Browse entries in the PDBbind-CN Database
HEADER 6K5R_COMPLEX COMPND 6K5R_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 77 ASP HIS ILE ASN LEU LYS VAL ALA GLY GLN ASP GLY SER SEQRES 2 A 77 VAL VAL GLN PHE LYS ILE LYS ARG HIS THR PRO LEU SER SEQRES 3 A 77 LYS LEU MET LYS ALA TYR CYS GLU ARG GLN GLY LEU SER SEQRES 4 A 77 MET ARG GLN ILE ARG PHE ARG PHE ASP GLY GLN PRO ILE SEQRES 5 A 77 ASN GLU THR ASP THR PRO ALA GLN LEU GLU MET GLU ASP SEQRES 6 A 77 GLU ASP THR ILE ASP VAL PHE GLN GLN GLN THR GLY HET ASP A 78 166 ATOM 1 N ASP A 16 10.536 15.447 0.348 1.00 10.00 N ATOM 2 CA ASP A 16 9.702 14.943 1.432 1.00 10.00 C ATOM 3 C ASP A 16 8.790 13.829 0.922 1.00 10.00 C ATOM 4 O ASP A 16 8.940 13.363 -0.209 1.00 10.00 O ATOM 5 CB ASP A 16 8.863 16.075 2.030 1.00 10.00 C ATOM 6 CG ASP A 16 8.636 15.909 3.520 1.00 10.00 C ATOM 7 OD1 ASP A 16 8.094 14.863 3.940 1.00 10.00 O ATOM 8 OD2 ASP A 16 8.995 16.827 4.283 1.00 10.00 O ATOM 9 HN3 ASP A 16 9.929 15.823 -0.409 1.00 0.00 H ATOM 10 HN2 ASP A 16 11.120 14.673 -0.027 1.00 0.00 H ATOM 11 HN1 ASP A 16 11.151 16.204 0.709 1.00 0.00 H ATOM 12 N HIS A 17 7.854 13.406 1.752 1.00 10.00 N ATOM 13 CA HIS A 17 6.920 12.353 1.381 1.00 10.00 C ATOM 14 C HIS A 17 5.582 12.956 0.981 1.00 10.00 C ATOM 15 O HIS A 17 5.215 14.034 1.449 1.00 10.00 O ATOM 16 CB HIS A 17 6.700 11.381 2.544 1.00 10.00 C ATOM 17 CG HIS A 17 7.890 10.541 2.894 1.00 10.00 C ATOM 18 ND1 HIS A 17 8.853 10.993 3.770 1.00 10.00 N ATOM 19 CD2 HIS A 17 8.215 9.288 2.488 1.00 10.00 C ATOM 20 CE1 HIS A 17 9.732 10.010 3.879 1.00 10.00 C ATOM 21 NE2 HIS A 17 9.385 8.961 3.124 1.00 10.00 N ATOM 22 H HIS A 17 7.782 13.837 2.696 1.00 0.00 H ATOM 23 N ILE A 18 4.862 12.262 0.121 1.00 10.00 N ATOM 24 CA ILE A 18 3.557 12.713 -0.318 1.00 10.00 C ATOM 25 C ILE A 18 2.492 11.861 0.368 1.00 10.00 C ATOM 26 O ILE A 18 2.516 10.629 0.288 1.00 10.00 O ATOM 27 CB ILE A 18 3.420 12.658 -1.863 1.00 10.00 C ATOM 28 CG1 ILE A 18 2.044 13.161 -2.309 1.00 10.00 C ATOM 29 CG2 ILE A 18 3.672 11.252 -2.393 1.00 10.00 C ATOM 30 CD1 ILE A 18 1.930 13.336 -3.808 1.00 10.00 C ATOM 31 H ILE A 18 5.241 11.368 -0.252 1.00 0.00 H ATOM 32 N ASN A 19 1.582 12.509 1.077 1.00 10.00 N ATOM 33 CA ASN A 19 0.542 11.793 1.800 1.00 10.00 C ATOM 34 C ASN A 19 -0.696 11.609 0.940 1.00 10.00 C ATOM 35 O ASN A 19 -1.432 12.558 0.667 1.00 10.00 O ATOM 36 CB ASN A 19 0.179 12.522 3.098 1.00 10.00 C ATOM 37 CG ASN A 19 1.171 12.256 4.215 1.00 10.00 C ATOM 38 OD1 ASN A 19 1.034 11.288 4.968 1.00 10.00 O ATOM 39 ND2 ASN A 19 2.167 13.119 4.342 1.00 10.00 N ATOM 40 HD22 ASN A 19 2.246 13.922 3.686 1.00 0.00 H ATOM 41 HD21 ASN A 19 2.870 12.994 5.098 1.00 0.00 H ATOM 42 H ASN A 19 1.611 13.548 1.118 1.00 0.00 H ATOM 43 N LEU A 20 -0.906 10.382 0.499 1.00 10.00 N ATOM 44 CA LEU A 20 -2.055 10.044 -0.321 1.00 10.00 C ATOM 45 C LEU A 20 -3.138 9.439 0.559 1.00 10.00 C ATOM 46 O LEU A 20 -2.863 9.003 1.677 1.00 10.00 O ATOM 47 CB LEU A 20 -1.649 9.069 -1.430 1.00 10.00 C ATOM 48 CG LEU A 20 -0.494 9.542 -2.317 1.00 10.00 C ATOM 49 CD1 LEU A 20 -0.073 8.442 -3.276 1.00 10.00 C ATOM 50 CD2 LEU A 20 -0.890 10.796 -3.084 1.00 10.00 C ATOM 51 H LEU A 20 -0.227 9.634 0.747 1.00 0.00 H ATOM 52 N LYS A 21 -4.364 9.412 0.069 1.00 10.00 N ATOM 53 CA LYS A 21 -5.466 8.876 0.853 1.00 10.00 C ATOM 54 C LYS A 21 -6.260 7.839 0.068 1.00 10.00 C ATOM 55 O LYS A 21 -6.474 7.980 -1.138 1.00 10.00 O ATOM 56 CB LYS A 21 -6.393 10.003 1.314 1.00 10.00 C ATOM 57 CG LYS A 21 -5.799 10.878 2.409 1.00 10.00 C ATOM 58 CD LYS A 21 -6.723 12.035 2.763 1.00 10.00 C ATOM 59 CE LYS A 21 -6.194 12.828 3.949 1.00 10.00 C ATOM 60 NZ LYS A 21 -7.084 13.966 4.301 1.00 10.00 N ATOM 61 HZ1 LYS A 21 -7.160 14.610 3.488 1.00 0.00 H ATOM 62 HZ2 LYS A 21 -8.027 13.604 4.547 1.00 0.00 H ATOM 63 HZ3 LYS A 21 -6.685 14.478 5.114 1.00 0.00 H ATOM 64 H LYS A 21 -4.544 9.778 -0.888 1.00 0.00 H ATOM 65 N VAL A 22 -6.666 6.786 0.758 1.00 10.00 N ATOM 66 CA VAL A 22 -7.464 5.725 0.165 1.00 10.00 C ATOM 67 C VAL A 22 -8.845 5.725 0.806 1.00 10.00 C ATOM 68 O VAL A 22 -8.964 5.681 2.033 1.00 10.00 O ATOM 69 CB VAL A 22 -6.815 4.335 0.358 1.00 10.00 C ATOM 70 CG1 VAL A 22 -7.672 3.247 -0.269 1.00 10.00 C ATOM 71 CG2 VAL A 22 -5.413 4.308 -0.228 1.00 10.00 C ATOM 72 H VAL A 22 -6.405 6.714 1.762 1.00 0.00 H ATOM 73 N ALA A 23 -9.881 5.797 -0.016 1.00 10.00 N ATOM 74 CA ALA A 23 -11.243 5.814 0.483 1.00 10.00 C ATOM 75 C ALA A 23 -11.910 4.461 0.286 1.00 10.00 C ATOM 76 O ALA A 23 -12.219 4.067 -0.840 1.00 10.00 O ATOM 77 CB ALA A 23 -12.043 6.908 -0.207 1.00 10.00 C ATOM 78 H ALA A 23 -9.714 5.842 -1.042 1.00 0.00 H ATOM 79 N GLY A 24 -12.117 3.749 1.385 1.00 10.00 N ATOM 80 CA GLY A 24 -12.754 2.451 1.314 1.00 10.00 C ATOM 81 C GLY A 24 -14.241 2.569 1.047 1.00 10.00 C ATOM 82 O GLY A 24 -14.843 3.611 1.317 1.00 10.00 O ATOM 83 H GLY A 24 -11.819 4.127 2.307 1.00 0.00 H ATOM 84 N GLN A 25 -14.839 1.503 0.532 1.00 10.00 N ATOM 85 CA GLN A 25 -16.269 1.500 0.222 1.00 10.00 C ATOM 86 C GLN A 25 -17.111 1.372 1.488 1.00 10.00 C ATOM 87 O GLN A 25 -18.339 1.434 1.437 1.00 10.00 O ATOM 88 CB GLN A 25 -16.602 0.371 -0.757 1.00 10.00 C ATOM 89 CG GLN A 25 -16.098 0.630 -2.170 1.00 10.00 C ATOM 90 CD GLN A 25 -16.739 1.850 -2.806 1.00 10.00 C ATOM 91 OE1 GLN A 25 -17.915 2.144 -2.575 1.00 10.00 O ATOM 92 NE2 GLN A 25 -15.971 2.580 -3.598 1.00 10.00 N ATOM 93 HE22 GLN A 25 -14.984 2.299 -3.768 1.00 0.00 H ATOM 94 HE21 GLN A 25 -16.354 3.435 -4.050 1.00 0.00 H ATOM 95 H GLN A 25 -14.278 0.648 0.344 1.00 0.00 H ATOM 96 N ASP A 26 -16.446 1.189 2.619 1.00 10.00 N ATOM 97 CA ASP A 26 -17.132 1.073 3.900 1.00 10.00 C ATOM 98 C ASP A 26 -17.073 2.404 4.644 1.00 10.00 C ATOM 99 O ASP A 26 -17.973 2.744 5.411 1.00 10.00 O ATOM 100 CB ASP A 26 -16.502 -0.035 4.753 1.00 10.00 C ATOM 101 CG ASP A 26 -15.217 0.401 5.428 1.00 10.00 C ATOM 102 OD1 ASP A 26 -14.306 0.879 4.722 1.00 10.00 O ATOM 103 OD2 ASP A 26 -15.116 0.274 6.670 1.00 10.00 O ATOM 104 H ASP A 26 -15.408 1.127 2.592 1.00 0.00 H ATOM 105 N GLY A 27 -16.004 3.153 4.406 1.00 10.00 N ATOM 106 CA GLY A 27 -15.837 4.435 5.054 1.00 10.00 C ATOM 107 C GLY A 27 -14.461 4.600 5.671 1.00 10.00 C ATOM 108 O GLY A 27 -14.063 5.718 6.001 1.00 10.00 O ATOM 109 H GLY A 27 -15.277 2.814 3.745 1.00 0.00 H ATOM 110 N SER A 28 -13.731 3.496 5.815 1.00 10.00 N ATOM 111 CA SER A 28 -12.394 3.535 6.403 1.00 10.00 C ATOM 112 C SER A 28 -11.452 4.395 5.565 1.00 10.00 C ATOM 113 O SER A 28 -11.470 4.347 4.330 1.00 10.00 O ATOM 114 CB SER A 28 -11.825 2.120 6.560 1.00 10.00 C ATOM 115 OG SER A 28 -11.873 1.392 5.343 1.00 10.00 O ATOM 116 HG SER A 28 -12.813 1.317 5.042 1.00 0.00 H ATOM 117 H SER A 28 -14.122 2.584 5.502 1.00 0.00 H ATOM 118 N VAL A 29 -10.654 5.202 6.243 1.00 10.00 N ATOM 119 CA VAL A 29 -9.702 6.074 5.579 1.00 10.00 C ATOM 120 C VAL A 29 -8.278 5.579 5.818 1.00 10.00 C ATOM 121 O VAL A 29 -7.875 5.333 6.958 1.00 10.00 O ATOM 122 CB VAL A 29 -9.847 7.542 6.058 1.00 10.00 C ATOM 123 CG1 VAL A 29 -9.740 7.646 7.573 1.00 10.00 C ATOM 124 CG2 VAL A 29 -8.817 8.440 5.386 1.00 10.00 C ATOM 125 H VAL A 29 -10.710 5.212 7.281 1.00 0.00 H ATOM 126 N VAL A 30 -7.532 5.398 4.743 1.00 10.00 N ATOM 127 CA VAL A 30 -6.157 4.936 4.845 1.00 10.00 C ATOM 128 C VAL A 30 -5.217 5.977 4.256 1.00 10.00 C ATOM 129 O VAL A 30 -5.360 6.368 3.098 1.00 10.00 O ATOM 130 CB VAL A 30 -5.941 3.579 4.132 1.00 10.00 C ATOM 131 CG1 VAL A 30 -4.615 2.949 4.540 1.00 10.00 C ATOM 132 CG2 VAL A 30 -7.090 2.625 4.421 1.00 10.00 C ATOM 133 H VAL A 30 -7.936 5.590 3.804 1.00 0.00 H ATOM 134 N GLN A 31 -4.278 6.439 5.064 1.00 10.00 N ATOM 135 CA GLN A 31 -3.312 7.433 4.627 1.00 10.00 C ATOM 136 C GLN A 31 -2.006 6.748 4.248 1.00 10.00 C ATOM 137 O GLN A 31 -1.394 6.054 5.066 1.00 10.00 O ATOM 138 CB GLN A 31 -3.081 8.472 5.728 1.00 10.00 C ATOM 139 CG GLN A 31 -2.192 9.631 5.303 1.00 10.00 C ATOM 140 CD GLN A 31 -2.451 10.893 6.105 1.00 10.00 C ATOM 141 OE1 GLN A 31 -3.573 11.146 6.546 1.00 10.00 O ATOM 142 NE2 GLN A 31 -1.418 11.695 6.298 1.00 10.00 N ATOM 143 HE22 GLN A 31 -0.486 11.446 5.909 1.00 0.00 H ATOM 144 HE21 GLN A 31 -1.537 12.575 6.839 1.00 0.00 H ATOM 145 H GLN A 31 -4.229 6.081 6.039 1.00 0.00 H ATOM 146 N PHE A 32 -1.591 6.942 3.007 1.00 10.00 N ATOM 147 CA PHE A 32 -0.373 6.332 2.500 1.00 10.00 C ATOM 148 C PHE A 32 0.766 7.341 2.431 1.00 10.00 C ATOM 149 O PHE A 32 0.697 8.323 1.691 1.00 10.00 O ATOM 150 CB PHE A 32 -0.613 5.747 1.108 1.00 10.00 C ATOM 151 CG PHE A 32 -0.856 4.266 1.103 1.00 10.00 C ATOM 152 CD1 PHE A 32 -2.131 3.758 1.291 1.00 10.00 C ATOM 153 CD2 PHE A 32 0.191 3.380 0.902 1.00 10.00 C ATOM 154 CE1 PHE A 32 -2.358 2.395 1.274 1.00 10.00 C ATOM 155 CE2 PHE A 32 -0.030 2.016 0.886 1.00 10.00 C ATOM 156 CZ PHE A 32 -1.307 1.524 1.073 1.00 10.00 C ATOM 157 H PHE A 32 -2.153 7.549 2.376 1.00 0.00 H ATOM 158 N LYS A 33 1.804 7.093 3.212 1.00 10.00 N ATOM 159 CA LYS A 33 2.976 7.949 3.224 1.00 10.00 C ATOM 160 C LYS A 33 4.030 7.337 2.315 1.00 10.00 C ATOM 161 O LYS A 33 4.726 6.393 2.695 1.00 10.00 O ATOM 162 CB LYS A 33 3.524 8.117 4.646 1.00 10.00 C ATOM 163 CG LYS A 33 4.891 8.783 4.695 1.00 10.00 C ATOM 164 CD LYS A 33 5.492 8.740 6.089 1.00 10.00 C ATOM 165 CE LYS A 33 7.012 8.765 6.028 1.00 10.00 C ATOM 166 NZ LYS A 33 7.634 8.547 7.360 1.00 10.00 N ATOM 167 HZ1 LYS A 33 7.325 9.296 8.012 1.00 0.00 H ATOM 168 HZ2 LYS A 33 7.341 7.620 7.730 1.00 0.00 H ATOM 169 HZ3 LYS A 33 8.669 8.573 7.266 1.00 0.00 H ATOM 170 H LYS A 33 1.780 6.261 3.835 1.00 0.00 H ATOM 171 N ILE A 34 4.103 7.839 1.092 1.00 10.00 N ATOM 172 CA ILE A 34 5.055 7.333 0.118 1.00 10.00 C ATOM 173 C ILE A 34 5.748 8.501 -0.581 1.00 10.00 C ATOM 174 O ILE A 34 5.388 9.653 -0.355 1.00 10.00 O ATOM 175 CB ILE A 34 4.357 6.394 -0.919 1.00 10.00 C ATOM 176 CG1 ILE A 34 4.125 7.094 -2.265 1.00 10.00 C ATOM 177 CG2 ILE A 34 3.028 5.877 -0.373 1.00 10.00 C ATOM 178 CD1 ILE A 34 3.401 6.237 -3.283 1.00 10.00 C ATOM 179 H ILE A 34 3.464 8.614 0.822 1.00 0.00 H ATOM 180 N LYS A 35 6.756 8.221 -1.395 1.00 10.00 N ATOM 181 CA LYS A 35 7.455 9.279 -2.111 1.00 10.00 C ATOM 182 C LYS A 35 6.978 9.351 -3.556 1.00 10.00 C ATOM 183 O LYS A 35 6.410 8.393 -4.077 1.00 10.00 O ATOM 184 CB LYS A 35 8.964 9.061 -2.060 1.00 10.00 C ATOM 185 CG LYS A 35 9.575 9.431 -0.722 1.00 10.00 C ATOM 186 CD LYS A 35 11.069 9.167 -0.698 1.00 10.00 C ATOM 187 CE LYS A 35 11.657 9.459 0.671 1.00 10.00 C ATOM 188 NZ LYS A 35 12.881 8.660 0.928 1.00 10.00 N ATOM 189 HZ1 LYS A 35 12.649 7.647 0.881 1.00 0.00 H ATOM 190 HZ2 LYS A 35 13.598 8.886 0.209 1.00 0.00 H ATOM 191 HZ3 LYS A 35 13.251 8.889 1.873 1.00 0.00 H ATOM 192 H LYS A 35 7.052 7.232 -1.524 1.00 0.00 H ATOM 193 N ARG A 36 7.221 10.479 -4.205 1.00 10.00 N ATOM 194 CA ARG A 36 6.799 10.677 -5.586 1.00 10.00 C ATOM 195 C ARG A 36 7.530 9.741 -6.549 1.00 10.00 C ATOM 196 O ARG A 36 7.012 9.423 -7.621 1.00 10.00 O ATOM 197 CB ARG A 36 6.998 12.133 -6.003 1.00 10.00 C ATOM 198 CG ARG A 36 5.710 12.938 -5.987 1.00 10.00 C ATOM 199 CD ARG A 36 5.915 14.329 -6.558 1.00 10.00 C ATOM 200 NE ARG A 36 4.647 15.020 -6.785 1.00 10.00 N ATOM 201 CZ ARG A 36 4.163 15.980 -5.994 1.00 10.00 C ATOM 202 NH1 ARG A 36 4.838 16.376 -4.920 1.00 10.00 N ATOM 203 NH2 ARG A 36 2.987 16.528 -6.263 1.00 10.00 N ATOM 204 HE ARG A 36 4.086 14.746 -7.617 1.00 0.00 H ATOM 205 HH12 ARG A 36 4.452 17.125 -4.310 1.00 0.00 H ATOM 206 HH11 ARG A 36 5.752 15.937 -4.689 1.00 0.00 H ATOM 207 HH22 ARG A 36 2.609 17.276 -5.647 1.00 0.00 H ATOM 208 HH21 ARG A 36 2.442 16.210 -7.090 1.00 0.00 H ATOM 209 H ARG A 36 7.727 11.245 -3.716 1.00 0.00 H ATOM 210 N HIS A 37 8.730 9.309 -6.172 1.00 10.00 N ATOM 211 CA HIS A 37 9.504 8.393 -7.007 1.00 10.00 C ATOM 212 C HIS A 37 9.120 6.949 -6.695 1.00 10.00 C ATOM 213 O HIS A 37 9.475 6.021 -7.423 1.00 10.00 O ATOM 214 CB HIS A 37 11.017 8.606 -6.799 1.00 10.00 C ATOM 215 CG HIS A 37 11.630 7.786 -5.689 1.00 10.00 C ATOM 216 ND1 HIS A 37 12.258 6.586 -5.946 1.00 10.00 N ATOM 217 CD2 HIS A 37 11.674 8.028 -4.354 1.00 10.00 C ATOM 218 CE1 HIS A 37 12.669 6.130 -4.773 1.00 10.00 C ATOM 219 NE2 HIS A 37 12.338 6.970 -3.784 1.00 10.00 N ATOM 220 H HIS A 37 9.125 9.629 -5.265 1.00 0.00 H ATOM 221 N THR A 38 8.381 6.785 -5.609 1.00 10.00 N ATOM 222 CA THR A 38 7.945 5.478 -5.152 1.00 10.00 C ATOM 223 C THR A 38 6.797 4.941 -6.003 1.00 10.00 C ATOM 224 O THR A 38 5.759 5.589 -6.135 1.00 10.00 O ATOM 225 CB THR A 38 7.509 5.558 -3.678 1.00 10.00 C ATOM 226 OG1 THR A 38 8.619 5.971 -2.874 1.00 10.00 O ATOM 227 CG2 THR A 38 6.979 4.225 -3.175 1.00 10.00 C ATOM 228 HG1 THR A 38 8.338 6.022 -1.926 1.00 0.00 H ATOM 229 H THR A 38 8.102 7.625 -5.062 1.00 0.00 H ATOM 230 N PRO A 39 6.987 3.760 -6.616 1.00 10.00 N ATOM 231 CA PRO A 39 5.963 3.120 -7.448 1.00 10.00 C ATOM 232 C PRO A 39 4.674 2.857 -6.676 1.00 10.00 C ATOM 233 O PRO A 39 4.704 2.468 -5.507 1.00 10.00 O ATOM 234 CB PRO A 39 6.606 1.793 -7.861 1.00 10.00 C ATOM 235 CG PRO A 39 8.067 1.994 -7.693 1.00 10.00 C ATOM 236 CD PRO A 39 8.224 2.964 -6.560 1.00 10.00 C ATOM 237 N LEU A 40 3.541 3.056 -7.339 1.00 10.00 N ATOM 238 CA LEU A 40 2.241 2.838 -6.715 1.00 10.00 C ATOM 239 C LEU A 40 1.926 1.346 -6.633 1.00 10.00 C ATOM 240 O LEU A 40 0.933 0.941 -6.025 1.00 10.00 O ATOM 241 CB LEU A 40 1.150 3.569 -7.502 1.00 10.00 C ATOM 242 CG LEU A 40 1.258 5.092 -7.503 1.00 10.00 C ATOM 243 CD1 LEU A 40 0.493 5.671 -8.680 1.00 10.00 C ATOM 244 CD2 LEU A 40 0.735 5.664 -6.197 1.00 10.00 C ATOM 245 H LEU A 40 3.582 3.375 -8.328 1.00 0.00 H ATOM 246 N SER A 41 2.785 0.532 -7.238 1.00 10.00 N ATOM 247 CA SER A 41 2.612 -0.912 -7.230 1.00 10.00 C ATOM 248 C SER A 41 2.661 -1.451 -5.805 1.00 10.00 C ATOM 249 O SER A 41 1.849 -2.296 -5.422 1.00 10.00 O ATOM 250 CB SER A 41 3.688 -1.572 -8.094 1.00 10.00 C ATOM 251 OG SER A 41 4.846 -0.757 -8.165 1.00 10.00 O ATOM 252 HG SER A 41 5.528 -1.203 -8.728 1.00 0.00 H ATOM 253 H SER A 41 3.605 0.940 -7.731 1.00 0.00 H ATOM 254 N LYS A 42 3.600 -0.940 -5.009 1.00 10.00 N ATOM 255 CA LYS A 42 3.726 -1.374 -3.624 1.00 10.00 C ATOM 256 C LYS A 42 2.536 -0.876 -2.810 1.00 10.00 C ATOM 257 O LYS A 42 2.155 -1.497 -1.824 1.00 10.00 O ATOM 258 CB LYS A 42 5.041 -0.901 -2.981 1.00 10.00 C ATOM 259 CG LYS A 42 5.876 0.033 -3.845 1.00 10.00 C ATOM 260 CD LYS A 42 6.990 0.698 -3.041 1.00 10.00 C ATOM 261 CE LYS A 42 8.014 -0.312 -2.528 1.00 10.00 C ATOM 262 NZ LYS A 42 8.899 -0.814 -3.614 1.00 10.00 N ATOM 263 HZ1 LYS A 42 8.321 -1.280 -4.343 1.00 0.00 H ATOM 264 HZ2 LYS A 42 9.415 -0.016 -4.036 1.00 0.00 H ATOM 265 HZ3 LYS A 42 9.577 -1.496 -3.219 1.00 0.00 H ATOM 266 H LYS A 42 4.252 -0.221 -5.382 1.00 0.00 H ATOM 267 N LEU A 43 1.943 0.237 -3.242 1.00 10.00 N ATOM 268 CA LEU A 43 0.784 0.807 -2.561 1.00 10.00 C ATOM 269 C LEU A 43 -0.398 -0.146 -2.677 1.00 10.00 C ATOM 270 O LEU A 43 -1.069 -0.448 -1.688 1.00 10.00 O ATOM 271 CB LEU A 43 0.434 2.177 -3.166 1.00 10.00 C ATOM 272 CG LEU A 43 -0.572 3.025 -2.378 1.00 10.00 C ATOM 273 CD1 LEU A 43 -0.323 4.505 -2.618 1.00 10.00 C ATOM 274 CD2 LEU A 43 -2.004 2.675 -2.760 1.00 10.00 C ATOM 275 H LEU A 43 2.316 0.713 -4.088 1.00 0.00 H ATOM 276 N MET A 44 -0.626 -0.633 -3.889 1.00 10.00 N ATOM 277 CA MET A 44 -1.719 -1.561 -4.152 1.00 10.00 C ATOM 278 C MET A 44 -1.521 -2.855 -3.377 1.00 10.00 C ATOM 279 O MET A 44 -2.455 -3.371 -2.764 1.00 10.00 O ATOM 280 CB MET A 44 -1.817 -1.865 -5.647 1.00 10.00 C ATOM 281 CG MET A 44 -2.125 -0.644 -6.496 1.00 10.00 C ATOM 282 SD MET A 44 -2.536 -1.062 -8.204 1.00 10.00 S ATOM 283 CE MET A 44 -0.993 -1.779 -8.764 1.00 10.00 C ATOM 284 H MET A 44 -0.008 -0.345 -4.674 1.00 0.00 H ATOM 285 N LYS A 45 -0.295 -3.363 -3.390 1.00 10.00 N ATOM 286 CA LYS A 45 0.024 -4.604 -2.695 1.00 10.00 C ATOM 287 C LYS A 45 -0.075 -4.434 -1.179 1.00 10.00 C ATOM 288 O LYS A 45 -0.675 -5.262 -0.502 1.00 10.00 O ATOM 289 CB LYS A 45 1.427 -5.091 -3.070 1.00 10.00 C ATOM 290 CG LYS A 45 1.628 -5.305 -4.562 1.00 10.00 C ATOM 291 CD LYS A 45 2.968 -5.960 -4.851 1.00 10.00 C ATOM 292 CE LYS A 45 3.522 -5.530 -6.198 1.00 10.00 C ATOM 293 NZ LYS A 45 4.755 -6.281 -6.559 1.00 10.00 N ATOM 294 HZ1 LYS A 45 5.485 -6.113 -5.838 1.00 0.00 H ATOM 295 HZ2 LYS A 45 4.539 -7.297 -6.605 1.00 0.00 H ATOM 296 HZ3 LYS A 45 5.099 -5.956 -7.485 1.00 0.00 H ATOM 297 H LYS A 45 0.456 -2.864 -3.908 1.00 0.00 H ATOM 298 N ALA A 46 0.500 -3.352 -0.655 1.00 10.00 N ATOM 299 CA ALA A 46 0.489 -3.087 0.783 1.00 10.00 C ATOM 300 C ALA A 46 -0.929 -3.087 1.343 1.00 10.00 C ATOM 301 O ALA A 46 -1.200 -3.712 2.371 1.00 10.00 O ATOM 302 CB ALA A 46 1.168 -1.761 1.087 1.00 10.00 C ATOM 303 H ALA A 46 0.971 -2.675 -1.288 1.00 0.00 H ATOM 304 N TYR A 47 -1.831 -2.391 0.666 1.00 10.00 N ATOM 305 CA TYR A 47 -3.216 -2.327 1.107 1.00 10.00 C ATOM 306 C TYR A 47 -3.894 -3.681 0.923 1.00 10.00 C ATOM 307 O TYR A 47 -4.650 -4.127 1.786 1.00 10.00 O ATOM 308 CB TYR A 47 -3.974 -1.238 0.340 1.00 10.00 C ATOM 309 CG TYR A 47 -5.441 -1.143 0.701 1.00 10.00 C ATOM 310 CD1 TYR A 47 -6.425 -1.399 -0.247 1.00 10.00 C ATOM 311 CD2 TYR A 47 -5.843 -0.799 1.987 1.00 10.00 C ATOM 312 CE1 TYR A 47 -7.765 -1.318 0.077 1.00 10.00 C ATOM 313 CE2 TYR A 47 -7.182 -0.717 2.317 1.00 10.00 C ATOM 314 CZ TYR A 47 -8.138 -0.974 1.357 1.00 10.00 C ATOM 315 OH TYR A 47 -9.473 -0.891 1.682 1.00 10.00 O ATOM 316 HH TYR A 47 -10.019 -1.104 0.884 1.00 0.00 H ATOM 317 H TYR A 47 -1.544 -1.882 -0.195 1.00 0.00 H ATOM 318 N CYS A 48 -3.594 -4.341 -0.191 1.00 10.00 N ATOM 319 CA CYS A 48 -4.173 -5.643 -0.496 1.00 10.00 C ATOM 320 C CYS A 48 -3.769 -6.679 0.551 1.00 10.00 C ATOM 321 O CYS A 48 -4.581 -7.518 0.949 1.00 10.00 O ATOM 322 CB CYS A 48 -3.733 -6.102 -1.887 1.00 10.00 C ATOM 323 SG CYS A 48 -4.884 -7.241 -2.684 1.00 10.00 S ATOM 324 H CYS A 48 -2.926 -3.915 -0.865 1.00 0.00 H ATOM 325 N GLU A 49 -2.521 -6.608 1.007 1.00 10.00 N ATOM 326 CA GLU A 49 -2.017 -7.530 2.019 1.00 10.00 C ATOM 327 C GLU A 49 -2.802 -7.384 3.319 1.00 10.00 C ATOM 328 O GLU A 49 -3.046 -8.364 4.025 1.00 10.00 O ATOM 329 CB GLU A 49 -0.528 -7.280 2.281 1.00 10.00 C ATOM 330 CG GLU A 49 0.380 -7.690 1.130 1.00 10.00 C ATOM 331 CD GLU A 49 0.156 -9.122 0.691 1.00 10.00 C ATOM 332 OE1 GLU A 49 0.104 -10.012 1.562 1.00 10.00 O ATOM 333 OE2 GLU A 49 0.040 -9.365 -0.529 1.00 10.00 O ATOM 334 H GLU A 49 -1.887 -5.874 0.631 1.00 0.00 H ATOM 335 N ARG A 50 -3.204 -6.154 3.623 1.00 10.00 N ATOM 336 CA ARG A 50 -3.966 -5.876 4.836 1.00 10.00 C ATOM 337 C ARG A 50 -5.401 -6.373 4.695 1.00 10.00 C ATOM 338 O ARG A 50 -6.075 -6.646 5.687 1.00 10.00 O ATOM 339 CB ARG A 50 -3.950 -4.382 5.160 1.00 10.00 C ATOM 340 CG ARG A 50 -2.611 -3.891 5.693 1.00 10.00 C ATOM 341 CD ARG A 50 -2.769 -2.615 6.501 1.00 10.00 C ATOM 342 NE ARG A 50 -1.484 -2.080 6.945 1.00 10.00 N ATOM 343 CZ ARG A 50 -1.357 -1.131 7.876 1.00 10.00 C ATOM 344 NH1 ARG A 50 -2.433 -0.621 8.462 1.00 10.00 N ATOM 345 NH2 ARG A 50 -0.160 -0.687 8.222 1.00 10.00 N ATOM 346 HE ARG A 50 -0.619 -2.460 6.511 1.00 0.00 H ATOM 347 HH12 ARG A 50 -2.330 0.118 9.187 1.00 0.00 H ATOM 348 HH11 ARG A 50 -3.380 -0.960 8.197 1.00 0.00 H ATOM 349 HH22 ARG A 50 -0.069 0.052 8.948 1.00 0.00 H ATOM 350 HH21 ARG A 50 0.691 -1.077 7.768 1.00 0.00 H ATOM 351 H ARG A 50 -2.970 -5.370 2.981 1.00 0.00 H ATOM 352 N GLN A 51 -5.857 -6.490 3.458 1.00 10.00 N ATOM 353 CA GLN A 51 -7.202 -6.977 3.186 1.00 10.00 C ATOM 354 C GLN A 51 -7.211 -8.499 3.244 1.00 10.00 C ATOM 355 O GLN A 51 -8.219 -9.115 3.598 1.00 10.00 O ATOM 356 CB GLN A 51 -7.689 -6.505 1.815 1.00 10.00 C ATOM 357 CG GLN A 51 -7.709 -4.994 1.652 1.00 10.00 C ATOM 358 CD GLN A 51 -8.516 -4.295 2.725 1.00 10.00 C ATOM 359 OE1 GLN A 51 -7.995 -3.940 3.780 1.00 10.00 O ATOM 360 NE2 GLN A 51 -9.793 -4.089 2.461 1.00 10.00 N ATOM 361 HE22 GLN A 51 -10.194 -4.406 1.555 1.00 0.00 H ATOM 362 HE21 GLN A 51 -10.398 -3.610 3.159 1.00 0.00 H ATOM 363 H GLN A 51 -5.241 -6.228 2.662 1.00 0.00 H ATOM 364 N GLY A 52 -6.075 -9.091 2.887 1.00 10.00 N ATOM 365 CA GLY A 52 -5.939 -10.533 2.909 1.00 10.00 C ATOM 366 C GLY A 52 -6.472 -11.187 1.651 1.00 10.00 C ATOM 367 O GLY A 52 -6.958 -12.317 1.692 1.00 10.00 O ATOM 368 H GLY A 52 -5.269 -8.507 2.586 1.00 0.00 H ATOM 369 N LEU A 53 -6.370 -10.490 0.529 1.00 10.00 N ATOM 370 CA LEU A 53 -6.863 -11.014 -0.741 1.00 10.00 C ATOM 371 C LEU A 53 -5.863 -10.768 -1.867 1.00 10.00 C ATOM 372 O LEU A 53 -4.872 -10.055 -1.690 1.00 10.00 O ATOM 373 CB LEU A 53 -8.210 -10.374 -1.092 1.00 10.00 C ATOM 374 CG LEU A 53 -9.365 -10.736 -0.159 1.00 10.00 C ATOM 375 CD1 LEU A 53 -10.453 -9.683 -0.236 1.00 10.00 C ATOM 376 CD2 LEU A 53 -9.925 -12.106 -0.511 1.00 10.00 C ATOM 377 H LEU A 53 -5.929 -9.549 0.554 1.00 0.00 H ATOM 378 N SER A 54 -6.137 -11.361 -3.020 1.00 10.00 N ATOM 379 CA SER A 54 -5.284 -11.218 -4.190 1.00 10.00 C ATOM 380 C SER A 54 -5.495 -9.851 -4.834 1.00 10.00 C ATOM 381 O SER A 54 -6.616 -9.335 -4.862 1.00 10.00 O ATOM 382 CB SER A 54 -5.602 -12.333 -5.195 1.00 10.00 C ATOM 383 OG SER A 54 -4.832 -12.213 -6.382 1.00 10.00 O ATOM 384 HG SER A 54 -5.066 -12.949 -7.002 1.00 0.00 H ATOM 385 H SER A 54 -6.992 -11.949 -3.091 1.00 0.00 H ATOM 386 N MET A 55 -4.422 -9.271 -5.361 1.00 10.00 N ATOM 387 CA MET A 55 -4.497 -7.961 -6.001 1.00 10.00 C ATOM 388 C MET A 55 -5.269 -8.046 -7.313 1.00 10.00 C ATOM 389 O MET A 55 -5.625 -7.030 -7.911 1.00 10.00 O ATOM 390 CB MET A 55 -3.096 -7.403 -6.258 1.00 10.00 C ATOM 391 CG MET A 55 -3.046 -5.883 -6.289 1.00 10.00 C ATOM 392 SD MET A 55 -1.699 -5.247 -7.306 1.00 10.00 S ATOM 393 CE MET A 55 -2.388 -5.464 -8.947 1.00 10.00 C ATOM 394 H MET A 55 -3.506 -9.762 -5.316 1.00 0.00 H ATOM 395 N ARG A 56 -5.533 -9.270 -7.752 1.00 10.00 N ATOM 396 CA ARG A 56 -6.266 -9.499 -8.984 1.00 10.00 C ATOM 397 C ARG A 56 -7.771 -9.441 -8.737 1.00 10.00 C ATOM 398 O ARG A 56 -8.562 -9.420 -9.678 1.00 10.00 O ATOM 399 CB ARG A 56 -5.888 -10.856 -9.584 1.00 10.00 C ATOM 400 CG ARG A 56 -6.090 -10.937 -11.090 1.00 10.00 C ATOM 401 CD ARG A 56 -5.773 -12.323 -11.620 1.00 10.00 C ATOM 402 NE ARG A 56 -5.547 -12.315 -13.061 1.00 10.00 N ATOM 403 CZ ARG A 56 -5.046 -13.344 -13.742 1.00 10.00 C ATOM 404 NH1 ARG A 56 -4.719 -14.465 -13.115 1.00 10.00 N ATOM 405 NH2 ARG A 56 -4.856 -13.248 -15.049 1.00 10.00 N ATOM 406 HE ARG A 56 -5.792 -11.453 -13.589 1.00 0.00 H ATOM 407 HH12 ARG A 56 -4.328 -15.266 -13.651 1.00 0.00 H ATOM 408 HH11 ARG A 56 -4.853 -14.544 -12.087 1.00 0.00 H ATOM 409 HH22 ARG A 56 -4.465 -14.053 -15.578 1.00 0.00 H ATOM 410 HH21 ARG A 56 -5.098 -12.367 -15.546 1.00 0.00 H ATOM 411 H ARG A 56 -5.206 -10.087 -7.198 1.00 0.00 H ATOM 412 N GLN A 57 -8.167 -9.403 -7.472 1.00 10.00 N ATOM 413 CA GLN A 57 -9.582 -9.358 -7.120 1.00 10.00 C ATOM 414 C GLN A 57 -10.092 -7.919 -7.051 1.00 10.00 C ATOM 415 O GLN A 57 -11.265 -7.650 -7.320 1.00 10.00 O ATOM 416 CB GLN A 57 -9.814 -10.056 -5.778 1.00 10.00 C ATOM 417 CG GLN A 57 -11.277 -10.114 -5.363 1.00 10.00 C ATOM 418 CD GLN A 57 -11.479 -10.769 -4.013 1.00 10.00 C ATOM 419 OE1 GLN A 57 -10.724 -11.658 -3.618 1.00 10.00 O ATOM 420 NE2 GLN A 57 -12.500 -10.332 -3.295 1.00 10.00 N ATOM 421 HE22 GLN A 57 -13.113 -9.579 -3.667 1.00 0.00 H ATOM 422 HE21 GLN A 57 -12.690 -10.742 -2.358 1.00 0.00 H ATOM 423 H GLN A 57 -7.454 -9.405 -6.715 1.00 0.00 H ATOM 424 N ILE A 58 -9.211 -6.994 -6.704 1.00 10.00 N ATOM 425 CA ILE A 58 -9.595 -5.593 -6.588 1.00 10.00 C ATOM 426 C ILE A 58 -9.079 -4.770 -7.760 1.00 10.00 C ATOM 427 O ILE A 58 -8.259 -5.240 -8.551 1.00 10.00 O ATOM 428 CB ILE A 58 -9.089 -4.976 -5.268 1.00 10.00 C ATOM 429 CG1 ILE A 58 -7.585 -5.213 -5.101 1.00 10.00 C ATOM 430 CG2 ILE A 58 -9.860 -5.549 -4.089 1.00 10.00 C ATOM 431 CD1 ILE A 58 -7.000 -4.539 -3.878 1.00 10.00 C ATOM 432 H ILE A 58 -8.228 -7.272 -6.511 1.00 0.00 H ATOM 433 N ARG A 59 -9.584 -3.549 -7.874 1.00 10.00 N ATOM 434 CA ARG A 59 -9.184 -2.635 -8.938 1.00 10.00 C ATOM 435 C ARG A 59 -8.979 -1.235 -8.372 1.00 10.00 C ATOM 436 O ARG A 59 -9.812 -0.742 -7.611 1.00 10.00 O ATOM 437 CB ARG A 59 -10.246 -2.586 -10.044 1.00 10.00 C ATOM 438 CG ARG A 59 -10.430 -3.896 -10.790 1.00 10.00 C ATOM 439 CD ARG A 59 -9.187 -4.280 -11.577 1.00 10.00 C ATOM 440 NE ARG A 59 -9.414 -5.462 -12.407 1.00 10.00 N ATOM 441 CZ ARG A 59 -9.237 -6.716 -11.987 1.00 10.00 C ATOM 442 NH1 ARG A 59 -8.826 -6.952 -10.748 1.00 10.00 N ATOM 443 NH2 ARG A 59 -9.478 -7.736 -12.807 1.00 10.00 N ATOM 444 HE ARG A 59 -9.733 -5.316 -13.386 1.00 0.00 H ATOM 445 HH12 ARG A 59 -8.689 -7.930 -10.423 1.00 0.00 H ATOM 446 HH11 ARG A 59 -8.641 -6.159 -10.102 1.00 0.00 H ATOM 447 HH22 ARG A 59 -9.339 -8.712 -12.477 1.00 0.00 H ATOM 448 HH21 ARG A 59 -9.805 -7.557 -13.778 1.00 0.00 H ATOM 449 H ARG A 59 -10.291 -3.232 -7.180 1.00 0.00 H ATOM 450 N PHE A 60 -7.871 -0.603 -8.737 1.00 10.00 N ATOM 451 CA PHE A 60 -7.571 0.744 -8.264 1.00 10.00 C ATOM 452 C PHE A 60 -7.817 1.754 -9.374 1.00 10.00 C ATOM 453 O PHE A 60 -7.416 1.539 -10.522 1.00 10.00 O ATOM 454 CB PHE A 60 -6.121 0.846 -7.788 1.00 10.00 C ATOM 455 CG PHE A 60 -5.843 0.126 -6.501 1.00 10.00 C ATOM 456 CD1 PHE A 60 -5.723 -1.252 -6.478 1.00 10.00 C ATOM 457 CD2 PHE A 60 -5.690 0.832 -5.320 1.00 10.00 C ATOM 458 CE1 PHE A 60 -5.457 -1.915 -5.298 1.00 10.00 C ATOM 459 CE2 PHE A 60 -5.424 0.174 -4.136 1.00 10.00 C ATOM 460 CZ PHE A 60 -5.307 -1.201 -4.125 1.00 10.00 C ATOM 461 H PHE A 60 -7.201 -1.079 -9.375 1.00 0.00 H ATOM 462 N ARG A 61 -8.486 2.847 -9.038 1.00 10.00 N ATOM 463 CA ARG A 61 -8.783 3.884 -10.016 1.00 10.00 C ATOM 464 C ARG A 61 -8.389 5.260 -9.504 1.00 10.00 C ATOM 465 O ARG A 61 -8.581 5.585 -8.332 1.00 10.00 O ATOM 466 CB ARG A 61 -10.269 3.880 -10.380 1.00 10.00 C ATOM 467 CG ARG A 61 -10.684 2.695 -11.233 1.00 10.00 C ATOM 468 CD ARG A 61 -12.017 2.948 -11.915 1.00 10.00 C ATOM 469 NE ARG A 61 -12.574 1.731 -12.496 1.00 10.00 N ATOM 470 CZ ARG A 61 -13.878 1.465 -12.552 1.00 10.00 C ATOM 471 NH1 ARG A 61 -14.757 2.335 -12.071 1.00 10.00 N ATOM 472 NH2 ARG A 61 -14.300 0.328 -13.084 1.00 10.00 N ATOM 473 HE ARG A 61 -11.914 1.030 -12.890 1.00 0.00 H ATOM 474 HH12 ARG A 61 -15.775 2.125 -12.116 1.00 0.00 H ATOM 475 HH11 ARG A 61 -14.428 3.227 -11.649 1.00 0.00 H ATOM 476 HH22 ARG A 61 -15.318 0.121 -13.128 1.00 0.00 H ATOM 477 HH21 ARG A 61 -13.613 -0.357 -13.458 1.00 0.00 H ATOM 478 H ARG A 61 -8.806 2.967 -8.056 1.00 0.00 H ATOM 479 N PHE A 62 -7.836 6.055 -10.402 1.00 10.00 N ATOM 480 CA PHE A 62 -7.416 7.409 -10.098 1.00 10.00 C ATOM 481 C PHE A 62 -7.933 8.341 -11.187 1.00 10.00 C ATOM 482 O PHE A 62 -7.624 8.149 -12.366 1.00 10.00 O ATOM 483 CB PHE A 62 -5.886 7.476 -10.007 1.00 10.00 C ATOM 484 CG PHE A 62 -5.326 8.871 -9.985 1.00 10.00 C ATOM 485 CD1 PHE A 62 -5.438 9.661 -8.851 1.00 10.00 C ATOM 486 CD2 PHE A 62 -4.688 9.391 -11.101 1.00 10.00 C ATOM 487 CE1 PHE A 62 -4.921 10.940 -8.830 1.00 10.00 C ATOM 488 CE2 PHE A 62 -4.169 10.671 -11.085 1.00 10.00 C ATOM 489 CZ PHE A 62 -4.288 11.448 -9.949 1.00 10.00 C ATOM 490 H PHE A 62 -7.696 5.695 -11.368 1.00 0.00 H ATOM 491 N ASP A 63 -8.755 9.314 -10.790 1.00 10.00 N ATOM 492 CA ASP A 63 -9.337 10.281 -11.726 1.00 10.00 C ATOM 493 C ASP A 63 -10.313 9.569 -12.664 1.00 10.00 C ATOM 494 O ASP A 63 -10.573 10.005 -13.783 1.00 10.00 O ATOM 495 CB ASP A 63 -8.229 11.003 -12.517 1.00 10.00 C ATOM 496 CG ASP A 63 -8.748 12.158 -13.356 1.00 10.00 C ATOM 497 OD1 ASP A 63 -9.319 13.105 -12.783 1.00 10.00 O ATOM 498 OD2 ASP A 63 -8.580 12.125 -14.594 1.00 10.00 O ATOM 499 H ASP A 63 -8.992 9.389 -9.780 1.00 0.00 H ATOM 500 N GLY A 64 -10.859 8.458 -12.181 1.00 10.00 N ATOM 501 CA GLY A 64 -11.799 7.685 -12.971 1.00 10.00 C ATOM 502 C GLY A 64 -11.111 6.751 -13.948 1.00 10.00 C ATOM 503 O GLY A 64 -11.771 6.059 -14.722 1.00 10.00 O ATOM 504 H GLY A 64 -10.609 8.138 -11.223 1.00 0.00 H ATOM 505 N GLN A 65 -9.786 6.727 -13.916 1.00 10.00 N ATOM 506 CA GLN A 65 -9.023 5.871 -14.815 1.00 10.00 C ATOM 507 C GLN A 65 -8.277 4.798 -14.025 1.00 10.00 C ATOM 508 O GLN A 65 -7.772 5.072 -12.938 1.00 10.00 O ATOM 509 CB GLN A 65 -8.029 6.706 -15.628 1.00 10.00 C ATOM 510 CG GLN A 65 -8.638 7.971 -16.220 1.00 10.00 C ATOM 511 CD GLN A 65 -9.817 7.683 -17.131 1.00 10.00 C ATOM 512 OE1 GLN A 65 -9.834 6.687 -17.854 1.00 10.00 O ATOM 513 NE2 GLN A 65 -10.818 8.549 -17.092 1.00 10.00 N ATOM 514 HE22 GLN A 65 -10.764 9.378 -16.467 1.00 0.00 H ATOM 515 HE21 GLN A 65 -11.658 8.400 -17.687 1.00 0.00 H ATOM 516 H GLN A 65 -9.281 7.331 -13.236 1.00 0.00 H ATOM 517 N PRO A 66 -8.221 3.559 -14.542 1.00 10.00 N ATOM 518 CA PRO A 66 -7.524 2.456 -13.873 1.00 10.00 C ATOM 519 C PRO A 66 -6.013 2.670 -13.845 1.00 10.00 C ATOM 520 O PRO A 66 -5.429 3.160 -14.812 1.00 10.00 O ATOM 521 CB PRO A 66 -7.873 1.224 -14.722 1.00 10.00 C ATOM 522 CG PRO A 66 -8.992 1.650 -15.611 1.00 10.00 C ATOM 523 CD PRO A 66 -8.831 3.128 -15.808 1.00 10.00 C ATOM 524 N ILE A 67 -5.386 2.304 -12.737 1.00 10.00 N ATOM 525 CA ILE A 67 -3.946 2.469 -12.590 1.00 10.00 C ATOM 526 C ILE A 67 -3.215 1.179 -12.943 1.00 10.00 C ATOM 527 O ILE A 67 -3.690 0.081 -12.640 1.00 10.00 O ATOM 528 CB ILE A 67 -3.561 2.888 -11.157 1.00 10.00 C ATOM 529 CG1 ILE A 67 -4.683 3.704 -10.512 1.00 10.00 C ATOM 530 CG2 ILE A 67 -2.267 3.689 -11.179 1.00 10.00 C ATOM 531 CD1 ILE A 67 -4.454 3.996 -9.046 1.00 10.00 C ATOM 532 H ILE A 67 -5.933 1.890 -11.955 1.00 0.00 H ATOM 533 N ASN A 68 -2.059 1.321 -13.578 1.00 10.00 N ATOM 534 CA ASN A 68 -1.252 0.177 -13.984 1.00 10.00 C ATOM 535 C ASN A 68 -0.105 -0.020 -13.002 1.00 10.00 C ATOM 536 O ASN A 68 0.156 0.844 -12.166 1.00 10.00 O ATOM 537 CB ASN A 68 -0.686 0.380 -15.395 1.00 10.00 C ATOM 538 CG ASN A 68 -1.682 0.999 -16.353 1.00 10.00 C ATOM 539 OD1 ASN A 68 -2.449 0.301 -17.020 1.00 10.00 O ATOM 540 ND2 ASN A 68 -1.675 2.319 -16.429 1.00 10.00 N ATOM 541 HD22 ASN A 68 -1.011 2.870 -15.848 1.00 0.00 H ATOM 542 HD21 ASN A 68 -2.334 2.806 -17.070 1.00 0.00 H ATOM 543 H ASN A 68 -1.717 2.279 -13.793 1.00 0.00 H ATOM 544 N GLU A 69 0.601 -1.138 -13.123 1.00 10.00 N ATOM 545 CA GLU A 69 1.723 -1.439 -12.236 1.00 10.00 C ATOM 546 C GLU A 69 3.013 -0.786 -12.732 1.00 10.00 C ATOM 547 O GLU A 69 4.111 -1.211 -12.377 1.00 10.00 O ATOM 548 CB GLU A 69 1.912 -2.954 -12.111 1.00 10.00 C ATOM 549 CG GLU A 69 0.778 -3.643 -11.368 1.00 10.00 C ATOM 550 CD GLU A 69 0.955 -5.145 -11.279 1.00 10.00 C ATOM 551 OE1 GLU A 69 1.517 -5.626 -10.276 1.00 10.00 O ATOM 552 OE2 GLU A 69 0.515 -5.853 -12.208 1.00 10.00 O ATOM 553 H GLU A 69 0.349 -1.818 -13.869 1.00 0.00 H ATOM 554 N THR A 70 2.868 0.245 -13.555 1.00 10.00 N ATOM 555 CA THR A 70 4.006 0.968 -14.100 1.00 10.00 C ATOM 556 C THR A 70 3.841 2.470 -13.889 1.00 10.00 C ATOM 557 O THR A 70 4.539 3.280 -14.502 1.00 10.00 O ATOM 558 CB THR A 70 4.158 0.689 -15.606 1.00 10.00 C ATOM 559 OG1 THR A 70 2.865 0.684 -16.232 1.00 10.00 O ATOM 560 CG2 THR A 70 4.848 -0.643 -15.848 1.00 10.00 C ATOM 561 HG1 THR A 70 2.969 0.504 -17.200 1.00 0.00 H ATOM 562 H THR A 70 1.908 0.546 -13.819 1.00 0.00 H ATOM 563 N ASP A 71 2.915 2.839 -13.013 1.00 10.00 N ATOM 564 CA ASP A 71 2.638 4.245 -12.750 1.00 10.00 C ATOM 565 C ASP A 71 3.224 4.701 -11.418 1.00 10.00 C ATOM 566 O ASP A 71 3.382 3.909 -10.486 1.00 10.00 O ATOM 567 CB ASP A 71 1.129 4.508 -12.774 1.00 10.00 C ATOM 568 CG ASP A 71 0.521 4.296 -14.147 1.00 10.00 C ATOM 569 OD1 ASP A 71 1.102 4.778 -15.143 1.00 10.00 O ATOM 570 OD2 ASP A 71 -0.544 3.646 -14.242 1.00 10.00 O ATOM 571 H ASP A 71 2.376 2.110 -12.504 1.00 0.00 H ATOM 572 N THR A 72 3.546 5.983 -11.349 1.00 10.00 N ATOM 573 CA THR A 72 4.105 6.586 -10.148 1.00 10.00 C ATOM 574 C THR A 72 3.366 7.890 -9.837 1.00 10.00 C ATOM 575 O THR A 72 2.736 8.465 -10.727 1.00 10.00 O ATOM 576 CB THR A 72 5.611 6.877 -10.327 1.00 10.00 C ATOM 577 OG1 THR A 72 5.935 6.943 -11.721 1.00 10.00 O ATOM 578 CG2 THR A 72 6.463 5.810 -9.657 1.00 10.00 C ATOM 579 HG1 THR A 72 6.902 7.130 -11.825 1.00 0.00 H ATOM 580 H THR A 72 3.394 6.582 -12.185 1.00 0.00 H ATOM 581 N PRO A 73 3.419 8.379 -8.583 1.00 10.00 N ATOM 582 CA PRO A 73 2.741 9.622 -8.195 1.00 10.00 C ATOM 583 C PRO A 73 3.202 10.812 -9.032 1.00 10.00 C ATOM 584 O PRO A 73 2.396 11.655 -9.424 1.00 10.00 O ATOM 585 CB PRO A 73 3.140 9.815 -6.728 1.00 10.00 C ATOM 586 CG PRO A 73 3.536 8.462 -6.258 1.00 10.00 C ATOM 587 CD PRO A 73 4.126 7.764 -7.449 1.00 10.00 C ATOM 588 N ALA A 74 4.499 10.857 -9.319 1.00 10.00 N ATOM 589 CA ALA A 74 5.077 11.939 -10.112 1.00 10.00 C ATOM 590 C ALA A 74 4.775 11.763 -11.597 1.00 10.00 C ATOM 591 O ALA A 74 5.015 12.663 -12.399 1.00 10.00 O ATOM 592 CB ALA A 74 6.580 12.013 -9.892 1.00 10.00 C ATOM 593 H ALA A 74 5.120 10.100 -8.969 1.00 0.00 H ATOM 594 N GLN A 75 4.253 10.602 -11.957 1.00 10.00 N ATOM 595 CA GLN A 75 3.924 10.309 -13.344 1.00 10.00 C ATOM 596 C GLN A 75 2.454 10.607 -13.613 1.00 10.00 C ATOM 597 O GLN A 75 2.079 11.003 -14.716 1.00 10.00 O ATOM 598 CB GLN A 75 4.233 8.844 -13.664 1.00 10.00 C ATOM 599 CG GLN A 75 4.091 8.491 -15.136 1.00 10.00 C ATOM 600 CD GLN A 75 4.966 9.346 -16.030 1.00 10.00 C ATOM 601 OE1 GLN A 75 6.040 9.799 -15.628 1.00 10.00 O ATOM 602 NE2 GLN A 75 4.509 9.577 -17.247 1.00 10.00 N ATOM 603 HE22 GLN A 75 3.597 9.175 -17.545 1.00 0.00 H ATOM 604 HE21 GLN A 75 5.061 10.161 -17.907 1.00 0.00 H ATOM 605 H GLN A 75 4.073 9.880 -11.230 1.00 0.00 H ATOM 606 N LEU A 76 1.630 10.425 -12.593 1.00 10.00 N ATOM 607 CA LEU A 76 0.199 10.668 -12.714 1.00 10.00 C ATOM 608 C LEU A 76 -0.165 12.072 -12.245 1.00 10.00 C ATOM 609 O LEU A 76 -1.342 12.415 -12.157 1.00 10.00 O ATOM 610 CB LEU A 76 -0.585 9.625 -11.910 1.00 10.00 C ATOM 611 CG LEU A 76 -0.512 8.196 -12.450 1.00 10.00 C ATOM 612 CD1 LEU A 76 -1.191 7.234 -11.494 1.00 10.00 C ATOM 613 CD2 LEU A 76 -1.148 8.109 -13.830 1.00 10.00 C ATOM 614 H LEU A 76 2.014 10.100 -11.683 1.00 0.00 H ATOM 615 N GLU A 77 0.857 12.872 -11.942 1.00 10.00 N ATOM 616 CA GLU A 77 0.668 14.247 -11.482 1.00 10.00 C ATOM 617 C GLU A 77 -0.189 14.294 -10.223 1.00 10.00 C ATOM 618 O GLU A 77 -1.078 15.138 -10.084 1.00 10.00 O ATOM 619 CB GLU A 77 0.042 15.098 -12.586 1.00 10.00 C ATOM 620 CG GLU A 77 1.025 15.485 -13.670 1.00 10.00 C ATOM 621 CD GLU A 77 2.155 16.338 -13.139 1.00 10.00 C ATOM 622 OE1 GLU A 77 2.028 17.579 -13.162 1.00 10.00 O ATOM 623 OE2 GLU A 77 3.178 15.776 -12.701 1.00 10.00 O ATOM 624 H GLU A 77 1.825 12.504 -12.036 1.00 0.00 H ATOM 625 N MET A 78 0.093 13.390 -9.304 1.00 10.00 N ATOM 626 CA MET A 78 -0.650 13.318 -8.058 1.00 10.00 C ATOM 627 C MET A 78 -0.090 14.309 -7.053 1.00 10.00 C ATOM 628 O MET A 78 1.111 14.584 -7.044 1.00 10.00 O ATOM 629 CB MET A 78 -0.591 11.910 -7.477 1.00 10.00 C ATOM 630 CG MET A 78 -1.060 10.836 -8.440 1.00 10.00 C ATOM 631 SD MET A 78 -0.952 9.181 -7.741 1.00 10.00 S ATOM 632 CE MET A 78 -2.166 9.304 -6.426 1.00 10.00 C ATOM 633 H MET A 78 0.864 12.714 -9.476 1.00 0.00 H ATOM 634 N GLU A 79 -0.962 14.841 -6.213 1.00 10.00 N ATOM 635 CA GLU A 79 -0.559 15.798 -5.196 1.00 10.00 C ATOM 636 C GLU A 79 -0.914 15.262 -3.818 1.00 10.00 C ATOM 637 O GLU A 79 -1.415 14.143 -3.694 1.00 10.00 O ATOM 638 CB GLU A 79 -1.229 17.154 -5.434 1.00 10.00 C ATOM 639 CG GLU A 79 -0.242 18.295 -5.629 1.00 10.00 C ATOM 640 CD GLU A 79 0.705 18.452 -4.456 1.00 10.00 C ATOM 641 OE1 GLU A 79 0.227 18.649 -3.322 1.00 10.00 O ATOM 642 OE2 GLU A 79 1.933 18.370 -4.660 1.00 10.00 O ATOM 643 H GLU A 79 -1.963 14.567 -6.282 1.00 0.00 H ATOM 644 N ASP A 80 -0.654 16.048 -2.786 1.00 10.00 N ATOM 645 CA ASP A 80 -0.951 15.626 -1.426 1.00 10.00 C ATOM 646 C ASP A 80 -2.454 15.537 -1.210 1.00 10.00 C ATOM 647 O ASP A 80 -3.215 16.335 -1.763 1.00 10.00 O ATOM 648 CB ASP A 80 -0.322 16.580 -0.410 1.00 10.00 C ATOM 649 CG ASP A 80 0.965 16.028 0.169 1.00 10.00 C ATOM 650 OD1 ASP A 80 2.045 16.321 -0.382 1.00 10.00 O ATOM 651 OD2 ASP A 80 0.901 15.297 1.179 1.00 10.00 O ATOM 652 H ASP A 80 -0.230 16.983 -2.950 1.00 0.00 H ATOM 653 N GLU A 81 -2.863 14.550 -0.416 1.00 10.00 N ATOM 654 CA GLU A 81 -4.272 14.301 -0.098 1.00 10.00 C ATOM 655 C GLU A 81 -5.023 13.723 -1.295 1.00 10.00 C ATOM 656 O GLU A 81 -6.256 13.667 -1.292 1.00 10.00 O ATOM 657 CB GLU A 81 -4.975 15.569 0.398 1.00 10.00 C ATOM 658 CG GLU A 81 -4.654 15.927 1.839 1.00 10.00 C ATOM 659 CD GLU A 81 -5.790 16.654 2.526 1.00 10.00 C ATOM 660 OE1 GLU A 81 -5.607 17.823 2.914 1.00 10.00 O ATOM 661 OE2 GLU A 81 -6.877 16.060 2.679 1.00 10.00 O ATOM 662 H GLU A 81 -2.145 13.923 0.000 1.00 0.00 H ATOM 663 N ASP A 82 -4.287 13.290 -2.315 1.00 10.00 N ATOM 664 CA ASP A 82 -4.911 12.704 -3.493 1.00 10.00 C ATOM 665 C ASP A 82 -5.551 11.380 -3.107 1.00 10.00 C ATOM 666 O ASP A 82 -4.893 10.495 -2.557 1.00 10.00 O ATOM 667 CB ASP A 82 -3.896 12.501 -4.619 1.00 10.00 C ATOM 668 CG ASP A 82 -4.343 13.156 -5.911 1.00 10.00 C ATOM 669 OD1 ASP A 82 -5.485 12.900 -6.343 1.00 10.00 O ATOM 670 OD2 ASP A 82 -3.559 13.939 -6.496 1.00 10.00 O ATOM 671 H ASP A 82 -3.251 13.371 -2.270 1.00 0.00 H ATOM 672 N THR A 83 -6.840 11.259 -3.368 1.00 10.00 N ATOM 673 CA THR A 83 -7.576 10.060 -3.014 1.00 10.00 C ATOM 674 C THR A 83 -7.659 9.073 -4.176 1.00 10.00 C ATOM 675 O THR A 83 -7.874 9.460 -5.327 1.00 10.00 O ATOM 676 CB THR A 83 -8.992 10.427 -2.534 1.00 10.00 C ATOM 677 OG1 THR A 83 -8.916 11.530 -1.615 1.00 10.00 O ATOM 678 CG2 THR A 83 -9.663 9.246 -1.851 1.00 10.00 C ATOM 679 HG1 THR A 83 -9.827 11.765 -1.307 1.00 0.00 H ATOM 680 H THR A 83 -7.339 12.041 -3.838 1.00 0.00 H ATOM 681 N ILE A 84 -7.455 7.799 -3.857 1.00 10.00 N ATOM 682 CA ILE A 84 -7.523 6.727 -4.838 1.00 10.00 C ATOM 683 C ILE A 84 -8.732 5.847 -4.536 1.00 10.00 C ATOM 684 O ILE A 84 -8.987 5.515 -3.375 1.00 10.00 O ATOM 685 CB ILE A 84 -6.242 5.859 -4.823 1.00 10.00 C ATOM 686 CG1 ILE A 84 -5.001 6.724 -5.074 1.00 10.00 C ATOM 687 CG2 ILE A 84 -6.334 4.741 -5.857 1.00 10.00 C ATOM 688 CD1 ILE A 84 -3.699 5.950 -5.029 1.00 10.00 C ATOM 689 H ILE A 84 -7.239 7.559 -2.868 1.00 0.00 H ATOM 690 N ASP A 85 -9.477 5.482 -5.569 1.00 10.00 N ATOM 691 CA ASP A 85 -10.659 4.649 -5.396 1.00 10.00 C ATOM 692 C ASP A 85 -10.309 3.177 -5.548 1.00 10.00 C ATOM 693 O ASP A 85 -9.545 2.799 -6.439 1.00 10.00 O ATOM 694 CB ASP A 85 -11.750 5.028 -6.403 1.00 10.00 C ATOM 695 CG ASP A 85 -12.475 6.303 -6.022 1.00 10.00 C ATOM 696 OD1 ASP A 85 -13.278 6.277 -5.060 1.00 10.00 O ATOM 697 OD2 ASP A 85 -12.247 7.341 -6.684 1.00 10.00 O ATOM 698 H ASP A 85 -9.212 5.797 -6.524 1.00 0.00 H ATOM 699 N VAL A 86 -10.863 2.353 -4.671 1.00 10.00 N ATOM 700 CA VAL A 86 -10.613 0.920 -4.704 1.00 10.00 C ATOM 701 C VAL A 86 -11.919 0.156 -4.873 1.00 10.00 C ATOM 702 O VAL A 86 -12.779 0.175 -3.990 1.00 10.00 O ATOM 703 CB VAL A 86 -9.904 0.428 -3.422 1.00 10.00 C ATOM 704 CG1 VAL A 86 -9.520 -1.036 -3.549 1.00 10.00 C ATOM 705 CG2 VAL A 86 -8.683 1.281 -3.118 1.00 10.00 C ATOM 706 H VAL A 86 -11.493 2.740 -3.940 1.00 0.00 H ATOM 707 N PHE A 87 -12.062 -0.515 -6.003 1.00 10.00 N ATOM 708 CA PHE A 87 -13.266 -1.277 -6.294 1.00 10.00 C ATOM 709 C PHE A 87 -12.964 -2.771 -6.332 1.00 10.00 C ATOM 710 O PHE A 87 -11.819 -3.185 -6.135 1.00 10.00 O ATOM 711 CB PHE A 87 -13.858 -0.835 -7.632 1.00 10.00 C ATOM 712 CG PHE A 87 -14.249 0.615 -7.669 1.00 10.00 C ATOM 713 CD1 PHE A 87 -15.373 1.064 -6.994 1.00 10.00 C ATOM 714 CD2 PHE A 87 -13.492 1.530 -8.385 1.00 10.00 C ATOM 715 CE1 PHE A 87 -15.737 2.397 -7.033 1.00 10.00 C ATOM 716 CE2 PHE A 87 -13.849 2.863 -8.427 1.00 10.00 C ATOM 717 CZ PHE A 87 -14.973 3.299 -7.752 1.00 10.00 C ATOM 718 H PHE A 87 -11.293 -0.497 -6.703 1.00 0.00 H ATOM 719 N GLN A 88 -13.990 -3.569 -6.588 1.00 10.00 N ATOM 720 CA GLN A 88 -13.850 -5.017 -6.666 1.00 10.00 C ATOM 721 C GLN A 88 -14.220 -5.497 -8.062 1.00 10.00 C ATOM 722 O GLN A 88 -15.031 -4.868 -8.743 1.00 10.00 O ATOM 723 CB GLN A 88 -14.757 -5.703 -5.637 1.00 10.00 C ATOM 724 CG GLN A 88 -14.328 -5.486 -4.195 1.00 10.00 C ATOM 725 CD GLN A 88 -13.694 -6.720 -3.578 1.00 10.00 C ATOM 726 OE1 GLN A 88 -13.999 -7.853 -3.960 1.00 10.00 O ATOM 727 NE2 GLN A 88 -12.818 -6.509 -2.611 1.00 10.00 N ATOM 728 HE22 GLN A 88 -12.589 -5.537 -2.319 1.00 0.00 H ATOM 729 HE21 GLN A 88 -12.357 -7.315 -2.142 1.00 0.00 H ATOM 730 H GLN A 88 -14.928 -3.147 -6.739 1.00 0.00 H ATOM 731 N GLN A 89 -13.622 -6.597 -8.490 1.00 10.00 N ATOM 732 CA GLN A 89 -13.916 -7.152 -9.797 1.00 10.00 C ATOM 733 C GLN A 89 -15.181 -8.003 -9.714 1.00 10.00 C ATOM 734 O GLN A 89 -15.464 -8.608 -8.677 1.00 10.00 O ATOM 735 CB GLN A 89 -12.734 -7.987 -10.303 1.00 10.00 C ATOM 736 CG GLN A 89 -12.815 -8.326 -11.784 1.00 10.00 C ATOM 737 CD GLN A 89 -12.967 -7.095 -12.661 1.00 10.00 C ATOM 738 OE1 GLN A 89 -12.474 -6.015 -12.339 1.00 10.00 O ATOM 739 NE2 GLN A 89 -13.657 -7.250 -13.773 1.00 10.00 N ATOM 740 HE22 GLN A 89 -14.058 -8.180 -14.011 1.00 0.00 H ATOM 741 HE21 GLN A 89 -13.800 -6.443 -14.413 1.00 0.00 H ATOM 742 H GLN A 89 -12.928 -7.072 -7.878 1.00 0.00 H ATOM 743 N GLN A 90 -15.950 -8.028 -10.791 1.00 10.00 N ATOM 744 CA GLN A 90 -17.183 -8.800 -10.829 1.00 10.00 C ATOM 745 C GLN A 90 -16.865 -10.290 -10.870 1.00 10.00 C ATOM 746 O GLN A 90 -16.064 -10.738 -11.690 1.00 10.00 O ATOM 747 CB GLN A 90 -18.034 -8.409 -12.044 1.00 10.00 C ATOM 748 CG GLN A 90 -18.320 -6.915 -12.144 1.00 10.00 C ATOM 749 CD GLN A 90 -17.207 -6.152 -12.843 1.00 10.00 C ATOM 750 OE1 GLN A 90 -16.540 -6.684 -13.728 1.00 10.00 O ATOM 751 NE2 GLN A 90 -16.985 -4.911 -12.440 1.00 10.00 N ATOM 752 HE22 GLN A 90 -17.571 -4.496 -11.688 1.00 0.00 H ATOM 753 HE21 GLN A 90 -16.224 -4.351 -12.875 1.00 0.00 H ATOM 754 H GLN A 90 -15.666 -7.483 -11.630 1.00 0.00 H ATOM 755 N THR A 91 -17.497 -11.051 -9.988 1.00 10.00 N ATOM 756 CA THR A 91 -17.277 -12.490 -9.920 1.00 10.00 C ATOM 757 C THR A 91 -18.188 -13.244 -10.887 1.00 10.00 C ATOM 758 O THR A 91 -18.314 -14.466 -10.813 1.00 10.00 O ATOM 759 CB THR A 91 -17.503 -13.023 -8.491 1.00 10.00 C ATOM 760 OG1 THR A 91 -18.574 -12.309 -7.857 1.00 10.00 O ATOM 761 CG2 THR A 91 -16.236 -12.890 -7.657 1.00 10.00 C ATOM 762 HG1 THR A 91 -18.708 -12.661 -6.942 1.00 0.00 H ATOM 763 H THR A 91 -18.168 -10.610 -9.327 1.00 0.00 H ATOM 764 N GLY A 92 -18.819 -12.505 -11.790 1.00 10.00 N ATOM 765 CA GLY A 92 -19.711 -13.117 -12.755 1.00 10.00 C ATOM 766 C GLY A 92 -21.138 -13.168 -12.255 1.00 10.00 C ATOM 767 O GLY A 92 -21.523 -12.371 -11.392 1.00 10.00 O ATOM 768 H GLY A 92 -18.672 -11.476 -11.806 1.00 0.00 H TER 769 GLY A 92 HETATM 770 N ASP A 1 -13.792 6.274 14.993 1.00 0.24 N HETATM 771 CA ASP A 1 -13.904 5.690 13.663 1.00 0.08 C HETATM 772 C ASP A 1 -12.664 4.859 13.363 1.00 0.23 C HETATM 773 O ASP A 1 -11.905 4.527 14.279 1.00 -0.39 O HETATM 774 N ASP A 1 -12.439 4.537 12.101 1.00 -0.26 N HETATM 775 CA ASP A 1 -11.281 3.745 11.741 1.00 0.16 C HETATM 776 C ASP A 1 -10.342 4.514 10.817 1.00 0.21 C HETATM 777 O ASP A 1 -10.742 5.006 9.755 1.00 -0.39 O HETATM 778 N ASP A 1 -9.098 4.627 11.247 1.00 -0.26 N HETATM 779 CA ASP A 1 -8.064 5.295 10.487 1.00 0.13 C HETATM 780 C ASP A 1 -6.886 4.362 10.294 1.00 0.20 C HETATM 781 O ASP A 1 -6.406 3.765 11.257 1.00 -0.39 O HETATM 782 N ASP A 1 -6.420 4.229 9.072 1.00 -0.27 N HETATM 783 CA ASP A 1 -5.302 3.358 8.804 1.00 0.12 C HETATM 784 C ASP A 1 -4.148 4.107 8.197 1.00 0.20 C HETATM 785 O ASP A 1 -4.342 4.869 7.252 1.00 -0.39 O HETATM 786 N ASP A 1 -2.956 3.924 8.727 1.00 -0.26 N HETATM 787 CA ASP A 1 -1.801 4.611 8.178 1.00 0.14 C HETATM 788 C ASP A 1 -0.794 3.601 7.652 1.00 0.20 C HETATM 789 O ASP A 1 -0.362 2.695 8.372 1.00 -0.39 O HETATM 790 N ASP A 1 -0.446 3.746 6.383 1.00 -0.26 N HETATM 791 CA ASP A 1 0.517 2.867 5.739 1.00 0.13 C HETATM 792 C ASP A 1 1.655 3.677 5.132 1.00 0.20 C HETATM 793 O ASP A 1 1.410 4.648 4.416 1.00 -0.39 O HETATM 794 N ASP A 1 2.888 3.298 5.414 1.00 -0.26 N HETATM 795 CA ASP A 1 4.036 3.984 4.850 1.00 0.13 C HETATM 796 C ASP A 1 4.875 3.004 4.038 1.00 0.20 C HETATM 797 O ASP A 1 5.218 1.923 4.521 1.00 -0.39 O HETATM 798 N ASP A 1 5.183 3.367 2.803 1.00 -0.26 N HETATM 799 CA ASP A 1 5.977 2.509 1.938 1.00 0.13 C HETATM 800 C ASP A 1 7.240 3.241 1.500 1.00 0.20 C HETATM 801 O ASP A 1 7.195 4.410 1.113 1.00 -0.39 O HETATM 802 N ASP A 1 8.368 2.555 1.595 1.00 -0.26 N HETATM 803 CA ASP A 1 9.652 3.137 1.240 1.00 0.16 C HETATM 804 CB ASP A 1 10.613 3.112 2.427 1.00 0.12 C HETATM 805 OG ASP A 1 10.432 4.234 3.274 1.00 -0.27 O HETATM 806 P ASP A 1 11.575 5.355 3.363 1.00 0.20 P HETATM 807 O1P ASP A 1 12.693 5.162 2.416 1.00 -0.55 O HETATM 808 O2P ASP A 1 12.014 5.656 4.738 1.00 -0.55 O HETATM 809 O3P ASP A 1 10.872 6.707 2.869 1.00 -0.55 O HETATM 810 H60 ASP A 1 11.646 3.114 2.049 1.00 0.07 H HETATM 811 H61 ASP A 1 10.437 2.195 3.008 1.00 0.07 H HETATM 812 C ASP A 1 10.269 2.394 0.068 1.00 0.21 C HETATM 813 O ASP A 1 10.267 1.164 0.025 1.00 -0.39 O HETATM 814 N ASP A 1 10.771 3.147 -0.888 1.00 -0.26 N HETATM 815 CA ASP A 1 11.376 2.570 -2.069 1.00 0.14 C HETATM 816 C ASP A 1 12.855 2.915 -2.105 1.00 0.21 C HETATM 817 O ASP A 1 13.236 4.066 -1.898 1.00 -0.39 O HETATM 818 N ASP A 1 13.685 1.918 -2.355 1.00 -0.26 N HETATM 819 CA ASP A 1 15.124 2.119 -2.379 1.00 0.16 C HETATM 820 CB ASP A 1 15.775 1.167 -1.364 1.00 0.12 C HETATM 821 OG ASP A 1 15.282 -0.157 -1.523 1.00 -0.27 O HETATM 822 P ASP A 1 14.532 -0.897 -0.319 1.00 0.20 P HETATM 823 O1P ASP A 1 14.507 -2.363 -0.445 1.00 -0.55 O HETATM 824 O2P ASP A 1 14.929 -0.426 1.019 1.00 -0.55 O HETATM 825 O3P ASP A 1 12.999 -0.469 -0.459 1.00 -0.55 O HETATM 826 H68 ASP A 1 15.548 1.516 -0.346 1.00 0.07 H HETATM 827 H69 ASP A 1 16.864 1.167 -1.518 1.00 0.07 H HETATM 828 C ASP A 1 15.682 1.876 -3.783 1.00 0.21 C HETATM 829 O ASP A 1 15.392 0.864 -4.427 1.00 -0.39 O HETATM 830 N ASP A 1 16.472 2.831 -4.255 1.00 -0.27 N HETATM 831 CA ASP A 1 17.075 2.752 -5.578 1.00 0.10 C HETATM 832 C ASP A 1 18.553 3.114 -5.508 1.00 0.06 C HETATM 833 O ASP A 1 19.119 3.205 -4.417 1.00 -0.57 O HETATM 834 OXT ASP A 1 19.192 3.318 -6.542 1.00 -0.57 O HETATM 835 CB ASP A 1 16.355 3.689 -6.554 1.00 -0.01 C HETATM 836 CG ASP A 1 16.730 3.466 -8.014 1.00 0.00 C HETATM 837 CD ASP A 1 16.380 2.077 -8.516 1.00 0.04 C HETATM 838 OE1 ASP A 1 17.104 1.118 -8.180 1.00 -0.57 O HETATM 839 OE2 ASP A 1 15.383 1.937 -9.255 1.00 -0.57 O HETATM 840 H74 ASP A 1 17.814 3.614 -8.123 1.00 0.04 H HETATM 841 H75 ASP A 1 16.195 4.205 -8.629 1.00 0.04 H HETATM 842 H72 ASP A 1 16.605 4.726 -6.287 1.00 0.03 H HETATM 843 H73 ASP A 1 15.271 3.534 -6.447 1.00 0.03 H HETATM 844 H71 ASP A 1 16.981 1.720 -5.946 1.00 0.07 H HETATM 845 H70 ASP A 1 16.659 3.631 -3.684 1.00 0.19 H HETATM 846 H67 ASP A 1 15.345 3.157 -2.089 1.00 0.08 H HETATM 847 H66 ASP A 1 13.315 1.006 -2.531 1.00 0.19 H HETATM 848 CB ASP A 1 10.683 3.082 -3.330 1.00 0.04 C HETATM 849 CG ASP A 1 10.929 2.195 -4.527 1.00 0.04 C HETATM 850 OD1 ASP A 1 11.887 2.448 -5.286 1.00 -0.57 O HETATM 851 OD2 ASP A 1 10.157 1.235 -4.714 1.00 -0.57 O HETATM 852 H64 ASP A 1 11.060 4.090 -3.555 1.00 0.05 H HETATM 853 H65 ASP A 1 9.600 3.129 -3.143 1.00 0.05 H HETATM 854 H63 ASP A 1 11.267 1.476 -2.026 1.00 0.08 H HETATM 855 H62 ASP A 1 10.733 4.142 -0.796 1.00 0.19 H HETATM 856 H59 ASP A 1 9.488 4.184 0.945 1.00 0.08 H HETATM 857 H58 ASP A 1 8.336 1.610 1.920 1.00 0.19 H HETATM 858 CB ASP A 1 5.183 1.974 0.711 1.00 -0.00 C HETATM 859 CG1 ASP A 1 5.011 3.042 -0.370 1.00 -0.05 C HETATM 860 CD1 ASP A 1 4.136 2.598 -1.522 1.00 -0.06 C HETATM 861 H55 ASP A 1 4.057 3.412 -2.257 1.00 0.02 H HETATM 862 H56 ASP A 1 3.134 2.346 -1.145 1.00 0.02 H HETATM 863 H57 ASP A 1 4.581 1.713 -2.001 1.00 0.02 H HETATM 864 H50 ASP A 1 6.004 3.300 -0.766 1.00 0.03 H HETATM 865 H51 ASP A 1 4.557 3.933 0.089 1.00 0.03 H HETATM 866 CG2 ASP A 1 3.825 1.434 1.152 1.00 -0.06 C HETATM 867 H52 ASP A 1 3.970 0.668 1.929 1.00 0.02 H HETATM 868 H53 ASP A 1 3.310 0.988 0.289 1.00 0.02 H HETATM 869 H54 ASP A 1 3.217 2.257 1.557 1.00 0.02 H HETATM 870 H49 ASP A 1 5.756 1.143 0.275 1.00 0.03 H HETATM 871 H48 ASP A 1 6.283 1.635 2.532 1.00 0.08 H HETATM 872 H47 ASP A 1 4.863 4.249 2.458 1.00 0.19 H HETATM 873 CB ASP A 1 4.910 4.662 5.934 1.00 -0.01 C HETATM 874 CG1 ASP A 1 5.219 3.708 7.078 1.00 -0.06 C HETATM 875 H41 ASP A 1 5.840 4.222 7.827 1.00 0.02 H HETATM 876 H42 ASP A 1 5.762 2.834 6.690 1.00 0.02 H HETATM 877 H43 ASP A 1 4.279 3.378 7.545 1.00 0.02 H HETATM 878 CG2 ASP A 1 6.195 5.191 5.320 1.00 -0.06 C HETATM 879 H44 ASP A 1 5.952 5.878 4.496 1.00 0.02 H HETATM 880 H45 ASP A 1 6.790 4.350 4.933 1.00 0.02 H HETATM 881 H46 ASP A 1 6.774 5.728 6.086 1.00 0.02 H HETATM 882 H40 ASP A 1 4.347 5.514 6.343 1.00 0.03 H HETATM 883 H39 ASP A 1 3.665 4.769 4.174 1.00 0.08 H HETATM 884 H38 ASP A 1 3.034 2.523 6.029 1.00 0.19 H HETATM 885 CB ASP A 1 -0.134 2.005 4.631 1.00 -0.00 C HETATM 886 CG1 ASP A 1 -1.364 1.269 5.175 1.00 -0.05 C HETATM 887 CD1 ASP A 1 -1.930 0.223 4.235 1.00 -0.06 C HETATM 888 H35 ASP A 1 -2.805 -0.254 4.701 1.00 0.02 H HETATM 889 H36 ASP A 1 -1.163 -0.539 4.030 1.00 0.02 H HETATM 890 H37 ASP A 1 -2.232 0.702 3.292 1.00 0.02 H HETATM 891 H30 ASP A 1 -2.149 2.012 5.377 1.00 0.03 H HETATM 892 H31 ASP A 1 -1.081 0.771 6.114 1.00 0.03 H HETATM 893 CG2 ASP A 1 0.880 1.018 4.073 1.00 -0.06 C HETATM 894 H32 ASP A 1 1.753 1.567 3.689 1.00 0.02 H HETATM 895 H33 ASP A 1 0.420 0.442 3.256 1.00 0.02 H HETATM 896 H34 ASP A 1 1.200 0.331 4.870 1.00 0.02 H HETATM 897 H29 ASP A 1 -0.459 2.669 3.817 1.00 0.03 H HETATM 898 H28 ASP A 1 0.931 2.194 6.504 1.00 0.08 H HETATM 899 H27 ASP A 1 -0.859 4.484 5.850 1.00 0.19 H HETATM 900 CB ASP A 1 -1.149 5.494 9.246 1.00 0.03 C HETATM 901 SG ASP A 1 -2.242 5.942 10.609 1.00 -0.17 S HETATM 902 H26 ASP A 1 -1.740 6.520 11.265 1.00 0.10 H HETATM 903 H24 ASP A 1 -0.803 6.420 8.763 1.00 0.04 H HETATM 904 H25 ASP A 1 -0.286 4.952 9.661 1.00 0.04 H HETATM 905 H23 ASP A 1 -2.132 5.249 7.345 1.00 0.08 H HETATM 906 H22 ASP A 1 -2.846 3.311 9.509 1.00 0.19 H HETATM 907 H20 ASP A 1 -5.623 2.570 8.106 1.00 0.08 H HETATM 908 H21 ASP A 1 -4.973 2.900 9.748 1.00 0.08 H HETATM 909 H19 ASP A 1 -6.844 4.736 8.322 1.00 0.19 H HETATM 910 CB ASP A 1 -7.636 6.578 11.179 1.00 -0.02 C HETATM 911 H16 ASP A 1 -6.851 7.070 10.586 1.00 0.03 H HETATM 912 H17 ASP A 1 -7.246 6.342 12.180 1.00 0.03 H HETATM 913 H18 ASP A 1 -8.501 7.251 11.271 1.00 0.03 H HETATM 914 H15 ASP A 1 -8.469 5.554 9.498 1.00 0.08 H HETATM 915 H14 ASP A 1 -8.861 4.234 12.136 1.00 0.19 H HETATM 916 CB ASP A 1 -11.710 2.441 11.044 1.00 0.09 C HETATM 917 OG1 ASP A 1 -12.894 1.917 11.666 1.00 -0.39 O HETATM 918 H10 ASP A 1 -13.150 1.113 11.229 1.00 0.21 H HETATM 919 CG2 ASP A 1 -10.600 1.405 11.108 1.00 -0.03 C HETATM 920 H11 ASP A 1 -10.929 0.484 10.605 1.00 0.03 H HETATM 921 H12 ASP A 1 -10.365 1.184 12.160 1.00 0.03 H HETATM 922 H13 ASP A 1 -9.703 1.797 10.606 1.00 0.03 H HETATM 923 H9 ASP A 1 -11.929 2.661 9.989 1.00 0.06 H HETATM 924 H8 ASP A 1 -10.737 3.491 12.663 1.00 0.08 H HETATM 925 H7 ASP A 1 -13.072 4.842 11.390 1.00 0.19 H HETATM 926 CB ASP A 1 -14.071 6.784 12.607 1.00 0.06 C HETATM 927 CG ASP A 1 -14.944 6.343 11.447 1.00 0.04 C HETATM 928 OD1 ASP A 1 -16.014 6.950 11.229 1.00 -0.57 O HETATM 929 OD2 ASP A 1 -14.565 5.382 10.742 1.00 -0.57 O HETATM 930 H5 ASP A 1 -13.078 7.054 12.219 1.00 0.05 H HETATM 931 H6 ASP A 1 -14.531 7.664 13.080 1.00 0.05 H HETATM 932 H4 ASP A 1 -14.787 5.035 13.636 1.00 0.11 H HETATM 933 H1 ASP A 1 -14.614 6.824 15.189 1.00 0.20 H HETATM 934 H2 ASP A 1 -12.976 6.864 15.033 1.00 0.20 H HETATM 935 H3 ASP A 1 -13.709 5.538 15.677 1.00 0.20 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 770 771 933 934 935 CONECT 771 770 772 926 932 CONECT 772 771 773 774 CONECT 773 772 CONECT 774 772 775 925 CONECT 775 774 776 916 924 CONECT 776 775 777 778 CONECT 777 776 CONECT 778 776 779 915 CONECT 779 778 780 910 914 CONECT 780 779 781 782 CONECT 781 780 CONECT 782 780 783 909 CONECT 783 782 784 907 908 CONECT 784 783 785 786 CONECT 785 784 CONECT 786 784 787 906 CONECT 787 786 788 900 905 CONECT 788 787 789 790 CONECT 789 788 CONECT 790 788 791 899 CONECT 791 790 792 885 898 CONECT 792 791 793 794 CONECT 793 792 CONECT 794 792 795 884 CONECT 795 794 796 873 883 CONECT 796 795 797 798 CONECT 797 796 CONECT 798 796 799 872 CONECT 799 798 800 858 871 CONECT 800 799 801 802 CONECT 801 800 CONECT 802 800 803 857 CONECT 803 802 804 812 856 CONECT 804 803 805 810 811 CONECT 805 804 806 CONECT 806 805 807 808 809 CONECT 807 806 CONECT 808 806 CONECT 809 806 CONECT 810 804 CONECT 811 804 CONECT 812 803 813 814 CONECT 813 812 CONECT 814 812 815 855 CONECT 815 814 816 848 854 CONECT 816 815 817 818 CONECT 817 816 CONECT 818 816 819 847 CONECT 819 818 820 828 846 CONECT 820 819 821 826 827 CONECT 821 820 822 CONECT 822 821 823 824 825 CONECT 823 822 CONECT 824 822 CONECT 825 822 CONECT 826 820 CONECT 827 820 CONECT 828 819 829 830 CONECT 829 828 CONECT 830 828 831 845 CONECT 831 830 832 835 844 CONECT 832 831 833 834 CONECT 833 832 CONECT 834 832 CONECT 835 831 836 842 843 CONECT 836 835 837 840 841 CONECT 837 836 838 839 CONECT 838 837 CONECT 839 837 CONECT 840 836 CONECT 841 836 CONECT 842 835 CONECT 843 835 CONECT 844 831 CONECT 845 830 CONECT 846 819 CONECT 847 818 CONECT 848 815 849 852 853 CONECT 849 848 850 851 CONECT 850 849 CONECT 851 849 CONECT 852 848 CONECT 853 848 CONECT 854 815 CONECT 855 814 CONECT 856 803 CONECT 857 802 CONECT 858 799 859 866 870 CONECT 859 858 860 864 865 CONECT 860 859 861 862 863 CONECT 861 860 CONECT 862 860 CONECT 863 860 CONECT 864 859 CONECT 865 859 CONECT 866 858 867 868 869 CONECT 867 866 CONECT 868 866 CONECT 869 866 CONECT 870 858 CONECT 871 799 CONECT 872 798 CONECT 873 795 874 878 882 CONECT 874 873 875 876 877 CONECT 875 874 CONECT 876 874 CONECT 877 874 CONECT 878 873 879 880 881 CONECT 879 878 CONECT 880 878 CONECT 881 878 CONECT 882 873 CONECT 883 795 CONECT 884 794 CONECT 885 791 886 893 897 CONECT 886 885 887 891 892 CONECT 887 886 888 889 890 CONECT 888 887 CONECT 889 887 CONECT 890 887 CONECT 891 886 CONECT 892 886 CONECT 893 885 894 895 896 CONECT 894 893 CONECT 895 893 CONECT 896 893 CONECT 897 885 CONECT 898 791 CONECT 899 790 CONECT 900 787 901 903 904 CONECT 901 900 902 CONECT 902 901 CONECT 903 900 CONECT 904 900 CONECT 905 787 CONECT 906 786 CONECT 907 783 CONECT 908 783 CONECT 909 782 CONECT 910 779 911 912 913 CONECT 911 910 CONECT 912 910 CONECT 913 910 CONECT 914 779 CONECT 915 778 CONECT 916 775 917 919 923 CONECT 917 916 918 CONECT 918 917 CONECT 919 916 920 921 922 CONECT 920 919 CONECT 921 919 CONECT 922 919 CONECT 923 916 CONECT 924 775 CONECT 925 774 CONECT 926 771 927 930 931 CONECT 927 926 928 929 CONECT 928 927 CONECT 929 927 CONECT 930 926 CONECT 931 926 CONECT 932 771 CONECT 933 770 CONECT 934 770 CONECT 935 770 MASTER 0 0 0 0 0 0 0 0 934 1 170 6 END
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Structure:
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Entries with 90% protein sequence similarity cutoff in PDBbind
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Check Database
Protein Sequence Similarity
6k5t
RCSB PDB
PDBbind
12aa, >6K5T_2|Chain... at 100%
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
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PDBbind
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12-mer
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RCSB PDB
PDBbind
12-mer
1w80
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PDBbind
12-mer
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RCSB PDB
PDBbind
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RCSB PDB
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RCSB PDB
PDBbind
12-mer
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RCSB PDB
PDBbind
12-mer
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RCSB PDB
PDBbind
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PDBbind
12-mer
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RCSB PDB
PDBbind
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PDBbind
12-mer
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RCSB PDB
PDBbind
12-mer
2kff
RCSB PDB
PDBbind
12-mer
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RCSB PDB
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12-mer
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RCSB PDB
PDBbind
12-mer
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RCSB PDB
PDBbind
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PDBbind
12-mer
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RCSB PDB
PDBbind
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PDBbind
12-mer
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RCSB PDB
PDBbind
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PDBbind
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RCSB PDB
PDBbind
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PDBbind
12-mer
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12-mer
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12-mer
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PDBbind
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PDBbind
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RCSB PDB
PDBbind
12-mer
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RCSB PDB
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12-mer
3ds4
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PDBbind
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PDBbind
12-mer
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RCSB PDB
PDBbind
12-mer
3ggw
RCSB PDB
PDBbind
12-mer
3hs8
RCSB PDB
PDBbind
12-mer
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PDBbind
12-mer
3i5r
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PDBbind
12-mer
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PDBbind
12-mer
3ivq
RCSB PDB
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RCSB PDB
PDBbind
12-mer
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PDBbind
12-mer
3tsz
RCSB PDB
PDBbind
12-mer
3u2q
RCSB PDB
PDBbind
12-mer
3ued
RCSB PDB
PDBbind
12-mer
3uef
RCSB PDB
PDBbind
12-mer
3ueo
RCSB PDB
PDBbind
12-mer
3uvw
RCSB PDB
PDBbind
12-mer
4a4c
RCSB PDB
PDBbind
12-mer
4b8p
RCSB PDB
PDBbind
12-mer
4ba3
RCSB PDB
PDBbind
12-mer
4cc2
RCSB PDB
PDBbind
12-mer
4cc3
RCSB PDB
PDBbind
12-mer
4cc7
RCSB PDB
PDBbind
12-mer
4dow
RCSB PDB
PDBbind
12-mer
4gao
RCSB PDB
PDBbind
12-mer
4gq6
RCSB PDB
PDBbind
12-mer
4gw1
RCSB PDB
PDBbind
12-mer
4gw5
RCSB PDB
PDBbind
12-mer
4hy9
RCSB PDB
PDBbind
12-mer
4j26
RCSB PDB
PDBbind
12-mer
4jfx
RCSB PDB
PDBbind
12-mer
4jfz
RCSB PDB
PDBbind
12-mer
4jg0
RCSB PDB
PDBbind
12-mer
4jg1
RCSB PDB
PDBbind
12-mer
4l58
RCSB PDB
PDBbind
12-mer
4qh7
RCSB PDB
PDBbind
12-mer
4rxz
RCSB PDB
PDBbind
12-mer
4twt
RCSB PDB
PDBbind
12-mer
4u7t
RCSB PDB
PDBbind
12-mer
4ux9
RCSB PDB
PDBbind
12-mer
4w50
RCSB PDB
PDBbind
12-mer
4wht
RCSB PDB
PDBbind
12-mer
4why
RCSB PDB
PDBbind
12-mer
4x8p
RCSB PDB
PDBbind
12-mer
4yhz
RCSB PDB
PDBbind
12-mer
4ym4
RCSB PDB
PDBbind
12-mer
4z2o
RCSB PDB
PDBbind
12-mer
4z2p
RCSB PDB
PDBbind
12-mer
4z68
RCSB PDB
PDBbind
12-mer
4znx
RCSB PDB
PDBbind
12-mer
5b56
RCSB PDB
PDBbind
12-mer
5d2a
RCSB PDB
PDBbind
12-mer
5eeq
RCSB PDB
PDBbind
12-mer
5esq
RCSB PDB
PDBbind
12-mer
5etu
RCSB PDB
PDBbind
12-mer
5euk
RCSB PDB
PDBbind
12-mer
5f88
RCSB PDB
PDBbind
12-mer
5ff6
RCSB PDB
PDBbind
12-mer
5ggp
RCSB PDB
PDBbind
12-mer
5gr9
RCSB PDB
PDBbind
12-mer
5huw
RCSB PDB
PDBbind
12-mer
5huy
RCSB PDB
PDBbind
12-mer
5hyq
RCSB PDB
PDBbind
12-mer
5i2i
RCSB PDB
PDBbind
12-mer
5icy
RCSB PDB
PDBbind
12-mer
5icz
RCSB PDB
PDBbind
12-mer
5id1
RCSB PDB
PDBbind
12-mer
5ih2
RCSB PDB
PDBbind
12-mer
5iop
RCSB PDB
PDBbind
12-mer
5ir1
RCSB PDB
PDBbind
12-mer
5itf
RCSB PDB
PDBbind
12-mer
5iv2
RCSB PDB
PDBbind
12-mer
5ivn
RCSB PDB
PDBbind
12-mer
5ivz
RCSB PDB
PDBbind
12-mer
5ixq
RCSB PDB
PDBbind
12-mer
5iyv
RCSB PDB
PDBbind
12-mer
5lgr
RCSB PDB
PDBbind
12-mer
5moc
RCSB PDB
PDBbind
12-mer
5n7x
RCSB PDB
PDBbind
12-mer
5n8j
RCSB PDB
PDBbind
12-mer
5t1k
RCSB PDB
PDBbind
12-mer
5t1l
RCSB PDB
PDBbind
12-mer
5t1m
RCSB PDB
PDBbind
12-mer
5tbn
RCSB PDB
PDBbind
12-mer
5th2
RCSB PDB
PDBbind
12-mer
5v1d
RCSB PDB
PDBbind
12-mer
5w4s
RCSB PDB
PDBbind
12-mer
5w5s
RCSB PDB
PDBbind
12-mer
5w5u
RCSB PDB
PDBbind
12-mer
5w6i
RCSB PDB
PDBbind
12-mer
5w6r
RCSB PDB
PDBbind
12-mer
5w6t
RCSB PDB
PDBbind
12-mer
5w6u
RCSB PDB
PDBbind
12-mer
5wle
RCSB PDB
PDBbind
12-mer
5wxf
RCSB PDB
PDBbind
12-mer
5wxo
RCSB PDB
PDBbind
12-mer
5xup
RCSB PDB
PDBbind
12-mer
5xwr
RCSB PDB
PDBbind
12-mer
5xxk
RCSB PDB
PDBbind
12-mer
5y1u
RCSB PDB
PDBbind
12-mer
5y59
RCSB PDB
PDBbind
12-mer
6bgg
RCSB PDB
PDBbind
12-mer
6e83
RCSB PDB
PDBbind
12-mer
6f7t
RCSB PDB
PDBbind
12-mer
6f8g
RCSB PDB
PDBbind
12-mer
6rr0
RCSB PDB
PDBbind
12-mer
6qtr
RCSB PDB
PDBbind
12-mer
6qto
RCSB PDB
PDBbind
12-mer
6pit
RCSB PDB
PDBbind
12-mer
6peu
RCSB PDB
PDBbind
12-mer
6o3x
RCSB PDB
PDBbind
12-mer
6nk0
RCSB PDB
PDBbind
12-mer
6mm5
RCSB PDB
PDBbind
12-mer
6k5t
RCSB PDB
PDBbind
12-mer
6iam
RCSB PDB
PDBbind
12-mer
6hy2
RCSB PDB
PDBbind
12-mer
6byk
RCSB PDB
PDBbind
12-mer
6bw4
RCSB PDB
PDBbind
12-mer
6bw3
RCSB PDB
PDBbind
12-mer
6a8g
RCSB PDB
PDBbind
12-mer
5zop
RCSB PDB
PDBbind
12-mer
Entry Information
PDB ID
6k5r
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
SUMO2
Ligand Name
12-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=53.5uM
Release Year
2019
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) J.Biol.Chem. Vol. 294: pp. 14546-14561
Ligand Properties
Formula
C
4
8
H
8
5
N
1
2
O
2
8
P
2
S
Molecular Weight
1372.260
Exact Mass
1371.480
No. of atoms
176
No. of bonds
175
Polar Surface Area
722.99
LOGP Value
-4.93 (
Computed with XLOGP3
)
-4.82 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 13
No. of Hydrogen Bond Acceptors: 26
No. of Rotatable Bonds: 50
No. of Nitrogen and Oxygen Atoms: 40
No. of Rings: 0
Canonical SMILES
SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)COP(O)(O)O)CC(=O)O)COP(O)(O)O)[C@H](CC)C)C(C)C)[C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)O)[NH3+])C
InChI String
InChI=1S/C48H86N12O28P2S/c1-9-20(5)35(45(76)56-28(17-88-90(84,85)86)42(73)54-26(14-33(67)68)40(71)55-27(16-87-89(81,82)83)41(72)53-25(48(79)80)11-12-31(63)64)59-44(75)34(19(3)4)57-46(77)36(21(6)10-2)58-43(74)29(18-91)52-30(62)15-50-38(69)22(7)51-47(78)37(23(8)61)60-39(70)24(49)13-32(65)66/h19-29,34-37,61,81-86,89-91H,9-18,49H2,1-8H3,(H,50,69)(H,51,78)(H,52,62)(H,53,72)(H,54,73)(H,55,71)(H,56,76)(H,57,77)(H,58,74)(H,59,75)(H,60,70)(H,63,64)(H,65,66)(H,67,68)(H,79,80)/p+1/t20-,21-,22-,23+,24-,25-,26-,27-,28-,29-,34-,35-,36-,37-/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):
P55854
P19893
Entrez Gene ID
NCBI Entrez Gene ID:
6612
ASD
Information of known allosteric effects of PDB entries
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