Browse entries in the PDBbind-CN Database
HEADER 2N14_COMPLEX COMPND 2N14_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 18.299 3.515 8.318 1.00 0.00 N ATOM 2 CA GLN A 23 17.380 4.530 7.795 1.00 0.00 C ATOM 3 C GLN A 23 15.954 3.986 7.548 1.00 0.00 C ATOM 4 O GLN A 23 15.703 2.780 7.644 1.00 0.00 O ATOM 5 CB GLN A 23 17.994 5.189 6.540 1.00 0.00 C ATOM 6 CG GLN A 23 18.118 4.253 5.321 1.00 0.00 C ATOM 7 CD GLN A 23 18.747 4.922 4.096 1.00 0.00 C ATOM 8 OE1 GLN A 23 19.150 6.081 4.096 1.00 0.00 O ATOM 9 NE2 GLN A 23 18.872 4.212 2.994 1.00 0.00 N ATOM 10 HE22 GLN A 23 18.538 3.227 2.969 1.00 0.00 H ATOM 11 HE21 GLN A 23 19.305 4.636 2.149 1.00 0.00 H ATOM 12 HN3 GLN A 23 18.373 2.732 7.637 1.00 0.00 H ATOM 13 HN2 GLN A 23 17.937 3.155 9.224 1.00 0.00 H ATOM 14 HN1 GLN A 23 19.237 3.940 8.463 1.00 0.00 H ATOM 15 N ILE A 24 15.015 4.885 7.226 1.00 0.00 N ATOM 16 CA ILE A 24 13.614 4.563 6.890 1.00 0.00 C ATOM 17 C ILE A 24 13.454 3.645 5.668 1.00 0.00 C ATOM 18 O ILE A 24 14.319 3.565 4.795 1.00 0.00 O ATOM 19 CB ILE A 24 12.764 5.842 6.694 1.00 0.00 C ATOM 20 CG1 ILE A 24 13.444 6.926 5.814 1.00 0.00 C ATOM 21 CG2 ILE A 24 12.332 6.404 8.053 1.00 0.00 C ATOM 22 CD1 ILE A 24 12.611 8.202 5.594 1.00 0.00 C ATOM 23 H ILE A 24 15.294 5.887 7.212 1.00 0.00 H ATOM 24 N ASN A 25 12.294 2.983 5.582 1.00 0.00 N ATOM 25 CA ASN A 25 11.984 1.936 4.597 1.00 0.00 C ATOM 26 C ASN A 25 11.445 2.510 3.267 1.00 0.00 C ATOM 27 O ASN A 25 10.354 2.188 2.801 1.00 0.00 O ATOM 28 CB ASN A 25 11.069 0.887 5.260 1.00 0.00 C ATOM 29 CG ASN A 25 11.543 0.455 6.643 1.00 0.00 C ATOM 30 OD1 ASN A 25 10.893 0.702 7.650 1.00 0.00 O ATOM 31 ND2 ASN A 25 12.703 -0.153 6.755 1.00 0.00 N ATOM 32 HD22 ASN A 25 13.262 -0.367 5.905 1.00 0.00 H ATOM 33 HD21 ASN A 25 13.062 -0.420 7.694 1.00 0.00 H ATOM 34 H ASN A 25 11.552 3.229 6.267 1.00 0.00 H ATOM 35 N GLN A 26 12.156 3.515 2.767 1.00 0.00 N ATOM 36 CA GLN A 26 11.839 4.437 1.664 1.00 0.00 C ATOM 37 C GLN A 26 13.147 5.128 1.213 1.00 0.00 C ATOM 38 O GLN A 26 14.233 4.709 1.620 1.00 0.00 O ATOM 39 CB GLN A 26 10.700 5.399 2.073 1.00 0.00 C ATOM 40 CG GLN A 26 10.780 5.984 3.496 1.00 0.00 C ATOM 41 CD GLN A 26 9.622 5.595 4.426 1.00 0.00 C ATOM 42 OE1 GLN A 26 9.101 6.414 5.169 1.00 0.00 O ATOM 43 NE2 GLN A 26 9.211 4.343 4.482 1.00 0.00 N ATOM 44 HE22 GLN A 26 9.638 3.627 3.860 1.00 0.00 H ATOM 45 HE21 GLN A 26 8.460 4.072 5.148 1.00 0.00 H ATOM 46 H GLN A 26 13.076 3.674 3.224 1.00 0.00 H ATOM 47 N VAL A 27 13.087 6.122 0.321 1.00 0.00 N ATOM 48 CA VAL A 27 14.280 6.686 -0.349 1.00 0.00 C ATOM 49 C VAL A 27 14.834 7.881 0.452 1.00 0.00 C ATOM 50 O VAL A 27 14.239 8.306 1.441 1.00 0.00 O ATOM 51 CB VAL A 27 13.951 7.072 -1.820 1.00 0.00 C ATOM 52 CG1 VAL A 27 15.186 7.122 -2.734 1.00 0.00 C ATOM 53 CG2 VAL A 27 12.955 6.114 -2.492 1.00 0.00 C ATOM 54 H VAL A 27 12.155 6.519 0.086 1.00 0.00 H ATOM 55 N ARG A 28 16.036 8.338 0.074 1.00 0.00 N ATOM 56 CA ARG A 28 16.780 9.543 0.497 1.00 0.00 C ATOM 57 C ARG A 28 17.929 9.804 -0.516 1.00 0.00 C ATOM 58 O ARG A 28 18.544 8.832 -0.960 1.00 0.00 O ATOM 59 CB ARG A 28 17.345 9.332 1.925 1.00 0.00 C ATOM 60 CG ARG A 28 18.269 10.476 2.388 1.00 0.00 C ATOM 61 CD ARG A 28 18.664 10.439 3.868 1.00 0.00 C ATOM 62 NE ARG A 28 19.399 9.210 4.240 1.00 0.00 N ATOM 63 CZ ARG A 28 20.358 9.094 5.143 1.00 0.00 C ATOM 64 NH1 ARG A 28 20.829 10.110 5.810 1.00 0.00 N ATOM 65 NH2 ARG A 28 20.858 7.921 5.395 1.00 0.00 N ATOM 66 HE ARG A 28 19.132 8.341 3.735 1.00 0.00 H ATOM 67 HH12 ARG A 28 21.584 9.967 6.510 1.00 0.00 H ATOM 68 HH11 ARG A 28 20.449 11.064 5.642 1.00 0.00 H ATOM 69 HH22 ARG A 28 21.613 7.819 6.103 1.00 0.00 H ATOM 70 HH21 ARG A 28 20.503 7.085 4.888 1.00 0.00 H ATOM 71 H ARG A 28 16.524 7.749 -0.631 1.00 0.00 H ATOM 72 N PRO A 29 18.236 11.066 -0.885 1.00 0.00 N ATOM 73 CA PRO A 29 19.249 11.401 -1.896 1.00 0.00 C ATOM 74 C PRO A 29 20.586 11.899 -1.303 1.00 0.00 C ATOM 75 O PRO A 29 20.706 12.132 -0.097 1.00 0.00 O ATOM 76 CB PRO A 29 18.571 12.516 -2.699 1.00 0.00 C ATOM 77 CG PRO A 29 17.883 13.321 -1.601 1.00 0.00 C ATOM 78 CD PRO A 29 17.450 12.258 -0.590 1.00 0.00 C ATOM 79 N LYS A 30 21.572 12.123 -2.184 1.00 0.00 N ATOM 80 CA LYS A 30 22.843 12.826 -1.893 1.00 0.00 C ATOM 81 C LYS A 30 22.746 14.299 -2.317 1.00 0.00 C ATOM 82 O LYS A 30 21.873 14.641 -3.108 1.00 0.00 O ATOM 83 CB LYS A 30 24.039 12.071 -2.508 1.00 0.00 C ATOM 84 CG LYS A 30 24.033 12.027 -4.048 1.00 0.00 C ATOM 85 CD LYS A 30 25.242 11.278 -4.632 1.00 0.00 C ATOM 86 CE LYS A 30 26.578 11.986 -4.345 1.00 0.00 C ATOM 87 NZ LYS A 30 27.726 11.255 -4.951 1.00 0.00 N ATOM 88 HZ1 LYS A 30 27.771 10.294 -4.556 1.00 0.00 H ATOM 89 HZ2 LYS A 30 27.596 11.202 -5.982 1.00 0.00 H ATOM 90 HZ3 LYS A 30 28.609 11.761 -4.737 1.00 0.00 H ATOM 91 H LYS A 30 21.432 11.774 -3.154 1.00 0.00 H ATOM 92 N LEU A 31 23.643 15.163 -1.842 1.00 0.00 N ATOM 93 CA LEU A 31 23.577 16.639 -1.970 1.00 0.00 C ATOM 94 C LEU A 31 23.140 17.190 -3.355 1.00 0.00 C ATOM 95 O LEU A 31 22.139 17.907 -3.400 1.00 0.00 O ATOM 96 CB LEU A 31 24.923 17.257 -1.518 1.00 0.00 C ATOM 97 CG LEU A 31 25.130 17.483 -0.005 1.00 0.00 C ATOM 98 CD1 LEU A 31 24.145 18.505 0.568 1.00 0.00 C ATOM 99 CD2 LEU A 31 25.039 16.205 0.829 1.00 0.00 C ATOM 100 H LEU A 31 24.461 14.767 -1.337 1.00 0.00 H ATOM 101 N PRO A 32 23.790 16.852 -4.491 1.00 0.00 N ATOM 102 CA PRO A 32 23.396 17.363 -5.817 1.00 0.00 C ATOM 103 C PRO A 32 22.033 16.863 -6.307 1.00 0.00 C ATOM 104 O PRO A 32 21.412 17.511 -7.146 1.00 0.00 O ATOM 105 CB PRO A 32 24.523 16.931 -6.760 1.00 0.00 C ATOM 106 CG PRO A 32 25.110 15.692 -6.090 1.00 0.00 C ATOM 107 CD PRO A 32 25.002 16.049 -4.611 1.00 0.00 C ATOM 108 N LEU A 33 21.541 15.744 -5.767 1.00 0.00 N ATOM 109 CA LEU A 33 20.213 15.194 -6.061 1.00 0.00 C ATOM 110 C LEU A 33 19.139 15.730 -5.089 1.00 0.00 C ATOM 111 O LEU A 33 18.018 16.017 -5.505 1.00 0.00 O ATOM 112 CB LEU A 33 20.313 13.657 -6.098 1.00 0.00 C ATOM 113 CG LEU A 33 21.392 13.077 -7.043 1.00 0.00 C ATOM 114 CD1 LEU A 33 21.263 11.556 -7.095 1.00 0.00 C ATOM 115 CD2 LEU A 33 21.331 13.617 -8.474 1.00 0.00 C ATOM 116 H LEU A 33 22.141 15.228 -5.092 1.00 0.00 H ATOM 117 N LEU A 34 19.500 15.990 -3.824 1.00 0.00 N ATOM 118 CA LEU A 34 18.677 16.701 -2.825 1.00 0.00 C ATOM 119 C LEU A 34 18.320 18.116 -3.312 1.00 0.00 C ATOM 120 O LEU A 34 17.193 18.570 -3.122 1.00 0.00 O ATOM 121 CB LEU A 34 19.463 16.710 -1.488 1.00 0.00 C ATOM 122 CG LEU A 34 18.682 17.140 -0.220 1.00 0.00 C ATOM 123 CD1 LEU A 34 19.234 16.426 1.014 1.00 0.00 C ATOM 124 CD2 LEU A 34 18.810 18.642 0.031 1.00 0.00 C ATOM 125 H LEU A 34 20.440 15.663 -3.521 1.00 0.00 H ATOM 126 N LYS A 35 19.246 18.757 -4.038 1.00 0.00 N ATOM 127 CA LYS A 35 19.110 20.078 -4.680 1.00 0.00 C ATOM 128 C LYS A 35 17.895 20.168 -5.613 1.00 0.00 C ATOM 129 O LYS A 35 17.230 21.198 -5.690 1.00 0.00 O ATOM 130 CB LYS A 35 20.408 20.336 -5.478 1.00 0.00 C ATOM 131 CG LYS A 35 20.845 21.804 -5.535 1.00 0.00 C ATOM 132 CD LYS A 35 21.337 22.307 -4.168 1.00 0.00 C ATOM 133 CE LYS A 35 22.166 23.583 -4.359 1.00 0.00 C ATOM 134 NZ LYS A 35 22.629 24.145 -3.061 1.00 0.00 N ATOM 135 HZ1 LYS A 35 21.804 24.377 -2.471 1.00 0.00 H ATOM 136 HZ2 LYS A 35 23.220 23.443 -2.572 1.00 0.00 H ATOM 137 HZ3 LYS A 35 23.185 25.006 -3.236 1.00 0.00 H ATOM 138 H LYS A 35 20.157 18.272 -4.162 1.00 0.00 H ATOM 139 N ILE A 36 17.587 19.060 -6.288 1.00 0.00 N ATOM 140 CA ILE A 36 16.556 18.954 -7.331 1.00 0.00 C ATOM 141 C ILE A 36 15.169 18.977 -6.688 1.00 0.00 C ATOM 142 O ILE A 36 14.325 19.778 -7.076 1.00 0.00 O ATOM 143 CB ILE A 36 16.798 17.692 -8.197 1.00 0.00 C ATOM 144 CG1 ILE A 36 18.261 17.675 -8.700 1.00 0.00 C ATOM 145 CG2 ILE A 36 15.822 17.642 -9.386 1.00 0.00 C ATOM 146 CD1 ILE A 36 18.679 16.399 -9.426 1.00 0.00 C ATOM 147 H ILE A 36 18.121 18.198 -6.057 1.00 0.00 H ATOM 148 N LEU A 37 14.949 18.185 -5.632 1.00 0.00 N ATOM 149 CA LEU A 37 13.708 18.272 -4.854 1.00 0.00 C ATOM 150 C LEU A 37 13.625 19.569 -4.016 1.00 0.00 C ATOM 151 O LEU A 37 12.537 20.119 -3.858 1.00 0.00 O ATOM 152 CB LEU A 37 13.436 16.929 -4.128 1.00 0.00 C ATOM 153 CG LEU A 37 12.243 16.185 -4.762 1.00 0.00 C ATOM 154 CD1 LEU A 37 12.553 15.684 -6.175 1.00 0.00 C ATOM 155 CD2 LEU A 37 11.871 14.973 -3.921 1.00 0.00 C ATOM 156 H LEU A 37 15.674 17.492 -5.357 1.00 0.00 H ATOM 157 N HIS A 38 14.750 20.133 -3.555 1.00 0.00 N ATOM 158 CA HIS A 38 14.799 21.477 -2.940 1.00 0.00 C ATOM 159 C HIS A 38 14.338 22.587 -3.898 1.00 0.00 C ATOM 160 O HIS A 38 13.637 23.500 -3.462 1.00 0.00 O ATOM 161 CB HIS A 38 16.220 21.784 -2.427 1.00 0.00 C ATOM 162 CG HIS A 38 16.436 21.568 -0.948 1.00 0.00 C ATOM 163 ND1 HIS A 38 17.370 22.264 -0.173 1.00 0.00 N ATOM 164 CD2 HIS A 38 15.735 20.720 -0.138 1.00 0.00 C ATOM 165 CE1 HIS A 38 17.206 21.826 1.087 1.00 0.00 C ATOM 166 NE2 HIS A 38 16.229 20.904 1.138 1.00 0.00 N ATOM 167 H HIS A 38 15.637 19.596 -3.634 1.00 0.00 H ATOM 168 N ALA A 39 14.636 22.487 -5.200 1.00 0.00 N ATOM 169 CA ALA A 39 14.113 23.419 -6.208 1.00 0.00 C ATOM 170 C ALA A 39 12.569 23.408 -6.306 1.00 0.00 C ATOM 171 O ALA A 39 11.968 24.392 -6.742 1.00 0.00 O ATOM 172 CB ALA A 39 14.744 23.107 -7.571 1.00 0.00 C ATOM 173 H ALA A 39 15.264 21.718 -5.510 1.00 0.00 H ATOM 174 N ALA A 40 11.929 22.318 -5.859 1.00 0.00 N ATOM 175 CA ALA A 40 10.480 22.164 -5.726 1.00 0.00 C ATOM 176 C ALA A 40 9.977 22.269 -4.267 1.00 0.00 C ATOM 177 O ALA A 40 8.895 21.770 -3.949 1.00 0.00 O ATOM 178 CB ALA A 40 10.075 20.857 -6.414 1.00 0.00 C ATOM 179 H ALA A 40 12.517 21.507 -5.581 1.00 0.00 H ATOM 180 N GLY A 41 10.750 22.889 -3.365 1.00 0.00 N ATOM 181 CA GLY A 41 10.345 23.177 -1.980 1.00 0.00 C ATOM 182 C GLY A 41 10.271 21.962 -1.041 1.00 0.00 C ATOM 183 O GLY A 41 9.660 22.054 0.027 1.00 0.00 O ATOM 184 H GLY A 41 11.701 23.187 -3.664 1.00 0.00 H ATOM 185 N ALA A 42 10.857 20.824 -1.431 1.00 0.00 N ATOM 186 CA ALA A 42 10.846 19.575 -0.671 1.00 0.00 C ATOM 187 C ALA A 42 11.989 19.516 0.384 1.00 0.00 C ATOM 188 O ALA A 42 12.569 20.538 0.756 1.00 0.00 O ATOM 189 CB ALA A 42 10.997 18.451 -1.699 1.00 0.00 C ATOM 190 H ALA A 42 11.358 20.828 -2.343 1.00 0.00 H ATOM 191 N GLN A 43 12.371 18.300 0.807 1.00 0.00 N ATOM 192 CA GLN A 43 13.569 18.004 1.623 1.00 0.00 C ATOM 193 C GLN A 43 14.325 16.763 1.106 1.00 0.00 C ATOM 194 O GLN A 43 14.575 15.792 1.821 1.00 0.00 O ATOM 195 CB GLN A 43 13.222 17.977 3.121 1.00 0.00 C ATOM 196 CG GLN A 43 12.103 17.003 3.530 1.00 0.00 C ATOM 197 CD GLN A 43 11.880 17.009 5.043 1.00 0.00 C ATOM 198 OE1 GLN A 43 12.364 16.156 5.777 1.00 0.00 O ATOM 199 NE2 GLN A 43 11.153 17.971 5.576 1.00 0.00 N ATOM 200 HE22 GLN A 43 10.734 18.704 4.968 1.00 0.00 H ATOM 201 HE21 GLN A 43 10.998 17.997 6.604 1.00 0.00 H ATOM 202 H GLN A 43 11.771 17.495 0.537 1.00 0.00 H ATOM 203 N GLY A 44 14.666 16.802 -0.186 1.00 0.00 N ATOM 204 CA GLY A 44 15.190 15.659 -0.941 1.00 0.00 C ATOM 205 C GLY A 44 14.133 14.574 -1.154 1.00 0.00 C ATOM 206 O GLY A 44 12.975 14.769 -0.837 1.00 0.00 O ATOM 207 H GLY A 44 14.552 17.704 -0.690 1.00 0.00 H ATOM 208 N GLU A 45 14.526 13.402 -1.652 1.00 0.00 N ATOM 209 CA GLU A 45 13.688 12.195 -1.796 1.00 0.00 C ATOM 210 C GLU A 45 13.505 11.405 -0.486 1.00 0.00 C ATOM 211 O GLU A 45 13.199 10.221 -0.517 1.00 0.00 O ATOM 212 CB GLU A 45 14.257 11.290 -2.909 1.00 0.00 C ATOM 213 CG GLU A 45 14.301 11.938 -4.295 1.00 0.00 C ATOM 214 CD GLU A 45 14.912 10.950 -5.307 1.00 0.00 C ATOM 215 OE1 GLU A 45 16.159 10.917 -5.442 1.00 0.00 O ATOM 216 OE2 GLU A 45 14.148 10.194 -5.952 1.00 0.00 O ATOM 217 H GLU A 45 15.514 13.331 -1.968 1.00 0.00 H ATOM 218 N MET A 46 13.752 12.036 0.664 1.00 0.00 N ATOM 219 CA MET A 46 13.851 11.436 2.012 1.00 0.00 C ATOM 220 C MET A 46 12.502 11.015 2.642 1.00 0.00 C ATOM 221 O MET A 46 12.176 11.361 3.779 1.00 0.00 O ATOM 222 CB MET A 46 14.716 12.379 2.845 1.00 0.00 C ATOM 223 CG MET A 46 15.135 11.883 4.236 1.00 0.00 C ATOM 224 SD MET A 46 16.379 12.926 5.052 1.00 0.00 S ATOM 225 CE MET A 46 15.419 14.442 5.332 1.00 0.00 C ATOM 226 H MET A 46 13.890 13.065 0.605 1.00 0.00 H ATOM 227 N PHE A 47 11.694 10.294 1.865 1.00 0.00 N ATOM 228 CA PHE A 47 10.327 9.845 2.183 1.00 0.00 C ATOM 229 C PHE A 47 9.775 8.840 1.145 1.00 0.00 C ATOM 230 O PHE A 47 10.446 8.484 0.175 1.00 0.00 O ATOM 231 CB PHE A 47 9.411 11.072 2.367 1.00 0.00 C ATOM 232 CG PHE A 47 9.686 12.242 1.441 1.00 0.00 C ATOM 233 CD1 PHE A 47 9.652 12.063 0.046 1.00 0.00 C ATOM 234 CD2 PHE A 47 10.029 13.499 1.978 1.00 0.00 C ATOM 235 CE1 PHE A 47 9.942 13.137 -0.808 1.00 0.00 C ATOM 236 CE2 PHE A 47 10.317 14.571 1.122 1.00 0.00 C ATOM 237 CZ PHE A 47 10.264 14.387 -0.264 1.00 0.00 C ATOM 238 H PHE A 47 12.068 10.019 0.935 1.00 0.00 H ATOM 239 N THR A 48 8.561 8.331 1.382 1.00 0.00 N ATOM 240 CA THR A 48 7.874 7.261 0.620 1.00 0.00 C ATOM 241 C THR A 48 7.558 7.643 -0.836 1.00 0.00 C ATOM 242 O THR A 48 7.529 8.819 -1.198 1.00 0.00 O ATOM 243 CB THR A 48 6.567 6.831 1.350 1.00 0.00 C ATOM 244 OG1 THR A 48 6.589 7.219 2.711 1.00 0.00 O ATOM 245 CG2 THR A 48 6.369 5.313 1.347 1.00 0.00 C ATOM 246 HG1 THR A 48 5.748 6.933 3.148 1.00 0.00 H ATOM 247 H THR A 48 8.042 8.730 2.190 1.00 0.00 H ATOM 248 N VAL A 49 7.241 6.638 -1.668 1.00 0.00 N ATOM 249 CA VAL A 49 6.893 6.771 -3.106 1.00 0.00 C ATOM 250 C VAL A 49 5.855 7.875 -3.361 1.00 0.00 C ATOM 251 O VAL A 49 6.028 8.733 -4.230 1.00 0.00 O ATOM 252 CB VAL A 49 6.393 5.413 -3.659 1.00 0.00 C ATOM 253 CG1 VAL A 49 5.945 5.509 -5.121 1.00 0.00 C ATOM 254 CG2 VAL A 49 7.493 4.349 -3.534 1.00 0.00 C ATOM 255 H VAL A 49 7.239 5.678 -1.269 1.00 0.00 H ATOM 256 N LYS A 50 4.806 7.899 -2.533 1.00 0.00 N ATOM 257 CA LYS A 50 3.692 8.853 -2.651 1.00 0.00 C ATOM 258 C LYS A 50 4.101 10.297 -2.369 1.00 0.00 C ATOM 259 O LYS A 50 3.547 11.224 -2.957 1.00 0.00 O ATOM 260 CB LYS A 50 2.559 8.441 -1.694 1.00 0.00 C ATOM 261 CG LYS A 50 1.968 7.049 -1.984 1.00 0.00 C ATOM 262 CD LYS A 50 1.065 6.556 -0.841 1.00 0.00 C ATOM 263 CE LYS A 50 1.871 6.182 0.418 1.00 0.00 C ATOM 264 NZ LYS A 50 0.978 5.709 1.513 1.00 0.00 N ATOM 265 HZ1 LYS A 50 0.307 6.463 1.762 1.00 0.00 H ATOM 266 HZ2 LYS A 50 0.455 4.869 1.193 1.00 0.00 H ATOM 267 HZ3 LYS A 50 1.552 5.465 2.346 1.00 0.00 H ATOM 268 H LYS A 50 4.775 7.203 -1.761 1.00 0.00 H ATOM 269 N GLU A 51 5.098 10.485 -1.507 1.00 0.00 N ATOM 270 CA GLU A 51 5.652 11.801 -1.208 1.00 0.00 C ATOM 271 C GLU A 51 6.622 12.235 -2.313 1.00 0.00 C ATOM 272 O GLU A 51 6.463 13.334 -2.836 1.00 0.00 O ATOM 273 CB GLU A 51 6.306 11.792 0.185 1.00 0.00 C ATOM 274 CG GLU A 51 5.349 11.428 1.330 1.00 0.00 C ATOM 275 CD GLU A 51 4.141 12.382 1.419 1.00 0.00 C ATOM 276 OE1 GLU A 51 4.283 13.502 1.966 1.00 0.00 O ATOM 277 OE2 GLU A 51 3.033 12.011 0.960 1.00 0.00 O ATOM 278 H GLU A 51 5.500 9.656 -1.025 1.00 0.00 H ATOM 279 N VAL A 52 7.548 11.380 -2.780 1.00 0.00 N ATOM 280 CA VAL A 52 8.446 11.772 -3.893 1.00 0.00 C ATOM 281 C VAL A 52 7.702 12.171 -5.154 1.00 0.00 C ATOM 282 O VAL A 52 8.020 13.185 -5.772 1.00 0.00 O ATOM 283 CB VAL A 52 9.495 10.727 -4.263 1.00 0.00 C ATOM 284 CG1 VAL A 52 10.540 10.512 -3.168 1.00 0.00 C ATOM 285 CG2 VAL A 52 9.003 9.343 -4.649 1.00 0.00 C ATOM 286 H VAL A 52 7.636 10.434 -2.357 1.00 0.00 H ATOM 287 N MET A 53 6.683 11.399 -5.509 1.00 0.00 N ATOM 288 CA MET A 53 5.880 11.679 -6.708 1.00 0.00 C ATOM 289 C MET A 53 5.036 12.965 -6.579 1.00 0.00 C ATOM 290 O MET A 53 4.759 13.614 -7.585 1.00 0.00 O ATOM 291 CB MET A 53 5.057 10.455 -7.129 1.00 0.00 C ATOM 292 CG MET A 53 3.819 10.214 -6.262 1.00 0.00 C ATOM 293 SD MET A 53 2.894 8.712 -6.681 1.00 0.00 S ATOM 294 CE MET A 53 2.263 9.178 -8.318 1.00 0.00 C ATOM 295 H MET A 53 6.446 10.573 -4.923 1.00 0.00 H ATOM 296 N HIS A 54 4.694 13.382 -5.352 1.00 0.00 N ATOM 297 CA HIS A 54 4.048 14.668 -5.051 1.00 0.00 C ATOM 298 C HIS A 54 4.996 15.846 -5.359 1.00 0.00 C ATOM 299 O HIS A 54 4.709 16.654 -6.248 1.00 0.00 O ATOM 300 CB HIS A 54 3.542 14.643 -3.592 1.00 0.00 C ATOM 301 CG HIS A 54 3.497 15.993 -2.924 1.00 0.00 C ATOM 302 ND1 HIS A 54 2.819 17.119 -3.397 1.00 0.00 N ATOM 303 CD2 HIS A 54 4.249 16.345 -1.842 1.00 0.00 C ATOM 304 CE1 HIS A 54 3.192 18.126 -2.589 1.00 0.00 C ATOM 305 NE2 HIS A 54 4.038 17.689 -1.641 1.00 0.00 N ATOM 306 H HIS A 54 4.901 12.749 -4.553 1.00 0.00 H ATOM 307 N TYR A 55 6.166 15.902 -4.709 1.00 0.00 N ATOM 308 CA TYR A 55 7.205 16.900 -4.996 1.00 0.00 C ATOM 309 C TYR A 55 7.692 16.877 -6.455 1.00 0.00 C ATOM 310 O TYR A 55 7.987 17.932 -7.011 1.00 0.00 O ATOM 311 CB TYR A 55 8.395 16.721 -4.049 1.00 0.00 C ATOM 312 CG TYR A 55 8.028 16.851 -2.587 1.00 0.00 C ATOM 313 CD1 TYR A 55 7.759 18.113 -2.028 1.00 0.00 C ATOM 314 CD2 TYR A 55 7.945 15.703 -1.788 1.00 0.00 C ATOM 315 CE1 TYR A 55 7.375 18.231 -0.679 1.00 0.00 C ATOM 316 CE2 TYR A 55 7.545 15.810 -0.441 1.00 0.00 C ATOM 317 CZ TYR A 55 7.260 17.073 0.120 1.00 0.00 C ATOM 318 OH TYR A 55 6.894 17.168 1.429 1.00 0.00 O ATOM 319 HH TYR A 55 6.732 18.118 1.657 1.00 0.00 H ATOM 320 H TYR A 55 6.348 15.202 -3.962 1.00 0.00 H ATOM 321 N LEU A 56 7.737 15.711 -7.108 1.00 0.00 N ATOM 322 CA LEU A 56 8.073 15.605 -8.531 1.00 0.00 C ATOM 323 C LEU A 56 6.973 16.192 -9.434 1.00 0.00 C ATOM 324 O LEU A 56 7.293 16.927 -10.366 1.00 0.00 O ATOM 325 CB LEU A 56 8.395 14.138 -8.858 1.00 0.00 C ATOM 326 CG LEU A 56 8.720 13.863 -10.337 1.00 0.00 C ATOM 327 CD1 LEU A 56 9.863 14.718 -10.879 1.00 0.00 C ATOM 328 CD2 LEU A 56 9.120 12.397 -10.501 1.00 0.00 C ATOM 329 H LEU A 56 7.524 14.839 -6.582 1.00 0.00 H ATOM 330 N GLY A 57 5.691 15.957 -9.138 1.00 0.00 N ATOM 331 CA GLY A 57 4.582 16.597 -9.855 1.00 0.00 C ATOM 332 C GLY A 57 4.672 18.128 -9.806 1.00 0.00 C ATOM 333 O GLY A 57 4.651 18.786 -10.849 1.00 0.00 O ATOM 334 H GLY A 57 5.470 15.294 -8.368 1.00 0.00 H ATOM 335 N GLN A 58 4.910 18.705 -8.618 1.00 0.00 N ATOM 336 CA GLN A 58 5.089 20.159 -8.482 1.00 0.00 C ATOM 337 C GLN A 58 6.421 20.660 -9.078 1.00 0.00 C ATOM 338 O GLN A 58 6.445 21.755 -9.640 1.00 0.00 O ATOM 339 CB GLN A 58 4.762 20.648 -7.056 1.00 0.00 C ATOM 340 CG GLN A 58 5.881 20.513 -6.011 1.00 0.00 C ATOM 341 CD GLN A 58 5.403 20.683 -4.561 1.00 0.00 C ATOM 342 OE1 GLN A 58 4.222 20.780 -4.253 1.00 0.00 O ATOM 343 NE2 GLN A 58 6.302 20.708 -3.598 1.00 0.00 N ATOM 344 HE22 GLN A 58 7.313 20.628 -3.828 1.00 0.00 H ATOM 345 HE21 GLN A 58 6.001 20.808 -2.608 1.00 0.00 H ATOM 346 H GLN A 58 4.970 18.107 -7.769 1.00 0.00 H ATOM 347 N TYR A 59 7.502 19.861 -9.057 1.00 0.00 N ATOM 348 CA TYR A 59 8.736 20.175 -9.797 1.00 0.00 C ATOM 349 C TYR A 59 8.428 20.352 -11.284 1.00 0.00 C ATOM 350 O TYR A 59 8.687 21.423 -11.822 1.00 0.00 O ATOM 351 CB TYR A 59 9.814 19.086 -9.614 1.00 0.00 C ATOM 352 CG TYR A 59 11.144 19.385 -10.298 1.00 0.00 C ATOM 353 CD1 TYR A 59 11.316 19.139 -11.678 1.00 0.00 C ATOM 354 CD2 TYR A 59 12.227 19.888 -9.551 1.00 0.00 C ATOM 355 CE1 TYR A 59 12.556 19.388 -12.303 1.00 0.00 C ATOM 356 CE2 TYR A 59 13.463 20.141 -10.173 1.00 0.00 C ATOM 357 CZ TYR A 59 13.639 19.876 -11.543 1.00 0.00 C ATOM 358 OH TYR A 59 14.856 20.100 -12.106 1.00 0.00 O ATOM 359 HH TYR A 59 14.821 19.868 -13.068 1.00 0.00 H ATOM 360 H TYR A 59 7.465 18.986 -8.496 1.00 0.00 H ATOM 361 N ILE A 60 7.792 19.369 -11.934 1.00 0.00 N ATOM 362 CA ILE A 60 7.450 19.440 -13.367 1.00 0.00 C ATOM 363 C ILE A 60 6.533 20.642 -13.632 1.00 0.00 C ATOM 364 O ILE A 60 6.722 21.354 -14.615 1.00 0.00 O ATOM 365 CB ILE A 60 6.783 18.129 -13.841 1.00 0.00 C ATOM 366 CG1 ILE A 60 7.672 16.882 -13.627 1.00 0.00 C ATOM 367 CG2 ILE A 60 6.417 18.210 -15.336 1.00 0.00 C ATOM 368 CD1 ILE A 60 6.811 15.625 -13.461 1.00 0.00 C ATOM 369 H ILE A 60 7.527 18.515 -11.403 1.00 0.00 H ATOM 370 N MET A 61 5.587 20.917 -12.730 1.00 0.00 N ATOM 371 CA MET A 61 4.664 22.048 -12.846 1.00 0.00 C ATOM 372 C MET A 61 5.363 23.424 -12.758 1.00 0.00 C ATOM 373 O MET A 61 4.972 24.344 -13.475 1.00 0.00 O ATOM 374 CB MET A 61 3.572 21.882 -11.777 1.00 0.00 C ATOM 375 CG MET A 61 2.313 22.712 -12.046 1.00 0.00 C ATOM 376 SD MET A 61 1.363 22.195 -13.506 1.00 0.00 S ATOM 377 CE MET A 61 1.691 23.581 -14.627 1.00 0.00 C ATOM 378 H MET A 61 5.501 20.295 -11.901 1.00 0.00 H ATOM 379 N VAL A 62 6.415 23.581 -11.935 1.00 0.00 N ATOM 380 CA VAL A 62 7.223 24.819 -11.863 1.00 0.00 C ATOM 381 C VAL A 62 8.210 24.904 -13.031 1.00 0.00 C ATOM 382 O VAL A 62 8.246 25.903 -13.755 1.00 0.00 O ATOM 383 CB VAL A 62 7.925 24.930 -10.499 1.00 0.00 C ATOM 384 CG1 VAL A 62 8.931 26.087 -10.424 1.00 0.00 C ATOM 385 CG2 VAL A 62 6.906 25.138 -9.371 1.00 0.00 C ATOM 386 H VAL A 62 6.675 22.788 -11.314 1.00 0.00 H ATOM 387 N LYS A 63 8.977 23.827 -13.250 1.00 0.00 N ATOM 388 CA LYS A 63 9.994 23.700 -14.308 1.00 0.00 C ATOM 389 C LYS A 63 9.395 23.671 -15.722 1.00 0.00 C ATOM 390 O LYS A 63 10.122 23.883 -16.690 1.00 0.00 O ATOM 391 CB LYS A 63 10.858 22.446 -14.034 1.00 0.00 C ATOM 392 CG LYS A 63 12.362 22.739 -14.081 1.00 0.00 C ATOM 393 CD LYS A 63 12.794 23.422 -12.772 1.00 0.00 C ATOM 394 CE LYS A 63 14.246 23.929 -12.819 1.00 0.00 C ATOM 395 NZ LYS A 63 15.248 22.838 -12.987 1.00 0.00 N ATOM 396 HZ1 LYS A 63 15.173 22.175 -12.189 1.00 0.00 H ATOM 397 HZ2 LYS A 63 15.063 22.333 -13.877 1.00 0.00 H ATOM 398 HZ3 LYS A 63 16.204 23.247 -13.011 1.00 0.00 H ATOM 399 H LYS A 63 8.843 23.011 -12.619 1.00 0.00 H ATOM 400 N GLN A 64 8.081 23.435 -15.822 1.00 0.00 N ATOM 401 CA GLN A 64 7.234 23.447 -17.025 1.00 0.00 C ATOM 402 C GLN A 64 7.833 22.676 -18.212 1.00 0.00 C ATOM 403 O GLN A 64 7.796 23.106 -19.367 1.00 0.00 O ATOM 404 CB GLN A 64 6.678 24.855 -17.299 1.00 0.00 C ATOM 405 CG GLN A 64 7.724 25.935 -17.609 1.00 0.00 C ATOM 406 CD GLN A 64 7.197 27.328 -17.275 1.00 0.00 C ATOM 407 OE1 GLN A 64 6.755 28.086 -18.131 1.00 0.00 O ATOM 408 NE2 GLN A 64 7.213 27.710 -16.011 1.00 0.00 N ATOM 409 HE22 GLN A 64 7.587 27.072 -15.280 1.00 0.00 H ATOM 410 HE21 GLN A 64 6.852 28.649 -15.747 1.00 0.00 H ATOM 411 H GLN A 64 7.594 23.214 -14.930 1.00 0.00 H ATOM 412 N LEU A 65 8.407 21.510 -17.892 1.00 0.00 N ATOM 413 CA LEU A 65 9.145 20.638 -18.807 1.00 0.00 C ATOM 414 C LEU A 65 8.188 19.728 -19.601 1.00 0.00 C ATOM 415 O LEU A 65 8.306 18.511 -19.553 1.00 0.00 O ATOM 416 CB LEU A 65 10.190 19.827 -18.000 1.00 0.00 C ATOM 417 CG LEU A 65 11.383 20.626 -17.453 1.00 0.00 C ATOM 418 CD1 LEU A 65 12.184 19.743 -16.495 1.00 0.00 C ATOM 419 CD2 LEU A 65 12.323 21.137 -18.546 1.00 0.00 C ATOM 420 H LEU A 65 8.321 21.195 -16.904 1.00 0.00 H ATOM 421 N TYR A 66 7.195 20.290 -20.285 1.00 0.00 N ATOM 422 CA TYR A 66 6.147 19.560 -21.008 1.00 0.00 C ATOM 423 C TYR A 66 5.802 20.195 -22.366 1.00 0.00 C ATOM 424 O TYR A 66 6.199 21.327 -22.659 1.00 0.00 O ATOM 425 CB TYR A 66 4.908 19.416 -20.106 1.00 0.00 C ATOM 426 CG TYR A 66 4.406 20.690 -19.437 1.00 0.00 C ATOM 427 CD1 TYR A 66 3.925 21.771 -20.205 1.00 0.00 C ATOM 428 CD2 TYR A 66 4.419 20.789 -18.031 1.00 0.00 C ATOM 429 CE1 TYR A 66 3.501 22.958 -19.576 1.00 0.00 C ATOM 430 CE2 TYR A 66 3.968 21.963 -17.397 1.00 0.00 C ATOM 431 CZ TYR A 66 3.520 23.056 -18.168 1.00 0.00 C ATOM 432 OH TYR A 66 3.113 24.200 -17.551 1.00 0.00 O ATOM 433 HH TYR A 66 2.833 24.860 -18.234 1.00 0.00 H ATOM 434 H TYR A 66 7.158 21.329 -20.309 1.00 0.00 H ATOM 435 N ASP A 67 5.051 19.475 -23.205 1.00 0.00 N ATOM 436 CA ASP A 67 4.546 20.003 -24.481 1.00 0.00 C ATOM 437 C ASP A 67 3.354 20.953 -24.278 1.00 0.00 C ATOM 438 O ASP A 67 2.485 20.699 -23.441 1.00 0.00 O ATOM 439 CB ASP A 67 4.129 18.863 -25.430 1.00 0.00 C ATOM 440 CG ASP A 67 4.654 19.063 -26.863 1.00 0.00 C ATOM 441 OD1 ASP A 67 4.684 20.220 -27.349 1.00 0.00 O ATOM 442 OD2 ASP A 67 5.029 18.061 -27.518 1.00 0.00 O ATOM 443 H ASP A 67 4.813 18.497 -22.943 1.00 0.00 H ATOM 444 N GLN A 68 3.245 22.011 -25.088 1.00 0.00 N ATOM 445 CA GLN A 68 2.142 22.950 -25.059 1.00 0.00 C ATOM 446 C GLN A 68 0.770 22.284 -25.239 1.00 0.00 C ATOM 447 O GLN A 68 -0.158 22.598 -24.492 1.00 0.00 O ATOM 448 CB GLN A 68 2.439 23.974 -26.166 1.00 0.00 C ATOM 449 CG GLN A 68 1.834 25.338 -25.869 1.00 0.00 C ATOM 450 CD GLN A 68 0.455 25.576 -26.498 1.00 0.00 C ATOM 451 OE1 GLN A 68 0.285 26.416 -27.372 1.00 0.00 O ATOM 452 NE2 GLN A 68 -0.583 24.864 -26.103 1.00 0.00 N ATOM 453 HE22 GLN A 68 -0.468 24.143 -25.362 1.00 0.00 H ATOM 454 HE21 GLN A 68 -1.517 25.023 -26.533 1.00 0.00 H ATOM 455 H GLN A 68 4.001 22.170 -25.784 1.00 0.00 H ATOM 456 N GLN A 69 0.624 21.377 -26.211 1.00 0.00 N ATOM 457 CA GLN A 69 -0.649 20.705 -26.512 1.00 0.00 C ATOM 458 C GLN A 69 -0.945 19.527 -25.564 1.00 0.00 C ATOM 459 O GLN A 69 -2.045 18.971 -25.593 1.00 0.00 O ATOM 460 CB GLN A 69 -0.677 20.249 -27.985 1.00 0.00 C ATOM 461 CG GLN A 69 -0.728 21.406 -29.005 1.00 0.00 C ATOM 462 CD GLN A 69 0.607 22.105 -29.279 1.00 0.00 C ATOM 463 OE1 GLN A 69 1.689 21.623 -28.969 1.00 0.00 O ATOM 464 NE2 GLN A 69 0.587 23.273 -29.887 1.00 0.00 N ATOM 465 HE22 GLN A 69 -0.320 23.702 -30.160 1.00 0.00 H ATOM 466 HE21 GLN A 69 1.479 23.767 -30.094 1.00 0.00 H ATOM 467 H GLN A 69 1.456 21.134 -26.785 1.00 0.00 H ATOM 468 N GLU A 70 0.023 19.137 -24.729 1.00 0.00 N ATOM 469 CA GLU A 70 -0.087 17.976 -23.834 1.00 0.00 C ATOM 470 C GLU A 70 0.870 18.064 -22.634 1.00 0.00 C ATOM 471 O GLU A 70 1.954 17.477 -22.607 1.00 0.00 O ATOM 472 CB GLU A 70 0.053 16.638 -24.595 1.00 0.00 C ATOM 473 CG GLU A 70 1.134 16.586 -25.688 1.00 0.00 C ATOM 474 CD GLU A 70 1.071 15.256 -26.467 1.00 0.00 C ATOM 475 OE1 GLU A 70 0.140 15.075 -27.292 1.00 0.00 O ATOM 476 OE2 GLU A 70 1.962 14.388 -26.294 1.00 0.00 O ATOM 477 H GLU A 70 0.906 19.687 -24.711 1.00 0.00 H ATOM 478 N GLN A 71 0.391 18.733 -21.580 1.00 0.00 N ATOM 479 CA GLN A 71 1.021 18.788 -20.255 1.00 0.00 C ATOM 480 C GLN A 71 1.260 17.385 -19.659 1.00 0.00 C ATOM 481 O GLN A 71 2.115 17.217 -18.789 1.00 0.00 O ATOM 482 CB GLN A 71 0.139 19.613 -19.298 1.00 0.00 C ATOM 483 CG GLN A 71 0.123 21.126 -19.590 1.00 0.00 C ATOM 484 CD GLN A 71 -0.530 21.522 -20.919 1.00 0.00 C ATOM 485 OE1 GLN A 71 -1.471 20.903 -21.404 1.00 0.00 O ATOM 486 NE2 GLN A 71 -0.049 22.556 -21.574 1.00 0.00 N ATOM 487 HE22 GLN A 71 0.749 23.095 -21.181 1.00 0.00 H ATOM 488 HE21 GLN A 71 -0.466 22.834 -22.485 1.00 0.00 H ATOM 489 H GLN A 71 -0.499 19.256 -21.709 1.00 0.00 H ATOM 490 N HIS A 72 0.534 16.370 -20.152 1.00 0.00 N ATOM 491 CA HIS A 72 0.682 14.965 -19.767 1.00 0.00 C ATOM 492 C HIS A 72 2.049 14.370 -20.167 1.00 0.00 C ATOM 493 O HIS A 72 2.507 13.423 -19.519 1.00 0.00 O ATOM 494 CB HIS A 72 -0.513 14.151 -20.324 1.00 0.00 C ATOM 495 CG HIS A 72 -0.148 13.080 -21.329 1.00 0.00 C ATOM 496 ND1 HIS A 72 0.256 13.319 -22.644 1.00 0.00 N ATOM 497 CD2 HIS A 72 -0.075 11.738 -21.083 1.00 0.00 C ATOM 498 CE1 HIS A 72 0.583 12.121 -23.155 1.00 0.00 C ATOM 499 NE2 HIS A 72 0.386 11.153 -22.243 1.00 0.00 N ATOM 500 H HIS A 72 -0.190 16.599 -20.863 1.00 0.00 H ATOM 501 N MET A 73 2.699 14.921 -21.202 1.00 0.00 N ATOM 502 CA MET A 73 3.968 14.443 -21.757 1.00 0.00 C ATOM 503 C MET A 73 5.126 15.358 -21.336 1.00 0.00 C ATOM 504 O MET A 73 5.075 16.571 -21.549 1.00 0.00 O ATOM 505 CB MET A 73 3.862 14.348 -23.287 1.00 0.00 C ATOM 506 CG MET A 73 5.134 13.773 -23.919 1.00 0.00 C ATOM 507 SD MET A 73 5.542 12.090 -23.383 1.00 0.00 S ATOM 508 CE MET A 73 7.196 11.935 -24.097 1.00 0.00 C ATOM 509 H MET A 73 2.267 15.756 -21.647 1.00 0.00 H ATOM 510 N VAL A 74 6.180 14.775 -20.763 1.00 0.00 N ATOM 511 CA VAL A 74 7.294 15.479 -20.111 1.00 0.00 C ATOM 512 C VAL A 74 8.579 15.337 -20.942 1.00 0.00 C ATOM 513 O VAL A 74 8.929 14.243 -21.389 1.00 0.00 O ATOM 514 CB VAL A 74 7.495 14.963 -18.664 1.00 0.00 C ATOM 515 CG1 VAL A 74 8.455 15.847 -17.861 1.00 0.00 C ATOM 516 CG2 VAL A 74 6.178 14.909 -17.870 1.00 0.00 C ATOM 517 H VAL A 74 6.217 13.736 -20.779 1.00 0.00 H ATOM 518 N TYR A 75 9.287 16.452 -21.124 1.00 0.00 N ATOM 519 CA TYR A 75 10.514 16.626 -21.903 1.00 0.00 C ATOM 520 C TYR A 75 11.555 17.411 -21.090 1.00 0.00 C ATOM 521 O TYR A 75 11.498 18.634 -20.961 1.00 0.00 O ATOM 522 CB TYR A 75 10.183 17.355 -23.213 1.00 0.00 C ATOM 523 CG TYR A 75 9.483 16.465 -24.212 1.00 0.00 C ATOM 524 CD1 TYR A 75 10.181 15.359 -24.728 1.00 0.00 C ATOM 525 CD2 TYR A 75 8.154 16.713 -24.607 1.00 0.00 C ATOM 526 CE1 TYR A 75 9.554 14.488 -25.629 1.00 0.00 C ATOM 527 CE2 TYR A 75 7.531 15.856 -25.535 1.00 0.00 C ATOM 528 CZ TYR A 75 8.229 14.742 -26.053 1.00 0.00 C ATOM 529 OH TYR A 75 7.622 13.926 -26.960 1.00 0.00 O ATOM 530 HH TYR A 75 8.244 13.201 -27.218 1.00 0.00 H ATOM 531 H TYR A 75 8.922 17.305 -20.654 1.00 0.00 H ATOM 532 N CYS A 76 12.527 16.680 -20.553 1.00 0.00 N ATOM 533 CA CYS A 76 13.528 17.109 -19.575 1.00 0.00 C ATOM 534 C CYS A 76 14.882 17.489 -20.199 1.00 0.00 C ATOM 535 O CYS A 76 15.925 17.289 -19.572 1.00 0.00 O ATOM 536 CB CYS A 76 13.686 15.967 -18.566 1.00 0.00 C ATOM 537 SG CYS A 76 12.159 15.722 -17.621 1.00 0.00 S ATOM 538 H CYS A 76 12.583 15.689 -20.864 1.00 0.00 H ATOM 539 N GLY A 77 14.894 17.965 -21.447 1.00 0.00 N ATOM 540 CA GLY A 77 16.125 18.157 -22.215 1.00 0.00 C ATOM 541 C GLY A 77 17.124 19.094 -21.522 1.00 0.00 C ATOM 542 O GLY A 77 16.847 20.280 -21.326 1.00 0.00 O ATOM 543 H GLY A 77 13.987 18.210 -21.893 1.00 0.00 H ATOM 544 N GLY A 78 18.281 18.548 -21.138 1.00 0.00 N ATOM 545 CA GLY A 78 19.348 19.246 -20.416 1.00 0.00 C ATOM 546 C GLY A 78 19.062 19.570 -18.939 1.00 0.00 C ATOM 547 O GLY A 78 19.823 20.341 -18.349 1.00 0.00 O ATOM 548 H GLY A 78 18.437 17.546 -21.370 1.00 0.00 H ATOM 549 N ASP A 79 17.999 19.032 -18.323 1.00 0.00 N ATOM 550 CA ASP A 79 17.622 19.336 -16.941 1.00 0.00 C ATOM 551 C ASP A 79 18.178 18.304 -15.940 1.00 0.00 C ATOM 552 O ASP A 79 18.350 17.110 -16.232 1.00 0.00 O ATOM 553 CB ASP A 79 16.096 19.508 -16.838 1.00 0.00 C ATOM 554 CG ASP A 79 15.688 20.135 -15.498 1.00 0.00 C ATOM 555 OD1 ASP A 79 15.730 21.379 -15.351 1.00 0.00 O ATOM 556 OD2 ASP A 79 15.366 19.372 -14.564 1.00 0.00 O ATOM 557 H ASP A 79 17.410 18.362 -18.857 1.00 0.00 H ATOM 558 N LEU A 80 18.405 18.771 -14.710 1.00 0.00 N ATOM 559 CA LEU A 80 18.834 17.938 -13.588 1.00 0.00 C ATOM 560 C LEU A 80 17.846 16.786 -13.319 1.00 0.00 C ATOM 561 O LEU A 80 18.266 15.725 -12.870 1.00 0.00 O ATOM 562 CB LEU A 80 19.067 18.812 -12.344 1.00 0.00 C ATOM 563 CG LEU A 80 20.439 19.515 -12.298 1.00 0.00 C ATOM 564 CD1 LEU A 80 20.613 20.599 -13.365 1.00 0.00 C ATOM 565 CD2 LEU A 80 20.625 20.175 -10.930 1.00 0.00 C ATOM 566 H LEU A 80 18.268 19.788 -14.540 1.00 0.00 H ATOM 567 N LEU A 81 16.558 16.942 -13.642 1.00 0.00 N ATOM 568 CA LEU A 81 15.567 15.861 -13.584 1.00 0.00 C ATOM 569 C LEU A 81 15.835 14.754 -14.620 1.00 0.00 C ATOM 570 O LEU A 81 15.715 13.572 -14.300 1.00 0.00 O ATOM 571 CB LEU A 81 14.161 16.466 -13.756 1.00 0.00 C ATOM 572 CG LEU A 81 13.016 15.434 -13.736 1.00 0.00 C ATOM 573 CD1 LEU A 81 12.957 14.672 -12.413 1.00 0.00 C ATOM 574 CD2 LEU A 81 11.668 16.122 -13.945 1.00 0.00 C ATOM 575 H LEU A 81 16.240 17.883 -13.952 1.00 0.00 H ATOM 576 N GLY A 82 16.238 15.118 -15.842 1.00 0.00 N ATOM 577 CA GLY A 82 16.675 14.155 -16.860 1.00 0.00 C ATOM 578 C GLY A 82 17.954 13.431 -16.437 1.00 0.00 C ATOM 579 O GLY A 82 18.054 12.213 -16.586 1.00 0.00 O ATOM 580 H GLY A 82 16.242 16.130 -16.082 1.00 0.00 H ATOM 581 N GLU A 83 18.893 14.145 -15.808 1.00 0.00 N ATOM 582 CA GLU A 83 20.090 13.557 -15.218 1.00 0.00 C ATOM 583 C GLU A 83 19.765 12.624 -14.027 1.00 0.00 C ATOM 584 O GLU A 83 20.376 11.561 -13.895 1.00 0.00 O ATOM 585 CB GLU A 83 20.973 14.749 -14.844 1.00 0.00 C ATOM 586 CG GLU A 83 22.123 14.456 -13.894 1.00 0.00 C ATOM 587 CD GLU A 83 23.164 13.448 -14.430 1.00 0.00 C ATOM 588 OE1 GLU A 83 23.372 13.354 -15.665 1.00 0.00 O ATOM 589 OE2 GLU A 83 23.816 12.759 -13.607 1.00 0.00 O ATOM 590 H GLU A 83 18.763 15.174 -15.736 1.00 0.00 H ATOM 591 N LEU A 84 18.773 12.975 -13.197 1.00 0.00 N ATOM 592 CA LEU A 84 18.316 12.187 -12.045 1.00 0.00 C ATOM 593 C LEU A 84 17.663 10.859 -12.468 1.00 0.00 C ATOM 594 O LEU A 84 17.966 9.811 -11.894 1.00 0.00 O ATOM 595 CB LEU A 84 17.345 13.052 -11.212 1.00 0.00 C ATOM 596 CG LEU A 84 16.705 12.363 -9.990 1.00 0.00 C ATOM 597 CD1 LEU A 84 17.732 11.995 -8.922 1.00 0.00 C ATOM 598 CD2 LEU A 84 15.677 13.298 -9.349 1.00 0.00 C ATOM 599 H LEU A 84 18.289 13.876 -13.383 1.00 0.00 H ATOM 600 N LEU A 85 16.780 10.896 -13.474 1.00 0.00 N ATOM 601 CA LEU A 85 16.070 9.713 -13.986 1.00 0.00 C ATOM 602 C LEU A 85 16.901 8.894 -14.992 1.00 0.00 C ATOM 603 O LEU A 85 16.622 7.708 -15.182 1.00 0.00 O ATOM 604 CB LEU A 85 14.715 10.152 -14.585 1.00 0.00 C ATOM 605 CG LEU A 85 13.541 10.126 -13.586 1.00 0.00 C ATOM 606 CD1 LEU A 85 13.769 10.998 -12.354 1.00 0.00 C ATOM 607 CD2 LEU A 85 12.268 10.608 -14.282 1.00 0.00 C ATOM 608 H LEU A 85 16.584 11.815 -13.920 1.00 0.00 H ATOM 609 N GLY A 86 17.894 9.504 -15.649 1.00 0.00 N ATOM 610 CA GLY A 86 18.723 8.877 -16.691 1.00 0.00 C ATOM 611 C GLY A 86 18.096 8.890 -18.095 1.00 0.00 C ATOM 612 O GLY A 86 18.626 8.257 -19.012 1.00 0.00 O ATOM 613 H GLY A 86 18.095 10.495 -15.405 1.00 0.00 H ATOM 614 N ARG A 87 16.961 9.588 -18.264 1.00 0.00 N ATOM 615 CA ARG A 87 16.231 9.781 -19.532 1.00 0.00 C ATOM 616 C ARG A 87 15.565 11.147 -19.570 1.00 0.00 C ATOM 617 O ARG A 87 15.114 11.652 -18.545 1.00 0.00 O ATOM 618 CB ARG A 87 15.196 8.662 -19.826 1.00 0.00 C ATOM 619 CG ARG A 87 14.216 8.311 -18.688 1.00 0.00 C ATOM 620 CD ARG A 87 14.808 7.358 -17.638 1.00 0.00 C ATOM 621 NE ARG A 87 14.525 5.935 -17.898 1.00 0.00 N ATOM 622 CZ ARG A 87 14.849 4.945 -17.083 1.00 0.00 C ATOM 623 NH1 ARG A 87 15.488 5.125 -15.965 1.00 0.00 N ATOM 624 NH2 ARG A 87 14.539 3.713 -17.347 1.00 0.00 N ATOM 625 HE ARG A 87 14.037 5.693 -18.784 1.00 0.00 H ATOM 626 HH12 ARG A 87 15.718 4.311 -15.361 1.00 0.00 H ATOM 627 HH11 ARG A 87 15.769 6.083 -15.675 1.00 0.00 H ATOM 628 HH22 ARG A 87 14.808 2.956 -16.686 1.00 0.00 H ATOM 629 HH21 ARG A 87 14.022 3.482 -18.219 1.00 0.00 H ATOM 630 H ARG A 87 16.557 10.037 -17.418 1.00 0.00 H ATOM 631 N GLN A 88 15.478 11.724 -20.766 1.00 0.00 N ATOM 632 CA GLN A 88 14.971 13.085 -20.975 1.00 0.00 C ATOM 633 C GLN A 88 13.495 13.130 -21.384 1.00 0.00 C ATOM 634 O GLN A 88 12.990 14.199 -21.719 1.00 0.00 O ATOM 635 CB GLN A 88 15.903 13.867 -21.915 1.00 0.00 C ATOM 636 CG GLN A 88 17.269 14.040 -21.236 1.00 0.00 C ATOM 637 CD GLN A 88 18.316 14.676 -22.149 1.00 0.00 C ATOM 638 OE1 GLN A 88 18.700 15.826 -21.991 1.00 0.00 O ATOM 639 NE2 GLN A 88 18.826 13.965 -23.133 1.00 0.00 N ATOM 640 HE22 GLN A 88 18.512 12.985 -23.283 1.00 0.00 H ATOM 641 HE21 GLN A 88 19.543 14.383 -23.760 1.00 0.00 H ATOM 642 H GLN A 88 15.786 11.181 -21.598 1.00 0.00 H ATOM 643 N SER A 89 12.779 12.005 -21.317 1.00 0.00 N ATOM 644 CA SER A 89 11.312 12.009 -21.479 1.00 0.00 C ATOM 645 C SER A 89 10.571 10.873 -20.763 1.00 0.00 C ATOM 646 O SER A 89 11.092 9.766 -20.594 1.00 0.00 O ATOM 647 CB SER A 89 10.918 12.057 -22.962 1.00 0.00 C ATOM 648 OG SER A 89 11.394 10.917 -23.667 1.00 0.00 O ATOM 649 HG SER A 89 11.123 10.981 -24.617 1.00 0.00 H ATOM 650 H SER A 89 13.267 11.103 -21.146 1.00 0.00 H ATOM 651 N PHE A 90 9.342 11.178 -20.332 1.00 0.00 N ATOM 652 CA PHE A 90 8.347 10.269 -19.739 1.00 0.00 C ATOM 653 C PHE A 90 6.948 10.919 -19.794 1.00 0.00 C ATOM 654 O PHE A 90 6.819 12.071 -20.209 1.00 0.00 O ATOM 655 CB PHE A 90 8.743 9.912 -18.292 1.00 0.00 C ATOM 656 CG PHE A 90 8.799 11.056 -17.296 1.00 0.00 C ATOM 657 CD1 PHE A 90 9.995 11.781 -17.126 1.00 0.00 C ATOM 658 CD2 PHE A 90 7.682 11.354 -16.490 1.00 0.00 C ATOM 659 CE1 PHE A 90 10.076 12.792 -16.152 1.00 0.00 C ATOM 660 CE2 PHE A 90 7.764 12.367 -15.519 1.00 0.00 C ATOM 661 CZ PHE A 90 8.964 13.078 -15.343 1.00 0.00 C ATOM 662 H PHE A 90 9.056 12.173 -20.427 1.00 0.00 H ATOM 663 N SER A 91 5.890 10.221 -19.372 1.00 0.00 N ATOM 664 CA SER A 91 4.537 10.793 -19.276 1.00 0.00 C ATOM 665 C SER A 91 3.791 10.327 -18.024 1.00 0.00 C ATOM 666 O SER A 91 4.198 9.370 -17.362 1.00 0.00 O ATOM 667 CB SER A 91 3.738 10.461 -20.541 1.00 0.00 C ATOM 668 OG SER A 91 3.169 9.165 -20.462 1.00 0.00 O ATOM 669 HG SER A 91 2.660 8.978 -21.290 1.00 0.00 H ATOM 670 H SER A 91 6.029 9.227 -19.099 1.00 0.00 H ATOM 671 N VAL A 92 2.654 10.961 -17.720 1.00 0.00 N ATOM 672 CA VAL A 92 1.742 10.494 -16.653 1.00 0.00 C ATOM 673 C VAL A 92 0.977 9.206 -17.020 1.00 0.00 C ATOM 674 O VAL A 92 0.341 8.603 -16.154 1.00 0.00 O ATOM 675 CB VAL A 92 0.781 11.604 -16.179 1.00 0.00 C ATOM 676 CG1 VAL A 92 1.556 12.827 -15.674 1.00 0.00 C ATOM 677 CG2 VAL A 92 -0.185 12.054 -17.277 1.00 0.00 C ATOM 678 H VAL A 92 2.401 11.816 -18.255 1.00 0.00 H ATOM 679 N LYS A 93 1.056 8.757 -18.286 1.00 0.00 N ATOM 680 CA LYS A 93 0.531 7.463 -18.768 1.00 0.00 C ATOM 681 C LYS A 93 1.605 6.360 -18.779 1.00 0.00 C ATOM 682 O LYS A 93 1.279 5.183 -18.618 1.00 0.00 O ATOM 683 CB LYS A 93 -0.121 7.687 -20.146 1.00 0.00 C ATOM 684 CG LYS A 93 -0.880 6.448 -20.654 1.00 0.00 C ATOM 685 CD LYS A 93 -1.646 6.693 -21.964 1.00 0.00 C ATOM 686 CE LYS A 93 -2.843 7.638 -21.775 1.00 0.00 C ATOM 687 NZ LYS A 93 -3.638 7.774 -23.027 1.00 0.00 N ATOM 688 HZ1 LYS A 93 -3.033 8.157 -23.781 1.00 0.00 H ATOM 689 HZ2 LYS A 93 -3.998 6.840 -23.311 1.00 0.00 H ATOM 690 HZ3 LYS A 93 -4.437 8.419 -22.861 1.00 0.00 H ATOM 691 H LYS A 93 1.525 9.371 -18.982 1.00 0.00 H ATOM 692 N ASP A 94 2.879 6.738 -18.898 1.00 0.00 N ATOM 693 CA ASP A 94 4.056 5.860 -18.866 1.00 0.00 C ATOM 694 C ASP A 94 5.074 6.287 -17.773 1.00 0.00 C ATOM 695 O ASP A 94 6.178 6.744 -18.094 1.00 0.00 O ATOM 696 CB ASP A 94 4.658 5.816 -20.282 1.00 0.00 C ATOM 697 CG ASP A 94 5.832 4.827 -20.409 1.00 0.00 C ATOM 698 OD1 ASP A 94 5.777 3.731 -19.800 1.00 0.00 O ATOM 699 OD2 ASP A 94 6.792 5.117 -21.165 1.00 0.00 O ATOM 700 H ASP A 94 3.056 7.755 -19.026 1.00 0.00 H ATOM 701 N PRO A 95 4.723 6.166 -16.472 1.00 0.00 N ATOM 702 CA PRO A 95 5.556 6.607 -15.346 1.00 0.00 C ATOM 703 C PRO A 95 6.673 5.622 -14.946 1.00 0.00 C ATOM 704 O PRO A 95 7.355 5.851 -13.949 1.00 0.00 O ATOM 705 CB PRO A 95 4.565 6.849 -14.201 1.00 0.00 C ATOM 706 CG PRO A 95 3.514 5.770 -14.449 1.00 0.00 C ATOM 707 CD PRO A 95 3.418 5.749 -15.972 1.00 0.00 C ATOM 708 N SER A 96 6.899 4.535 -15.694 1.00 0.00 N ATOM 709 CA SER A 96 7.932 3.515 -15.416 1.00 0.00 C ATOM 710 C SER A 96 9.339 4.062 -15.088 1.00 0.00 C ATOM 711 O SER A 96 9.985 3.486 -14.211 1.00 0.00 O ATOM 712 CB SER A 96 8.018 2.520 -16.580 1.00 0.00 C ATOM 713 OG SER A 96 6.756 1.903 -16.780 1.00 0.00 O ATOM 714 HG SER A 96 6.819 1.262 -17.532 1.00 0.00 H ATOM 715 H SER A 96 6.302 4.398 -16.535 1.00 0.00 H ATOM 716 N PRO A 97 9.818 5.186 -15.669 1.00 0.00 N ATOM 717 CA PRO A 97 11.080 5.822 -15.269 1.00 0.00 C ATOM 718 C PRO A 97 11.183 6.240 -13.791 1.00 0.00 C ATOM 719 O PRO A 97 12.292 6.262 -13.258 1.00 0.00 O ATOM 720 CB PRO A 97 11.226 7.027 -16.204 1.00 0.00 C ATOM 721 CG PRO A 97 10.571 6.513 -17.482 1.00 0.00 C ATOM 722 CD PRO A 97 9.352 5.802 -16.908 1.00 0.00 C ATOM 723 N LEU A 98 10.064 6.516 -13.102 1.00 0.00 N ATOM 724 CA LEU A 98 10.045 6.714 -11.643 1.00 0.00 C ATOM 725 C LEU A 98 10.295 5.382 -10.928 1.00 0.00 C ATOM 726 O LEU A 98 11.164 5.270 -10.066 1.00 0.00 O ATOM 727 CB LEU A 98 8.686 7.271 -11.166 1.00 0.00 C ATOM 728 CG LEU A 98 8.409 8.766 -11.398 1.00 0.00 C ATOM 729 CD1 LEU A 98 8.310 9.165 -12.871 1.00 0.00 C ATOM 730 CD2 LEU A 98 7.076 9.092 -10.719 1.00 0.00 C ATOM 731 H LEU A 98 9.168 6.594 -13.624 1.00 0.00 H ATOM 732 N TYR A 99 9.550 4.343 -11.299 1.00 0.00 N ATOM 733 CA TYR A 99 9.632 3.051 -10.622 1.00 0.00 C ATOM 734 C TYR A 99 10.983 2.359 -10.837 1.00 0.00 C ATOM 735 O TYR A 99 11.478 1.697 -9.932 1.00 0.00 O ATOM 736 CB TYR A 99 8.425 2.188 -11.008 1.00 0.00 C ATOM 737 CG TYR A 99 7.099 2.814 -10.604 1.00 0.00 C ATOM 738 CD1 TYR A 99 6.729 2.846 -9.244 1.00 0.00 C ATOM 739 CD2 TYR A 99 6.252 3.394 -11.570 1.00 0.00 C ATOM 740 CE1 TYR A 99 5.515 3.440 -8.847 1.00 0.00 C ATOM 741 CE2 TYR A 99 5.039 3.992 -11.177 1.00 0.00 C ATOM 742 CZ TYR A 99 4.665 4.016 -9.816 1.00 0.00 C ATOM 743 OH TYR A 99 3.485 4.592 -9.452 1.00 0.00 O ATOM 744 HH TYR A 99 3.375 4.525 -8.470 1.00 0.00 H ATOM 745 H TYR A 99 8.890 4.454 -12.095 1.00 0.00 H ATOM 746 N ASP A 100 11.650 2.603 -11.966 1.00 0.00 N ATOM 747 CA ASP A 100 13.041 2.195 -12.207 1.00 0.00 C ATOM 748 C ASP A 100 14.044 2.916 -11.279 1.00 0.00 C ATOM 749 O ASP A 100 15.074 2.364 -10.892 1.00 0.00 O ATOM 750 CB ASP A 100 13.375 2.495 -13.670 1.00 0.00 C ATOM 751 CG ASP A 100 14.705 1.875 -14.128 1.00 0.00 C ATOM 752 OD1 ASP A 100 15.039 0.742 -13.704 1.00 0.00 O ATOM 753 OD2 ASP A 100 15.405 2.521 -14.944 1.00 0.00 O ATOM 754 H ASP A 100 11.154 3.114 -12.724 1.00 0.00 H ATOM 755 N MET A 101 13.727 4.156 -10.899 1.00 0.00 N ATOM 756 CA MET A 101 14.445 4.937 -9.880 1.00 0.00 C ATOM 757 C MET A 101 14.201 4.387 -8.457 1.00 0.00 C ATOM 758 O MET A 101 15.113 4.380 -7.630 1.00 0.00 O ATOM 759 CB MET A 101 14.072 6.431 -10.064 1.00 0.00 C ATOM 760 CG MET A 101 13.465 7.163 -8.858 1.00 0.00 C ATOM 761 SD MET A 101 12.652 8.729 -9.293 1.00 0.00 S ATOM 762 CE MET A 101 11.188 8.608 -8.224 1.00 0.00 C ATOM 763 H MET A 101 12.909 4.604 -11.359 1.00 0.00 H ATOM 764 N LEU A 102 12.987 3.891 -8.175 1.00 0.00 N ATOM 765 CA LEU A 102 12.558 3.403 -6.854 1.00 0.00 C ATOM 766 C LEU A 102 12.968 1.952 -6.574 1.00 0.00 C ATOM 767 O LEU A 102 13.412 1.670 -5.464 1.00 0.00 O ATOM 768 CB LEU A 102 11.032 3.558 -6.709 1.00 0.00 C ATOM 769 CG LEU A 102 10.516 5.002 -6.807 1.00 0.00 C ATOM 770 CD1 LEU A 102 9.004 5.020 -6.992 1.00 0.00 C ATOM 771 CD2 LEU A 102 10.903 5.802 -5.571 1.00 0.00 C ATOM 772 H LEU A 102 12.295 3.848 -8.950 1.00 0.00 H ATOM 773 N ARG A 103 12.888 1.052 -7.568 1.00 0.00 N ATOM 774 CA ARG A 103 13.215 -0.392 -7.455 1.00 0.00 C ATOM 775 C ARG A 103 14.636 -0.663 -6.959 1.00 0.00 C ATOM 776 O ARG A 103 14.900 -1.666 -6.296 1.00 0.00 O ATOM 777 CB ARG A 103 12.924 -1.101 -8.797 1.00 0.00 C ATOM 778 CG ARG A 103 13.757 -0.692 -10.024 1.00 0.00 C ATOM 779 CD ARG A 103 15.124 -1.370 -10.201 1.00 0.00 C ATOM 780 NE ARG A 103 15.746 -0.941 -11.467 1.00 0.00 N ATOM 781 CZ ARG A 103 16.911 -1.303 -11.964 1.00 0.00 C ATOM 782 NH1 ARG A 103 17.714 -2.137 -11.364 1.00 0.00 N ATOM 783 NH2 ARG A 103 17.271 -0.802 -13.106 1.00 0.00 N ATOM 784 HE ARG A 103 15.196 -0.269 -12.039 1.00 0.00 H ATOM 785 HH12 ARG A 103 18.623 -2.389 -11.801 1.00 0.00 H ATOM 786 HH11 ARG A 103 17.445 -2.550 -10.448 1.00 0.00 H ATOM 787 HH22 ARG A 103 18.185 -1.068 -13.525 1.00 0.00 H ATOM 788 HH21 ARG A 103 16.646 -0.135 -13.602 1.00 0.00 H ATOM 789 H ARG A 103 12.570 1.396 -8.496 1.00 0.00 H ATOM 790 N LYS A 104 15.538 0.271 -7.274 1.00 0.00 N ATOM 791 CA LYS A 104 16.942 0.309 -6.838 1.00 0.00 C ATOM 792 C LYS A 104 17.085 0.605 -5.336 1.00 0.00 C ATOM 793 O LYS A 104 18.043 0.140 -4.717 1.00 0.00 O ATOM 794 CB LYS A 104 17.658 1.338 -7.730 1.00 0.00 C ATOM 795 CG LYS A 104 19.168 1.447 -7.462 1.00 0.00 C ATOM 796 CD LYS A 104 19.905 2.242 -8.552 1.00 0.00 C ATOM 797 CE LYS A 104 19.304 3.639 -8.778 1.00 0.00 C ATOM 798 NZ LYS A 104 20.121 4.436 -9.735 1.00 0.00 N ATOM 799 HZ1 LYS A 104 21.084 4.548 -9.358 1.00 0.00 H ATOM 800 HZ2 LYS A 104 20.161 3.942 -10.649 1.00 0.00 H ATOM 801 HZ3 LYS A 104 19.687 5.372 -9.864 1.00 0.00 H ATOM 802 H LYS A 104 15.216 1.047 -7.887 1.00 0.00 H ATOM 803 N ASN A 105 16.128 1.330 -4.742 1.00 0.00 N ATOM 804 CA ASN A 105 16.089 1.606 -3.299 1.00 0.00 C ATOM 805 C ASN A 105 15.242 0.583 -2.509 1.00 0.00 C ATOM 806 O ASN A 105 15.785 -0.118 -1.653 1.00 0.00 O ATOM 807 CB ASN A 105 15.646 3.061 -3.076 1.00 0.00 C ATOM 808 CG ASN A 105 15.843 3.495 -1.631 1.00 0.00 C ATOM 809 OD1 ASN A 105 16.820 4.136 -1.278 1.00 0.00 O ATOM 810 ND2 ASN A 105 14.928 3.166 -0.747 1.00 0.00 N ATOM 811 HD22 ASN A 105 14.093 2.620 -1.041 1.00 0.00 H ATOM 812 HD21 ASN A 105 15.039 3.452 0.247 1.00 0.00 H ATOM 813 H ASN A 105 15.369 1.720 -5.336 1.00 0.00 H ATOM 814 N LEU A 106 13.929 0.501 -2.778 1.00 0.00 N ATOM 815 CA LEU A 106 13.003 -0.470 -2.167 1.00 0.00 C ATOM 816 C LEU A 106 12.267 -1.327 -3.211 1.00 0.00 C ATOM 817 O LEU A 106 11.964 -0.860 -4.308 1.00 0.00 O ATOM 818 CB LEU A 106 12.019 0.227 -1.194 1.00 0.00 C ATOM 819 CG LEU A 106 10.797 0.951 -1.809 1.00 0.00 C ATOM 820 CD1 LEU A 106 9.838 1.376 -0.699 1.00 0.00 C ATOM 821 CD2 LEU A 106 11.163 2.207 -2.605 1.00 0.00 C ATOM 822 H LEU A 106 13.536 1.172 -3.469 1.00 0.00 H ATOM 823 N VAL A 107 11.899 -2.558 -2.842 1.00 0.00 N ATOM 824 CA VAL A 107 11.006 -3.401 -3.658 1.00 0.00 C ATOM 825 C VAL A 107 9.582 -2.834 -3.581 1.00 0.00 C ATOM 826 O VAL A 107 8.989 -2.767 -2.502 1.00 0.00 O ATOM 827 CB VAL A 107 11.056 -4.882 -3.224 1.00 0.00 C ATOM 828 CG1 VAL A 107 10.141 -5.754 -4.094 1.00 0.00 C ATOM 829 CG2 VAL A 107 12.479 -5.446 -3.342 1.00 0.00 C ATOM 830 H VAL A 107 12.257 -2.937 -1.942 1.00 0.00 H ATOM 831 N THR A 108 9.043 -2.401 -4.722 1.00 0.00 N ATOM 832 CA THR A 108 7.698 -1.809 -4.849 1.00 0.00 C ATOM 833 C THR A 108 7.086 -2.081 -6.235 1.00 0.00 C ATOM 834 O THR A 108 7.659 -2.810 -7.052 1.00 0.00 O ATOM 835 CB THR A 108 7.736 -0.309 -4.481 1.00 0.00 C ATOM 836 OG1 THR A 108 6.422 0.183 -4.307 1.00 0.00 O ATOM 837 CG2 THR A 108 8.458 0.598 -5.479 1.00 0.00 C ATOM 838 HG1 THR A 108 6.459 1.144 -4.072 1.00 0.00 H ATOM 839 H THR A 108 9.614 -2.487 -5.587 1.00 0.00 H ATOM 840 N LEU A 109 5.896 -1.534 -6.484 1.00 0.00 N ATOM 841 CA LEU A 109 5.132 -1.679 -7.731 1.00 0.00 C ATOM 842 C LEU A 109 5.857 -1.065 -8.949 1.00 0.00 C ATOM 843 O LEU A 109 6.740 -0.217 -8.806 1.00 0.00 O ATOM 844 CB LEU A 109 3.735 -1.046 -7.552 1.00 0.00 C ATOM 845 CG LEU A 109 2.873 -1.641 -6.420 1.00 0.00 C ATOM 846 CD1 LEU A 109 1.536 -0.901 -6.352 1.00 0.00 C ATOM 847 CD2 LEU A 109 2.582 -3.130 -6.622 1.00 0.00 C ATOM 848 H LEU A 109 5.472 -0.955 -5.731 1.00 0.00 H ATOM 849 N ALA A 110 5.458 -1.486 -10.152 1.00 0.00 N ATOM 850 CA ALA A 110 5.908 -0.938 -11.437 1.00 0.00 C ATOM 851 C ALA A 110 4.853 -1.133 -12.544 1.00 0.00 C ATOM 852 O ALA A 110 3.806 -1.750 -12.321 1.00 0.00 O ATOM 853 CB ALA A 110 7.221 -1.616 -11.838 1.00 0.00 C ATOM 854 H ALA A 110 4.772 -2.267 -10.181 1.00 0.00 H ATOM 855 N THR A 111 5.129 -0.604 -13.743 1.00 0.00 N ATOM 856 CA THR A 111 4.192 -0.631 -14.878 1.00 0.00 C ATOM 857 C THR A 111 4.876 -0.579 -16.244 1.00 0.00 C ATOM 858 O THR A 111 5.735 -1.419 -16.551 1.00 0.00 O ATOM 859 CB THR A 111 3.190 0.513 -14.713 1.00 0.00 C ATOM 860 OG1 THR A 111 2.101 0.314 -15.591 1.00 0.00 O ATOM 861 CG2 THR A 111 3.757 1.915 -14.957 1.00 0.00 C ATOM 862 HG1 THR A 111 1.453 1.055 -15.484 1.00 0.00 H ATOM 863 H THR A 111 6.055 -0.150 -13.879 1.00 0.00 H TER 864 THR A 111 HETATM 865 N UNN A 1 -1.325 13.954 -12.499 1.00 -0.36 N HETATM 866 C6 UNN A 1 -0.861 15.094 -12.844 1.00 0.13 C HETATM 867 CG3 UNN A 1 -1.001 15.563 -14.263 1.00 0.06 C HETATM 868 CD5 UNN A 1 -1.996 14.956 -15.046 1.00 -0.05 C HETATM 869 CE5 UNN A 1 -2.254 15.375 -16.347 1.00 -0.03 C HETATM 870 CZ3 UNN A 1 -1.509 16.406 -16.905 1.00 0.09 C HETATM 871 CE6 UNN A 1 -0.482 16.976 -16.170 1.00 0.01 C HETATM 872 CD6 UNN A 1 -0.208 16.559 -14.864 1.00 0.11 C HETATM 873 O6 UNN A 1 0.871 17.101 -14.189 1.00 -0.31 O HETATM 874 C9 UNN A 1 2.014 17.743 -14.810 1.00 0.08 C HETATM 875 CM2 UNN A 1 2.842 16.703 -15.592 1.00 -0.03 C HETATM 876 H15 UNN A 1 3.706 17.198 -16.059 1.00 0.03 H HETATM 877 H16 UNN A 1 2.215 16.247 -16.372 1.00 0.03 H HETATM 878 H17 UNN A 1 3.196 15.922 -14.902 1.00 0.03 H HETATM 879 CM3 UNN A 1 2.851 18.375 -13.688 1.00 -0.03 C HETATM 880 H18 UNN A 1 2.240 19.112 -13.146 1.00 0.03 H HETATM 881 H19 UNN A 1 3.729 18.875 -14.123 1.00 0.03 H HETATM 882 H20 UNN A 1 3.183 17.591 -12.992 1.00 0.03 H HETATM 883 H30 UNN A 1 1.671 18.526 -15.502 1.00 0.07 H HETATM 884 H10 UNN A 1 0.120 17.760 -16.616 1.00 0.05 H HETATM 885 O3 UNN A 1 -1.741 16.887 -18.177 1.00 -0.32 O HETATM 886 CM1 UNN A 1 -2.970 16.637 -18.899 1.00 0.06 C HETATM 887 H12 UNN A 1 -2.920 17.120 -19.886 1.00 0.06 H HETATM 888 H13 UNN A 1 -3.818 17.048 -18.332 1.00 0.06 H HETATM 889 H14 UNN A 1 -3.106 15.553 -19.028 1.00 0.06 H HETATM 890 H9 UNN A 1 -3.036 14.897 -16.925 1.00 0.05 H HETATM 891 H5 UNN A 1 -2.576 14.142 -14.627 1.00 0.06 H HETATM 892 N3 UNN A 1 -0.028 15.694 -11.858 1.00 -0.16 N HETATM 893 C5 UNN A 1 0.185 16.963 -11.438 1.00 0.31 C HETATM 894 N2 UNN A 1 -0.732 17.937 -11.715 1.00 -0.23 N HETATM 895 C3 UNN A 1 -0.423 19.342 -11.356 1.00 0.06 C HETATM 896 C2 UNN A 1 -1.330 20.382 -12.040 1.00 0.05 C HETATM 897 N1 UNN A 1 -2.744 20.045 -11.879 1.00 -0.28 N HETATM 898 C1 UNN A 1 -3.191 18.783 -11.884 1.00 0.20 C HETATM 899 O1 UNN A 1 -4.383 18.587 -11.734 1.00 -0.39 O HETATM 900 C4 UNN A 1 -2.167 17.663 -12.058 1.00 0.12 C HETATM 901 H26 UNN A 1 -2.195 17.361 -13.115 1.00 0.08 H HETATM 902 H27 UNN A 1 -2.496 16.823 -11.428 1.00 0.08 H HETATM 903 H21 UNN A 1 -3.404 20.787 -11.760 1.00 0.19 H HETATM 904 H22 UNN A 1 -1.144 21.369 -11.592 1.00 0.05 H HETATM 905 H23 UNN A 1 -1.090 20.416 -13.113 1.00 0.05 H HETATM 906 H24 UNN A 1 -0.532 19.452 -10.267 1.00 0.05 H HETATM 907 H25 UNN A 1 0.618 19.550 -11.643 1.00 0.05 H HETATM 908 O5 UNN A 1 1.163 17.222 -10.757 1.00 -0.39 O HETATM 909 C8 UNN A 1 0.387 14.587 -10.980 1.00 0.12 C HETATM 910 CG1 UNN A 1 1.795 14.063 -11.285 1.00 -0.01 C HETATM 911 CD1 UNN A 1 2.430 14.317 -12.507 1.00 -0.06 C HETATM 912 CE1 UNN A 1 3.691 13.790 -12.772 1.00 -0.05 C HETATM 913 CZ1 UNN A 1 4.324 12.997 -11.822 1.00 0.03 C HETATM 914 CE2 UNN A 1 3.708 12.741 -10.601 1.00 -0.05 C HETATM 915 CD2 UNN A 1 2.455 13.287 -10.328 1.00 -0.06 C HETATM 916 H2 UNN A 1 1.989 13.108 -9.366 1.00 0.06 H HETATM 917 H7 UNN A 1 4.202 12.118 -9.864 1.00 0.06 H HETATM 918 CL1 UNN A 1 5.869 12.319 -12.182 1.00 -0.08 CL HETATM 919 H6 UNN A 1 4.178 13.998 -13.718 1.00 0.06 H HETATM 920 H1 UNN A 1 1.936 14.929 -13.253 1.00 0.06 H HETATM 921 C7 UNN A 1 -0.766 13.558 -11.185 1.00 0.06 C HETATM 922 CG2 UNN A 1 -0.414 12.073 -11.100 1.00 -0.03 C HETATM 923 CD3 UNN A 1 0.366 11.452 -12.081 1.00 -0.05 C HETATM 924 CE3 UNN A 1 0.670 10.096 -11.988 1.00 0.03 C HETATM 925 CZ2 UNN A 1 0.156 9.334 -10.943 1.00 -0.05 C HETATM 926 CE4 UNN A 1 -0.638 9.938 -9.970 1.00 -0.07 C HETATM 927 CD4 UNN A 1 -0.910 11.304 -10.043 1.00 -0.06 C HETATM 928 H4 UNN A 1 -1.512 11.774 -9.273 1.00 0.06 H HETATM 929 H8 UNN A 1 -1.044 9.347 -9.157 1.00 0.06 H HETATM 930 H11 UNN A 1 0.373 8.273 -10.886 1.00 0.06 H HETATM 931 CL2 UNN A 1 1.703 9.357 -13.160 1.00 -0.07 CL HETATM 932 H3 UNN A 1 0.737 12.030 -12.920 1.00 0.06 H HETATM 933 H28 UNN A 1 -1.523 13.736 -10.407 1.00 0.05 H HETATM 934 H29 UNN A 1 0.388 14.926 -9.934 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
2n14
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
MdmX
Ligand Name
49H
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=4.7uM
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
3
0
Cl
2
N
4
O
4
Molecular Weight
581.490
Exact Mass
580.164
No. of atoms
70
No. of bonds
74
Polar Surface Area
83.47
LOGP Value
5.20 (
Computed with XLOGP3
)
5.53 (
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)c1cccc(c1)Cl
InChI String
InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)11-12-24(25)29-34-27(20-5-4-6-22(32)15-20)28(19-7-9-21(31)10-8-19)36(29)30(38)35-14-13-33-26(37)17-35/h4-12,15-16,18,27-28H,13-14,17H2,1-3H3,(H,33,37)/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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