Browse entries in the PDBbind-CN Database
HEADER 2N9E_COMPLEX COMPND 2N9E_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 B 95 MET ALA ASP GLU LYS PRO LYS GLU GLY VAL LYS THR GLU SEQRES 2 B 95 ASN ASN ASP HIS ILE ASN LEU LYS VAL ALA GLY GLN ASP SEQRES 3 B 95 GLY SER VAL VAL GLN PHE LYS ILE LYS ARG HIS THR PRO SEQRES 4 B 95 LEU SER LYS LEU MET LYS ALA TYR CYS GLU ARG GLN GLY SEQRES 5 B 95 LEU SER MET ARG GLN ILE ARG PHE ARG PHE ASP GLY GLN SEQRES 6 B 95 PRO ILE ASN GLU THR ASP THR PRO ALA GLN LEU GLU MET SEQRES 7 B 95 GLU ASP GLU ASP THR ILE ASP VAL PHE GLN GLN GLN THR SEQRES 8 B 95 GLY GLY VAL TYR HET ACE A 96 194 ATOM 1 N MET B 1 -8.793 -31.853 -43.309 1.00 0.00 N ATOM 2 CA MET B 1 -9.222 -31.268 -42.050 1.00 0.00 C ATOM 3 C MET B 1 -8.136 -30.281 -41.642 1.00 0.00 C ATOM 4 O MET B 1 -6.985 -30.211 -42.133 1.00 0.00 O ATOM 5 CB MET B 1 -9.486 -32.276 -40.892 1.00 0.00 C ATOM 6 CG MET B 1 -10.415 -33.404 -41.239 1.00 0.00 C ATOM 7 SD MET B 1 -10.928 -34.546 -39.841 1.00 0.00 S ATOM 8 CE MET B 1 -11.903 -35.692 -40.826 1.00 0.00 C ATOM 9 HN3 MET B 1 -7.882 -32.336 -43.173 1.00 0.00 H ATOM 10 HN2 MET B 1 -8.686 -31.102 -44.020 1.00 0.00 H ATOM 11 HN1 MET B 1 -9.505 -32.538 -43.632 1.00 0.00 H ATOM 12 N ALA B 2 -8.640 -29.361 -40.800 1.00 0.00 N ATOM 13 CA ALA B 2 -7.846 -28.165 -40.317 1.00 0.00 C ATOM 14 C ALA B 2 -6.853 -28.527 -39.245 1.00 0.00 C ATOM 15 O ALA B 2 -7.083 -29.396 -38.398 1.00 0.00 O ATOM 16 CB ALA B 2 -8.866 -27.199 -39.744 1.00 0.00 C ATOM 17 H ALA B 2 -9.618 -29.476 -40.466 1.00 0.00 H ATOM 18 N ASP B 3 -5.654 -27.995 -39.407 1.00 0.00 N ATOM 19 CA ASP B 3 -4.527 -28.316 -38.571 1.00 0.00 C ATOM 20 C ASP B 3 -4.368 -27.335 -37.367 1.00 0.00 C ATOM 21 O ASP B 3 -3.291 -27.039 -36.824 1.00 0.00 O ATOM 22 CB ASP B 3 -3.243 -28.405 -39.431 1.00 0.00 C ATOM 23 CG ASP B 3 -2.109 -29.222 -38.859 1.00 0.00 C ATOM 24 OD1 ASP B 3 -2.358 -30.160 -38.052 1.00 0.00 O ATOM 25 OD2 ASP B 3 -0.886 -28.877 -39.148 1.00 0.00 O ATOM 26 H ASP B 3 -5.518 -27.310 -40.177 1.00 0.00 H ATOM 27 N GLU B 4 -5.497 -26.750 -36.882 1.00 0.00 N ATOM 28 CA GLU B 4 -5.589 -25.699 -35.864 1.00 0.00 C ATOM 29 C GLU B 4 -5.159 -26.116 -34.441 1.00 0.00 C ATOM 30 O GLU B 4 -5.394 -27.265 -34.048 1.00 0.00 O ATOM 31 CB GLU B 4 -7.033 -25.178 -35.813 1.00 0.00 C ATOM 32 CG GLU B 4 -7.285 -23.984 -34.828 1.00 0.00 C ATOM 33 CD GLU B 4 -6.511 -22.670 -35.094 1.00 0.00 C ATOM 34 OE1 GLU B 4 -5.300 -22.627 -35.310 1.00 0.00 O ATOM 35 OE2 GLU B 4 -7.217 -21.664 -35.022 1.00 0.00 O ATOM 36 H GLU B 4 -6.397 -27.087 -37.279 1.00 0.00 H ATOM 37 N LYS B 5 -4.515 -25.188 -33.764 1.00 0.00 N ATOM 38 CA LYS B 5 -4.032 -25.216 -32.365 1.00 0.00 C ATOM 39 C LYS B 5 -3.999 -23.790 -31.759 1.00 0.00 C ATOM 40 O LYS B 5 -3.452 -22.891 -32.382 1.00 0.00 O ATOM 41 CB LYS B 5 -2.616 -25.958 -32.279 1.00 0.00 C ATOM 42 CG LYS B 5 -2.386 -26.609 -30.912 1.00 0.00 C ATOM 43 CD LYS B 5 -1.251 -27.614 -30.817 1.00 0.00 C ATOM 44 CE LYS B 5 -1.155 -28.194 -29.439 1.00 0.00 C ATOM 45 NZ LYS B 5 -0.336 -27.336 -28.501 1.00 0.00 N ATOM 46 HZ1 LYS B 5 0.630 -27.240 -28.875 1.00 0.00 H ATOM 47 HZ2 LYS B 5 -0.774 -26.396 -28.422 1.00 0.00 H ATOM 48 HZ3 LYS B 5 -0.303 -27.784 -27.563 1.00 0.00 H ATOM 49 H LYS B 5 -4.318 -24.311 -34.287 1.00 0.00 H ATOM 50 N PRO B 6 -4.598 -23.563 -30.598 1.00 0.00 N ATOM 51 CA PRO B 6 -4.238 -22.318 -29.803 1.00 0.00 C ATOM 52 C PRO B 6 -2.792 -22.159 -29.483 1.00 0.00 C ATOM 53 O PRO B 6 -2.044 -23.145 -29.258 1.00 0.00 O ATOM 54 CB PRO B 6 -5.048 -22.486 -28.483 1.00 0.00 C ATOM 55 CG PRO B 6 -6.209 -23.398 -28.808 1.00 0.00 C ATOM 56 CD PRO B 6 -5.597 -24.289 -29.810 1.00 0.00 C ATOM 57 N LYS B 7 -2.328 -20.885 -29.458 1.00 0.00 N ATOM 58 CA LYS B 7 -0.930 -20.441 -29.217 1.00 0.00 C ATOM 59 C LYS B 7 -0.787 -19.721 -27.823 1.00 0.00 C ATOM 60 O LYS B 7 -1.594 -18.831 -27.481 1.00 0.00 O ATOM 61 CB LYS B 7 -0.407 -19.588 -30.372 1.00 0.00 C ATOM 62 CG LYS B 7 1.112 -19.662 -30.371 1.00 0.00 C ATOM 63 CD LYS B 7 1.616 -18.800 -31.523 1.00 0.00 C ATOM 64 CE LYS B 7 3.153 -18.843 -31.405 1.00 0.00 C ATOM 65 NZ LYS B 7 3.751 -17.989 -32.540 1.00 0.00 N ATOM 66 HZ1 LYS B 7 3.453 -18.377 -33.458 1.00 0.00 H ATOM 67 HZ2 LYS B 7 3.414 -17.009 -32.450 1.00 0.00 H ATOM 68 HZ3 LYS B 7 4.789 -18.007 -32.476 1.00 0.00 H ATOM 69 H LYS B 7 -3.028 -20.135 -29.626 1.00 0.00 H ATOM 70 N GLU B 8 0.302 -20.047 -27.095 1.00 0.00 N ATOM 71 CA GLU B 8 0.395 -19.546 -25.696 1.00 0.00 C ATOM 72 C GLU B 8 0.622 -18.013 -25.595 1.00 0.00 C ATOM 73 O GLU B 8 1.389 -17.427 -26.336 1.00 0.00 O ATOM 74 CB GLU B 8 1.640 -20.246 -25.070 1.00 0.00 C ATOM 75 CG GLU B 8 2.098 -19.994 -23.604 1.00 0.00 C ATOM 76 CD GLU B 8 3.342 -20.917 -23.370 1.00 0.00 C ATOM 77 OE1 GLU B 8 4.262 -20.941 -24.230 1.00 0.00 O ATOM 78 OE2 GLU B 8 3.336 -21.678 -22.353 1.00 0.00 O ATOM 79 H GLU B 8 1.058 -20.634 -27.502 1.00 0.00 H ATOM 80 N GLY B 9 -0.025 -17.329 -24.636 1.00 0.00 N ATOM 81 CA GLY B 9 -0.053 -15.860 -24.527 1.00 0.00 C ATOM 82 C GLY B 9 1.274 -15.163 -24.079 1.00 0.00 C ATOM 83 O GLY B 9 1.238 -14.114 -23.469 1.00 0.00 O ATOM 84 H GLY B 9 -0.543 -17.876 -23.919 1.00 0.00 H ATOM 85 N VAL B 10 2.415 -15.798 -24.249 1.00 0.00 N ATOM 86 CA VAL B 10 3.824 -15.270 -24.026 1.00 0.00 C ATOM 87 C VAL B 10 4.566 -15.030 -25.334 1.00 0.00 C ATOM 88 O VAL B 10 4.506 -15.767 -26.328 1.00 0.00 O ATOM 89 CB VAL B 10 4.543 -16.296 -23.180 1.00 0.00 C ATOM 90 CG1 VAL B 10 5.935 -15.912 -22.756 1.00 0.00 C ATOM 91 CG2 VAL B 10 3.753 -16.645 -21.875 1.00 0.00 C ATOM 92 H VAL B 10 2.344 -16.783 -24.576 1.00 0.00 H ATOM 93 N LYS B 11 5.365 -13.948 -25.361 1.00 0.00 N ATOM 94 CA LYS B 11 6.276 -13.653 -26.469 1.00 0.00 C ATOM 95 C LYS B 11 7.642 -13.198 -25.930 1.00 0.00 C ATOM 96 O LYS B 11 7.911 -12.008 -25.762 1.00 0.00 O ATOM 97 CB LYS B 11 5.532 -12.572 -27.418 1.00 0.00 C ATOM 98 CG LYS B 11 6.202 -12.621 -28.862 1.00 0.00 C ATOM 99 CD LYS B 11 5.300 -11.794 -29.744 1.00 0.00 C ATOM 100 CE LYS B 11 5.730 -12.145 -31.200 1.00 0.00 C ATOM 101 NZ LYS B 11 5.641 -10.998 -32.133 1.00 0.00 N ATOM 102 HZ1 LYS B 11 4.659 -10.658 -32.170 1.00 0.00 H ATOM 103 HZ2 LYS B 11 6.261 -10.233 -31.800 1.00 0.00 H ATOM 104 HZ3 LYS B 11 5.941 -11.300 -33.082 1.00 0.00 H ATOM 105 H LYS B 11 5.334 -13.290 -24.557 1.00 0.00 H ATOM 106 N THR B 12 8.513 -14.206 -25.619 1.00 0.00 N ATOM 107 CA THR B 12 9.840 -13.947 -25.007 1.00 0.00 C ATOM 108 C THR B 12 10.865 -13.295 -25.950 1.00 0.00 C ATOM 109 O THR B 12 11.711 -12.596 -25.402 1.00 0.00 O ATOM 110 CB THR B 12 10.480 -15.253 -24.475 1.00 0.00 C ATOM 111 OG1 THR B 12 10.398 -16.377 -25.332 1.00 0.00 O ATOM 112 CG2 THR B 12 9.863 -15.797 -23.180 1.00 0.00 C ATOM 113 HG1 THR B 12 10.856 -16.173 -26.186 1.00 0.00 H ATOM 114 H THR B 12 8.236 -15.188 -25.818 1.00 0.00 H ATOM 115 N GLU B 13 10.783 -13.411 -27.306 1.00 0.00 N ATOM 116 CA GLU B 13 11.782 -12.851 -28.137 1.00 0.00 C ATOM 117 C GLU B 13 11.428 -11.353 -28.513 1.00 0.00 C ATOM 118 O GLU B 13 12.005 -10.873 -29.441 1.00 0.00 O ATOM 119 CB GLU B 13 12.121 -13.807 -29.391 1.00 0.00 C ATOM 120 CG GLU B 13 12.758 -15.198 -29.156 1.00 0.00 C ATOM 121 CD GLU B 13 11.840 -16.008 -28.260 1.00 0.00 C ATOM 122 OE1 GLU B 13 10.718 -16.216 -28.635 1.00 0.00 O ATOM 123 OE2 GLU B 13 12.272 -16.485 -27.193 1.00 0.00 O ATOM 124 H GLU B 13 9.980 -13.915 -27.733 1.00 0.00 H ATOM 125 N ASN B 14 10.513 -10.620 -27.844 1.00 0.00 N ATOM 126 CA ASN B 14 10.488 -9.162 -27.878 1.00 0.00 C ATOM 127 C ASN B 14 11.624 -8.341 -27.246 1.00 0.00 C ATOM 128 O ASN B 14 12.298 -8.819 -26.312 1.00 0.00 O ATOM 129 CB ASN B 14 9.207 -8.684 -27.188 1.00 0.00 C ATOM 130 CG ASN B 14 7.943 -9.142 -27.909 1.00 0.00 C ATOM 131 OD1 ASN B 14 7.738 -9.043 -29.109 1.00 0.00 O ATOM 132 ND2 ASN B 14 7.038 -9.595 -27.077 1.00 0.00 N ATOM 133 HD22 ASN B 14 7.253 -9.664 -26.062 1.00 0.00 H ATOM 134 HD21 ASN B 14 6.105 -9.886 -27.432 1.00 0.00 H ATOM 135 H ASN B 14 9.794 -11.117 -27.280 1.00 0.00 H ATOM 136 N ASN B 15 11.850 -7.103 -27.659 1.00 0.00 N ATOM 137 CA ASN B 15 12.707 -6.099 -26.991 1.00 0.00 C ATOM 138 C ASN B 15 11.969 -4.762 -26.927 1.00 0.00 C ATOM 139 O ASN B 15 10.945 -4.562 -27.633 1.00 0.00 O ATOM 140 CB ASN B 15 14.058 -5.953 -27.808 1.00 0.00 C ATOM 141 CG ASN B 15 15.231 -5.692 -26.916 1.00 0.00 C ATOM 142 OD1 ASN B 15 15.158 -5.112 -25.855 1.00 0.00 O ATOM 143 ND2 ASN B 15 16.425 -6.235 -27.200 1.00 0.00 N ATOM 144 HD22 ASN B 15 16.563 -6.749 -28.094 1.00 0.00 H ATOM 145 HD21 ASN B 15 17.212 -6.142 -26.527 1.00 0.00 H ATOM 146 H ASN B 15 11.379 -6.808 -28.538 1.00 0.00 H ATOM 147 N ASP B 16 12.478 -3.835 -26.101 1.00 0.00 N ATOM 148 CA ASP B 16 12.057 -2.427 -26.078 1.00 0.00 C ATOM 149 C ASP B 16 12.603 -1.542 -27.249 1.00 0.00 C ATOM 150 O ASP B 16 13.802 -1.599 -27.510 1.00 0.00 O ATOM 151 CB ASP B 16 12.371 -1.831 -24.692 1.00 0.00 C ATOM 152 CG ASP B 16 12.303 -2.855 -23.567 1.00 0.00 C ATOM 153 OD1 ASP B 16 11.246 -3.550 -23.453 1.00 0.00 O ATOM 154 OD2 ASP B 16 13.231 -2.953 -22.717 1.00 0.00 O ATOM 155 H ASP B 16 13.218 -4.132 -25.434 1.00 0.00 H ATOM 156 N HIS B 17 11.759 -0.717 -27.845 1.00 0.00 N ATOM 157 CA HIS B 17 12.152 0.436 -28.795 1.00 0.00 C ATOM 158 C HIS B 17 12.061 1.876 -28.182 1.00 0.00 C ATOM 159 O HIS B 17 11.195 2.141 -27.335 1.00 0.00 O ATOM 160 CB HIS B 17 11.370 0.380 -30.143 1.00 0.00 C ATOM 161 CG HIS B 17 11.819 -0.788 -31.013 1.00 0.00 C ATOM 162 ND1 HIS B 17 11.109 -1.981 -31.178 1.00 0.00 N ATOM 163 CD2 HIS B 17 13.044 -0.978 -31.595 1.00 0.00 C ATOM 164 CE1 HIS B 17 11.792 -2.739 -32.023 1.00 0.00 C ATOM 165 NE2 HIS B 17 13.008 -2.223 -32.177 1.00 0.00 N ATOM 166 H HIS B 17 10.745 -0.856 -27.659 1.00 0.00 H ATOM 167 N ILE B 18 12.993 2.730 -28.646 1.00 0.00 N ATOM 168 CA ILE B 18 12.995 4.169 -28.246 1.00 0.00 C ATOM 169 C ILE B 18 13.213 5.145 -29.394 1.00 0.00 C ATOM 170 O ILE B 18 13.875 4.699 -30.347 1.00 0.00 O ATOM 171 CB ILE B 18 14.034 4.364 -27.186 1.00 0.00 C ATOM 172 CG1 ILE B 18 13.930 5.715 -26.509 1.00 0.00 C ATOM 173 CG2 ILE B 18 15.455 3.987 -27.654 1.00 0.00 C ATOM 174 CD1 ILE B 18 14.471 5.635 -25.104 1.00 0.00 C ATOM 175 H ILE B 18 13.726 2.381 -29.296 1.00 0.00 H ATOM 176 N ASN B 19 12.628 6.321 -29.439 1.00 0.00 N ATOM 177 CA ASN B 19 12.714 7.237 -30.498 1.00 0.00 C ATOM 178 C ASN B 19 13.737 8.368 -30.119 1.00 0.00 C ATOM 179 O ASN B 19 13.447 9.100 -29.167 1.00 0.00 O ATOM 180 CB ASN B 19 11.355 7.823 -30.672 1.00 0.00 C ATOM 181 CG ASN B 19 10.324 6.836 -31.231 1.00 0.00 C ATOM 182 OD1 ASN B 19 10.304 6.630 -32.426 1.00 0.00 O ATOM 183 ND2 ASN B 19 9.446 6.382 -30.372 1.00 0.00 N ATOM 184 HD22 ASN B 19 9.541 6.609 -29.362 1.00 0.00 H ATOM 185 HD21 ASN B 19 8.653 5.794 -30.700 1.00 0.00 H ATOM 186 H ASN B 19 12.051 6.596 -28.618 1.00 0.00 H ATOM 187 N LEU B 20 14.921 8.437 -30.784 1.00 0.00 N ATOM 188 CA LEU B 20 15.891 9.541 -30.592 1.00 0.00 C ATOM 189 C LEU B 20 16.155 10.386 -31.898 1.00 0.00 C ATOM 190 O LEU B 20 16.402 9.808 -32.975 1.00 0.00 O ATOM 191 CB LEU B 20 17.221 8.926 -30.085 1.00 0.00 C ATOM 192 CG LEU B 20 17.017 8.350 -28.700 1.00 0.00 C ATOM 193 CD1 LEU B 20 18.329 7.809 -28.207 1.00 0.00 C ATOM 194 CD2 LEU B 20 16.678 9.428 -27.632 1.00 0.00 C ATOM 195 H LEU B 20 15.157 7.681 -31.458 1.00 0.00 H ATOM 196 N LYS B 21 16.251 11.703 -31.710 1.00 0.00 N ATOM 197 CA LYS B 21 16.772 12.704 -32.668 1.00 0.00 C ATOM 198 C LYS B 21 18.274 12.948 -32.520 1.00 0.00 C ATOM 199 O LYS B 21 18.840 12.940 -31.412 1.00 0.00 O ATOM 200 CB LYS B 21 16.031 14.036 -32.518 1.00 0.00 C ATOM 201 CG LYS B 21 14.654 14.272 -33.041 1.00 0.00 C ATOM 202 CD LYS B 21 14.422 14.371 -34.583 1.00 0.00 C ATOM 203 CE LYS B 21 13.138 15.106 -35.024 1.00 0.00 C ATOM 204 NZ LYS B 21 11.930 14.671 -34.291 1.00 0.00 N ATOM 205 HZ1 LYS B 21 11.778 13.654 -34.448 1.00 0.00 H ATOM 206 HZ2 LYS B 21 12.059 14.850 -33.275 1.00 0.00 H ATOM 207 HZ3 LYS B 21 11.106 15.204 -34.636 1.00 0.00 H ATOM 208 H LYS B 21 15.925 12.066 -30.792 1.00 0.00 H ATOM 209 N VAL B 22 18.904 13.493 -33.593 1.00 0.00 N ATOM 210 CA VAL B 22 20.222 14.080 -33.666 1.00 0.00 C ATOM 211 C VAL B 22 20.163 15.321 -34.516 1.00 0.00 C ATOM 212 O VAL B 22 19.736 15.319 -35.671 1.00 0.00 O ATOM 213 CB VAL B 22 21.274 13.067 -34.247 1.00 0.00 C ATOM 214 CG1 VAL B 22 22.712 13.579 -34.179 1.00 0.00 C ATOM 215 CG2 VAL B 22 21.306 11.717 -33.454 1.00 0.00 C ATOM 216 H VAL B 22 18.365 13.487 -34.482 1.00 0.00 H ATOM 217 N ALA B 23 20.486 16.379 -33.817 1.00 0.00 N ATOM 218 CA ALA B 23 20.167 17.746 -34.170 1.00 0.00 C ATOM 219 C ALA B 23 21.340 18.650 -34.022 1.00 0.00 C ATOM 220 O ALA B 23 21.996 18.780 -32.973 1.00 0.00 O ATOM 221 CB ALA B 23 19.054 18.337 -33.293 1.00 0.00 C ATOM 222 H ALA B 23 21.016 16.225 -32.935 1.00 0.00 H ATOM 223 N GLY B 24 21.599 19.347 -35.137 1.00 0.00 N ATOM 224 CA GLY B 24 22.548 20.426 -35.300 1.00 0.00 C ATOM 225 C GLY B 24 21.999 21.845 -35.092 1.00 0.00 C ATOM 226 O GLY B 24 20.826 22.132 -35.012 1.00 0.00 O ATOM 227 H GLY B 24 21.055 19.081 -35.982 1.00 0.00 H ATOM 228 N GLN B 25 22.891 22.804 -34.918 1.00 0.00 N ATOM 229 CA GLN B 25 22.543 24.161 -34.587 1.00 0.00 C ATOM 230 C GLN B 25 22.346 25.057 -35.859 1.00 0.00 C ATOM 231 O GLN B 25 21.808 26.148 -35.685 1.00 0.00 O ATOM 232 CB GLN B 25 23.612 24.882 -33.742 1.00 0.00 C ATOM 233 CG GLN B 25 24.050 24.077 -32.530 1.00 0.00 C ATOM 234 CD GLN B 25 22.909 23.476 -31.798 1.00 0.00 C ATOM 235 OE1 GLN B 25 21.999 24.134 -31.267 1.00 0.00 O ATOM 236 NE2 GLN B 25 22.962 22.261 -31.365 1.00 0.00 N ATOM 237 HE22 GLN B 25 23.683 21.608 -31.734 1.00 0.00 H ATOM 238 HE21 GLN B 25 22.284 21.935 -30.647 1.00 0.00 H ATOM 239 H GLN B 25 23.898 22.566 -35.026 1.00 0.00 H ATOM 240 N ASP B 26 22.649 24.549 -37.076 1.00 0.00 N ATOM 241 CA ASP B 26 21.969 24.902 -38.372 1.00 0.00 C ATOM 242 C ASP B 26 20.517 24.445 -38.550 1.00 0.00 C ATOM 243 O ASP B 26 19.975 24.535 -39.681 1.00 0.00 O ATOM 244 CB ASP B 26 22.810 24.453 -39.563 1.00 0.00 C ATOM 245 CG ASP B 26 22.780 22.997 -39.803 1.00 0.00 C ATOM 246 OD1 ASP B 26 22.480 22.221 -38.859 1.00 0.00 O ATOM 247 OD2 ASP B 26 23.302 22.601 -40.902 1.00 0.00 O ATOM 248 H ASP B 26 23.420 23.853 -37.120 1.00 0.00 H ATOM 249 N GLY B 27 19.921 23.785 -37.516 1.00 0.00 N ATOM 250 CA GLY B 27 18.541 23.305 -37.502 1.00 0.00 C ATOM 251 C GLY B 27 18.304 22.053 -38.357 1.00 0.00 C ATOM 252 O GLY B 27 17.140 21.717 -38.564 1.00 0.00 O ATOM 253 H GLY B 27 20.496 23.609 -36.668 1.00 0.00 H ATOM 254 N SER B 28 19.297 21.362 -38.807 1.00 0.00 N ATOM 255 CA SER B 28 19.428 20.135 -39.522 1.00 0.00 C ATOM 256 C SER B 28 19.277 18.903 -38.571 1.00 0.00 C ATOM 257 O SER B 28 19.657 19.024 -37.414 1.00 0.00 O ATOM 258 CB SER B 28 20.803 19.979 -40.335 1.00 0.00 C ATOM 259 OG SER B 28 21.832 19.853 -39.394 1.00 0.00 O ATOM 260 HG SER B 28 21.856 20.661 -38.822 1.00 0.00 H ATOM 261 H SER B 28 20.216 21.803 -38.600 1.00 0.00 H ATOM 262 N VAL B 29 18.464 17.824 -38.943 1.00 0.00 N ATOM 263 CA VAL B 29 17.810 16.869 -38.005 1.00 0.00 C ATOM 264 C VAL B 29 17.693 15.521 -38.726 1.00 0.00 C ATOM 265 O VAL B 29 17.436 15.490 -39.921 1.00 0.00 O ATOM 266 CB VAL B 29 16.454 17.319 -37.524 1.00 0.00 C ATOM 267 CG1 VAL B 29 16.536 18.389 -36.401 1.00 0.00 C ATOM 268 CG2 VAL B 29 15.344 17.594 -38.557 1.00 0.00 C ATOM 269 H VAL B 29 18.304 17.677 -39.960 1.00 0.00 H ATOM 270 N VAL B 30 17.758 14.381 -38.005 1.00 0.00 N ATOM 271 CA VAL B 30 17.283 13.024 -38.352 1.00 0.00 C ATOM 272 C VAL B 30 16.515 12.330 -37.168 1.00 0.00 C ATOM 273 O VAL B 30 17.091 12.297 -36.134 1.00 0.00 O ATOM 274 CB VAL B 30 18.409 12.067 -38.801 1.00 0.00 C ATOM 275 CG1 VAL B 30 17.732 10.749 -39.106 1.00 0.00 C ATOM 276 CG2 VAL B 30 19.023 12.595 -40.073 1.00 0.00 C ATOM 277 H VAL B 30 18.207 14.470 -37.071 1.00 0.00 H ATOM 278 N GLN B 31 15.264 11.889 -37.342 1.00 0.00 N ATOM 279 CA GLN B 31 14.538 11.013 -36.441 1.00 0.00 C ATOM 280 C GLN B 31 15.079 9.565 -36.586 1.00 0.00 C ATOM 281 O GLN B 31 15.220 9.133 -37.745 1.00 0.00 O ATOM 282 CB GLN B 31 13.048 11.015 -36.762 1.00 0.00 C ATOM 283 CG GLN B 31 12.200 10.211 -35.720 1.00 0.00 C ATOM 284 CD GLN B 31 12.358 10.717 -34.325 1.00 0.00 C ATOM 285 OE1 GLN B 31 12.246 11.893 -34.051 1.00 0.00 O ATOM 286 NE2 GLN B 31 12.822 9.975 -33.362 1.00 0.00 N ATOM 287 HE22 GLN B 31 12.951 8.953 -33.509 1.00 0.00 H ATOM 288 HE21 GLN B 31 13.064 10.403 -32.446 1.00 0.00 H ATOM 289 H GLN B 31 14.767 12.202 -38.200 1.00 0.00 H ATOM 290 N PHE B 32 15.205 8.795 -35.531 1.00 0.00 N ATOM 291 CA PHE B 32 15.599 7.321 -35.525 1.00 0.00 C ATOM 292 C PHE B 32 14.759 6.651 -34.391 1.00 0.00 C ATOM 293 O PHE B 32 14.399 7.253 -33.354 1.00 0.00 O ATOM 294 CB PHE B 32 17.035 7.162 -35.062 1.00 0.00 C ATOM 295 CG PHE B 32 18.214 7.774 -35.759 1.00 0.00 C ATOM 296 CD1 PHE B 32 18.522 9.083 -35.497 1.00 0.00 C ATOM 297 CD2 PHE B 32 18.852 7.062 -36.752 1.00 0.00 C ATOM 298 CE1 PHE B 32 19.631 9.699 -36.064 1.00 0.00 C ATOM 299 CE2 PHE B 32 19.912 7.707 -37.375 1.00 0.00 C ATOM 300 CZ PHE B 32 20.305 8.896 -37.006 1.00 0.00 C ATOM 301 H PHE B 32 15.018 9.233 -34.607 1.00 0.00 H ATOM 302 N LYS B 33 14.643 5.348 -34.633 1.00 0.00 N ATOM 303 CA LYS B 33 14.017 4.381 -33.719 1.00 0.00 C ATOM 304 C LYS B 33 14.737 3.023 -33.629 1.00 0.00 C ATOM 305 O LYS B 33 15.042 2.318 -34.579 1.00 0.00 O ATOM 306 CB LYS B 33 12.526 4.175 -34.250 1.00 0.00 C ATOM 307 CG LYS B 33 11.730 3.272 -33.376 1.00 0.00 C ATOM 308 CD LYS B 33 10.295 3.075 -34.008 1.00 0.00 C ATOM 309 CE LYS B 33 9.544 1.815 -33.417 1.00 0.00 C ATOM 310 NZ LYS B 33 8.398 1.362 -34.209 1.00 0.00 N ATOM 311 HZ1 LYS B 33 7.698 2.128 -34.274 1.00 0.00 H ATOM 312 HZ2 LYS B 33 8.719 1.103 -35.164 1.00 0.00 H ATOM 313 HZ3 LYS B 33 7.966 0.534 -33.750 1.00 0.00 H ATOM 314 H LYS B 33 15.022 4.988 -35.532 1.00 0.00 H ATOM 315 N ILE B 34 15.243 2.832 -32.450 1.00 0.00 N ATOM 316 CA ILE B 34 16.344 1.854 -32.110 1.00 0.00 C ATOM 317 C ILE B 34 15.980 1.028 -30.867 1.00 0.00 C ATOM 318 O ILE B 34 15.167 1.441 -30.051 1.00 0.00 O ATOM 319 CB ILE B 34 17.686 2.566 -31.927 1.00 0.00 C ATOM 320 CG1 ILE B 34 17.764 3.636 -30.808 1.00 0.00 C ATOM 321 CG2 ILE B 34 18.012 3.366 -33.285 1.00 0.00 C ATOM 322 CD1 ILE B 34 19.251 3.610 -30.306 1.00 0.00 C ATOM 323 H ILE B 34 14.857 3.402 -31.670 1.00 0.00 H ATOM 324 N LYS B 35 16.585 -0.163 -30.737 1.00 0.00 N ATOM 325 CA LYS B 35 16.318 -0.996 -29.532 1.00 0.00 C ATOM 326 C LYS B 35 16.984 -0.396 -28.269 1.00 0.00 C ATOM 327 O LYS B 35 18.020 0.339 -28.480 1.00 0.00 O ATOM 328 CB LYS B 35 16.739 -2.447 -29.795 1.00 0.00 C ATOM 329 CG LYS B 35 15.823 -3.298 -30.726 1.00 0.00 C ATOM 330 CD LYS B 35 16.417 -4.673 -31.161 1.00 0.00 C ATOM 331 CE LYS B 35 15.466 -5.634 -31.868 1.00 0.00 C ATOM 332 NZ LYS B 35 16.144 -6.893 -32.192 1.00 0.00 N ATOM 333 HZ1 LYS B 35 16.952 -6.699 -32.817 1.00 0.00 H ATOM 334 HZ2 LYS B 35 16.482 -7.339 -31.315 1.00 0.00 H ATOM 335 HZ3 LYS B 35 15.477 -7.531 -32.672 1.00 0.00 H ATOM 336 H LYS B 35 17.236 -0.502 -31.473 1.00 0.00 H ATOM 337 N ARG B 36 16.560 -0.554 -26.978 1.00 0.00 N ATOM 338 CA ARG B 36 17.094 0.270 -25.871 1.00 0.00 C ATOM 339 C ARG B 36 18.609 0.052 -25.556 1.00 0.00 C ATOM 340 O ARG B 36 19.198 0.905 -24.867 1.00 0.00 O ATOM 341 CB ARG B 36 16.142 -0.017 -24.686 1.00 0.00 C ATOM 342 CG ARG B 36 16.110 1.068 -23.590 1.00 0.00 C ATOM 343 CD ARG B 36 15.093 0.607 -22.557 1.00 0.00 C ATOM 344 NE ARG B 36 15.730 -0.329 -21.558 1.00 0.00 N ATOM 345 CZ ARG B 36 16.463 0.081 -20.574 1.00 0.00 C ATOM 346 NH1 ARG B 36 16.573 1.342 -20.237 1.00 0.00 N ATOM 347 NH2 ARG B 36 17.075 -0.741 -19.739 1.00 0.00 N ATOM 348 HE ARG B 36 15.572 -1.351 -21.666 1.00 0.00 H ATOM 349 HH12 ARG B 36 17.177 1.615 -19.436 1.00 0.00 H ATOM 350 HH11 ARG B 36 16.056 2.070 -20.770 1.00 0.00 H ATOM 351 HH22 ARG B 36 17.653 -0.359 -18.964 1.00 0.00 H ATOM 352 HH21 ARG B 36 16.978 -1.770 -19.858 1.00 0.00 H ATOM 353 H ARG B 36 15.841 -1.275 -26.768 1.00 0.00 H ATOM 354 N HIS B 37 19.222 -0.961 -26.059 1.00 0.00 N ATOM 355 CA HIS B 37 20.676 -1.202 -25.994 1.00 0.00 C ATOM 356 C HIS B 37 21.407 -0.697 -27.254 1.00 0.00 C ATOM 357 O HIS B 37 22.651 -0.761 -27.229 1.00 0.00 O ATOM 358 CB HIS B 37 20.944 -2.742 -25.682 1.00 0.00 C ATOM 359 CG HIS B 37 20.528 -3.698 -26.802 1.00 0.00 C ATOM 360 ND1 HIS B 37 19.263 -3.672 -27.405 1.00 0.00 N ATOM 361 CD2 HIS B 37 21.304 -4.707 -27.227 1.00 0.00 C ATOM 362 CE1 HIS B 37 19.282 -4.799 -28.125 1.00 0.00 C ATOM 363 NE2 HIS B 37 20.500 -5.439 -28.095 1.00 0.00 N ATOM 364 H HIS B 37 18.644 -1.670 -26.553 1.00 0.00 H ATOM 365 N THR B 38 20.741 -0.221 -28.323 1.00 0.00 N ATOM 366 CA THR B 38 21.509 -0.060 -29.573 1.00 0.00 C ATOM 367 C THR B 38 22.430 1.106 -29.456 1.00 0.00 C ATOM 368 O THR B 38 21.940 2.168 -29.003 1.00 0.00 O ATOM 369 CB THR B 38 20.640 0.103 -30.792 1.00 0.00 C ATOM 370 OG1 THR B 38 19.783 -1.006 -31.065 1.00 0.00 O ATOM 371 CG2 THR B 38 21.285 0.265 -32.120 1.00 0.00 C ATOM 372 HG1 THR B 38 19.250 -0.817 -31.878 1.00 0.00 H ATOM 373 H THR B 38 19.731 0.022 -28.270 1.00 0.00 H ATOM 374 N PRO B 39 23.751 1.081 -29.865 1.00 0.00 N ATOM 375 CA PRO B 39 24.667 2.157 -29.658 1.00 0.00 C ATOM 376 C PRO B 39 24.311 3.414 -30.372 1.00 0.00 C ATOM 377 O PRO B 39 24.103 3.501 -31.560 1.00 0.00 O ATOM 378 CB PRO B 39 26.026 1.497 -29.954 1.00 0.00 C ATOM 379 CG PRO B 39 25.833 0.020 -29.620 1.00 0.00 C ATOM 380 CD PRO B 39 24.419 -0.136 -30.121 1.00 0.00 C ATOM 381 N LEU B 40 24.492 4.508 -29.603 1.00 0.00 N ATOM 382 CA LEU B 40 24.225 5.840 -30.211 1.00 0.00 C ATOM 383 C LEU B 40 25.125 6.272 -31.344 1.00 0.00 C ATOM 384 O LEU B 40 24.779 7.018 -32.305 1.00 0.00 O ATOM 385 CB LEU B 40 24.169 6.872 -29.092 1.00 0.00 C ATOM 386 CG LEU B 40 23.065 6.536 -28.047 1.00 0.00 C ATOM 387 CD1 LEU B 40 23.303 7.389 -26.827 1.00 0.00 C ATOM 388 CD2 LEU B 40 21.668 6.697 -28.434 1.00 0.00 C ATOM 389 H LEU B 40 24.808 4.423 -28.616 1.00 0.00 H ATOM 390 N SER B 41 26.361 5.667 -31.385 1.00 0.00 N ATOM 391 CA SER B 41 27.294 5.982 -32.461 1.00 0.00 C ATOM 392 C SER B 41 26.828 5.572 -33.838 1.00 0.00 C ATOM 393 O SER B 41 27.191 6.114 -34.885 1.00 0.00 O ATOM 394 CB SER B 41 28.592 5.194 -32.186 1.00 0.00 C ATOM 395 OG SER B 41 28.375 3.833 -32.114 1.00 0.00 O ATOM 396 HG SER B 41 29.233 3.372 -31.937 1.00 0.00 H ATOM 397 H SER B 41 26.630 4.984 -30.648 1.00 0.00 H ATOM 398 N LYS B 42 25.907 4.550 -33.920 1.00 0.00 N ATOM 399 CA LYS B 42 25.383 4.169 -35.240 1.00 0.00 C ATOM 400 C LYS B 42 24.480 5.290 -35.844 1.00 0.00 C ATOM 401 O LYS B 42 24.456 5.519 -37.048 1.00 0.00 O ATOM 402 CB LYS B 42 24.679 2.837 -35.143 1.00 0.00 C ATOM 403 CG LYS B 42 25.578 1.635 -34.754 1.00 0.00 C ATOM 404 CD LYS B 42 24.852 0.328 -34.797 1.00 0.00 C ATOM 405 CE LYS B 42 24.898 -0.211 -36.174 1.00 0.00 C ATOM 406 NZ LYS B 42 24.569 -1.703 -36.058 1.00 0.00 N ATOM 407 HZ1 LYS B 42 25.274 -2.166 -35.450 1.00 0.00 H ATOM 408 HZ2 LYS B 42 23.623 -1.817 -35.642 1.00 0.00 H ATOM 409 HZ3 LYS B 42 24.587 -2.135 -37.004 1.00 0.00 H ATOM 410 H LYS B 42 25.588 4.056 -33.062 1.00 0.00 H ATOM 411 N LEU B 43 23.833 6.052 -34.982 1.00 0.00 N ATOM 412 CA LEU B 43 23.035 7.199 -35.319 1.00 0.00 C ATOM 413 C LEU B 43 23.878 8.457 -35.664 1.00 0.00 C ATOM 414 O LEU B 43 23.618 9.243 -36.604 1.00 0.00 O ATOM 415 CB LEU B 43 22.114 7.525 -34.144 1.00 0.00 C ATOM 416 CG LEU B 43 20.973 6.550 -33.838 1.00 0.00 C ATOM 417 CD1 LEU B 43 21.513 5.197 -33.459 1.00 0.00 C ATOM 418 CD2 LEU B 43 20.088 7.095 -32.710 1.00 0.00 C ATOM 419 H LEU B 43 23.907 5.802 -33.975 1.00 0.00 H ATOM 420 N MET B 44 24.953 8.634 -34.883 1.00 0.00 N ATOM 421 CA MET B 44 25.848 9.796 -35.013 1.00 0.00 C ATOM 422 C MET B 44 26.918 9.741 -36.137 1.00 0.00 C ATOM 423 O MET B 44 27.255 10.750 -36.760 1.00 0.00 O ATOM 424 CB MET B 44 26.460 10.068 -33.672 1.00 0.00 C ATOM 425 CG MET B 44 25.481 10.458 -32.559 1.00 0.00 C ATOM 426 SD MET B 44 26.241 10.886 -31.004 1.00 0.00 S ATOM 427 CE MET B 44 27.345 9.418 -30.683 1.00 0.00 C ATOM 428 H MET B 44 25.164 7.921 -34.155 1.00 0.00 H ATOM 429 N LYS B 45 27.361 8.527 -36.510 1.00 0.00 N ATOM 430 CA LYS B 45 28.048 8.284 -37.789 1.00 0.00 C ATOM 431 C LYS B 45 27.066 8.664 -38.904 1.00 0.00 C ATOM 432 O LYS B 45 27.458 9.398 -39.805 1.00 0.00 O ATOM 433 CB LYS B 45 28.740 6.892 -37.927 1.00 0.00 C ATOM 434 CG LYS B 45 29.787 6.626 -36.818 1.00 0.00 C ATOM 435 CD LYS B 45 30.166 5.171 -36.926 1.00 0.00 C ATOM 436 CE LYS B 45 31.362 4.797 -36.051 1.00 0.00 C ATOM 437 NZ LYS B 45 31.903 3.396 -36.313 1.00 0.00 N ATOM 438 HZ1 LYS B 45 31.155 2.697 -36.129 1.00 0.00 H ATOM 439 HZ2 LYS B 45 32.211 3.324 -37.304 1.00 0.00 H ATOM 440 HZ3 LYS B 45 32.711 3.214 -35.684 1.00 0.00 H ATOM 441 H LYS B 45 27.211 7.724 -35.866 1.00 0.00 H ATOM 442 N ALA B 46 25.825 8.125 -38.921 1.00 0.00 N ATOM 443 CA ALA B 46 24.922 8.419 -40.134 1.00 0.00 C ATOM 444 C ALA B 46 24.535 9.899 -40.242 1.00 0.00 C ATOM 445 O ALA B 46 24.430 10.470 -41.321 1.00 0.00 O ATOM 446 CB ALA B 46 23.726 7.577 -40.093 1.00 0.00 C ATOM 447 H ALA B 46 25.490 7.529 -38.137 1.00 0.00 H ATOM 448 N TYR B 47 24.392 10.624 -39.135 1.00 0.00 N ATOM 449 CA TYR B 47 24.147 12.052 -39.159 1.00 0.00 C ATOM 450 C TYR B 47 25.317 12.813 -39.850 1.00 0.00 C ATOM 451 O TYR B 47 25.108 13.490 -40.851 1.00 0.00 O ATOM 452 CB TYR B 47 23.911 12.563 -37.726 1.00 0.00 C ATOM 453 CG TYR B 47 23.681 14.033 -37.655 1.00 0.00 C ATOM 454 CD1 TYR B 47 22.432 14.554 -37.849 1.00 0.00 C ATOM 455 CD2 TYR B 47 24.837 14.882 -37.340 1.00 0.00 C ATOM 456 CE1 TYR B 47 22.288 15.943 -37.812 1.00 0.00 C ATOM 457 CE2 TYR B 47 24.633 16.233 -37.394 1.00 0.00 C ATOM 458 CZ TYR B 47 23.357 16.837 -37.598 1.00 0.00 C ATOM 459 OH TYR B 47 23.272 18.196 -37.709 1.00 0.00 O ATOM 460 HH TYR B 47 22.327 18.456 -37.846 1.00 0.00 H ATOM 461 H TYR B 47 24.459 10.145 -38.214 1.00 0.00 H ATOM 462 N CYS B 48 26.527 12.465 -39.331 1.00 0.00 N ATOM 463 CA CYS B 48 27.776 13.128 -39.703 1.00 0.00 C ATOM 464 C CYS B 48 27.986 12.884 -41.211 1.00 0.00 C ATOM 465 O CYS B 48 28.194 13.850 -41.935 1.00 0.00 O ATOM 466 CB CYS B 48 28.933 12.597 -38.876 1.00 0.00 C ATOM 467 SG CYS B 48 30.301 13.721 -39.147 1.00 0.00 S ATOM 468 H CYS B 48 26.564 11.691 -38.637 1.00 0.00 H ATOM 469 N GLU B 49 27.748 11.683 -41.770 1.00 0.00 N ATOM 470 CA GLU B 49 27.842 11.386 -43.170 1.00 0.00 C ATOM 471 C GLU B 49 26.878 12.153 -44.049 1.00 0.00 C ATOM 472 O GLU B 49 27.348 12.717 -45.043 1.00 0.00 O ATOM 473 CB GLU B 49 27.646 9.838 -43.509 1.00 0.00 C ATOM 474 CG GLU B 49 28.788 8.983 -43.015 1.00 0.00 C ATOM 475 CD GLU B 49 28.797 7.740 -43.827 1.00 0.00 C ATOM 476 OE1 GLU B 49 27.939 6.896 -43.665 1.00 0.00 O ATOM 477 OE2 GLU B 49 29.693 7.596 -44.719 1.00 0.00 O ATOM 478 H GLU B 49 27.473 10.907 -41.135 1.00 0.00 H ATOM 479 N ARG B 50 25.610 12.310 -43.734 1.00 0.00 N ATOM 480 CA ARG B 50 24.601 13.008 -44.593 1.00 0.00 C ATOM 481 C ARG B 50 24.916 14.488 -44.585 1.00 0.00 C ATOM 482 O ARG B 50 24.686 15.043 -45.668 1.00 0.00 O ATOM 483 CB ARG B 50 23.243 12.832 -43.960 1.00 0.00 C ATOM 484 CG ARG B 50 22.505 11.665 -44.579 1.00 0.00 C ATOM 485 CD ARG B 50 21.474 11.026 -43.710 1.00 0.00 C ATOM 486 NE ARG B 50 20.917 9.728 -44.168 1.00 0.00 N ATOM 487 CZ ARG B 50 19.728 9.439 -44.625 1.00 0.00 C ATOM 488 NH1 ARG B 50 18.850 10.364 -44.903 1.00 0.00 N ATOM 489 NH2 ARG B 50 19.325 8.230 -44.827 1.00 0.00 N ATOM 490 HE ARG B 50 21.576 8.925 -44.117 1.00 0.00 H ATOM 491 HH12 ARG B 50 17.912 10.099 -45.265 1.00 0.00 H ATOM 492 HH11 ARG B 50 19.088 11.366 -44.762 1.00 0.00 H ATOM 493 HH22 ARG B 50 18.367 8.055 -45.193 1.00 0.00 H ATOM 494 HH21 ARG B 50 19.958 7.430 -44.624 1.00 0.00 H ATOM 495 H ARG B 50 25.286 11.922 -42.825 1.00 0.00 H ATOM 496 N GLN B 51 25.500 14.992 -43.453 1.00 0.00 N ATOM 497 CA GLN B 51 26.074 16.387 -43.467 1.00 0.00 C ATOM 498 C GLN B 51 27.379 16.478 -44.256 1.00 0.00 C ATOM 499 O GLN B 51 27.580 17.573 -44.767 1.00 0.00 O ATOM 500 CB GLN B 51 26.157 17.028 -42.034 1.00 0.00 C ATOM 501 CG GLN B 51 24.954 16.854 -41.070 1.00 0.00 C ATOM 502 CD GLN B 51 23.540 16.899 -41.620 1.00 0.00 C ATOM 503 OE1 GLN B 51 23.196 17.802 -42.377 1.00 0.00 O ATOM 504 NE2 GLN B 51 22.714 15.908 -41.381 1.00 0.00 N ATOM 505 HE22 GLN B 51 22.997 15.138 -40.741 1.00 0.00 H ATOM 506 HE21 GLN B 51 21.777 15.892 -41.831 1.00 0.00 H ATOM 507 H GLN B 51 25.547 14.416 -42.588 1.00 0.00 H ATOM 508 N GLY B 52 28.147 15.437 -44.556 1.00 0.00 N ATOM 509 CA GLY B 52 29.400 15.496 -45.302 1.00 0.00 C ATOM 510 C GLY B 52 30.627 15.720 -44.504 1.00 0.00 C ATOM 511 O GLY B 52 31.668 15.841 -45.117 1.00 0.00 O ATOM 512 H GLY B 52 27.829 14.501 -44.232 1.00 0.00 H ATOM 513 N LEU B 53 30.472 15.990 -43.174 1.00 0.00 N ATOM 514 CA LEU B 53 31.603 16.371 -42.350 1.00 0.00 C ATOM 515 C LEU B 53 32.438 15.191 -41.876 1.00 0.00 C ATOM 516 O LEU B 53 31.912 14.079 -41.961 1.00 0.00 O ATOM 517 CB LEU B 53 31.104 17.002 -41.084 1.00 0.00 C ATOM 518 CG LEU B 53 30.063 18.154 -41.216 1.00 0.00 C ATOM 519 CD1 LEU B 53 29.930 18.825 -39.847 1.00 0.00 C ATOM 520 CD2 LEU B 53 30.428 19.219 -42.251 1.00 0.00 C ATOM 521 H LEU B 53 29.527 15.921 -42.745 1.00 0.00 H ATOM 522 N SER B 54 33.664 15.392 -41.393 1.00 0.00 N ATOM 523 CA SER B 54 34.471 14.449 -40.580 1.00 0.00 C ATOM 524 C SER B 54 34.047 14.346 -39.139 1.00 0.00 C ATOM 525 O SER B 54 33.977 15.379 -38.469 1.00 0.00 O ATOM 526 CB SER B 54 35.967 14.902 -40.603 1.00 0.00 C ATOM 527 OG SER B 54 36.762 13.984 -39.881 1.00 0.00 O ATOM 528 HG SER B 54 37.707 14.280 -39.902 1.00 0.00 H ATOM 529 H SER B 54 34.103 16.310 -41.610 1.00 0.00 H ATOM 530 N MET B 55 33.695 13.187 -38.638 1.00 0.00 N ATOM 531 CA MET B 55 33.304 12.992 -37.231 1.00 0.00 C ATOM 532 C MET B 55 34.274 13.591 -36.196 1.00 0.00 C ATOM 533 O MET B 55 33.844 13.926 -35.077 1.00 0.00 O ATOM 534 CB MET B 55 33.050 11.398 -36.999 1.00 0.00 C ATOM 535 CG MET B 55 32.639 11.083 -35.642 1.00 0.00 C ATOM 536 SD MET B 55 32.017 9.402 -35.595 1.00 0.00 S ATOM 537 CE MET B 55 31.359 9.412 -34.010 1.00 0.00 C ATOM 538 H MET B 55 33.692 12.360 -39.268 1.00 0.00 H ATOM 539 N ARG B 56 35.464 13.785 -36.612 1.00 0.00 N ATOM 540 CA ARG B 56 36.538 14.440 -35.889 1.00 0.00 C ATOM 541 C ARG B 56 36.235 15.958 -35.573 1.00 0.00 C ATOM 542 O ARG B 56 36.613 16.364 -34.464 1.00 0.00 O ATOM 543 CB ARG B 56 37.905 14.226 -36.585 1.00 0.00 C ATOM 544 CG ARG B 56 39.114 14.458 -35.678 1.00 0.00 C ATOM 545 CD ARG B 56 40.399 14.746 -36.595 1.00 0.00 C ATOM 546 NE ARG B 56 40.803 13.653 -37.406 1.00 0.00 N ATOM 547 CZ ARG B 56 40.686 13.558 -38.711 1.00 0.00 C ATOM 548 NH1 ARG B 56 40.152 14.515 -39.409 1.00 0.00 N ATOM 549 NH2 ARG B 56 41.124 12.533 -39.365 1.00 0.00 N ATOM 550 HE ARG B 56 41.236 12.844 -36.916 1.00 0.00 H ATOM 551 HH12 ARG B 56 40.068 14.421 -40.441 1.00 0.00 H ATOM 552 HH11 ARG B 56 39.808 15.375 -38.935 1.00 0.00 H ATOM 553 HH22 ARG B 56 41.015 12.490 -40.398 1.00 0.00 H ATOM 554 HH21 ARG B 56 41.586 11.751 -38.858 1.00 0.00 H ATOM 555 H ARG B 56 35.687 13.438 -37.567 1.00 0.00 H ATOM 556 N GLN B 57 35.642 16.662 -36.517 1.00 0.00 N ATOM 557 CA GLN B 57 35.421 18.101 -36.476 1.00 0.00 C ATOM 558 C GLN B 57 34.219 18.534 -35.543 1.00 0.00 C ATOM 559 O GLN B 57 33.864 19.702 -35.461 1.00 0.00 O ATOM 560 CB GLN B 57 35.339 18.695 -37.878 1.00 0.00 C ATOM 561 CG GLN B 57 34.032 18.742 -38.727 1.00 0.00 C ATOM 562 CD GLN B 57 34.467 19.155 -40.078 1.00 0.00 C ATOM 563 OE1 GLN B 57 34.533 18.337 -40.994 1.00 0.00 O ATOM 564 NE2 GLN B 57 34.707 20.428 -40.376 1.00 0.00 N ATOM 565 HE22 GLN B 57 34.662 21.154 -39.632 1.00 0.00 H ATOM 566 HE21 GLN B 57 34.940 20.698 -41.353 1.00 0.00 H ATOM 567 H GLN B 57 35.306 16.149 -37.357 1.00 0.00 H ATOM 568 N ILE B 58 33.598 17.603 -34.941 1.00 0.00 N ATOM 569 CA ILE B 58 32.319 17.723 -34.145 1.00 0.00 C ATOM 570 C ILE B 58 32.330 17.094 -32.754 1.00 0.00 C ATOM 571 O ILE B 58 33.056 16.168 -32.521 1.00 0.00 O ATOM 572 CB ILE B 58 31.112 17.200 -34.936 1.00 0.00 C ATOM 573 CG1 ILE B 58 31.012 15.676 -35.227 1.00 0.00 C ATOM 574 CG2 ILE B 58 30.971 17.930 -36.267 1.00 0.00 C ATOM 575 CD1 ILE B 58 29.620 15.231 -35.761 1.00 0.00 C ATOM 576 H ILE B 58 34.016 16.653 -35.003 1.00 0.00 H ATOM 577 N ARG B 59 31.642 17.719 -31.794 1.00 0.00 N ATOM 578 CA ARG B 59 31.345 17.276 -30.425 1.00 0.00 C ATOM 579 C ARG B 59 29.871 16.940 -30.421 1.00 0.00 C ATOM 580 O ARG B 59 28.999 17.314 -31.264 1.00 0.00 O ATOM 581 CB ARG B 59 31.798 18.263 -29.391 1.00 0.00 C ATOM 582 CG ARG B 59 33.330 18.463 -29.406 1.00 0.00 C ATOM 583 CD ARG B 59 34.297 17.296 -29.171 1.00 0.00 C ATOM 584 NE ARG B 59 35.745 17.783 -29.303 1.00 0.00 N ATOM 585 CZ ARG B 59 36.497 17.637 -30.407 1.00 0.00 C ATOM 586 NH1 ARG B 59 36.039 17.142 -31.533 1.00 0.00 N ATOM 587 NH2 ARG B 59 37.589 18.264 -30.476 1.00 0.00 N ATOM 588 HE ARG B 59 36.174 18.258 -28.483 1.00 0.00 H ATOM 589 HH12 ARG B 59 36.669 17.053 -32.356 1.00 0.00 H ATOM 590 HH11 ARG B 59 35.047 16.839 -31.602 1.00 0.00 H ATOM 591 HH22 ARG B 59 38.191 18.169 -31.319 1.00 0.00 H ATOM 592 HH21 ARG B 59 37.888 18.876 -29.690 1.00 0.00 H ATOM 593 H ARG B 59 31.263 18.652 -32.053 1.00 0.00 H ATOM 594 N PHE B 60 29.493 16.106 -29.432 1.00 0.00 N ATOM 595 CA PHE B 60 28.086 15.624 -29.165 1.00 0.00 C ATOM 596 C PHE B 60 27.736 15.603 -27.679 1.00 0.00 C ATOM 597 O PHE B 60 28.632 15.404 -26.815 1.00 0.00 O ATOM 598 CB PHE B 60 27.836 14.218 -29.619 1.00 0.00 C ATOM 599 CG PHE B 60 28.130 13.864 -31.112 1.00 0.00 C ATOM 600 CD1 PHE B 60 27.179 14.118 -32.060 1.00 0.00 C ATOM 601 CD2 PHE B 60 29.304 13.143 -31.390 1.00 0.00 C ATOM 602 CE1 PHE B 60 27.336 13.656 -33.382 1.00 0.00 C ATOM 603 CE2 PHE B 60 29.521 12.713 -32.738 1.00 0.00 C ATOM 604 CZ PHE B 60 28.526 12.992 -33.711 1.00 0.00 C ATOM 605 H PHE B 60 30.239 15.762 -28.794 1.00 0.00 H ATOM 606 N ARG B 61 26.499 15.918 -27.332 1.00 0.00 N ATOM 607 CA ARG B 61 26.005 16.061 -25.930 1.00 0.00 C ATOM 608 C ARG B 61 24.621 15.551 -25.687 1.00 0.00 C ATOM 609 O ARG B 61 23.733 15.679 -26.605 1.00 0.00 O ATOM 610 CB ARG B 61 25.956 17.579 -25.614 1.00 0.00 C ATOM 611 CG ARG B 61 27.304 18.211 -25.571 1.00 0.00 C ATOM 612 CD ARG B 61 27.211 19.674 -25.145 1.00 0.00 C ATOM 613 NE ARG B 61 28.419 20.431 -25.615 1.00 0.00 N ATOM 614 CZ ARG B 61 28.493 21.663 -26.006 1.00 0.00 C ATOM 615 NH1 ARG B 61 27.535 22.524 -26.001 1.00 0.00 N ATOM 616 NH2 ARG B 61 29.673 22.007 -26.476 1.00 0.00 N ATOM 617 HE ARG B 61 29.311 19.897 -25.628 1.00 0.00 H ATOM 618 HH12 ARG B 61 27.705 23.493 -26.339 1.00 0.00 H ATOM 619 HH11 ARG B 61 26.592 22.250 -25.659 1.00 0.00 H ATOM 620 HH22 ARG B 61 29.835 22.976 -26.816 1.00 0.00 H ATOM 621 HH21 ARG B 61 30.444 21.309 -26.508 1.00 0.00 H ATOM 622 H ARG B 61 25.815 16.079 -28.098 1.00 0.00 H ATOM 623 N PHE B 62 24.367 15.086 -24.491 1.00 0.00 N ATOM 624 CA PHE B 62 22.998 14.827 -24.018 1.00 0.00 C ATOM 625 C PHE B 62 22.857 15.135 -22.523 1.00 0.00 C ATOM 626 O PHE B 62 23.741 14.806 -21.764 1.00 0.00 O ATOM 627 CB PHE B 62 22.434 13.490 -24.488 1.00 0.00 C ATOM 628 CG PHE B 62 21.171 12.953 -23.695 1.00 0.00 C ATOM 629 CD1 PHE B 62 21.323 12.215 -22.512 1.00 0.00 C ATOM 630 CD2 PHE B 62 19.893 13.245 -24.143 1.00 0.00 C ATOM 631 CE1 PHE B 62 20.206 11.689 -21.799 1.00 0.00 C ATOM 632 CE2 PHE B 62 18.784 12.742 -23.361 1.00 0.00 C ATOM 633 CZ PHE B 62 18.954 11.848 -22.269 1.00 0.00 C ATOM 634 H PHE B 62 25.163 14.892 -23.850 1.00 0.00 H ATOM 635 N ASP B 63 21.686 15.648 -22.129 1.00 0.00 N ATOM 636 CA ASP B 63 21.255 15.891 -20.704 1.00 0.00 C ATOM 637 C ASP B 63 22.290 16.533 -19.721 1.00 0.00 C ATOM 638 O ASP B 63 22.293 16.339 -18.540 1.00 0.00 O ATOM 639 CB ASP B 63 20.401 14.744 -20.188 1.00 0.00 C ATOM 640 CG ASP B 63 19.673 14.928 -18.869 1.00 0.00 C ATOM 641 OD1 ASP B 63 19.088 16.073 -18.698 1.00 0.00 O ATOM 642 OD2 ASP B 63 19.609 13.969 -18.110 1.00 0.00 O ATOM 643 H ASP B 63 21.009 15.903 -22.876 1.00 0.00 H ATOM 644 N GLY B 64 23.239 17.304 -20.283 1.00 0.00 N ATOM 645 CA GLY B 64 24.399 17.898 -19.700 1.00 0.00 C ATOM 646 C GLY B 64 25.777 17.326 -19.872 1.00 0.00 C ATOM 647 O GLY B 64 26.710 17.888 -19.260 1.00 0.00 O ATOM 648 H GLY B 64 23.107 17.497 -21.297 1.00 0.00 H ATOM 649 N GLN B 65 25.987 16.193 -20.589 1.00 0.00 N ATOM 650 CA GLN B 65 27.257 15.463 -20.690 1.00 0.00 C ATOM 651 C GLN B 65 27.551 15.033 -22.118 1.00 0.00 C ATOM 652 O GLN B 65 26.638 14.957 -22.923 1.00 0.00 O ATOM 653 CB GLN B 65 27.246 14.308 -19.684 1.00 0.00 C ATOM 654 CG GLN B 65 27.203 14.775 -18.182 1.00 0.00 C ATOM 655 CD GLN B 65 27.641 13.616 -17.187 1.00 0.00 C ATOM 656 OE1 GLN B 65 28.819 13.287 -17.047 1.00 0.00 O ATOM 657 NE2 GLN B 65 26.824 13.048 -16.290 1.00 0.00 N ATOM 658 HE22 GLN B 65 25.805 13.253 -16.312 1.00 0.00 H ATOM 659 HE21 GLN B 65 27.209 12.402 -15.572 1.00 0.00 H ATOM 660 H GLN B 65 25.176 15.807 -21.114 1.00 0.00 H ATOM 661 N PRO B 66 28.790 14.537 -22.380 1.00 0.00 N ATOM 662 CA PRO B 66 29.179 13.967 -23.667 1.00 0.00 C ATOM 663 C PRO B 66 28.512 12.594 -23.881 1.00 0.00 C ATOM 664 O PRO B 66 28.046 11.950 -22.937 1.00 0.00 O ATOM 665 CB PRO B 66 30.706 13.985 -23.627 1.00 0.00 C ATOM 666 CG PRO B 66 31.025 14.907 -22.442 1.00 0.00 C ATOM 667 CD PRO B 66 29.967 14.543 -21.506 1.00 0.00 C ATOM 668 N ILE B 67 28.456 12.157 -25.139 1.00 0.00 N ATOM 669 CA ILE B 67 28.221 10.797 -25.586 1.00 0.00 C ATOM 670 C ILE B 67 29.496 10.138 -26.053 1.00 0.00 C ATOM 671 O ILE B 67 30.312 10.726 -26.798 1.00 0.00 O ATOM 672 CB ILE B 67 27.079 10.819 -26.603 1.00 0.00 C ATOM 673 CG1 ILE B 67 25.803 11.632 -26.121 1.00 0.00 C ATOM 674 CG2 ILE B 67 26.713 9.353 -27.062 1.00 0.00 C ATOM 675 CD1 ILE B 67 24.520 11.304 -26.836 1.00 0.00 C ATOM 676 H ILE B 67 28.596 12.870 -25.883 1.00 0.00 H ATOM 677 N ASN B 68 29.737 8.911 -25.594 1.00 0.00 N ATOM 678 CA ASN B 68 30.859 8.007 -26.117 1.00 0.00 C ATOM 679 C ASN B 68 30.358 7.009 -27.189 1.00 0.00 C ATOM 680 O ASN B 68 29.223 6.549 -27.137 1.00 0.00 O ATOM 681 CB ASN B 68 31.607 7.336 -24.960 1.00 0.00 C ATOM 682 CG ASN B 68 31.932 8.192 -23.801 1.00 0.00 C ATOM 683 OD1 ASN B 68 32.826 9.006 -23.919 1.00 0.00 O ATOM 684 ND2 ASN B 68 31.034 8.189 -22.829 1.00 0.00 N ATOM 685 HD22 ASN B 68 30.299 7.453 -22.802 1.00 0.00 H ATOM 686 HD21 ASN B 68 31.063 8.922 -22.092 1.00 0.00 H ATOM 687 H ASN B 68 29.127 8.544 -24.835 1.00 0.00 H ATOM 688 N GLU B 69 31.235 6.462 -28.071 1.00 0.00 N ATOM 689 CA GLU B 69 30.986 5.530 -29.215 1.00 0.00 C ATOM 690 C GLU B 69 30.202 4.226 -28.837 1.00 0.00 C ATOM 691 O GLU B 69 29.786 3.456 -29.728 1.00 0.00 O ATOM 692 CB GLU B 69 32.378 5.351 -29.826 1.00 0.00 C ATOM 693 CG GLU B 69 32.320 4.532 -31.168 1.00 0.00 C ATOM 694 CD GLU B 69 33.604 4.635 -31.982 1.00 0.00 C ATOM 695 OE1 GLU B 69 34.015 5.753 -32.351 1.00 0.00 O ATOM 696 OE2 GLU B 69 34.230 3.630 -32.317 1.00 0.00 O ATOM 697 H GLU B 69 32.229 6.732 -27.930 1.00 0.00 H ATOM 698 N THR B 70 29.909 4.019 -27.570 1.00 0.00 N ATOM 699 CA THR B 70 29.326 2.841 -26.878 1.00 0.00 C ATOM 700 C THR B 70 28.142 3.205 -25.961 1.00 0.00 C ATOM 701 O THR B 70 27.490 2.306 -25.402 1.00 0.00 O ATOM 702 CB THR B 70 30.471 2.032 -26.140 1.00 0.00 C ATOM 703 OG1 THR B 70 31.170 2.885 -25.305 1.00 0.00 O ATOM 704 CG2 THR B 70 31.425 1.325 -27.118 1.00 0.00 C ATOM 705 HG1 THR B 70 31.886 2.380 -24.844 1.00 0.00 H ATOM 706 H THR B 70 30.123 4.821 -26.944 1.00 0.00 H ATOM 707 N ASP B 71 27.829 4.457 -25.679 1.00 0.00 N ATOM 708 CA ASP B 71 26.650 4.737 -24.837 1.00 0.00 C ATOM 709 C ASP B 71 25.328 4.289 -25.465 1.00 0.00 C ATOM 710 O ASP B 71 25.131 4.469 -26.649 1.00 0.00 O ATOM 711 CB ASP B 71 26.494 6.205 -24.406 1.00 0.00 C ATOM 712 CG ASP B 71 27.667 6.622 -23.475 1.00 0.00 C ATOM 713 OD1 ASP B 71 28.065 5.828 -22.634 1.00 0.00 O ATOM 714 OD2 ASP B 71 28.157 7.769 -23.580 1.00 0.00 O ATOM 715 H ASP B 71 28.408 5.238 -26.047 1.00 0.00 H ATOM 716 N THR B 72 24.397 3.815 -24.643 1.00 0.00 N ATOM 717 CA THR B 72 23.122 3.232 -25.099 1.00 0.00 C ATOM 718 C THR B 72 21.935 3.958 -24.418 1.00 0.00 C ATOM 719 O THR B 72 22.113 4.800 -23.500 1.00 0.00 O ATOM 720 CB THR B 72 23.036 1.717 -24.758 1.00 0.00 C ATOM 721 OG1 THR B 72 22.775 1.508 -23.397 1.00 0.00 O ATOM 722 CG2 THR B 72 24.245 0.873 -25.194 1.00 0.00 C ATOM 723 HG1 THR B 72 22.727 0.536 -23.217 1.00 0.00 H ATOM 724 H THR B 72 24.578 3.858 -23.620 1.00 0.00 H ATOM 725 N PRO B 73 20.684 3.904 -24.936 1.00 0.00 N ATOM 726 CA PRO B 73 19.503 4.496 -24.208 1.00 0.00 C ATOM 727 C PRO B 73 19.370 3.947 -22.751 1.00 0.00 C ATOM 728 O PRO B 73 18.644 4.618 -22.007 1.00 0.00 O ATOM 729 CB PRO B 73 18.309 4.136 -25.093 1.00 0.00 C ATOM 730 CG PRO B 73 18.900 3.785 -26.452 1.00 0.00 C ATOM 731 CD PRO B 73 20.365 3.455 -26.265 1.00 0.00 C ATOM 732 N ALA B 74 19.854 2.749 -22.405 1.00 0.00 N ATOM 733 CA ALA B 74 20.064 2.233 -20.984 1.00 0.00 C ATOM 734 C ALA B 74 21.148 3.116 -20.333 1.00 0.00 C ATOM 735 O ALA B 74 20.896 3.654 -19.238 1.00 0.00 O ATOM 736 CB ALA B 74 20.530 0.749 -21.007 1.00 0.00 C ATOM 737 H ALA B 74 20.113 2.106 -23.180 1.00 0.00 H ATOM 738 N GLN B 75 22.357 3.237 -20.877 1.00 0.00 N ATOM 739 CA GLN B 75 23.498 3.884 -20.243 1.00 0.00 C ATOM 740 C GLN B 75 23.262 5.316 -19.850 1.00 0.00 C ATOM 741 O GLN B 75 23.554 5.706 -18.704 1.00 0.00 O ATOM 742 CB GLN B 75 24.665 3.702 -21.249 1.00 0.00 C ATOM 743 CG GLN B 75 25.985 4.308 -20.677 1.00 0.00 C ATOM 744 CD GLN B 75 26.497 3.516 -19.551 1.00 0.00 C ATOM 745 OE1 GLN B 75 26.468 2.325 -19.525 1.00 0.00 O ATOM 746 NE2 GLN B 75 26.820 4.233 -18.476 1.00 0.00 N ATOM 747 HE22 GLN B 75 26.837 5.271 -18.529 1.00 0.00 H ATOM 748 HE21 GLN B 75 27.056 3.754 -17.583 1.00 0.00 H ATOM 749 H GLN B 75 22.498 2.839 -21.828 1.00 0.00 H ATOM 750 N LEU B 76 22.614 6.088 -20.783 1.00 0.00 N ATOM 751 CA LEU B 76 22.253 7.481 -20.534 1.00 0.00 C ATOM 752 C LEU B 76 20.966 7.670 -19.666 1.00 0.00 C ATOM 753 O LEU B 76 20.677 8.796 -19.306 1.00 0.00 O ATOM 754 CB LEU B 76 22.226 8.234 -21.862 1.00 0.00 C ATOM 755 CG LEU B 76 23.527 8.158 -22.679 1.00 0.00 C ATOM 756 CD1 LEU B 76 23.439 9.098 -23.895 1.00 0.00 C ATOM 757 CD2 LEU B 76 24.798 8.633 -21.850 1.00 0.00 C ATOM 758 H LEU B 76 22.371 5.665 -21.701 1.00 0.00 H ATOM 759 N GLU B 77 20.220 6.606 -19.320 1.00 0.00 N ATOM 760 CA GLU B 77 18.904 6.594 -18.664 1.00 0.00 C ATOM 761 C GLU B 77 17.825 7.424 -19.419 1.00 0.00 C ATOM 762 O GLU B 77 17.192 8.308 -18.828 1.00 0.00 O ATOM 763 CB GLU B 77 19.053 6.830 -17.180 1.00 0.00 C ATOM 764 CG GLU B 77 19.762 5.747 -16.365 1.00 0.00 C ATOM 765 CD GLU B 77 18.909 4.485 -16.128 1.00 0.00 C ATOM 766 OE1 GLU B 77 17.838 4.277 -16.766 1.00 0.00 O ATOM 767 OE2 GLU B 77 19.290 3.603 -15.315 1.00 0.00 O ATOM 768 H GLU B 77 20.625 5.675 -19.545 1.00 0.00 H ATOM 769 N MET B 78 17.665 7.169 -20.724 1.00 0.00 N ATOM 770 CA MET B 78 16.806 7.908 -21.554 1.00 0.00 C ATOM 771 C MET B 78 15.316 7.448 -21.566 1.00 0.00 C ATOM 772 O MET B 78 15.032 6.273 -21.644 1.00 0.00 O ATOM 773 CB MET B 78 17.307 7.922 -23.069 1.00 0.00 C ATOM 774 CG MET B 78 18.841 7.952 -23.172 1.00 0.00 C ATOM 775 SD MET B 78 19.512 8.240 -24.907 1.00 0.00 S ATOM 776 CE MET B 78 19.594 10.012 -24.895 1.00 0.00 C ATOM 777 H MET B 78 18.204 6.385 -21.144 1.00 0.00 H ATOM 778 N GLU B 79 14.409 8.452 -21.376 1.00 0.00 N ATOM 779 CA GLU B 79 12.994 8.466 -21.733 1.00 0.00 C ATOM 780 C GLU B 79 12.772 8.727 -23.222 1.00 0.00 C ATOM 781 O GLU B 79 13.646 9.192 -23.978 1.00 0.00 O ATOM 782 CB GLU B 79 12.221 9.481 -20.930 1.00 0.00 C ATOM 783 CG GLU B 79 12.256 9.246 -19.429 1.00 0.00 C ATOM 784 CD GLU B 79 12.018 7.777 -18.993 1.00 0.00 C ATOM 785 OE1 GLU B 79 11.097 7.103 -19.537 1.00 0.00 O ATOM 786 OE2 GLU B 79 12.624 7.364 -17.965 1.00 0.00 O ATOM 787 H GLU B 79 14.772 9.313 -20.920 1.00 0.00 H ATOM 788 N ASP B 80 11.641 8.214 -23.737 1.00 0.00 N ATOM 789 CA ASP B 80 11.367 8.261 -25.212 1.00 0.00 C ATOM 790 C ASP B 80 11.292 9.661 -25.830 1.00 0.00 C ATOM 791 O ASP B 80 11.087 10.717 -25.253 1.00 0.00 O ATOM 792 CB ASP B 80 10.184 7.350 -25.457 1.00 0.00 C ATOM 793 CG ASP B 80 9.722 7.054 -26.869 1.00 0.00 C ATOM 794 OD1 ASP B 80 10.552 7.013 -27.806 1.00 0.00 O ATOM 795 OD2 ASP B 80 8.518 6.777 -27.055 1.00 0.00 O ATOM 796 H ASP B 80 10.943 7.777 -23.102 1.00 0.00 H ATOM 797 N GLU B 81 11.363 9.754 -27.197 1.00 0.00 N ATOM 798 CA GLU B 81 11.262 10.939 -28.035 1.00 0.00 C ATOM 799 C GLU B 81 12.240 12.089 -27.659 1.00 0.00 C ATOM 800 O GLU B 81 12.049 13.211 -28.172 1.00 0.00 O ATOM 801 CB GLU B 81 9.829 11.410 -28.019 1.00 0.00 C ATOM 802 CG GLU B 81 8.755 10.324 -28.335 1.00 0.00 C ATOM 803 CD GLU B 81 7.325 10.891 -28.581 1.00 0.00 C ATOM 804 OE1 GLU B 81 6.942 11.910 -28.003 1.00 0.00 O ATOM 805 OE2 GLU B 81 6.532 10.229 -29.311 1.00 0.00 O ATOM 806 H GLU B 81 11.509 8.857 -27.702 1.00 0.00 H ATOM 807 N ASP B 82 13.385 11.878 -27.018 1.00 0.00 N ATOM 808 CA ASP B 82 14.375 12.964 -26.799 1.00 0.00 C ATOM 809 C ASP B 82 15.314 13.331 -27.941 1.00 0.00 C ATOM 810 O ASP B 82 15.413 12.714 -29.006 1.00 0.00 O ATOM 811 CB ASP B 82 15.085 12.771 -25.430 1.00 0.00 C ATOM 812 CG ASP B 82 14.873 13.941 -24.376 1.00 0.00 C ATOM 813 OD1 ASP B 82 14.147 14.888 -24.689 1.00 0.00 O ATOM 814 OD2 ASP B 82 15.257 13.864 -23.184 1.00 0.00 O ATOM 815 H ASP B 82 13.594 10.925 -26.659 1.00 0.00 H ATOM 816 N THR B 83 16.107 14.410 -27.741 1.00 0.00 N ATOM 817 CA THR B 83 17.102 14.971 -28.691 1.00 0.00 C ATOM 818 C THR B 83 18.538 14.760 -28.177 1.00 0.00 C ATOM 819 O THR B 83 18.778 15.116 -27.021 1.00 0.00 O ATOM 820 CB THR B 83 16.716 16.417 -29.142 1.00 0.00 C ATOM 821 OG1 THR B 83 15.543 16.543 -29.935 1.00 0.00 O ATOM 822 CG2 THR B 83 17.822 17.163 -29.888 1.00 0.00 C ATOM 823 HG1 THR B 83 15.399 17.496 -30.159 1.00 0.00 H ATOM 824 H THR B 83 16.009 14.897 -26.827 1.00 0.00 H ATOM 825 N ILE B 84 19.447 14.262 -28.961 1.00 0.00 N ATOM 826 CA ILE B 84 20.903 14.479 -28.933 1.00 0.00 C ATOM 827 C ILE B 84 21.370 15.757 -29.705 1.00 0.00 C ATOM 828 O ILE B 84 20.845 16.119 -30.803 1.00 0.00 O ATOM 829 CB ILE B 84 21.742 13.227 -29.356 1.00 0.00 C ATOM 830 CG1 ILE B 84 21.381 11.996 -28.467 1.00 0.00 C ATOM 831 CG2 ILE B 84 23.267 13.466 -29.414 1.00 0.00 C ATOM 832 CD1 ILE B 84 21.572 10.694 -29.143 1.00 0.00 C ATOM 833 H ILE B 84 19.100 13.626 -29.707 1.00 0.00 H ATOM 834 N ASP B 85 22.256 16.617 -29.052 1.00 0.00 N ATOM 835 CA ASP B 85 22.820 17.755 -29.744 1.00 0.00 C ATOM 836 C ASP B 85 24.192 17.466 -30.291 1.00 0.00 C ATOM 837 O ASP B 85 25.002 16.731 -29.704 1.00 0.00 O ATOM 838 CB ASP B 85 22.933 18.891 -28.778 1.00 0.00 C ATOM 839 CG ASP B 85 21.691 19.259 -28.086 1.00 0.00 C ATOM 840 OD1 ASP B 85 20.621 19.036 -28.628 1.00 0.00 O ATOM 841 OD2 ASP B 85 21.749 19.800 -26.945 1.00 0.00 O ATOM 842 H ASP B 85 22.512 16.438 -28.060 1.00 0.00 H ATOM 843 N VAL B 86 24.415 18.047 -31.457 1.00 0.00 N ATOM 844 CA VAL B 86 25.649 18.183 -32.196 1.00 0.00 C ATOM 845 C VAL B 86 26.205 19.590 -32.163 1.00 0.00 C ATOM 846 O VAL B 86 25.410 20.563 -32.137 1.00 0.00 O ATOM 847 CB VAL B 86 25.482 17.758 -33.679 1.00 0.00 C ATOM 848 CG1 VAL B 86 26.765 17.214 -34.305 1.00 0.00 C ATOM 849 CG2 VAL B 86 24.512 16.543 -33.750 1.00 0.00 C ATOM 850 H VAL B 86 23.579 18.469 -31.909 1.00 0.00 H ATOM 851 N PHE B 87 27.537 19.755 -32.235 1.00 0.00 N ATOM 852 CA PHE B 87 28.294 21.039 -32.183 1.00 0.00 C ATOM 853 C PHE B 87 29.571 21.062 -33.006 1.00 0.00 C ATOM 854 O PHE B 87 30.291 20.051 -33.097 1.00 0.00 O ATOM 855 CB PHE B 87 28.473 21.572 -30.732 1.00 0.00 C ATOM 856 CG PHE B 87 27.229 21.770 -29.917 1.00 0.00 C ATOM 857 CD1 PHE B 87 26.631 23.025 -29.878 1.00 0.00 C ATOM 858 CD2 PHE B 87 26.818 20.752 -29.051 1.00 0.00 C ATOM 859 CE1 PHE B 87 25.429 23.151 -29.104 1.00 0.00 C ATOM 860 CE2 PHE B 87 25.711 20.962 -28.200 1.00 0.00 C ATOM 861 CZ PHE B 87 24.993 22.148 -28.266 1.00 0.00 C ATOM 862 H PHE B 87 28.104 18.889 -32.339 1.00 0.00 H ATOM 863 N GLN B 88 29.883 22.207 -33.638 1.00 0.00 N ATOM 864 CA GLN B 88 31.118 22.545 -34.335 1.00 0.00 C ATOM 865 C GLN B 88 32.266 22.909 -33.388 1.00 0.00 C ATOM 866 O GLN B 88 32.168 22.867 -32.155 1.00 0.00 O ATOM 867 CB GLN B 88 30.778 23.663 -35.361 1.00 0.00 C ATOM 868 CG GLN B 88 30.190 23.228 -36.636 1.00 0.00 C ATOM 869 CD GLN B 88 29.904 24.413 -37.582 1.00 0.00 C ATOM 870 OE1 GLN B 88 30.341 25.532 -37.428 1.00 0.00 O ATOM 871 NE2 GLN B 88 29.048 24.260 -38.570 1.00 0.00 N ATOM 872 HE22 GLN B 88 28.633 23.325 -38.759 1.00 0.00 H ATOM 873 HE21 GLN B 88 28.786 25.074 -39.162 1.00 0.00 H ATOM 874 H GLN B 88 29.150 22.945 -33.628 1.00 0.00 H ATOM 875 N GLN B 89 33.466 23.198 -33.886 1.00 0.00 N ATOM 876 CA GLN B 89 34.745 23.536 -33.212 1.00 0.00 C ATOM 877 C GLN B 89 35.594 24.596 -34.011 1.00 0.00 C ATOM 878 O GLN B 89 35.399 24.730 -35.191 1.00 0.00 O ATOM 879 CB GLN B 89 35.550 22.289 -32.890 1.00 0.00 C ATOM 880 CG GLN B 89 34.911 21.201 -31.890 1.00 0.00 C ATOM 881 CD GLN B 89 34.997 21.712 -30.464 1.00 0.00 C ATOM 882 OE1 GLN B 89 36.042 21.672 -29.807 1.00 0.00 O ATOM 883 NE2 GLN B 89 33.880 22.243 -29.958 1.00 0.00 N ATOM 884 HE22 GLN B 89 33.011 22.267 -30.528 1.00 0.00 H ATOM 885 HE21 GLN B 89 33.880 22.633 -28.994 1.00 0.00 H ATOM 886 H GLN B 89 33.516 23.185 -34.925 1.00 0.00 H ATOM 887 N GLN B 90 36.468 25.316 -33.366 1.00 0.00 N ATOM 888 CA GLN B 90 37.120 26.504 -34.002 1.00 0.00 C ATOM 889 C GLN B 90 38.571 26.749 -33.542 1.00 0.00 C ATOM 890 O GLN B 90 38.858 27.833 -33.021 1.00 0.00 O ATOM 891 CB GLN B 90 36.117 27.660 -33.776 1.00 0.00 C ATOM 892 CG GLN B 90 36.350 28.916 -34.654 1.00 0.00 C ATOM 893 CD GLN B 90 35.858 28.858 -36.074 1.00 0.00 C ATOM 894 OE1 GLN B 90 35.079 28.014 -36.562 1.00 0.00 O ATOM 895 NE2 GLN B 90 36.255 29.821 -36.867 1.00 0.00 N ATOM 896 HE22 GLN B 90 36.905 30.552 -36.513 1.00 0.00 H ATOM 897 HE21 GLN B 90 35.921 29.855 -37.851 1.00 0.00 H ATOM 898 H GLN B 90 36.718 25.060 -32.389 1.00 0.00 H ATOM 899 N THR B 91 39.443 25.742 -33.594 1.00 0.00 N ATOM 900 CA THR B 91 40.880 25.842 -33.297 1.00 0.00 C ATOM 901 C THR B 91 41.638 26.435 -34.489 1.00 0.00 C ATOM 902 O THR B 91 41.127 26.625 -35.649 1.00 0.00 O ATOM 903 CB THR B 91 41.496 24.494 -32.813 1.00 0.00 C ATOM 904 OG1 THR B 91 41.258 23.395 -33.654 1.00 0.00 O ATOM 905 CG2 THR B 91 40.867 24.126 -31.456 1.00 0.00 C ATOM 906 HG1 THR B 91 41.684 22.588 -33.269 1.00 0.00 H ATOM 907 H THR B 91 39.077 24.808 -33.867 1.00 0.00 H ATOM 908 N GLY B 92 42.942 26.784 -34.211 1.00 0.00 N ATOM 909 CA GLY B 92 43.808 27.458 -35.164 1.00 0.00 C ATOM 910 C GLY B 92 43.491 28.978 -35.350 1.00 0.00 C ATOM 911 O GLY B 92 42.980 29.672 -34.418 1.00 0.00 O ATOM 912 H GLY B 92 43.326 26.554 -33.272 1.00 0.00 H ATOM 913 N GLY B 93 43.670 29.442 -36.561 1.00 0.00 N ATOM 914 CA GLY B 93 43.370 30.856 -36.936 1.00 0.00 C ATOM 915 C GLY B 93 44.325 31.889 -36.283 1.00 0.00 C ATOM 916 O GLY B 93 45.189 31.500 -35.435 1.00 0.00 O ATOM 917 H GLY B 93 44.036 28.799 -37.292 1.00 0.00 H ATOM 918 N VAL B 94 44.229 33.193 -36.656 1.00 0.00 N ATOM 919 CA VAL B 94 44.977 34.351 -36.112 1.00 0.00 C ATOM 920 C VAL B 94 44.603 34.733 -34.682 1.00 0.00 C ATOM 921 O VAL B 94 43.412 34.917 -34.472 1.00 0.00 O ATOM 922 CB VAL B 94 44.795 35.696 -37.009 1.00 0.00 C ATOM 923 CG1 VAL B 94 45.518 36.904 -36.342 1.00 0.00 C ATOM 924 CG2 VAL B 94 45.587 35.416 -38.301 1.00 0.00 C ATOM 925 H VAL B 94 43.549 33.403 -37.414 1.00 0.00 H ATOM 926 N TYR B 95 45.583 34.798 -33.754 1.00 0.00 N ATOM 927 CA TYR B 95 45.449 35.262 -32.372 1.00 0.00 C ATOM 928 C TYR B 95 45.995 36.726 -32.260 1.00 0.00 C ATOM 929 O TYR B 95 47.225 37.024 -32.158 1.00 0.00 O ATOM 930 CB TYR B 95 46.318 34.408 -31.526 1.00 0.00 C ATOM 931 CG TYR B 95 45.633 33.056 -31.169 1.00 0.00 C ATOM 932 CD1 TYR B 95 45.373 32.083 -32.172 1.00 0.00 C ATOM 933 CD2 TYR B 95 45.259 32.834 -29.819 1.00 0.00 C ATOM 934 CE1 TYR B 95 44.599 30.972 -31.878 1.00 0.00 C ATOM 935 CE2 TYR B 95 44.682 31.569 -29.488 1.00 0.00 C ATOM 936 CZ TYR B 95 44.248 30.728 -30.536 1.00 0.00 C ATOM 937 OH TYR B 95 43.460 29.565 -30.293 1.00 0.00 O ATOM 938 OXT TYR B 95 45.071 37.561 -32.110 1.00 0.00 O ATOM 939 HH TYR B 95 43.262 29.116 -31.153 1.00 0.00 H ATOM 940 H TYR B 95 46.529 34.486 -34.052 1.00 0.00 H TER 941 TYR B 95 HETATM 942 C ACE A 1 12.333 15.381 -44.991 1.00 0.18 C HETATM 943 O ACE A 1 12.134 14.745 -43.990 1.00 -0.40 O HETATM 944 CH3 ACE A 1 13.238 16.573 -44.995 1.00 0.03 C HETATM 945 H1 ACE A 1 13.276 17.001 -46.008 1.00 0.05 H HETATM 946 H2 ACE A 1 14.249 16.267 -44.688 1.00 0.05 H HETATM 947 H3 ACE A 1 12.854 17.327 -44.292 1.00 0.05 H HETATM 948 N ACE A 1 11.891 15.022 -46.223 1.00 -0.27 N HETATM 949 CA ACE A 1 11.098 13.829 -46.498 1.00 0.13 C HETATM 950 C ACE A 1 11.854 12.553 -45.957 1.00 0.20 C HETATM 951 O ACE A 1 11.306 11.616 -45.346 1.00 -0.39 O HETATM 952 N ACE A 1 13.159 12.446 -46.143 1.00 -0.26 N HETATM 953 CA ACE A 1 14.076 11.367 -45.796 1.00 0.14 C HETATM 954 C ACE A 1 14.830 11.585 -44.384 1.00 0.21 C HETATM 955 O ACE A 1 15.964 11.131 -44.170 1.00 -0.39 O HETATM 956 N ACE A 1 14.235 12.357 -43.439 1.00 -0.26 N HETATM 957 CA ACE A 1 14.781 12.671 -42.102 1.00 0.13 C HETATM 958 C ACE A 1 14.490 11.462 -41.154 1.00 0.20 C HETATM 959 O ACE A 1 13.852 11.571 -40.059 1.00 -0.39 O HETATM 960 N ACE A 1 15.005 10.280 -41.485 1.00 -0.26 N HETATM 961 CA ACE A 1 14.472 9.021 -40.920 1.00 0.14 C HETATM 962 C ACE A 1 15.397 7.913 -41.267 1.00 0.21 C HETATM 963 O ACE A 1 15.755 7.846 -42.453 1.00 -0.39 O HETATM 964 N ACE A 1 15.876 7.237 -40.278 1.00 -0.26 N HETATM 965 CA ACE A 1 16.818 6.172 -40.417 1.00 0.13 C HETATM 966 C ACE A 1 16.506 5.065 -39.355 1.00 0.20 C HETATM 967 O ACE A 1 16.311 5.476 -38.190 1.00 -0.39 O HETATM 968 N ACE A 1 16.548 3.824 -39.681 1.00 -0.26 N HETATM 969 CA ACE A 1 16.148 2.762 -38.751 1.00 0.13 C HETATM 970 C ACE A 1 17.285 1.822 -38.465 1.00 0.20 C HETATM 971 O ACE A 1 18.018 1.348 -39.349 1.00 -0.39 O HETATM 972 N ACE A 1 17.679 1.652 -37.182 1.00 -0.26 N HETATM 973 CA ACE A 1 18.964 1.106 -36.736 1.00 0.13 C HETATM 974 C ACE A 1 18.887 0.076 -35.611 1.00 0.20 C HETATM 975 O ACE A 1 18.186 0.372 -34.635 1.00 -0.39 O HETATM 976 N ACE A 1 19.552 -1.143 -35.727 1.00 -0.26 N HETATM 977 CA ACE A 1 19.709 -2.104 -34.595 1.00 0.16 C HETATM 978 CB ACE A 1 18.537 -3.118 -34.635 1.00 0.12 C HETATM 979 OG ACE A 1 18.726 -4.170 -35.575 1.00 -0.27 O HETATM 980 P ACE A 1 17.943 -5.508 -35.428 1.00 0.20 P HETATM 981 O1P ACE A 1 18.377 -6.331 -36.538 1.00 -0.55 O HETATM 982 O2P ACE A 1 18.259 -6.053 -34.111 1.00 -0.55 O HETATM 983 O3P ACE A 1 16.596 -5.012 -35.654 1.00 -0.55 O HETATM 984 H61 ACE A 1 17.617 -2.576 -34.900 1.00 0.07 H HETATM 985 H62 ACE A 1 18.426 -3.561 -33.634 1.00 0.07 H HETATM 986 C ACE A 1 21.134 -2.694 -34.623 1.00 0.21 C HETATM 987 O ACE A 1 21.878 -2.310 -35.525 1.00 -0.39 O HETATM 988 N ACE A 1 21.468 -3.455 -33.619 1.00 -0.26 N HETATM 989 CA ACE A 1 22.919 -3.867 -33.411 1.00 0.14 C HETATM 990 C ACE A 1 23.129 -5.278 -32.877 1.00 0.21 C HETATM 991 O ACE A 1 23.866 -5.489 -31.926 1.00 -0.39 O HETATM 992 N ACE A 1 22.574 -6.261 -33.584 1.00 -0.26 N HETATM 993 CA ACE A 1 22.955 -7.689 -33.458 1.00 0.16 C HETATM 994 CB ACE A 1 22.274 -8.477 -32.345 1.00 0.12 C HETATM 995 OG ACE A 1 20.918 -8.704 -32.741 1.00 -0.27 O HETATM 996 P ACE A 1 19.750 -9.097 -31.758 1.00 0.20 P HETATM 997 O1P ACE A 1 18.643 -9.296 -32.650 1.00 -0.55 O HETATM 998 O2P ACE A 1 20.139 -10.336 -31.062 1.00 -0.55 O HETATM 999 O3P ACE A 1 19.658 -7.937 -30.876 1.00 -0.55 O HETATM 1000 H69 ACE A 1 22.299 -7.901 -31.408 1.00 0.07 H HETATM 1001 H70 ACE A 1 22.788 -9.439 -32.198 1.00 0.07 H HETATM 1002 C ACE A 1 22.737 -8.309 -34.794 1.00 0.21 C HETATM 1003 O ACE A 1 21.624 -8.220 -35.347 1.00 -0.39 O HETATM 1004 N ACE A 1 23.795 -8.976 -35.336 1.00 -0.26 N HETATM 1005 CA ACE A 1 23.933 -9.568 -36.624 1.00 0.14 C HETATM 1006 C ACE A 1 24.633 -10.970 -36.684 1.00 0.21 C HETATM 1007 O ACE A 1 25.537 -11.280 -35.950 1.00 -0.39 O HETATM 1008 N ACE A 1 24.172 -11.831 -37.623 1.00 -0.27 N HETATM 1009 CA ACE A 1 24.829 -13.133 -37.732 1.00 0.12 C HETATM 1010 C ACE A 1 24.319 -13.993 -38.854 1.00 0.20 C HETATM 1011 O ACE A 1 23.235 -13.850 -39.342 1.00 -0.39 O HETATM 1012 N ACE A 1 25.300 -14.785 -39.444 1.00 -0.26 N HETATM 1013 CA ACE A 1 25.037 -15.617 -40.631 1.00 0.13 C HETATM 1014 C ACE A 1 24.077 -16.829 -40.336 1.00 0.20 C HETATM 1015 O ACE A 1 23.410 -17.251 -41.270 1.00 -0.39 O HETATM 1016 N ACE A 1 23.961 -17.304 -39.140 1.00 -0.30 N HETATM 1017 H84 ACE A 1 23.348 -18.074 -38.965 1.00 0.18 H HETATM 1018 H85 ACE A 1 24.485 -16.901 -38.389 1.00 0.18 H HETATM 1019 CB ACE A 1 26.413 -16.098 -41.219 1.00 -0.00 C HETATM 1020 CG ACE A 1 26.301 -16.898 -42.512 1.00 0.00 C HETATM 1021 CD ACE A 1 26.077 -16.235 -43.866 1.00 0.04 C HETATM 1022 OE1 ACE A 1 25.536 -15.111 -43.944 1.00 -0.57 O HETATM 1023 OE2 ACE A 1 26.484 -16.831 -44.902 1.00 -0.57 O HETATM 1024 H82 ACE A 1 25.461 -17.594 -42.370 1.00 0.04 H HETATM 1025 H83 ACE A 1 27.238 -17.468 -42.602 1.00 0.04 H HETATM 1026 H80 ACE A 1 26.907 -16.729 -40.466 1.00 0.03 H HETATM 1027 H81 ACE A 1 27.032 -15.210 -41.416 1.00 0.03 H HETATM 1028 H79 ACE A 1 24.544 -14.985 -41.384 1.00 0.08 H HETATM 1029 H78 ACE A 1 26.218 -14.789 -39.047 1.00 0.19 H HETATM 1030 H76 ACE A 1 24.678 -13.675 -36.787 1.00 0.08 H HETATM 1031 H77 ACE A 1 25.904 -12.964 -37.890 1.00 0.08 H HETATM 1032 H75 ACE A 1 23.409 -11.585 -38.221 1.00 0.19 H HETATM 1033 CB ACE A 1 24.804 -8.637 -37.534 1.00 0.04 C HETATM 1034 CG ACE A 1 24.754 -9.252 -38.992 1.00 0.04 C HETATM 1035 OD1 ACE A 1 23.648 -9.399 -39.576 1.00 -0.57 O HETATM 1036 OD2 ACE A 1 25.801 -9.741 -39.475 1.00 -0.57 O HETATM 1037 H73 ACE A 1 25.841 -8.612 -37.168 1.00 0.05 H HETATM 1038 H74 ACE A 1 24.392 -7.617 -37.538 1.00 0.05 H HETATM 1039 H72 ACE A 1 22.924 -9.668 -37.051 1.00 0.08 H HETATM 1040 H71 ACE A 1 24.593 -9.063 -34.740 1.00 0.19 H HETATM 1041 H68 ACE A 1 24.033 -7.720 -33.239 1.00 0.08 H HETATM 1042 H67 ACE A 1 21.857 -6.022 -34.239 1.00 0.19 H HETATM 1043 CB ACE A 1 23.589 -2.749 -32.591 1.00 0.04 C HETATM 1044 CG ACE A 1 25.083 -2.754 -32.736 1.00 0.04 C HETATM 1045 OD1 ACE A 1 25.580 -2.905 -33.838 1.00 -0.57 O HETATM 1046 OD2 ACE A 1 25.753 -2.401 -31.744 1.00 -0.57 O HETATM 1047 H65 ACE A 1 23.336 -2.889 -31.530 1.00 0.05 H HETATM 1048 H66 ACE A 1 23.203 -1.778 -32.935 1.00 0.05 H HETATM 1049 H64 ACE A 1 23.395 -3.862 -34.403 1.00 0.08 H HETATM 1050 H63 ACE A 1 20.766 -3.771 -32.980 1.00 0.19 H HETATM 1051 H60 ACE A 1 19.615 -1.546 -33.652 1.00 0.08 H HETATM 1052 H59 ACE A 1 19.944 -1.387 -36.614 1.00 0.19 H HETATM 1053 CB ACE A 1 19.883 2.277 -36.349 1.00 -0.00 C HETATM 1054 CG1 ACE A 1 20.114 3.219 -37.629 1.00 -0.05 C HETATM 1055 CD1 ACE A 1 21.295 4.261 -37.440 1.00 -0.06 C HETATM 1056 H56 ACE A 1 21.396 4.870 -38.351 1.00 0.02 H HETATM 1057 H57 ACE A 1 22.235 3.720 -37.254 1.00 0.02 H HETATM 1058 H58 ACE A 1 21.073 4.915 -36.584 1.00 0.02 H HETATM 1059 H51 ACE A 1 19.186 3.776 -37.824 1.00 0.03 H HETATM 1060 H52 ACE A 1 20.347 2.581 -38.494 1.00 0.03 H HETATM 1061 CG2 ACE A 1 21.218 1.663 -35.919 1.00 -0.06 C HETATM 1062 H53 ACE A 1 21.059 1.018 -35.042 1.00 0.02 H HETATM 1063 H54 ACE A 1 21.924 2.466 -35.661 1.00 0.02 H HETATM 1064 H55 ACE A 1 21.629 1.064 -36.745 1.00 0.02 H HETATM 1065 H50 ACE A 1 19.442 2.860 -35.527 1.00 0.03 H HETATM 1066 H49 ACE A 1 19.413 0.594 -37.599 1.00 0.08 H HETATM 1067 H48 ACE A 1 17.032 1.925 -36.470 1.00 0.19 H HETATM 1068 CB ACE A 1 14.959 1.972 -39.345 1.00 -0.01 C HETATM 1069 CG1 ACE A 1 14.003 1.489 -38.195 1.00 -0.06 C HETATM 1070 H42 ACE A 1 13.162 0.929 -38.629 1.00 0.02 H HETATM 1071 H43 ACE A 1 13.619 2.362 -37.647 1.00 0.02 H HETATM 1072 H44 ACE A 1 14.560 0.838 -37.505 1.00 0.02 H HETATM 1073 CG2 ACE A 1 14.084 2.843 -40.150 1.00 -0.06 C HETATM 1074 H45 ACE A 1 14.652 3.248 -41.000 1.00 0.02 H HETATM 1075 H46 ACE A 1 13.717 3.671 -39.526 1.00 0.02 H HETATM 1076 H47 ACE A 1 13.230 2.260 -40.524 1.00 0.02 H HETATM 1077 H41 ACE A 1 15.334 1.126 -39.939 1.00 0.03 H HETATM 1078 H40 ACE A 1 15.831 3.226 -37.805 1.00 0.08 H HETATM 1079 H39 ACE A 1 16.863 3.574 -40.596 1.00 0.19 H HETATM 1080 CB ACE A 1 18.274 6.612 -40.308 1.00 -0.00 C HETATM 1081 CG1 ACE A 1 18.735 7.833 -41.187 1.00 -0.05 C HETATM 1082 CD1 ACE A 1 20.162 8.255 -40.893 1.00 -0.06 C HETATM 1083 H36 ACE A 1 20.431 9.109 -41.533 1.00 0.02 H HETATM 1084 H37 ACE A 1 20.842 7.415 -41.097 1.00 0.02 H HETATM 1085 H38 ACE A 1 20.247 8.547 -39.836 1.00 0.02 H HETATM 1086 H31 ACE A 1 18.067 8.684 -40.987 1.00 0.03 H HETATM 1087 H32 ACE A 1 18.662 7.551 -42.248 1.00 0.03 H HETATM 1088 CG2 ACE A 1 19.191 5.428 -40.659 1.00 -0.06 C HETATM 1089 H33 ACE A 1 18.901 4.550 -40.063 1.00 0.02 H HETATM 1090 H34 ACE A 1 20.235 5.694 -40.435 1.00 0.02 H HETATM 1091 H35 ACE A 1 19.093 5.193 -41.729 1.00 0.02 H HETATM 1092 H30 ACE A 1 18.442 6.889 -39.257 1.00 0.03 H HETATM 1093 H29 ACE A 1 16.681 5.738 -41.418 1.00 0.08 H HETATM 1094 H28 ACE A 1 15.569 7.473 -39.356 1.00 0.19 H HETATM 1095 CB ACE A 1 13.051 8.853 -41.542 1.00 0.02 C HETATM 1096 CG ACE A 1 12.101 8.130 -40.596 1.00 -0.04 C HETATM 1097 CD1 ACE A 1 12.313 6.772 -40.223 1.00 -0.06 C HETATM 1098 CE1 ACE A 1 11.474 6.143 -39.254 1.00 -0.07 C HETATM 1099 CZ ACE A 1 10.429 6.912 -38.719 1.00 -0.07 C HETATM 1100 CE2 ACE A 1 10.182 8.285 -39.077 1.00 -0.07 C HETATM 1101 CD2 ACE A 1 11.066 8.884 -40.026 1.00 -0.06 C HETATM 1102 H24 ACE A 1 10.936 9.923 -40.306 1.00 0.06 H HETATM 1103 H26 ACE A 1 9.359 8.841 -38.644 1.00 0.06 H HETATM 1104 H27 ACE A 1 9.770 6.446 -37.995 1.00 0.06 H HETATM 1105 H25 ACE A 1 11.637 5.117 -38.945 1.00 0.06 H HETATM 1106 H23 ACE A 1 13.120 6.210 -40.679 1.00 0.06 H HETATM 1107 H21 ACE A 1 13.136 8.273 -42.473 1.00 0.05 H HETATM 1108 H22 ACE A 1 12.641 9.849 -41.766 1.00 0.05 H HETATM 1109 H20 ACE A 1 14.391 9.092 -39.825 1.00 0.08 H HETATM 1110 H19 ACE A 1 15.769 10.242 -42.130 1.00 0.19 H HETATM 1111 CB ACE A 1 14.194 13.925 -41.540 1.00 -0.02 C HETATM 1112 H16 ACE A 1 14.627 14.120 -40.548 1.00 0.03 H HETATM 1113 H17 ACE A 1 13.104 13.810 -41.448 1.00 0.03 H HETATM 1114 H18 ACE A 1 14.419 14.768 -42.210 1.00 0.03 H HETATM 1115 H15 ACE A 1 15.869 12.806 -42.188 1.00 0.08 H HETATM 1116 H14 ACE A 1 13.345 12.750 -43.669 1.00 0.19 H HETATM 1117 CB ACE A 1 14.997 10.991 -46.970 1.00 0.04 C HETATM 1118 CG ACE A 1 15.747 9.658 -46.740 1.00 0.04 C HETATM 1119 OD1 ACE A 1 15.026 8.630 -46.564 1.00 -0.57 O HETATM 1120 OD2 ACE A 1 16.983 9.564 -46.768 1.00 -0.57 O HETATM 1121 H12 ACE A 1 15.738 11.792 -47.106 1.00 0.05 H HETATM 1122 H13 ACE A 1 14.386 10.898 -47.880 1.00 0.05 H HETATM 1123 H11 ACE A 1 13.439 10.484 -45.639 1.00 0.08 H HETATM 1124 H10 ACE A 1 13.585 13.231 -46.594 1.00 0.19 H HETATM 1125 CB ACE A 1 10.620 13.722 -47.956 1.00 -0.00 C HETATM 1126 CG ACE A 1 10.098 12.335 -48.301 1.00 0.00 C HETATM 1127 CD ACE A 1 8.860 11.889 -47.529 1.00 0.04 C HETATM 1128 OE1 ACE A 1 7.970 12.688 -47.132 1.00 -0.57 O HETATM 1129 OE2 ACE A 1 8.746 10.663 -47.467 1.00 -0.57 O HETATM 1130 H8 ACE A 1 10.901 11.611 -48.101 1.00 0.04 H HETATM 1131 H9 ACE A 1 9.852 12.322 -49.373 1.00 0.04 H HETATM 1132 H6 ACE A 1 11.464 13.956 -48.621 1.00 0.03 H HETATM 1133 H7 ACE A 1 9.813 14.452 -48.117 1.00 0.03 H HETATM 1134 H5 ACE A 1 10.182 13.921 -45.897 1.00 0.08 H HETATM 1135 H4 ACE A 1 12.125 15.615 -46.994 1.00 0.19 H CONECT 1 2 9 10 11 CONECT 9 1 CONECT 10 1 CONECT 11 1 CONECT 942 943 944 948 CONECT 943 942 CONECT 944 942 945 946 947 CONECT 945 944 CONECT 946 944 CONECT 947 944 CONECT 948 942 949 1135 CONECT 949 948 950 1125 1134 CONECT 950 949 951 952 CONECT 951 950 CONECT 952 950 953 1124 CONECT 953 952 954 1117 1123 CONECT 954 953 955 956 CONECT 955 954 CONECT 956 954 957 1116 CONECT 957 956 958 1111 1115 CONECT 958 957 959 960 CONECT 959 958 CONECT 960 958 961 1110 CONECT 961 960 962 1095 1109 CONECT 962 961 963 964 CONECT 963 962 CONECT 964 962 965 1094 CONECT 965 964 966 1080 1093 CONECT 966 965 967 968 CONECT 967 966 CONECT 968 966 969 1079 CONECT 969 968 970 1068 1078 CONECT 970 969 971 972 CONECT 971 970 CONECT 972 970 973 1067 CONECT 973 972 974 1053 1066 CONECT 974 973 975 976 CONECT 975 974 CONECT 976 974 977 1052 CONECT 977 976 978 986 1051 CONECT 978 977 979 984 985 CONECT 979 978 980 CONECT 980 979 981 982 983 CONECT 981 980 CONECT 982 980 CONECT 983 980 CONECT 984 978 CONECT 985 978 CONECT 986 977 987 988 CONECT 987 986 CONECT 988 986 989 1050 CONECT 989 988 990 1043 1049 CONECT 990 989 991 992 CONECT 991 990 CONECT 992 990 993 1042 CONECT 993 992 994 1002 1041 CONECT 994 993 995 1000 1001 CONECT 995 994 996 CONECT 996 995 997 998 999 CONECT 997 996 CONECT 998 996 CONECT 999 996 CONECT 1000 994 CONECT 1001 994 CONECT 1002 993 1003 1004 CONECT 1003 1002 CONECT 1004 1002 1005 1040 CONECT 1005 1004 1006 1033 1039 CONECT 1006 1005 1007 1008 CONECT 1007 1006 CONECT 1008 1006 1009 1032 CONECT 1009 1008 1010 1030 1031 CONECT 1010 1009 1011 1012 CONECT 1011 1010 CONECT 1012 1010 1013 1029 CONECT 1013 1012 1014 1019 1028 CONECT 1014 1013 1015 1016 CONECT 1015 1014 CONECT 1016 1014 1017 1018 CONECT 1017 1016 CONECT 1018 1016 CONECT 1019 1013 1020 1026 1027 CONECT 1020 1019 1021 1024 1025 CONECT 1021 1020 1022 1023 CONECT 1022 1021 CONECT 1023 1021 CONECT 1024 1020 CONECT 1025 1020 CONECT 1026 1019 CONECT 1027 1019 CONECT 1028 1013 CONECT 1029 1012 CONECT 1030 1009 CONECT 1031 1009 CONECT 1032 1008 CONECT 1033 1005 1034 1037 1038 CONECT 1034 1033 1035 1036 CONECT 1035 1034 CONECT 1036 1034 CONECT 1037 1033 CONECT 1038 1033 CONECT 1039 1005 CONECT 1040 1004 CONECT 1041 993 CONECT 1042 992 CONECT 1043 989 1044 1047 1048 CONECT 1044 1043 1045 1046 CONECT 1045 1044 CONECT 1046 1044 CONECT 1047 1043 CONECT 1048 1043 CONECT 1049 989 CONECT 1050 988 CONECT 1051 977 CONECT 1052 976 CONECT 1053 973 1054 1061 1065 CONECT 1054 1053 1055 1059 1060 CONECT 1055 1054 1056 1057 1058 CONECT 1056 1055 CONECT 1057 1055 CONECT 1058 1055 CONECT 1059 1054 CONECT 1060 1054 CONECT 1061 1053 1062 1063 1064 CONECT 1062 1061 CONECT 1063 1061 CONECT 1064 1061 CONECT 1065 1053 CONECT 1066 973 CONECT 1067 972 CONECT 1068 969 1069 1073 1077 CONECT 1069 1068 1070 1071 1072 CONECT 1070 1069 CONECT 1071 1069 CONECT 1072 1069 CONECT 1073 1068 1074 1075 1076 CONECT 1074 1073 CONECT 1075 1073 CONECT 1076 1073 CONECT 1077 1068 CONECT 1078 969 CONECT 1079 968 CONECT 1080 965 1081 1088 1092 CONECT 1081 1080 1082 1086 1087 CONECT 1082 1081 1083 1084 1085 CONECT 1083 1082 CONECT 1084 1082 CONECT 1085 1082 CONECT 1086 1081 CONECT 1087 1081 CONECT 1088 1080 1089 1090 1091 CONECT 1089 1088 CONECT 1090 1088 CONECT 1091 1088 CONECT 1092 1080 CONECT 1093 965 CONECT 1094 964 CONECT 1095 961 1096 1107 1108 CONECT 1096 1095 1097 1101 CONECT 1097 1096 1098 1106 CONECT 1098 1097 1099 1105 CONECT 1099 1098 1100 1104 CONECT 1100 1099 1101 1103 CONECT 1101 1096 1100 1102 CONECT 1102 1101 CONECT 1103 1100 CONECT 1104 1099 CONECT 1105 1098 CONECT 1106 1097 CONECT 1107 1095 CONECT 1108 1095 CONECT 1109 961 CONECT 1110 960 CONECT 1111 957 1112 1113 1114 CONECT 1112 1111 CONECT 1113 1111 CONECT 1114 1111 CONECT 1115 957 CONECT 1116 956 CONECT 1117 953 1118 1121 1122 CONECT 1118 1117 1119 1120 CONECT 1119 1118 CONECT 1120 1118 CONECT 1121 1117 CONECT 1122 1117 CONECT 1123 953 CONECT 1124 952 CONECT 1125 949 1126 1132 1133 CONECT 1126 1125 1127 1130 1131 CONECT 1127 1126 1128 1129 CONECT 1128 1127 CONECT 1129 1127 CONECT 1130 1126 CONECT 1131 1126 CONECT 1132 1125 CONECT 1133 1125 CONECT 1134 949 CONECT 1135 948 MASTER 0 0 0 0 0 0 0 0 1134 1 198 8 END
Display Options:
Structure:
Ligand 2D
Ligand 3D
Protein
Pocket-Ligand
Protein-Ligand
Goto PDB code:
3D presentation of molecule is powered by
3Dmol
, which supports all modern browsers and mobile devices via WebGL.
Hold mouse button:
left to rotate,middle to shift,right to zoom
Related entries of code: 2n9e
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB Code
Check Database
Protein Sequence Similarity
No similar entries are found!
Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
1a37
RCSB PDB
PDBbind
15-mer
1eol
RCSB PDB
PDBbind
15-mer
1j7z
RCSB PDB
PDBbind
15-mer
1j80
RCSB PDB
PDBbind
15-mer
1j81
RCSB PDB
PDBbind
15-mer
1jyc
RCSB PDB
PDBbind
15-mer
1kc5
RCSB PDB
PDBbind
15-mer
1kcs
RCSB PDB
PDBbind
15-mer
1klg
RCSB PDB
PDBbind
15-mer
1klu
RCSB PDB
PDBbind
15-mer
1kna
RCSB PDB
PDBbind
15-mer
1kne
RCSB PDB
PDBbind
15-mer
1om9
RCSB PDB
PDBbind
15-mer
1t08
RCSB PDB
PDBbind
15-mer
1t79
RCSB PDB
PDBbind
15-mer
1t7f
RCSB PDB
PDBbind
15-mer
1t7r
RCSB PDB
PDBbind
15-mer
1tet
RCSB PDB
PDBbind
15-mer
1w70
RCSB PDB
PDBbind
15-mer
1xhm
RCSB PDB
PDBbind
15-mer
2aq9
RCSB PDB
PDBbind
15-mer
2auc
RCSB PDB
PDBbind
15-mer
2bba
RCSB PDB
PDBbind
15-mer
2co0
RCSB PDB
PDBbind
15-mer
2d1x
RCSB PDB
PDBbind
15-mer
2f6j
RCSB PDB
PDBbind
15-mer
2fsa
RCSB PDB
PDBbind
15-mer
2fuu
RCSB PDB
PDBbind
15-mer
2jk9
RCSB PDB
PDBbind
15-mer
2k00
RCSB PDB
PDBbind
15-mer
2ksp
RCSB PDB
PDBbind
15-mer
2kwn
RCSB PDB
PDBbind
15-mer
2l11
RCSB PDB
PDBbind
15-mer
2l12
RCSB PDB
PDBbind
15-mer
2l1b
RCSB PDB
PDBbind
15-mer
2lbm
RCSB PDB
PDBbind
15-mer
2lgf
RCSB PDB
PDBbind
15-mer
2ltx
RCSB PDB
PDBbind
15-mer
2lty
RCSB PDB
PDBbind
15-mer
2ltz
RCSB PDB
PDBbind
15-mer
2m41
RCSB PDB
PDBbind
15-mer
2mwo
RCSB PDB
PDBbind
15-mer
2mwy
RCSB PDB
PDBbind
15-mer
2pmc
RCSB PDB
PDBbind
15-mer
2rnw
RCSB PDB
PDBbind
15-mer
2rny
RCSB PDB
PDBbind
15-mer
2vwf
RCSB PDB
PDBbind
15-mer
2w0p
RCSB PDB
PDBbind
15-mer
2xxn
RCSB PDB
PDBbind
15-mer
2z5s
RCSB PDB
PDBbind
15-mer
2z5t
RCSB PDB
PDBbind
15-mer
3b95
RCSB PDB
PDBbind
15-mer
3btr
RCSB PDB
PDBbind
15-mer
3bu6
RCSB PDB
PDBbind
15-mer
3cfs
RCSB PDB
PDBbind
15-mer
3dab
RCSB PDB
PDBbind
15-mer
3fdt
RCSB PDB
PDBbind
15-mer
3ghe
RCSB PDB
PDBbind
15-mer
3gv6
RCSB PDB
PDBbind
15-mer
3h1z
RCSB PDB
PDBbind
15-mer
3h91
RCSB PDB
PDBbind
15-mer
3hqh
RCSB PDB
PDBbind
15-mer
3jpx
RCSB PDB
PDBbind
15-mer
3l3q
RCSB PDB
PDBbind
15-mer
3l6f
RCSB PDB
PDBbind
15-mer
3m17
RCSB PDB
PDBbind
15-mer
3o6l
RCSB PDB
PDBbind
15-mer
3ql9
RCSB PDB
PDBbind
15-mer
3qlc
RCSB PDB
PDBbind
15-mer
3qo2
RCSB PDB
PDBbind
15-mer
3qxd
RCSB PDB
PDBbind
15-mer
3r93
RCSB PDB
PDBbind
15-mer
3uig
RCSB PDB
PDBbind
15-mer
3uih
RCSB PDB
PDBbind
15-mer
3uij
RCSB PDB
PDBbind
15-mer
3wp0
RCSB PDB
PDBbind
15-mer
3wsy
RCSB PDB
PDBbind
15-mer
4b4n
RCSB PDB
PDBbind
15-mer
4bxu
RCSB PDB
PDBbind
15-mer
4cy1
RCSB PDB
PDBbind
15-mer
4dma
RCSB PDB
PDBbind
15-mer
4dx9
RCSB PDB
PDBbind
15-mer
4ezo
RCSB PDB
PDBbind
15-mer
4ft2
RCSB PDB
PDBbind
15-mer
4gnf
RCSB PDB
PDBbind
15-mer
4gng
RCSB PDB
PDBbind
15-mer
4hfz
RCSB PDB
PDBbind
15-mer
4iur
RCSB PDB
PDBbind
15-mer
4iut
RCSB PDB
PDBbind
15-mer
4iuu
RCSB PDB
PDBbind
15-mer
4iuv
RCSB PDB
PDBbind
15-mer
4j8s
RCSB PDB
PDBbind
15-mer
4k0u
RCSB PDB
PDBbind
15-mer
4n3w
RCSB PDB
PDBbind
15-mer
4n5t
RCSB PDB
PDBbind
15-mer
4nb3
RCSB PDB
PDBbind
15-mer
4nmx
RCSB PDB
PDBbind
15-mer
4nw2
RCSB PDB
PDBbind
15-mer
4o36
RCSB PDB
PDBbind
15-mer
4o37
RCSB PDB
PDBbind
15-mer
4o3u
RCSB PDB
PDBbind
15-mer
4o42
RCSB PDB
PDBbind
15-mer
4o45
RCSB PDB
PDBbind
15-mer
4os1
RCSB PDB
PDBbind
15-mer
4os4
RCSB PDB
PDBbind
15-mer
4os5
RCSB PDB
PDBbind
15-mer
4os7
RCSB PDB
PDBbind
15-mer
4psx
RCSB PDB
PDBbind
15-mer
4r1e
RCSB PDB
PDBbind
15-mer
4r3s
RCSB PDB
PDBbind
15-mer
4rrv
RCSB PDB
PDBbind
15-mer
4u0a
RCSB PDB
PDBbind
15-mer
4u0b
RCSB PDB
PDBbind
15-mer
4u6x
RCSB PDB
PDBbind
15-mer
4u6y
RCSB PDB
PDBbind
15-mer
4xyn
RCSB PDB
PDBbind
15-mer
5cfa
RCSB PDB
PDBbind
15-mer
5cin
RCSB PDB
PDBbind
15-mer
5cqx
RCSB PDB
PDBbind
15-mer
5dif
RCSB PDB
PDBbind
15-mer
5epp
RCSB PDB
PDBbind
15-mer
5etf
RCSB PDB
PDBbind
15-mer
5fb0
RCSB PDB
PDBbind
15-mer
5fb1
RCSB PDB
PDBbind
15-mer
5h5q
RCSB PDB
PDBbind
15-mer
5h5r
RCSB PDB
PDBbind
15-mer
5ix1
RCSB PDB
PDBbind
15-mer
5izu
RCSB PDB
PDBbind
15-mer
5j19
RCSB PDB
PDBbind
15-mer
5j9k
RCSB PDB
PDBbind
15-mer
5jlz
RCSB PDB
PDBbind
15-mer
5ksu
RCSB PDB
PDBbind
15-mer
5ksv
RCSB PDB
PDBbind
15-mer
5kzp
RCSB PDB
PDBbind
15-mer
5lax
RCSB PDB
PDBbind
15-mer
5mlo
RCSB PDB
PDBbind
15-mer
5o45
RCSB PDB
PDBbind
15-mer
5svz
RCSB PDB
PDBbind
15-mer
5t1i
RCSB PDB
PDBbind
15-mer
5twg
RCSB PDB
PDBbind
15-mer
5u66
RCSB PDB
PDBbind
15-mer
5ul6
RCSB PDB
PDBbind
15-mer
5uwj
RCSB PDB
PDBbind
15-mer
5v4b
RCSB PDB
PDBbind
15-mer
5vb9
RCSB PDB
PDBbind
15-mer
5vzy
RCSB PDB
PDBbind
15-mer
5wir
RCSB PDB
PDBbind
15-mer
5ypo
RCSB PDB
PDBbind
15-mer
5znp
RCSB PDB
PDBbind
15-mer
5zuj
RCSB PDB
PDBbind
15-mer
6atv
RCSB PDB
PDBbind
15-mer
6b5m
RCSB PDB
PDBbind
15-mer
6b5o
RCSB PDB
PDBbind
15-mer
6b5r
RCSB PDB
PDBbind
15-mer
6b5t
RCSB PDB
PDBbind
15-mer
6biz
RCSB PDB
PDBbind
15-mer
6f0y
RCSB PDB
PDBbind
15-mer
6rmm
RCSB PDB
PDBbind
15-mer
6rml
RCSB PDB
PDBbind
15-mer
6q9t
RCSB PDB
PDBbind
15-mer
6hol
RCSB PDB
PDBbind
15-mer
6e5x
RCSB PDB
PDBbind
15-mer
6bnt
RCSB PDB
PDBbind
15-mer
5zk9
RCSB PDB
PDBbind
15-mer
5zjz
RCSB PDB
PDBbind
15-mer
5vtb
RCSB PDB
PDBbind
15-mer
6a5e
RCSB PDB
PDBbind
15-mer
Entry Information
PDB ID
2n9e
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Small ubiquitin-related modifier 2, SUMO-2
Ligand Name
15-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=9uM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) J.Biol.Chem. Vol. 291: pp. 4417-4428
Ligand Properties
Formula
C
6
1
H
9
6
N
1
4
O
3
2
P
2
Molecular Weight
1599.440
Exact Mass
1598.580
No. of atoms
205
No. of bonds
205
Polar Surface Area
774.91
LOGP Value
-0.39 (
Computed with XLOGP3
)
-2.29 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 14
No. of Hydrogen Bond Acceptors: 30
No. of Rotatable Bonds: 57
No. of Nitrogen and Oxygen Atoms: 46
No. of Rings: 1
Canonical SMILES
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)CCC(=O)O)CC(=O)O)COP(O)(O)O)CC(=O)O)COP(O)(O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC(=O)O)CC(=O)O)C)Cc1ccccc1)C
InChI String
InChI=1S/C61H98N14O32P2/c1-9-28(5)48(60(98)72-40(26-107-109(103,104)105)58(96)70-38(23-46(86)87)55(93)71-39(25-106-108(100,101)102)57(95)68-36(21-44(82)83)52(90)63-24-41(77)66-33(50(62)88)16-18-42(78)79)75-59(97)47(27(3)4)73-61(99)49(29(6)10-2)74-56(94)35(20-32-14-12-11-13-15-32)67-51(89)30(7)64-54(92)37(22-45(84)85)69-53(91)34(65-31(8)76)17-19-43(80)81/h11-15,27-30,33-40,47-49,100-105,108-109H,9-10,16-26H2,1-8H3,(H2,62,88)(H,63,90)(H,64,92)(H,65,76)(H,66,77)(H,67,89)(H,68,95)(H,69,91)(H,70,96)(H,71,93)(H,72,98)(H,73,99)(H,74,94)(H,75,97)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)/t28-,29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,47-,48-,49-/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):
Q96RL1
P61956
Entrez Gene ID
NCBI Entrez Gene ID:
51720
6613
ASD
Information of known allosteric effects of PDB entries
This site has been visited
times since Nov 2007.
Copyright ©2007-2024 涓婃捣鐩堣禌鎬濅俊鎭鎶鏈夐檺鍏徃 缃戠珯澶囨鍙凤細
娌狪CP澶2021015625鍙-3
娌叕缃戝畨澶囷細
姝e湪鐢宠涓
Technical Support锛堟妧鏈敮鎸侊級:
yingsaisi@foxmail.com