Browse entries in the PDBbind-CN Database
HEADER 6BNH_COMPLEX COMPND 6BNH_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 83 SER GLU GLU GLU ASP LYS CYS LYS PRO MET SER TYR GLU SEQRES 2 A 83 GLU LYS ARG GLN LEU SER LEU ASP ILE ASN LYS LEU PRO SEQRES 3 A 83 GLY GLU LYS LEU GLY ARG VAL VAL HIS ILE ILE GLN SER SEQRES 4 A 83 ARG GLU PRO SER LEU LYS ASN SER ASN PRO ASP GLU ILE SEQRES 5 A 83 GLU ILE ASP PHE GLU THR LEU LYS PRO SER THR LEU ARG SEQRES 6 A 83 GLU LEU GLU ARG TYR VAL THR SER CYS LEU ARG LYS LYS SEQRES 7 A 83 ARG LYS PRO GLN ALA HET LYS A 84 267 ATOM 1 N SER A 1 -24.245 2.995 7.296 1.00 0.00 N ATOM 2 CA SER A 1 -23.002 2.230 7.516 1.00 0.00 C ATOM 3 C SER A 1 -22.272 2.001 6.192 1.00 0.00 C ATOM 4 O SER A 1 -21.360 1.175 6.101 1.00 0.00 O ATOM 5 CB SER A 1 -23.346 0.887 8.169 1.00 0.00 C ATOM 6 OG SER A 1 -24.021 1.082 9.400 1.00 0.00 O ATOM 7 HG SER A 1 -24.232 0.202 9.802 1.00 0.00 H ATOM 8 HN3 SER A 1 -24.868 2.465 6.654 1.00 0.00 H ATOM 9 HN2 SER A 1 -24.013 3.917 6.874 1.00 0.00 H ATOM 10 HN1 SER A 1 -24.727 3.141 8.206 1.00 0.00 H ATOM 11 N GLU A 2 -22.676 2.742 5.164 1.00 0.00 N ATOM 12 CA GLU A 2 -22.151 2.532 3.824 1.00 0.00 C ATOM 13 C GLU A 2 -21.003 3.484 3.488 1.00 0.00 C ATOM 14 O GLU A 2 -20.413 3.370 2.422 1.00 0.00 O ATOM 15 CB GLU A 2 -23.261 2.690 2.776 1.00 0.00 C ATOM 16 CG GLU A 2 -24.433 1.729 2.944 1.00 0.00 C ATOM 17 CD GLU A 2 -25.359 2.112 4.082 1.00 0.00 C ATOM 18 OE1 GLU A 2 -25.225 1.543 5.188 1.00 0.00 O ATOM 19 OE2 GLU A 2 -26.221 2.989 3.881 1.00 0.00 O ATOM 20 H GLU A 2 -23.383 3.488 5.322 1.00 0.00 H ATOM 21 N GLU A 3 -20.669 4.405 4.393 1.00 0.00 N ATOM 22 CA GLU A 3 -19.629 5.399 4.124 1.00 0.00 C ATOM 23 C GLU A 3 -18.293 4.709 3.880 1.00 0.00 C ATOM 24 O GLU A 3 -17.540 5.076 2.975 1.00 0.00 O ATOM 25 CB GLU A 3 -19.506 6.379 5.303 1.00 0.00 C ATOM 26 CG GLU A 3 -18.529 7.522 5.066 1.00 0.00 C ATOM 27 CD GLU A 3 -18.861 8.342 3.837 1.00 0.00 C ATOM 28 OE1 GLU A 3 -17.935 8.646 3.055 1.00 0.00 O ATOM 29 OE2 GLU A 3 -20.048 8.684 3.644 1.00 0.00 O ATOM 30 H GLU A 3 -21.159 4.417 5.310 1.00 0.00 H ATOM 31 N GLU A 4 -18.021 3.690 4.677 1.00 0.00 N ATOM 32 CA GLU A 4 -16.776 2.942 4.571 1.00 0.00 C ATOM 33 C GLU A 4 -16.681 2.222 3.226 1.00 0.00 C ATOM 34 O GLU A 4 -15.584 1.994 2.713 1.00 0.00 O ATOM 35 CB GLU A 4 -16.640 1.929 5.718 1.00 0.00 C ATOM 36 CG GLU A 4 -16.445 2.556 7.096 1.00 0.00 C ATOM 37 CD GLU A 4 -17.608 3.427 7.531 1.00 0.00 C ATOM 38 OE1 GLU A 4 -17.379 4.607 7.867 1.00 0.00 O ATOM 39 OE2 GLU A 4 -18.755 2.942 7.519 1.00 0.00 O ATOM 40 H GLU A 4 -18.716 3.415 5.400 1.00 0.00 H ATOM 41 N ASP A 5 -17.829 1.863 2.659 1.00 0.00 N ATOM 42 CA ASP A 5 -17.858 1.160 1.378 1.00 0.00 C ATOM 43 C ASP A 5 -18.185 2.116 0.232 1.00 0.00 C ATOM 44 O ASP A 5 -18.282 1.699 -0.924 1.00 0.00 O ATOM 45 CB ASP A 5 -18.879 0.011 1.395 1.00 0.00 C ATOM 46 CG ASP A 5 -18.628 -0.990 2.505 1.00 0.00 C ATOM 47 OD1 ASP A 5 -19.558 -1.251 3.295 1.00 0.00 O ATOM 48 OD2 ASP A 5 -17.500 -1.519 2.595 1.00 0.00 O ATOM 49 H ASP A 5 -18.725 2.087 3.137 1.00 0.00 H ATOM 50 N LYS A 6 -18.348 3.397 0.549 1.00 0.00 N ATOM 51 CA LYS A 6 -18.745 4.383 -0.446 1.00 0.00 C ATOM 52 C LYS A 6 -17.519 5.084 -1.018 1.00 0.00 C ATOM 53 O LYS A 6 -17.603 5.795 -2.020 1.00 0.00 O ATOM 54 CB LYS A 6 -19.710 5.401 0.180 1.00 0.00 C ATOM 55 CG LYS A 6 -20.283 6.414 -0.814 1.00 0.00 C ATOM 56 CD LYS A 6 -20.837 5.730 -2.056 1.00 0.00 C ATOM 57 CE LYS A 6 -21.352 6.740 -3.067 1.00 0.00 C ATOM 58 NZ LYS A 6 -20.298 7.705 -3.483 1.00 0.00 N ATOM 59 HZ1 LYS A 6 -19.958 8.226 -2.649 1.00 0.00 H ATOM 60 HZ2 LYS A 6 -19.507 7.187 -3.916 1.00 0.00 H ATOM 61 HZ3 LYS A 6 -20.695 8.374 -4.173 1.00 0.00 H ATOM 62 H LYS A 6 -18.188 3.702 1.530 1.00 0.00 H ATOM 63 N CYS A 7 -16.379 4.871 -0.376 1.00 0.00 N ATOM 64 CA CYS A 7 -15.126 5.448 -0.838 1.00 0.00 C ATOM 65 C CYS A 7 -14.841 4.974 -2.259 1.00 0.00 C ATOM 66 O CYS A 7 -14.815 3.772 -2.530 1.00 0.00 O ATOM 67 CB CYS A 7 -13.980 5.055 0.101 1.00 0.00 C ATOM 68 SG CYS A 7 -12.545 6.149 0.005 1.00 0.00 S ATOM 69 H CYS A 7 -16.380 4.277 0.478 1.00 0.00 H ATOM 70 N LYS A 8 -14.660 5.933 -3.158 1.00 0.00 N ATOM 71 CA LYS A 8 -14.504 5.659 -4.580 1.00 0.00 C ATOM 72 C LYS A 8 -13.333 4.717 -4.861 1.00 0.00 C ATOM 73 O LYS A 8 -12.335 4.704 -4.136 1.00 0.00 O ATOM 74 CB LYS A 8 -14.326 6.966 -5.342 1.00 0.00 C ATOM 75 CG LYS A 8 -13.076 7.730 -4.978 1.00 0.00 C ATOM 76 CD LYS A 8 -12.866 8.862 -5.953 1.00 0.00 C ATOM 77 CE LYS A 8 -11.537 9.565 -5.726 1.00 0.00 C ATOM 78 NZ LYS A 8 -11.309 10.657 -6.708 1.00 0.00 N ATOM 79 HZ1 LYS A 8 -11.308 10.262 -7.670 1.00 0.00 H ATOM 80 HZ2 LYS A 8 -12.069 11.362 -6.623 1.00 0.00 H ATOM 81 HZ3 LYS A 8 -10.392 11.108 -6.516 1.00 0.00 H ATOM 82 H LYS A 8 -14.628 6.921 -2.834 1.00 0.00 H ATOM 83 N PRO A 9 -13.445 3.925 -5.939 1.00 0.00 N ATOM 84 CA PRO A 9 -12.448 2.916 -6.292 1.00 0.00 C ATOM 85 C PRO A 9 -11.163 3.539 -6.811 1.00 0.00 C ATOM 86 O PRO A 9 -11.184 4.535 -7.538 1.00 0.00 O ATOM 87 CB PRO A 9 -13.138 2.102 -7.388 1.00 0.00 C ATOM 88 CG PRO A 9 -14.099 3.050 -8.015 1.00 0.00 C ATOM 89 CD PRO A 9 -14.549 3.977 -6.918 1.00 0.00 C ATOM 90 N MET A 10 -10.048 2.957 -6.412 1.00 0.00 N ATOM 91 CA MET A 10 -8.744 3.449 -6.800 1.00 0.00 C ATOM 92 C MET A 10 -8.443 3.056 -8.243 1.00 0.00 C ATOM 93 O MET A 10 -8.332 1.872 -8.558 1.00 0.00 O ATOM 94 CB MET A 10 -7.673 2.909 -5.857 1.00 0.00 C ATOM 95 CG MET A 10 -6.335 3.597 -6.037 1.00 0.00 C ATOM 96 SD MET A 10 -6.299 5.276 -5.384 1.00 0.00 S ATOM 97 CE MET A 10 -5.808 4.989 -3.696 1.00 0.00 C ATOM 98 H MET A 10 -10.108 2.119 -5.800 1.00 0.00 H ATOM 99 N SER A 11 -8.329 4.056 -9.114 1.00 0.00 N ATOM 100 CA SER A 11 -8.128 3.824 -10.542 1.00 0.00 C ATOM 101 C SER A 11 -6.745 3.235 -10.814 1.00 0.00 C ATOM 102 O SER A 11 -5.898 3.217 -9.924 1.00 0.00 O ATOM 103 CB SER A 11 -8.292 5.137 -11.310 1.00 0.00 C ATOM 104 OG SER A 11 -9.391 5.883 -10.813 1.00 0.00 O ATOM 105 HG SER A 11 -9.242 6.091 -9.857 1.00 0.00 H ATOM 106 H SER A 11 -8.385 5.035 -8.766 1.00 0.00 H ATOM 107 N TYR A 12 -6.514 2.766 -12.037 1.00 0.00 N ATOM 108 CA TYR A 12 -5.225 2.178 -12.406 1.00 0.00 C ATOM 109 C TYR A 12 -4.072 3.128 -12.103 1.00 0.00 C ATOM 110 O TYR A 12 -3.135 2.769 -11.382 1.00 0.00 O ATOM 111 CB TYR A 12 -5.215 1.784 -13.892 1.00 0.00 C ATOM 112 CG TYR A 12 -3.826 1.567 -14.467 1.00 0.00 C ATOM 113 CD1 TYR A 12 -2.864 0.866 -13.759 1.00 0.00 C ATOM 114 CD2 TYR A 12 -3.479 2.075 -15.711 1.00 0.00 C ATOM 115 CE1 TYR A 12 -1.597 0.672 -14.263 1.00 0.00 C ATOM 116 CE2 TYR A 12 -2.212 1.885 -16.230 1.00 0.00 C ATOM 117 CZ TYR A 12 -1.274 1.185 -15.502 1.00 0.00 C ATOM 118 OH TYR A 12 -0.010 0.996 -16.018 1.00 0.00 O ATOM 119 HH TYR A 12 0.534 0.478 -15.373 1.00 0.00 H ATOM 120 H TYR A 12 -7.269 2.818 -12.750 1.00 0.00 H ATOM 121 N GLU A 13 -4.143 4.332 -12.645 1.00 0.00 N ATOM 122 CA GLU A 13 -3.081 5.312 -12.466 1.00 0.00 C ATOM 123 C GLU A 13 -2.891 5.654 -10.993 1.00 0.00 C ATOM 124 O GLU A 13 -1.803 6.056 -10.571 1.00 0.00 O ATOM 125 CB GLU A 13 -3.392 6.568 -13.270 1.00 0.00 C ATOM 126 CG GLU A 13 -3.385 6.333 -14.768 1.00 0.00 C ATOM 127 CD GLU A 13 -3.788 7.569 -15.545 1.00 0.00 C ATOM 128 OE1 GLU A 13 -4.943 7.640 -16.012 1.00 0.00 O ATOM 129 OE2 GLU A 13 -2.954 8.488 -15.677 1.00 0.00 O ATOM 130 H GLU A 13 -4.977 4.585 -13.213 1.00 0.00 H ATOM 131 N GLU A 14 -3.940 5.458 -10.208 1.00 0.00 N ATOM 132 CA GLU A 14 -3.880 5.724 -8.788 1.00 0.00 C ATOM 133 C GLU A 14 -3.242 4.542 -8.073 1.00 0.00 C ATOM 134 O GLU A 14 -2.364 4.718 -7.238 1.00 0.00 O ATOM 135 CB GLU A 14 -5.278 5.973 -8.235 1.00 0.00 C ATOM 136 CG GLU A 14 -5.941 7.252 -8.716 1.00 0.00 C ATOM 137 CD GLU A 14 -7.328 7.436 -8.126 1.00 0.00 C ATOM 138 OE1 GLU A 14 -8.288 6.835 -8.653 1.00 0.00 O ATOM 139 OE2 GLU A 14 -7.470 8.180 -7.131 1.00 0.00 O ATOM 140 H GLU A 14 -4.826 5.105 -10.622 1.00 0.00 H ATOM 141 N LYS A 15 -3.707 3.340 -8.408 1.00 0.00 N ATOM 142 CA LYS A 15 -3.137 2.105 -7.906 1.00 0.00 C ATOM 143 C LYS A 15 -1.635 2.034 -8.139 1.00 0.00 C ATOM 144 O LYS A 15 -0.871 1.723 -7.224 1.00 0.00 O ATOM 145 CB LYS A 15 -3.805 0.907 -8.571 1.00 0.00 C ATOM 146 CG LYS A 15 -5.187 0.602 -8.024 1.00 0.00 C ATOM 147 CD LYS A 15 -5.625 -0.803 -8.401 1.00 0.00 C ATOM 148 CE LYS A 15 -6.823 -1.264 -7.585 1.00 0.00 C ATOM 149 NZ LYS A 15 -7.458 -2.471 -8.171 1.00 0.00 N ATOM 150 HZ1 LYS A 15 -7.782 -2.257 -9.136 1.00 0.00 H ATOM 151 HZ2 LYS A 15 -6.765 -3.246 -8.201 1.00 0.00 H ATOM 152 HZ3 LYS A 15 -8.270 -2.753 -7.586 1.00 0.00 H ATOM 153 H LYS A 15 -4.516 3.285 -9.059 1.00 0.00 H ATOM 154 N ARG A 16 -1.220 2.305 -9.369 1.00 0.00 N ATOM 155 CA ARG A 16 0.195 2.316 -9.704 1.00 0.00 C ATOM 156 C ARG A 16 0.931 3.314 -8.845 1.00 0.00 C ATOM 157 O ARG A 16 1.971 2.987 -8.269 1.00 0.00 O ATOM 158 CB ARG A 16 0.403 2.626 -11.194 1.00 0.00 C ATOM 159 CG ARG A 16 1.718 3.336 -11.508 1.00 0.00 C ATOM 160 CD ARG A 16 2.059 3.272 -12.984 1.00 0.00 C ATOM 161 NE ARG A 16 3.124 4.205 -13.342 1.00 0.00 N ATOM 162 CZ ARG A 16 3.988 4.007 -14.339 1.00 0.00 C ATOM 163 NH1 ARG A 16 3.953 2.879 -15.043 1.00 0.00 N ATOM 164 NH2 ARG A 16 4.897 4.932 -14.617 1.00 0.00 N ATOM 165 HE ARG A 16 3.215 5.078 -12.785 1.00 0.00 H ATOM 166 HH12 ARG A 16 4.629 2.729 -15.819 1.00 0.00 H ATOM 167 HH11 ARG A 16 3.250 2.147 -14.817 1.00 0.00 H ATOM 168 HH22 ARG A 16 5.572 4.781 -15.394 1.00 0.00 H ATOM 169 HH21 ARG A 16 4.935 5.808 -14.058 1.00 0.00 H ATOM 170 H ARG A 16 -1.921 2.514 -10.109 1.00 0.00 H ATOM 171 N GLN A 17 0.390 4.517 -8.723 1.00 0.00 N ATOM 172 CA GLN A 17 1.055 5.511 -7.925 1.00 0.00 C ATOM 173 C GLN A 17 1.044 5.084 -6.464 1.00 0.00 C ATOM 174 O GLN A 17 2.028 5.252 -5.775 1.00 0.00 O ATOM 175 CB GLN A 17 0.450 6.911 -8.122 1.00 0.00 C ATOM 176 CG GLN A 17 1.274 7.998 -7.459 1.00 0.00 C ATOM 177 CD GLN A 17 2.662 8.103 -8.059 1.00 0.00 C ATOM 178 OE1 GLN A 17 2.846 7.912 -9.263 1.00 0.00 O ATOM 179 NE2 GLN A 17 3.653 8.365 -7.229 1.00 0.00 N ATOM 180 HE22 GLN A 17 3.458 8.520 -6.219 1.00 0.00 H ATOM 181 HE21 GLN A 17 4.629 8.416 -7.584 1.00 0.00 H ATOM 182 H GLN A 17 -0.507 4.740 -9.200 1.00 0.00 H ATOM 183 N LEU A 18 -0.042 4.449 -6.039 1.00 0.00 N ATOM 184 CA LEU A 18 -0.201 3.998 -4.663 1.00 0.00 C ATOM 185 C LEU A 18 0.867 3.000 -4.279 1.00 0.00 C ATOM 186 O LEU A 18 1.485 3.122 -3.224 1.00 0.00 O ATOM 187 CB LEU A 18 -1.577 3.373 -4.435 1.00 0.00 C ATOM 188 CG LEU A 18 -2.473 4.093 -3.420 1.00 0.00 C ATOM 189 CD1 LEU A 18 -2.900 3.173 -2.297 1.00 0.00 C ATOM 190 CD2 LEU A 18 -1.789 5.308 -2.831 1.00 0.00 C ATOM 191 H LEU A 18 -0.810 4.266 -6.716 1.00 0.00 H ATOM 192 N SER A 19 1.081 2.011 -5.136 1.00 0.00 N ATOM 193 CA SER A 19 2.108 1.021 -4.887 1.00 0.00 C ATOM 194 C SER A 19 3.465 1.715 -4.783 1.00 0.00 C ATOM 195 O SER A 19 4.366 1.261 -4.074 1.00 0.00 O ATOM 196 CB SER A 19 2.116 -0.037 -5.993 1.00 0.00 C ATOM 197 OG SER A 19 2.529 0.503 -7.242 1.00 0.00 O ATOM 198 HG SER A 19 1.908 1.226 -7.509 1.00 0.00 H ATOM 199 H SER A 19 0.504 1.945 -5.998 1.00 0.00 H ATOM 200 N LEU A 20 3.581 2.834 -5.493 1.00 0.00 N ATOM 201 CA LEU A 20 4.777 3.670 -5.440 1.00 0.00 C ATOM 202 C LEU A 20 4.828 4.539 -4.165 1.00 0.00 C ATOM 203 O LEU A 20 5.842 4.546 -3.474 1.00 0.00 O ATOM 204 CB LEU A 20 4.854 4.544 -6.695 1.00 0.00 C ATOM 205 CG LEU A 20 4.990 3.770 -8.009 1.00 0.00 C ATOM 206 CD1 LEU A 20 4.851 4.694 -9.214 1.00 0.00 C ATOM 207 CD2 LEU A 20 6.319 3.043 -8.048 1.00 0.00 C ATOM 208 H LEU A 20 2.793 3.123 -6.107 1.00 0.00 H ATOM 209 N ASP A 21 3.754 5.281 -3.856 1.00 0.00 N ATOM 210 CA ASP A 21 3.693 6.088 -2.645 1.00 0.00 C ATOM 211 C ASP A 21 3.983 5.230 -1.422 1.00 0.00 C ATOM 212 O ASP A 21 4.690 5.640 -0.497 1.00 0.00 O ATOM 213 CB ASP A 21 2.343 6.767 -2.496 1.00 0.00 C ATOM 214 CG ASP A 21 1.710 7.209 -3.799 1.00 0.00 C ATOM 215 OD1 ASP A 21 0.508 6.953 -4.011 1.00 0.00 O ATOM 216 OD2 ASP A 21 2.409 7.864 -4.603 1.00 0.00 O ATOM 217 H ASP A 21 2.939 5.280 -4.502 1.00 0.00 H ATOM 218 N ILE A 22 3.453 4.022 -1.450 1.00 0.00 N ATOM 219 CA ILE A 22 3.696 3.042 -0.409 1.00 0.00 C ATOM 220 C ILE A 22 5.171 2.653 -0.341 1.00 0.00 C ATOM 221 O ILE A 22 5.762 2.612 0.735 1.00 0.00 O ATOM 222 CB ILE A 22 2.838 1.790 -0.625 1.00 0.00 C ATOM 223 CG1 ILE A 22 1.385 2.073 -0.234 1.00 0.00 C ATOM 224 CG2 ILE A 22 3.393 0.631 0.177 1.00 0.00 C ATOM 225 CD1 ILE A 22 0.422 0.997 -0.677 1.00 0.00 C ATOM 226 H ILE A 22 2.838 3.763 -2.248 1.00 0.00 H ATOM 227 N ASN A 23 5.770 2.384 -1.491 1.00 0.00 N ATOM 228 CA ASN A 23 7.158 1.937 -1.532 1.00 0.00 C ATOM 229 C ASN A 23 8.123 3.085 -1.222 1.00 0.00 C ATOM 230 O ASN A 23 9.313 2.860 -0.987 1.00 0.00 O ATOM 231 CB ASN A 23 7.480 1.280 -2.887 1.00 0.00 C ATOM 232 CG ASN A 23 8.214 2.183 -3.875 1.00 0.00 C ATOM 233 OD1 ASN A 23 7.603 2.892 -4.670 1.00 0.00 O ATOM 234 ND2 ASN A 23 9.536 2.136 -3.852 1.00 0.00 N ATOM 235 HD22 ASN A 23 10.023 1.525 -3.166 1.00 0.00 H ATOM 236 HD21 ASN A 23 10.088 2.710 -4.520 1.00 0.00 H ATOM 237 H ASN A 23 5.242 2.493 -2.380 1.00 0.00 H ATOM 238 N LYS A 24 7.613 4.316 -1.230 1.00 0.00 N ATOM 239 CA LYS A 24 8.399 5.472 -0.809 1.00 0.00 C ATOM 240 C LYS A 24 8.643 5.442 0.690 1.00 0.00 C ATOM 241 O LYS A 24 9.663 5.937 1.173 1.00 0.00 O ATOM 242 CB LYS A 24 7.691 6.770 -1.158 1.00 0.00 C ATOM 243 CG LYS A 24 7.575 7.015 -2.643 1.00 0.00 C ATOM 244 CD LYS A 24 6.795 8.284 -2.923 1.00 0.00 C ATOM 245 CE LYS A 24 6.363 8.369 -4.369 1.00 0.00 C ATOM 246 NZ LYS A 24 7.523 8.501 -5.287 1.00 0.00 N ATOM 247 HZ1 LYS A 24 8.052 9.365 -5.053 1.00 0.00 H ATOM 248 HZ2 LYS A 24 8.144 7.674 -5.180 1.00 0.00 H ATOM 249 HZ3 LYS A 24 7.183 8.556 -6.268 1.00 0.00 H ATOM 250 H LYS A 24 6.631 4.457 -1.544 1.00 0.00 H ATOM 251 N LEU A 25 7.684 4.888 1.423 1.00 0.00 N ATOM 252 CA LEU A 25 7.779 4.794 2.867 1.00 0.00 C ATOM 253 C LEU A 25 9.020 4.021 3.290 1.00 0.00 C ATOM 254 O LEU A 25 9.487 3.127 2.582 1.00 0.00 O ATOM 255 CB LEU A 25 6.559 4.079 3.435 1.00 0.00 C ATOM 256 CG LEU A 25 5.201 4.571 2.960 1.00 0.00 C ATOM 257 CD1 LEU A 25 4.132 3.628 3.468 1.00 0.00 C ATOM 258 CD2 LEU A 25 4.931 5.984 3.453 1.00 0.00 C ATOM 259 H LEU A 25 6.840 4.510 0.947 1.00 0.00 H ATOM 260 N PRO A 26 9.590 4.390 4.439 1.00 0.00 N ATOM 261 CA PRO A 26 10.604 3.573 5.098 1.00 0.00 C ATOM 262 C PRO A 26 10.032 2.207 5.483 1.00 0.00 C ATOM 263 O PRO A 26 8.817 2.080 5.661 1.00 0.00 O ATOM 264 CB PRO A 26 10.985 4.363 6.356 1.00 0.00 C ATOM 265 CG PRO A 26 10.385 5.728 6.201 1.00 0.00 C ATOM 266 CD PRO A 26 9.311 5.648 5.147 1.00 0.00 C ATOM 267 N GLY A 27 10.896 1.200 5.610 1.00 0.00 N ATOM 268 CA GLY A 27 10.444 -0.171 5.848 1.00 0.00 C ATOM 269 C GLY A 27 9.387 -0.288 6.936 1.00 0.00 C ATOM 270 O GLY A 27 8.379 -0.977 6.757 1.00 0.00 O ATOM 271 H GLY A 27 11.915 1.393 5.538 1.00 0.00 H ATOM 272 N GLU A 28 9.613 0.407 8.047 1.00 0.00 N ATOM 273 CA GLU A 28 8.689 0.409 9.182 1.00 0.00 C ATOM 274 C GLU A 28 7.272 0.807 8.759 1.00 0.00 C ATOM 275 O GLU A 28 6.280 0.285 9.273 1.00 0.00 O ATOM 276 CB GLU A 28 9.193 1.392 10.244 1.00 0.00 C ATOM 277 CG GLU A 28 8.326 1.452 11.490 1.00 0.00 C ATOM 278 CD GLU A 28 8.353 0.162 12.278 1.00 0.00 C ATOM 279 OE1 GLU A 28 9.304 -0.036 13.061 1.00 0.00 O ATOM 280 OE2 GLU A 28 7.426 -0.661 12.120 1.00 0.00 O ATOM 281 H GLU A 28 10.483 0.973 8.112 1.00 0.00 H ATOM 282 N LYS A 29 7.184 1.720 7.808 1.00 0.00 N ATOM 283 CA LYS A 29 5.910 2.287 7.414 1.00 0.00 C ATOM 284 C LYS A 29 5.162 1.382 6.438 1.00 0.00 C ATOM 285 O LYS A 29 3.934 1.399 6.390 1.00 0.00 O ATOM 286 CB LYS A 29 6.110 3.679 6.817 1.00 0.00 C ATOM 287 CG LYS A 29 6.276 4.815 7.842 1.00 0.00 C ATOM 288 CD LYS A 29 5.556 4.588 9.168 1.00 0.00 C ATOM 289 CE LYS A 29 5.838 5.741 10.116 1.00 0.00 C ATOM 290 NZ LYS A 29 5.849 7.056 9.418 1.00 0.00 N ATOM 291 HZ1 LYS A 29 6.587 7.052 8.686 1.00 0.00 H ATOM 292 HZ2 LYS A 29 4.922 7.220 8.976 1.00 0.00 H ATOM 293 HZ3 LYS A 29 6.045 7.811 10.106 1.00 0.00 H ATOM 294 H LYS A 29 8.051 2.040 7.330 1.00 0.00 H ATOM 295 N LEU A 30 5.876 0.561 5.679 1.00 0.00 N ATOM 296 CA LEU A 30 5.192 -0.431 4.855 1.00 0.00 C ATOM 297 C LEU A 30 4.628 -1.529 5.751 1.00 0.00 C ATOM 298 O LEU A 30 3.782 -2.317 5.333 1.00 0.00 O ATOM 299 CB LEU A 30 6.094 -1.036 3.777 1.00 0.00 C ATOM 300 CG LEU A 30 6.521 -0.102 2.650 1.00 0.00 C ATOM 301 CD1 LEU A 30 7.924 0.405 2.875 1.00 0.00 C ATOM 302 CD2 LEU A 30 6.434 -0.811 1.309 1.00 0.00 C ATOM 303 H LEU A 30 6.914 0.624 5.671 1.00 0.00 H ATOM 304 N GLY A 31 5.086 -1.556 6.999 1.00 0.00 N ATOM 305 CA GLY A 31 4.543 -2.482 7.973 1.00 0.00 C ATOM 306 C GLY A 31 3.105 -2.157 8.317 1.00 0.00 C ATOM 307 O GLY A 31 2.358 -3.009 8.794 1.00 0.00 O ATOM 308 H GLY A 31 5.845 -0.903 7.280 1.00 0.00 H ATOM 309 N ARG A 32 2.721 -0.920 8.067 1.00 0.00 N ATOM 310 CA ARG A 32 1.350 -0.478 8.286 1.00 0.00 C ATOM 311 C ARG A 32 0.437 -0.922 7.141 1.00 0.00 C ATOM 312 O ARG A 32 -0.623 -1.491 7.381 1.00 0.00 O ATOM 313 CB ARG A 32 1.307 1.042 8.437 1.00 0.00 C ATOM 314 CG ARG A 32 -0.077 1.641 8.218 1.00 0.00 C ATOM 315 CD ARG A 32 -0.760 2.015 9.520 1.00 0.00 C ATOM 316 NE ARG A 32 0.044 2.918 10.343 1.00 0.00 N ATOM 317 CZ ARG A 32 -0.408 4.060 10.864 1.00 0.00 C ATOM 318 NH1 ARG A 32 -1.626 4.501 10.569 1.00 0.00 N ATOM 319 NH2 ARG A 32 0.372 4.769 11.670 1.00 0.00 N ATOM 320 HE ARG A 32 1.031 2.653 10.534 1.00 0.00 H ATOM 321 HH12 ARG A 32 -1.970 5.392 10.980 1.00 0.00 H ATOM 322 HH11 ARG A 32 -2.235 3.955 9.927 1.00 0.00 H ATOM 323 HH22 ARG A 32 0.024 5.660 12.079 1.00 0.00 H ATOM 324 HH21 ARG A 32 1.331 4.434 11.893 1.00 0.00 H ATOM 325 H ARG A 32 3.418 -0.240 7.703 1.00 0.00 H ATOM 326 N VAL A 33 0.844 -0.658 5.900 1.00 0.00 N ATOM 327 CA VAL A 33 0.040 -1.038 4.736 1.00 0.00 C ATOM 328 C VAL A 33 -0.151 -2.540 4.653 1.00 0.00 C ATOM 329 O VAL A 33 -1.247 -2.996 4.341 1.00 0.00 O ATOM 330 CB VAL A 33 0.622 -0.511 3.409 1.00 0.00 C ATOM 331 CG1 VAL A 33 0.196 0.929 3.191 1.00 0.00 C ATOM 332 CG2 VAL A 33 2.134 -0.613 3.388 1.00 0.00 C ATOM 333 H VAL A 33 1.752 -0.172 5.755 1.00 0.00 H ATOM 334 N VAL A 34 0.890 -3.317 4.945 1.00 0.00 N ATOM 335 CA VAL A 34 0.733 -4.760 4.981 1.00 0.00 C ATOM 336 C VAL A 34 -0.283 -5.133 6.055 1.00 0.00 C ATOM 337 O VAL A 34 -1.134 -5.981 5.837 1.00 0.00 O ATOM 338 CB VAL A 34 2.067 -5.513 5.210 1.00 0.00 C ATOM 339 CG1 VAL A 34 3.109 -5.081 4.197 1.00 0.00 C ATOM 340 CG2 VAL A 34 2.593 -5.324 6.621 1.00 0.00 C ATOM 341 H VAL A 34 1.816 -2.890 5.147 1.00 0.00 H ATOM 342 N HIS A 35 -0.223 -4.438 7.187 1.00 0.00 N ATOM 343 CA HIS A 35 -1.158 -4.660 8.282 1.00 0.00 C ATOM 344 C HIS A 35 -2.581 -4.300 7.855 1.00 0.00 C ATOM 345 O HIS A 35 -3.535 -5.003 8.188 1.00 0.00 O ATOM 346 CB HIS A 35 -0.727 -3.843 9.505 1.00 0.00 C ATOM 347 CG HIS A 35 -1.675 -3.903 10.663 1.00 0.00 C ATOM 348 ND1 HIS A 35 -1.572 -4.834 11.672 1.00 0.00 N ATOM 349 CD2 HIS A 35 -2.740 -3.129 10.976 1.00 0.00 C ATOM 350 CE1 HIS A 35 -2.531 -4.632 12.553 1.00 0.00 C ATOM 351 NE2 HIS A 35 -3.254 -3.603 12.156 1.00 0.00 N ATOM 352 H HIS A 35 0.515 -3.713 7.294 1.00 0.00 H ATOM 353 N ILE A 36 -2.720 -3.201 7.121 1.00 0.00 N ATOM 354 CA ILE A 36 -4.016 -2.809 6.589 1.00 0.00 C ATOM 355 C ILE A 36 -4.507 -3.839 5.582 1.00 0.00 C ATOM 356 O ILE A 36 -5.559 -4.437 5.770 1.00 0.00 O ATOM 357 CB ILE A 36 -3.997 -1.418 5.918 1.00 0.00 C ATOM 358 CG1 ILE A 36 -3.690 -0.325 6.934 1.00 0.00 C ATOM 359 CG2 ILE A 36 -5.350 -1.158 5.275 1.00 0.00 C ATOM 360 CD1 ILE A 36 -3.381 1.010 6.299 1.00 0.00 C ATOM 361 H ILE A 36 -1.887 -2.610 6.923 1.00 0.00 H ATOM 362 N ILE A 37 -3.738 -4.051 4.522 1.00 0.00 N ATOM 363 CA ILE A 37 -4.111 -5.011 3.495 1.00 0.00 C ATOM 364 C ILE A 37 -4.421 -6.392 4.087 1.00 0.00 C ATOM 365 O ILE A 37 -5.479 -6.941 3.833 1.00 0.00 O ATOM 366 CB ILE A 37 -3.025 -5.148 2.421 1.00 0.00 C ATOM 367 CG1 ILE A 37 -3.048 -3.942 1.496 1.00 0.00 C ATOM 368 CG2 ILE A 37 -3.237 -6.417 1.628 1.00 0.00 C ATOM 369 CD1 ILE A 37 -1.707 -3.283 1.333 1.00 0.00 C ATOM 370 H ILE A 37 -2.850 -3.519 4.423 1.00 0.00 H ATOM 371 N GLN A 38 -3.510 -6.936 4.893 1.00 0.00 N ATOM 372 CA GLN A 38 -3.682 -8.282 5.455 1.00 0.00 C ATOM 373 C GLN A 38 -4.975 -8.399 6.263 1.00 0.00 C ATOM 374 O GLN A 38 -5.652 -9.426 6.213 1.00 0.00 O ATOM 375 CB GLN A 38 -2.490 -8.651 6.342 1.00 0.00 C ATOM 376 CG GLN A 38 -1.222 -8.968 5.565 1.00 0.00 C ATOM 377 CD GLN A 38 0.030 -8.923 6.424 1.00 0.00 C ATOM 378 OE1 GLN A 38 0.101 -8.197 7.416 1.00 0.00 O ATOM 379 NE2 GLN A 38 1.033 -9.696 6.044 1.00 0.00 N ATOM 380 HE22 GLN A 38 0.936 -10.296 5.200 1.00 0.00 H ATOM 381 HE21 GLN A 38 1.919 -9.704 6.589 1.00 0.00 H ATOM 382 H GLN A 38 -2.655 -6.393 5.130 1.00 0.00 H ATOM 383 N SER A 39 -5.310 -7.354 7.012 1.00 0.00 N ATOM 384 CA SER A 39 -6.511 -7.357 7.823 1.00 0.00 C ATOM 385 C SER A 39 -7.766 -7.196 6.959 1.00 0.00 C ATOM 386 O SER A 39 -8.765 -7.894 7.156 1.00 0.00 O ATOM 387 CB SER A 39 -6.428 -6.249 8.875 1.00 0.00 C ATOM 388 OG SER A 39 -6.314 -4.966 8.285 1.00 0.00 O ATOM 389 HG SER A 39 -5.494 -4.930 7.732 1.00 0.00 H ATOM 390 H SER A 39 -4.696 -6.514 7.016 1.00 0.00 H ATOM 391 N ARG A 40 -7.697 -6.294 5.989 1.00 0.00 N ATOM 392 CA ARG A 40 -8.830 -6.011 5.114 1.00 0.00 C ATOM 393 C ARG A 40 -9.000 -7.122 4.078 1.00 0.00 C ATOM 394 O ARG A 40 -10.093 -7.348 3.563 1.00 0.00 O ATOM 395 CB ARG A 40 -8.633 -4.655 4.422 1.00 0.00 C ATOM 396 CG ARG A 40 -8.360 -3.514 5.394 1.00 0.00 C ATOM 397 CD ARG A 40 -9.071 -2.231 5.001 1.00 0.00 C ATOM 398 NE ARG A 40 -10.527 -2.373 4.985 1.00 0.00 N ATOM 399 CZ ARG A 40 -11.368 -1.519 5.575 1.00 0.00 C ATOM 400 NH1 ARG A 40 -10.900 -0.490 6.275 1.00 0.00 N ATOM 401 NH2 ARG A 40 -12.679 -1.701 5.473 1.00 0.00 N ATOM 402 HE ARG A 40 -10.932 -3.189 4.483 1.00 0.00 H ATOM 403 HH12 ARG A 40 -11.560 0.171 6.732 1.00 0.00 H ATOM 404 HH11 ARG A 40 -9.874 -0.346 6.366 1.00 0.00 H ATOM 405 HH22 ARG A 40 -13.334 -1.036 5.932 1.00 0.00 H ATOM 406 HH21 ARG A 40 -13.051 -2.508 4.934 1.00 0.00 H ATOM 407 H ARG A 40 -6.808 -5.773 5.848 1.00 0.00 H ATOM 408 N GLU A 41 -7.911 -7.816 3.786 1.00 0.00 N ATOM 409 CA GLU A 41 -7.912 -8.904 2.820 1.00 0.00 C ATOM 410 C GLU A 41 -7.488 -10.206 3.497 1.00 0.00 C ATOM 411 O GLU A 41 -6.305 -10.555 3.494 1.00 0.00 O ATOM 412 CB GLU A 41 -6.948 -8.589 1.675 1.00 0.00 C ATOM 413 CG GLU A 41 -7.123 -7.192 1.099 1.00 0.00 C ATOM 414 CD GLU A 41 -8.435 -7.030 0.356 1.00 0.00 C ATOM 415 OE1 GLU A 41 -9.013 -5.920 0.386 1.00 0.00 O ATOM 416 OE2 GLU A 41 -8.909 -8.015 -0.249 1.00 0.00 O ATOM 417 H GLU A 41 -7.020 -7.574 4.266 1.00 0.00 H ATOM 418 N PRO A 42 -8.445 -10.945 4.091 1.00 0.00 N ATOM 419 CA PRO A 42 -8.161 -12.207 4.800 1.00 0.00 C ATOM 420 C PRO A 42 -7.547 -13.292 3.906 1.00 0.00 C ATOM 421 O PRO A 42 -7.237 -14.389 4.371 1.00 0.00 O ATOM 422 CB PRO A 42 -9.536 -12.665 5.299 1.00 0.00 C ATOM 423 CG PRO A 42 -10.393 -11.447 5.276 1.00 0.00 C ATOM 424 CD PRO A 42 -9.877 -10.593 4.152 1.00 0.00 C ATOM 425 N SER A 43 -7.353 -12.974 2.637 1.00 0.00 N ATOM 426 CA SER A 43 -6.877 -13.934 1.661 1.00 0.00 C ATOM 427 C SER A 43 -5.350 -13.982 1.616 1.00 0.00 C ATOM 428 O SER A 43 -4.770 -14.920 1.070 1.00 0.00 O ATOM 429 CB SER A 43 -7.431 -13.552 0.279 1.00 0.00 C ATOM 430 OG SER A 43 -7.204 -12.176 0.013 1.00 0.00 O ATOM 431 HG SER A 43 -7.567 -11.949 -0.880 1.00 0.00 H ATOM 432 H SER A 43 -7.549 -12.000 2.328 1.00 0.00 H ATOM 433 N LEU A 44 -4.695 -12.988 2.204 1.00 0.00 N ATOM 434 CA LEU A 44 -3.246 -12.879 2.087 1.00 0.00 C ATOM 435 C LEU A 44 -2.559 -12.765 3.446 1.00 0.00 C ATOM 436 O LEU A 44 -1.446 -12.247 3.547 1.00 0.00 O ATOM 437 CB LEU A 44 -2.892 -11.695 1.183 1.00 0.00 C ATOM 438 CG LEU A 44 -3.501 -10.355 1.571 1.00 0.00 C ATOM 439 CD1 LEU A 44 -2.580 -9.609 2.510 1.00 0.00 C ATOM 440 CD2 LEU A 44 -3.794 -9.533 0.327 1.00 0.00 C ATOM 441 H LEU A 44 -5.221 -12.279 2.754 1.00 0.00 H ATOM 442 N LYS A 45 -3.196 -13.290 4.486 1.00 0.00 N ATOM 443 CA LYS A 45 -2.613 -13.240 5.824 1.00 0.00 C ATOM 444 C LYS A 45 -1.523 -14.300 5.985 1.00 0.00 C ATOM 445 O LYS A 45 -0.860 -14.368 7.018 1.00 0.00 O ATOM 446 CB LYS A 45 -3.684 -13.392 6.915 1.00 0.00 C ATOM 447 CG LYS A 45 -4.551 -14.635 6.779 1.00 0.00 C ATOM 448 CD LYS A 45 -5.744 -14.615 7.729 1.00 0.00 C ATOM 449 CE LYS A 45 -5.372 -15.108 9.122 1.00 0.00 C ATOM 450 NZ LYS A 45 -6.537 -15.115 10.044 1.00 0.00 N ATOM 451 HZ1 LYS A 45 -6.914 -14.150 10.132 1.00 0.00 H ATOM 452 HZ2 LYS A 45 -7.274 -15.743 9.664 1.00 0.00 H ATOM 453 HZ3 LYS A 45 -6.236 -15.457 10.979 1.00 0.00 H ATOM 454 H LYS A 45 -4.122 -13.743 4.346 1.00 0.00 H ATOM 455 N ASN A 46 -1.340 -15.122 4.956 1.00 0.00 N ATOM 456 CA ASN A 46 -0.268 -16.114 4.951 1.00 0.00 C ATOM 457 C ASN A 46 1.058 -15.440 4.608 1.00 0.00 C ATOM 458 O ASN A 46 2.126 -15.927 4.981 1.00 0.00 O ATOM 459 CB ASN A 46 -0.564 -17.258 3.945 1.00 0.00 C ATOM 460 CG ASN A 46 -0.138 -16.933 2.521 1.00 0.00 C ATOM 461 OD1 ASN A 46 1.003 -17.186 2.130 1.00 0.00 O ATOM 462 ND2 ASN A 46 -1.054 -16.397 1.729 1.00 0.00 N ATOM 463 HD22 ASN A 46 -2.007 -16.198 2.096 1.00 0.00 H ATOM 464 HD21 ASN A 46 -0.821 -16.175 0.740 1.00 0.00 H ATOM 465 H ASN A 46 -1.975 -15.057 4.135 1.00 0.00 H ATOM 466 N SER A 47 0.987 -14.314 3.907 1.00 0.00 N ATOM 467 CA SER A 47 2.177 -13.549 3.585 1.00 0.00 C ATOM 468 C SER A 47 2.726 -12.898 4.849 1.00 0.00 C ATOM 469 O SER A 47 2.034 -12.131 5.515 1.00 0.00 O ATOM 470 CB SER A 47 1.864 -12.492 2.522 1.00 0.00 C ATOM 471 OG SER A 47 1.387 -13.098 1.331 1.00 0.00 O ATOM 472 HG SER A 47 1.192 -12.396 0.660 1.00 0.00 H ATOM 473 H SER A 47 0.059 -13.974 3.582 1.00 0.00 H ATOM 474 N ASN A 48 3.956 -13.235 5.185 1.00 0.00 N ATOM 475 CA ASN A 48 4.606 -12.690 6.372 1.00 0.00 C ATOM 476 C ASN A 48 5.161 -11.312 6.053 1.00 0.00 C ATOM 477 O ASN A 48 5.742 -11.148 4.995 1.00 0.00 O ATOM 478 CB ASN A 48 5.738 -13.618 6.832 1.00 0.00 C ATOM 479 CG ASN A 48 5.505 -14.183 8.218 1.00 0.00 C ATOM 480 OD1 ASN A 48 4.904 -13.536 9.075 1.00 0.00 O ATOM 481 ND2 ASN A 48 5.969 -15.399 8.447 1.00 0.00 N ATOM 482 HD22 ASN A 48 6.472 -15.914 7.696 1.00 0.00 H ATOM 483 HD21 ASN A 48 5.831 -15.841 9.378 1.00 0.00 H ATOM 484 H ASN A 48 4.477 -13.908 4.587 1.00 0.00 H ATOM 485 N PRO A 49 4.988 -10.299 6.922 1.00 0.00 N ATOM 486 CA PRO A 49 5.342 -8.904 6.577 1.00 0.00 C ATOM 487 C PRO A 49 6.762 -8.753 6.021 1.00 0.00 C ATOM 488 O PRO A 49 6.983 -7.996 5.075 1.00 0.00 O ATOM 489 CB PRO A 49 5.188 -8.160 7.904 1.00 0.00 C ATOM 490 CG PRO A 49 4.212 -8.975 8.688 1.00 0.00 C ATOM 491 CD PRO A 49 4.464 -10.410 8.304 1.00 0.00 C ATOM 492 N ASP A 50 7.694 -9.531 6.561 1.00 0.00 N ATOM 493 CA ASP A 50 9.108 -9.447 6.175 1.00 0.00 C ATOM 494 C ASP A 50 9.309 -9.986 4.759 1.00 0.00 C ATOM 495 O ASP A 50 10.278 -9.653 4.078 1.00 0.00 O ATOM 496 CB ASP A 50 9.983 -10.209 7.194 1.00 0.00 C ATOM 497 CG ASP A 50 11.392 -10.491 6.700 1.00 0.00 C ATOM 498 OD1 ASP A 50 11.687 -11.661 6.366 1.00 0.00 O ATOM 499 OD2 ASP A 50 12.218 -9.553 6.674 1.00 0.00 O ATOM 500 H ASP A 50 7.412 -10.224 7.283 1.00 0.00 H ATOM 501 N GLU A 51 8.342 -10.771 4.315 1.00 0.00 N ATOM 502 CA GLU A 51 8.367 -11.397 3.000 1.00 0.00 C ATOM 503 C GLU A 51 7.041 -11.166 2.287 1.00 0.00 C ATOM 504 O GLU A 51 6.578 -12.005 1.512 1.00 0.00 O ATOM 505 CB GLU A 51 8.661 -12.892 3.114 1.00 0.00 C ATOM 506 CG GLU A 51 10.138 -13.208 3.270 1.00 0.00 C ATOM 507 CD GLU A 51 10.938 -12.888 2.022 1.00 0.00 C ATOM 508 OE1 GLU A 51 11.779 -11.968 2.062 1.00 0.00 O ATOM 509 OE2 GLU A 51 10.725 -13.563 0.988 1.00 0.00 O ATOM 510 H GLU A 51 7.525 -10.950 4.934 1.00 0.00 H ATOM 511 N ILE A 52 6.424 -10.035 2.596 1.00 0.00 N ATOM 512 CA ILE A 52 5.093 -9.707 2.107 1.00 0.00 C ATOM 513 C ILE A 52 5.050 -9.620 0.578 1.00 0.00 C ATOM 514 O ILE A 52 6.025 -9.231 -0.071 1.00 0.00 O ATOM 515 CB ILE A 52 4.616 -8.357 2.695 1.00 0.00 C ATOM 516 CG1 ILE A 52 3.140 -8.113 2.402 1.00 0.00 C ATOM 517 CG2 ILE A 52 5.416 -7.232 2.094 1.00 0.00 C ATOM 518 CD1 ILE A 52 2.206 -9.167 2.937 1.00 0.00 C ATOM 519 H ILE A 52 6.911 -9.354 3.213 1.00 0.00 H ATOM 520 N GLU A 53 3.919 -10.012 0.017 1.00 0.00 N ATOM 521 CA GLU A 53 3.649 -9.816 -1.389 1.00 0.00 C ATOM 522 C GLU A 53 2.187 -9.398 -1.550 1.00 0.00 C ATOM 523 O GLU A 53 1.285 -10.235 -1.517 1.00 0.00 O ATOM 524 CB GLU A 53 3.934 -11.101 -2.165 1.00 0.00 C ATOM 525 CG GLU A 53 4.477 -10.860 -3.561 1.00 0.00 C ATOM 526 CD GLU A 53 4.530 -12.124 -4.392 1.00 0.00 C ATOM 527 OE1 GLU A 53 4.625 -13.226 -3.809 1.00 0.00 O ATOM 528 OE2 GLU A 53 4.477 -12.024 -5.637 1.00 0.00 O ATOM 529 H GLU A 53 3.200 -10.477 0.607 1.00 0.00 H ATOM 530 N ILE A 54 1.958 -8.099 -1.691 1.00 0.00 N ATOM 531 CA ILE A 54 0.607 -7.559 -1.771 1.00 0.00 C ATOM 532 C ILE A 54 0.168 -7.450 -3.225 1.00 0.00 C ATOM 533 O ILE A 54 0.929 -7.000 -4.081 1.00 0.00 O ATOM 534 CB ILE A 54 0.504 -6.159 -1.110 1.00 0.00 C ATOM 535 CG1 ILE A 54 0.929 -6.220 0.362 1.00 0.00 C ATOM 536 CG2 ILE A 54 -0.922 -5.621 -1.224 1.00 0.00 C ATOM 537 CD1 ILE A 54 1.174 -4.859 0.979 1.00 0.00 C ATOM 538 H ILE A 54 2.766 -7.447 -1.746 1.00 0.00 H ATOM 539 N ASP A 55 -1.054 -7.866 -3.502 1.00 0.00 N ATOM 540 CA ASP A 55 -1.598 -7.762 -4.847 1.00 0.00 C ATOM 541 C ASP A 55 -2.608 -6.626 -4.910 1.00 0.00 C ATOM 542 O ASP A 55 -3.740 -6.750 -4.423 1.00 0.00 O ATOM 543 CB ASP A 55 -2.263 -9.069 -5.278 1.00 0.00 C ATOM 544 CG ASP A 55 -2.581 -9.084 -6.757 1.00 0.00 C ATOM 545 OD1 ASP A 55 -1.814 -9.700 -7.528 1.00 0.00 O ATOM 546 OD2 ASP A 55 -3.588 -8.474 -7.158 1.00 0.00 O ATOM 547 H ASP A 55 -1.638 -8.275 -2.745 1.00 0.00 H ATOM 548 N PHE A 56 -2.202 -5.523 -5.524 1.00 0.00 N ATOM 549 CA PHE A 56 -3.029 -4.323 -5.574 1.00 0.00 C ATOM 550 C PHE A 56 -4.301 -4.553 -6.380 1.00 0.00 C ATOM 551 O PHE A 56 -5.245 -3.764 -6.318 1.00 0.00 O ATOM 552 CB PHE A 56 -2.243 -3.154 -6.166 1.00 0.00 C ATOM 553 CG PHE A 56 -2.449 -1.905 -5.377 1.00 0.00 C ATOM 554 CD1 PHE A 56 -1.917 -1.806 -4.117 1.00 0.00 C ATOM 555 CD2 PHE A 56 -3.195 -0.852 -5.864 1.00 0.00 C ATOM 556 CE1 PHE A 56 -2.121 -0.690 -3.356 1.00 0.00 C ATOM 557 CE2 PHE A 56 -3.396 0.279 -5.093 1.00 0.00 C ATOM 558 CZ PHE A 56 -2.853 0.342 -3.839 1.00 0.00 C ATOM 559 H PHE A 56 -1.268 -5.514 -5.982 1.00 0.00 H ATOM 560 N GLU A 57 -4.329 -5.646 -7.118 1.00 0.00 N ATOM 561 CA GLU A 57 -5.450 -5.958 -7.973 1.00 0.00 C ATOM 562 C GLU A 57 -6.473 -6.828 -7.258 1.00 0.00 C ATOM 563 O GLU A 57 -7.552 -7.090 -7.785 1.00 0.00 O ATOM 564 CB GLU A 57 -4.948 -6.644 -9.237 1.00 0.00 C ATOM 565 CG GLU A 57 -4.050 -5.759 -10.076 1.00 0.00 C ATOM 566 CD GLU A 57 -4.775 -4.536 -10.592 1.00 0.00 C ATOM 567 OE1 GLU A 57 -4.613 -3.450 -10.003 1.00 0.00 O ATOM 568 OE2 GLU A 57 -5.527 -4.657 -11.580 1.00 0.00 O ATOM 569 H GLU A 57 -3.522 -6.301 -7.083 1.00 0.00 H ATOM 570 N THR A 58 -6.141 -7.265 -6.054 1.00 0.00 N ATOM 571 CA THR A 58 -7.051 -8.086 -5.281 1.00 0.00 C ATOM 572 C THR A 58 -7.663 -7.289 -4.143 1.00 0.00 C ATOM 573 O THR A 58 -8.726 -7.637 -3.629 1.00 0.00 O ATOM 574 CB THR A 58 -6.342 -9.328 -4.718 1.00 0.00 C ATOM 575 OG1 THR A 58 -5.267 -8.946 -3.847 1.00 0.00 O ATOM 576 CG2 THR A 58 -5.796 -10.174 -5.849 1.00 0.00 C ATOM 577 HG1 THR A 58 -4.611 -8.404 -4.353 1.00 0.00 H ATOM 578 H THR A 58 -5.213 -7.015 -5.656 1.00 0.00 H ATOM 579 N LEU A 59 -6.996 -6.204 -3.772 1.00 0.00 N ATOM 580 CA LEU A 59 -7.450 -5.376 -2.662 1.00 0.00 C ATOM 581 C LEU A 59 -8.782 -4.726 -2.988 1.00 0.00 C ATOM 582 O LEU A 59 -9.005 -4.265 -4.111 1.00 0.00 O ATOM 583 CB LEU A 59 -6.425 -4.292 -2.347 1.00 0.00 C ATOM 584 CG LEU A 59 -4.977 -4.771 -2.291 1.00 0.00 C ATOM 585 CD1 LEU A 59 -4.042 -3.614 -1.998 1.00 0.00 C ATOM 586 CD2 LEU A 59 -4.822 -5.848 -1.239 1.00 0.00 C ATOM 587 H LEU A 59 -6.131 -5.939 -4.284 1.00 0.00 H ATOM 588 N LYS A 60 -9.668 -4.707 -2.011 1.00 0.00 N ATOM 589 CA LYS A 60 -10.946 -4.044 -2.155 1.00 0.00 C ATOM 590 C LYS A 60 -10.748 -2.527 -2.029 1.00 0.00 C ATOM 591 O LYS A 60 -9.860 -2.089 -1.292 1.00 0.00 O ATOM 592 CB LYS A 60 -11.923 -4.586 -1.100 1.00 0.00 C ATOM 593 CG LYS A 60 -11.700 -4.063 0.309 1.00 0.00 C ATOM 594 CD LYS A 60 -12.707 -4.659 1.286 1.00 0.00 C ATOM 595 CE LYS A 60 -12.222 -5.968 1.912 1.00 0.00 C ATOM 596 NZ LYS A 60 -11.591 -6.886 0.927 1.00 0.00 N ATOM 597 HZ1 LYS A 60 -12.281 -7.126 0.187 1.00 0.00 H ATOM 598 HZ2 LYS A 60 -10.768 -6.418 0.496 1.00 0.00 H ATOM 599 HZ3 LYS A 60 -11.284 -7.754 1.411 1.00 0.00 H ATOM 600 H LYS A 60 -9.442 -5.181 -1.113 1.00 0.00 H ATOM 601 N PRO A 61 -11.524 -1.714 -2.793 1.00 0.00 N ATOM 602 CA PRO A 61 -11.431 -0.247 -2.794 1.00 0.00 C ATOM 603 C PRO A 61 -11.058 0.375 -1.449 1.00 0.00 C ATOM 604 O PRO A 61 -10.148 1.204 -1.381 1.00 0.00 O ATOM 605 CB PRO A 61 -12.843 0.168 -3.178 1.00 0.00 C ATOM 606 CG PRO A 61 -13.329 -0.906 -4.084 1.00 0.00 C ATOM 607 CD PRO A 61 -12.540 -2.161 -3.767 1.00 0.00 C ATOM 608 N SER A 62 -11.756 -0.024 -0.388 1.00 0.00 N ATOM 609 CA SER A 62 -11.536 0.560 0.929 1.00 0.00 C ATOM 610 C SER A 62 -10.092 0.390 1.386 1.00 0.00 C ATOM 611 O SER A 62 -9.490 1.331 1.891 1.00 0.00 O ATOM 612 CB SER A 62 -12.501 -0.037 1.955 1.00 0.00 C ATOM 613 OG SER A 62 -12.474 -1.451 1.924 1.00 0.00 O ATOM 614 HG SER A 62 -13.107 -1.807 2.597 1.00 0.00 H ATOM 615 H SER A 62 -12.474 -0.768 -0.501 1.00 0.00 H ATOM 616 N THR A 63 -9.528 -0.794 1.173 1.00 0.00 N ATOM 617 CA THR A 63 -8.153 -1.062 1.565 1.00 0.00 C ATOM 618 C THR A 63 -7.230 -0.122 0.821 1.00 0.00 C ATOM 619 O THR A 63 -6.461 0.603 1.434 1.00 0.00 O ATOM 620 CB THR A 63 -7.745 -2.526 1.275 1.00 0.00 C ATOM 621 OG1 THR A 63 -8.843 -3.401 1.564 1.00 0.00 O ATOM 622 CG2 THR A 63 -6.540 -2.945 2.105 1.00 0.00 C ATOM 623 HG1 THR A 63 -8.577 -4.336 1.377 1.00 0.00 H ATOM 624 H THR A 63 -10.082 -1.546 0.716 1.00 0.00 H ATOM 625 N LEU A 64 -7.374 -0.095 -0.498 1.00 0.00 N ATOM 626 CA LEU A 64 -6.534 0.731 -1.359 1.00 0.00 C ATOM 627 C LEU A 64 -6.611 2.197 -0.953 1.00 0.00 C ATOM 628 O LEU A 64 -5.609 2.905 -0.953 1.00 0.00 O ATOM 629 CB LEU A 64 -6.975 0.568 -2.816 1.00 0.00 C ATOM 630 CG LEU A 64 -7.096 -0.873 -3.278 1.00 0.00 C ATOM 631 CD1 LEU A 64 -8.302 -1.011 -4.161 1.00 0.00 C ATOM 632 CD2 LEU A 64 -5.861 -1.294 -4.034 1.00 0.00 C ATOM 633 H LEU A 64 -8.112 -0.684 -0.934 1.00 0.00 H ATOM 634 N ARG A 65 -7.799 2.643 -0.589 1.00 0.00 N ATOM 635 CA ARG A 65 -7.989 4.028 -0.193 1.00 0.00 C ATOM 636 C ARG A 65 -7.472 4.276 1.223 1.00 0.00 C ATOM 637 O ARG A 65 -7.101 5.402 1.564 1.00 0.00 O ATOM 638 CB ARG A 65 -9.459 4.427 -0.312 1.00 0.00 C ATOM 639 CG ARG A 65 -9.988 4.396 -1.744 1.00 0.00 C ATOM 640 CD ARG A 65 -9.066 5.146 -2.697 1.00 0.00 C ATOM 641 NE ARG A 65 -9.719 5.469 -3.966 1.00 0.00 N ATOM 642 CZ ARG A 65 -9.313 6.437 -4.791 1.00 0.00 C ATOM 643 NH1 ARG A 65 -8.367 7.289 -4.412 1.00 0.00 N ATOM 644 NH2 ARG A 65 -9.877 6.576 -5.984 1.00 0.00 N ATOM 645 HE ARG A 65 -10.551 4.910 -4.242 1.00 0.00 H ATOM 646 HH12 ARG A 65 -8.055 8.041 -5.059 1.00 0.00 H ATOM 647 HH11 ARG A 65 -7.938 7.204 -3.468 1.00 0.00 H ATOM 648 HH22 ARG A 65 -9.559 7.331 -6.625 1.00 0.00 H ATOM 649 HH21 ARG A 65 -10.637 5.930 -6.278 1.00 0.00 H ATOM 650 H ARG A 65 -8.611 1.993 -0.586 1.00 0.00 H ATOM 651 N GLU A 66 -7.427 3.226 2.040 1.00 0.00 N ATOM 652 CA GLU A 66 -6.857 3.329 3.374 1.00 0.00 C ATOM 653 C GLU A 66 -5.347 3.423 3.261 1.00 0.00 C ATOM 654 O GLU A 66 -4.711 4.248 3.913 1.00 0.00 O ATOM 655 CB GLU A 66 -7.228 2.101 4.204 1.00 0.00 C ATOM 656 CG GLU A 66 -8.679 2.055 4.648 1.00 0.00 C ATOM 657 CD GLU A 66 -9.066 3.247 5.482 1.00 0.00 C ATOM 658 OE1 GLU A 66 -8.643 3.320 6.655 1.00 0.00 O ATOM 659 OE2 GLU A 66 -9.796 4.120 4.978 1.00 0.00 O ATOM 660 H GLU A 66 -7.807 2.313 1.718 1.00 0.00 H ATOM 661 N LEU A 67 -4.796 2.563 2.410 1.00 0.00 N ATOM 662 CA LEU A 67 -3.369 2.529 2.138 1.00 0.00 C ATOM 663 C LEU A 67 -2.884 3.913 1.708 1.00 0.00 C ATOM 664 O LEU A 67 -1.863 4.417 2.178 1.00 0.00 O ATOM 665 CB LEU A 67 -3.090 1.532 1.014 1.00 0.00 C ATOM 666 CG LEU A 67 -3.775 0.193 1.176 1.00 0.00 C ATOM 667 CD1 LEU A 67 -3.408 -0.740 0.044 1.00 0.00 C ATOM 668 CD2 LEU A 67 -3.439 -0.406 2.529 1.00 0.00 C ATOM 669 H LEU A 67 -5.413 1.886 1.918 1.00 0.00 H ATOM 670 N GLU A 68 -3.655 4.509 0.805 1.00 0.00 N ATOM 671 CA GLU A 68 -3.337 5.795 0.209 1.00 0.00 C ATOM 672 C GLU A 68 -3.312 6.919 1.229 1.00 0.00 C ATOM 673 O GLU A 68 -2.270 7.519 1.480 1.00 0.00 O ATOM 674 CB GLU A 68 -4.375 6.127 -0.848 1.00 0.00 C ATOM 675 CG GLU A 68 -4.102 7.423 -1.574 1.00 0.00 C ATOM 676 CD GLU A 68 -4.775 8.624 -0.949 1.00 0.00 C ATOM 677 OE1 GLU A 68 -4.093 9.645 -0.722 1.00 0.00 O ATOM 678 OE2 GLU A 68 -5.992 8.555 -0.681 1.00 0.00 O ATOM 679 H GLU A 68 -4.530 4.031 0.510 1.00 0.00 H ATOM 680 N ARG A 69 -4.482 7.206 1.793 1.00 0.00 N ATOM 681 CA ARG A 69 -4.649 8.298 2.752 1.00 0.00 C ATOM 682 C ARG A 69 -3.661 8.151 3.892 1.00 0.00 C ATOM 683 O ARG A 69 -3.308 9.116 4.576 1.00 0.00 O ATOM 684 CB ARG A 69 -6.073 8.280 3.288 1.00 0.00 C ATOM 685 CG ARG A 69 -6.361 9.405 4.252 1.00 0.00 C ATOM 686 CD ARG A 69 -7.420 9.004 5.258 1.00 0.00 C ATOM 687 NE ARG A 69 -7.034 7.822 6.028 1.00 0.00 N ATOM 688 CZ ARG A 69 -7.651 6.646 5.943 1.00 0.00 C ATOM 689 NH1 ARG A 69 -8.610 6.460 5.044 1.00 0.00 N ATOM 690 NH2 ARG A 69 -7.288 5.650 6.738 1.00 0.00 N ATOM 691 HE ARG A 69 -6.229 7.906 6.681 1.00 0.00 H ATOM 692 HH12 ARG A 69 -9.091 5.540 4.979 1.00 0.00 H ATOM 693 HH11 ARG A 69 -8.880 7.234 4.404 1.00 0.00 H ATOM 694 HH22 ARG A 69 -7.769 4.730 6.673 1.00 0.00 H ATOM 695 HH21 ARG A 69 -6.522 5.788 7.427 1.00 0.00 H ATOM 696 H ARG A 69 -5.311 6.631 1.542 1.00 0.00 H ATOM 697 N TYR A 70 -3.212 6.934 4.069 1.00 0.00 N ATOM 698 CA TYR A 70 -2.198 6.633 5.050 1.00 0.00 C ATOM 699 C TYR A 70 -0.820 7.111 4.579 1.00 0.00 C ATOM 700 O TYR A 70 -0.191 7.932 5.238 1.00 0.00 O ATOM 701 CB TYR A 70 -2.148 5.136 5.336 1.00 0.00 C ATOM 702 CG TYR A 70 -0.825 4.724 5.869 1.00 0.00 C ATOM 703 CD1 TYR A 70 -0.033 3.894 5.126 1.00 0.00 C ATOM 704 CD2 TYR A 70 -0.341 5.215 7.074 1.00 0.00 C ATOM 705 CE1 TYR A 70 1.209 3.549 5.548 1.00 0.00 C ATOM 706 CE2 TYR A 70 0.911 4.868 7.520 1.00 0.00 C ATOM 707 CZ TYR A 70 1.687 4.035 6.752 1.00 0.00 C ATOM 708 OH TYR A 70 2.941 3.698 7.182 1.00 0.00 O ATOM 709 HH TYR A 70 3.365 3.096 6.520 1.00 0.00 H ATOM 710 H TYR A 70 -3.597 6.163 3.486 1.00 0.00 H ATOM 711 N VAL A 71 -0.338 6.585 3.457 1.00 0.00 N ATOM 712 CA VAL A 71 0.992 6.948 2.971 1.00 0.00 C ATOM 713 C VAL A 71 1.049 8.413 2.656 1.00 0.00 C ATOM 714 O VAL A 71 2.021 9.084 2.963 1.00 0.00 O ATOM 715 CB VAL A 71 1.409 6.156 1.726 1.00 0.00 C ATOM 716 CG1 VAL A 71 1.402 4.684 2.024 1.00 0.00 C ATOM 717 CG2 VAL A 71 0.497 6.441 0.547 1.00 0.00 C ATOM 718 H VAL A 71 -0.914 5.907 2.919 1.00 0.00 H ATOM 719 N THR A 72 -0.017 8.898 2.070 1.00 0.00 N ATOM 720 CA THR A 72 -0.173 10.291 1.788 1.00 0.00 C ATOM 721 C THR A 72 0.033 11.111 3.065 1.00 0.00 C ATOM 722 O THR A 72 0.625 12.182 3.036 1.00 0.00 O ATOM 723 CB THR A 72 -1.572 10.514 1.179 1.00 0.00 C ATOM 724 OG1 THR A 72 -1.512 10.477 -0.251 1.00 0.00 O ATOM 725 CG2 THR A 72 -2.210 11.806 1.652 1.00 0.00 C ATOM 726 HG1 THR A 72 -2.418 10.622 -0.622 1.00 0.00 H ATOM 727 H THR A 72 -0.780 8.245 1.799 1.00 0.00 H ATOM 728 N SER A 73 -0.389 10.561 4.197 1.00 0.00 N ATOM 729 CA SER A 73 -0.256 11.255 5.462 1.00 0.00 C ATOM 730 C SER A 73 1.203 11.253 5.916 1.00 0.00 C ATOM 731 O SER A 73 1.656 12.171 6.594 1.00 0.00 O ATOM 732 CB SER A 73 -1.156 10.608 6.515 1.00 0.00 C ATOM 733 OG SER A 73 -0.510 9.538 7.187 1.00 0.00 O ATOM 734 HG SER A 73 -0.255 8.843 6.530 1.00 0.00 H ATOM 735 H SER A 73 -0.822 9.616 4.176 1.00 0.00 H ATOM 736 N CYS A 74 1.936 10.216 5.524 1.00 0.00 N ATOM 737 CA CYS A 74 3.340 10.090 5.885 1.00 0.00 C ATOM 738 C CYS A 74 4.213 10.904 4.932 1.00 0.00 C ATOM 739 O CYS A 74 5.137 11.605 5.348 1.00 0.00 O ATOM 740 CB CYS A 74 3.749 8.615 5.863 1.00 0.00 C ATOM 741 SG CYS A 74 5.455 8.300 6.380 1.00 0.00 S ATOM 742 H CYS A 74 1.494 9.475 4.944 1.00 0.00 H ATOM 743 N LEU A 75 3.888 10.810 3.655 1.00 0.00 N ATOM 744 CA LEU A 75 4.660 11.441 2.587 1.00 0.00 C ATOM 745 C LEU A 75 4.456 12.953 2.528 1.00 0.00 C ATOM 746 O LEU A 75 5.407 13.694 2.276 1.00 0.00 O ATOM 747 CB LEU A 75 4.280 10.800 1.255 1.00 0.00 C ATOM 748 CG LEU A 75 4.338 9.280 1.270 1.00 0.00 C ATOM 749 CD1 LEU A 75 3.713 8.708 0.007 1.00 0.00 C ATOM 750 CD2 LEU A 75 5.766 8.793 1.432 1.00 0.00 C ATOM 751 H LEU A 75 3.043 10.261 3.398 1.00 0.00 H ATOM 752 N ARG A 76 3.224 13.417 2.739 1.00 0.00 N ATOM 753 CA ARG A 76 2.950 14.848 2.748 1.00 0.00 C ATOM 754 C ARG A 76 3.592 15.522 3.960 1.00 0.00 C ATOM 755 O ARG A 76 3.853 16.726 3.947 1.00 0.00 O ATOM 756 CB ARG A 76 1.446 15.135 2.729 1.00 0.00 C ATOM 757 CG ARG A 76 0.730 14.621 1.485 1.00 0.00 C ATOM 758 CD ARG A 76 -0.704 15.123 1.404 1.00 0.00 C ATOM 759 NE ARG A 76 -0.778 16.569 1.198 1.00 0.00 N ATOM 760 CZ ARG A 76 -1.918 17.229 0.997 1.00 0.00 C ATOM 761 NH1 ARG A 76 -3.076 16.578 1.010 1.00 0.00 N ATOM 762 NH2 ARG A 76 -1.900 18.539 0.783 1.00 0.00 N ATOM 763 HE ARG A 76 0.109 17.113 1.209 1.00 0.00 H ATOM 764 HH12 ARG A 76 -3.965 17.095 0.853 1.00 0.00 H ATOM 765 HH11 ARG A 76 -3.094 15.552 1.177 1.00 0.00 H ATOM 766 HH22 ARG A 76 -2.791 19.053 0.626 1.00 0.00 H ATOM 767 HH21 ARG A 76 -0.995 19.052 0.772 1.00 0.00 H ATOM 768 H ARG A 76 2.446 12.746 2.900 1.00 0.00 H ATOM 769 N LYS A 77 3.827 14.744 5.011 1.00 0.00 N ATOM 770 CA LYS A 77 4.503 15.256 6.211 1.00 0.00 C ATOM 771 C LYS A 77 6.016 15.402 5.991 1.00 0.00 C ATOM 772 O LYS A 77 6.446 16.250 5.209 1.00 0.00 O ATOM 773 CB LYS A 77 4.214 14.390 7.438 1.00 0.00 C ATOM 774 CG LYS A 77 2.881 14.708 8.097 1.00 0.00 C ATOM 775 CD LYS A 77 2.539 13.735 9.223 1.00 0.00 C ATOM 776 CE LYS A 77 3.226 14.090 10.540 1.00 0.00 C ATOM 777 NZ LYS A 77 4.695 13.859 10.512 1.00 0.00 N ATOM 778 HZ1 LYS A 77 4.883 12.855 10.318 1.00 0.00 H ATOM 779 HZ2 LYS A 77 5.122 14.443 9.765 1.00 0.00 H ATOM 780 HZ3 LYS A 77 5.103 14.118 11.433 1.00 0.00 H ATOM 781 H LYS A 77 3.525 13.749 4.984 1.00 0.00 H ATOM 782 N LYS A 78 6.831 14.591 6.669 1.00 0.00 N ATOM 783 CA LYS A 78 8.270 14.663 6.505 1.00 0.00 C ATOM 784 C LYS A 78 8.801 13.375 5.886 1.00 0.00 C ATOM 785 O LYS A 78 9.201 12.452 6.598 1.00 0.00 O ATOM 786 CB LYS A 78 8.938 14.890 7.859 1.00 0.00 C ATOM 787 CG LYS A 78 10.342 15.453 7.763 1.00 0.00 C ATOM 788 CD LYS A 78 10.338 16.866 7.204 1.00 0.00 C ATOM 789 CE LYS A 78 11.692 17.541 7.361 1.00 0.00 C ATOM 790 NZ LYS A 78 12.749 16.877 6.556 1.00 0.00 N ATOM 791 HZ1 LYS A 78 12.844 15.887 6.860 1.00 0.00 H ATOM 792 HZ2 LYS A 78 12.488 16.908 5.550 1.00 0.00 H ATOM 793 HZ3 LYS A 78 13.652 17.373 6.696 1.00 0.00 H ATOM 794 H LYS A 78 6.427 13.895 7.327 1.00 0.00 H ATOM 795 N ARG A 79 8.791 13.308 4.566 1.00 0.00 N ATOM 796 CA ARG A 79 9.318 12.146 3.862 1.00 0.00 C ATOM 797 C ARG A 79 9.588 12.483 2.404 1.00 0.00 C ATOM 798 O ARG A 79 8.874 12.055 1.498 1.00 0.00 O ATOM 799 CB ARG A 79 8.374 10.943 3.992 1.00 0.00 C ATOM 800 CG ARG A 79 8.838 9.686 3.257 1.00 0.00 C ATOM 801 CD ARG A 79 10.203 9.194 3.729 1.00 0.00 C ATOM 802 NE ARG A 79 10.627 8.005 2.985 1.00 0.00 N ATOM 803 CZ ARG A 79 11.819 7.416 3.108 1.00 0.00 C ATOM 804 NH1 ARG A 79 12.729 7.897 3.948 1.00 0.00 N ATOM 805 NH2 ARG A 79 12.094 6.338 2.387 1.00 0.00 N ATOM 806 HE ARG A 79 9.951 7.590 2.313 1.00 0.00 H ATOM 807 HH12 ARG A 79 13.654 7.430 4.036 1.00 0.00 H ATOM 808 HH11 ARG A 79 12.516 8.740 4.518 1.00 0.00 H ATOM 809 HH22 ARG A 79 13.020 5.874 2.478 1.00 0.00 H ATOM 810 HH21 ARG A 79 11.383 5.956 1.731 1.00 0.00 H ATOM 811 H ARG A 79 8.399 14.101 4.019 1.00 0.00 H ATOM 812 N LYS A 80 10.611 13.292 2.203 1.00 0.00 N ATOM 813 CA LYS A 80 11.137 13.566 0.872 1.00 0.00 C ATOM 814 C LYS A 80 12.573 14.084 0.971 1.00 0.00 C ATOM 815 O LYS A 80 12.891 15.196 0.540 1.00 0.00 O ATOM 816 CB LYS A 80 10.249 14.557 0.111 1.00 0.00 C ATOM 817 CG LYS A 80 10.047 15.892 0.813 1.00 0.00 C ATOM 818 CD LYS A 80 9.191 16.837 -0.020 1.00 0.00 C ATOM 819 CE LYS A 80 9.826 17.131 -1.372 1.00 0.00 C ATOM 820 NZ LYS A 80 11.164 17.767 -1.237 1.00 0.00 N ATOM 821 HZ1 LYS A 80 11.069 18.665 -0.721 1.00 0.00 H ATOM 822 HZ2 LYS A 80 11.798 17.130 -0.713 1.00 0.00 H ATOM 823 HZ3 LYS A 80 11.557 17.948 -2.183 1.00 0.00 H ATOM 824 H LYS A 80 11.057 13.750 3.023 1.00 0.00 H ATOM 825 N PRO A 81 13.467 13.264 1.542 1.00 0.00 N ATOM 826 CA PRO A 81 14.853 13.650 1.798 1.00 0.00 C ATOM 827 C PRO A 81 15.757 13.501 0.576 1.00 0.00 C ATOM 828 O PRO A 81 16.958 13.771 0.648 1.00 0.00 O ATOM 829 CB PRO A 81 15.271 12.670 2.893 1.00 0.00 C ATOM 830 CG PRO A 81 14.494 11.433 2.600 1.00 0.00 C ATOM 831 CD PRO A 81 13.192 11.884 1.990 1.00 0.00 C ATOM 832 N GLN A 82 15.188 13.074 -0.542 1.00 0.00 N ATOM 833 CA GLN A 82 15.966 12.893 -1.758 1.00 0.00 C ATOM 834 C GLN A 82 15.683 14.015 -2.751 1.00 0.00 C ATOM 835 O GLN A 82 16.594 14.738 -3.161 1.00 0.00 O ATOM 836 CB GLN A 82 15.668 11.531 -2.390 1.00 0.00 C ATOM 837 CG GLN A 82 16.550 11.208 -3.584 1.00 0.00 C ATOM 838 CD GLN A 82 18.025 11.197 -3.232 1.00 0.00 C ATOM 839 OE1 GLN A 82 18.405 10.881 -2.106 1.00 0.00 O ATOM 840 NE2 GLN A 82 18.863 11.543 -4.189 1.00 0.00 N ATOM 841 HE22 GLN A 82 18.501 11.804 -5.128 1.00 0.00 H ATOM 842 HE21 GLN A 82 19.886 11.555 -4.005 1.00 0.00 H ATOM 843 H GLN A 82 14.169 12.865 -0.550 1.00 0.00 H ATOM 844 N ALA A 83 14.422 14.171 -3.122 1.00 0.00 N ATOM 845 CA ALA A 83 14.029 15.192 -4.080 1.00 0.00 C ATOM 846 C ALA A 83 12.795 15.935 -3.590 1.00 0.00 C ATOM 847 O ALA A 83 12.947 17.053 -3.057 1.00 0.00 O ATOM 848 CB ALA A 83 13.777 14.570 -5.446 1.00 0.00 C ATOM 849 OXT ALA A 83 11.681 15.387 -3.714 1.00 0.00 O ATOM 850 H ALA A 83 13.694 13.548 -2.718 1.00 0.00 H TER 851 ALA A 83 HETATM 852 N LYS A 1 3.507 -6.524 -11.581 1.00 0.24 N HETATM 853 CA LYS A 1 2.969 -5.175 -11.298 1.00 0.07 C HETATM 854 C LYS A 1 3.574 -4.628 -10.010 1.00 0.23 C HETATM 855 O LYS A 1 4.346 -3.669 -10.030 1.00 -0.39 O HETATM 856 N LYS A 1 3.219 -5.249 -8.894 1.00 -0.26 N HETATM 857 CA LYS A 1 3.703 -4.833 -7.589 1.00 0.14 C HETATM 858 C LYS A 1 3.953 -6.069 -6.726 1.00 0.21 C HETATM 859 O LYS A 1 3.731 -6.076 -5.518 1.00 -0.39 O HETATM 860 N LYS A 1 4.421 -7.120 -7.374 1.00 -0.26 N HETATM 861 CA LYS A 1 4.691 -8.376 -6.704 1.00 0.16 C HETATM 862 C LYS A 1 6.010 -8.321 -5.941 1.00 0.21 C HETATM 863 O LYS A 1 6.571 -7.238 -5.742 1.00 -0.39 O HETATM 864 N LYS A 1 6.484 -9.492 -5.507 1.00 -0.26 N HETATM 865 CA LYS A 1 7.687 -9.614 -4.681 1.00 0.13 C HETATM 866 C LYS A 1 8.828 -8.710 -5.149 1.00 0.20 C HETATM 867 O LYS A 1 9.535 -8.139 -4.327 1.00 -0.39 O HETATM 868 N LYS A 1 8.982 -8.557 -6.459 1.00 -0.26 N HETATM 869 CA LYS A 1 10.038 -7.718 -7.010 1.00 0.13 C HETATM 870 C LYS A 1 9.961 -6.295 -6.452 1.00 0.20 C HETATM 871 O LYS A 1 10.794 -5.897 -5.634 1.00 -0.39 O HETATM 872 N LYS A 1 8.942 -5.549 -6.860 1.00 -0.26 N HETATM 873 CA LYS A 1 8.822 -4.153 -6.462 1.00 0.13 C HETATM 874 C LYS A 1 8.612 -4.022 -4.955 1.00 0.20 C HETATM 875 O LYS A 1 9.403 -3.379 -4.269 1.00 -0.39 O HETATM 876 N LYS A 1 7.567 -4.656 -4.436 1.00 -0.26 N HETATM 877 CA LYS A 1 7.212 -4.496 -3.030 1.00 0.13 C HETATM 878 C LYS A 1 8.288 -5.048 -2.108 1.00 0.20 C HETATM 879 O LYS A 1 8.909 -4.298 -1.364 1.00 -0.39 O HETATM 880 N LYS A 1 8.524 -6.350 -2.180 1.00 -0.26 N HETATM 881 CA LYS A 1 9.373 -7.021 -1.205 1.00 0.13 C HETATM 882 C LYS A 1 10.800 -6.482 -1.241 1.00 0.20 C HETATM 883 O LYS A 1 11.432 -6.323 -0.195 1.00 -0.39 O HETATM 884 N LYS A 1 11.298 -6.161 -2.431 1.00 -0.26 N HETATM 885 CA LYS A 1 12.672 -5.701 -2.559 1.00 0.13 C HETATM 886 C LYS A 1 12.814 -4.212 -2.237 1.00 0.20 C HETATM 887 O LYS A 1 13.927 -3.717 -2.081 1.00 -0.39 O HETATM 888 N LYS A 1 11.700 -3.492 -2.157 1.00 -0.26 N HETATM 889 CA LYS A 1 11.721 -2.119 -1.645 1.00 0.13 C HETATM 890 C LYS A 1 11.343 -2.101 -0.166 1.00 0.20 C HETATM 891 O LYS A 1 11.553 -1.113 0.536 1.00 -0.39 O HETATM 892 N LYS A 1 10.782 -3.209 0.290 1.00 -0.26 N HETATM 893 CA LYS A 1 10.302 -3.343 1.658 1.00 0.14 C HETATM 894 C LYS A 1 11.410 -3.860 2.569 1.00 0.21 C HETATM 895 O LYS A 1 11.764 -3.223 3.562 1.00 -0.39 O HETATM 896 N LYS A 1 11.953 -5.019 2.218 1.00 -0.26 N HETATM 897 CA LYS A 1 12.960 -5.675 3.039 1.00 0.13 C HETATM 898 C LYS A 1 14.314 -4.988 2.886 1.00 0.20 C HETATM 899 O LYS A 1 15.172 -5.074 3.768 1.00 -0.39 O HETATM 900 N LYS A 1 14.492 -4.294 1.772 1.00 -0.27 N HETATM 901 CA LYS A 1 15.723 -3.559 1.520 1.00 0.11 C HETATM 902 C LYS A 1 15.520 -2.083 1.835 1.00 0.06 C HETATM 903 O LYS A 1 15.276 -1.296 0.897 1.00 -0.57 O HETATM 904 OXT LYS A 1 15.577 -1.715 3.028 1.00 -0.57 O HETATM 905 CB LYS A 1 16.173 -3.730 0.065 1.00 0.07 C HETATM 906 CG LYS A 1 16.510 -5.167 -0.287 1.00 0.18 C HETATM 907 OD1 LYS A 1 16.951 -5.942 0.560 1.00 -0.40 O HETATM 908 ND2 LYS A 1 16.301 -5.535 -1.542 1.00 -0.30 N HETATM 909 H139 LYS A 1 16.506 -6.471 -1.829 1.00 0.18 H HETATM 910 H140 LYS A 1 15.938 -4.877 -2.202 1.00 0.18 H HETATM 911 H137 LYS A 1 17.066 -3.110 -0.101 1.00 0.05 H HETATM 912 H138 LYS A 1 15.362 -3.389 -0.595 1.00 0.05 H HETATM 913 H136 LYS A 1 16.510 -3.956 2.179 1.00 0.08 H HETATM 914 H135 LYS A 1 13.763 -4.274 1.088 1.00 0.19 H HETATM 915 CB LYS A 1 13.053 -7.160 2.663 1.00 -0.01 C HETATM 916 CG LYS A 1 14.029 -7.952 3.517 1.00 -0.02 C HETATM 917 CD LYS A 1 13.939 -9.445 3.242 1.00 0.06 C HETATM 918 NE LYS A 1 14.927 -10.195 4.016 1.00 -0.27 N HETATM 919 CZ LYS A 1 14.918 -11.519 4.169 1.00 0.29 C HETATM 920 NH1 LYS A 1 13.940 -12.253 3.650 1.00 -0.28 N HETATM 921 H131 LYS A 1 13.942 -13.275 3.774 1.00 0.26 H HETATM 922 H132 LYS A 1 13.180 -11.800 3.124 1.00 0.26 H HETATM 923 NH2 LYS A 1 15.883 -12.111 4.861 1.00 -0.28 N HETATM 924 H133 LYS A 1 16.645 -11.549 5.267 1.00 0.26 H HETATM 925 H134 LYS A 1 15.870 -13.133 4.992 1.00 0.26 H HETATM 926 H130 LYS A 1 15.681 -9.664 4.474 1.00 0.26 H HETATM 927 H128 LYS A 1 14.116 -9.622 2.171 1.00 0.07 H HETATM 928 H129 LYS A 1 12.932 -9.798 3.511 1.00 0.07 H HETATM 929 H126 LYS A 1 13.802 -7.771 4.578 1.00 0.03 H HETATM 930 H127 LYS A 1 15.052 -7.611 3.298 1.00 0.03 H HETATM 931 H124 LYS A 1 13.374 -7.232 1.613 1.00 0.03 H HETATM 932 H125 LYS A 1 12.054 -7.608 2.773 1.00 0.03 H HETATM 933 H123 LYS A 1 12.653 -5.601 4.093 1.00 0.08 H HETATM 934 H122 LYS A 1 11.662 -5.454 1.366 1.00 0.19 H HETATM 935 CB LYS A 1 9.110 -4.308 1.667 1.00 0.02 C HETATM 936 CG LYS A 1 8.408 -4.475 2.997 1.00 -0.05 C HETATM 937 CD1 LYS A 1 7.111 -4.021 3.157 1.00 -0.07 C HETATM 938 CE1 LYS A 1 6.444 -4.181 4.356 1.00 -0.04 C HETATM 939 CZ LYS A 1 7.074 -4.795 5.416 1.00 0.08 C HETATM 940 CE2 LYS A 1 8.365 -5.256 5.283 1.00 -0.04 C HETATM 941 CD2 LYS A 1 9.024 -5.097 4.079 1.00 -0.07 C HETATM 942 H118 LYS A 1 10.039 -5.463 3.975 1.00 0.05 H HETATM 943 H120 LYS A 1 8.861 -5.740 6.117 1.00 0.05 H HETATM 944 OH LYS A 1 6.403 -4.955 6.610 1.00 -0.34 O HETATM 945 H121 LYS A 1 5.531 -4.585 6.534 1.00 0.25 H HETATM 946 H119 LYS A 1 5.426 -3.824 4.463 1.00 0.05 H HETATM 947 H117 LYS A 1 6.611 -3.532 2.329 1.00 0.05 H HETATM 948 H115 LYS A 1 9.474 -5.297 1.351 1.00 0.05 H HETATM 949 H116 LYS A 1 8.372 -3.939 0.940 1.00 0.05 H HETATM 950 H114 LYS A 1 9.973 -2.359 2.023 1.00 0.08 H HETATM 951 H113 LYS A 1 10.684 -3.987 -0.331 1.00 0.19 H HETATM 952 CB LYS A 1 10.766 -1.219 -2.436 1.00 -0.01 C HETATM 953 CG LYS A 1 11.232 -0.912 -3.853 1.00 -0.04 C HETATM 954 CD LYS A 1 12.505 -0.078 -3.856 1.00 -0.01 C HETATM 955 CE LYS A 1 12.960 0.249 -5.270 1.00 -0.04 C HETATM 956 NZ LYS A 1 13.240 -0.975 -6.064 1.00 0.22 N HETATM 957 H110 LYS A 1 13.537 -0.713 -6.991 1.00 0.20 H HETATM 958 H111 LYS A 1 12.404 -1.535 -6.125 1.00 0.20 H HETATM 959 H112 LYS A 1 13.969 -1.507 -5.615 1.00 0.20 H HETATM 960 H108 LYS A 1 13.877 0.855 -5.216 1.00 0.08 H HETATM 961 H109 LYS A 1 12.169 0.825 -5.773 1.00 0.08 H HETATM 962 H106 LYS A 1 13.301 -0.641 -3.347 1.00 0.03 H HETATM 963 H107 LYS A 1 12.317 0.862 -3.316 1.00 0.03 H HETATM 964 H104 LYS A 1 10.440 -0.356 -4.377 1.00 0.03 H HETATM 965 H105 LYS A 1 11.425 -1.859 -4.378 1.00 0.03 H HETATM 966 H102 LYS A 1 10.659 -0.268 -1.894 1.00 0.03 H HETATM 967 H103 LYS A 1 9.788 -1.720 -2.495 1.00 0.03 H HETATM 968 H101 LYS A 1 12.742 -1.724 -1.752 1.00 0.08 H HETATM 969 H100 LYS A 1 10.833 -3.894 -2.451 1.00 0.19 H HETATM 970 CB LYS A 1 13.231 -6.017 -3.948 1.00 -0.01 C HETATM 971 CG LYS A 1 13.693 -7.460 -4.105 1.00 -0.02 C HETATM 972 CD LYS A 1 12.538 -8.456 -4.103 1.00 0.06 C HETATM 973 NE LYS A 1 12.843 -9.631 -3.290 1.00 -0.27 N HETATM 974 CZ LYS A 1 12.704 -10.888 -3.705 1.00 0.29 C HETATM 975 NH1 LYS A 1 12.328 -11.145 -4.948 1.00 -0.28 N HETATM 976 H96 LYS A 1 12.222 -12.120 -5.263 1.00 0.26 H HETATM 977 H97 LYS A 1 12.141 -10.370 -5.600 1.00 0.26 H HETATM 978 NH2 LYS A 1 12.958 -11.892 -2.878 1.00 -0.28 N HETATM 979 H98 LYS A 1 13.251 -11.700 -1.909 1.00 0.26 H HETATM 980 H99 LYS A 1 12.862 -12.864 -3.204 1.00 0.26 H HETATM 981 H95 LYS A 1 13.188 -9.476 -2.332 1.00 0.26 H HETATM 982 H93 LYS A 1 12.342 -8.778 -5.136 1.00 0.07 H HETATM 983 H94 LYS A 1 11.642 -7.963 -3.697 1.00 0.07 H HETATM 984 H91 LYS A 1 14.369 -7.705 -3.272 1.00 0.03 H HETATM 985 H92 LYS A 1 14.235 -7.553 -5.057 1.00 0.03 H HETATM 986 H89 LYS A 1 14.089 -5.355 -4.137 1.00 0.03 H HETATM 987 H90 LYS A 1 12.445 -5.821 -4.692 1.00 0.03 H HETATM 988 H88 LYS A 1 13.274 -6.255 -1.824 1.00 0.08 H HETATM 989 H87 LYS A 1 10.723 -6.236 -3.246 1.00 0.19 H HETATM 990 CB LYS A 1 9.362 -8.532 -1.445 1.00 -0.01 C HETATM 991 CG LYS A 1 10.197 -9.323 -0.453 1.00 -0.04 C HETATM 992 CD LYS A 1 10.160 -10.812 -0.753 1.00 -0.01 C HETATM 993 CE LYS A 1 8.749 -11.368 -0.660 1.00 -0.04 C HETATM 994 NZ LYS A 1 8.731 -12.851 -0.738 1.00 0.22 N HETATM 995 H84 LYS A 1 7.780 -13.179 -0.673 1.00 0.20 H HETATM 996 H85 LYS A 1 9.271 -13.234 0.022 1.00 0.20 H HETATM 997 H86 LYS A 1 9.129 -13.146 -1.616 1.00 0.20 H HETATM 998 H82 LYS A 1 8.151 -10.961 -1.489 1.00 0.08 H HETATM 999 H83 LYS A 1 8.307 -11.057 0.298 1.00 0.08 H HETATM 1000 H80 LYS A 1 10.799 -11.338 -0.028 1.00 0.03 H HETATM 1001 H81 LYS A 1 10.543 -10.981 -1.770 1.00 0.03 H HETATM 1002 H78 LYS A 1 9.804 -9.153 0.560 1.00 0.03 H HETATM 1003 H79 LYS A 1 11.239 -8.974 -0.505 1.00 0.03 H HETATM 1004 H76 LYS A 1 9.752 -8.724 -2.455 1.00 0.03 H HETATM 1005 H77 LYS A 1 8.322 -8.885 -1.380 1.00 0.03 H HETATM 1006 H75 LYS A 1 8.961 -6.828 -0.203 1.00 0.08 H HETATM 1007 H74 LYS A 1 8.111 -6.883 -2.919 1.00 0.19 H HETATM 1008 CB LYS A 1 5.874 -5.169 -2.720 1.00 -0.01 C HETATM 1009 CG LYS A 1 5.473 -5.187 -1.235 1.00 -0.04 C HETATM 1010 CD1 LYS A 1 5.505 -3.790 -0.631 1.00 -0.06 C HETATM 1011 H68 LYS A 1 5.213 -3.842 0.428 1.00 0.02 H HETATM 1012 H69 LYS A 1 4.803 -3.140 -1.173 1.00 0.02 H HETATM 1013 H70 LYS A 1 6.522 -3.379 -0.712 1.00 0.02 H HETATM 1014 CD2 LYS A 1 4.095 -5.788 -1.086 1.00 -0.06 C HETATM 1015 H71 LYS A 1 4.085 -6.796 -1.526 1.00 0.02 H HETATM 1016 H72 LYS A 1 3.361 -5.154 -1.605 1.00 0.02 H HETATM 1017 H73 LYS A 1 3.836 -5.851 -0.019 1.00 0.02 H HETATM 1018 H67 LYS A 1 6.192 -5.816 -0.689 1.00 0.03 H HETATM 1019 H65 LYS A 1 5.929 -6.211 -3.069 1.00 0.03 H HETATM 1020 H66 LYS A 1 5.089 -4.636 -3.277 1.00 0.03 H HETATM 1021 H64 LYS A 1 7.110 -3.419 -2.829 1.00 0.08 H HETATM 1022 H63 LYS A 1 7.015 -5.253 -5.018 1.00 0.19 H HETATM 1023 CB LYS A 1 7.683 -3.465 -7.222 1.00 -0.01 C HETATM 1024 CG LYS A 1 7.497 -2.002 -6.837 1.00 -0.02 C HETATM 1025 CD LYS A 1 6.447 -1.313 -7.698 1.00 0.06 C HETATM 1026 NE LYS A 1 6.877 -1.159 -9.083 1.00 -0.27 N HETATM 1027 CZ LYS A 1 6.229 -0.425 -9.982 1.00 0.29 C HETATM 1028 NH1 LYS A 1 5.118 0.221 -9.646 1.00 -0.28 N HETATM 1029 H59 LYS A 1 4.620 0.788 -10.347 1.00 0.26 H HETATM 1030 H60 LYS A 1 4.754 0.155 -8.685 1.00 0.26 H HETATM 1031 NH2 LYS A 1 6.688 -0.343 -11.223 1.00 -0.28 N HETATM 1032 H61 LYS A 1 7.549 -0.842 -11.488 1.00 0.26 H HETATM 1033 H62 LYS A 1 6.184 0.220 -11.922 1.00 0.26 H HETATM 1034 H58 LYS A 1 7.733 -1.648 -9.382 1.00 0.26 H HETATM 1035 H56 LYS A 1 6.244 -0.317 -7.278 1.00 0.07 H HETATM 1036 H57 LYS A 1 5.525 -1.913 -7.679 1.00 0.07 H HETATM 1037 H54 LYS A 1 8.456 -1.478 -6.960 1.00 0.03 H HETATM 1038 H55 LYS A 1 7.183 -1.949 -5.784 1.00 0.03 H HETATM 1039 H52 LYS A 1 6.747 -4.003 -7.010 1.00 0.03 H HETATM 1040 H53 LYS A 1 7.901 -3.517 -8.299 1.00 0.03 H HETATM 1041 H51 LYS A 1 9.762 -3.644 -6.721 1.00 0.08 H HETATM 1042 H50 LYS A 1 8.244 -5.953 -7.451 1.00 0.19 H HETATM 1043 CB LYS A 1 9.954 -7.700 -8.538 1.00 -0.00 C HETATM 1044 CG LYS A 1 11.016 -6.843 -9.206 1.00 0.00 C HETATM 1045 CD LYS A 1 10.968 -6.944 -10.713 1.00 0.04 C HETATM 1046 OE1 LYS A 1 11.873 -7.573 -11.300 1.00 -0.57 O HETATM 1047 OE2 LYS A 1 10.018 -6.408 -11.321 1.00 -0.57 O HETATM 1048 H48 LYS A 1 12.007 -7.174 -8.861 1.00 0.04 H HETATM 1049 H49 LYS A 1 10.858 -5.794 -8.916 1.00 0.04 H HETATM 1050 H46 LYS A 1 8.966 -7.312 -8.825 1.00 0.03 H HETATM 1051 H47 LYS A 1 10.063 -8.732 -8.902 1.00 0.03 H HETATM 1052 H45 LYS A 1 11.008 -8.149 -6.720 1.00 0.08 H HETATM 1053 H44 LYS A 1 8.358 -9.029 -7.082 1.00 0.19 H HETATM 1054 CB LYS A 1 8.138 -11.086 -4.618 1.00 -0.01 C HETATM 1055 CG LYS A 1 8.198 -11.838 -5.958 1.00 -0.04 C HETATM 1056 CD1 LYS A 1 9.530 -11.619 -6.659 1.00 -0.06 C HETATM 1057 H38 LYS A 1 9.538 -12.170 -7.611 1.00 0.02 H HETATM 1058 H39 LYS A 1 10.346 -11.983 -6.018 1.00 0.02 H HETATM 1059 H40 LYS A 1 9.669 -10.546 -6.855 1.00 0.02 H HETATM 1060 CD2 LYS A 1 7.952 -13.323 -5.743 1.00 -0.06 C HETATM 1061 H41 LYS A 1 6.986 -13.465 -5.236 1.00 0.02 H HETATM 1062 H42 LYS A 1 8.757 -13.742 -5.122 1.00 0.02 H HETATM 1063 H43 LYS A 1 7.934 -13.836 -6.716 1.00 0.02 H HETATM 1064 H37 LYS A 1 7.401 -11.445 -6.607 1.00 0.03 H HETATM 1065 H35 LYS A 1 7.437 -11.624 -3.963 1.00 0.03 H HETATM 1066 H36 LYS A 1 9.145 -11.110 -4.175 1.00 0.03 H HETATM 1067 H34 LYS A 1 7.420 -9.300 -3.661 1.00 0.08 H HETATM 1068 H33 LYS A 1 5.993 -10.326 -5.758 1.00 0.19 H HETATM 1069 CB LYS A 1 4.697 -9.531 -7.717 1.00 0.09 C HETATM 1070 OG1 LYS A 1 5.342 -9.116 -8.930 1.00 -0.39 O HETATM 1071 H29 LYS A 1 5.341 -9.836 -9.550 1.00 0.21 H HETATM 1072 CG2 LYS A 1 3.277 -9.979 -8.016 1.00 -0.03 C HETATM 1073 H30 LYS A 1 3.298 -10.805 -8.742 1.00 0.03 H HETATM 1074 H31 LYS A 1 2.708 -9.137 -8.436 1.00 0.03 H HETATM 1075 H32 LYS A 1 2.797 -10.319 -7.087 1.00 0.03 H HETATM 1076 H28 LYS A 1 5.254 -10.377 -7.288 1.00 0.06 H HETATM 1077 H27 LYS A 1 3.884 -8.558 -5.979 1.00 0.08 H HETATM 1078 H26 LYS A 1 4.594 -7.047 -8.356 1.00 0.19 H HETATM 1079 CB LYS A 1 2.677 -3.897 -6.942 1.00 0.00 C HETATM 1080 CG LYS A 1 3.123 -3.278 -5.651 1.00 -0.04 C HETATM 1081 CD1 LYS A 1 4.330 -2.700 -5.380 1.00 0.02 C HETATM 1082 NE1 LYS A 1 4.348 -2.228 -4.093 1.00 -0.29 N HETATM 1083 CE2 LYS A 1 3.145 -2.505 -3.505 1.00 0.06 C HETATM 1084 CD2 LYS A 1 2.349 -3.167 -4.459 1.00 -0.02 C HETATM 1085 CE3 LYS A 1 1.058 -3.561 -4.105 1.00 -0.07 C HETATM 1086 CZ3 LYS A 1 0.614 -3.286 -2.829 1.00 -0.08 C HETATM 1087 CH2 LYS A 1 1.426 -2.626 -1.904 1.00 -0.08 C HETATM 1088 CZ2 LYS A 1 2.691 -2.228 -2.223 1.00 -0.04 C HETATM 1089 H23 LYS A 1 3.318 -1.715 -1.503 1.00 0.05 H HETATM 1090 H25 LYS A 1 1.042 -2.425 -0.910 1.00 0.05 H HETATM 1091 H24 LYS A 1 -0.386 -3.588 -2.538 1.00 0.05 H HETATM 1092 H22 LYS A 1 0.419 -4.071 -4.817 1.00 0.05 H HETATM 1093 H21 LYS A 1 5.138 -1.744 -3.643 1.00 0.22 H HETATM 1094 H20 LYS A 1 5.158 -2.625 -6.084 1.00 0.08 H HETATM 1095 H18 LYS A 1 1.761 -4.474 -6.747 1.00 0.04 H HETATM 1096 H19 LYS A 1 2.456 -3.087 -7.652 1.00 0.04 H HETATM 1097 H17 LYS A 1 4.651 -4.289 -7.711 1.00 0.08 H HETATM 1098 H16 LYS A 1 2.597 -6.030 -8.952 1.00 0.19 H HETATM 1099 CB LYS A 1 1.442 -5.231 -11.173 1.00 0.01 C HETATM 1100 CG LYS A 1 0.779 -3.867 -11.047 1.00 -0.04 C HETATM 1101 CD LYS A 1 -0.682 -3.997 -10.645 1.00 -0.01 C HETATM 1102 CE LYS A 1 -1.410 -2.661 -10.704 1.00 -0.04 C HETATM 1103 NZ LYS A 1 -1.538 -2.154 -12.098 1.00 0.22 N HETATM 1104 H13 LYS A 1 -2.024 -1.271 -12.091 1.00 0.20 H HETATM 1105 H14 LYS A 1 -2.056 -2.818 -12.651 1.00 0.20 H HETATM 1106 H15 LYS A 1 -0.620 -2.029 -12.496 1.00 0.20 H HETATM 1107 H11 LYS A 1 -0.849 -1.925 -10.109 1.00 0.08 H HETATM 1108 H12 LYS A 1 -2.417 -2.786 -10.278 1.00 0.08 H HETATM 1109 H9 LYS A 1 -0.735 -4.385 -9.617 1.00 0.03 H HETATM 1110 H10 LYS A 1 -1.177 -4.702 -11.329 1.00 0.03 H HETATM 1111 H7 LYS A 1 0.839 -3.349 -12.015 1.00 0.03 H HETATM 1112 H8 LYS A 1 1.310 -3.280 -10.283 1.00 0.03 H HETATM 1113 H5 LYS A 1 1.190 -5.822 -10.280 1.00 0.03 H HETATM 1114 H6 LYS A 1 1.040 -5.729 -12.068 1.00 0.03 H HETATM 1115 H4 LYS A 1 3.234 -4.505 -12.129 1.00 0.11 H HETATM 1116 H1 LYS A 1 3.101 -6.876 -12.434 1.00 0.20 H HETATM 1117 H2 LYS A 1 3.278 -7.144 -10.819 1.00 0.20 H HETATM 1118 H3 LYS A 1 4.508 -6.472 -11.683 1.00 0.20 H CONECT 1 2 8 9 10 CONECT 8 1 CONECT 9 1 CONECT 10 1 CONECT 852 853 1116 1117 1118 CONECT 853 852 854 1099 1115 CONECT 854 853 855 856 CONECT 855 854 CONECT 856 854 857 1098 CONECT 857 856 858 1079 1097 CONECT 858 857 859 860 CONECT 859 858 CONECT 860 858 861 1078 CONECT 861 860 862 1069 1077 CONECT 862 861 863 864 CONECT 863 862 CONECT 864 862 865 1068 CONECT 865 864 866 1054 1067 CONECT 866 865 867 868 CONECT 867 866 CONECT 868 866 869 1053 CONECT 869 868 870 1043 1052 CONECT 870 869 871 872 CONECT 871 870 CONECT 872 870 873 1042 CONECT 873 872 874 1023 1041 CONECT 874 873 875 876 CONECT 875 874 CONECT 876 874 877 1022 CONECT 877 876 878 1008 1021 CONECT 878 877 879 880 CONECT 879 878 CONECT 880 878 881 1007 CONECT 881 880 882 990 1006 CONECT 882 881 883 884 CONECT 883 882 CONECT 884 882 885 989 CONECT 885 884 886 970 988 CONECT 886 885 887 888 CONECT 887 886 CONECT 888 886 889 969 CONECT 889 888 890 952 968 CONECT 890 889 891 892 CONECT 891 890 CONECT 892 890 893 951 CONECT 893 892 894 935 950 CONECT 894 893 895 896 CONECT 895 894 CONECT 896 894 897 934 CONECT 897 896 898 915 933 CONECT 898 897 899 900 CONECT 899 898 CONECT 900 898 901 914 CONECT 901 900 902 905 913 CONECT 902 901 903 904 CONECT 903 902 CONECT 904 902 CONECT 905 901 906 911 912 CONECT 906 905 907 908 CONECT 907 906 CONECT 908 906 909 910 CONECT 909 908 CONECT 910 908 CONECT 911 905 CONECT 912 905 CONECT 913 901 CONECT 914 900 CONECT 915 897 916 931 932 CONECT 916 915 917 929 930 CONECT 917 916 918 927 928 CONECT 918 917 919 926 CONECT 919 918 920 923 CONECT 920 919 921 922 CONECT 921 920 CONECT 922 920 CONECT 923 919 924 925 CONECT 924 923 CONECT 925 923 CONECT 926 918 CONECT 927 917 CONECT 928 917 CONECT 929 916 CONECT 930 916 CONECT 931 915 CONECT 932 915 CONECT 933 897 CONECT 934 896 CONECT 935 893 936 948 949 CONECT 936 935 937 941 CONECT 937 936 938 947 CONECT 938 937 939 946 CONECT 939 938 940 944 CONECT 940 939 941 943 CONECT 941 936 940 942 CONECT 942 941 CONECT 943 940 CONECT 944 939 945 CONECT 945 944 CONECT 946 938 CONECT 947 937 CONECT 948 935 CONECT 949 935 CONECT 950 893 CONECT 951 892 CONECT 952 889 953 966 967 CONECT 953 952 954 964 965 CONECT 954 953 955 962 963 CONECT 955 954 956 960 961 CONECT 956 955 957 958 959 CONECT 957 956 CONECT 958 956 CONECT 959 956 CONECT 960 955 CONECT 961 955 CONECT 962 954 CONECT 963 954 CONECT 964 953 CONECT 965 953 CONECT 966 952 CONECT 967 952 CONECT 968 889 CONECT 969 888 CONECT 970 885 971 986 987 CONECT 971 970 972 984 985 CONECT 972 971 973 982 983 CONECT 973 972 974 981 CONECT 974 973 975 978 CONECT 975 974 976 977 CONECT 976 975 CONECT 977 975 CONECT 978 974 979 980 CONECT 979 978 CONECT 980 978 CONECT 981 973 CONECT 982 972 CONECT 983 972 CONECT 984 971 CONECT 985 971 CONECT 986 970 CONECT 987 970 CONECT 988 885 CONECT 989 884 CONECT 990 881 991 1004 1005 CONECT 991 990 992 1002 1003 CONECT 992 991 993 1000 1001 CONECT 993 992 994 998 999 CONECT 994 993 995 996 997 CONECT 995 994 CONECT 996 994 CONECT 997 994 CONECT 998 993 CONECT 999 993 CONECT 1000 992 CONECT 1001 992 CONECT 1002 991 CONECT 1003 991 CONECT 1004 990 CONECT 1005 990 CONECT 1006 881 CONECT 1007 880 CONECT 1008 877 1009 1019 1020 CONECT 1009 1008 1010 1014 1018 CONECT 1010 1009 1011 1012 1013 CONECT 1011 1010 CONECT 1012 1010 CONECT 1013 1010 CONECT 1014 1009 1015 1016 1017 CONECT 1015 1014 CONECT 1016 1014 CONECT 1017 1014 CONECT 1018 1009 CONECT 1019 1008 CONECT 1020 1008 CONECT 1021 877 CONECT 1022 876 CONECT 1023 873 1024 1039 1040 CONECT 1024 1023 1025 1037 1038 CONECT 1025 1024 1026 1035 1036 CONECT 1026 1025 1027 1034 CONECT 1027 1026 1028 1031 CONECT 1028 1027 1029 1030 CONECT 1029 1028 CONECT 1030 1028 CONECT 1031 1027 1032 1033 CONECT 1032 1031 CONECT 1033 1031 CONECT 1034 1026 CONECT 1035 1025 CONECT 1036 1025 CONECT 1037 1024 CONECT 1038 1024 CONECT 1039 1023 CONECT 1040 1023 CONECT 1041 873 CONECT 1042 872 CONECT 1043 869 1044 1050 1051 CONECT 1044 1043 1045 1048 1049 CONECT 1045 1044 1046 1047 CONECT 1046 1045 CONECT 1047 1045 CONECT 1048 1044 CONECT 1049 1044 CONECT 1050 1043 CONECT 1051 1043 CONECT 1052 869 CONECT 1053 868 CONECT 1054 865 1055 1065 1066 CONECT 1055 1054 1056 1060 1064 CONECT 1056 1055 1057 1058 1059 CONECT 1057 1056 CONECT 1058 1056 CONECT 1059 1056 CONECT 1060 1055 1061 1062 1063 CONECT 1061 1060 CONECT 1062 1060 CONECT 1063 1060 CONECT 1064 1055 CONECT 1065 1054 CONECT 1066 1054 CONECT 1067 865 CONECT 1068 864 CONECT 1069 861 1070 1072 1076 CONECT 1070 1069 1071 CONECT 1071 1070 CONECT 1072 1069 1073 1074 1075 CONECT 1073 1072 CONECT 1074 1072 CONECT 1075 1072 CONECT 1076 1069 CONECT 1077 861 CONECT 1078 860 CONECT 1079 857 1080 1095 1096 CONECT 1080 1079 1081 1084 CONECT 1081 1080 1082 1094 CONECT 1082 1081 1083 1093 CONECT 1083 1082 1084 1088 CONECT 1084 1080 1083 1085 CONECT 1085 1084 1086 1092 CONECT 1086 1085 1087 1091 CONECT 1087 1086 1088 1090 CONECT 1088 1083 1087 1089 CONECT 1089 1088 CONECT 1090 1087 CONECT 1091 1086 CONECT 1092 1085 CONECT 1093 1082 CONECT 1094 1081 CONECT 1095 1079 CONECT 1096 1079 CONECT 1097 857 CONECT 1098 856 CONECT 1099 853 1100 1113 1114 CONECT 1100 1099 1101 1111 1112 CONECT 1101 1100 1102 1109 1110 CONECT 1102 1101 1103 1107 1108 CONECT 1103 1102 1104 1105 1106 CONECT 1104 1103 CONECT 1105 1103 CONECT 1106 1103 CONECT 1107 1102 CONECT 1108 1102 CONECT 1109 1101 CONECT 1110 1101 CONECT 1111 1100 CONECT 1112 1100 CONECT 1113 1099 CONECT 1114 1099 CONECT 1115 853 CONECT 1116 852 CONECT 1117 852 CONECT 1118 852 MASTER 0 0 0 0 0 0 0 0 1117 1 271 7 END
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13-mer
5yyz
RCSB PDB
PDBbind
13-mer
6bij
RCSB PDB
PDBbind
13-mer
6bil
RCSB PDB
PDBbind
13-mer
6bin
RCSB PDB
PDBbind
13-mer
6bir
RCSB PDB
PDBbind
13-mer
6biv
RCSB PDB
PDBbind
13-mer
6bix
RCSB PDB
PDBbind
13-mer
6biy
RCSB PDB
PDBbind
13-mer
6cf6
RCSB PDB
PDBbind
13-mer
6drt
RCSB PDB
PDBbind
13-mer
6e8k
RCSB PDB
PDBbind
13-mer
6e8m
RCSB PDB
PDBbind
13-mer
6o7g
RCSB PDB
PDBbind
13-mer
6o3y
RCSB PDB
PDBbind
13-mer
6nkp
RCSB PDB
PDBbind
13-mer
6n9t
RCSB PDB
PDBbind
13-mer
6n87
RCSB PDB
PDBbind
13-mer
6n7q
RCSB PDB
PDBbind
13-mer
6hy7
RCSB PDB
PDBbind
13-mer
6bcy
RCSB PDB
PDBbind
13-mer
5yy9
RCSB PDB
PDBbind
13-mer
5mtw
RCSB PDB
PDBbind
13-mer
Entry Information
PDB ID
6bnh
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Bromodomain-containing protein 4
Ligand Name
13-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=158uM
Release Year
2017
Protein/NA Sequence
Check fasta file
Primary Reference
(2017) Sci Rep Vol. 7: pp. 16272-16272
Ligand Properties
Formula
C
8
1
H
1
4
2
N
2
7
O
1
9
Molecular Weight
1798.160
Exact Mass
1797.100
No. of atoms
269
No. of bonds
271
Polar Surface Area
831.73
LOGP Value
-1.03 (
Computed with XLOGP3
)
-5.38 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 20
No. of Hydrogen Bond Acceptors: 19
No. of Rotatable Bonds: 75
No. of Nitrogen and Oxygen Atoms: 46
No. of Rings: 3
Canonical SMILES
[NH3+]CCCC[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)CC(=O)N)CCC[NH+]=C(N)N)Cc1ccc(cc1)O)CCCC[NH3+])CCC[NH+]=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])Cc1c[nH]c2c1cccc2)CC(C)C)CCC(=O)O)CCC[NH+]=C(N)N)CC(C)C
InChI String
InChI=1S/C81H135N27O19/c1-43(2)37-58(104-70(118)55(23-15-35-94-80(89)90)99-72(120)57(29-30-64(112)113)102-74(122)59(38-44(3)4)106-77(125)65(45(5)109)108-76(124)61(103-66(114)50(85)18-8-11-31-82)40-47-42-96-51-19-7-6-17-49(47)51)73(121)100-52(20-9-12-32-83)67(115)98-54(22-14-34-93-79(87)88)68(116)97-53(21-10-13-33-84)69(117)105-60(39-46-25-27-48(110)28-26-46)75(123)101-56(24-16-36-95-81(91)92)71(119)107-62(78(126)127)41-63(86)111/h6-7,17,19,25-28,42-45,50,52-62,65,96,109-110H,8-16,18,20-24,29-41,82-85H2,1-5H3,(H2,86,111)(H,97,116)(H,98,115)(H,99,120)(H,100,121)(H,101,123)(H,102,122)(H,103,114)(H,104,118)(H,105,117)(H,106,125)(H,107,119)(H,108,124)(H,112,113)(H,126,127)(H4,87,88,93)(H4,89,90,94)(H4,91,92,95)/p+7/t45-,50+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+/m1/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):
Q6NYC1
O60885
Entrez Gene ID
NCBI Entrez Gene ID:
23210
23476
ASD
Information of known allosteric effects of PDB entries
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