Browse entries in the PDBbind-CN Database
HEADER 2N0U_COMPLEX COMPND 2N0U_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 67 ATOM 1 N GLN A 23 7.485 15.372 13.352 1.00 0.00 N ATOM 2 CA GLN A 23 8.476 14.588 12.609 1.00 0.00 C ATOM 3 C GLN A 23 7.813 13.477 11.768 1.00 0.00 C ATOM 4 O GLN A 23 6.854 12.838 12.209 1.00 0.00 O ATOM 5 CB GLN A 23 9.513 13.997 13.584 1.00 0.00 C ATOM 6 CG GLN A 23 10.352 15.076 14.291 1.00 0.00 C ATOM 7 CD GLN A 23 11.319 14.468 15.306 1.00 0.00 C ATOM 8 OE1 GLN A 23 12.491 14.235 15.032 1.00 0.00 O ATOM 9 NE2 GLN A 23 10.874 14.175 16.512 1.00 0.00 N ATOM 10 HE22 GLN A 23 9.883 14.366 16.761 1.00 0.00 H ATOM 11 HE21 GLN A 23 11.514 13.753 17.214 1.00 0.00 H ATOM 12 HN3 GLN A 23 6.959 14.745 13.994 1.00 0.00 H ATOM 13 HN2 GLN A 23 6.825 15.818 12.683 1.00 0.00 H ATOM 14 HN1 GLN A 23 7.970 16.108 13.904 1.00 0.00 H ATOM 15 N ILE A 24 8.334 13.226 10.559 1.00 0.00 N ATOM 16 CA ILE A 24 7.699 12.345 9.559 1.00 0.00 C ATOM 17 C ILE A 24 7.883 10.842 9.828 1.00 0.00 C ATOM 18 O ILE A 24 6.952 10.067 9.605 1.00 0.00 O ATOM 19 CB ILE A 24 8.166 12.780 8.144 1.00 0.00 C ATOM 20 CG1 ILE A 24 7.275 13.915 7.603 1.00 0.00 C ATOM 21 CG2 ILE A 24 8.177 11.607 7.159 1.00 0.00 C ATOM 22 CD1 ILE A 24 7.918 14.749 6.486 1.00 0.00 C ATOM 23 H ILE A 24 9.237 13.678 10.311 1.00 0.00 H ATOM 24 N ASN A 25 9.059 10.433 10.321 1.00 0.00 N ATOM 25 CA ASN A 25 9.429 9.026 10.582 1.00 0.00 C ATOM 26 C ASN A 25 9.471 8.150 9.298 1.00 0.00 C ATOM 27 O ASN A 25 8.832 7.100 9.189 1.00 0.00 O ATOM 28 CB ASN A 25 8.579 8.418 11.713 1.00 0.00 C ATOM 29 CG ASN A 25 8.992 8.870 13.102 1.00 0.00 C ATOM 30 OD1 ASN A 25 9.127 8.094 14.038 1.00 0.00 O ATOM 31 ND2 ASN A 25 9.213 10.153 13.257 1.00 0.00 N ATOM 32 HD22 ASN A 25 9.095 10.802 12.453 1.00 0.00 H ATOM 33 HD21 ASN A 25 9.507 10.522 14.184 1.00 0.00 H ATOM 34 H ASN A 25 9.768 11.163 10.537 1.00 0.00 H ATOM 35 N GLN A 26 10.211 8.628 8.299 1.00 0.00 N ATOM 36 CA GLN A 26 10.335 8.083 6.936 1.00 0.00 C ATOM 37 C GLN A 26 11.780 8.258 6.406 1.00 0.00 C ATOM 38 O GLN A 26 12.651 8.734 7.134 1.00 0.00 O ATOM 39 CB GLN A 26 9.238 8.666 6.044 1.00 0.00 C ATOM 40 CG GLN A 26 8.657 7.622 5.092 1.00 0.00 C ATOM 41 CD GLN A 26 7.887 6.511 5.821 1.00 0.00 C ATOM 42 OE1 GLN A 26 6.806 6.710 6.358 1.00 0.00 O ATOM 43 NE2 GLN A 26 8.408 5.300 5.866 1.00 0.00 N ATOM 44 HE22 GLN A 26 9.326 5.112 5.415 1.00 0.00 H ATOM 45 HE21 GLN A 26 7.901 4.533 6.352 1.00 0.00 H ATOM 46 H GLN A 26 10.765 9.484 8.505 1.00 0.00 H ATOM 47 N VAL A 27 12.067 7.839 5.168 1.00 0.00 N ATOM 48 CA VAL A 27 13.444 7.702 4.639 1.00 0.00 C ATOM 49 C VAL A 27 13.892 8.808 3.677 1.00 0.00 C ATOM 50 O VAL A 27 13.096 9.425 2.971 1.00 0.00 O ATOM 51 CB VAL A 27 13.606 6.295 4.004 1.00 0.00 C ATOM 52 CG1 VAL A 27 15.014 5.990 3.471 1.00 0.00 C ATOM 53 CG2 VAL A 27 13.283 5.185 5.020 1.00 0.00 C ATOM 54 H VAL A 27 11.276 7.595 4.539 1.00 0.00 H ATOM 55 N ARG A 28 15.207 9.067 3.685 1.00 0.00 N ATOM 56 CA ARG A 28 15.908 10.065 2.867 1.00 0.00 C ATOM 57 C ARG A 28 16.421 9.458 1.545 1.00 0.00 C ATOM 58 O ARG A 28 17.185 8.490 1.598 1.00 0.00 O ATOM 59 CB ARG A 28 17.034 10.666 3.734 1.00 0.00 C ATOM 60 CG ARG A 28 17.840 11.792 3.063 1.00 0.00 C ATOM 61 CD ARG A 28 18.653 12.548 4.124 1.00 0.00 C ATOM 62 NE ARG A 28 19.324 13.741 3.573 1.00 0.00 N ATOM 63 CZ ARG A 28 20.548 13.856 3.100 1.00 0.00 C ATOM 64 NH1 ARG A 28 21.351 12.843 2.934 1.00 0.00 N ATOM 65 NH2 ARG A 28 20.969 15.046 2.799 1.00 0.00 N ATOM 66 HE ARG A 28 18.753 14.610 3.556 1.00 0.00 H ATOM 67 HH12 ARG A 28 22.308 12.995 2.556 1.00 0.00 H ATOM 68 HH11 ARG A 28 21.035 11.883 3.180 1.00 0.00 H ATOM 69 HH22 ARG A 28 21.930 15.178 2.423 1.00 0.00 H ATOM 70 HH21 ARG A 28 20.346 15.868 2.934 1.00 0.00 H ATOM 71 H ARG A 28 15.790 8.504 4.337 1.00 0.00 H ATOM 72 N PRO A 29 16.044 10.001 0.369 1.00 0.00 N ATOM 73 CA PRO A 29 16.640 9.626 -0.918 1.00 0.00 C ATOM 74 C PRO A 29 18.084 10.157 -1.033 1.00 0.00 C ATOM 75 O PRO A 29 18.507 11.011 -0.249 1.00 0.00 O ATOM 76 CB PRO A 29 15.697 10.225 -1.964 1.00 0.00 C ATOM 77 CG PRO A 29 15.170 11.491 -1.289 1.00 0.00 C ATOM 78 CD PRO A 29 15.087 11.085 0.181 1.00 0.00 C ATOM 79 N LYS A 30 18.853 9.669 -2.014 1.00 0.00 N ATOM 80 CA LYS A 30 20.265 10.059 -2.213 1.00 0.00 C ATOM 81 C LYS A 30 20.387 11.524 -2.657 1.00 0.00 C ATOM 82 O LYS A 30 19.446 12.089 -3.209 1.00 0.00 O ATOM 83 CB LYS A 30 20.919 9.087 -3.216 1.00 0.00 C ATOM 84 CG LYS A 30 22.421 8.870 -2.983 1.00 0.00 C ATOM 85 CD LYS A 30 23.047 8.057 -4.126 1.00 0.00 C ATOM 86 CE LYS A 30 24.536 7.809 -3.840 1.00 0.00 C ATOM 87 NZ LYS A 30 25.182 7.003 -4.913 1.00 0.00 N ATOM 88 HZ1 LYS A 30 24.706 6.081 -4.986 1.00 0.00 H ATOM 89 HZ2 LYS A 30 25.104 7.508 -5.819 1.00 0.00 H ATOM 90 HZ3 LYS A 30 26.185 6.859 -4.680 1.00 0.00 H ATOM 91 H LYS A 30 18.435 8.979 -2.671 1.00 0.00 H ATOM 92 N LEU A 31 21.570 12.118 -2.487 1.00 0.00 N ATOM 93 CA LEU A 31 21.870 13.536 -2.770 1.00 0.00 C ATOM 94 C LEU A 31 21.326 14.065 -4.119 1.00 0.00 C ATOM 95 O LEU A 31 20.634 15.082 -4.084 1.00 0.00 O ATOM 96 CB LEU A 31 23.394 13.784 -2.643 1.00 0.00 C ATOM 97 CG LEU A 31 23.982 13.967 -1.226 1.00 0.00 C ATOM 98 CD1 LEU A 31 23.391 15.178 -0.502 1.00 0.00 C ATOM 99 CD2 LEU A 31 23.813 12.743 -0.324 1.00 0.00 C ATOM 100 H LEU A 31 22.348 11.531 -2.124 1.00 0.00 H ATOM 101 N PRO A 32 21.538 13.414 -5.287 1.00 0.00 N ATOM 102 CA PRO A 32 20.985 13.887 -6.568 1.00 0.00 C ATOM 103 C PRO A 32 19.472 13.923 -6.642 1.00 0.00 C ATOM 104 O PRO A 32 18.892 14.817 -7.252 1.00 0.00 O ATOM 105 CB PRO A 32 21.576 12.979 -7.652 1.00 0.00 C ATOM 106 CG PRO A 32 22.015 11.728 -6.894 1.00 0.00 C ATOM 107 CD PRO A 32 22.421 12.278 -5.530 1.00 0.00 C ATOM 108 N LEU A 33 18.831 12.972 -5.983 1.00 0.00 N ATOM 109 CA LEU A 33 17.387 12.835 -5.986 1.00 0.00 C ATOM 110 C LEU A 33 16.757 13.832 -5.007 1.00 0.00 C ATOM 111 O LEU A 33 15.840 14.567 -5.368 1.00 0.00 O ATOM 112 CB LEU A 33 17.162 11.354 -5.672 1.00 0.00 C ATOM 113 CG LEU A 33 15.806 10.768 -6.021 1.00 0.00 C ATOM 114 CD1 LEU A 33 14.625 11.521 -5.406 1.00 0.00 C ATOM 115 CD2 LEU A 33 15.535 10.650 -7.519 1.00 0.00 C ATOM 116 H LEU A 33 19.391 12.288 -5.435 1.00 0.00 H ATOM 117 N LEU A 34 17.340 13.961 -3.814 1.00 0.00 N ATOM 118 CA LEU A 34 17.007 15.006 -2.845 1.00 0.00 C ATOM 119 C LEU A 34 17.161 16.405 -3.473 1.00 0.00 C ATOM 120 O LEU A 34 16.302 17.255 -3.256 1.00 0.00 O ATOM 121 CB LEU A 34 17.898 14.767 -1.604 1.00 0.00 C ATOM 122 CG LEU A 34 17.616 15.578 -0.323 1.00 0.00 C ATOM 123 CD1 LEU A 34 18.171 16.999 -0.375 1.00 0.00 C ATOM 124 CD2 LEU A 34 16.127 15.621 0.027 1.00 0.00 C ATOM 125 H LEU A 34 18.078 13.275 -3.556 1.00 0.00 H ATOM 126 N LYS A 35 18.162 16.624 -4.343 1.00 0.00 N ATOM 127 CA LYS A 35 18.339 17.865 -5.110 1.00 0.00 C ATOM 128 C LYS A 35 17.119 18.253 -5.942 1.00 0.00 C ATOM 129 O LYS A 35 16.720 19.408 -5.883 1.00 0.00 O ATOM 130 CB LYS A 35 19.589 17.759 -6.011 1.00 0.00 C ATOM 131 CG LYS A 35 20.374 19.075 -6.036 1.00 0.00 C ATOM 132 CD LYS A 35 21.143 19.320 -4.725 1.00 0.00 C ATOM 133 CE LYS A 35 22.397 18.438 -4.611 1.00 0.00 C ATOM 134 NZ LYS A 35 23.260 18.863 -3.473 1.00 0.00 N ATOM 135 HZ1 LYS A 35 23.561 19.848 -3.617 1.00 0.00 H ATOM 136 HZ2 LYS A 35 22.723 18.789 -2.586 1.00 0.00 H ATOM 137 HZ3 LYS A 35 24.097 18.247 -3.425 1.00 0.00 H ATOM 138 H LYS A 35 18.858 15.864 -4.483 1.00 0.00 H ATOM 139 N ILE A 36 16.488 17.313 -6.651 1.00 0.00 N ATOM 140 CA ILE A 36 15.262 17.562 -7.441 1.00 0.00 C ATOM 141 C ILE A 36 14.134 18.053 -6.511 1.00 0.00 C ATOM 142 O ILE A 36 13.496 19.070 -6.761 1.00 0.00 O ATOM 143 CB ILE A 36 14.791 16.284 -8.154 1.00 0.00 C ATOM 144 CG1 ILE A 36 15.900 15.655 -9.002 1.00 0.00 C ATOM 145 CG2 ILE A 36 13.553 16.584 -9.008 1.00 0.00 C ATOM 146 CD1 ILE A 36 16.634 16.597 -9.951 1.00 0.00 C ATOM 147 H ILE A 36 16.881 16.350 -6.647 1.00 0.00 H ATOM 148 N LEU A 37 13.913 17.334 -5.404 1.00 0.00 N ATOM 149 CA LEU A 37 12.856 17.568 -4.416 1.00 0.00 C ATOM 150 C LEU A 37 13.047 18.913 -3.702 1.00 0.00 C ATOM 151 O LEU A 37 12.098 19.665 -3.506 1.00 0.00 O ATOM 152 CB LEU A 37 12.896 16.387 -3.421 1.00 0.00 C ATOM 153 CG LEU A 37 12.298 15.048 -3.891 1.00 0.00 C ATOM 154 CD1 LEU A 37 12.355 14.698 -5.378 1.00 0.00 C ATOM 155 CD2 LEU A 37 12.935 13.904 -3.105 1.00 0.00 C ATOM 156 H LEU A 37 14.552 16.533 -5.228 1.00 0.00 H ATOM 157 N HIS A 38 14.284 19.269 -3.364 1.00 0.00 N ATOM 158 CA HIS A 38 14.624 20.566 -2.770 1.00 0.00 C ATOM 159 C HIS A 38 14.533 21.703 -3.784 1.00 0.00 C ATOM 160 O HIS A 38 13.926 22.728 -3.478 1.00 0.00 O ATOM 161 CB HIS A 38 16.008 20.459 -2.118 1.00 0.00 C ATOM 162 CG HIS A 38 15.930 19.964 -0.691 1.00 0.00 C ATOM 163 ND1 HIS A 38 16.790 20.326 0.351 1.00 0.00 N ATOM 164 CD2 HIS A 38 14.933 19.181 -0.186 1.00 0.00 C ATOM 165 CE1 HIS A 38 16.293 19.741 1.456 1.00 0.00 C ATOM 166 NE2 HIS A 38 15.177 19.050 1.161 1.00 0.00 N ATOM 167 H HIS A 38 15.053 18.589 -3.531 1.00 0.00 H ATOM 168 N ALA A 39 14.986 21.481 -5.020 1.00 0.00 N ATOM 169 CA ALA A 39 14.787 22.388 -6.148 1.00 0.00 C ATOM 170 C ALA A 39 13.288 22.612 -6.443 1.00 0.00 C ATOM 171 O ALA A 39 12.913 23.662 -6.970 1.00 0.00 O ATOM 172 CB ALA A 39 15.553 21.814 -7.349 1.00 0.00 C ATOM 173 H ALA A 39 15.516 20.603 -5.192 1.00 0.00 H ATOM 174 N ALA A 40 12.426 21.667 -6.040 1.00 0.00 N ATOM 175 CA ALA A 40 10.978 21.826 -6.050 1.00 0.00 C ATOM 176 C ALA A 40 10.416 22.550 -4.807 1.00 0.00 C ATOM 177 O ALA A 40 9.345 23.147 -4.907 1.00 0.00 O ATOM 178 CB ALA A 40 10.332 20.441 -6.175 1.00 0.00 C ATOM 179 H ALA A 40 12.815 20.765 -5.699 1.00 0.00 H ATOM 180 N GLY A 41 11.099 22.504 -3.653 1.00 0.00 N ATOM 181 CA GLY A 41 10.619 23.039 -2.372 1.00 0.00 C ATOM 182 C GLY A 41 9.950 21.993 -1.464 1.00 0.00 C ATOM 183 O GLY A 41 8.838 22.222 -0.981 1.00 0.00 O ATOM 184 H GLY A 41 12.038 22.056 -3.667 1.00 0.00 H ATOM 185 N ALA A 42 10.597 20.840 -1.247 1.00 0.00 N ATOM 186 CA ALA A 42 10.111 19.782 -0.349 1.00 0.00 C ATOM 187 C ALA A 42 10.009 20.207 1.132 1.00 0.00 C ATOM 188 O ALA A 42 10.690 21.131 1.586 1.00 0.00 O ATOM 189 CB ALA A 42 10.981 18.533 -0.510 1.00 0.00 C ATOM 190 H ALA A 42 11.497 20.684 -1.744 1.00 0.00 H ATOM 191 N GLN A 43 9.179 19.489 1.900 1.00 0.00 N ATOM 192 CA GLN A 43 8.822 19.810 3.294 1.00 0.00 C ATOM 193 C GLN A 43 9.713 19.090 4.336 1.00 0.00 C ATOM 194 O GLN A 43 9.282 18.783 5.450 1.00 0.00 O ATOM 195 CB GLN A 43 7.306 19.577 3.476 1.00 0.00 C ATOM 196 CG GLN A 43 6.688 20.427 4.604 1.00 0.00 C ATOM 197 CD GLN A 43 5.179 20.226 4.774 1.00 0.00 C ATOM 198 OE1 GLN A 43 4.517 19.457 4.085 1.00 0.00 O ATOM 199 NE2 GLN A 43 4.563 20.918 5.712 1.00 0.00 N ATOM 200 HE22 GLN A 43 5.101 21.577 6.310 1.00 0.00 H ATOM 201 HE21 GLN A 43 3.539 20.805 5.854 1.00 0.00 H ATOM 202 H GLN A 43 8.753 18.638 1.480 1.00 0.00 H ATOM 203 N GLY A 44 10.960 18.786 3.963 1.00 0.00 N ATOM 204 CA GLY A 44 11.929 18.051 4.786 1.00 0.00 C ATOM 205 C GLY A 44 12.996 17.332 3.960 1.00 0.00 C ATOM 206 O GLY A 44 13.272 17.701 2.819 1.00 0.00 O ATOM 207 H GLY A 44 11.267 19.093 3.018 1.00 0.00 H ATOM 208 N GLU A 45 13.583 16.285 4.540 1.00 0.00 N ATOM 209 CA GLU A 45 14.539 15.368 3.888 1.00 0.00 C ATOM 210 C GLU A 45 14.167 13.879 4.061 1.00 0.00 C ATOM 211 O GLU A 45 14.939 13.003 3.694 1.00 0.00 O ATOM 212 CB GLU A 45 15.968 15.638 4.398 1.00 0.00 C ATOM 213 CG GLU A 45 16.482 17.041 4.052 1.00 0.00 C ATOM 214 CD GLU A 45 17.979 17.172 4.384 1.00 0.00 C ATOM 215 OE1 GLU A 45 18.811 16.546 3.681 1.00 0.00 O ATOM 216 OE2 GLU A 45 18.335 17.893 5.349 1.00 0.00 O ATOM 217 H GLU A 45 13.348 16.098 5.536 1.00 0.00 H ATOM 218 N MET A 46 12.999 13.576 4.630 1.00 0.00 N ATOM 219 CA MET A 46 12.517 12.229 4.983 1.00 0.00 C ATOM 220 C MET A 46 11.071 12.093 4.493 1.00 0.00 C ATOM 221 O MET A 46 10.213 12.838 4.956 1.00 0.00 O ATOM 222 CB MET A 46 12.567 12.080 6.513 1.00 0.00 C ATOM 223 CG MET A 46 13.998 11.872 7.020 1.00 0.00 C ATOM 224 SD MET A 46 14.157 11.732 8.825 1.00 0.00 S ATOM 225 CE MET A 46 13.861 13.453 9.323 1.00 0.00 C ATOM 226 H MET A 46 12.364 14.371 4.846 1.00 0.00 H ATOM 227 N PHE A 47 10.795 11.182 3.555 1.00 0.00 N ATOM 228 CA PHE A 47 9.456 10.990 2.958 1.00 0.00 C ATOM 229 C PHE A 47 9.275 9.575 2.360 1.00 0.00 C ATOM 230 O PHE A 47 10.237 8.836 2.156 1.00 0.00 O ATOM 231 CB PHE A 47 9.178 12.053 1.867 1.00 0.00 C ATOM 232 CG PHE A 47 10.244 13.109 1.637 1.00 0.00 C ATOM 233 CD1 PHE A 47 11.509 12.725 1.158 1.00 0.00 C ATOM 234 CD2 PHE A 47 9.989 14.460 1.934 1.00 0.00 C ATOM 235 CE1 PHE A 47 12.506 13.688 0.962 1.00 0.00 C ATOM 236 CE2 PHE A 47 10.974 15.432 1.689 1.00 0.00 C ATOM 237 CZ PHE A 47 12.230 15.048 1.189 1.00 0.00 C ATOM 238 H PHE A 47 11.569 10.571 3.225 1.00 0.00 H ATOM 239 N THR A 48 8.033 9.193 2.055 1.00 0.00 N ATOM 240 CA THR A 48 7.676 7.976 1.287 1.00 0.00 C ATOM 241 C THR A 48 7.787 8.190 -0.230 1.00 0.00 C ATOM 242 O THR A 48 7.860 9.322 -0.692 1.00 0.00 O ATOM 243 CB THR A 48 6.248 7.502 1.621 1.00 0.00 C ATOM 244 OG1 THR A 48 5.350 8.573 1.509 1.00 0.00 O ATOM 245 CG2 THR A 48 6.094 6.902 3.011 1.00 0.00 C ATOM 246 HG1 THR A 48 5.612 9.289 2.140 1.00 0.00 H ATOM 247 H THR A 48 7.253 9.798 2.382 1.00 0.00 H ATOM 248 N VAL A 49 7.720 7.112 -1.026 1.00 0.00 N ATOM 249 CA VAL A 49 7.696 7.094 -2.508 1.00 0.00 C ATOM 250 C VAL A 49 6.596 8.017 -3.043 1.00 0.00 C ATOM 251 O VAL A 49 6.830 8.835 -3.934 1.00 0.00 O ATOM 252 CB VAL A 49 7.516 5.647 -3.024 1.00 0.00 C ATOM 253 CG1 VAL A 49 7.303 5.566 -4.540 1.00 0.00 C ATOM 254 CG2 VAL A 49 8.763 4.811 -2.696 1.00 0.00 C ATOM 255 H VAL A 49 7.681 6.188 -0.551 1.00 0.00 H ATOM 256 N LYS A 50 5.408 7.938 -2.433 1.00 0.00 N ATOM 257 CA LYS A 50 4.227 8.706 -2.810 1.00 0.00 C ATOM 258 C LYS A 50 4.355 10.204 -2.490 1.00 0.00 C ATOM 259 O LYS A 50 3.826 11.038 -3.222 1.00 0.00 O ATOM 260 CB LYS A 50 3.027 7.996 -2.168 1.00 0.00 C ATOM 261 CG LYS A 50 2.881 8.230 -0.660 1.00 0.00 C ATOM 262 CD LYS A 50 1.746 7.411 -0.038 1.00 0.00 C ATOM 263 CE LYS A 50 1.686 7.698 1.469 1.00 0.00 C ATOM 264 NZ LYS A 50 0.617 6.908 2.139 1.00 0.00 N ATOM 265 HZ1 LYS A 50 -0.304 7.151 1.722 1.00 0.00 H ATOM 266 HZ2 LYS A 50 0.802 5.893 2.006 1.00 0.00 H ATOM 267 HZ3 LYS A 50 0.609 7.130 3.155 1.00 0.00 H ATOM 268 H LYS A 50 5.320 7.281 -1.632 1.00 0.00 H ATOM 269 N GLU A 51 5.111 10.551 -1.445 1.00 0.00 N ATOM 270 CA GLU A 51 5.491 11.933 -1.123 1.00 0.00 C ATOM 271 C GLU A 51 6.622 12.443 -2.030 1.00 0.00 C ATOM 272 O GLU A 51 6.484 13.514 -2.618 1.00 0.00 O ATOM 273 CB GLU A 51 5.902 12.032 0.352 1.00 0.00 C ATOM 274 CG GLU A 51 4.720 11.838 1.308 1.00 0.00 C ATOM 275 CD GLU A 51 5.209 11.717 2.764 1.00 0.00 C ATOM 276 OE1 GLU A 51 5.859 10.693 3.091 1.00 0.00 O ATOM 277 OE2 GLU A 51 4.936 12.632 3.579 1.00 0.00 O ATOM 278 H GLU A 51 5.453 9.794 -0.819 1.00 0.00 H ATOM 279 N VAL A 52 7.713 11.682 -2.215 1.00 0.00 N ATOM 280 CA VAL A 52 8.839 12.116 -3.057 1.00 0.00 C ATOM 281 C VAL A 52 8.423 12.398 -4.496 1.00 0.00 C ATOM 282 O VAL A 52 8.779 13.430 -5.064 1.00 0.00 O ATOM 283 CB VAL A 52 10.036 11.155 -3.063 1.00 0.00 C ATOM 284 CG1 VAL A 52 10.787 11.177 -1.733 1.00 0.00 C ATOM 285 CG2 VAL A 52 9.825 9.709 -3.451 1.00 0.00 C ATOM 286 H VAL A 52 7.764 10.754 -1.747 1.00 0.00 H ATOM 287 N MET A 53 7.630 11.498 -5.073 1.00 0.00 N ATOM 288 CA MET A 53 7.131 11.648 -6.442 1.00 0.00 C ATOM 289 C MET A 53 6.152 12.829 -6.605 1.00 0.00 C ATOM 290 O MET A 53 6.095 13.416 -7.684 1.00 0.00 O ATOM 291 CB MET A 53 6.612 10.303 -6.983 1.00 0.00 C ATOM 292 CG MET A 53 5.200 9.904 -6.531 1.00 0.00 C ATOM 293 SD MET A 53 3.818 10.744 -7.361 1.00 0.00 S ATOM 294 CE MET A 53 4.006 10.139 -9.062 1.00 0.00 C ATOM 295 H MET A 53 7.354 10.655 -4.530 1.00 0.00 H ATOM 296 N HIS A 54 5.466 13.276 -5.543 1.00 0.00 N ATOM 297 CA HIS A 54 4.605 14.470 -5.598 1.00 0.00 C ATOM 298 C HIS A 54 5.424 15.747 -5.831 1.00 0.00 C ATOM 299 O HIS A 54 5.023 16.616 -6.608 1.00 0.00 O ATOM 300 CB HIS A 54 3.775 14.583 -4.313 1.00 0.00 C ATOM 301 CG HIS A 54 2.811 15.745 -4.334 1.00 0.00 C ATOM 302 ND1 HIS A 54 1.574 15.766 -4.987 1.00 0.00 N ATOM 303 CD2 HIS A 54 3.021 16.959 -3.744 1.00 0.00 C ATOM 304 CE1 HIS A 54 1.067 16.994 -4.774 1.00 0.00 C ATOM 305 NE2 HIS A 54 1.914 17.729 -4.031 1.00 0.00 N ATOM 306 H HIS A 54 5.545 12.759 -4.644 1.00 0.00 H ATOM 307 N TYR A 55 6.621 15.824 -5.237 1.00 0.00 N ATOM 308 CA TYR A 55 7.565 16.911 -5.508 1.00 0.00 C ATOM 309 C TYR A 55 8.060 16.917 -6.960 1.00 0.00 C ATOM 310 O TYR A 55 8.370 17.989 -7.464 1.00 0.00 O ATOM 311 CB TYR A 55 8.745 16.891 -4.526 1.00 0.00 C ATOM 312 CG TYR A 55 8.342 16.955 -3.064 1.00 0.00 C ATOM 313 CD1 TYR A 55 7.576 18.033 -2.583 1.00 0.00 C ATOM 314 CD2 TYR A 55 8.717 15.923 -2.189 1.00 0.00 C ATOM 315 CE1 TYR A 55 7.143 18.053 -1.243 1.00 0.00 C ATOM 316 CE2 TYR A 55 8.296 15.939 -0.847 1.00 0.00 C ATOM 317 CZ TYR A 55 7.506 17.007 -0.369 1.00 0.00 C ATOM 318 OH TYR A 55 7.124 17.063 0.937 1.00 0.00 O ATOM 319 HH TYR A 55 6.580 17.876 1.086 1.00 0.00 H ATOM 320 H TYR A 55 6.891 15.084 -4.558 1.00 0.00 H ATOM 321 N LEU A 56 8.088 15.780 -7.670 1.00 0.00 N ATOM 322 CA LEU A 56 8.391 15.771 -9.111 1.00 0.00 C ATOM 323 C LEU A 56 7.276 16.456 -9.909 1.00 0.00 C ATOM 324 O LEU A 56 7.561 17.273 -10.780 1.00 0.00 O ATOM 325 CB LEU A 56 8.596 14.343 -9.642 1.00 0.00 C ATOM 326 CG LEU A 56 9.619 13.490 -8.888 1.00 0.00 C ATOM 327 CD1 LEU A 56 9.654 12.084 -9.476 1.00 0.00 C ATOM 328 CD2 LEU A 56 11.023 14.082 -8.950 1.00 0.00 C ATOM 329 H LEU A 56 7.890 14.879 -7.190 1.00 0.00 H ATOM 330 N GLY A 57 6.012 16.187 -9.575 1.00 0.00 N ATOM 331 CA GLY A 57 4.869 16.836 -10.218 1.00 0.00 C ATOM 332 C GLY A 57 4.889 18.356 -10.046 1.00 0.00 C ATOM 333 O GLY A 57 4.838 19.094 -11.034 1.00 0.00 O ATOM 334 H GLY A 57 5.832 15.487 -8.827 1.00 0.00 H ATOM 335 N GLN A 58 5.119 18.842 -8.816 1.00 0.00 N ATOM 336 CA GLN A 58 5.257 20.284 -8.576 1.00 0.00 C ATOM 337 C GLN A 58 6.524 20.851 -9.238 1.00 0.00 C ATOM 338 O GLN A 58 6.468 21.935 -9.812 1.00 0.00 O ATOM 339 CB GLN A 58 5.132 20.629 -7.077 1.00 0.00 C ATOM 340 CG GLN A 58 6.463 20.739 -6.309 1.00 0.00 C ATOM 341 CD GLN A 58 6.280 20.905 -4.795 1.00 0.00 C ATOM 342 OE1 GLN A 58 5.344 20.408 -4.183 1.00 0.00 O ATOM 343 NE2 GLN A 58 7.195 21.567 -4.120 1.00 0.00 N ATOM 344 HE22 GLN A 58 7.999 21.998 -4.619 1.00 0.00 H ATOM 345 HE21 GLN A 58 7.114 21.660 -3.087 1.00 0.00 H ATOM 346 H GLN A 58 5.201 18.183 -8.016 1.00 0.00 H ATOM 347 N TYR A 59 7.645 20.115 -9.231 1.00 0.00 N ATOM 348 CA TYR A 59 8.882 20.525 -9.895 1.00 0.00 C ATOM 349 C TYR A 59 8.631 20.783 -11.379 1.00 0.00 C ATOM 350 O TYR A 59 8.915 21.869 -11.862 1.00 0.00 O ATOM 351 CB TYR A 59 9.950 19.434 -9.743 1.00 0.00 C ATOM 352 CG TYR A 59 11.284 19.735 -10.387 1.00 0.00 C ATOM 353 CD1 TYR A 59 11.509 19.423 -11.742 1.00 0.00 C ATOM 354 CD2 TYR A 59 12.319 20.276 -9.607 1.00 0.00 C ATOM 355 CE1 TYR A 59 12.792 19.580 -12.300 1.00 0.00 C ATOM 356 CE2 TYR A 59 13.593 20.448 -10.165 1.00 0.00 C ATOM 357 CZ TYR A 59 13.843 20.073 -11.495 1.00 0.00 C ATOM 358 OH TYR A 59 15.095 20.251 -11.976 1.00 0.00 O ATOM 359 HH TYR A 59 15.132 19.948 -12.918 1.00 0.00 H ATOM 360 H TYR A 59 7.634 19.205 -8.727 1.00 0.00 H ATOM 361 N ILE A 60 8.035 19.825 -12.096 1.00 0.00 N ATOM 362 CA ILE A 60 7.742 19.951 -13.532 1.00 0.00 C ATOM 363 C ILE A 60 6.752 21.091 -13.770 1.00 0.00 C ATOM 364 O ILE A 60 6.942 21.866 -14.700 1.00 0.00 O ATOM 365 CB ILE A 60 7.192 18.623 -14.087 1.00 0.00 C ATOM 366 CG1 ILE A 60 8.204 17.468 -13.940 1.00 0.00 C ATOM 367 CG2 ILE A 60 6.782 18.753 -15.567 1.00 0.00 C ATOM 368 CD1 ILE A 60 7.467 16.138 -13.787 1.00 0.00 C ATOM 369 H ILE A 60 7.764 18.944 -11.613 1.00 0.00 H ATOM 370 N MET A 61 5.731 21.243 -12.926 1.00 0.00 N ATOM 371 CA MET A 61 4.750 22.326 -13.052 1.00 0.00 C ATOM 372 C MET A 61 5.389 23.722 -12.907 1.00 0.00 C ATOM 373 O MET A 61 5.013 24.656 -13.615 1.00 0.00 O ATOM 374 CB MET A 61 3.646 22.075 -12.014 1.00 0.00 C ATOM 375 CG MET A 61 2.386 22.923 -12.218 1.00 0.00 C ATOM 376 SD MET A 61 1.460 22.566 -13.740 1.00 0.00 S ATOM 377 CE MET A 61 1.861 24.041 -14.716 1.00 0.00 C ATOM 378 H MET A 61 5.626 20.565 -12.145 1.00 0.00 H ATOM 379 N VAL A 62 6.403 23.861 -12.047 1.00 0.00 N ATOM 380 CA VAL A 62 7.174 25.107 -11.852 1.00 0.00 C ATOM 381 C VAL A 62 8.200 25.338 -12.949 1.00 0.00 C ATOM 382 O VAL A 62 8.299 26.433 -13.500 1.00 0.00 O ATOM 383 CB VAL A 62 7.842 25.118 -10.488 1.00 0.00 C ATOM 384 CG1 VAL A 62 8.822 26.269 -10.227 1.00 0.00 C ATOM 385 CG2 VAL A 62 6.784 25.135 -9.397 1.00 0.00 C ATOM 386 H VAL A 62 6.668 23.034 -11.475 1.00 0.00 H ATOM 387 N LYS A 63 8.949 24.283 -13.269 1.00 0.00 N ATOM 388 CA LYS A 63 9.961 24.253 -14.341 1.00 0.00 C ATOM 389 C LYS A 63 9.362 24.205 -15.761 1.00 0.00 C ATOM 390 O LYS A 63 10.114 24.359 -16.721 1.00 0.00 O ATOM 391 CB LYS A 63 10.910 23.062 -14.118 1.00 0.00 C ATOM 392 CG LYS A 63 11.737 23.104 -12.826 1.00 0.00 C ATOM 393 CD LYS A 63 12.713 24.281 -12.730 1.00 0.00 C ATOM 394 CE LYS A 63 13.704 24.039 -11.580 1.00 0.00 C ATOM 395 NZ LYS A 63 14.899 23.259 -12.024 1.00 0.00 N ATOM 396 HZ1 LYS A 63 14.592 22.335 -12.389 1.00 0.00 H ATOM 397 HZ2 LYS A 63 15.394 23.782 -12.775 1.00 0.00 H ATOM 398 HZ3 LYS A 63 15.540 23.119 -11.217 1.00 0.00 H ATOM 399 H LYS A 63 8.808 23.412 -12.719 1.00 0.00 H ATOM 400 N GLN A 64 8.045 23.988 -15.890 1.00 0.00 N ATOM 401 CA GLN A 64 7.249 23.694 -17.094 1.00 0.00 C ATOM 402 C GLN A 64 7.997 22.813 -18.110 1.00 0.00 C ATOM 403 O GLN A 64 8.290 23.234 -19.231 1.00 0.00 O ATOM 404 CB GLN A 64 6.563 24.948 -17.665 1.00 0.00 C ATOM 405 CG GLN A 64 7.531 26.099 -17.947 1.00 0.00 C ATOM 406 CD GLN A 64 7.485 27.202 -16.891 1.00 0.00 C ATOM 407 OE1 GLN A 64 6.460 27.823 -16.631 1.00 0.00 O ATOM 408 NE2 GLN A 64 8.590 27.497 -16.241 1.00 0.00 N ATOM 409 HE22 GLN A 64 9.469 26.981 -16.448 1.00 0.00 H ATOM 410 HE21 GLN A 64 8.585 28.246 -15.520 1.00 0.00 H ATOM 411 H GLN A 64 7.502 24.034 -15.004 1.00 0.00 H ATOM 412 N LEU A 65 8.317 21.572 -17.702 1.00 0.00 N ATOM 413 CA LEU A 65 9.093 20.636 -18.526 1.00 0.00 C ATOM 414 C LEU A 65 8.212 19.802 -19.470 1.00 0.00 C ATOM 415 O LEU A 65 8.713 18.901 -20.128 1.00 0.00 O ATOM 416 CB LEU A 65 10.077 19.769 -17.697 1.00 0.00 C ATOM 417 CG LEU A 65 11.101 20.522 -16.828 1.00 0.00 C ATOM 418 CD1 LEU A 65 12.028 19.533 -16.126 1.00 0.00 C ATOM 419 CD2 LEU A 65 11.972 21.481 -17.641 1.00 0.00 C ATOM 420 H LEU A 65 8.001 21.261 -16.761 1.00 0.00 H ATOM 421 N TYR A 66 6.904 20.053 -19.538 1.00 0.00 N ATOM 422 CA TYR A 66 5.975 19.296 -20.383 1.00 0.00 C ATOM 423 C TYR A 66 5.864 19.834 -21.824 1.00 0.00 C ATOM 424 O TYR A 66 6.325 20.937 -22.132 1.00 0.00 O ATOM 425 CB TYR A 66 4.608 19.200 -19.700 1.00 0.00 C ATOM 426 CG TYR A 66 4.093 20.536 -19.214 1.00 0.00 C ATOM 427 CD1 TYR A 66 3.579 21.473 -20.125 1.00 0.00 C ATOM 428 CD2 TYR A 66 4.231 20.869 -17.858 1.00 0.00 C ATOM 429 CE1 TYR A 66 3.197 22.754 -19.686 1.00 0.00 C ATOM 430 CE2 TYR A 66 3.854 22.149 -17.407 1.00 0.00 C ATOM 431 CZ TYR A 66 3.336 23.096 -18.321 1.00 0.00 C ATOM 432 OH TYR A 66 2.993 24.339 -17.883 1.00 0.00 O ATOM 433 HH TYR A 66 2.651 24.873 -18.643 1.00 0.00 H ATOM 434 H TYR A 66 6.522 20.828 -18.960 1.00 0.00 H ATOM 435 N ASP A 67 5.223 19.069 -22.715 1.00 0.00 N ATOM 436 CA ASP A 67 4.919 19.510 -24.083 1.00 0.00 C ATOM 437 C ASP A 67 3.773 20.542 -24.118 1.00 0.00 C ATOM 438 O ASP A 67 2.782 20.443 -23.394 1.00 0.00 O ATOM 439 CB ASP A 67 4.596 18.305 -24.983 1.00 0.00 C ATOM 440 CG ASP A 67 4.743 18.579 -26.498 1.00 0.00 C ATOM 441 OD1 ASP A 67 4.753 19.760 -26.925 1.00 0.00 O ATOM 442 OD2 ASP A 67 4.823 17.597 -27.273 1.00 0.00 O ATOM 443 H ASP A 67 4.925 18.116 -22.425 1.00 0.00 H ATOM 444 N GLN A 68 3.882 21.497 -25.038 1.00 0.00 N ATOM 445 CA GLN A 68 2.870 22.487 -25.415 1.00 0.00 C ATOM 446 C GLN A 68 1.594 21.802 -25.943 1.00 0.00 C ATOM 447 O GLN A 68 0.477 22.247 -25.675 1.00 0.00 O ATOM 448 CB GLN A 68 3.427 23.383 -26.546 1.00 0.00 C ATOM 449 CG GLN A 68 4.924 23.756 -26.488 1.00 0.00 C ATOM 450 CD GLN A 68 5.678 23.406 -27.775 1.00 0.00 C ATOM 451 OE1 GLN A 68 6.169 24.272 -28.488 1.00 0.00 O ATOM 452 NE2 GLN A 68 5.815 22.143 -28.136 1.00 0.00 N ATOM 453 HE22 GLN A 68 5.408 21.387 -27.549 1.00 0.00 H ATOM 454 HE21 GLN A 68 6.330 21.904 -29.007 1.00 0.00 H ATOM 455 H GLN A 68 4.788 21.546 -25.547 1.00 0.00 H ATOM 456 N GLN A 69 1.772 20.695 -26.676 1.00 0.00 N ATOM 457 CA GLN A 69 0.677 19.895 -27.248 1.00 0.00 C ATOM 458 C GLN A 69 0.067 18.892 -26.248 1.00 0.00 C ATOM 459 O GLN A 69 -1.116 18.562 -26.353 1.00 0.00 O ATOM 460 CB GLN A 69 1.174 19.154 -28.505 1.00 0.00 C ATOM 461 CG GLN A 69 1.127 20.000 -29.789 1.00 0.00 C ATOM 462 CD GLN A 69 2.030 21.231 -29.763 1.00 0.00 C ATOM 463 OE1 GLN A 69 1.580 22.370 -29.712 1.00 0.00 O ATOM 464 NE2 GLN A 69 3.334 21.061 -29.797 1.00 0.00 N ATOM 465 HE22 GLN A 69 3.732 20.101 -29.840 1.00 0.00 H ATOM 466 HE21 GLN A 69 3.967 21.886 -29.781 1.00 0.00 H ATOM 467 H GLN A 69 2.747 20.380 -26.852 1.00 0.00 H ATOM 468 N GLU A 70 0.853 18.405 -25.282 1.00 0.00 N ATOM 469 CA GLU A 70 0.471 17.358 -24.322 1.00 0.00 C ATOM 470 C GLU A 70 1.055 17.650 -22.930 1.00 0.00 C ATOM 471 O GLU A 70 2.168 17.244 -22.601 1.00 0.00 O ATOM 472 CB GLU A 70 0.931 15.976 -24.831 1.00 0.00 C ATOM 473 CG GLU A 70 0.080 15.451 -25.994 1.00 0.00 C ATOM 474 CD GLU A 70 0.371 13.963 -26.264 1.00 0.00 C ATOM 475 OE1 GLU A 70 -0.236 13.096 -25.586 1.00 0.00 O ATOM 476 OE2 GLU A 70 1.193 13.648 -27.159 1.00 0.00 O ATOM 477 H GLU A 70 1.812 18.799 -25.203 1.00 0.00 H ATOM 478 N GLN A 71 0.291 18.347 -22.087 1.00 0.00 N ATOM 479 CA GLN A 71 0.719 18.781 -20.750 1.00 0.00 C ATOM 480 C GLN A 71 1.044 17.620 -19.790 1.00 0.00 C ATOM 481 O GLN A 71 1.851 17.770 -18.875 1.00 0.00 O ATOM 482 CB GLN A 71 -0.409 19.635 -20.163 1.00 0.00 C ATOM 483 CG GLN A 71 -0.369 21.106 -20.604 1.00 0.00 C ATOM 484 CD GLN A 71 -0.783 21.361 -22.054 1.00 0.00 C ATOM 485 OE1 GLN A 71 -1.926 21.682 -22.352 1.00 0.00 O ATOM 486 NE2 GLN A 71 0.107 21.244 -23.016 1.00 0.00 N ATOM 487 HE22 GLN A 71 1.085 20.972 -22.789 1.00 0.00 H ATOM 488 HE21 GLN A 71 -0.168 21.423 -24.003 1.00 0.00 H ATOM 489 H GLN A 71 -0.669 18.599 -22.396 1.00 0.00 H ATOM 490 N HIS A 72 0.435 16.452 -20.001 1.00 0.00 N ATOM 491 CA HIS A 72 0.699 15.200 -19.293 1.00 0.00 C ATOM 492 C HIS A 72 1.938 14.437 -19.817 1.00 0.00 C ATOM 493 O HIS A 72 2.337 13.443 -19.216 1.00 0.00 O ATOM 494 CB HIS A 72 -0.586 14.359 -19.401 1.00 0.00 C ATOM 495 CG HIS A 72 -1.054 14.227 -20.823 1.00 0.00 C ATOM 496 ND1 HIS A 72 -1.862 15.153 -21.484 1.00 0.00 N ATOM 497 CD2 HIS A 72 -0.574 13.326 -21.723 1.00 0.00 C ATOM 498 CE1 HIS A 72 -1.864 14.784 -22.772 1.00 0.00 C ATOM 499 NE2 HIS A 72 -1.105 13.685 -22.946 1.00 0.00 N ATOM 500 H HIS A 72 -0.297 16.430 -20.739 1.00 0.00 H ATOM 501 N MET A 73 2.558 14.872 -20.919 1.00 0.00 N ATOM 502 CA MET A 73 3.798 14.311 -21.469 1.00 0.00 C ATOM 503 C MET A 73 4.986 15.204 -21.087 1.00 0.00 C ATOM 504 O MET A 73 4.990 16.403 -21.372 1.00 0.00 O ATOM 505 CB MET A 73 3.660 14.152 -22.991 1.00 0.00 C ATOM 506 CG MET A 73 4.879 13.473 -23.620 1.00 0.00 C ATOM 507 SD MET A 73 5.183 11.780 -23.051 1.00 0.00 S ATOM 508 CE MET A 73 6.759 11.487 -23.891 1.00 0.00 C ATOM 509 H MET A 73 2.128 15.671 -21.427 1.00 0.00 H ATOM 510 N VAL A 74 5.998 14.630 -20.436 1.00 0.00 N ATOM 511 CA VAL A 74 7.107 15.368 -19.809 1.00 0.00 C ATOM 512 C VAL A 74 8.396 15.199 -20.631 1.00 0.00 C ATOM 513 O VAL A 74 8.722 14.094 -21.069 1.00 0.00 O ATOM 514 CB VAL A 74 7.324 14.900 -18.356 1.00 0.00 C ATOM 515 CG1 VAL A 74 8.305 15.839 -17.647 1.00 0.00 C ATOM 516 CG2 VAL A 74 6.015 14.898 -17.548 1.00 0.00 C ATOM 517 H VAL A 74 6.004 13.592 -20.366 1.00 0.00 H ATOM 518 N TYR A 75 9.148 16.287 -20.801 1.00 0.00 N ATOM 519 CA TYR A 75 10.406 16.403 -21.546 1.00 0.00 C ATOM 520 C TYR A 75 11.505 17.062 -20.680 1.00 0.00 C ATOM 521 O TYR A 75 11.745 18.270 -20.731 1.00 0.00 O ATOM 522 CB TYR A 75 10.146 17.162 -22.855 1.00 0.00 C ATOM 523 CG TYR A 75 9.481 16.277 -23.885 1.00 0.00 C ATOM 524 CD1 TYR A 75 10.248 15.272 -24.501 1.00 0.00 C ATOM 525 CD2 TYR A 75 8.107 16.396 -24.172 1.00 0.00 C ATOM 526 CE1 TYR A 75 9.647 14.373 -25.396 1.00 0.00 C ATOM 527 CE2 TYR A 75 7.507 15.508 -25.086 1.00 0.00 C ATOM 528 CZ TYR A 75 8.272 14.492 -25.699 1.00 0.00 C ATOM 529 OH TYR A 75 7.677 13.631 -26.572 1.00 0.00 O ATOM 530 HH TYR A 75 8.349 12.986 -26.908 1.00 0.00 H ATOM 531 H TYR A 75 8.801 17.158 -20.351 1.00 0.00 H ATOM 532 N CYS A 76 12.199 16.245 -19.883 1.00 0.00 N ATOM 533 CA CYS A 76 13.291 16.619 -18.977 1.00 0.00 C ATOM 534 C CYS A 76 14.687 16.686 -19.628 1.00 0.00 C ATOM 535 O CYS A 76 15.683 16.774 -18.910 1.00 0.00 O ATOM 536 CB CYS A 76 13.291 15.671 -17.766 1.00 0.00 C ATOM 537 SG CYS A 76 11.763 15.828 -16.799 1.00 0.00 S ATOM 538 H CYS A 76 11.938 15.239 -19.907 1.00 0.00 H ATOM 539 N GLY A 77 14.798 16.628 -20.960 1.00 0.00 N ATOM 540 CA GLY A 77 16.091 16.695 -21.655 1.00 0.00 C ATOM 541 C GLY A 77 16.890 17.957 -21.291 1.00 0.00 C ATOM 542 O GLY A 77 16.400 19.079 -21.443 1.00 0.00 O ATOM 543 H GLY A 77 13.932 16.531 -21.528 1.00 0.00 H ATOM 544 N GLY A 78 18.113 17.768 -20.783 1.00 0.00 N ATOM 545 CA GLY A 78 18.996 18.838 -20.293 1.00 0.00 C ATOM 546 C GLY A 78 18.755 19.293 -18.841 1.00 0.00 C ATOM 547 O GLY A 78 19.495 20.149 -18.350 1.00 0.00 O ATOM 548 H GLY A 78 18.466 16.791 -20.730 1.00 0.00 H ATOM 549 N ASP A 79 17.764 18.735 -18.134 1.00 0.00 N ATOM 550 CA ASP A 79 17.512 18.992 -16.705 1.00 0.00 C ATOM 551 C ASP A 79 18.224 17.974 -15.794 1.00 0.00 C ATOM 552 O ASP A 79 18.485 16.842 -16.212 1.00 0.00 O ATOM 553 CB ASP A 79 16.001 18.979 -16.432 1.00 0.00 C ATOM 554 CG ASP A 79 15.679 19.651 -15.100 1.00 0.00 C ATOM 555 OD1 ASP A 79 15.633 20.901 -15.032 1.00 0.00 O ATOM 556 OD2 ASP A 79 15.516 18.918 -14.103 1.00 0.00 O ATOM 557 H ASP A 79 17.129 18.075 -18.627 1.00 0.00 H ATOM 558 N LEU A 80 18.472 18.331 -14.525 1.00 0.00 N ATOM 559 CA LEU A 80 18.967 17.386 -13.514 1.00 0.00 C ATOM 560 C LEU A 80 18.010 16.197 -13.365 1.00 0.00 C ATOM 561 O LEU A 80 18.461 15.052 -13.387 1.00 0.00 O ATOM 562 CB LEU A 80 19.137 18.094 -12.158 1.00 0.00 C ATOM 563 CG LEU A 80 20.357 17.622 -11.337 1.00 0.00 C ATOM 564 CD1 LEU A 80 20.434 18.447 -10.050 1.00 0.00 C ATOM 565 CD2 LEU A 80 20.361 16.147 -10.927 1.00 0.00 C ATOM 566 H LEU A 80 18.307 19.319 -14.244 1.00 0.00 H ATOM 567 N LEU A 81 16.691 16.442 -13.277 1.00 0.00 N ATOM 568 CA LEU A 81 15.711 15.357 -13.224 1.00 0.00 C ATOM 569 C LEU A 81 15.849 14.387 -14.421 1.00 0.00 C ATOM 570 O LEU A 81 15.771 13.175 -14.236 1.00 0.00 O ATOM 571 CB LEU A 81 14.293 15.959 -13.112 1.00 0.00 C ATOM 572 CG LEU A 81 13.124 14.951 -13.154 1.00 0.00 C ATOM 573 CD1 LEU A 81 13.244 13.809 -12.139 1.00 0.00 C ATOM 574 CD2 LEU A 81 11.811 15.690 -12.883 1.00 0.00 C ATOM 575 H LEU A 81 16.359 17.427 -13.246 1.00 0.00 H ATOM 576 N GLY A 82 16.123 14.892 -15.630 1.00 0.00 N ATOM 577 CA GLY A 82 16.350 14.068 -16.829 1.00 0.00 C ATOM 578 C GLY A 82 17.660 13.274 -16.787 1.00 0.00 C ATOM 579 O GLY A 82 17.674 12.072 -17.060 1.00 0.00 O ATOM 580 H GLY A 82 16.179 15.926 -15.728 1.00 0.00 H ATOM 581 N GLU A 83 18.757 13.915 -16.371 1.00 0.00 N ATOM 582 CA GLU A 83 20.065 13.261 -16.204 1.00 0.00 C ATOM 583 C GLU A 83 20.004 12.129 -15.160 1.00 0.00 C ATOM 584 O GLU A 83 20.622 11.076 -15.332 1.00 0.00 O ATOM 585 CB GLU A 83 21.153 14.321 -15.915 1.00 0.00 C ATOM 586 CG GLU A 83 21.857 14.252 -14.553 1.00 0.00 C ATOM 587 CD GLU A 83 22.983 15.301 -14.468 1.00 0.00 C ATOM 588 OE1 GLU A 83 22.709 16.481 -14.138 1.00 0.00 O ATOM 589 OE2 GLU A 83 24.161 14.952 -14.731 1.00 0.00 O ATOM 590 H GLU A 83 18.682 14.929 -16.154 1.00 0.00 H ATOM 591 N LEU A 84 19.196 12.329 -14.115 1.00 0.00 N ATOM 592 CA LEU A 84 18.943 11.367 -13.044 1.00 0.00 C ATOM 593 C LEU A 84 18.005 10.220 -13.463 1.00 0.00 C ATOM 594 O LEU A 84 18.230 9.065 -13.097 1.00 0.00 O ATOM 595 CB LEU A 84 18.408 12.167 -11.852 1.00 0.00 C ATOM 596 CG LEU A 84 18.179 11.351 -10.576 1.00 0.00 C ATOM 597 CD1 LEU A 84 19.418 10.562 -10.138 1.00 0.00 C ATOM 598 CD2 LEU A 84 17.841 12.336 -9.467 1.00 0.00 C ATOM 599 H LEU A 84 18.707 13.245 -14.059 1.00 0.00 H ATOM 600 N LEU A 85 16.988 10.525 -14.272 1.00 0.00 N ATOM 601 CA LEU A 85 16.134 9.539 -14.949 1.00 0.00 C ATOM 602 C LEU A 85 16.946 8.679 -15.940 1.00 0.00 C ATOM 603 O LEU A 85 16.611 7.516 -16.167 1.00 0.00 O ATOM 604 CB LEU A 85 15.013 10.294 -15.696 1.00 0.00 C ATOM 605 CG LEU A 85 13.692 10.281 -14.922 1.00 0.00 C ATOM 606 CD1 LEU A 85 12.778 11.383 -15.441 1.00 0.00 C ATOM 607 CD2 LEU A 85 12.984 8.934 -15.098 1.00 0.00 C ATOM 608 H LEU A 85 16.786 11.532 -14.435 1.00 0.00 H ATOM 609 N GLY A 86 17.995 9.256 -16.544 1.00 0.00 N ATOM 610 CA GLY A 86 18.790 8.640 -17.618 1.00 0.00 C ATOM 611 C GLY A 86 18.105 8.700 -18.993 1.00 0.00 C ATOM 612 O GLY A 86 18.522 8.017 -19.932 1.00 0.00 O ATOM 613 H GLY A 86 18.267 10.210 -16.230 1.00 0.00 H ATOM 614 N ARG A 87 17.030 9.495 -19.094 1.00 0.00 N ATOM 615 CA ARG A 87 16.143 9.666 -20.255 1.00 0.00 C ATOM 616 C ARG A 87 15.495 11.046 -20.229 1.00 0.00 C ATOM 617 O ARG A 87 15.146 11.568 -19.172 1.00 0.00 O ATOM 618 CB ARG A 87 15.100 8.529 -20.310 1.00 0.00 C ATOM 619 CG ARG A 87 14.258 8.387 -19.034 1.00 0.00 C ATOM 620 CD ARG A 87 13.375 7.141 -19.041 1.00 0.00 C ATOM 621 NE ARG A 87 12.321 7.236 -20.065 1.00 0.00 N ATOM 622 CZ ARG A 87 11.886 6.314 -20.903 1.00 0.00 C ATOM 623 NH1 ARG A 87 12.333 5.091 -20.905 1.00 0.00 N ATOM 624 NH2 ARG A 87 10.971 6.639 -21.767 1.00 0.00 N ATOM 625 HE ARG A 87 11.853 8.162 -20.138 1.00 0.00 H ATOM 626 HH12 ARG A 87 11.957 4.401 -21.587 1.00 0.00 H ATOM 627 HH11 ARG A 87 13.066 4.804 -20.225 1.00 0.00 H ATOM 628 HH22 ARG A 87 10.613 5.929 -22.437 1.00 0.00 H ATOM 629 HH21 ARG A 87 10.597 7.609 -21.788 1.00 0.00 H ATOM 630 H ARG A 87 16.795 10.058 -18.251 1.00 0.00 H ATOM 631 N GLN A 88 15.303 11.610 -21.416 1.00 0.00 N ATOM 632 CA GLN A 88 14.689 12.927 -21.610 1.00 0.00 C ATOM 633 C GLN A 88 13.177 12.946 -21.417 1.00 0.00 C ATOM 634 O GLN A 88 12.615 14.029 -21.352 1.00 0.00 O ATOM 635 CB GLN A 88 15.048 13.447 -23.007 1.00 0.00 C ATOM 636 CG GLN A 88 14.492 12.625 -24.187 1.00 0.00 C ATOM 637 CD GLN A 88 15.041 13.117 -25.527 1.00 0.00 C ATOM 638 OE1 GLN A 88 15.965 12.550 -26.097 1.00 0.00 O ATOM 639 NE2 GLN A 88 14.515 14.192 -26.080 1.00 0.00 N ATOM 640 HE22 GLN A 88 13.730 14.687 -25.611 1.00 0.00 H ATOM 641 HE21 GLN A 88 14.885 14.545 -26.985 1.00 0.00 H ATOM 642 H GLN A 88 15.607 11.085 -22.260 1.00 0.00 H ATOM 643 N SER A 89 12.501 11.801 -21.380 1.00 0.00 N ATOM 644 CA SER A 89 11.022 11.801 -21.385 1.00 0.00 C ATOM 645 C SER A 89 10.311 10.593 -20.772 1.00 0.00 C ATOM 646 O SER A 89 10.815 9.470 -20.758 1.00 0.00 O ATOM 647 CB SER A 89 10.516 12.002 -22.821 1.00 0.00 C ATOM 648 OG SER A 89 10.947 10.942 -23.665 1.00 0.00 O ATOM 649 HG SER A 89 10.609 11.094 -24.583 1.00 0.00 H ATOM 650 H SER A 89 13.017 10.898 -21.347 1.00 0.00 H ATOM 651 N PHE A 90 9.102 10.855 -20.273 1.00 0.00 N ATOM 652 CA PHE A 90 8.126 9.923 -19.693 1.00 0.00 C ATOM 653 C PHE A 90 6.735 10.598 -19.708 1.00 0.00 C ATOM 654 O PHE A 90 6.621 11.799 -19.970 1.00 0.00 O ATOM 655 CB PHE A 90 8.543 9.551 -18.260 1.00 0.00 C ATOM 656 CG PHE A 90 8.592 10.722 -17.302 1.00 0.00 C ATOM 657 CD1 PHE A 90 9.751 11.514 -17.229 1.00 0.00 C ATOM 658 CD2 PHE A 90 7.473 11.039 -16.510 1.00 0.00 C ATOM 659 CE1 PHE A 90 9.800 12.607 -16.350 1.00 0.00 C ATOM 660 CE2 PHE A 90 7.522 12.132 -15.629 1.00 0.00 C ATOM 661 CZ PHE A 90 8.699 12.898 -15.521 1.00 0.00 C ATOM 662 H PHE A 90 8.811 11.853 -20.298 1.00 0.00 H ATOM 663 N SER A 91 5.672 9.852 -19.401 1.00 0.00 N ATOM 664 CA SER A 91 4.296 10.368 -19.344 1.00 0.00 C ATOM 665 C SER A 91 3.685 10.210 -17.951 1.00 0.00 C ATOM 666 O SER A 91 3.998 9.276 -17.213 1.00 0.00 O ATOM 667 CB SER A 91 3.435 9.644 -20.386 1.00 0.00 C ATOM 668 OG SER A 91 2.081 10.066 -20.305 1.00 0.00 O ATOM 669 HG SER A 91 1.546 9.586 -20.986 1.00 0.00 H ATOM 670 H SER A 91 5.826 8.845 -19.189 1.00 0.00 H ATOM 671 N VAL A 92 2.739 11.087 -17.622 1.00 0.00 N ATOM 672 CA VAL A 92 1.845 10.990 -16.454 1.00 0.00 C ATOM 673 C VAL A 92 1.086 9.648 -16.455 1.00 0.00 C ATOM 674 O VAL A 92 0.765 9.112 -15.392 1.00 0.00 O ATOM 675 CB VAL A 92 0.877 12.181 -16.531 1.00 0.00 C ATOM 676 CG1 VAL A 92 -0.476 12.043 -15.837 1.00 0.00 C ATOM 677 CG2 VAL A 92 1.547 13.471 -16.047 1.00 0.00 C ATOM 678 H VAL A 92 2.620 11.913 -18.243 1.00 0.00 H ATOM 679 N LYS A 93 0.840 9.078 -17.648 1.00 0.00 N ATOM 680 CA LYS A 93 0.204 7.763 -17.863 1.00 0.00 C ATOM 681 C LYS A 93 1.200 6.587 -17.932 1.00 0.00 C ATOM 682 O LYS A 93 0.782 5.439 -18.085 1.00 0.00 O ATOM 683 CB LYS A 93 -0.720 7.838 -19.096 1.00 0.00 C ATOM 684 CG LYS A 93 -1.946 8.737 -18.840 1.00 0.00 C ATOM 685 CD LYS A 93 -2.952 8.723 -20.006 1.00 0.00 C ATOM 686 CE LYS A 93 -2.528 9.574 -21.217 1.00 0.00 C ATOM 687 NZ LYS A 93 -2.849 11.021 -21.033 1.00 0.00 N ATOM 688 HZ1 LYS A 93 -3.875 11.133 -20.903 1.00 0.00 H ATOM 689 HZ2 LYS A 93 -2.350 11.382 -20.195 1.00 0.00 H ATOM 690 HZ3 LYS A 93 -2.545 11.552 -21.874 1.00 0.00 H ATOM 691 H LYS A 93 1.123 9.611 -18.495 1.00 0.00 H ATOM 692 N ASP A 94 2.504 6.852 -17.807 1.00 0.00 N ATOM 693 CA ASP A 94 3.585 5.853 -17.787 1.00 0.00 C ATOM 694 C ASP A 94 4.664 6.209 -16.730 1.00 0.00 C ATOM 695 O ASP A 94 5.762 6.656 -17.082 1.00 0.00 O ATOM 696 CB ASP A 94 4.167 5.701 -19.204 1.00 0.00 C ATOM 697 CG ASP A 94 5.245 4.602 -19.289 1.00 0.00 C ATOM 698 OD1 ASP A 94 5.191 3.619 -18.509 1.00 0.00 O ATOM 699 OD2 ASP A 94 6.132 4.699 -20.171 1.00 0.00 O ATOM 700 H ASP A 94 2.779 7.851 -17.716 1.00 0.00 H ATOM 701 N PRO A 95 4.364 6.041 -15.423 1.00 0.00 N ATOM 702 CA PRO A 95 5.243 6.448 -14.316 1.00 0.00 C ATOM 703 C PRO A 95 6.496 5.573 -14.128 1.00 0.00 C ATOM 704 O PRO A 95 7.430 5.976 -13.435 1.00 0.00 O ATOM 705 CB PRO A 95 4.352 6.373 -13.072 1.00 0.00 C ATOM 706 CG PRO A 95 3.329 5.293 -13.411 1.00 0.00 C ATOM 707 CD PRO A 95 3.103 5.523 -14.902 1.00 0.00 C ATOM 708 N SER A 96 6.516 4.376 -14.722 1.00 0.00 N ATOM 709 CA SER A 96 7.513 3.308 -14.541 1.00 0.00 C ATOM 710 C SER A 96 8.977 3.759 -14.356 1.00 0.00 C ATOM 711 O SER A 96 9.572 3.367 -13.345 1.00 0.00 O ATOM 712 CB SER A 96 7.401 2.311 -15.704 1.00 0.00 C ATOM 713 OG SER A 96 8.247 1.191 -15.490 1.00 0.00 O ATOM 714 HG SER A 96 8.159 0.563 -16.250 1.00 0.00 H ATOM 715 H SER A 96 5.741 4.177 -15.386 1.00 0.00 H ATOM 716 N PRO A 97 9.589 4.602 -15.223 1.00 0.00 N ATOM 717 CA PRO A 97 11.010 4.925 -15.070 1.00 0.00 C ATOM 718 C PRO A 97 11.326 5.763 -13.821 1.00 0.00 C ATOM 719 O PRO A 97 12.437 5.673 -13.304 1.00 0.00 O ATOM 720 CB PRO A 97 11.403 5.650 -16.354 1.00 0.00 C ATOM 721 CG PRO A 97 10.102 6.300 -16.817 1.00 0.00 C ATOM 722 CD PRO A 97 9.059 5.255 -16.422 1.00 0.00 C ATOM 723 N LEU A 98 10.364 6.527 -13.284 1.00 0.00 N ATOM 724 CA LEU A 98 10.518 7.267 -12.031 1.00 0.00 C ATOM 725 C LEU A 98 10.663 6.275 -10.866 1.00 0.00 C ATOM 726 O LEU A 98 11.617 6.285 -10.089 1.00 0.00 O ATOM 727 CB LEU A 98 9.251 8.127 -11.798 1.00 0.00 C ATOM 728 CG LEU A 98 8.782 9.026 -12.954 1.00 0.00 C ATOM 729 CD1 LEU A 98 7.360 9.522 -12.689 1.00 0.00 C ATOM 730 CD2 LEU A 98 9.697 10.233 -13.100 1.00 0.00 C ATOM 731 H LEU A 98 9.456 6.598 -13.787 1.00 0.00 H ATOM 732 N TYR A 99 9.726 5.335 -10.784 1.00 0.00 N ATOM 733 CA TYR A 99 9.725 4.342 -9.721 1.00 0.00 C ATOM 734 C TYR A 99 10.988 3.469 -9.789 1.00 0.00 C ATOM 735 O TYR A 99 11.552 3.132 -8.755 1.00 0.00 O ATOM 736 CB TYR A 99 8.423 3.534 -9.801 1.00 0.00 C ATOM 737 CG TYR A 99 7.209 4.274 -9.255 1.00 0.00 C ATOM 738 CD1 TYR A 99 6.585 5.310 -9.988 1.00 0.00 C ATOM 739 CD2 TYR A 99 6.713 3.923 -7.983 1.00 0.00 C ATOM 740 CE1 TYR A 99 5.475 5.988 -9.440 1.00 0.00 C ATOM 741 CE2 TYR A 99 5.595 4.586 -7.446 1.00 0.00 C ATOM 742 CZ TYR A 99 4.971 5.621 -8.171 1.00 0.00 C ATOM 743 OH TYR A 99 3.883 6.247 -7.642 1.00 0.00 O ATOM 744 HH TYR A 99 3.566 6.943 -8.270 1.00 0.00 H ATOM 745 H TYR A 99 8.972 5.309 -11.500 1.00 0.00 H ATOM 746 N ASP A 100 11.523 3.218 -10.985 1.00 0.00 N ATOM 747 CA ASP A 100 12.773 2.478 -11.203 1.00 0.00 C ATOM 748 C ASP A 100 14.020 3.273 -10.801 1.00 0.00 C ATOM 749 O ASP A 100 14.950 2.729 -10.209 1.00 0.00 O ATOM 750 CB ASP A 100 12.858 2.085 -12.669 1.00 0.00 C ATOM 751 CG ASP A 100 13.868 0.949 -12.891 1.00 0.00 C ATOM 752 OD1 ASP A 100 13.597 -0.186 -12.429 1.00 0.00 O ATOM 753 OD2 ASP A 100 14.921 1.184 -13.530 1.00 0.00 O ATOM 754 H ASP A 100 11.019 3.572 -11.823 1.00 0.00 H ATOM 755 N MET A 101 14.008 4.584 -11.050 1.00 0.00 N ATOM 756 CA MET A 101 15.030 5.502 -10.527 1.00 0.00 C ATOM 757 C MET A 101 14.987 5.563 -8.990 1.00 0.00 C ATOM 758 O MET A 101 16.020 5.797 -8.373 1.00 0.00 O ATOM 759 CB MET A 101 14.985 6.888 -11.211 1.00 0.00 C ATOM 760 CG MET A 101 14.313 7.971 -10.362 1.00 0.00 C ATOM 761 SD MET A 101 13.738 9.427 -11.258 1.00 0.00 S ATOM 762 CE MET A 101 12.385 9.892 -10.146 1.00 0.00 C ATOM 763 H MET A 101 13.244 4.972 -11.639 1.00 0.00 H ATOM 764 N LEU A 102 13.824 5.353 -8.353 1.00 0.00 N ATOM 765 CA LEU A 102 13.693 5.286 -6.898 1.00 0.00 C ATOM 766 C LEU A 102 14.106 3.914 -6.370 1.00 0.00 C ATOM 767 O LEU A 102 14.789 3.885 -5.356 1.00 0.00 O ATOM 768 CB LEU A 102 12.266 5.659 -6.448 1.00 0.00 C ATOM 769 CG LEU A 102 11.862 7.114 -6.736 1.00 0.00 C ATOM 770 CD1 LEU A 102 10.417 7.352 -6.304 1.00 0.00 C ATOM 771 CD2 LEU A 102 12.751 8.146 -6.043 1.00 0.00 C ATOM 772 H LEU A 102 12.966 5.231 -8.928 1.00 0.00 H ATOM 773 N ARG A 103 13.814 2.803 -7.065 1.00 0.00 N ATOM 774 CA ARG A 103 14.072 1.420 -6.599 1.00 0.00 C ATOM 775 C ARG A 103 15.458 1.206 -5.962 1.00 0.00 C ATOM 776 O ARG A 103 15.590 0.496 -4.965 1.00 0.00 O ATOM 777 CB ARG A 103 13.925 0.426 -7.774 1.00 0.00 C ATOM 778 CG ARG A 103 12.493 -0.037 -8.081 1.00 0.00 C ATOM 779 CD ARG A 103 12.503 -1.140 -9.147 1.00 0.00 C ATOM 780 NE ARG A 103 11.131 -1.577 -9.473 1.00 0.00 N ATOM 781 CZ ARG A 103 10.582 -1.729 -10.668 1.00 0.00 C ATOM 782 NH1 ARG A 103 11.196 -1.449 -11.783 1.00 0.00 N ATOM 783 NH2 ARG A 103 9.363 -2.180 -10.766 1.00 0.00 N ATOM 784 HE ARG A 103 10.518 -1.793 -8.661 1.00 0.00 H ATOM 785 HH12 ARG A 103 10.712 -1.589 -12.693 1.00 0.00 H ATOM 786 HH11 ARG A 103 12.170 -1.085 -11.763 1.00 0.00 H ATOM 787 HH22 ARG A 103 8.927 -2.301 -11.702 1.00 0.00 H ATOM 788 HH21 ARG A 103 8.826 -2.419 -9.908 1.00 0.00 H ATOM 789 H ARG A 103 13.374 2.922 -8.000 1.00 0.00 H ATOM 790 N LYS A 104 16.478 1.829 -6.563 1.00 0.00 N ATOM 791 CA LYS A 104 17.905 1.792 -6.204 1.00 0.00 C ATOM 792 C LYS A 104 18.460 3.058 -5.519 1.00 0.00 C ATOM 793 O LYS A 104 19.596 3.050 -5.051 1.00 0.00 O ATOM 794 CB LYS A 104 18.721 1.343 -7.438 1.00 0.00 C ATOM 795 CG LYS A 104 18.253 1.791 -8.839 1.00 0.00 C ATOM 796 CD LYS A 104 18.006 3.298 -9.015 1.00 0.00 C ATOM 797 CE LYS A 104 19.201 4.216 -8.705 1.00 0.00 C ATOM 798 NZ LYS A 104 20.338 4.016 -9.654 1.00 0.00 N ATOM 799 HZ1 LYS A 104 20.667 3.031 -9.596 1.00 0.00 H ATOM 800 HZ2 LYS A 104 20.019 4.220 -10.623 1.00 0.00 H ATOM 801 HZ3 LYS A 104 21.116 4.658 -9.401 1.00 0.00 H ATOM 802 H LYS A 104 16.232 2.413 -7.388 1.00 0.00 H ATOM 803 N ASN A 105 17.688 4.149 -5.475 1.00 0.00 N ATOM 804 CA ASN A 105 18.064 5.430 -4.844 1.00 0.00 C ATOM 805 C ASN A 105 17.444 5.586 -3.444 1.00 0.00 C ATOM 806 O ASN A 105 18.053 6.145 -2.532 1.00 0.00 O ATOM 807 CB ASN A 105 17.587 6.562 -5.760 1.00 0.00 C ATOM 808 CG ASN A 105 18.396 7.787 -5.456 1.00 0.00 C ATOM 809 OD1 ASN A 105 18.054 8.596 -4.613 1.00 0.00 O ATOM 810 ND2 ASN A 105 19.563 7.869 -6.046 1.00 0.00 N ATOM 811 HD22 ASN A 105 19.834 7.166 -6.763 1.00 0.00 H ATOM 812 HD21 ASN A 105 20.219 8.637 -5.797 1.00 0.00 H ATOM 813 H ASN A 105 16.750 4.091 -5.920 1.00 0.00 H ATOM 814 N LEU A 106 16.209 5.098 -3.312 1.00 0.00 N ATOM 815 CA LEU A 106 15.323 5.262 -2.162 1.00 0.00 C ATOM 816 C LEU A 106 14.786 3.909 -1.658 1.00 0.00 C ATOM 817 O LEU A 106 14.175 3.140 -2.400 1.00 0.00 O ATOM 818 CB LEU A 106 14.212 6.231 -2.611 1.00 0.00 C ATOM 819 CG LEU A 106 13.002 6.349 -1.678 1.00 0.00 C ATOM 820 CD1 LEU A 106 13.379 6.860 -0.284 1.00 0.00 C ATOM 821 CD2 LEU A 106 11.993 7.337 -2.246 1.00 0.00 C ATOM 822 H LEU A 106 15.839 4.544 -4.110 1.00 0.00 H ATOM 823 N VAL A 107 14.972 3.660 -0.359 1.00 0.00 N ATOM 824 CA VAL A 107 14.411 2.507 0.373 1.00 0.00 C ATOM 825 C VAL A 107 13.050 2.881 0.982 1.00 0.00 C ATOM 826 O VAL A 107 12.868 4.004 1.451 1.00 0.00 O ATOM 827 CB VAL A 107 15.406 1.987 1.436 1.00 0.00 C ATOM 828 CG1 VAL A 107 14.873 0.768 2.202 1.00 0.00 C ATOM 829 CG2 VAL A 107 16.736 1.572 0.789 1.00 0.00 C ATOM 830 H VAL A 107 15.558 4.330 0.179 1.00 0.00 H ATOM 831 N THR A 108 12.089 1.951 0.983 1.00 0.00 N ATOM 832 CA THR A 108 10.710 2.162 1.464 1.00 0.00 C ATOM 833 C THR A 108 10.273 1.100 2.485 1.00 0.00 C ATOM 834 O THR A 108 10.908 0.054 2.641 1.00 0.00 O ATOM 835 CB THR A 108 9.742 2.272 0.269 1.00 0.00 C ATOM 836 OG1 THR A 108 8.406 2.416 0.700 1.00 0.00 O ATOM 837 CG2 THR A 108 9.789 1.076 -0.682 1.00 0.00 C ATOM 838 HG1 THR A 108 7.812 2.484 -0.089 1.00 0.00 H ATOM 839 H THR A 108 12.332 1.008 0.617 1.00 0.00 H ATOM 840 N LEU A 109 9.167 1.379 3.182 1.00 0.00 N ATOM 841 CA LEU A 109 8.475 0.453 4.088 1.00 0.00 C ATOM 842 C LEU A 109 7.879 -0.752 3.333 1.00 0.00 C ATOM 843 O LEU A 109 7.755 -1.839 3.902 1.00 0.00 O ATOM 844 CB LEU A 109 7.396 1.268 4.831 1.00 0.00 C ATOM 845 CG LEU A 109 6.632 0.504 5.936 1.00 0.00 C ATOM 846 CD1 LEU A 109 6.281 1.450 7.087 1.00 0.00 C ATOM 847 CD2 LEU A 109 5.310 -0.085 5.431 1.00 0.00 C ATOM 848 H LEU A 109 8.763 2.331 3.074 1.00 0.00 H ATOM 849 N ALA A 110 7.527 -0.566 2.055 1.00 0.00 N ATOM 850 CA ALA A 110 6.905 -1.588 1.214 1.00 0.00 C ATOM 851 C ALA A 110 7.788 -2.845 1.050 1.00 0.00 C ATOM 852 O ALA A 110 9.004 -2.751 0.852 1.00 0.00 O ATOM 853 CB ALA A 110 6.563 -0.960 -0.142 1.00 0.00 C ATOM 854 H ALA A 110 7.708 0.367 1.632 1.00 0.00 H ATOM 855 N THR A 111 7.167 -4.028 1.122 1.00 0.00 N ATOM 856 CA THR A 111 7.844 -5.338 1.127 1.00 0.00 C ATOM 857 C THR A 111 7.042 -6.444 0.431 1.00 0.00 C ATOM 858 O THR A 111 5.819 -6.338 0.243 1.00 0.00 O ATOM 859 CB THR A 111 8.180 -5.732 2.574 1.00 0.00 C ATOM 860 OG1 THR A 111 9.025 -6.867 2.593 1.00 0.00 O ATOM 861 CG2 THR A 111 6.965 -6.048 3.453 1.00 0.00 C ATOM 862 HG1 THR A 111 9.232 -7.107 3.531 1.00 0.00 H ATOM 863 H THR A 111 6.129 -4.023 1.179 1.00 0.00 H TER 864 THR A 111 HETATM 865 N UNN A 1 -0.512 13.843 -12.430 1.00 -0.35 N HETATM 866 C6 UNN A 1 -0.231 15.062 -12.690 1.00 0.15 C HETATM 867 CG3 UNN A 1 -0.627 15.662 -14.005 1.00 0.08 C HETATM 868 CD5 UNN A 1 -1.727 15.091 -14.662 1.00 -0.04 C HETATM 869 CE5 UNN A 1 -2.227 15.632 -15.841 1.00 -0.03 C HETATM 870 CZ3 UNN A 1 -1.625 16.750 -16.402 1.00 0.09 C HETATM 871 CE6 UNN A 1 -0.494 17.296 -15.801 1.00 0.01 C HETATM 872 CD6 UNN A 1 0.018 16.752 -14.617 1.00 0.13 C HETATM 873 O6 UNN A 1 1.196 17.243 -14.085 1.00 -0.31 O HETATM 874 C9 UNN A 1 2.228 17.945 -14.819 1.00 0.08 C HETATM 875 CM2 UNN A 1 2.918 16.983 -15.807 1.00 -0.03 C HETATM 876 H12 UNN A 1 3.700 17.524 -16.360 1.00 0.03 H HETATM 877 H13 UNN A 1 2.174 16.589 -16.515 1.00 0.03 H HETATM 878 H14 UNN A 1 3.372 16.150 -15.251 1.00 0.03 H HETATM 879 CM3 UNN A 1 3.230 18.466 -13.780 1.00 -0.03 C HETATM 880 H15 UNN A 1 2.717 19.149 -13.087 1.00 0.03 H HETATM 881 H16 UNN A 1 4.042 19.004 -14.291 1.00 0.03 H HETATM 882 H17 UNN A 1 3.649 17.619 -13.217 1.00 0.03 H HETATM 883 H27 UNN A 1 1.791 18.787 -15.376 1.00 0.07 H HETATM 884 H10 UNN A 1 -0.005 18.151 -16.254 1.00 0.07 H HETATM 885 CM1 UNN A 1 -2.185 17.330 -17.597 1.00 0.10 C HETATM 886 NM1 UNN A 1 -2.651 17.777 -18.540 1.00 -0.33 N HETATM 887 H9 UNN A 1 -3.087 15.181 -16.322 1.00 0.06 H HETATM 888 H5 UNN A 1 -2.197 14.209 -14.242 1.00 0.07 H HETATM 889 N3 UNN A 1 0.629 15.678 -11.741 1.00 -0.16 N HETATM 890 C5 UNN A 1 0.764 16.948 -11.290 1.00 0.31 C HETATM 891 N2 UNN A 1 -0.233 17.858 -11.485 1.00 -0.23 N HETATM 892 C3 UNN A 1 -1.663 17.538 -11.699 1.00 0.06 C HETATM 893 C2 UNN A 1 -2.596 18.338 -10.771 1.00 0.05 C HETATM 894 N1 UNN A 1 -2.284 19.770 -10.761 1.00 -0.28 N HETATM 895 C1 UNN A 1 -1.082 20.280 -11.064 1.00 0.20 C HETATM 896 O1 UNN A 1 -0.953 21.489 -11.031 1.00 -0.39 O HETATM 897 C4 UNN A 1 0.059 19.324 -11.409 1.00 0.12 C HETATM 898 H23 UNN A 1 0.838 19.460 -10.645 1.00 0.08 H HETATM 899 H24 UNN A 1 0.451 19.628 -12.391 1.00 0.08 H HETATM 900 H18 UNN A 1 -3.014 20.407 -10.512 1.00 0.19 H HETATM 901 H19 UNN A 1 -3.633 18.205 -11.114 1.00 0.05 H HETATM 902 H20 UNN A 1 -2.495 17.948 -9.748 1.00 0.05 H HETATM 903 H21 UNN A 1 -1.923 17.768 -12.743 1.00 0.05 H HETATM 904 H22 UNN A 1 -1.815 16.465 -11.511 1.00 0.05 H HETATM 905 O5 UNN A 1 1.759 17.275 -10.672 1.00 -0.39 O HETATM 906 C8 UNN A 1 1.215 14.576 -10.958 1.00 0.13 C HETATM 907 CG1 UNN A 1 2.679 14.282 -11.299 1.00 -0.01 C HETATM 908 CD1 UNN A 1 3.229 14.610 -12.545 1.00 -0.06 C HETATM 909 CE1 UNN A 1 4.531 14.228 -12.866 1.00 -0.05 C HETATM 910 CZ1 UNN A 1 5.297 13.533 -11.936 1.00 0.03 C HETATM 911 CE2 UNN A 1 4.774 13.235 -10.685 1.00 -0.05 C HETATM 912 CD2 UNN A 1 3.474 13.615 -10.361 1.00 -0.06 C HETATM 913 H2 UNN A 1 3.076 13.393 -9.377 1.00 0.06 H HETATM 914 H7 UNN A 1 5.379 12.705 -9.958 1.00 0.06 H HETATM 915 CL2 UNN A 1 6.899 13.022 -12.324 1.00 -0.08 CL HETATM 916 H6 UNN A 1 4.945 14.472 -13.838 1.00 0.06 H HETATM 917 H1 UNN A 1 2.638 15.165 -13.265 1.00 0.06 H HETATM 918 C7 UNN A 1 0.215 13.401 -11.219 1.00 0.06 C HETATM 919 CG2 UNN A 1 0.763 11.973 -11.337 1.00 -0.03 C HETATM 920 CD3 UNN A 1 0.267 10.977 -10.490 1.00 -0.06 C HETATM 921 CE3 UNN A 1 0.736 9.666 -10.578 1.00 -0.07 C HETATM 922 CZ2 UNN A 1 1.732 9.341 -11.497 1.00 -0.05 C HETATM 923 CE4 UNN A 1 2.236 10.327 -12.341 1.00 0.03 C HETATM 924 CD4 UNN A 1 1.719 11.617 -12.294 1.00 -0.05 C HETATM 925 H4 UNN A 1 2.061 12.357 -13.009 1.00 0.06 H HETATM 926 CL1 UNN A 1 3.552 9.980 -13.409 1.00 -0.07 CL HETATM 927 H11 UNN A 1 2.112 8.327 -11.554 1.00 0.06 H HETATM 928 H8 UNN A 1 0.325 8.899 -9.931 1.00 0.06 H HETATM 929 H3 UNN A 1 -0.491 11.226 -9.756 1.00 0.06 H HETATM 930 H25 UNN A 1 -0.490 13.377 -10.375 1.00 0.06 H HETATM 931 H26 UNN A 1 1.186 14.837 -9.890 1.00 0.08 H CONECT 1 2 12 13 14 CONECT 12 1 CONECT 13 1 CONECT 14 1 CONECT 865 866 918 CONECT 866 865 867 889 CONECT 867 866 868 872 CONECT 868 867 869 888 CONECT 869 868 870 887 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 CONECT 887 869 CONECT 888 868 CONECT 889 866 890 906 CONECT 890 889 891 905 CONECT 891 890 892 897 CONECT 892 891 893 903 904 CONECT 893 892 894 901 902 CONECT 894 893 895 900 CONECT 895 894 896 897 CONECT 896 895 CONECT 897 891 895 898 899 CONECT 898 897 CONECT 899 897 CONECT 900 894 CONECT 901 893 CONECT 902 893 CONECT 903 892 CONECT 904 892 CONECT 905 890 CONECT 906 889 907 918 931 CONECT 907 906 908 912 CONECT 908 907 909 917 CONECT 909 908 910 916 CONECT 910 909 911 915 CONECT 911 910 912 914 CONECT 912 907 911 913 CONECT 913 912 CONECT 914 911 CONECT 915 910 CONECT 916 909 CONECT 917 908 CONECT 918 865 906 919 930 CONECT 919 918 920 924 CONECT 920 919 921 929 CONECT 921 920 922 928 CONECT 922 921 923 927 CONECT 923 922 924 926 CONECT 924 919 923 925 CONECT 925 924 CONECT 926 923 CONECT 927 922 CONECT 928 921 CONECT 929 920 CONECT 930 918 CONECT 931 906 MASTER 0 0 0 0 0 0 0 0 930 1 71 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
2n0u
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
MdmX
Ligand Name
48M
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=0.6uM
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
7
Cl
2
N
5
O
3
Molecular Weight
576.473
Exact Mass
575.149
No. of atoms
67
No. of bonds
71
Polar Surface Area
98.03
LOGP Value
4.95 (
Computed with XLOGP3
)
5.39 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 7
No. of Nitrogen and Oxygen Atoms: 8
No. of Rings: 5
Canonical SMILES
N#Cc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1cccc(c1)Cl
InChI String
InChI=1S/C30H27Cl2N5O3/c1-18(2)40-25-14-19(16-33)6-11-24(25)29-35-27(21-4-3-5-23(32)15-21)28(20-7-9-22(31)10-8-20)37(29)30(39)36-13-12-34-26(38)17-36/h3-11,14-15,18,27-28H,12-13,17H2,1-2H3,(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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