Browse entries in the PDBbind-CN Database
HEADER 2NCZ_COMPLEX COMPND 2NCZ_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 GLU A 84 219 ATOM 1 N SER A 1 -13.412 -9.259 -11.630 1.00 0.00 N ATOM 2 CA SER A 1 -13.273 -8.123 -12.563 1.00 0.00 C ATOM 3 C SER A 1 -13.751 -6.817 -11.917 1.00 0.00 C ATOM 4 O SER A 1 -12.988 -5.856 -11.812 1.00 0.00 O ATOM 5 CB SER A 1 -14.063 -8.403 -13.846 1.00 0.00 C ATOM 6 OG SER A 1 -13.895 -7.366 -14.800 1.00 0.00 O ATOM 7 HG SER A 1 -14.418 -7.580 -15.613 1.00 0.00 H ATOM 8 HN3 SER A 1 -14.411 -9.366 -11.362 1.00 0.00 H ATOM 9 HN2 SER A 1 -12.841 -9.079 -10.779 1.00 0.00 H ATOM 10 HN1 SER A 1 -13.081 -10.129 -12.094 1.00 0.00 H ATOM 11 N GLU A 2 -15.005 -6.780 -11.469 1.00 0.00 N ATOM 12 CA GLU A 2 -15.574 -5.551 -10.919 1.00 0.00 C ATOM 13 C GLU A 2 -15.494 -5.523 -9.394 1.00 0.00 C ATOM 14 O GLU A 2 -15.794 -4.509 -8.767 1.00 0.00 O ATOM 15 CB GLU A 2 -17.031 -5.384 -11.363 1.00 0.00 C ATOM 16 CG GLU A 2 -17.925 -6.550 -10.978 1.00 0.00 C ATOM 17 CD GLU A 2 -19.391 -6.278 -11.236 1.00 0.00 C ATOM 18 OE1 GLU A 2 -19.817 -6.352 -12.406 1.00 0.00 O ATOM 19 OE2 GLU A 2 -20.131 -5.997 -10.267 1.00 0.00 O ATOM 20 H GLU A 2 -15.589 -7.640 -11.511 1.00 0.00 H ATOM 21 N GLU A 3 -15.073 -6.625 -8.796 1.00 0.00 N ATOM 22 CA GLU A 3 -15.044 -6.729 -7.342 1.00 0.00 C ATOM 23 C GLU A 3 -13.875 -5.941 -6.758 1.00 0.00 C ATOM 24 O GLU A 3 -13.852 -5.645 -5.566 1.00 0.00 O ATOM 25 CB GLU A 3 -14.970 -8.188 -6.893 1.00 0.00 C ATOM 26 CG GLU A 3 -13.614 -8.808 -7.113 1.00 0.00 C ATOM 27 CD GLU A 3 -13.343 -9.130 -8.562 1.00 0.00 C ATOM 28 OE1 GLU A 3 -13.749 -10.214 -9.020 1.00 0.00 O ATOM 29 OE2 GLU A 3 -12.730 -8.296 -9.258 1.00 0.00 O ATOM 30 H GLU A 3 -14.757 -7.431 -9.373 1.00 0.00 H ATOM 31 N GLU A 4 -12.904 -5.613 -7.596 1.00 0.00 N ATOM 32 CA GLU A 4 -11.733 -4.880 -7.137 1.00 0.00 C ATOM 33 C GLU A 4 -11.949 -3.363 -7.210 1.00 0.00 C ATOM 34 O GLU A 4 -11.651 -2.649 -6.253 1.00 0.00 O ATOM 35 CB GLU A 4 -10.484 -5.306 -7.927 1.00 0.00 C ATOM 36 CG GLU A 4 -10.588 -5.072 -9.427 1.00 0.00 C ATOM 37 CD GLU A 4 -9.346 -5.511 -10.170 1.00 0.00 C ATOM 38 OE1 GLU A 4 -9.273 -6.689 -10.577 1.00 0.00 O ATOM 39 OE2 GLU A 4 -8.434 -4.678 -10.356 1.00 0.00 O ATOM 40 H GLU A 4 -12.979 -5.883 -8.598 1.00 0.00 H ATOM 41 N ASP A 5 -12.486 -2.865 -8.326 1.00 0.00 N ATOM 42 CA ASP A 5 -12.614 -1.421 -8.514 1.00 0.00 C ATOM 43 C ASP A 5 -13.951 -0.902 -7.990 1.00 0.00 C ATOM 44 O ASP A 5 -14.127 0.303 -7.805 1.00 0.00 O ATOM 45 CB ASP A 5 -12.412 -1.026 -9.986 1.00 0.00 C ATOM 46 CG ASP A 5 -10.986 -1.249 -10.459 1.00 0.00 C ATOM 47 OD1 ASP A 5 -10.058 -0.612 -9.905 1.00 0.00 O ATOM 48 OD2 ASP A 5 -10.782 -2.038 -11.404 1.00 0.00 O ATOM 49 H ASP A 5 -12.817 -3.512 -9.070 1.00 0.00 H ATOM 50 N LYS A 6 -14.892 -1.806 -7.742 1.00 0.00 N ATOM 51 CA LYS A 6 -16.200 -1.422 -7.224 1.00 0.00 C ATOM 52 C LYS A 6 -16.406 -2.051 -5.848 1.00 0.00 C ATOM 53 O LYS A 6 -17.506 -2.455 -5.474 1.00 0.00 O ATOM 54 CB LYS A 6 -17.303 -1.829 -8.212 1.00 0.00 C ATOM 55 CG LYS A 6 -18.687 -1.301 -7.858 1.00 0.00 C ATOM 56 CD LYS A 6 -19.647 -1.382 -9.038 1.00 0.00 C ATOM 57 CE LYS A 6 -19.710 -2.780 -9.631 1.00 0.00 C ATOM 58 NZ LYS A 6 -20.278 -3.775 -8.683 1.00 0.00 N ATOM 59 HZ1 LYS A 6 -19.686 -3.815 -7.829 1.00 0.00 H ATOM 60 HZ2 LYS A 6 -21.245 -3.492 -8.424 1.00 0.00 H ATOM 61 HZ3 LYS A 6 -20.299 -4.711 -9.136 1.00 0.00 H ATOM 62 H LYS A 6 -14.691 -2.811 -7.921 1.00 0.00 H ATOM 63 N CYS A 7 -15.314 -2.146 -5.111 1.00 0.00 N ATOM 64 CA CYS A 7 -15.324 -2.749 -3.783 1.00 0.00 C ATOM 65 C CYS A 7 -15.722 -1.724 -2.725 1.00 0.00 C ATOM 66 O CYS A 7 -15.678 -0.514 -2.965 1.00 0.00 O ATOM 67 CB CYS A 7 -13.935 -3.305 -3.457 1.00 0.00 C ATOM 68 SG CYS A 7 -13.898 -4.453 -2.060 1.00 0.00 S ATOM 69 H CYS A 7 -14.418 -1.779 -5.490 1.00 0.00 H ATOM 70 N LYS A 8 -16.123 -2.223 -1.562 1.00 0.00 N ATOM 71 CA LYS A 8 -16.403 -1.382 -0.408 1.00 0.00 C ATOM 72 C LYS A 8 -15.157 -1.281 0.472 1.00 0.00 C ATOM 73 O LYS A 8 -14.287 -2.155 0.423 1.00 0.00 O ATOM 74 CB LYS A 8 -17.573 -1.951 0.401 1.00 0.00 C ATOM 75 CG LYS A 8 -18.949 -1.539 -0.101 1.00 0.00 C ATOM 76 CD LYS A 8 -19.244 -2.077 -1.492 1.00 0.00 C ATOM 77 CE LYS A 8 -20.650 -1.712 -1.940 1.00 0.00 C ATOM 78 NZ LYS A 8 -21.681 -2.207 -0.989 1.00 0.00 N ATOM 79 HZ1 LYS A 8 -21.619 -3.243 -0.921 1.00 0.00 H ATOM 80 HZ2 LYS A 8 -21.517 -1.786 -0.052 1.00 0.00 H ATOM 81 HZ3 LYS A 8 -22.625 -1.937 -1.332 1.00 0.00 H ATOM 82 H LYS A 8 -16.241 -3.252 -1.472 1.00 0.00 H ATOM 83 N PRO A 9 -15.051 -0.213 1.285 1.00 0.00 N ATOM 84 CA PRO A 9 -13.886 0.013 2.144 1.00 0.00 C ATOM 85 C PRO A 9 -13.730 -1.056 3.213 1.00 0.00 C ATOM 86 O PRO A 9 -14.715 -1.596 3.720 1.00 0.00 O ATOM 87 CB PRO A 9 -14.156 1.354 2.823 1.00 0.00 C ATOM 88 CG PRO A 9 -15.312 1.967 2.103 1.00 0.00 C ATOM 89 CD PRO A 9 -16.059 0.848 1.433 1.00 0.00 C ATOM 90 N MET A 10 -12.488 -1.345 3.557 1.00 0.00 N ATOM 91 CA MET A 10 -12.191 -2.259 4.643 1.00 0.00 C ATOM 92 C MET A 10 -12.182 -1.502 5.967 1.00 0.00 C ATOM 93 O MET A 10 -12.142 -0.271 5.983 1.00 0.00 O ATOM 94 CB MET A 10 -10.849 -2.955 4.408 1.00 0.00 C ATOM 95 CG MET A 10 -9.681 -2.001 4.258 1.00 0.00 C ATOM 96 SD MET A 10 -8.117 -2.851 3.981 1.00 0.00 S ATOM 97 CE MET A 10 -8.508 -3.833 2.533 1.00 0.00 C ATOM 98 H MET A 10 -11.703 -0.906 3.036 1.00 0.00 H ATOM 99 N SER A 11 -12.217 -2.242 7.062 1.00 0.00 N ATOM 100 CA SER A 11 -12.332 -1.657 8.393 1.00 0.00 C ATOM 101 C SER A 11 -11.039 -0.971 8.843 1.00 0.00 C ATOM 102 O SER A 11 -10.012 -1.048 8.161 1.00 0.00 O ATOM 103 CB SER A 11 -12.728 -2.737 9.404 1.00 0.00 C ATOM 104 OG SER A 11 -11.791 -3.801 9.410 1.00 0.00 O ATOM 105 HG SER A 11 -11.752 -4.210 8.509 1.00 0.00 H ATOM 106 H SER A 11 -12.161 -3.276 6.971 1.00 0.00 H ATOM 107 N TYR A 12 -11.099 -0.315 9.997 1.00 0.00 N ATOM 108 CA TYR A 12 -9.946 0.386 10.561 1.00 0.00 C ATOM 109 C TYR A 12 -8.812 -0.600 10.845 1.00 0.00 C ATOM 110 O TYR A 12 -7.643 -0.308 10.580 1.00 0.00 O ATOM 111 CB TYR A 12 -10.370 1.119 11.840 1.00 0.00 C ATOM 112 CG TYR A 12 -9.343 2.090 12.383 1.00 0.00 C ATOM 113 CD1 TYR A 12 -8.228 1.642 13.074 1.00 0.00 C ATOM 114 CD2 TYR A 12 -9.506 3.458 12.221 1.00 0.00 C ATOM 115 CE1 TYR A 12 -7.301 2.528 13.589 1.00 0.00 C ATOM 116 CE2 TYR A 12 -8.584 4.351 12.729 1.00 0.00 C ATOM 117 CZ TYR A 12 -7.484 3.882 13.414 1.00 0.00 C ATOM 118 OH TYR A 12 -6.564 4.772 13.923 1.00 0.00 O ATOM 119 HH TYR A 12 -5.843 4.273 14.382 1.00 0.00 H ATOM 120 H TYR A 12 -11.999 -0.299 10.518 1.00 0.00 H ATOM 121 N GLU A 13 -9.173 -1.777 11.352 1.00 0.00 N ATOM 122 CA GLU A 13 -8.196 -2.819 11.659 1.00 0.00 C ATOM 123 C GLU A 13 -7.448 -3.198 10.382 1.00 0.00 C ATOM 124 O GLU A 13 -6.221 -3.288 10.360 1.00 0.00 O ATOM 125 CB GLU A 13 -8.907 -4.057 12.235 1.00 0.00 C ATOM 126 CG GLU A 13 -8.072 -4.885 13.215 1.00 0.00 C ATOM 127 CD GLU A 13 -6.693 -5.244 12.695 1.00 0.00 C ATOM 128 OE1 GLU A 13 -6.560 -6.273 12.002 1.00 0.00 O ATOM 129 OE2 GLU A 13 -5.730 -4.508 12.998 1.00 0.00 O ATOM 130 H GLU A 13 -10.180 -1.960 11.535 1.00 0.00 H ATOM 131 N GLU A 14 -8.206 -3.367 9.308 1.00 0.00 N ATOM 132 CA GLU A 14 -7.654 -3.833 8.041 1.00 0.00 C ATOM 133 C GLU A 14 -6.798 -2.754 7.386 1.00 0.00 C ATOM 134 O GLU A 14 -5.703 -3.037 6.909 1.00 0.00 O ATOM 135 CB GLU A 14 -8.781 -4.271 7.106 1.00 0.00 C ATOM 136 CG GLU A 14 -9.532 -5.500 7.596 1.00 0.00 C ATOM 137 CD GLU A 14 -10.838 -5.718 6.864 1.00 0.00 C ATOM 138 OE1 GLU A 14 -11.771 -4.909 7.051 1.00 0.00 O ATOM 139 OE2 GLU A 14 -10.949 -6.709 6.116 1.00 0.00 O ATOM 140 H GLU A 14 -9.224 -3.161 9.370 1.00 0.00 H ATOM 141 N LYS A 15 -7.297 -1.521 7.377 1.00 0.00 N ATOM 142 CA LYS A 15 -6.542 -0.386 6.851 1.00 0.00 C ATOM 143 C LYS A 15 -5.205 -0.243 7.575 1.00 0.00 C ATOM 144 O LYS A 15 -4.163 -0.027 6.953 1.00 0.00 O ATOM 145 CB LYS A 15 -7.352 0.905 7.000 1.00 0.00 C ATOM 146 CG LYS A 15 -8.519 1.017 6.037 1.00 0.00 C ATOM 147 CD LYS A 15 -9.478 2.122 6.455 1.00 0.00 C ATOM 148 CE LYS A 15 -9.940 2.938 5.262 1.00 0.00 C ATOM 149 NZ LYS A 15 -10.866 4.028 5.665 1.00 0.00 N ATOM 150 HZ1 LYS A 15 -11.704 3.617 6.125 1.00 0.00 H ATOM 151 HZ2 LYS A 15 -10.382 4.665 6.329 1.00 0.00 H ATOM 152 HZ3 LYS A 15 -11.159 4.562 4.822 1.00 0.00 H ATOM 153 H LYS A 15 -8.252 -1.360 7.755 1.00 0.00 H ATOM 154 N ARG A 16 -5.246 -0.372 8.892 1.00 0.00 N ATOM 155 CA ARG A 16 -4.046 -0.279 9.711 1.00 0.00 C ATOM 156 C ARG A 16 -3.100 -1.445 9.436 1.00 0.00 C ATOM 157 O ARG A 16 -1.893 -1.251 9.297 1.00 0.00 O ATOM 158 CB ARG A 16 -4.426 -0.240 11.191 1.00 0.00 C ATOM 159 CG ARG A 16 -3.253 -0.003 12.119 1.00 0.00 C ATOM 160 CD ARG A 16 -3.519 -0.602 13.488 1.00 0.00 C ATOM 161 NE ARG A 16 -3.746 -2.046 13.416 1.00 0.00 N ATOM 162 CZ ARG A 16 -2.925 -2.961 13.924 1.00 0.00 C ATOM 163 NH1 ARG A 16 -1.817 -2.595 14.560 1.00 0.00 N ATOM 164 NH2 ARG A 16 -3.224 -4.247 13.807 1.00 0.00 N ATOM 165 HE ARG A 16 -4.606 -2.379 12.936 1.00 0.00 H ATOM 166 HH12 ARG A 16 -1.181 -3.317 14.954 1.00 0.00 H ATOM 167 HH11 ARG A 16 -1.586 -1.586 14.664 1.00 0.00 H ATOM 168 HH22 ARG A 16 -2.586 -4.967 14.202 1.00 0.00 H ATOM 169 HH21 ARG A 16 -4.096 -4.536 13.320 1.00 0.00 H ATOM 170 H ARG A 16 -6.161 -0.545 9.355 1.00 0.00 H ATOM 171 N GLN A 17 -3.646 -2.654 9.347 1.00 0.00 N ATOM 172 CA GLN A 17 -2.839 -3.827 9.058 1.00 0.00 C ATOM 173 C GLN A 17 -2.266 -3.748 7.648 1.00 0.00 C ATOM 174 O GLN A 17 -1.207 -4.298 7.368 1.00 0.00 O ATOM 175 CB GLN A 17 -3.659 -5.104 9.233 1.00 0.00 C ATOM 176 CG GLN A 17 -2.827 -6.368 9.105 1.00 0.00 C ATOM 177 CD GLN A 17 -1.773 -6.490 10.188 1.00 0.00 C ATOM 178 OE1 GLN A 17 -1.964 -6.040 11.318 1.00 0.00 O ATOM 179 NE2 GLN A 17 -0.646 -7.095 9.847 1.00 0.00 N ATOM 180 HE22 GLN A 17 -0.524 -7.461 8.881 1.00 0.00 H ATOM 181 HE21 GLN A 17 0.117 -7.204 10.545 1.00 0.00 H ATOM 182 H GLN A 17 -4.671 -2.762 9.487 1.00 0.00 H ATOM 183 N LEU A 18 -2.968 -3.040 6.779 1.00 0.00 N ATOM 184 CA LEU A 18 -2.527 -2.826 5.405 1.00 0.00 C ATOM 185 C LEU A 18 -1.318 -1.898 5.397 1.00 0.00 C ATOM 186 O LEU A 18 -0.388 -2.051 4.617 1.00 0.00 O ATOM 187 CB LEU A 18 -3.672 -2.217 4.592 1.00 0.00 C ATOM 188 CG LEU A 18 -3.804 -2.675 3.134 1.00 0.00 C ATOM 189 CD1 LEU A 18 -5.097 -2.155 2.540 1.00 0.00 C ATOM 190 CD2 LEU A 18 -2.634 -2.208 2.289 1.00 0.00 C ATOM 191 H LEU A 18 -3.868 -2.620 7.087 1.00 0.00 H ATOM 192 N SER A 19 -1.328 -0.930 6.284 1.00 0.00 N ATOM 193 CA SER A 19 -0.168 -0.076 6.456 1.00 0.00 C ATOM 194 C SER A 19 1.013 -0.916 6.938 1.00 0.00 C ATOM 195 O SER A 19 2.172 -0.675 6.587 1.00 0.00 O ATOM 196 CB SER A 19 -0.483 1.037 7.457 1.00 0.00 C ATOM 197 OG SER A 19 -1.682 1.710 7.108 1.00 0.00 O ATOM 198 HG SER A 19 -2.432 1.064 7.104 1.00 0.00 H ATOM 199 H SER A 19 -2.174 -0.774 6.868 1.00 0.00 H ATOM 200 N LEU A 20 0.690 -1.935 7.714 1.00 0.00 N ATOM 201 CA LEU A 20 1.684 -2.817 8.286 1.00 0.00 C ATOM 202 C LEU A 20 2.166 -3.864 7.284 1.00 0.00 C ATOM 203 O LEU A 20 3.319 -4.295 7.338 1.00 0.00 O ATOM 204 CB LEU A 20 1.110 -3.485 9.524 1.00 0.00 C ATOM 205 CG LEU A 20 0.922 -2.549 10.709 1.00 0.00 C ATOM 206 CD1 LEU A 20 0.377 -3.323 11.886 1.00 0.00 C ATOM 207 CD2 LEU A 20 2.232 -1.859 11.059 1.00 0.00 C ATOM 208 H LEU A 20 -0.314 -2.109 7.921 1.00 0.00 H ATOM 209 N ASP A 21 1.292 -4.268 6.367 1.00 0.00 N ATOM 210 CA ASP A 21 1.636 -5.303 5.399 1.00 0.00 C ATOM 211 C ASP A 21 2.512 -4.750 4.272 1.00 0.00 C ATOM 212 O ASP A 21 3.385 -5.451 3.756 1.00 0.00 O ATOM 213 CB ASP A 21 0.376 -6.019 4.869 1.00 0.00 C ATOM 214 CG ASP A 21 -0.622 -5.155 4.140 1.00 0.00 C ATOM 215 OD1 ASP A 21 -0.217 -4.274 3.373 1.00 0.00 O ATOM 216 OD2 ASP A 21 -1.837 -5.404 4.316 1.00 0.00 O ATOM 217 H ASP A 21 0.346 -3.838 6.340 1.00 0.00 H ATOM 218 N ILE A 22 2.314 -3.484 3.920 1.00 0.00 N ATOM 219 CA ILE A 22 3.180 -2.822 2.947 1.00 0.00 C ATOM 220 C ILE A 22 4.544 -2.553 3.560 1.00 0.00 C ATOM 221 O ILE A 22 5.574 -2.627 2.889 1.00 0.00 O ATOM 222 CB ILE A 22 2.555 -1.503 2.454 1.00 0.00 C ATOM 223 CG1 ILE A 22 1.251 -1.799 1.718 1.00 0.00 C ATOM 224 CG2 ILE A 22 3.510 -0.739 1.553 1.00 0.00 C ATOM 225 CD1 ILE A 22 0.362 -0.598 1.591 1.00 0.00 C ATOM 226 H ILE A 22 1.527 -2.954 4.346 1.00 0.00 H ATOM 227 N ASN A 23 4.536 -2.270 4.856 1.00 0.00 N ATOM 228 CA ASN A 23 5.759 -2.081 5.620 1.00 0.00 C ATOM 229 C ASN A 23 6.620 -3.351 5.583 1.00 0.00 C ATOM 230 O ASN A 23 7.834 -3.302 5.788 1.00 0.00 O ATOM 231 CB ASN A 23 5.391 -1.723 7.063 1.00 0.00 C ATOM 232 CG ASN A 23 6.576 -1.736 8.013 1.00 0.00 C ATOM 233 OD1 ASN A 23 6.938 -2.776 8.565 1.00 0.00 O ATOM 234 ND2 ASN A 23 7.163 -0.575 8.236 1.00 0.00 N ATOM 235 HD22 ASN A 23 6.826 0.280 7.749 1.00 0.00 H ATOM 236 HD21 ASN A 23 7.962 -0.515 8.899 1.00 0.00 H ATOM 237 H ASN A 23 3.622 -2.180 5.344 1.00 0.00 H ATOM 238 N LYS A 24 5.980 -4.485 5.308 1.00 0.00 N ATOM 239 CA LYS A 24 6.662 -5.776 5.289 1.00 0.00 C ATOM 240 C LYS A 24 7.352 -6.041 3.958 1.00 0.00 C ATOM 241 O LYS A 24 8.321 -6.800 3.896 1.00 0.00 O ATOM 242 CB LYS A 24 5.667 -6.893 5.588 1.00 0.00 C ATOM 243 CG LYS A 24 5.232 -6.919 7.036 1.00 0.00 C ATOM 244 CD LYS A 24 4.181 -7.979 7.287 1.00 0.00 C ATOM 245 CE LYS A 24 3.725 -7.962 8.736 1.00 0.00 C ATOM 246 NZ LYS A 24 4.862 -8.170 9.674 1.00 0.00 N ATOM 247 HZ1 LYS A 24 5.305 -9.091 9.481 1.00 0.00 H ATOM 248 HZ2 LYS A 24 5.562 -7.412 9.542 1.00 0.00 H ATOM 249 HZ3 LYS A 24 4.510 -8.152 10.653 1.00 0.00 H ATOM 250 H LYS A 24 4.962 -4.451 5.100 1.00 0.00 H ATOM 251 N LEU A 25 6.850 -5.432 2.898 1.00 0.00 N ATOM 252 CA LEU A 25 7.425 -5.616 1.572 1.00 0.00 C ATOM 253 C LEU A 25 8.837 -5.045 1.495 1.00 0.00 C ATOM 254 O LEU A 25 9.072 -3.900 1.885 1.00 0.00 O ATOM 255 CB LEU A 25 6.550 -4.940 0.522 1.00 0.00 C ATOM 256 CG LEU A 25 5.111 -5.421 0.460 1.00 0.00 C ATOM 257 CD1 LEU A 25 4.459 -4.907 -0.800 1.00 0.00 C ATOM 258 CD2 LEU A 25 5.052 -6.927 0.510 1.00 0.00 C ATOM 259 H LEU A 25 6.026 -4.808 3.013 1.00 0.00 H ATOM 260 N PRO A 26 9.804 -5.850 1.016 1.00 0.00 N ATOM 261 CA PRO A 26 11.162 -5.369 0.738 1.00 0.00 C ATOM 262 C PRO A 26 11.140 -4.225 -0.270 1.00 0.00 C ATOM 263 O PRO A 26 10.250 -4.183 -1.117 1.00 0.00 O ATOM 264 CB PRO A 26 11.867 -6.595 0.145 1.00 0.00 C ATOM 265 CG PRO A 26 11.079 -7.764 0.625 1.00 0.00 C ATOM 266 CD PRO A 26 9.657 -7.292 0.735 1.00 0.00 C ATOM 267 N GLY A 27 12.121 -3.320 -0.179 1.00 0.00 N ATOM 268 CA GLY A 27 12.149 -2.111 -1.005 1.00 0.00 C ATOM 269 C GLY A 27 11.732 -2.332 -2.451 1.00 0.00 C ATOM 270 O GLY A 27 10.941 -1.559 -2.996 1.00 0.00 O ATOM 271 H GLY A 27 12.890 -3.481 0.502 1.00 0.00 H ATOM 272 N GLU A 28 12.262 -3.382 -3.065 1.00 0.00 N ATOM 273 CA GLU A 28 11.910 -3.754 -4.435 1.00 0.00 C ATOM 274 C GLU A 28 10.391 -3.888 -4.602 1.00 0.00 C ATOM 275 O GLU A 28 9.772 -3.178 -5.398 1.00 0.00 O ATOM 276 CB GLU A 28 12.614 -5.081 -4.789 1.00 0.00 C ATOM 277 CG GLU A 28 12.201 -5.710 -6.108 1.00 0.00 C ATOM 278 CD GLU A 28 12.621 -7.162 -6.208 1.00 0.00 C ATOM 279 OE1 GLU A 28 13.789 -7.423 -6.571 1.00 0.00 O ATOM 280 OE2 GLU A 28 11.787 -8.050 -5.943 1.00 0.00 O ATOM 281 H GLU A 28 12.955 -3.963 -2.552 1.00 0.00 H ATOM 282 N LYS A 29 9.801 -4.782 -3.824 1.00 0.00 N ATOM 283 CA LYS A 29 8.367 -5.038 -3.874 1.00 0.00 C ATOM 284 C LYS A 29 7.579 -3.826 -3.387 1.00 0.00 C ATOM 285 O LYS A 29 6.491 -3.525 -3.877 1.00 0.00 O ATOM 286 CB LYS A 29 8.052 -6.249 -3.001 1.00 0.00 C ATOM 287 CG LYS A 29 8.559 -7.569 -3.566 1.00 0.00 C ATOM 288 CD LYS A 29 7.809 -7.953 -4.834 1.00 0.00 C ATOM 289 CE LYS A 29 8.092 -9.387 -5.268 1.00 0.00 C ATOM 290 NZ LYS A 29 7.460 -10.379 -4.361 1.00 0.00 N ATOM 291 HZ1 LYS A 29 7.831 -10.252 -3.398 1.00 0.00 H ATOM 292 HZ2 LYS A 29 6.430 -10.238 -4.359 1.00 0.00 H ATOM 293 HZ3 LYS A 29 7.678 -11.340 -4.694 1.00 0.00 H ATOM 294 H LYS A 29 10.383 -5.322 -3.152 1.00 0.00 H ATOM 295 N LEU A 30 8.155 -3.148 -2.418 1.00 0.00 N ATOM 296 CA LEU A 30 7.562 -1.967 -1.805 1.00 0.00 C ATOM 297 C LEU A 30 7.346 -0.853 -2.824 1.00 0.00 C ATOM 298 O LEU A 30 6.304 -0.199 -2.807 1.00 0.00 O ATOM 299 CB LEU A 30 8.480 -1.504 -0.672 1.00 0.00 C ATOM 300 CG LEU A 30 8.049 -0.248 0.068 1.00 0.00 C ATOM 301 CD1 LEU A 30 6.556 -0.266 0.354 1.00 0.00 C ATOM 302 CD2 LEU A 30 8.846 -0.135 1.359 1.00 0.00 C ATOM 303 H LEU A 30 9.081 -3.472 -2.072 1.00 0.00 H ATOM 304 N GLY A 31 8.310 -0.663 -3.720 1.00 0.00 N ATOM 305 CA GLY A 31 8.225 0.407 -4.707 1.00 0.00 C ATOM 306 C GLY A 31 6.952 0.358 -5.537 1.00 0.00 C ATOM 307 O GLY A 31 6.497 1.387 -6.039 1.00 0.00 O ATOM 308 H GLY A 31 9.140 -1.289 -3.717 1.00 0.00 H ATOM 309 N ARG A 32 6.382 -0.831 -5.696 1.00 0.00 N ATOM 310 CA ARG A 32 5.124 -0.979 -6.420 1.00 0.00 C ATOM 311 C ARG A 32 3.989 -0.279 -5.686 1.00 0.00 C ATOM 312 O ARG A 32 3.236 0.476 -6.288 1.00 0.00 O ATOM 313 CB ARG A 32 4.777 -2.459 -6.614 1.00 0.00 C ATOM 314 CG ARG A 32 3.388 -2.702 -7.211 1.00 0.00 C ATOM 315 CD ARG A 32 3.263 -2.128 -8.617 1.00 0.00 C ATOM 316 NE ARG A 32 4.179 -2.769 -9.555 1.00 0.00 N ATOM 317 CZ ARG A 32 3.875 -3.053 -10.819 1.00 0.00 C ATOM 318 NH1 ARG A 32 2.663 -2.790 -11.295 1.00 0.00 N ATOM 319 NH2 ARG A 32 4.788 -3.606 -11.604 1.00 0.00 N ATOM 320 HE ARG A 32 5.129 -3.020 -9.214 1.00 0.00 H ATOM 321 HH12 ARG A 32 2.433 -3.015 -12.284 1.00 0.00 H ATOM 322 HH11 ARG A 32 1.944 -2.359 -10.679 1.00 0.00 H ATOM 323 HH22 ARG A 32 4.557 -3.830 -12.593 1.00 0.00 H ATOM 324 HH21 ARG A 32 5.736 -3.816 -11.231 1.00 0.00 H ATOM 325 H ARG A 32 6.842 -1.674 -5.296 1.00 0.00 H ATOM 326 N VAL A 33 3.885 -0.516 -4.384 1.00 0.00 N ATOM 327 CA VAL A 33 2.764 0.002 -3.599 1.00 0.00 C ATOM 328 C VAL A 33 2.806 1.514 -3.523 1.00 0.00 C ATOM 329 O VAL A 33 1.797 2.170 -3.764 1.00 0.00 O ATOM 330 CB VAL A 33 2.723 -0.571 -2.173 1.00 0.00 C ATOM 331 CG1 VAL A 33 1.284 -0.798 -1.768 1.00 0.00 C ATOM 332 CG2 VAL A 33 3.515 -1.860 -2.066 1.00 0.00 C ATOM 333 H VAL A 33 4.617 -1.083 -3.911 1.00 0.00 H ATOM 334 N VAL A 34 3.977 2.063 -3.209 1.00 0.00 N ATOM 335 CA VAL A 34 4.162 3.518 -3.203 1.00 0.00 C ATOM 336 C VAL A 34 3.654 4.101 -4.517 1.00 0.00 C ATOM 337 O VAL A 34 2.996 5.142 -4.543 1.00 0.00 O ATOM 338 CB VAL A 34 5.653 3.922 -2.965 1.00 0.00 C ATOM 339 CG1 VAL A 34 6.538 2.705 -2.944 1.00 0.00 C ATOM 340 CG2 VAL A 34 6.169 4.911 -4.006 1.00 0.00 C ATOM 341 H VAL A 34 4.778 1.447 -2.963 1.00 0.00 H ATOM 342 N HIS A 35 3.937 3.386 -5.595 1.00 0.00 N ATOM 343 CA HIS A 35 3.483 3.781 -6.920 1.00 0.00 C ATOM 344 C HIS A 35 1.969 3.606 -7.066 1.00 0.00 C ATOM 345 O HIS A 35 1.299 4.469 -7.630 1.00 0.00 O ATOM 346 CB HIS A 35 4.211 2.980 -7.999 1.00 0.00 C ATOM 347 CG HIS A 35 3.874 3.418 -9.394 1.00 0.00 C ATOM 348 ND1 HIS A 35 4.416 4.540 -9.980 1.00 0.00 N ATOM 349 CD2 HIS A 35 3.036 2.887 -10.317 1.00 0.00 C ATOM 350 CE1 HIS A 35 3.928 4.682 -11.196 1.00 0.00 C ATOM 351 NE2 HIS A 35 3.088 3.692 -11.425 1.00 0.00 N ATOM 352 H HIS A 35 4.500 2.517 -5.492 1.00 0.00 H ATOM 353 N ILE A 36 1.438 2.486 -6.569 1.00 0.00 N ATOM 354 CA ILE A 36 0.005 2.205 -6.669 1.00 0.00 C ATOM 355 C ILE A 36 -0.817 3.332 -6.058 1.00 0.00 C ATOM 356 O ILE A 36 -1.684 3.897 -6.722 1.00 0.00 O ATOM 357 CB ILE A 36 -0.413 0.870 -6.001 1.00 0.00 C ATOM 358 CG1 ILE A 36 0.349 -0.310 -6.610 1.00 0.00 C ATOM 359 CG2 ILE A 36 -1.916 0.661 -6.162 1.00 0.00 C ATOM 360 CD1 ILE A 36 -0.142 -1.669 -6.152 1.00 0.00 C ATOM 361 H ILE A 36 2.058 1.796 -6.099 1.00 0.00 H ATOM 362 N ILE A 37 -0.532 3.671 -4.803 1.00 0.00 N ATOM 363 CA ILE A 37 -1.293 4.710 -4.119 1.00 0.00 C ATOM 364 C ILE A 37 -1.186 6.037 -4.867 1.00 0.00 C ATOM 365 O ILE A 37 -2.195 6.673 -5.156 1.00 0.00 O ATOM 366 CB ILE A 37 -0.850 4.920 -2.655 1.00 0.00 C ATOM 367 CG1 ILE A 37 -0.996 3.634 -1.844 1.00 0.00 C ATOM 368 CG2 ILE A 37 -1.694 6.011 -2.029 1.00 0.00 C ATOM 369 CD1 ILE A 37 0.317 3.038 -1.408 1.00 0.00 C ATOM 370 H ILE A 37 0.243 3.189 -4.304 1.00 0.00 H ATOM 371 N GLN A 38 0.038 6.433 -5.191 1.00 0.00 N ATOM 372 CA GLN A 38 0.286 7.676 -5.927 1.00 0.00 C ATOM 373 C GLN A 38 -0.449 7.707 -7.271 1.00 0.00 C ATOM 374 O GLN A 38 -0.841 8.773 -7.749 1.00 0.00 O ATOM 375 CB GLN A 38 1.789 7.872 -6.159 1.00 0.00 C ATOM 376 CG GLN A 38 2.570 8.240 -4.899 1.00 0.00 C ATOM 377 CD GLN A 38 3.591 9.337 -5.148 1.00 0.00 C ATOM 378 OE1 GLN A 38 3.423 10.170 -6.036 1.00 0.00 O ATOM 379 NE2 GLN A 38 4.646 9.358 -4.349 1.00 0.00 N ATOM 380 HE22 GLN A 38 4.752 8.635 -3.609 1.00 0.00 H ATOM 381 HE21 GLN A 38 5.369 10.097 -4.461 1.00 0.00 H ATOM 382 H GLN A 38 0.848 5.842 -4.914 1.00 0.00 H ATOM 383 N SER A 39 -0.621 6.543 -7.880 1.00 0.00 N ATOM 384 CA SER A 39 -1.311 6.442 -9.161 1.00 0.00 C ATOM 385 C SER A 39 -2.829 6.529 -8.990 1.00 0.00 C ATOM 386 O SER A 39 -3.526 7.097 -9.835 1.00 0.00 O ATOM 387 CB SER A 39 -0.929 5.130 -9.860 1.00 0.00 C ATOM 388 OG SER A 39 -1.666 4.936 -11.057 1.00 0.00 O ATOM 389 HG SER A 39 -2.633 4.906 -10.847 1.00 0.00 H ATOM 390 H SER A 39 -0.254 5.679 -7.433 1.00 0.00 H ATOM 391 N ARG A 40 -3.345 5.973 -7.900 1.00 0.00 N ATOM 392 CA ARG A 40 -4.788 5.921 -7.692 1.00 0.00 C ATOM 393 C ARG A 40 -5.289 7.153 -6.954 1.00 0.00 C ATOM 394 O ARG A 40 -6.433 7.572 -7.134 1.00 0.00 O ATOM 395 CB ARG A 40 -5.176 4.683 -6.901 1.00 0.00 C ATOM 396 CG ARG A 40 -4.595 3.389 -7.451 1.00 0.00 C ATOM 397 CD ARG A 40 -5.420 2.194 -7.039 1.00 0.00 C ATOM 398 NE ARG A 40 -6.766 2.217 -7.613 1.00 0.00 N ATOM 399 CZ ARG A 40 -7.434 1.129 -7.996 1.00 0.00 C ATOM 400 NH1 ARG A 40 -6.893 -0.075 -7.850 1.00 0.00 N ATOM 401 NH2 ARG A 40 -8.644 1.247 -8.526 1.00 0.00 N ATOM 402 HE ARG A 40 -7.230 3.140 -7.729 1.00 0.00 H ATOM 403 HH12 ARG A 40 -7.418 -0.921 -8.150 1.00 0.00 H ATOM 404 HH11 ARG A 40 -5.944 -0.172 -7.435 1.00 0.00 H ATOM 405 HH22 ARG A 40 -9.166 0.398 -8.825 1.00 0.00 H ATOM 406 HH21 ARG A 40 -9.071 2.188 -8.643 1.00 0.00 H ATOM 407 H ARG A 40 -2.710 5.568 -7.183 1.00 0.00 H ATOM 408 N GLU A 41 -4.440 7.711 -6.106 1.00 0.00 N ATOM 409 CA GLU A 41 -4.794 8.889 -5.321 1.00 0.00 C ATOM 410 C GLU A 41 -4.004 10.130 -5.757 1.00 0.00 C ATOM 411 O GLU A 41 -3.032 10.504 -5.099 1.00 0.00 O ATOM 412 CB GLU A 41 -4.531 8.629 -3.839 1.00 0.00 C ATOM 413 CG GLU A 41 -5.238 7.407 -3.277 1.00 0.00 C ATOM 414 CD GLU A 41 -6.732 7.432 -3.505 1.00 0.00 C ATOM 415 OE1 GLU A 41 -7.327 8.532 -3.501 1.00 0.00 O ATOM 416 OE2 GLU A 41 -7.319 6.352 -3.697 1.00 0.00 O ATOM 417 H GLU A 41 -3.492 7.298 -5.996 1.00 0.00 H ATOM 418 N PRO A 42 -4.394 10.775 -6.882 1.00 0.00 N ATOM 419 CA PRO A 42 -3.762 12.019 -7.365 1.00 0.00 C ATOM 420 C PRO A 42 -3.411 13.045 -6.273 1.00 0.00 C ATOM 421 O PRO A 42 -2.403 13.744 -6.380 1.00 0.00 O ATOM 422 CB PRO A 42 -4.814 12.618 -8.296 1.00 0.00 C ATOM 423 CG PRO A 42 -5.701 11.489 -8.716 1.00 0.00 C ATOM 424 CD PRO A 42 -5.410 10.291 -7.844 1.00 0.00 C ATOM 425 N SER A 43 -4.230 13.134 -5.233 1.00 0.00 N ATOM 426 CA SER A 43 -4.064 14.146 -4.196 1.00 0.00 C ATOM 427 C SER A 43 -2.741 14.002 -3.443 1.00 0.00 C ATOM 428 O SER A 43 -2.271 14.955 -2.822 1.00 0.00 O ATOM 429 CB SER A 43 -5.235 14.064 -3.221 1.00 0.00 C ATOM 430 OG SER A 43 -6.472 14.148 -3.911 1.00 0.00 O ATOM 431 HG SER A 43 -7.216 14.093 -3.260 1.00 0.00 H ATOM 432 H SER A 43 -5.017 12.459 -5.155 1.00 0.00 H ATOM 433 N LEU A 44 -2.135 12.823 -3.502 1.00 0.00 N ATOM 434 CA LEU A 44 -0.877 12.598 -2.806 1.00 0.00 C ATOM 435 C LEU A 44 0.253 12.280 -3.777 1.00 0.00 C ATOM 436 O LEU A 44 1.324 11.841 -3.363 1.00 0.00 O ATOM 437 CB LEU A 44 -1.020 11.492 -1.750 1.00 0.00 C ATOM 438 CG LEU A 44 -1.544 10.143 -2.242 1.00 0.00 C ATOM 439 CD1 LEU A 44 -0.403 9.265 -2.725 1.00 0.00 C ATOM 440 CD2 LEU A 44 -2.325 9.451 -1.135 1.00 0.00 C ATOM 441 H LEU A 44 -2.564 12.051 -4.052 1.00 0.00 H ATOM 442 N LYS A 45 0.033 12.525 -5.065 1.00 0.00 N ATOM 443 CA LYS A 45 1.090 12.310 -6.055 1.00 0.00 C ATOM 444 C LYS A 45 2.107 13.448 -5.975 1.00 0.00 C ATOM 445 O LYS A 45 3.131 13.447 -6.662 1.00 0.00 O ATOM 446 CB LYS A 45 0.520 12.184 -7.478 1.00 0.00 C ATOM 447 CG LYS A 45 0.114 13.495 -8.117 1.00 0.00 C ATOM 448 CD LYS A 45 -0.551 13.261 -9.460 1.00 0.00 C ATOM 449 CE LYS A 45 -0.489 14.507 -10.316 1.00 0.00 C ATOM 450 NZ LYS A 45 -1.108 14.303 -11.652 1.00 0.00 N ATOM 451 HZ1 LYS A 45 -0.606 13.542 -12.152 1.00 0.00 H ATOM 452 HZ2 LYS A 45 -2.108 14.042 -11.533 1.00 0.00 H ATOM 453 HZ3 LYS A 45 -1.041 15.183 -12.202 1.00 0.00 H ATOM 454 H LYS A 45 -0.898 12.872 -5.372 1.00 0.00 H ATOM 455 N ASN A 46 1.806 14.416 -5.118 1.00 0.00 N ATOM 456 CA ASN A 46 2.712 15.518 -4.834 1.00 0.00 C ATOM 457 C ASN A 46 3.743 15.108 -3.787 1.00 0.00 C ATOM 458 O ASN A 46 4.705 15.833 -3.529 1.00 0.00 O ATOM 459 CB ASN A 46 1.925 16.749 -4.356 1.00 0.00 C ATOM 460 CG ASN A 46 0.962 16.440 -3.217 1.00 0.00 C ATOM 461 OD1 ASN A 46 1.195 15.548 -2.403 1.00 0.00 O ATOM 462 ND2 ASN A 46 -0.137 17.174 -3.159 1.00 0.00 N ATOM 463 HD22 ASN A 46 -0.302 17.920 -3.864 1.00 0.00 H ATOM 464 HD21 ASN A 46 -0.836 17.005 -2.408 1.00 0.00 H ATOM 465 H ASN A 46 0.888 14.385 -4.631 1.00 0.00 H ATOM 466 N SER A 47 3.537 13.940 -3.188 1.00 0.00 N ATOM 467 CA SER A 47 4.445 13.433 -2.174 1.00 0.00 C ATOM 468 C SER A 47 5.752 12.984 -2.817 1.00 0.00 C ATOM 469 O SER A 47 5.741 12.359 -3.881 1.00 0.00 O ATOM 470 CB SER A 47 3.810 12.254 -1.430 1.00 0.00 C ATOM 471 OG SER A 47 2.477 12.546 -1.050 1.00 0.00 O ATOM 472 HG SER A 47 1.939 12.737 -1.859 1.00 0.00 H ATOM 473 H SER A 47 2.705 13.375 -3.452 1.00 0.00 H ATOM 474 N ASN A 48 6.872 13.314 -2.181 1.00 0.00 N ATOM 475 CA ASN A 48 8.171 12.859 -2.657 1.00 0.00 C ATOM 476 C ASN A 48 8.188 11.341 -2.634 1.00 0.00 C ATOM 477 O ASN A 48 7.821 10.733 -1.632 1.00 0.00 O ATOM 478 CB ASN A 48 9.303 13.393 -1.772 1.00 0.00 C ATOM 479 CG ASN A 48 9.309 14.900 -1.655 1.00 0.00 C ATOM 480 OD1 ASN A 48 8.874 15.613 -2.560 1.00 0.00 O ATOM 481 ND2 ASN A 48 9.812 15.395 -0.538 1.00 0.00 N ATOM 482 HD22 ASN A 48 10.168 14.755 0.200 1.00 0.00 H ATOM 483 HD21 ASN A 48 9.852 16.425 -0.397 1.00 0.00 H ATOM 484 H ASN A 48 6.820 13.908 -1.329 1.00 0.00 H ATOM 485 N PRO A 49 8.606 10.704 -3.739 1.00 0.00 N ATOM 486 CA PRO A 49 8.547 9.247 -3.878 1.00 0.00 C ATOM 487 C PRO A 49 9.368 8.518 -2.824 1.00 0.00 C ATOM 488 O PRO A 49 9.128 7.347 -2.556 1.00 0.00 O ATOM 489 CB PRO A 49 9.112 8.981 -5.274 1.00 0.00 C ATOM 490 CG PRO A 49 9.882 10.209 -5.619 1.00 0.00 C ATOM 491 CD PRO A 49 9.174 11.345 -4.940 1.00 0.00 C ATOM 492 N ASP A 50 10.319 9.215 -2.218 1.00 0.00 N ATOM 493 CA ASP A 50 11.161 8.617 -1.191 1.00 0.00 C ATOM 494 C ASP A 50 10.437 8.615 0.156 1.00 0.00 C ATOM 495 O ASP A 50 10.579 7.682 0.946 1.00 0.00 O ATOM 496 CB ASP A 50 12.495 9.368 -1.072 1.00 0.00 C ATOM 497 CG ASP A 50 13.086 9.740 -2.416 1.00 0.00 C ATOM 498 OD1 ASP A 50 13.501 8.836 -3.168 1.00 0.00 O ATOM 499 OD2 ASP A 50 13.139 10.952 -2.723 1.00 0.00 O ATOM 500 H ASP A 50 10.467 10.210 -2.482 1.00 0.00 H ATOM 501 N GLU A 51 9.614 9.639 0.372 1.00 0.00 N ATOM 502 CA GLU A 51 8.908 9.847 1.634 1.00 0.00 C ATOM 503 C GLU A 51 7.441 10.116 1.341 1.00 0.00 C ATOM 504 O GLU A 51 6.946 11.221 1.568 1.00 0.00 O ATOM 505 CB GLU A 51 9.504 11.052 2.378 1.00 0.00 C ATOM 506 CG GLU A 51 10.732 10.717 3.196 1.00 0.00 C ATOM 507 CD GLU A 51 10.400 10.023 4.505 1.00 0.00 C ATOM 508 OE1 GLU A 51 9.837 8.911 4.484 1.00 0.00 O ATOM 509 OE2 GLU A 51 10.696 10.603 5.572 1.00 0.00 O ATOM 510 H GLU A 51 9.466 10.325 -0.396 1.00 0.00 H ATOM 511 N ILE A 52 6.751 9.118 0.813 1.00 0.00 N ATOM 512 CA ILE A 52 5.407 9.332 0.318 1.00 0.00 C ATOM 513 C ILE A 52 4.413 9.446 1.464 1.00 0.00 C ATOM 514 O ILE A 52 4.522 8.745 2.471 1.00 0.00 O ATOM 515 CB ILE A 52 4.968 8.228 -0.665 1.00 0.00 C ATOM 516 CG1 ILE A 52 4.515 6.986 0.063 1.00 0.00 C ATOM 517 CG2 ILE A 52 6.110 7.859 -1.589 1.00 0.00 C ATOM 518 CD1 ILE A 52 3.689 6.082 -0.812 1.00 0.00 C ATOM 519 H ILE A 52 7.178 8.171 0.753 1.00 0.00 H ATOM 520 N GLU A 53 3.461 10.349 1.306 1.00 0.00 N ATOM 521 CA GLU A 53 2.476 10.610 2.331 1.00 0.00 C ATOM 522 C GLU A 53 1.180 9.875 1.990 1.00 0.00 C ATOM 523 O GLU A 53 0.460 10.273 1.072 1.00 0.00 O ATOM 524 CB GLU A 53 2.210 12.119 2.397 1.00 0.00 C ATOM 525 CG GLU A 53 1.965 12.670 3.794 1.00 0.00 C ATOM 526 CD GLU A 53 1.056 11.805 4.634 1.00 0.00 C ATOM 527 OE1 GLU A 53 -0.176 12.003 4.586 1.00 0.00 O ATOM 528 OE2 GLU A 53 1.582 10.940 5.361 1.00 0.00 O ATOM 529 H GLU A 53 3.419 10.888 0.418 1.00 0.00 H ATOM 530 N ILE A 54 0.890 8.808 2.715 1.00 0.00 N ATOM 531 CA ILE A 54 -0.334 8.045 2.488 1.00 0.00 C ATOM 532 C ILE A 54 -1.348 8.347 3.573 1.00 0.00 C ATOM 533 O ILE A 54 -1.011 8.331 4.756 1.00 0.00 O ATOM 534 CB ILE A 54 -0.083 6.527 2.478 1.00 0.00 C ATOM 535 CG1 ILE A 54 0.882 6.136 1.368 1.00 0.00 C ATOM 536 CG2 ILE A 54 -1.395 5.783 2.299 1.00 0.00 C ATOM 537 CD1 ILE A 54 1.303 4.688 1.439 1.00 0.00 C ATOM 538 H ILE A 54 1.547 8.506 3.462 1.00 0.00 H ATOM 539 N ASP A 55 -2.588 8.599 3.182 1.00 0.00 N ATOM 540 CA ASP A 55 -3.628 8.855 4.161 1.00 0.00 C ATOM 541 C ASP A 55 -4.718 7.815 4.018 1.00 0.00 C ATOM 542 O ASP A 55 -5.628 7.956 3.202 1.00 0.00 O ATOM 543 CB ASP A 55 -4.192 10.269 4.015 1.00 0.00 C ATOM 544 CG ASP A 55 -4.912 10.720 5.268 1.00 0.00 C ATOM 545 OD1 ASP A 55 -6.052 10.266 5.506 1.00 0.00 O ATOM 546 OD2 ASP A 55 -4.333 11.520 6.036 1.00 0.00 O ATOM 547 H ASP A 55 -2.818 8.613 2.168 1.00 0.00 H ATOM 548 N PHE A 56 -4.618 6.769 4.827 1.00 0.00 N ATOM 549 CA PHE A 56 -5.442 5.578 4.665 1.00 0.00 C ATOM 550 C PHE A 56 -6.935 5.855 4.815 1.00 0.00 C ATOM 551 O PHE A 56 -7.762 5.032 4.429 1.00 0.00 O ATOM 552 CB PHE A 56 -4.989 4.490 5.633 1.00 0.00 C ATOM 553 CG PHE A 56 -4.163 3.440 4.950 1.00 0.00 C ATOM 554 CD1 PHE A 56 -2.808 3.621 4.736 1.00 0.00 C ATOM 555 CD2 PHE A 56 -4.757 2.284 4.494 1.00 0.00 C ATOM 556 CE1 PHE A 56 -2.065 2.656 4.076 1.00 0.00 C ATOM 557 CE2 PHE A 56 -4.026 1.320 3.840 1.00 0.00 C ATOM 558 CZ PHE A 56 -2.680 1.502 3.627 1.00 0.00 C ATOM 559 H PHE A 56 -3.928 6.800 5.604 1.00 0.00 H ATOM 560 N GLU A 57 -7.281 7.021 5.334 1.00 0.00 N ATOM 561 CA GLU A 57 -8.674 7.384 5.521 1.00 0.00 C ATOM 562 C GLU A 57 -9.227 8.124 4.307 1.00 0.00 C ATOM 563 O GLU A 57 -10.401 8.492 4.272 1.00 0.00 O ATOM 564 CB GLU A 57 -8.815 8.234 6.775 1.00 0.00 C ATOM 565 CG GLU A 57 -8.525 7.463 8.050 1.00 0.00 C ATOM 566 CD GLU A 57 -9.573 6.407 8.343 1.00 0.00 C ATOM 567 OE1 GLU A 57 -9.626 5.391 7.621 1.00 0.00 O ATOM 568 OE2 GLU A 57 -10.354 6.591 9.299 1.00 0.00 O ATOM 569 H GLU A 57 -6.538 7.693 5.614 1.00 0.00 H ATOM 570 N THR A 58 -8.386 8.333 3.305 1.00 0.00 N ATOM 571 CA THR A 58 -8.810 9.040 2.105 1.00 0.00 C ATOM 572 C THR A 58 -8.644 8.187 0.850 1.00 0.00 C ATOM 573 O THR A 58 -9.223 8.495 -0.193 1.00 0.00 O ATOM 574 CB THR A 58 -8.038 10.359 1.935 1.00 0.00 C ATOM 575 OG1 THR A 58 -6.628 10.108 1.903 1.00 0.00 O ATOM 576 CG2 THR A 58 -8.361 11.310 3.073 1.00 0.00 C ATOM 577 HG1 THR A 58 -6.351 9.677 2.750 1.00 0.00 H ATOM 578 H THR A 58 -7.408 7.987 3.377 1.00 0.00 H ATOM 579 N LEU A 59 -7.860 7.115 0.951 1.00 0.00 N ATOM 580 CA LEU A 59 -7.643 6.228 -0.191 1.00 0.00 C ATOM 581 C LEU A 59 -8.967 5.598 -0.605 1.00 0.00 C ATOM 582 O LEU A 59 -9.786 5.239 0.249 1.00 0.00 O ATOM 583 CB LEU A 59 -6.651 5.102 0.132 1.00 0.00 C ATOM 584 CG LEU A 59 -5.496 5.463 1.067 1.00 0.00 C ATOM 585 CD1 LEU A 59 -4.554 4.276 1.228 1.00 0.00 C ATOM 586 CD2 LEU A 59 -4.748 6.696 0.575 1.00 0.00 C ATOM 587 H LEU A 59 -7.394 6.905 1.857 1.00 0.00 H ATOM 588 N LYS A 60 -9.176 5.478 -1.902 1.00 0.00 N ATOM 589 CA LYS A 60 -10.367 4.837 -2.436 1.00 0.00 C ATOM 590 C LYS A 60 -10.410 3.370 -2.012 1.00 0.00 C ATOM 591 O LYS A 60 -9.363 2.745 -1.814 1.00 0.00 O ATOM 592 CB LYS A 60 -10.364 4.956 -3.963 1.00 0.00 C ATOM 593 CG LYS A 60 -10.274 6.393 -4.461 1.00 0.00 C ATOM 594 CD LYS A 60 -10.241 6.464 -5.976 1.00 0.00 C ATOM 595 CE LYS A 60 -10.031 7.893 -6.452 1.00 0.00 C ATOM 596 NZ LYS A 60 -8.725 8.447 -5.995 1.00 0.00 N ATOM 597 HZ1 LYS A 60 -8.692 8.442 -4.956 1.00 0.00 H ATOM 598 HZ2 LYS A 60 -7.951 7.862 -6.370 1.00 0.00 H ATOM 599 HZ3 LYS A 60 -8.623 9.422 -6.342 1.00 0.00 H ATOM 600 H LYS A 60 -8.467 5.854 -2.563 1.00 0.00 H ATOM 601 N PRO A 61 -11.620 2.806 -1.847 1.00 0.00 N ATOM 602 CA PRO A 61 -11.790 1.409 -1.432 1.00 0.00 C ATOM 603 C PRO A 61 -11.064 0.447 -2.364 1.00 0.00 C ATOM 604 O PRO A 61 -10.540 -0.581 -1.933 1.00 0.00 O ATOM 605 CB PRO A 61 -13.303 1.178 -1.512 1.00 0.00 C ATOM 606 CG PRO A 61 -13.927 2.536 -1.484 1.00 0.00 C ATOM 607 CD PRO A 61 -12.912 3.494 -2.047 1.00 0.00 C ATOM 608 N SER A 62 -11.023 0.803 -3.636 1.00 0.00 N ATOM 609 CA SER A 62 -10.364 -0.012 -4.637 1.00 0.00 C ATOM 610 C SER A 62 -8.847 0.079 -4.489 1.00 0.00 C ATOM 611 O SER A 62 -8.133 -0.899 -4.713 1.00 0.00 O ATOM 612 CB SER A 62 -10.803 0.439 -6.028 1.00 0.00 C ATOM 613 OG SER A 62 -10.763 1.854 -6.130 1.00 0.00 O ATOM 614 HG SER A 62 -11.050 2.127 -7.037 1.00 0.00 H ATOM 615 H SER A 62 -11.476 1.693 -3.927 1.00 0.00 H ATOM 616 N THR A 63 -8.362 1.257 -4.097 1.00 0.00 N ATOM 617 CA THR A 63 -6.945 1.449 -3.828 1.00 0.00 C ATOM 618 C THR A 63 -6.512 0.511 -2.715 1.00 0.00 C ATOM 619 O THR A 63 -5.541 -0.225 -2.860 1.00 0.00 O ATOM 620 CB THR A 63 -6.630 2.917 -3.437 1.00 0.00 C ATOM 621 OG1 THR A 63 -7.324 3.802 -4.326 1.00 0.00 O ATOM 622 CG2 THR A 63 -5.138 3.201 -3.517 1.00 0.00 C ATOM 623 HG1 THR A 63 -7.125 4.740 -4.079 1.00 0.00 H ATOM 624 H THR A 63 -9.013 2.060 -3.980 1.00 0.00 H ATOM 625 N LEU A 64 -7.279 0.504 -1.630 1.00 0.00 N ATOM 626 CA LEU A 64 -7.007 -0.371 -0.494 1.00 0.00 C ATOM 627 C LEU A 64 -6.970 -1.835 -0.916 1.00 0.00 C ATOM 628 O LEU A 64 -6.112 -2.595 -0.475 1.00 0.00 O ATOM 629 CB LEU A 64 -8.069 -0.174 0.595 1.00 0.00 C ATOM 630 CG LEU A 64 -8.011 1.165 1.331 1.00 0.00 C ATOM 631 CD1 LEU A 64 -9.195 1.324 2.273 1.00 0.00 C ATOM 632 CD2 LEU A 64 -6.718 1.282 2.107 1.00 0.00 C ATOM 633 H LEU A 64 -8.099 1.142 -1.589 1.00 0.00 H ATOM 634 N ARG A 65 -7.876 -2.221 -1.794 1.00 0.00 N ATOM 635 CA ARG A 65 -7.977 -3.613 -2.202 1.00 0.00 C ATOM 636 C ARG A 65 -6.932 -3.961 -3.252 1.00 0.00 C ATOM 637 O ARG A 65 -6.689 -5.133 -3.522 1.00 0.00 O ATOM 638 CB ARG A 65 -9.393 -3.935 -2.688 1.00 0.00 C ATOM 639 CG ARG A 65 -10.202 -4.732 -1.675 1.00 0.00 C ATOM 640 CD ARG A 65 -9.509 -6.040 -1.316 1.00 0.00 C ATOM 641 NE ARG A 65 -9.596 -7.011 -2.407 1.00 0.00 N ATOM 642 CZ ARG A 65 -8.917 -8.156 -2.449 1.00 0.00 C ATOM 643 NH1 ARG A 65 -8.079 -8.479 -1.474 1.00 0.00 N ATOM 644 NH2 ARG A 65 -9.079 -8.982 -3.474 1.00 0.00 N ATOM 645 HE ARG A 65 -10.230 -6.793 -3.202 1.00 0.00 H ATOM 646 HH12 ARG A 65 -7.553 -9.375 -1.516 1.00 0.00 H ATOM 647 HH11 ARG A 65 -7.947 -7.836 -0.667 1.00 0.00 H ATOM 648 HH22 ARG A 65 -8.550 -9.877 -3.509 1.00 0.00 H ATOM 649 HH21 ARG A 65 -9.735 -8.735 -4.242 1.00 0.00 H ATOM 650 H ARG A 65 -8.527 -1.519 -2.200 1.00 0.00 H ATOM 651 N GLU A 66 -6.306 -2.949 -3.832 1.00 0.00 N ATOM 652 CA GLU A 66 -5.190 -3.166 -4.729 1.00 0.00 C ATOM 653 C GLU A 66 -3.907 -3.267 -3.919 1.00 0.00 C ATOM 654 O GLU A 66 -3.031 -4.082 -4.211 1.00 0.00 O ATOM 655 CB GLU A 66 -5.122 -2.025 -5.745 1.00 0.00 C ATOM 656 CG GLU A 66 -3.918 -2.069 -6.670 1.00 0.00 C ATOM 657 CD GLU A 66 -3.969 -3.230 -7.640 1.00 0.00 C ATOM 658 OE1 GLU A 66 -4.547 -3.060 -8.736 1.00 0.00 O ATOM 659 OE2 GLU A 66 -3.441 -4.315 -7.322 1.00 0.00 O ATOM 660 H GLU A 66 -6.622 -1.977 -3.639 1.00 0.00 H ATOM 661 N LEU A 67 -3.834 -2.471 -2.860 1.00 0.00 N ATOM 662 CA LEU A 67 -2.681 -2.459 -1.989 1.00 0.00 C ATOM 663 C LEU A 67 -2.617 -3.778 -1.230 1.00 0.00 C ATOM 664 O LEU A 67 -1.606 -4.479 -1.255 1.00 0.00 O ATOM 665 CB LEU A 67 -2.790 -1.284 -1.008 1.00 0.00 C ATOM 666 CG LEU A 67 -2.998 0.085 -1.656 1.00 0.00 C ATOM 667 CD1 LEU A 67 -3.083 1.166 -0.593 1.00 0.00 C ATOM 668 CD2 LEU A 67 -1.885 0.392 -2.637 1.00 0.00 C ATOM 669 H LEU A 67 -4.631 -1.836 -2.650 1.00 0.00 H ATOM 670 N GLU A 68 -3.741 -4.133 -0.611 1.00 0.00 N ATOM 671 CA GLU A 68 -3.826 -5.330 0.216 1.00 0.00 C ATOM 672 C GLU A 68 -3.642 -6.590 -0.624 1.00 0.00 C ATOM 673 O GLU A 68 -2.842 -7.462 -0.284 1.00 0.00 O ATOM 674 CB GLU A 68 -5.179 -5.387 0.920 1.00 0.00 C ATOM 675 CG GLU A 68 -5.315 -6.568 1.858 1.00 0.00 C ATOM 676 CD GLU A 68 -6.728 -7.108 1.899 1.00 0.00 C ATOM 677 OE1 GLU A 68 -7.265 -7.450 0.824 1.00 0.00 O ATOM 678 OE2 GLU A 68 -7.314 -7.191 2.997 1.00 0.00 O ATOM 679 H GLU A 68 -4.586 -3.537 -0.721 1.00 0.00 H ATOM 680 N ARG A 69 -4.392 -6.682 -1.721 1.00 0.00 N ATOM 681 CA ARG A 69 -4.326 -7.855 -2.597 1.00 0.00 C ATOM 682 C ARG A 69 -2.908 -8.094 -3.103 1.00 0.00 C ATOM 683 O ARG A 69 -2.467 -9.236 -3.242 1.00 0.00 O ATOM 684 CB ARG A 69 -5.277 -7.708 -3.783 1.00 0.00 C ATOM 685 CG ARG A 69 -5.353 -8.958 -4.633 1.00 0.00 C ATOM 686 CD ARG A 69 -5.956 -8.671 -5.997 1.00 0.00 C ATOM 687 NE ARG A 69 -5.268 -7.587 -6.698 1.00 0.00 N ATOM 688 CZ ARG A 69 -5.512 -7.255 -7.964 1.00 0.00 C ATOM 689 NH1 ARG A 69 -6.380 -7.959 -8.681 1.00 0.00 N ATOM 690 NH2 ARG A 69 -4.885 -6.224 -8.516 1.00 0.00 N ATOM 691 HE ARG A 69 -4.548 -7.045 -6.178 1.00 0.00 H ATOM 692 HH12 ARG A 69 -6.570 -7.699 -9.670 1.00 0.00 H ATOM 693 HH11 ARG A 69 -6.870 -8.771 -8.254 1.00 0.00 H ATOM 694 HH22 ARG A 69 -5.078 -5.967 -9.505 1.00 0.00 H ATOM 695 HH21 ARG A 69 -4.201 -5.673 -7.959 1.00 0.00 H ATOM 696 H ARG A 69 -5.039 -5.904 -1.961 1.00 0.00 H ATOM 697 N TYR A 70 -2.191 -7.016 -3.356 1.00 0.00 N ATOM 698 CA TYR A 70 -0.844 -7.115 -3.890 1.00 0.00 C ATOM 699 C TYR A 70 0.146 -7.547 -2.815 1.00 0.00 C ATOM 700 O TYR A 70 0.961 -8.439 -3.036 1.00 0.00 O ATOM 701 CB TYR A 70 -0.415 -5.778 -4.501 1.00 0.00 C ATOM 702 CG TYR A 70 1.069 -5.680 -4.762 1.00 0.00 C ATOM 703 CD1 TYR A 70 1.646 -6.262 -5.884 1.00 0.00 C ATOM 704 CD2 TYR A 70 1.894 -5.015 -3.868 1.00 0.00 C ATOM 705 CE1 TYR A 70 3.005 -6.181 -6.108 1.00 0.00 C ATOM 706 CE2 TYR A 70 3.255 -4.931 -4.083 1.00 0.00 C ATOM 707 CZ TYR A 70 3.806 -5.515 -5.205 1.00 0.00 C ATOM 708 OH TYR A 70 5.162 -5.434 -5.424 1.00 0.00 O ATOM 709 HH TYR A 70 5.428 -4.483 -5.492 1.00 0.00 H ATOM 710 H TYR A 70 -2.598 -6.077 -3.170 1.00 0.00 H ATOM 711 N VAL A 71 0.077 -6.922 -1.654 1.00 0.00 N ATOM 712 CA VAL A 71 1.025 -7.219 -0.593 1.00 0.00 C ATOM 713 C VAL A 71 0.824 -8.622 -0.052 1.00 0.00 C ATOM 714 O VAL A 71 1.790 -9.344 0.166 1.00 0.00 O ATOM 715 CB VAL A 71 0.931 -6.212 0.559 1.00 0.00 C ATOM 716 CG1 VAL A 71 1.250 -4.817 0.073 1.00 0.00 C ATOM 717 CG2 VAL A 71 -0.436 -6.246 1.207 1.00 0.00 C ATOM 718 H VAL A 71 -0.664 -6.209 -1.497 1.00 0.00 H ATOM 719 N THR A 72 -0.431 -9.010 0.145 1.00 0.00 N ATOM 720 CA THR A 72 -0.748 -10.327 0.668 1.00 0.00 C ATOM 721 C THR A 72 -0.212 -11.413 -0.263 1.00 0.00 C ATOM 722 O THR A 72 0.174 -12.491 0.184 1.00 0.00 O ATOM 723 CB THR A 72 -2.270 -10.496 0.894 1.00 0.00 C ATOM 724 OG1 THR A 72 -2.523 -11.624 1.736 1.00 0.00 O ATOM 725 CG2 THR A 72 -3.013 -10.678 -0.417 1.00 0.00 C ATOM 726 HG1 THR A 72 -2.166 -12.442 1.307 1.00 0.00 H ATOM 727 H THR A 72 -1.206 -8.354 -0.081 1.00 0.00 H ATOM 728 N SER A 73 -0.143 -11.101 -1.553 1.00 0.00 N ATOM 729 CA SER A 73 0.403 -12.028 -2.531 1.00 0.00 C ATOM 730 C SER A 73 1.900 -12.236 -2.276 1.00 0.00 C ATOM 731 O SER A 73 2.466 -13.281 -2.599 1.00 0.00 O ATOM 732 CB SER A 73 0.163 -11.503 -3.955 1.00 0.00 C ATOM 733 OG SER A 73 1.198 -10.631 -4.376 1.00 0.00 O ATOM 734 HG SER A 73 1.245 -9.856 -3.762 1.00 0.00 H ATOM 735 H SER A 73 -0.487 -10.172 -1.870 1.00 0.00 H ATOM 736 N CYS A 74 2.524 -11.222 -1.683 1.00 0.00 N ATOM 737 CA CYS A 74 3.948 -11.244 -1.385 1.00 0.00 C ATOM 738 C CYS A 74 4.220 -11.817 0.014 1.00 0.00 C ATOM 739 O CYS A 74 5.066 -12.698 0.171 1.00 0.00 O ATOM 740 CB CYS A 74 4.525 -9.828 -1.513 1.00 0.00 C ATOM 741 SG CYS A 74 6.309 -9.720 -1.242 1.00 0.00 S ATOM 742 H CYS A 74 1.972 -10.380 -1.422 1.00 0.00 H ATOM 743 N LEU A 75 3.510 -11.298 1.024 1.00 0.00 N ATOM 744 CA LEU A 75 3.652 -11.753 2.413 1.00 0.00 C ATOM 745 C LEU A 75 3.444 -13.259 2.537 1.00 0.00 C ATOM 746 O LEU A 75 4.130 -13.927 3.309 1.00 0.00 O ATOM 747 CB LEU A 75 2.634 -11.053 3.315 1.00 0.00 C ATOM 748 CG LEU A 75 2.354 -9.601 2.988 1.00 0.00 C ATOM 749 CD1 LEU A 75 1.156 -9.131 3.777 1.00 0.00 C ATOM 750 CD2 LEU A 75 3.570 -8.750 3.298 1.00 0.00 C ATOM 751 H LEU A 75 2.829 -10.540 0.816 1.00 0.00 H ATOM 752 N ARG A 76 2.496 -13.783 1.771 1.00 0.00 N ATOM 753 CA ARG A 76 2.149 -15.203 1.808 1.00 0.00 C ATOM 754 C ARG A 76 3.180 -16.060 1.074 1.00 0.00 C ATOM 755 O ARG A 76 2.863 -17.131 0.553 1.00 0.00 O ATOM 756 CB ARG A 76 0.763 -15.411 1.206 1.00 0.00 C ATOM 757 CG ARG A 76 -0.361 -14.950 2.109 1.00 0.00 C ATOM 758 CD ARG A 76 -1.676 -14.907 1.359 1.00 0.00 C ATOM 759 NE ARG A 76 -2.008 -16.196 0.756 1.00 0.00 N ATOM 760 CZ ARG A 76 -3.187 -16.481 0.214 1.00 0.00 C ATOM 761 NH1 ARG A 76 -4.172 -15.589 0.249 1.00 0.00 N ATOM 762 NH2 ARG A 76 -3.382 -17.664 -0.350 1.00 0.00 N ATOM 763 HE ARG A 76 -1.277 -16.935 0.751 1.00 0.00 H ATOM 764 HH12 ARG A 76 -5.094 -15.815 -0.176 1.00 0.00 H ATOM 765 HH11 ARG A 76 -4.021 -14.665 0.702 1.00 0.00 H ATOM 766 HH22 ARG A 76 -4.303 -17.892 -0.776 1.00 0.00 H ATOM 767 HH21 ARG A 76 -2.614 -18.365 -0.367 1.00 0.00 H ATOM 768 H ARG A 76 1.979 -13.159 1.119 1.00 0.00 H ATOM 769 N LYS A 77 4.410 -15.579 1.042 1.00 0.00 N ATOM 770 CA LYS A 77 5.500 -16.253 0.357 1.00 0.00 C ATOM 771 C LYS A 77 6.785 -16.047 1.144 1.00 0.00 C ATOM 772 O LYS A 77 6.767 -15.450 2.224 1.00 0.00 O ATOM 773 CB LYS A 77 5.654 -15.711 -1.068 1.00 0.00 C ATOM 774 CG LYS A 77 4.692 -16.339 -2.064 1.00 0.00 C ATOM 775 CD LYS A 77 4.703 -15.602 -3.397 1.00 0.00 C ATOM 776 CE LYS A 77 3.882 -16.325 -4.460 1.00 0.00 C ATOM 777 NZ LYS A 77 3.909 -15.600 -5.756 1.00 0.00 N ATOM 778 HZ1 LYS A 77 3.514 -14.647 -5.627 1.00 0.00 H ATOM 779 HZ2 LYS A 77 4.891 -15.527 -6.091 1.00 0.00 H ATOM 780 HZ3 LYS A 77 3.341 -16.120 -6.455 1.00 0.00 H ATOM 781 H LYS A 77 4.606 -14.680 1.527 1.00 0.00 H ATOM 782 N LYS A 78 7.899 -16.521 0.612 1.00 0.00 N ATOM 783 CA LYS A 78 9.182 -16.327 1.269 1.00 0.00 C ATOM 784 C LYS A 78 9.807 -15.036 0.766 1.00 0.00 C ATOM 785 O LYS A 78 10.744 -15.042 -0.033 1.00 0.00 O ATOM 786 CB LYS A 78 10.111 -17.535 1.057 1.00 0.00 C ATOM 787 CG LYS A 78 9.857 -18.682 2.028 1.00 0.00 C ATOM 788 CD LYS A 78 10.205 -18.296 3.458 1.00 0.00 C ATOM 789 CE LYS A 78 9.880 -19.414 4.433 1.00 0.00 C ATOM 790 NZ LYS A 78 10.720 -20.618 4.205 1.00 0.00 N ATOM 791 HZ1 LYS A 78 10.561 -20.973 3.240 1.00 0.00 H ATOM 792 HZ2 LYS A 78 11.722 -20.367 4.322 1.00 0.00 H ATOM 793 HZ3 LYS A 78 10.463 -21.354 4.893 1.00 0.00 H ATOM 794 H LYS A 78 7.857 -17.040 -0.289 1.00 0.00 H ATOM 795 N ARG A 79 9.261 -13.927 1.249 1.00 0.00 N ATOM 796 CA ARG A 79 9.619 -12.602 0.762 1.00 0.00 C ATOM 797 C ARG A 79 10.897 -12.075 1.406 1.00 0.00 C ATOM 798 O ARG A 79 10.881 -11.107 2.166 1.00 0.00 O ATOM 799 CB ARG A 79 8.451 -11.615 0.957 1.00 0.00 C ATOM 800 CG ARG A 79 7.600 -11.835 2.210 1.00 0.00 C ATOM 801 CD ARG A 79 8.331 -11.464 3.489 1.00 0.00 C ATOM 802 NE ARG A 79 7.473 -11.583 4.667 1.00 0.00 N ATOM 803 CZ ARG A 79 7.852 -11.252 5.900 1.00 0.00 C ATOM 804 NH1 ARG A 79 9.094 -10.845 6.133 1.00 0.00 N ATOM 805 NH2 ARG A 79 6.989 -11.344 6.904 1.00 0.00 N ATOM 806 HE ARG A 79 6.508 -11.948 4.534 1.00 0.00 H ATOM 807 HH12 ARG A 79 9.385 -10.588 7.098 1.00 0.00 H ATOM 808 HH11 ARG A 79 9.776 -10.783 5.351 1.00 0.00 H ATOM 809 HH22 ARG A 79 7.283 -11.086 7.868 1.00 0.00 H ATOM 810 HH21 ARG A 79 6.019 -11.674 6.727 1.00 0.00 H ATOM 811 H ARG A 79 8.550 -14.007 2.004 1.00 0.00 H ATOM 812 N LYS A 80 12.015 -12.692 1.065 1.00 0.00 N ATOM 813 CA LYS A 80 13.301 -12.266 1.594 1.00 0.00 C ATOM 814 C LYS A 80 14.359 -12.045 0.498 1.00 0.00 C ATOM 815 O LYS A 80 15.509 -12.444 0.673 1.00 0.00 O ATOM 816 CB LYS A 80 13.810 -13.296 2.606 1.00 0.00 C ATOM 817 CG LYS A 80 13.878 -14.718 2.061 1.00 0.00 C ATOM 818 CD LYS A 80 14.431 -15.690 3.094 1.00 0.00 C ATOM 819 CE LYS A 80 15.879 -15.375 3.445 1.00 0.00 C ATOM 820 NZ LYS A 80 16.411 -16.290 4.490 1.00 0.00 N ATOM 821 HZ1 LYS A 80 15.839 -16.197 5.354 1.00 0.00 H ATOM 822 HZ2 LYS A 80 16.366 -17.271 4.146 1.00 0.00 H ATOM 823 HZ3 LYS A 80 17.399 -16.040 4.698 1.00 0.00 H ATOM 824 H LYS A 80 11.974 -13.496 0.407 1.00 0.00 H ATOM 825 N PRO A 81 14.023 -11.387 -0.637 1.00 0.00 N ATOM 826 CA PRO A 81 15.013 -11.110 -1.679 1.00 0.00 C ATOM 827 C PRO A 81 15.910 -9.937 -1.296 1.00 0.00 C ATOM 828 O PRO A 81 17.115 -9.947 -1.541 1.00 0.00 O ATOM 829 CB PRO A 81 14.155 -10.763 -2.894 1.00 0.00 C ATOM 830 CG PRO A 81 12.918 -10.168 -2.320 1.00 0.00 C ATOM 831 CD PRO A 81 12.688 -10.865 -1.004 1.00 0.00 C ATOM 832 N GLN A 82 15.303 -8.935 -0.677 1.00 0.00 N ATOM 833 CA GLN A 82 16.014 -7.752 -0.227 1.00 0.00 C ATOM 834 C GLN A 82 15.685 -7.496 1.246 1.00 0.00 C ATOM 835 O GLN A 82 15.635 -6.355 1.704 1.00 0.00 O ATOM 836 CB GLN A 82 15.609 -6.552 -1.093 1.00 0.00 C ATOM 837 CG GLN A 82 16.481 -5.319 -0.910 1.00 0.00 C ATOM 838 CD GLN A 82 15.921 -4.110 -1.631 1.00 0.00 C ATOM 839 OE1 GLN A 82 14.708 -3.987 -1.803 1.00 0.00 O ATOM 840 NE2 GLN A 82 16.794 -3.213 -2.057 1.00 0.00 N ATOM 841 HE22 GLN A 82 17.810 -3.357 -1.890 1.00 0.00 H ATOM 842 HE21 GLN A 82 16.464 -2.364 -2.559 1.00 0.00 H ATOM 843 H GLN A 82 14.279 -8.998 -0.507 1.00 0.00 H ATOM 844 N ALA A 83 15.445 -8.575 1.981 1.00 0.00 N ATOM 845 CA ALA A 83 15.091 -8.480 3.391 1.00 0.00 C ATOM 846 C ALA A 83 15.382 -9.794 4.103 1.00 0.00 C ATOM 847 O ALA A 83 14.425 -10.495 4.498 1.00 0.00 O ATOM 848 CB ALA A 83 13.624 -8.100 3.548 1.00 0.00 C ATOM 849 OXT ALA A 83 16.572 -10.136 4.248 1.00 0.00 O ATOM 850 H ALA A 83 15.511 -9.514 1.538 1.00 0.00 H TER 851 ALA A 83 HETATM 852 N GLU A 1 -7.255 8.833 11.327 1.00 0.24 N HETATM 853 CA GLU A 1 -5.898 9.421 11.400 1.00 0.07 C HETATM 854 C GLU A 1 -4.830 8.341 11.230 1.00 0.23 C HETATM 855 O GLU A 1 -4.267 7.850 12.209 1.00 -0.39 O HETATM 856 N GLU A 1 -4.558 7.966 9.984 1.00 -0.26 N HETATM 857 CA GLU A 1 -3.544 6.960 9.689 1.00 0.13 C HETATM 858 C GLU A 1 -2.699 7.389 8.493 1.00 0.20 C HETATM 859 O GLU A 1 -3.212 7.543 7.381 1.00 -0.39 O HETATM 860 N GLU A 1 -1.411 7.594 8.735 1.00 -0.26 N HETATM 861 CA GLU A 1 -0.483 7.998 7.688 1.00 0.13 C HETATM 862 C GLU A 1 0.624 6.967 7.524 1.00 0.20 C HETATM 863 O GLU A 1 1.232 6.538 8.505 1.00 -0.39 O HETATM 864 N GLU A 1 0.886 6.566 6.288 1.00 -0.26 N HETATM 865 CA GLU A 1 1.966 5.630 6.017 1.00 0.13 C HETATM 866 C GLU A 1 3.071 6.327 5.239 1.00 0.20 C HETATM 867 O GLU A 1 2.995 6.465 4.016 1.00 -0.39 O HETATM 868 N GLU A 1 4.084 6.781 5.951 1.00 -0.26 N HETATM 869 CA GLU A 1 5.270 7.318 5.316 1.00 0.13 C HETATM 870 C GLU A 1 6.187 6.181 4.904 1.00 0.20 C HETATM 871 O GLU A 1 7.111 5.830 5.639 1.00 -0.39 O HETATM 872 N GLU A 1 5.921 5.573 3.756 1.00 -0.26 N HETATM 873 CA GLU A 1 6.807 4.530 3.277 1.00 0.13 C HETATM 874 C GLU A 1 8.116 5.162 2.826 1.00 0.20 C HETATM 875 O GLU A 1 8.154 5.862 1.813 1.00 -0.39 O HETATM 876 N GLU A 1 9.173 4.925 3.573 1.00 -0.26 N HETATM 877 CA GLU A 1 10.469 5.498 3.259 1.00 0.16 C HETATM 878 C GLU A 1 11.299 4.519 2.430 1.00 0.21 C HETATM 879 O GLU A 1 11.843 3.551 2.967 1.00 -0.39 O HETATM 880 N GLU A 1 11.389 4.763 1.123 1.00 -0.26 N HETATM 881 CA GLU A 1 12.139 3.877 0.235 1.00 0.13 C HETATM 882 C GLU A 1 12.389 4.536 -1.121 1.00 0.20 C HETATM 883 O GLU A 1 12.139 5.726 -1.282 1.00 -0.39 O HETATM 884 N GLU A 1 12.890 3.744 -2.074 1.00 -0.26 N HETATM 885 CA GLU A 1 13.259 4.199 -3.426 1.00 0.16 C HETATM 886 C GLU A 1 14.325 5.294 -3.387 1.00 0.21 C HETATM 887 O GLU A 1 14.548 5.994 -4.375 1.00 -0.39 O HETATM 888 N GLU A 1 14.998 5.415 -2.249 1.00 -0.26 N HETATM 889 CA GLU A 1 16.040 6.413 -2.075 1.00 0.13 C HETATM 890 C GLU A 1 17.249 6.070 -2.944 1.00 0.20 C HETATM 891 O GLU A 1 17.723 4.930 -2.954 1.00 -0.39 O HETATM 892 N GLU A 1 17.718 7.055 -3.697 1.00 -0.26 N HETATM 893 CA GLU A 1 18.839 6.866 -4.606 1.00 0.13 C HETATM 894 C GLU A 1 20.112 6.525 -3.844 1.00 0.20 C HETATM 895 O GLU A 1 20.372 7.066 -2.768 1.00 -0.39 O HETATM 896 N GLU A 1 20.893 5.619 -4.403 1.00 -0.27 N HETATM 897 CA GLU A 1 22.139 5.202 -3.790 1.00 0.11 C HETATM 898 C GLU A 1 23.286 5.376 -4.774 1.00 0.06 C HETATM 899 O GLU A 1 24.239 6.106 -4.441 1.00 -0.57 O HETATM 900 OXT GLU A 1 23.205 4.832 -5.895 1.00 -0.57 O HETATM 901 CB GLU A 1 22.050 3.753 -3.287 1.00 0.07 C HETATM 902 CG GLU A 1 21.724 2.749 -4.378 1.00 0.18 C HETATM 903 OD1 GLU A 1 20.555 2.508 -4.686 1.00 -0.40 O HETATM 904 ND2 GLU A 1 22.749 2.137 -4.950 1.00 -0.30 N HETATM 905 H118 GLU A 1 22.590 1.466 -5.674 1.00 0.18 H HETATM 906 H119 GLU A 1 23.682 2.345 -4.658 1.00 0.18 H HETATM 907 H116 GLU A 1 21.264 3.699 -2.519 1.00 0.05 H HETATM 908 H117 GLU A 1 23.018 3.480 -2.841 1.00 0.05 H HETATM 909 H115 GLU A 1 22.330 5.851 -2.922 1.00 0.08 H HETATM 910 H114 GLU A 1 20.618 5.209 -5.273 1.00 0.19 H HETATM 911 CB GLU A 1 19.051 8.120 -5.458 1.00 0.00 C HETATM 912 CG GLU A 1 19.300 9.383 -4.648 1.00 0.04 C HETATM 913 CD GLU A 1 19.485 10.610 -5.518 1.00 0.17 C HETATM 914 OE1 GLU A 1 20.198 11.543 -5.149 1.00 -0.40 O HETATM 915 NE2 GLU A 1 18.848 10.622 -6.679 1.00 -0.30 N HETATM 916 H112 GLU A 1 18.937 11.409 -7.290 1.00 0.18 H HETATM 917 H113 GLU A 1 18.278 9.845 -6.945 1.00 0.18 H HETATM 918 H110 GLU A 1 20.208 9.240 -4.044 1.00 0.05 H HETATM 919 H111 GLU A 1 18.440 9.550 -3.983 1.00 0.05 H HETATM 920 H108 GLU A 1 18.153 8.276 -6.074 1.00 0.03 H HETATM 921 H109 GLU A 1 19.919 7.951 -6.112 1.00 0.03 H HETATM 922 H107 GLU A 1 18.602 6.026 -5.276 1.00 0.08 H HETATM 923 H106 GLU A 1 17.288 7.956 -3.639 1.00 0.19 H HETATM 924 CB GLU A 1 16.457 6.534 -0.586 1.00 -0.00 C HETATM 925 CG1 GLU A 1 17.569 7.574 -0.410 1.00 -0.05 C HETATM 926 CD1 GLU A 1 17.142 8.988 -0.742 1.00 -0.06 C HETATM 927 H103 GLU A 1 17.990 9.672 -0.592 1.00 0.02 H HETATM 928 H104 GLU A 1 16.311 9.284 -0.085 1.00 0.02 H HETATM 929 H105 GLU A 1 16.814 9.035 -1.791 1.00 0.02 H HETATM 930 H98 GLU A 1 18.407 7.301 -1.069 1.00 0.03 H HETATM 931 H99 GLU A 1 17.904 7.550 0.638 1.00 0.03 H HETATM 932 CG2 GLU A 1 16.893 5.186 -0.025 1.00 -0.06 C HETATM 933 H100 GLU A 1 16.084 4.454 -0.160 1.00 0.02 H HETATM 934 H101 GLU A 1 17.118 5.290 1.047 1.00 0.02 H HETATM 935 H102 GLU A 1 17.792 4.841 -0.557 1.00 0.02 H HETATM 936 H97 GLU A 1 15.580 6.873 -0.015 1.00 0.03 H HETATM 937 H96 GLU A 1 15.643 7.386 -2.401 1.00 0.08 H HETATM 938 H95 GLU A 1 14.782 4.802 -1.490 1.00 0.19 H HETATM 939 CB GLU A 1 12.049 4.677 -4.282 1.00 0.09 C HETATM 940 OG1 GLU A 1 11.439 5.847 -3.722 1.00 -0.39 O HETATM 941 H91 GLU A 1 11.130 5.652 -2.845 1.00 0.21 H HETATM 942 CG2 GLU A 1 10.998 3.586 -4.412 1.00 -0.03 C HETATM 943 H92 GLU A 1 10.159 3.955 -5.021 1.00 0.03 H HETATM 944 H93 GLU A 1 10.631 3.309 -3.413 1.00 0.03 H HETATM 945 H94 GLU A 1 11.443 2.704 -4.897 1.00 0.03 H HETATM 946 H90 GLU A 1 12.421 4.925 -5.287 1.00 0.06 H HETATM 947 H89 GLU A 1 13.696 3.331 -3.942 1.00 0.08 H HETATM 948 H88 GLU A 1 13.023 2.777 -1.855 1.00 0.19 H HETATM 949 CB GLU A 1 11.434 2.511 0.071 1.00 -0.01 C HETATM 950 CG GLU A 1 10.239 2.470 -0.886 1.00 -0.04 C HETATM 951 CD GLU A 1 9.109 3.386 -0.463 1.00 -0.01 C HETATM 952 CE GLU A 1 9.144 4.674 -1.255 1.00 -0.04 C HETATM 953 NZ GLU A 1 8.148 5.654 -0.778 1.00 0.22 N HETATM 954 H85 GLU A 1 8.209 6.493 -1.334 1.00 0.20 H HETATM 955 H86 GLU A 1 8.332 5.877 0.188 1.00 0.20 H HETATM 956 H87 GLU A 1 7.223 5.261 -0.862 1.00 0.20 H HETATM 957 H83 GLU A 1 8.937 4.445 -2.311 1.00 0.08 H HETATM 958 H84 GLU A 1 10.147 5.117 -1.165 1.00 0.08 H HETATM 959 H81 GLU A 1 9.212 3.617 0.608 1.00 0.03 H HETATM 960 H82 GLU A 1 8.148 2.880 -0.638 1.00 0.03 H HETATM 961 H79 GLU A 1 9.858 1.439 -0.926 1.00 0.03 H HETATM 962 H80 GLU A 1 10.581 2.774 -1.886 1.00 0.03 H HETATM 963 H77 GLU A 1 11.078 2.197 1.063 1.00 0.03 H HETATM 964 H78 GLU A 1 12.181 1.791 -0.296 1.00 0.03 H HETATM 965 H76 GLU A 1 13.118 3.691 0.701 1.00 0.08 H HETATM 966 H75 GLU A 1 10.934 5.568 0.742 1.00 0.19 H HETATM 967 CB GLU A 1 11.223 5.840 4.555 1.00 0.09 C HETATM 968 OG1 GLU A 1 10.295 6.333 5.526 1.00 -0.39 O HETATM 969 H71 GLU A 1 9.870 7.113 5.189 1.00 0.21 H HETATM 970 CG2 GLU A 1 12.285 6.894 4.319 1.00 -0.03 C HETATM 971 H72 GLU A 1 12.802 7.112 5.265 1.00 0.03 H HETATM 972 H73 GLU A 1 11.813 7.812 3.939 1.00 0.03 H HETATM 973 H74 GLU A 1 13.012 6.523 3.581 1.00 0.03 H HETATM 974 H70 GLU A 1 11.703 4.928 4.938 1.00 0.06 H HETATM 975 H69 GLU A 1 10.318 6.420 2.678 1.00 0.08 H HETATM 976 H68 GLU A 1 9.081 4.336 4.376 1.00 0.19 H HETATM 977 CB GLU A 1 6.256 3.703 2.094 1.00 -0.00 C HETATM 978 CG1 GLU A 1 4.752 3.478 2.149 1.00 -0.05 C HETATM 979 CD1 GLU A 1 4.212 2.800 0.905 1.00 -0.06 C HETATM 980 H65 GLU A 1 3.125 2.665 1.004 1.00 0.02 H HETATM 981 H66 GLU A 1 4.694 1.819 0.784 1.00 0.02 H HETATM 982 H67 GLU A 1 4.426 3.424 0.025 1.00 0.02 H HETATM 983 H60 GLU A 1 4.255 4.453 2.261 1.00 0.03 H HETATM 984 H61 GLU A 1 4.523 2.847 3.020 1.00 0.03 H HETATM 985 CG2 GLU A 1 6.922 2.353 2.118 1.00 -0.06 C HETATM 986 H62 GLU A 1 8.014 2.482 2.079 1.00 0.02 H HETATM 987 H63 GLU A 1 6.591 1.765 1.249 1.00 0.02 H HETATM 988 H64 GLU A 1 6.648 1.825 3.043 1.00 0.02 H HETATM 989 H59 GLU A 1 6.501 4.224 1.157 1.00 0.03 H HETATM 990 H58 GLU A 1 7.003 3.843 4.113 1.00 0.08 H HETATM 991 H57 GLU A 1 5.115 5.832 3.224 1.00 0.19 H HETATM 992 CB GLU A 1 6.024 8.253 6.262 1.00 -0.01 C HETATM 993 CG GLU A 1 5.381 9.613 6.450 1.00 -0.04 C HETATM 994 CD GLU A 1 5.326 10.382 5.144 1.00 -0.01 C HETATM 995 CE GLU A 1 5.089 11.860 5.383 1.00 -0.04 C HETATM 996 NZ GLU A 1 3.923 12.101 6.279 1.00 0.22 N HETATM 997 H54 GLU A 1 3.800 13.093 6.412 1.00 0.20 H HETATM 998 H55 GLU A 1 4.088 11.661 7.171 1.00 0.20 H HETATM 999 H56 GLU A 1 3.092 11.713 5.861 1.00 0.20 H HETATM 1000 H52 GLU A 1 4.901 12.350 4.416 1.00 0.08 H HETATM 1001 H53 GLU A 1 5.988 12.293 5.846 1.00 0.08 H HETATM 1002 H50 GLU A 1 4.507 9.983 4.528 1.00 0.03 H HETATM 1003 H51 GLU A 1 6.280 10.254 4.612 1.00 0.03 H HETATM 1004 H48 GLU A 1 5.968 10.189 7.180 1.00 0.03 H HETATM 1005 H49 GLU A 1 4.357 9.476 6.829 1.00 0.03 H HETATM 1006 H46 GLU A 1 7.036 8.405 5.860 1.00 0.03 H HETATM 1007 H47 GLU A 1 6.090 7.766 7.246 1.00 0.03 H HETATM 1008 H45 GLU A 1 4.969 7.883 4.421 1.00 0.08 H HETATM 1009 H44 GLU A 1 4.032 6.754 6.949 1.00 0.19 H HETATM 1010 CB GLU A 1 1.477 4.412 5.220 1.00 -0.01 C HETATM 1011 CG GLU A 1 2.131 3.063 5.587 1.00 -0.04 C HETATM 1012 CD1 GLU A 1 1.799 2.005 4.548 1.00 -0.06 C HETATM 1013 H38 GLU A 1 2.274 1.054 4.829 1.00 0.02 H HETATM 1014 H39 GLU A 1 2.174 2.326 3.565 1.00 0.02 H HETATM 1015 H40 GLU A 1 0.709 1.869 4.498 1.00 0.02 H HETATM 1016 CD2 GLU A 1 3.643 3.182 5.740 1.00 -0.06 C HETATM 1017 H41 GLU A 1 3.876 3.949 6.493 1.00 0.02 H HETATM 1018 H42 GLU A 1 4.088 3.468 4.776 1.00 0.02 H HETATM 1019 H43 GLU A 1 4.056 2.215 6.062 1.00 0.02 H HETATM 1020 H37 GLU A 1 1.716 2.740 6.553 1.00 0.03 H HETATM 1021 H35 GLU A 1 1.674 4.604 4.155 1.00 0.03 H HETATM 1022 H36 GLU A 1 0.393 4.316 5.381 1.00 0.03 H HETATM 1023 H34 GLU A 1 2.372 5.280 6.978 1.00 0.08 H HETATM 1024 H33 GLU A 1 0.333 6.912 5.530 1.00 0.19 H HETATM 1025 CB GLU A 1 0.131 9.362 8.012 1.00 -0.01 C HETATM 1026 CG GLU A 1 -0.874 10.497 7.993 1.00 -0.04 C HETATM 1027 CD GLU A 1 -0.215 11.844 8.200 1.00 -0.01 C HETATM 1028 CE GLU A 1 -1.187 12.970 7.897 1.00 -0.04 C HETATM 1029 NZ GLU A 1 -1.795 12.822 6.546 1.00 0.22 N HETATM 1030 H30 GLU A 1 -2.433 13.585 6.379 1.00 0.20 H HETATM 1031 H31 GLU A 1 -2.295 11.948 6.497 1.00 0.20 H HETATM 1032 H32 GLU A 1 -1.068 12.833 5.848 1.00 0.20 H HETATM 1033 H28 GLU A 1 -0.649 13.928 7.943 1.00 0.08 H HETATM 1034 H29 GLU A 1 -1.988 12.963 8.651 1.00 0.08 H HETATM 1035 H26 GLU A 1 0.654 11.927 7.531 1.00 0.03 H HETATM 1036 H27 GLU A 1 0.118 11.926 9.245 1.00 0.03 H HETATM 1037 H24 GLU A 1 -1.608 10.334 8.796 1.00 0.03 H HETATM 1038 H25 GLU A 1 -1.388 10.499 7.021 1.00 0.03 H HETATM 1039 H22 GLU A 1 0.913 9.577 7.269 1.00 0.03 H HETATM 1040 H23 GLU A 1 0.581 9.312 9.014 1.00 0.03 H HETATM 1041 H21 GLU A 1 -1.037 8.075 6.741 1.00 0.08 H HETATM 1042 H20 GLU A 1 -1.067 7.467 9.665 1.00 0.19 H HETATM 1043 CB GLU A 1 -4.165 5.572 9.398 1.00 -0.00 C HETATM 1044 CG1 GLU A 1 -4.989 5.090 10.598 1.00 -0.05 C HETATM 1045 CD1 GLU A 1 -5.494 3.671 10.464 1.00 -0.06 C HETATM 1046 H17 GLU A 1 -6.072 3.402 11.360 1.00 0.02 H HETATM 1047 H18 GLU A 1 -4.640 2.986 10.360 1.00 0.02 H HETATM 1048 H19 GLU A 1 -6.137 3.593 9.575 1.00 0.02 H HETATM 1049 H12 GLU A 1 -5.856 5.757 10.713 1.00 0.03 H HETATM 1050 H13 GLU A 1 -4.359 5.150 11.498 1.00 0.03 H HETATM 1051 CG2 GLU A 1 -3.076 4.561 9.053 1.00 -0.06 C HETATM 1052 H14 GLU A 1 -2.498 4.925 8.191 1.00 0.02 H HETATM 1053 H15 GLU A 1 -3.539 3.595 8.802 1.00 0.02 H HETATM 1054 H16 GLU A 1 -2.407 4.434 9.917 1.00 0.02 H HETATM 1055 H11 GLU A 1 -4.837 5.667 8.532 1.00 0.03 H HETATM 1056 H10 GLU A 1 -2.889 6.868 10.568 1.00 0.08 H HETATM 1057 H9 GLU A 1 -5.062 8.385 9.229 1.00 0.19 H HETATM 1058 CB GLU A 1 -5.703 10.135 12.739 1.00 0.02 C HETATM 1059 CG GLU A 1 -6.667 11.288 12.967 1.00 0.01 C HETATM 1060 CD GLU A 1 -6.573 12.344 11.889 1.00 0.04 C HETATM 1061 OE1 GLU A 1 -5.699 13.226 11.989 1.00 -0.57 O HETATM 1062 OE2 GLU A 1 -7.368 12.290 10.930 1.00 -0.57 O HETATM 1063 H7 GLU A 1 -6.438 11.753 13.937 1.00 0.04 H HETATM 1064 H8 GLU A 1 -7.693 10.892 12.984 1.00 0.04 H HETATM 1065 H5 GLU A 1 -4.677 10.529 12.775 1.00 0.04 H HETATM 1066 H6 GLU A 1 -5.843 9.401 13.547 1.00 0.04 H HETATM 1067 H4 GLU A 1 -5.790 10.155 10.588 1.00 0.11 H HETATM 1068 H1 GLU A 1 -7.943 9.561 11.441 1.00 0.20 H HETATM 1069 H2 GLU A 1 -7.365 8.149 12.059 1.00 0.20 H HETATM 1070 H3 GLU A 1 -7.381 8.389 10.431 1.00 0.20 H CONECT 1 2 8 9 10 CONECT 8 1 CONECT 9 1 CONECT 10 1 CONECT 852 853 1068 1069 1070 CONECT 853 852 854 1058 1067 CONECT 854 853 855 856 CONECT 855 854 CONECT 856 854 857 1057 CONECT 857 856 858 1043 1056 CONECT 858 857 859 860 CONECT 859 858 CONECT 860 858 861 1042 CONECT 861 860 862 1025 1041 CONECT 862 861 863 864 CONECT 863 862 CONECT 864 862 865 1024 CONECT 865 864 866 1010 1023 CONECT 866 865 867 868 CONECT 867 866 CONECT 868 866 869 1009 CONECT 869 868 870 992 1008 CONECT 870 869 871 872 CONECT 871 870 CONECT 872 870 873 991 CONECT 873 872 874 977 990 CONECT 874 873 875 876 CONECT 875 874 CONECT 876 874 877 976 CONECT 877 876 878 967 975 CONECT 878 877 879 880 CONECT 879 878 CONECT 880 878 881 966 CONECT 881 880 882 949 965 CONECT 882 881 883 884 CONECT 883 882 CONECT 884 882 885 948 CONECT 885 884 886 939 947 CONECT 886 885 887 888 CONECT 887 886 CONECT 888 886 889 938 CONECT 889 888 890 924 937 CONECT 890 889 891 892 CONECT 891 890 CONECT 892 890 893 923 CONECT 893 892 894 911 922 CONECT 894 893 895 896 CONECT 895 894 CONECT 896 894 897 910 CONECT 897 896 898 901 909 CONECT 898 897 899 900 CONECT 899 898 CONECT 900 898 CONECT 901 897 902 907 908 CONECT 902 901 903 904 CONECT 903 902 CONECT 904 902 905 906 CONECT 905 904 CONECT 906 904 CONECT 907 901 CONECT 908 901 CONECT 909 897 CONECT 910 896 CONECT 911 893 912 920 921 CONECT 912 911 913 918 919 CONECT 913 912 914 915 CONECT 914 913 CONECT 915 913 916 917 CONECT 916 915 CONECT 917 915 CONECT 918 912 CONECT 919 912 CONECT 920 911 CONECT 921 911 CONECT 922 893 CONECT 923 892 CONECT 924 889 925 932 936 CONECT 925 924 926 930 931 CONECT 926 925 927 928 929 CONECT 927 926 CONECT 928 926 CONECT 929 926 CONECT 930 925 CONECT 931 925 CONECT 932 924 933 934 935 CONECT 933 932 CONECT 934 932 CONECT 935 932 CONECT 936 924 CONECT 937 889 CONECT 938 888 CONECT 939 885 940 942 946 CONECT 940 939 941 CONECT 941 940 CONECT 942 939 943 944 945 CONECT 943 942 CONECT 944 942 CONECT 945 942 CONECT 946 939 CONECT 947 885 CONECT 948 884 CONECT 949 881 950 963 964 CONECT 950 949 951 961 962 CONECT 951 950 952 959 960 CONECT 952 951 953 957 958 CONECT 953 952 954 955 956 CONECT 954 953 CONECT 955 953 CONECT 956 953 CONECT 957 952 CONECT 958 952 CONECT 959 951 CONECT 960 951 CONECT 961 950 CONECT 962 950 CONECT 963 949 CONECT 964 949 CONECT 965 881 CONECT 966 880 CONECT 967 877 968 970 974 CONECT 968 967 969 CONECT 969 968 CONECT 970 967 971 972 973 CONECT 971 970 CONECT 972 970 CONECT 973 970 CONECT 974 967 CONECT 975 877 CONECT 976 876 CONECT 977 873 978 985 989 CONECT 978 977 979 983 984 CONECT 979 978 980 981 982 CONECT 980 979 CONECT 981 979 CONECT 982 979 CONECT 983 978 CONECT 984 978 CONECT 985 977 986 987 988 CONECT 986 985 CONECT 987 985 CONECT 988 985 CONECT 989 977 CONECT 990 873 CONECT 991 872 CONECT 992 869 993 1006 1007 CONECT 993 992 994 1004 1005 CONECT 994 993 995 1002 1003 CONECT 995 994 996 1000 1001 CONECT 996 995 997 998 999 CONECT 997 996 CONECT 998 996 CONECT 999 996 CONECT 1000 995 CONECT 1001 995 CONECT 1002 994 CONECT 1003 994 CONECT 1004 993 CONECT 1005 993 CONECT 1006 992 CONECT 1007 992 CONECT 1008 869 CONECT 1009 868 CONECT 1010 865 1011 1021 1022 CONECT 1011 1010 1012 1016 1020 CONECT 1012 1011 1013 1014 1015 CONECT 1013 1012 CONECT 1014 1012 CONECT 1015 1012 CONECT 1016 1011 1017 1018 1019 CONECT 1017 1016 CONECT 1018 1016 CONECT 1019 1016 CONECT 1020 1011 CONECT 1021 1010 CONECT 1022 1010 CONECT 1023 865 CONECT 1024 864 CONECT 1025 861 1026 1039 1040 CONECT 1026 1025 1027 1037 1038 CONECT 1027 1026 1028 1035 1036 CONECT 1028 1027 1029 1033 1034 CONECT 1029 1028 1030 1031 1032 CONECT 1030 1029 CONECT 1031 1029 CONECT 1032 1029 CONECT 1033 1028 CONECT 1034 1028 CONECT 1035 1027 CONECT 1036 1027 CONECT 1037 1026 CONECT 1038 1026 CONECT 1039 1025 CONECT 1040 1025 CONECT 1041 861 CONECT 1042 860 CONECT 1043 857 1044 1051 1055 CONECT 1044 1043 1045 1049 1050 CONECT 1045 1044 1046 1047 1048 CONECT 1046 1045 CONECT 1047 1045 CONECT 1048 1045 CONECT 1049 1044 CONECT 1050 1044 CONECT 1051 1043 1052 1053 1054 CONECT 1052 1051 CONECT 1053 1051 CONECT 1054 1051 CONECT 1055 1043 CONECT 1056 857 CONECT 1057 856 CONECT 1058 853 1059 1065 1066 CONECT 1059 1058 1060 1063 1064 CONECT 1060 1059 1061 1062 CONECT 1061 1060 CONECT 1062 1060 CONECT 1063 1059 CONECT 1064 1059 CONECT 1065 1058 CONECT 1066 1058 CONECT 1067 853 CONECT 1068 852 CONECT 1069 852 CONECT 1070 852 MASTER 0 0 0 0 0 0 0 0 1069 1 223 7 END
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5gr9
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5huy
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5hyq
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5icy
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5icz
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5id1
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5ih2
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5iop
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5ir1
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5itf
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5ivn
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5ivz
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5ixq
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5iyv
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5lgr
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5moc
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5n8j
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5t1l
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5t1m
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5tbn
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12-mer
5th2
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5v1d
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5w4s
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5w5s
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12-mer
5w5u
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12-mer
5w6i
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PDBbind
12-mer
5w6r
RCSB PDB
PDBbind
12-mer
5w6t
RCSB PDB
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12-mer
5w6u
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5wle
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12-mer
5wxf
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12-mer
5wxo
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PDBbind
12-mer
5xup
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PDBbind
12-mer
5xwr
RCSB PDB
PDBbind
12-mer
5xxk
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PDBbind
12-mer
5y1u
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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
6k5r
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
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PDBbind
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Entry Information
PDB ID
2ncz
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Bromodomain-containing protein 4, BRD4 ET domain
Ligand Name
12-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=140.5uM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) Structure Vol. 24: pp. 1201-1208
Ligand Properties
Formula
C
6
4
H
1
2
1
N
1
7
O
1
9
Molecular Weight
1432.750
Exact Mass
1431.900
No. of atoms
221
No. of bonds
220
Polar Surface Area
631.9
LOGP Value
-5.59 (
Computed with XLOGP3
)
-2.10 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 19
No. of Hydrogen Bond Acceptors: 19
No. of Rotatable Bonds: 64
No. of Nitrogen and Oxygen Atoms: 36
No. of Rings: 0
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)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCC(=O)N)[C@H](CC)C)[C@H](O)C)CCCC[NH3+])[C@H](O)C)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CCC(=O)O)[NH3+])CCCC[NH3+])CC(C)C
InChI String
InChI=1S/C64H117N17O19/c1-11-33(6)48(77-53(88)38(68)23-26-47(86)87)59(94)72-39(20-14-17-27-65)54(89)75-43(30-32(4)5)58(93)71-40(21-15-18-28-66)56(91)78-50(35(8)13-3)61(96)81-51(36(9)82)62(97)73-41(22-16-19-29-67)57(92)80-52(37(10)83)63(98)79-49(34(7)12-2)60(95)74-42(24-25-45(69)84)55(90)76-44(64(99)100)31-46(70)85/h32-44,48-52,82-83H,11-31,65-68H2,1-10H3,(H2,69,84)(H2,70,85)(H,71,93)(H,72,94)(H,73,97)(H,74,95)(H,75,89)(H,76,90)(H,77,88)(H,78,91)(H,79,98)(H,80,92)(H,81,96)(H,86,87)(H,99,100)/p+4/t33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43-,44-,48-,49-,50-,51-,52-/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):
Q9BZ95
O60885
Entrez Gene ID
NCBI Entrez Gene ID:
54904
23476
ASD
Information of known allosteric effects of PDB entries
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