI String
InChI=1S/C30H29BrClFN4O4/c1-17(2)41-25-15-21(40-3)9-10-22(25)29-35-27(23-14-19(31)6-11-24(23)33)28(18-4-7-20(32)8-5-18)37(29)30(39)36-13-12-34-26(38)16-36/h4-11,14-15,17,27-28H,12-13,16H2,1-3H3,(H,34,38)/t27-,28+/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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