Browse entries in the PDBbind-CN Database
HEADER 5VK0_COMPLEX COMPND 5VK0_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 85 GLU THR LEU VAL ARG PRO LYS PRO LEU LEU LEU LYS LEU SEQRES 2 A 85 LEU LYS SER VAL GLY ALA GLN LYS ASP THR TYR THR MET SEQRES 3 A 85 LYS GLU VAL LEU PHE TYR LEU GLY GLN TYR ILE MET THR SEQRES 4 A 85 LYS ARG LEU TYR ASP GLU LYS GLN GLN HIS ILE VAL TYR SEQRES 5 A 85 CYS SER ASN ASP LEU LEU GLY ASP LEU PHE GLY VAL PRO SEQRES 6 A 85 SER PHE SER VAL LYS GLU HIS ARG LYS ILE TYR THR MET SEQRES 7 A 85 ILE TYR ARG ASN LEU VAL VAL HET ACE A 111 211 ATOM 1 N GLU A 25 -10.155 -40.054 -25.136 1.00 38.02 N ATOM 2 CA GLU A 25 -11.293 -39.239 -25.683 1.00 38.20 C ATOM 3 C GLU A 25 -10.677 -38.221 -26.660 1.00 36.56 C ATOM 4 O GLU A 25 -10.602 -37.030 -26.352 1.00 35.18 O ATOM 5 CB GLU A 25 -12.085 -38.544 -24.542 1.00 39.11 C ATOM 6 CG GLU A 25 -12.374 -39.394 -23.283 1.00 41.06 C ATOM 7 CD GLU A 25 -13.835 -39.324 -22.791 1.00 42.03 C ATOM 8 OE1 GLU A 25 -14.106 -38.686 -21.752 1.00 42.39 O ATOM 9 OE2 GLU A 25 -14.721 -39.904 -23.450 1.00 43.20 O ATOM 10 HN3 GLU A 25 -9.486 -39.427 -24.645 1.00 0.00 H ATOM 11 HN2 GLU A 25 -9.669 -40.538 -25.918 1.00 0.00 H ATOM 12 HN1 GLU A 25 -10.525 -40.759 -24.467 1.00 0.00 H ATOM 13 N THR A 26 -10.216 -38.707 -27.821 1.00 35.90 N ATOM 14 CA THR A 26 -9.193 -38.000 -28.693 1.00 35.28 C ATOM 15 C THR A 26 -8.337 -36.872 -27.993 1.00 33.07 C ATOM 16 O THR A 26 -8.831 -35.783 -27.703 1.00 33.96 O ATOM 17 CB THR A 26 -9.807 -37.446 -30.030 1.00 35.42 C ATOM 18 OG1 THR A 26 -10.631 -38.415 -30.672 1.00 36.90 O ATOM 19 CG2 THR A 26 -8.709 -37.047 -31.046 1.00 34.48 C ATOM 20 HG1 THR A 26 -10.999 -38.032 -31.508 1.00 0.00 H ATOM 21 H THR A 26 -10.582 -39.625 -28.145 1.00 0.00 H ATOM 22 N LEU A 27 -7.068 -37.156 -27.694 1.00 31.58 N ATOM 23 CA LEU A 27 -6.175 -36.191 -27.086 1.00 28.86 C ATOM 24 C LEU A 27 -5.458 -35.632 -28.264 1.00 27.77 C ATOM 25 O LEU A 27 -5.192 -36.393 -29.213 1.00 28.51 O ATOM 26 CB LEU A 27 -5.120 -36.838 -26.223 1.00 28.00 C ATOM 27 CG LEU A 27 -5.429 -37.749 -25.018 1.00 28.01 C ATOM 28 CD1 LEU A 27 -4.208 -38.579 -24.611 1.00 27.19 C ATOM 29 CD2 LEU A 27 -5.911 -36.980 -23.802 1.00 28.26 C ATOM 30 H LEU A 27 -6.706 -38.108 -27.906 1.00 0.00 H ATOM 31 N VAL A 28 -5.062 -34.366 -28.166 1.00 25.07 N ATOM 32 CA VAL A 28 -4.431 -33.644 -29.243 1.00 24.42 C ATOM 33 C VAL A 28 -2.960 -33.360 -28.912 1.00 22.95 C ATOM 34 O VAL A 28 -2.509 -33.335 -27.719 1.00 23.04 O ATOM 35 CB VAL A 28 -5.208 -32.328 -29.631 1.00 24.20 C ATOM 36 CG1 VAL A 28 -6.732 -32.563 -29.648 1.00 25.34 C ATOM 37 CG2 VAL A 28 -4.921 -31.143 -28.743 1.00 23.13 C ATOM 38 H VAL A 28 -5.216 -33.870 -27.265 1.00 0.00 H ATOM 39 N ARG A 29 -2.230 -33.091 -29.965 1.00 21.20 N ATOM 40 CA ARG A 29 -0.790 -32.992 -29.918 1.00 20.92 C ATOM 41 C ARG A 29 -0.454 -31.631 -30.466 1.00 19.07 C ATOM 42 O ARG A 29 -0.495 -31.468 -31.679 1.00 18.98 O ATOM 43 CB ARG A 29 -0.154 -34.050 -30.804 1.00 21.10 C ATOM 44 CG ARG A 29 1.272 -34.420 -30.483 1.00 21.95 C ATOM 45 CD ARG A 29 1.697 -35.667 -31.227 1.00 21.58 C ATOM 46 NE ARG A 29 1.228 -36.929 -30.650 1.00 21.90 N ATOM 47 CZ ARG A 29 1.805 -37.581 -29.643 1.00 21.62 C ATOM 48 NH1 ARG A 29 2.905 -37.115 -29.030 1.00 22.03 N ATOM 49 NH2 ARG A 29 1.247 -38.689 -29.178 1.00 24.13 N ATOM 50 HE ARG A 29 0.372 -37.351 -31.062 1.00 0.00 H ATOM 51 HH12 ARG A 29 3.330 -37.651 -28.246 1.00 0.00 H ATOM 52 HH11 ARG A 29 3.332 -36.219 -29.339 1.00 0.00 H ATOM 53 HH22 ARG A 29 1.691 -39.204 -28.392 1.00 0.00 H ATOM 54 HH21 ARG A 29 0.365 -39.043 -29.599 1.00 0.00 H ATOM 55 H ARG A 29 -2.709 -32.942 -30.876 1.00 0.00 H ATOM 56 N PRO A 30 -0.099 -30.676 -29.598 1.00 19.17 N ATOM 57 CA PRO A 30 0.336 -29.413 -30.174 1.00 18.47 C ATOM 58 C PRO A 30 1.601 -29.543 -31.059 1.00 18.05 C ATOM 59 O PRO A 30 2.472 -30.434 -30.873 1.00 17.91 O ATOM 60 CB PRO A 30 0.546 -28.512 -28.947 1.00 18.97 C ATOM 61 CG PRO A 30 -0.429 -29.054 -27.912 1.00 18.73 C ATOM 62 CD PRO A 30 -0.511 -30.529 -28.192 1.00 19.25 C ATOM 63 N LYS A 31 1.623 -28.678 -32.064 1.00 18.32 N ATOM 64 CA LYS A 31 2.774 -28.483 -32.905 1.00 18.94 C ATOM 65 C LYS A 31 3.802 -27.619 -32.143 1.00 18.06 C ATOM 66 O LYS A 31 3.492 -27.039 -31.062 1.00 17.70 O ATOM 67 CB LYS A 31 2.328 -27.881 -34.266 1.00 19.14 C ATOM 68 CG LYS A 31 1.474 -28.806 -35.160 1.00 19.89 C ATOM 69 CD LYS A 31 1.019 -28.211 -36.523 1.00 20.86 C ATOM 70 CE LYS A 31 0.442 -29.294 -37.433 1.00 21.60 C ATOM 71 NZ LYS A 31 -0.307 -28.706 -38.604 1.00 21.64 N ATOM 72 HZ1 LYS A 31 -1.093 -28.122 -38.253 1.00 0.00 H ATOM 73 HZ2 LYS A 31 0.339 -28.117 -39.167 1.00 0.00 H ATOM 74 HZ3 LYS A 31 -0.682 -29.475 -39.196 1.00 0.00 H ATOM 75 H LYS A 31 0.769 -28.115 -32.253 1.00 0.00 H ATOM 76 N PRO A 32 5.021 -27.456 -32.720 1.00 18.61 N ATOM 77 CA PRO A 32 6.106 -27.054 -31.804 1.00 18.97 C ATOM 78 C PRO A 32 6.011 -25.680 -31.201 1.00 18.91 C ATOM 79 O PRO A 32 6.215 -25.545 -29.991 1.00 19.34 O ATOM 80 CB PRO A 32 7.381 -27.312 -32.631 1.00 19.44 C ATOM 81 CG PRO A 32 6.976 -28.385 -33.537 1.00 19.80 C ATOM 82 CD PRO A 32 5.572 -28.073 -33.942 1.00 19.24 C ATOM 83 N LEU A 33 5.573 -24.686 -31.957 1.00 18.53 N ATOM 84 CA LEU A 33 5.384 -23.366 -31.409 1.00 19.17 C ATOM 85 C LEU A 33 4.230 -23.335 -30.351 1.00 17.70 C ATOM 86 O LEU A 33 4.360 -22.719 -29.315 1.00 15.36 O ATOM 87 CB LEU A 33 5.261 -22.371 -32.590 1.00 20.53 C ATOM 88 CG LEU A 33 6.491 -22.312 -33.537 1.00 21.32 C ATOM 89 CD1 LEU A 33 6.187 -21.515 -34.813 1.00 22.68 C ATOM 90 CD2 LEU A 33 7.759 -21.763 -32.860 1.00 22.44 C ATOM 91 H LEU A 33 5.362 -24.860 -32.961 1.00 0.00 H ATOM 92 N LEU A 34 3.122 -24.057 -30.575 1.00 18.01 N ATOM 93 CA LEU A 34 2.079 -24.025 -29.569 1.00 17.02 C ATOM 94 C LEU A 34 2.452 -24.798 -28.340 1.00 17.51 C ATOM 95 O LEU A 34 2.037 -24.401 -27.281 1.00 18.85 O ATOM 96 CB LEU A 34 0.683 -24.459 -30.059 1.00 17.29 C ATOM 97 CG LEU A 34 -0.410 -24.574 -28.934 1.00 17.74 C ATOM 98 CD1 LEU A 34 -0.697 -23.281 -28.171 1.00 17.82 C ATOM 99 CD2 LEU A 34 -1.711 -25.156 -29.473 1.00 18.52 C ATOM 100 H LEU A 34 3.015 -24.621 -31.442 1.00 0.00 H ATOM 101 N LEU A 35 3.132 -25.926 -28.474 1.00 17.60 N ATOM 102 CA LEU A 35 3.639 -26.656 -27.324 1.00 18.49 C ATOM 103 C LEU A 35 4.657 -25.804 -26.555 1.00 19.73 C ATOM 104 O LEU A 35 4.682 -25.818 -25.324 1.00 22.04 O ATOM 105 CB LEU A 35 4.257 -27.978 -27.762 1.00 18.79 C ATOM 106 CG LEU A 35 4.737 -28.885 -26.628 1.00 18.43 C ATOM 107 CD1 LEU A 35 3.571 -29.356 -25.786 1.00 18.42 C ATOM 108 CD2 LEU A 35 5.592 -30.049 -27.167 1.00 19.05 C ATOM 109 H LEU A 35 3.308 -26.300 -29.428 1.00 0.00 H ATOM 110 N LYS A 36 5.472 -25.048 -27.266 1.00 20.07 N ATOM 111 CA LYS A 36 6.458 -24.175 -26.580 1.00 21.34 C ATOM 112 C LYS A 36 5.690 -23.167 -25.735 1.00 21.15 C ATOM 113 O LYS A 36 6.090 -22.925 -24.610 1.00 21.85 O ATOM 114 CB LYS A 36 7.352 -23.459 -27.595 1.00 21.35 C ATOM 115 CG LYS A 36 8.434 -22.572 -26.973 1.00 23.46 C ATOM 116 CD LYS A 36 9.099 -21.675 -27.997 1.00 24.52 C ATOM 117 CE LYS A 36 10.273 -20.941 -27.355 1.00 25.63 C ATOM 118 NZ LYS A 36 11.460 -21.833 -27.143 1.00 26.18 N ATOM 119 HZ1 LYS A 36 11.193 -22.620 -26.518 1.00 0.00 H ATOM 120 HZ2 LYS A 36 11.778 -22.208 -28.059 1.00 0.00 H ATOM 121 HZ3 LYS A 36 12.229 -21.287 -26.705 1.00 0.00 H ATOM 122 H LYS A 36 5.424 -25.064 -28.305 1.00 0.00 H ATOM 123 N LEU A 37 4.612 -22.614 -26.307 1.00 19.85 N ATOM 124 CA LEU A 37 3.768 -21.620 -25.700 1.00 20.33 C ATOM 125 C LEU A 37 3.198 -22.236 -24.448 1.00 20.74 C ATOM 126 O LEU A 37 3.263 -21.641 -23.376 1.00 22.18 O ATOM 127 CB LEU A 37 2.587 -21.222 -26.572 1.00 19.29 C ATOM 128 CG LEU A 37 1.701 -20.076 -26.059 1.00 19.96 C ATOM 129 CD1 LEU A 37 1.047 -19.316 -27.173 1.00 18.11 C ATOM 130 CD2 LEU A 37 0.634 -20.518 -25.055 1.00 19.19 C ATOM 131 H LEU A 37 4.366 -22.929 -27.267 1.00 0.00 H ATOM 132 N LEU A 38 2.633 -23.432 -24.606 1.00 20.30 N ATOM 133 CA LEU A 38 1.965 -24.108 -23.500 1.00 20.74 C ATOM 134 C LEU A 38 2.872 -24.424 -22.340 1.00 21.72 C ATOM 135 O LEU A 38 2.404 -24.337 -21.224 1.00 21.28 O ATOM 136 CB LEU A 38 1.297 -25.416 -23.915 1.00 20.48 C ATOM 137 CG LEU A 38 0.063 -25.383 -24.781 1.00 20.78 C ATOM 138 CD1 LEU A 38 -0.410 -26.808 -25.100 1.00 20.89 C ATOM 139 CD2 LEU A 38 -1.051 -24.567 -24.193 1.00 20.68 C ATOM 140 H LEU A 38 2.669 -23.893 -25.537 1.00 0.00 H ATOM 141 N LYS A 39 4.131 -24.767 -22.631 1.00 22.97 N ATOM 142 CA LYS A 39 5.120 -25.240 -21.679 1.00 24.04 C ATOM 143 C LYS A 39 5.456 -23.989 -20.954 1.00 25.74 C ATOM 144 O LYS A 39 5.447 -24.021 -19.752 1.00 28.01 O ATOM 145 CB LYS A 39 6.396 -25.855 -22.333 1.00 23.41 C ATOM 146 CG LYS A 39 6.656 -27.373 -22.206 1.00 23.13 C ATOM 147 CD LYS A 39 7.059 -28.069 -23.517 1.00 22.96 C ATOM 148 CE LYS A 39 8.126 -29.193 -23.486 1.00 23.09 C ATOM 149 NZ LYS A 39 8.326 -29.902 -24.837 1.00 22.72 N ATOM 150 HZ1 LYS A 39 7.429 -30.337 -25.135 1.00 0.00 H ATOM 151 HZ2 LYS A 39 8.630 -29.208 -25.550 1.00 0.00 H ATOM 152 HZ3 LYS A 39 9.053 -30.639 -24.736 1.00 0.00 H ATOM 153 H LYS A 39 4.427 -24.688 -23.625 1.00 0.00 H ATOM 154 N SER A 40 5.632 -22.864 -21.649 1.00 24.93 N ATOM 155 CA SER A 40 6.224 -21.695 -20.978 1.00 25.85 C ATOM 156 C SER A 40 5.564 -21.253 -19.689 1.00 25.79 C ATOM 157 O SER A 40 6.267 -20.702 -18.847 1.00 25.23 O ATOM 158 CB SER A 40 6.337 -20.473 -21.872 1.00 26.30 C ATOM 159 OG SER A 40 5.085 -19.960 -22.215 1.00 27.31 O ATOM 160 HG SER A 40 4.568 -20.652 -22.699 1.00 0.00 H ATOM 161 H SER A 40 5.355 -22.814 -22.650 1.00 0.00 H ATOM 162 N VAL A 41 4.253 -21.537 -19.557 1.00 25.05 N ATOM 163 CA VAL A 41 3.404 -21.168 -18.416 1.00 25.24 C ATOM 164 C VAL A 41 2.865 -22.325 -17.560 1.00 26.38 C ATOM 165 O VAL A 41 1.796 -22.252 -16.930 1.00 26.78 O ATOM 166 CB VAL A 41 2.233 -20.274 -18.872 1.00 24.25 C ATOM 167 CG1 VAL A 41 2.715 -18.836 -19.046 1.00 23.47 C ATOM 168 CG2 VAL A 41 1.532 -20.877 -20.069 1.00 23.30 C ATOM 169 H VAL A 41 3.802 -22.064 -20.332 1.00 0.00 H ATOM 170 N GLY A 42 3.676 -23.351 -17.473 1.00 26.78 N ATOM 171 CA GLY A 42 3.417 -24.454 -16.618 1.00 28.16 C ATOM 172 C GLY A 42 3.342 -25.838 -17.177 1.00 27.64 C ATOM 173 O GLY A 42 3.614 -26.772 -16.429 1.00 27.51 O ATOM 174 H GLY A 42 4.540 -23.357 -18.051 1.00 0.00 H ATOM 175 N ALA A 43 2.928 -26.004 -18.444 1.00 26.34 N ATOM 176 CA ALA A 43 2.408 -27.321 -18.866 1.00 26.20 C ATOM 177 C ALA A 43 3.448 -28.398 -18.996 1.00 26.77 C ATOM 178 O ALA A 43 4.577 -28.142 -19.368 1.00 25.09 O ATOM 179 CB ALA A 43 1.561 -27.228 -20.109 1.00 25.82 C ATOM 180 H ALA A 43 2.973 -25.215 -19.120 1.00 0.00 H ATOM 181 N GLN A 44 3.066 -29.611 -18.621 1.00 26.63 N ATOM 182 CA GLN A 44 4.058 -30.672 -18.431 1.00 29.06 C ATOM 183 C GLN A 44 4.236 -31.736 -19.452 1.00 28.68 C ATOM 184 O GLN A 44 5.089 -32.633 -19.274 1.00 30.75 O ATOM 185 CB GLN A 44 3.702 -31.368 -17.180 1.00 30.04 C ATOM 186 CG GLN A 44 3.809 -30.364 -16.071 1.00 30.65 C ATOM 187 CD GLN A 44 4.471 -30.997 -14.943 1.00 31.45 C ATOM 188 OE1 GLN A 44 5.602 -30.660 -14.604 1.00 33.60 O ATOM 189 NE2 GLN A 44 3.825 -32.006 -14.413 1.00 31.44 N ATOM 190 HE22 GLN A 44 2.868 -32.242 -14.744 1.00 0.00 H ATOM 191 HE21 GLN A 44 4.270 -32.571 -13.662 1.00 0.00 H ATOM 192 H GLN A 44 2.058 -29.810 -18.461 1.00 0.00 H ATOM 193 N LYS A 45 3.439 -31.676 -20.504 1.00 27.04 N ATOM 194 CA LYS A 45 3.222 -32.811 -21.307 1.00 25.38 C ATOM 195 C LYS A 45 3.163 -32.431 -22.818 1.00 25.20 C ATOM 196 O LYS A 45 3.347 -31.275 -23.184 1.00 25.15 O ATOM 197 CB LYS A 45 1.989 -33.567 -20.788 1.00 25.56 C ATOM 198 CG LYS A 45 0.728 -32.775 -20.613 1.00 25.10 C ATOM 199 CD LYS A 45 -0.446 -33.646 -20.221 1.00 25.64 C ATOM 200 CE LYS A 45 -1.739 -32.805 -20.230 1.00 25.32 C ATOM 201 NZ LYS A 45 -2.958 -33.648 -20.049 1.00 26.82 N ATOM 202 HZ1 LYS A 45 -3.016 -34.341 -20.822 1.00 0.00 H ATOM 203 HZ2 LYS A 45 -2.901 -34.146 -19.138 1.00 0.00 H ATOM 204 HZ3 LYS A 45 -3.803 -33.041 -20.062 1.00 0.00 H ATOM 205 H LYS A 45 2.967 -30.780 -20.741 1.00 0.00 H ATOM 206 N ASP A 46 3.005 -33.449 -23.645 1.00 24.65 N ATOM 207 CA ASP A 46 2.970 -33.353 -25.089 1.00 25.34 C ATOM 208 C ASP A 46 1.589 -33.458 -25.664 1.00 23.09 C ATOM 209 O ASP A 46 1.378 -32.966 -26.741 1.00 22.77 O ATOM 210 CB ASP A 46 3.807 -34.464 -25.731 1.00 26.81 C ATOM 211 CG ASP A 46 5.218 -34.052 -25.997 1.00 27.59 C ATOM 212 OD1 ASP A 46 5.843 -33.232 -25.231 1.00 29.26 O ATOM 213 OD2 ASP A 46 5.724 -34.644 -26.955 1.00 30.27 O ATOM 214 H ASP A 46 2.897 -34.394 -23.225 1.00 0.00 H ATOM 215 N THR A 47 0.697 -34.175 -24.987 1.00 23.28 N ATOM 216 CA THR A 47 -0.657 -34.413 -25.443 1.00 23.14 C ATOM 217 C THR A 47 -1.684 -33.930 -24.359 1.00 22.99 C ATOM 218 O THR A 47 -1.433 -33.940 -23.158 1.00 23.83 O ATOM 219 CB THR A 47 -0.800 -35.905 -25.822 1.00 25.30 C ATOM 220 OG1 THR A 47 0.126 -36.266 -26.863 1.00 26.19 O ATOM 221 CG2 THR A 47 -2.113 -36.196 -26.333 1.00 25.56 C ATOM 222 HG1 THR A 47 0.013 -37.224 -27.086 1.00 0.00 H ATOM 223 H THR A 47 0.988 -34.588 -24.078 1.00 0.00 H ATOM 224 N TYR A 48 -2.841 -33.504 -24.824 1.00 22.61 N ATOM 225 CA TYR A 48 -3.841 -32.767 -24.050 1.00 22.99 C ATOM 226 C TYR A 48 -5.208 -33.045 -24.608 1.00 23.52 C ATOM 227 O TYR A 48 -5.331 -33.387 -25.800 1.00 23.38 O ATOM 228 CB TYR A 48 -3.611 -31.283 -24.294 1.00 22.81 C ATOM 229 CG TYR A 48 -2.278 -30.794 -23.846 1.00 22.46 C ATOM 230 CD1 TYR A 48 -2.111 -30.397 -22.543 1.00 24.04 C ATOM 231 CD2 TYR A 48 -1.157 -30.804 -24.691 1.00 23.03 C ATOM 232 CE1 TYR A 48 -0.913 -29.960 -22.071 1.00 24.60 C ATOM 233 CE2 TYR A 48 0.082 -30.340 -24.230 1.00 23.00 C ATOM 234 CZ TYR A 48 0.193 -29.941 -22.895 1.00 24.54 C ATOM 235 OH TYR A 48 1.361 -29.507 -22.260 1.00 23.20 O ATOM 236 HH TYR A 48 2.041 -30.226 -22.294 1.00 0.00 H ATOM 237 H TYR A 48 -3.061 -33.708 -25.820 1.00 0.00 H ATOM 238 N THR A 49 -6.207 -32.696 -23.811 1.00 24.12 N ATOM 239 CA THR A 49 -7.538 -32.395 -24.308 1.00 26.07 C ATOM 240 C THR A 49 -7.562 -30.970 -24.803 1.00 26.67 C ATOM 241 O THR A 49 -6.654 -30.215 -24.401 1.00 26.06 O ATOM 242 CB THR A 49 -8.612 -32.527 -23.203 1.00 27.35 C ATOM 243 OG1 THR A 49 -8.407 -31.586 -22.132 1.00 26.46 O ATOM 244 CG2 THR A 49 -8.616 -33.947 -22.671 1.00 27.89 C ATOM 245 HG1 THR A 49 -7.520 -31.744 -21.721 1.00 0.00 H ATOM 246 H THR A 49 -6.031 -32.635 -22.788 1.00 0.00 H ATOM 247 N MET A 50 -8.549 -30.639 -25.671 1.00 27.80 N ATOM 248 CA MET A 50 -8.906 -29.233 -26.073 1.00 29.35 C ATOM 249 C MET A 50 -9.156 -28.276 -24.916 1.00 28.81 C ATOM 250 O MET A 50 -8.607 -27.196 -24.917 1.00 27.52 O ATOM 251 CB MET A 50 -10.208 -29.163 -26.895 1.00 31.34 C ATOM 252 CG MET A 50 -10.071 -29.213 -28.397 1.00 33.25 C ATOM 253 SD MET A 50 -8.963 -28.057 -29.257 1.00 32.24 S ATOM 254 CE MET A 50 -9.136 -26.546 -28.428 1.00 30.16 C ATOM 255 H MET A 50 -9.101 -31.414 -26.091 1.00 0.00 H ATOM 256 N LYS A 51 -10.071 -28.625 -24.011 1.00 29.89 N ATOM 257 CA LYS A 51 -10.186 -27.967 -22.684 1.00 29.56 C ATOM 258 C LYS A 51 -8.817 -27.507 -22.135 1.00 27.53 C ATOM 259 O LYS A 51 -8.589 -26.318 -21.915 1.00 26.02 O ATOM 260 CB LYS A 51 -10.822 -28.935 -21.670 1.00 32.68 C ATOM 261 CG LYS A 51 -12.343 -29.011 -21.696 1.00 34.72 C ATOM 262 CD LYS A 51 -12.892 -29.684 -20.438 1.00 36.37 C ATOM 263 CE LYS A 51 -14.181 -30.449 -20.678 1.00 38.65 C ATOM 264 NZ LYS A 51 -15.243 -29.640 -21.343 1.00 39.28 N ATOM 265 HZ1 LYS A 51 -15.475 -28.819 -20.748 1.00 0.00 H ATOM 266 HZ2 LYS A 51 -14.899 -29.313 -22.268 1.00 0.00 H ATOM 267 HZ3 LYS A 51 -16.092 -30.226 -21.474 1.00 0.00 H ATOM 268 H LYS A 51 -10.734 -29.392 -24.244 1.00 0.00 H ATOM 269 N GLU A 52 -7.895 -28.452 -21.989 1.00 25.99 N ATOM 270 CA GLU A 52 -6.573 -28.198 -21.394 1.00 24.73 C ATOM 271 C GLU A 52 -5.759 -27.223 -22.208 1.00 22.61 C ATOM 272 O GLU A 52 -5.166 -26.306 -21.661 1.00 20.89 O ATOM 273 CB GLU A 52 -5.781 -29.497 -21.175 1.00 24.48 C ATOM 274 CG GLU A 52 -5.873 -30.175 -19.806 1.00 25.81 C ATOM 275 CD GLU A 52 -5.381 -31.630 -19.779 1.00 26.47 C ATOM 276 OE1 GLU A 52 -5.152 -32.276 -20.843 1.00 26.17 O ATOM 277 OE2 GLU A 52 -5.222 -32.166 -18.658 1.00 27.63 O ATOM 278 H GLU A 52 -8.118 -29.416 -22.310 1.00 0.00 H ATOM 279 N VAL A 53 -5.699 -27.401 -23.519 1.00 23.47 N ATOM 280 CA VAL A 53 -4.957 -26.443 -24.305 1.00 22.97 C ATOM 281 C VAL A 53 -5.650 -25.041 -24.199 1.00 22.52 C ATOM 282 O VAL A 53 -5.000 -24.023 -24.086 1.00 21.08 O ATOM 283 CB VAL A 53 -4.707 -26.852 -25.800 1.00 22.80 C ATOM 284 CG1 VAL A 53 -4.463 -28.358 -25.997 1.00 24.23 C ATOM 285 CG2 VAL A 53 -5.765 -26.313 -26.726 1.00 23.40 C ATOM 286 H VAL A 53 -6.173 -28.209 -23.970 1.00 0.00 H ATOM 287 N LEU A 54 -6.971 -25.017 -24.223 1.00 23.75 N ATOM 288 CA LEU A 54 -7.701 -23.733 -24.028 1.00 24.30 C ATOM 289 C LEU A 54 -7.526 -23.081 -22.664 1.00 25.16 C ATOM 290 O LEU A 54 -7.560 -21.847 -22.626 1.00 24.11 O ATOM 291 CB LEU A 54 -9.174 -23.865 -24.310 1.00 25.38 C ATOM 292 CG LEU A 54 -9.520 -24.220 -25.744 1.00 25.87 C ATOM 293 CD1 LEU A 54 -10.768 -25.112 -25.687 1.00 27.78 C ATOM 294 CD2 LEU A 54 -9.635 -22.967 -26.622 1.00 25.37 C ATOM 295 H LEU A 54 -7.503 -25.897 -24.378 1.00 0.00 H ATOM 296 N PHE A 55 -7.354 -23.839 -21.571 1.00 26.65 N ATOM 297 CA PHE A 55 -7.083 -23.179 -20.281 1.00 27.96 C ATOM 298 C PHE A 55 -5.661 -22.644 -20.218 1.00 27.85 C ATOM 299 O PHE A 55 -5.473 -21.518 -19.771 1.00 26.09 O ATOM 300 CB PHE A 55 -7.363 -24.075 -19.096 1.00 30.81 C ATOM 301 CG PHE A 55 -8.780 -24.002 -18.627 1.00 32.34 C ATOM 302 CD1 PHE A 55 -9.841 -24.042 -19.529 1.00 32.99 C ATOM 303 CD2 PHE A 55 -9.058 -23.937 -17.269 1.00 34.79 C ATOM 304 CE1 PHE A 55 -11.155 -23.980 -19.076 1.00 35.02 C ATOM 305 CE2 PHE A 55 -10.358 -23.916 -16.811 1.00 36.05 C ATOM 306 CZ PHE A 55 -11.413 -23.928 -17.723 1.00 36.38 C ATOM 307 H PHE A 55 -7.411 -24.876 -21.633 1.00 0.00 H ATOM 308 N TYR A 56 -4.692 -23.433 -20.705 1.00 27.26 N ATOM 309 CA TYR A 56 -3.287 -22.987 -20.753 1.00 26.21 C ATOM 310 C TYR A 56 -3.096 -21.784 -21.701 1.00 24.23 C ATOM 311 O TYR A 56 -2.310 -20.844 -21.385 1.00 22.64 O ATOM 312 CB TYR A 56 -2.298 -24.118 -21.102 1.00 26.96 C ATOM 313 CG TYR A 56 -1.749 -24.950 -19.934 1.00 28.12 C ATOM 314 CD1 TYR A 56 -0.974 -24.357 -18.912 1.00 30.28 C ATOM 315 CD2 TYR A 56 -1.975 -26.328 -19.855 1.00 28.87 C ATOM 316 CE1 TYR A 56 -0.426 -25.094 -17.892 1.00 29.85 C ATOM 317 CE2 TYR A 56 -1.475 -27.087 -18.783 1.00 28.89 C ATOM 318 CZ TYR A 56 -0.690 -26.473 -17.816 1.00 30.60 C ATOM 319 OH TYR A 56 -0.166 -27.155 -16.761 1.00 32.72 O ATOM 320 HH TYR A 56 0.358 -26.534 -16.195 1.00 0.00 H ATOM 321 H TYR A 56 -4.937 -24.381 -21.057 1.00 0.00 H ATOM 322 N LEU A 57 -3.835 -21.758 -22.806 1.00 22.42 N ATOM 323 CA LEU A 57 -3.665 -20.709 -23.801 1.00 20.68 C ATOM 324 C LEU A 57 -4.172 -19.351 -23.272 1.00 20.34 C ATOM 325 O LEU A 57 -3.418 -18.316 -23.268 1.00 18.96 O ATOM 326 CB LEU A 57 -4.394 -21.093 -25.081 1.00 19.88 C ATOM 327 CG LEU A 57 -4.349 -20.173 -26.283 1.00 19.21 C ATOM 328 CD1 LEU A 57 -2.931 -19.658 -26.540 1.00 17.69 C ATOM 329 CD2 LEU A 57 -4.907 -20.844 -27.536 1.00 19.03 C ATOM 330 H LEU A 57 -4.547 -22.500 -22.962 1.00 0.00 H ATOM 331 N GLY A 58 -5.415 -19.397 -22.767 1.00 20.28 N ATOM 332 CA GLY A 58 -6.042 -18.282 -22.031 1.00 21.01 C ATOM 333 C GLY A 58 -5.173 -17.767 -20.897 1.00 21.58 C ATOM 334 O GLY A 58 -5.009 -16.518 -20.771 1.00 19.90 O ATOM 335 H GLY A 58 -5.967 -20.268 -22.902 1.00 0.00 H ATOM 336 N GLN A 59 -4.601 -18.706 -20.104 1.00 21.58 N ATOM 337 CA GLN A 59 -3.503 -18.419 -19.142 1.00 22.26 C ATOM 338 C GLN A 59 -2.279 -17.652 -19.685 1.00 23.26 C ATOM 339 O GLN A 59 -1.858 -16.704 -19.044 1.00 25.37 O ATOM 340 CB GLN A 59 -3.006 -19.716 -18.420 1.00 22.92 C ATOM 341 CG GLN A 59 -1.785 -19.560 -17.442 1.00 23.29 C ATOM 342 CD GLN A 59 -1.692 -20.686 -16.437 1.00 23.71 C ATOM 343 OE1 GLN A 59 -2.705 -21.149 -15.883 1.00 24.17 O ATOM 344 NE2 GLN A 59 -0.486 -21.195 -16.248 1.00 24.65 N ATOM 345 HE22 GLN A 59 0.336 -20.778 -16.730 1.00 0.00 H ATOM 346 HE21 GLN A 59 -0.359 -22.012 -15.617 1.00 0.00 H ATOM 347 H GLN A 59 -4.950 -19.683 -20.172 1.00 0.00 H ATOM 348 N TYR A 60 -1.670 -18.143 -20.765 1.00 22.06 N ATOM 349 CA TYR A 60 -0.557 -17.506 -21.471 1.00 21.92 C ATOM 350 C TYR A 60 -0.808 -16.035 -21.776 1.00 21.38 C ATOM 351 O TYR A 60 0.075 -15.209 -21.475 1.00 22.93 O ATOM 352 CB TYR A 60 -0.171 -18.255 -22.777 1.00 20.70 C ATOM 353 CG TYR A 60 0.994 -17.603 -23.550 1.00 20.93 C ATOM 354 CD1 TYR A 60 2.319 -17.991 -23.350 1.00 21.46 C ATOM 355 CD2 TYR A 60 0.757 -16.588 -24.464 1.00 20.71 C ATOM 356 CE1 TYR A 60 3.356 -17.403 -24.082 1.00 21.18 C ATOM 357 CE2 TYR A 60 1.779 -15.952 -25.142 1.00 20.56 C ATOM 358 CZ TYR A 60 3.066 -16.388 -25.001 1.00 20.38 C ATOM 359 OH TYR A 60 4.065 -15.749 -25.731 1.00 20.28 O ATOM 360 HH TYR A 60 3.872 -15.835 -26.698 1.00 0.00 H ATOM 361 H TYR A 60 -2.014 -19.052 -21.136 1.00 0.00 H ATOM 362 N ILE A 61 -2.011 -15.721 -22.266 1.00 21.27 N ATOM 363 CA ILE A 61 -2.396 -14.386 -22.781 1.00 21.58 C ATOM 364 C ILE A 61 -2.420 -13.450 -21.535 1.00 23.38 C ATOM 365 O ILE A 61 -1.569 -12.546 -21.419 1.00 20.30 O ATOM 366 CB ILE A 61 -3.743 -14.430 -23.605 1.00 21.54 C ATOM 367 CG1 ILE A 61 -3.619 -15.260 -24.905 1.00 20.14 C ATOM 368 CG2 ILE A 61 -4.231 -13.005 -23.920 1.00 22.18 C ATOM 369 CD1 ILE A 61 -4.947 -15.519 -25.598 1.00 19.93 C ATOM 370 H ILE A 61 -2.732 -16.471 -22.288 1.00 0.00 H ATOM 371 N MET A 62 -3.361 -13.763 -20.622 1.00 23.77 N ATOM 372 CA MET A 62 -3.657 -13.026 -19.395 1.00 26.62 C ATOM 373 C MET A 62 -2.397 -12.848 -18.629 1.00 27.11 C ATOM 374 O MET A 62 -2.119 -11.761 -18.191 1.00 28.69 O ATOM 375 CB MET A 62 -4.606 -13.779 -18.518 1.00 27.50 C ATOM 376 CG MET A 62 -5.993 -13.844 -19.081 1.00 27.66 C ATOM 377 SD MET A 62 -7.182 -14.428 -17.891 1.00 30.22 S ATOM 378 CE MET A 62 -8.749 -13.798 -18.441 1.00 30.00 C ATOM 379 H MET A 62 -3.932 -14.612 -20.809 1.00 0.00 H ATOM 380 N THR A 63 -1.640 -13.941 -18.496 1.00 27.44 N ATOM 381 CA THR A 63 -0.295 -13.927 -17.923 1.00 28.67 C ATOM 382 C THR A 63 0.707 -13.038 -18.661 1.00 28.69 C ATOM 383 O THR A 63 1.505 -12.365 -17.975 1.00 30.85 O ATOM 384 CB THR A 63 0.302 -15.354 -17.836 1.00 28.40 C ATOM 385 OG1 THR A 63 -0.517 -16.158 -16.948 1.00 30.06 O ATOM 386 CG2 THR A 63 1.758 -15.371 -17.328 1.00 29.04 C ATOM 387 HG1 THR A 63 -1.440 -16.204 -17.303 1.00 0.00 H ATOM 388 H THR A 63 -2.028 -14.851 -18.817 1.00 0.00 H ATOM 389 N LYS A 64 0.728 -13.053 -20.002 1.00 26.95 N ATOM 390 CA LYS A 64 1.662 -12.173 -20.818 1.00 26.65 C ATOM 391 C LYS A 64 1.147 -10.726 -21.003 1.00 27.01 C ATOM 392 O LYS A 64 1.805 -9.930 -21.661 1.00 26.15 O ATOM 393 CB LYS A 64 2.159 -12.811 -22.183 1.00 26.41 C ATOM 394 CG LYS A 64 3.451 -13.680 -22.135 1.00 26.18 C ATOM 395 CD LYS A 64 4.162 -13.845 -23.491 1.00 25.63 C ATOM 396 CE LYS A 64 5.464 -13.101 -23.602 1.00 25.83 C ATOM 397 NZ LYS A 64 5.913 -12.842 -25.000 1.00 25.77 N ATOM 398 HZ1 LYS A 64 6.039 -13.748 -25.496 1.00 0.00 H ATOM 399 HZ2 LYS A 64 5.196 -12.272 -25.493 1.00 0.00 H ATOM 400 HZ3 LYS A 64 6.816 -12.326 -24.983 1.00 0.00 H ATOM 401 H LYS A 64 0.079 -13.692 -20.504 1.00 0.00 H ATOM 402 N ARG A 65 0.077 -10.367 -20.276 1.00 26.39 N ATOM 403 CA ARG A 65 -0.694 -9.160 -20.442 1.00 25.64 C ATOM 404 C ARG A 65 -0.637 -8.794 -21.908 1.00 23.78 C ATOM 405 O ARG A 65 -0.082 -7.791 -22.306 1.00 23.93 O ATOM 406 CB ARG A 65 -0.241 -8.028 -19.465 1.00 27.36 C ATOM 407 CG ARG A 65 -1.177 -6.834 -19.337 1.00 29.60 C ATOM 408 CD ARG A 65 -1.919 -6.709 -17.990 1.00 30.85 C ATOM 409 NE ARG A 65 -2.137 -5.286 -17.639 1.00 33.44 N ATOM 410 CZ ARG A 65 -1.573 -4.604 -16.623 1.00 34.71 C ATOM 411 NH1 ARG A 65 -0.682 -5.159 -15.790 1.00 35.03 N ATOM 412 NH2 ARG A 65 -1.887 -3.305 -16.463 1.00 35.41 N ATOM 413 HE ARG A 65 -2.797 -4.756 -18.243 1.00 0.00 H ATOM 414 HH12 ARG A 65 -0.271 -4.596 -15.018 1.00 0.00 H ATOM 415 HH11 ARG A 65 -0.402 -6.153 -15.915 1.00 0.00 H ATOM 416 HH22 ARG A 65 -1.463 -2.760 -15.685 1.00 0.00 H ATOM 417 HH21 ARG A 65 -2.553 -2.847 -17.117 1.00 0.00 H ATOM 418 H ARG A 65 -0.223 -11.020 -19.524 1.00 0.00 H ATOM 419 N LEU A 66 -1.129 -9.704 -22.726 1.00 23.39 N ATOM 420 CA LEU A 66 -1.195 -9.458 -24.180 1.00 22.64 C ATOM 421 C LEU A 66 -2.537 -8.839 -24.454 1.00 23.03 C ATOM 422 O LEU A 66 -2.756 -8.280 -25.566 1.00 23.29 O ATOM 423 CB LEU A 66 -0.918 -10.725 -24.989 1.00 22.29 C ATOM 424 CG LEU A 66 0.490 -11.324 -24.769 1.00 22.17 C ATOM 425 CD1 LEU A 66 0.726 -12.571 -25.606 1.00 21.59 C ATOM 426 CD2 LEU A 66 1.626 -10.343 -25.018 1.00 22.53 C ATOM 427 H LEU A 66 -1.475 -10.606 -22.342 1.00 0.00 H ATOM 428 N TYR A 67 -3.419 -8.816 -23.445 1.00 22.80 N ATOM 429 CA TYR A 67 -4.755 -8.293 -23.691 1.00 24.26 C ATOM 430 C TYR A 67 -4.868 -6.780 -23.501 1.00 24.37 C ATOM 431 O TYR A 67 -4.226 -6.161 -22.619 1.00 26.21 O ATOM 432 CB TYR A 67 -5.850 -9.046 -22.956 1.00 25.62 C ATOM 433 CG TYR A 67 -5.945 -8.865 -21.484 1.00 27.27 C ATOM 434 CD1 TYR A 67 -6.756 -7.867 -20.939 1.00 28.72 C ATOM 435 CD2 TYR A 67 -5.289 -9.740 -20.623 1.00 27.98 C ATOM 436 CE1 TYR A 67 -6.865 -7.714 -19.586 1.00 29.87 C ATOM 437 CE2 TYR A 67 -5.408 -9.630 -19.273 1.00 29.92 C ATOM 438 CZ TYR A 67 -6.167 -8.585 -18.745 1.00 30.46 C ATOM 439 OH TYR A 67 -6.280 -8.464 -17.397 1.00 32.38 O ATOM 440 HH TYR A 67 -6.846 -7.680 -17.183 1.00 0.00 H ATOM 441 H TYR A 67 -3.153 -9.166 -22.502 1.00 0.00 H ATOM 442 N ASP A 68 -5.714 -6.198 -24.332 1.00 24.71 N ATOM 443 CA ASP A 68 -5.989 -4.738 -24.295 1.00 25.59 C ATOM 444 C ASP A 68 -6.792 -4.388 -23.070 1.00 26.90 C ATOM 445 O ASP A 68 -7.799 -5.003 -22.821 1.00 26.82 O ATOM 446 CB ASP A 68 -6.768 -4.322 -25.523 1.00 24.37 C ATOM 447 CG ASP A 68 -6.965 -2.865 -25.563 1.00 24.19 C ATOM 448 OD1 ASP A 68 -5.991 -2.150 -25.789 1.00 23.17 O ATOM 449 OD2 ASP A 68 -8.085 -2.458 -25.247 1.00 25.20 O ATOM 450 H ASP A 68 -6.205 -6.783 -25.038 1.00 0.00 H ATOM 451 N GLU A 69 -6.375 -3.341 -22.356 1.00 27.87 N ATOM 452 CA GLU A 69 -6.828 -3.087 -21.031 1.00 30.80 C ATOM 453 C GLU A 69 -8.225 -2.534 -21.002 1.00 30.03 C ATOM 454 O GLU A 69 -8.927 -2.813 -20.012 1.00 29.66 O ATOM 455 CB GLU A 69 -5.852 -2.175 -20.315 1.00 32.88 C ATOM 456 CG GLU A 69 -4.519 -2.883 -20.085 1.00 34.30 C ATOM 457 CD GLU A 69 -4.594 -3.883 -18.974 1.00 36.60 C ATOM 458 OE1 GLU A 69 -5.167 -3.538 -17.924 1.00 41.25 O ATOM 459 OE2 GLU A 69 -4.070 -5.004 -19.142 1.00 36.96 O ATOM 460 H GLU A 69 -5.692 -2.684 -22.785 1.00 0.00 H ATOM 461 N LYS A 70 -8.623 -1.828 -22.077 1.00 28.71 N ATOM 462 CA LYS A 70 -9.938 -1.167 -22.171 1.00 30.24 C ATOM 463 C LYS A 70 -10.982 -1.928 -22.976 1.00 29.69 C ATOM 464 O LYS A 70 -12.175 -1.706 -22.769 1.00 31.66 O ATOM 465 CB LYS A 70 -9.799 0.279 -22.748 1.00 30.50 C ATOM 466 CG LYS A 70 -10.954 1.226 -22.439 1.00 32.09 C ATOM 467 CD LYS A 70 -10.717 2.126 -21.213 1.00 33.69 C ATOM 468 CE LYS A 70 -11.669 3.330 -21.198 1.00 34.89 C ATOM 469 NZ LYS A 70 -10.998 4.639 -20.878 1.00 35.23 N ATOM 470 HZ1 LYS A 70 -10.560 4.582 -19.936 1.00 0.00 H ATOM 471 HZ2 LYS A 70 -10.266 4.835 -21.590 1.00 0.00 H ATOM 472 HZ3 LYS A 70 -11.706 5.401 -20.887 1.00 0.00 H ATOM 473 H LYS A 70 -7.970 -1.745 -22.882 1.00 0.00 H ATOM 474 N GLN A 71 -10.565 -2.752 -23.950 1.00 28.47 N ATOM 475 CA GLN A 71 -11.511 -3.553 -24.724 1.00 27.85 C ATOM 476 C GLN A 71 -10.963 -4.996 -24.815 1.00 26.00 C ATOM 477 O GLN A 71 -10.572 -5.476 -25.880 1.00 25.20 O ATOM 478 CB GLN A 71 -11.730 -2.953 -26.111 1.00 27.81 C ATOM 479 CG GLN A 71 -12.430 -1.592 -26.187 1.00 28.62 C ATOM 480 CD GLN A 71 -12.570 -1.123 -27.621 1.00 29.36 C ATOM 481 OE1 GLN A 71 -13.593 -1.336 -28.246 1.00 29.26 O ATOM 482 NE2 GLN A 71 -11.514 -0.516 -28.159 1.00 29.28 N ATOM 483 HE22 GLN A 71 -10.660 -0.354 -27.588 1.00 0.00 H ATOM 484 HE21 GLN A 71 -11.543 -0.203 -29.150 1.00 0.00 H ATOM 485 H GLN A 71 -9.548 -2.822 -24.158 1.00 0.00 H ATOM 486 N GLN A 72 -11.001 -5.684 -23.689 1.00 27.17 N ATOM 487 CA GLN A 72 -10.166 -6.854 -23.398 1.00 26.31 C ATOM 488 C GLN A 72 -10.458 -8.168 -24.157 1.00 25.29 C ATOM 489 O GLN A 72 -9.825 -9.158 -23.886 1.00 24.69 O ATOM 490 CB GLN A 72 -10.226 -7.195 -21.898 1.00 28.45 C ATOM 491 CG GLN A 72 -9.797 -6.134 -20.906 1.00 29.32 C ATOM 492 CD GLN A 72 -10.330 -6.476 -19.564 1.00 31.18 C ATOM 493 OE1 GLN A 72 -10.102 -7.583 -19.070 1.00 33.36 O ATOM 494 NE2 GLN A 72 -11.121 -5.569 -18.985 1.00 32.19 N ATOM 495 HE22 GLN A 72 -11.281 -4.649 -19.444 1.00 0.00 H ATOM 496 HE21 GLN A 72 -11.577 -5.782 -18.075 1.00 0.00 H ATOM 497 H GLN A 72 -11.671 -5.374 -22.956 1.00 0.00 H ATOM 498 N HIS A 73 -11.375 -8.159 -25.107 1.00 25.89 N ATOM 499 CA HIS A 73 -11.474 -9.215 -26.125 1.00 24.85 C ATOM 500 C HIS A 73 -10.429 -9.037 -27.208 1.00 23.37 C ATOM 501 O HIS A 73 -10.083 -9.999 -27.824 1.00 21.41 O ATOM 502 CB HIS A 73 -12.826 -9.218 -26.822 1.00 26.30 C ATOM 503 CG HIS A 73 -13.246 -7.876 -27.319 1.00 27.32 C ATOM 504 ND1 HIS A 73 -13.607 -6.847 -26.466 1.00 27.83 N ATOM 505 CD2 HIS A 73 -13.386 -7.404 -28.569 1.00 27.57 C ATOM 506 CE1 HIS A 73 -13.954 -5.798 -27.191 1.00 27.90 C ATOM 507 NE2 HIS A 73 -13.860 -6.120 -28.467 1.00 28.17 N ATOM 508 H HIS A 73 -12.055 -7.373 -25.136 1.00 0.00 H ATOM 509 N ILE A 74 -9.922 -7.813 -27.406 1.00 21.74 N ATOM 510 CA ILE A 74 -8.766 -7.622 -28.292 1.00 21.55 C ATOM 511 C ILE A 74 -7.452 -8.157 -27.655 1.00 20.95 C ATOM 512 O ILE A 74 -7.155 -7.792 -26.528 1.00 20.71 O ATOM 513 CB ILE A 74 -8.584 -6.137 -28.673 1.00 21.56 C ATOM 514 CG1 ILE A 74 -9.903 -5.512 -29.187 1.00 22.50 C ATOM 515 CG2 ILE A 74 -7.501 -6.017 -29.767 1.00 21.19 C ATOM 516 CD1 ILE A 74 -9.759 -4.075 -29.692 1.00 23.04 C ATOM 517 H ILE A 74 -10.349 -6.993 -26.930 1.00 0.00 H ATOM 518 N VAL A 75 -6.652 -8.909 -28.439 1.00 21.08 N ATOM 519 CA VAL A 75 -5.273 -9.406 -28.101 1.00 20.08 C ATOM 520 C VAL A 75 -4.156 -9.091 -29.133 1.00 19.19 C ATOM 521 O VAL A 75 -4.337 -9.218 -30.292 1.00 17.66 O ATOM 522 CB VAL A 75 -5.337 -10.898 -27.765 1.00 19.84 C ATOM 523 CG1 VAL A 75 -5.959 -11.617 -28.902 1.00 20.26 C ATOM 524 CG2 VAL A 75 -3.986 -11.510 -27.470 1.00 19.78 C ATOM 525 H VAL A 75 -7.027 -9.172 -29.373 1.00 0.00 H ATOM 526 N TYR A 76 -2.978 -8.677 -28.650 1.00 20.17 N ATOM 527 CA TYR A 76 -1.901 -8.228 -29.500 1.00 20.90 C ATOM 528 C TYR A 76 -0.905 -9.380 -29.496 1.00 21.81 C ATOM 529 O TYR A 76 -0.539 -9.875 -28.440 1.00 23.63 O ATOM 530 CB TYR A 76 -1.254 -6.980 -28.930 1.00 20.84 C ATOM 531 CG TYR A 76 -2.202 -5.803 -28.687 1.00 20.16 C ATOM 532 CD1 TYR A 76 -2.722 -5.509 -27.419 1.00 20.38 C ATOM 533 CD2 TYR A 76 -2.553 -4.961 -29.750 1.00 20.48 C ATOM 534 CE1 TYR A 76 -3.580 -4.426 -27.206 1.00 20.43 C ATOM 535 CE2 TYR A 76 -3.362 -3.854 -29.548 1.00 19.90 C ATOM 536 CZ TYR A 76 -3.881 -3.572 -28.287 1.00 20.30 C ATOM 537 OH TYR A 76 -4.746 -2.517 -28.086 1.00 20.50 O ATOM 538 HH TYR A 76 -5.003 -2.480 -27.131 1.00 0.00 H ATOM 539 H TYR A 76 -2.833 -8.679 -27.620 1.00 0.00 H ATOM 540 N CYS A 77 -0.464 -9.794 -30.658 1.00 22.69 N ATOM 541 CA CYS A 77 0.592 -10.794 -30.811 1.00 22.51 C ATOM 542 C CYS A 77 1.769 -10.340 -31.713 1.00 23.25 C ATOM 543 O CYS A 77 2.591 -11.139 -32.090 1.00 22.07 O ATOM 544 CB CYS A 77 -0.026 -12.170 -31.199 1.00 24.03 C ATOM 545 SG CYS A 77 -1.707 -12.073 -31.821 1.00 24.51 S ATOM 546 H CYS A 77 -0.888 -9.390 -31.518 1.00 0.00 H ATOM 547 N SER A 78 1.910 -9.030 -31.955 1.00 24.70 N ATOM 548 CA SER A 78 3.106 -8.456 -32.619 1.00 25.96 C ATOM 549 C SER A 78 4.291 -8.690 -31.665 1.00 26.11 C ATOM 550 O SER A 78 4.139 -8.535 -30.477 1.00 24.17 O ATOM 551 CB SER A 78 2.949 -6.934 -32.840 1.00 28.06 C ATOM 552 OG SER A 78 2.055 -6.602 -33.874 1.00 28.56 O ATOM 553 HG SER A 78 1.158 -6.964 -33.662 1.00 0.00 H ATOM 554 H SER A 78 1.147 -8.386 -31.664 1.00 0.00 H ATOM 555 N ASN A 79 5.469 -9.017 -32.191 1.00 27.74 N ATOM 556 CA ASN A 79 6.682 -9.315 -31.395 1.00 28.04 C ATOM 557 C ASN A 79 6.381 -10.251 -30.235 1.00 26.91 C ATOM 558 O ASN A 79 6.815 -10.032 -29.106 1.00 28.78 O ATOM 559 CB ASN A 79 7.347 -8.012 -30.876 1.00 29.35 C ATOM 560 CG ASN A 79 8.684 -8.268 -30.138 1.00 30.32 C ATOM 561 OD1 ASN A 79 8.705 -8.527 -28.918 1.00 31.22 O ATOM 562 ND2 ASN A 79 9.783 -8.218 -30.865 1.00 28.16 N ATOM 563 HD22 ASN A 79 9.726 -7.999 -31.880 1.00 0.00 H ATOM 564 HD21 ASN A 79 10.707 -8.398 -30.423 1.00 0.00 H ATOM 565 H ASN A 79 5.543 -9.066 -33.227 1.00 0.00 H ATOM 566 N ASP A 80 5.642 -11.303 -30.537 1.00 26.42 N ATOM 567 CA ASP A 80 5.298 -12.371 -29.590 1.00 25.14 C ATOM 568 C ASP A 80 5.190 -13.687 -30.364 1.00 22.47 C ATOM 569 O ASP A 80 4.750 -13.751 -31.554 1.00 22.29 O ATOM 570 CB ASP A 80 3.976 -12.106 -28.788 1.00 24.81 C ATOM 571 CG ASP A 80 3.849 -12.984 -27.454 1.00 25.44 C ATOM 572 OD1 ASP A 80 3.436 -14.166 -27.487 1.00 25.56 O ATOM 573 OD2 ASP A 80 4.122 -12.473 -26.349 1.00 24.10 O ATOM 574 H ASP A 80 5.280 -11.380 -31.509 1.00 0.00 H ATOM 575 N LEU A 81 5.568 -14.735 -29.645 1.00 20.81 N ATOM 576 CA LEU A 81 5.349 -16.147 -30.004 1.00 20.16 C ATOM 577 C LEU A 81 3.940 -16.375 -30.550 1.00 19.34 C ATOM 578 O LEU A 81 3.757 -16.929 -31.604 1.00 20.37 O ATOM 579 CB LEU A 81 5.602 -16.983 -28.758 1.00 19.28 C ATOM 580 CG LEU A 81 5.480 -18.515 -28.879 1.00 18.88 C ATOM 581 CD1 LEU A 81 6.455 -19.103 -29.894 1.00 19.24 C ATOM 582 CD2 LEU A 81 5.692 -19.098 -27.507 1.00 18.66 C ATOM 583 H LEU A 81 6.062 -14.544 -28.750 1.00 0.00 H ATOM 584 N LEU A 82 2.954 -15.855 -29.867 1.00 19.40 N ATOM 585 CA LEU A 82 1.570 -15.968 -30.297 1.00 19.80 C ATOM 586 C LEU A 82 1.292 -15.506 -31.768 1.00 20.19 C ATOM 587 O LEU A 82 0.603 -16.179 -32.522 1.00 18.43 O ATOM 588 CB LEU A 82 0.709 -15.255 -29.252 1.00 20.61 C ATOM 589 CG LEU A 82 -0.777 -15.482 -29.465 1.00 20.24 C ATOM 590 CD1 LEU A 82 -1.113 -16.987 -29.417 1.00 21.27 C ATOM 591 CD2 LEU A 82 -1.512 -14.695 -28.441 1.00 21.10 C ATOM 592 H LEU A 82 3.167 -15.344 -28.987 1.00 0.00 H ATOM 593 N GLY A 83 1.884 -14.402 -32.218 1.00 19.90 N ATOM 594 CA GLY A 83 1.729 -13.988 -33.595 1.00 21.76 C ATOM 595 C GLY A 83 2.517 -14.935 -34.510 1.00 22.24 C ATOM 596 O GLY A 83 2.144 -15.116 -35.688 1.00 23.17 O ATOM 597 H GLY A 83 2.465 -13.830 -31.572 1.00 0.00 H ATOM 598 N ASP A 84 3.608 -15.520 -33.978 1.00 23.06 N ATOM 599 CA ASP A 84 4.425 -16.467 -34.762 1.00 22.88 C ATOM 600 C ASP A 84 3.552 -17.640 -35.190 1.00 23.55 C ATOM 601 O ASP A 84 3.688 -18.094 -36.316 1.00 23.97 O ATOM 602 CB ASP A 84 5.703 -16.941 -34.006 1.00 23.15 C ATOM 603 CG ASP A 84 6.831 -15.889 -34.013 1.00 24.65 C ATOM 604 OD1 ASP A 84 6.553 -14.669 -34.149 1.00 24.27 O ATOM 605 OD2 ASP A 84 7.994 -16.297 -33.868 1.00 26.04 O ATOM 606 H ASP A 84 3.879 -15.301 -32.998 1.00 0.00 H ATOM 607 N LEU A 85 2.640 -18.098 -34.331 1.00 24.03 N ATOM 608 CA LEU A 85 1.832 -19.263 -34.620 1.00 25.17 C ATOM 609 C LEU A 85 0.553 -18.822 -35.335 1.00 25.58 C ATOM 610 O LEU A 85 0.036 -19.599 -36.138 1.00 25.46 O ATOM 611 CB LEU A 85 1.442 -20.121 -33.381 1.00 26.27 C ATOM 612 CG LEU A 85 2.240 -20.638 -32.180 1.00 27.32 C ATOM 613 CD1 LEU A 85 2.644 -19.677 -31.057 1.00 27.92 C ATOM 614 CD2 LEU A 85 1.392 -21.725 -31.546 1.00 27.75 C ATOM 615 H LEU A 85 2.506 -17.603 -33.426 1.00 0.00 H ATOM 616 N PHE A 86 0.012 -17.622 -35.043 1.00 26.15 N ATOM 617 CA PHE A 86 -1.298 -17.186 -35.642 1.00 24.76 C ATOM 618 C PHE A 86 -1.166 -16.315 -36.897 1.00 23.29 C ATOM 619 O PHE A 86 -2.126 -16.151 -37.667 1.00 23.39 O ATOM 620 CB PHE A 86 -2.207 -16.440 -34.639 1.00 23.74 C ATOM 621 CG PHE A 86 -3.058 -17.321 -33.668 1.00 21.84 C ATOM 622 CD1 PHE A 86 -2.897 -18.716 -33.487 1.00 22.02 C ATOM 623 CD2 PHE A 86 -4.027 -16.685 -32.905 1.00 22.51 C ATOM 624 CE1 PHE A 86 -3.704 -19.424 -32.582 1.00 22.00 C ATOM 625 CE2 PHE A 86 -4.779 -17.356 -31.945 1.00 21.65 C ATOM 626 CZ PHE A 86 -4.631 -18.752 -31.802 1.00 21.79 C ATOM 627 H PHE A 86 0.510 -16.984 -34.390 1.00 0.00 H ATOM 628 N GLY A 87 -0.015 -15.693 -37.083 1.00 23.48 N ATOM 629 CA GLY A 87 0.287 -14.975 -38.286 1.00 23.14 C ATOM 630 C GLY A 87 -0.337 -13.594 -38.483 1.00 23.15 C ATOM 631 O GLY A 87 -0.438 -13.135 -39.637 1.00 24.37 O ATOM 632 H GLY A 87 0.699 -15.726 -36.328 1.00 0.00 H ATOM 633 N VAL A 88 -0.697 -12.933 -37.370 1.00 21.62 N ATOM 634 CA VAL A 88 -1.466 -11.678 -37.369 1.00 20.90 C ATOM 635 C VAL A 88 -0.984 -10.768 -36.215 1.00 19.60 C ATOM 636 O VAL A 88 -0.485 -11.300 -35.220 1.00 20.79 O ATOM 637 CB VAL A 88 -3.026 -11.878 -37.296 1.00 20.59 C ATOM 638 CG1 VAL A 88 -3.633 -12.451 -38.593 1.00 21.60 C ATOM 639 CG2 VAL A 88 -3.528 -12.587 -36.013 1.00 20.39 C ATOM 640 H VAL A 88 -0.415 -13.333 -36.452 1.00 0.00 H ATOM 641 N PRO A 89 -1.092 -9.402 -36.327 1.00 20.57 N ATOM 642 CA PRO A 89 -0.666 -8.534 -35.204 1.00 21.15 C ATOM 643 C PRO A 89 -1.624 -8.457 -34.028 1.00 20.52 C ATOM 644 O PRO A 89 -1.240 -8.076 -32.927 1.00 19.54 O ATOM 645 CB PRO A 89 -0.591 -7.147 -35.850 1.00 22.48 C ATOM 646 CG PRO A 89 -1.642 -7.204 -36.906 1.00 22.34 C ATOM 647 CD PRO A 89 -1.514 -8.585 -37.476 1.00 21.62 C ATOM 648 N SER A 90 -2.881 -8.757 -34.317 1.00 20.18 N ATOM 649 CA SER A 90 -3.896 -8.742 -33.309 1.00 20.24 C ATOM 650 C SER A 90 -5.139 -9.570 -33.713 1.00 19.87 C ATOM 651 O SER A 90 -5.329 -9.929 -34.879 1.00 18.91 O ATOM 652 CB SER A 90 -4.289 -7.318 -33.058 1.00 19.93 C ATOM 653 OG SER A 90 -4.999 -6.701 -34.123 1.00 20.84 O ATOM 654 HG SER A 90 -5.218 -5.768 -33.875 1.00 0.00 H ATOM 655 H SER A 90 -3.135 -9.008 -35.294 1.00 0.00 H ATOM 656 N PHE A 91 -6.022 -9.756 -32.747 1.00 20.04 N ATOM 657 CA PHE A 91 -7.251 -10.559 -32.916 1.00 20.98 C ATOM 658 C PHE A 91 -8.280 -10.376 -31.793 1.00 21.71 C ATOM 659 O PHE A 91 -8.022 -9.834 -30.740 1.00 20.79 O ATOM 660 CB PHE A 91 -6.950 -12.039 -33.134 1.00 20.68 C ATOM 661 CG PHE A 91 -6.581 -12.820 -31.898 1.00 19.72 C ATOM 662 CD1 PHE A 91 -5.253 -13.153 -31.670 1.00 19.94 C ATOM 663 CD2 PHE A 91 -7.576 -13.334 -31.020 1.00 20.28 C ATOM 664 CE1 PHE A 91 -4.887 -13.923 -30.597 1.00 19.58 C ATOM 665 CE2 PHE A 91 -7.214 -14.096 -29.907 1.00 19.73 C ATOM 666 CZ PHE A 91 -5.866 -14.378 -29.694 1.00 19.86 C ATOM 667 H PHE A 91 -5.843 -9.315 -31.822 1.00 0.00 H ATOM 668 N SER A 92 -9.475 -10.873 -32.025 1.00 22.27 N ATOM 669 CA SER A 92 -10.535 -10.527 -31.164 1.00 22.39 C ATOM 670 C SER A 92 -11.102 -11.864 -30.714 1.00 22.88 C ATOM 671 O SER A 92 -11.438 -12.639 -31.555 1.00 22.12 O ATOM 672 CB SER A 92 -11.547 -9.644 -31.879 1.00 23.79 C ATOM 673 OG SER A 92 -12.813 -9.670 -31.210 1.00 23.67 O ATOM 674 HG SER A 92 -13.452 -9.089 -31.694 1.00 0.00 H ATOM 675 H SER A 92 -9.635 -11.511 -32.831 1.00 0.00 H ATOM 676 N VAL A 93 -11.084 -12.128 -29.403 1.00 22.27 N ATOM 677 CA VAL A 93 -11.740 -13.307 -28.803 1.00 23.40 C ATOM 678 C VAL A 93 -13.146 -13.545 -29.365 1.00 24.60 C ATOM 679 O VAL A 93 -13.552 -14.674 -29.536 1.00 26.53 O ATOM 680 CB VAL A 93 -11.984 -13.239 -27.249 1.00 23.32 C ATOM 681 CG1 VAL A 93 -12.455 -14.600 -26.760 1.00 23.03 C ATOM 682 CG2 VAL A 93 -10.777 -12.869 -26.402 1.00 22.72 C ATOM 683 H VAL A 93 -10.582 -11.469 -28.774 1.00 0.00 H ATOM 684 N LYS A 94 -13.936 -12.509 -29.592 1.00 25.44 N ATOM 685 CA LYS A 94 -15.280 -12.732 -30.188 1.00 27.00 C ATOM 686 C LYS A 94 -15.391 -13.661 -31.444 1.00 27.14 C ATOM 687 O LYS A 94 -16.443 -14.335 -31.642 1.00 27.62 O ATOM 688 CB LYS A 94 -15.887 -11.398 -30.589 1.00 27.12 C ATOM 689 CG LYS A 94 -16.090 -10.423 -29.443 1.00 27.10 C ATOM 690 CD LYS A 94 -17.007 -9.239 -29.830 1.00 28.53 C ATOM 691 CE LYS A 94 -16.333 -8.246 -30.766 1.00 27.73 C ATOM 692 NZ LYS A 94 -17.373 -7.326 -31.339 1.00 29.72 N ATOM 693 HZ1 LYS A 94 -18.075 -7.884 -31.866 1.00 0.00 H ATOM 694 HZ2 LYS A 94 -17.845 -6.814 -30.566 1.00 0.00 H ATOM 695 HZ3 LYS A 94 -16.917 -6.645 -31.980 1.00 0.00 H ATOM 696 H LYS A 94 -13.620 -11.547 -29.356 1.00 0.00 H ATOM 697 N GLU A 95 -14.357 -13.605 -32.294 1.00 26.33 N ATOM 698 CA GLU A 95 -14.247 -14.268 -33.598 1.00 27.68 C ATOM 699 C GLU A 95 -14.085 -15.780 -33.341 1.00 27.20 C ATOM 700 O GLU A 95 -13.046 -16.343 -33.728 1.00 25.56 O ATOM 701 CB GLU A 95 -12.989 -13.791 -34.429 1.00 28.66 C ATOM 702 CG GLU A 95 -12.531 -12.292 -34.447 1.00 29.75 C ATOM 703 CD GLU A 95 -11.027 -12.068 -34.803 1.00 30.66 C ATOM 704 OE1 GLU A 95 -10.279 -13.029 -35.165 1.00 31.81 O ATOM 705 OE2 GLU A 95 -10.551 -10.912 -34.690 1.00 30.99 O ATOM 706 H GLU A 95 -13.544 -13.029 -31.997 1.00 0.00 H ATOM 707 N HIS A 96 -15.117 -16.433 -32.752 1.00 26.74 N ATOM 708 CA HIS A 96 -14.979 -17.795 -32.204 1.00 27.18 C ATOM 709 C HIS A 96 -14.487 -18.758 -33.296 1.00 27.05 C ATOM 710 O HIS A 96 -13.376 -19.370 -33.183 1.00 24.54 O ATOM 711 CB HIS A 96 -16.312 -18.310 -31.591 1.00 28.60 C ATOM 712 CG HIS A 96 -16.805 -17.512 -30.421 1.00 29.27 C ATOM 713 ND1 HIS A 96 -16.062 -16.511 -29.823 1.00 28.39 N ATOM 714 CD2 HIS A 96 -17.966 -17.583 -29.729 1.00 30.35 C ATOM 715 CE1 HIS A 96 -16.745 -16.005 -28.817 1.00 29.19 C ATOM 716 NE2 HIS A 96 -17.914 -16.614 -28.758 1.00 31.16 N ATOM 717 H HIS A 96 -16.039 -15.956 -32.684 1.00 0.00 H ATOM 718 N ARG A 97 -15.256 -18.854 -34.382 1.00 28.01 N ATOM 719 CA ARG A 97 -14.757 -19.674 -35.458 1.00 28.44 C ATOM 720 C ARG A 97 -13.341 -19.339 -35.987 1.00 26.61 C ATOM 721 O ARG A 97 -12.572 -20.242 -36.216 1.00 26.64 O ATOM 722 CB ARG A 97 -15.696 -19.794 -36.613 1.00 29.74 C ATOM 723 CG ARG A 97 -15.289 -20.991 -37.456 1.00 30.08 C ATOM 724 CD ARG A 97 -16.297 -21.265 -38.519 1.00 31.62 C ATOM 725 NE ARG A 97 -15.682 -22.118 -39.504 1.00 32.07 N ATOM 726 CZ ARG A 97 -16.198 -22.409 -40.696 1.00 33.02 C ATOM 727 NH1 ARG A 97 -17.368 -21.933 -41.067 1.00 33.98 N ATOM 728 NH2 ARG A 97 -15.503 -23.206 -41.509 1.00 33.00 N ATOM 729 HE ARG A 97 -14.762 -22.540 -39.265 1.00 0.00 H ATOM 730 HH12 ARG A 97 -17.754 -22.172 -42.003 1.00 0.00 H ATOM 731 HH11 ARG A 97 -17.907 -21.318 -40.424 1.00 0.00 H ATOM 732 HH22 ARG A 97 -15.882 -23.450 -42.446 1.00 0.00 H ATOM 733 HH21 ARG A 97 -14.582 -23.583 -41.206 1.00 0.00 H ATOM 734 H ARG A 97 -16.170 -18.362 -34.449 1.00 0.00 H ATOM 735 N LYS A 98 -12.985 -18.078 -36.187 1.00 27.32 N ATOM 736 CA LYS A 98 -11.627 -17.808 -36.734 1.00 25.89 C ATOM 737 C LYS A 98 -10.493 -18.343 -35.803 1.00 24.74 C ATOM 738 O LYS A 98 -9.468 -18.947 -36.284 1.00 25.16 O ATOM 739 CB LYS A 98 -11.451 -16.307 -37.055 1.00 26.10 C ATOM 740 CG LYS A 98 -12.299 -15.799 -38.229 1.00 27.06 C ATOM 741 CD LYS A 98 -11.610 -14.749 -39.108 1.00 26.65 C ATOM 742 CE LYS A 98 -11.466 -13.392 -38.433 1.00 25.57 C ATOM 743 NZ LYS A 98 -10.470 -12.495 -39.101 1.00 26.13 N ATOM 744 HZ1 LYS A 98 -9.535 -12.949 -39.091 1.00 0.00 H ATOM 745 HZ2 LYS A 98 -10.763 -12.325 -40.084 1.00 0.00 H ATOM 746 HZ3 LYS A 98 -10.423 -11.590 -38.590 1.00 0.00 H ATOM 747 H LYS A 98 -13.637 -17.298 -35.968 1.00 0.00 H ATOM 748 N ILE A 99 -10.713 -18.131 -34.492 1.00 23.75 N ATOM 749 CA ILE A 99 -9.796 -18.465 -33.372 1.00 22.33 C ATOM 750 C ILE A 99 -9.658 -19.948 -33.201 1.00 21.97 C ATOM 751 O ILE A 99 -8.529 -20.490 -33.122 1.00 18.86 O ATOM 752 CB ILE A 99 -10.241 -17.864 -32.000 1.00 22.71 C ATOM 753 CG1 ILE A 99 -10.292 -16.342 -32.100 1.00 22.14 C ATOM 754 CG2 ILE A 99 -9.261 -18.308 -30.886 1.00 22.05 C ATOM 755 CD1 ILE A 99 -10.400 -15.574 -30.824 1.00 23.04 C ATOM 756 H ILE A 99 -11.618 -17.688 -34.237 1.00 0.00 H ATOM 757 N TYR A 100 -10.785 -20.654 -33.109 1.00 21.96 N ATOM 758 CA TYR A 100 -10.656 -22.133 -33.156 1.00 23.09 C ATOM 759 C TYR A 100 -9.862 -22.620 -34.368 1.00 22.45 C ATOM 760 O TYR A 100 -9.007 -23.568 -34.232 1.00 20.67 O ATOM 761 CB TYR A 100 -11.991 -22.862 -33.134 1.00 25.07 C ATOM 762 CG TYR A 100 -12.513 -23.049 -31.753 1.00 26.20 C ATOM 763 CD1 TYR A 100 -13.051 -21.985 -31.092 1.00 26.92 C ATOM 764 CD2 TYR A 100 -12.467 -24.306 -31.110 1.00 28.31 C ATOM 765 CE1 TYR A 100 -13.517 -22.102 -29.830 1.00 28.44 C ATOM 766 CE2 TYR A 100 -12.945 -24.459 -29.837 1.00 28.02 C ATOM 767 CZ TYR A 100 -13.483 -23.351 -29.195 1.00 28.47 C ATOM 768 OH TYR A 100 -13.980 -23.414 -27.934 1.00 28.81 O ATOM 769 HH TYR A 100 -14.312 -22.521 -27.666 1.00 0.00 H ATOM 770 H TYR A 100 -11.711 -20.191 -33.009 1.00 0.00 H ATOM 771 N THR A 101 -10.165 -22.068 -35.542 1.00 23.06 N ATOM 772 CA THR A 101 -9.466 -22.450 -36.820 1.00 22.81 C ATOM 773 C THR A 101 -7.923 -22.364 -36.726 1.00 22.54 C ATOM 774 O THR A 101 -7.203 -23.383 -36.903 1.00 23.22 O ATOM 775 CB THR A 101 -10.027 -21.678 -38.057 1.00 24.04 C ATOM 776 OG1 THR A 101 -11.417 -22.007 -38.219 1.00 25.71 O ATOM 777 CG2 THR A 101 -9.287 -22.092 -39.386 1.00 23.85 C ATOM 778 HG1 THR A 101 -11.914 -21.743 -37.405 1.00 0.00 H ATOM 779 H THR A 101 -10.913 -21.346 -35.577 1.00 0.00 H ATOM 780 N MET A 102 -7.434 -21.183 -36.383 1.00 21.34 N ATOM 781 CA MET A 102 -6.020 -20.991 -35.992 1.00 20.26 C ATOM 782 C MET A 102 -5.533 -21.991 -34.901 1.00 18.64 C ATOM 783 O MET A 102 -4.403 -22.420 -35.027 1.00 18.82 O ATOM 784 CB MET A 102 -5.758 -19.559 -35.560 1.00 21.37 C ATOM 785 CG MET A 102 -5.786 -18.551 -36.699 1.00 22.28 C ATOM 786 SD MET A 102 -5.642 -16.811 -36.258 1.00 24.87 S ATOM 787 CE MET A 102 -6.878 -16.637 -34.960 1.00 23.64 C ATOM 788 H MET A 102 -8.068 -20.358 -36.389 1.00 0.00 H ATOM 789 N ILE A 103 -6.281 -22.282 -33.819 1.00 18.75 N ATOM 790 CA ILE A 103 -5.772 -23.231 -32.771 1.00 18.18 C ATOM 791 C ILE A 103 -5.605 -24.558 -33.440 1.00 18.94 C ATOM 792 O ILE A 103 -4.521 -25.157 -33.340 1.00 17.14 O ATOM 793 CB ILE A 103 -6.674 -23.428 -31.523 1.00 19.26 C ATOM 794 CG1 ILE A 103 -6.745 -22.109 -30.693 1.00 19.44 C ATOM 795 CG2 ILE A 103 -6.235 -24.751 -30.793 1.00 18.97 C ATOM 796 CD1 ILE A 103 -7.777 -22.004 -29.576 1.00 19.88 C ATOM 797 H ILE A 103 -7.219 -21.846 -33.708 1.00 0.00 H ATOM 798 N TYR A 104 -6.661 -25.058 -34.105 1.00 20.19 N ATOM 799 CA TYR A 104 -6.551 -26.385 -34.752 1.00 21.28 C ATOM 800 C TYR A 104 -5.376 -26.524 -35.749 1.00 20.45 C ATOM 801 O TYR A 104 -4.778 -27.604 -35.828 1.00 19.47 O ATOM 802 CB TYR A 104 -7.875 -26.806 -35.421 1.00 23.59 C ATOM 803 CG TYR A 104 -8.898 -27.223 -34.418 1.00 25.31 C ATOM 804 CD1 TYR A 104 -8.685 -28.386 -33.665 1.00 26.63 C ATOM 805 CD2 TYR A 104 -10.093 -26.521 -34.235 1.00 26.07 C ATOM 806 CE1 TYR A 104 -9.600 -28.815 -32.737 1.00 28.13 C ATOM 807 CE2 TYR A 104 -11.040 -26.974 -33.311 1.00 27.72 C ATOM 808 CZ TYR A 104 -10.760 -28.123 -32.560 1.00 28.18 C ATOM 809 OH TYR A 104 -11.611 -28.644 -31.599 1.00 31.23 O ATOM 810 HH TYR A 104 -11.203 -29.454 -31.203 1.00 0.00 H ATOM 811 H TYR A 104 -7.547 -24.517 -34.164 1.00 0.00 H ATOM 812 N ARG A 105 -5.033 -25.442 -36.475 1.00 20.42 N ATOM 813 CA ARG A 105 -3.976 -25.468 -37.463 1.00 21.02 C ATOM 814 C ARG A 105 -2.752 -25.829 -36.733 1.00 20.29 C ATOM 815 O ARG A 105 -1.859 -26.330 -37.369 1.00 22.22 O ATOM 816 CB ARG A 105 -3.769 -24.099 -38.147 1.00 22.33 C ATOM 817 CG ARG A 105 -3.108 -24.126 -39.531 1.00 24.31 C ATOM 818 CD ARG A 105 -2.222 -22.913 -39.730 1.00 25.74 C ATOM 819 NE ARG A 105 -3.010 -21.719 -40.034 1.00 27.29 N ATOM 820 CZ ARG A 105 -3.323 -20.688 -39.230 1.00 27.33 C ATOM 821 NH1 ARG A 105 -2.951 -20.578 -37.931 1.00 25.82 N ATOM 822 NH2 ARG A 105 -4.040 -19.704 -39.769 1.00 28.39 N ATOM 823 HE ARG A 105 -3.379 -21.659 -41.005 1.00 0.00 H ATOM 824 HH12 ARG A 105 -3.236 -19.745 -37.377 1.00 0.00 H ATOM 825 HH11 ARG A 105 -2.381 -21.327 -37.488 1.00 0.00 H ATOM 826 HH22 ARG A 105 -4.310 -18.882 -39.193 1.00 0.00 H ATOM 827 HH21 ARG A 105 -4.330 -19.758 -40.766 1.00 0.00 H ATOM 828 H ARG A 105 -5.549 -24.552 -36.319 1.00 0.00 H ATOM 829 N ASN A 106 -2.699 -25.473 -35.437 1.00 18.96 N ATOM 830 CA ASN A 106 -1.577 -25.777 -34.527 1.00 18.93 C ATOM 831 C ASN A 106 -1.635 -27.086 -33.682 1.00 19.28 C ATOM 832 O ASN A 106 -0.832 -27.290 -32.776 1.00 18.27 O ATOM 833 CB ASN A 106 -1.323 -24.546 -33.667 1.00 17.98 C ATOM 834 CG ASN A 106 -0.657 -23.472 -34.436 1.00 18.84 C ATOM 835 OD1 ASN A 106 0.542 -23.540 -34.679 1.00 19.86 O ATOM 836 ND2 ASN A 106 -1.433 -22.521 -34.919 1.00 18.13 N ATOM 837 HD22 ASN A 106 -2.446 -22.507 -34.683 1.00 0.00 H ATOM 838 HD21 ASN A 106 -1.032 -21.786 -35.535 1.00 0.00 H ATOM 839 H ASN A 106 -3.507 -24.946 -35.048 1.00 0.00 H ATOM 840 N LEU A 107 -2.515 -28.003 -34.051 1.00 19.85 N ATOM 841 CA LEU A 107 -2.728 -29.271 -33.356 1.00 19.46 C ATOM 842 C LEU A 107 -2.791 -30.434 -34.370 1.00 20.98 C ATOM 843 O LEU A 107 -3.383 -30.303 -35.453 1.00 19.86 O ATOM 844 CB LEU A 107 -4.067 -29.237 -32.632 1.00 19.10 C ATOM 845 CG LEU A 107 -4.306 -28.202 -31.558 1.00 19.21 C ATOM 846 CD1 LEU A 107 -5.781 -28.143 -31.077 1.00 19.29 C ATOM 847 CD2 LEU A 107 -3.334 -28.556 -30.431 1.00 18.87 C ATOM 848 H LEU A 107 -3.094 -27.808 -34.893 1.00 0.00 H ATOM 849 N VAL A 108 -2.241 -31.583 -33.981 1.00 21.14 N ATOM 850 CA VAL A 108 -2.582 -32.820 -34.666 1.00 22.30 C ATOM 851 C VAL A 108 -3.652 -33.491 -33.836 1.00 23.88 C ATOM 852 O VAL A 108 -3.448 -33.761 -32.631 1.00 25.50 O ATOM 853 CB VAL A 108 -1.369 -33.746 -34.800 1.00 22.88 C ATOM 854 CG1 VAL A 108 -1.747 -34.913 -35.709 1.00 23.26 C ATOM 855 CG2 VAL A 108 -0.157 -32.967 -35.312 1.00 22.97 C ATOM 856 H VAL A 108 -1.568 -31.596 -33.188 1.00 0.00 H ATOM 857 N VAL A 109 -4.825 -33.737 -34.409 1.00 25.43 N ATOM 858 CA VAL A 109 -5.985 -34.028 -33.534 1.00 27.22 C ATOM 859 C VAL A 109 -6.361 -35.485 -33.659 1.00 28.88 C ATOM 860 O VAL A 109 -6.403 -36.201 -32.643 1.00 30.76 O ATOM 861 CB VAL A 109 -7.245 -33.207 -33.863 1.00 27.66 C ATOM 862 CG1 VAL A 109 -8.436 -33.650 -32.983 1.00 28.92 C ATOM 863 CG2 VAL A 109 -6.995 -31.729 -33.717 1.00 26.74 C ATOM 864 OXT VAL A 109 -6.687 -35.922 -34.759 1.00 29.22 O ATOM 865 H VAL A 109 -4.926 -33.726 -35.444 1.00 0.00 H TER 866 VAL A 109 HETATM 867 O HOH 1 -13.713 -24.677 -42.334 1.00 24.63 O HETATM 868 O HOH 2 9.512 -31.835 -25.942 1.00 27.73 O HETATM 869 O HOH 3 0.044 -6.023 -32.179 1.00 23.84 O HETATM 870 O HOH 4 -7.494 -25.099 -38.851 1.00 15.90 O HETATM 871 O HOH 5 -18.921 -14.362 -30.753 1.00 27.42 O HETATM 872 O HOH 6 2.497 -24.676 -33.227 1.00 18.76 O HETATM 873 O HOH 7 -6.037 0.491 -26.460 1.00 19.44 O HETATM 874 O HOH 8 -2.655 -37.647 -29.253 1.00 32.40 O HETATM 875 O HOH 9 -13.661 -26.144 -27.250 1.00 25.97 O HETATM 876 O HOH 10 2.076 -8.673 -28.537 1.00 24.07 O HETATM 877 O HOH 11 8.310 -27.182 -28.997 1.00 17.09 O HETATM 878 O HOH 12 -8.847 -27.467 -19.305 1.00 29.87 O HETATM 879 O HOH 13 5.334 -30.336 -31.096 1.00 18.27 O HETATM 880 O HOH 14 4.454 -34.394 -29.664 1.00 18.86 O HETATM 881 O HOH 15 3.150 -39.020 -26.673 1.00 26.42 O HETATM 882 O HOH 16 4.857 -24.962 -35.213 1.00 12.51 O HETATM 883 O HOH 17 -3.221 -36.392 -17.645 1.00 29.46 O HETATM 884 O HOH 18 5.423 -8.282 -35.934 1.00 29.30 O HETATM 885 O HOH 19 -15.139 -40.951 -27.472 1.00 24.69 O HETATM 886 O HOH 20 7.702 -29.790 -30.112 1.00 20.29 O HETATM 887 O HOH 21 10.215 -34.341 -26.481 1.00 25.53 O HETATM 888 O HOH 22 9.762 -30.993 -17.178 1.00 25.70 O HETATM 889 O HOH 23 -20.358 -9.104 -19.292 1.00 26.29 O HETATM 890 O HOH 24 -15.032 -10.362 -15.178 1.00 27.06 O HETATM 891 O HOH 25 -15.211 -23.181 -20.284 1.00 24.04 O HETATM 892 C ACE A 26 -16.843 -5.071 -19.649 1.00 0.08 C HETATM 893 O ACE A 26 -16.612 -5.609 -18.547 1.00 -0.35 O HETATM 894 H2 ACE A 26 -16.349 -4.945 -17.921 1.00 0.22 H HETATM 895 CH3 ACE A 26 -17.978 -4.028 -19.654 1.00 0.00 C HETATM 896 H3 ACE A 26 -18.096 -3.619 -20.669 1.00 0.03 H HETATM 897 H4 ACE A 26 -17.731 -3.213 -18.957 1.00 0.03 H HETATM 898 H5 ACE A 26 -18.917 -4.507 -19.340 1.00 0.03 H HETATM 899 N ACE A 26 -17.196 -6.081 -20.429 1.00 0.27 N HETATM 900 CA ACE A 26 -16.973 -7.554 -20.390 1.00 0.10 C HETATM 901 C ACE A 26 -15.503 -7.911 -20.282 1.00 0.23 C HETATM 902 O ACE A 26 -14.623 -7.394 -21.008 1.00 -0.39 O HETATM 903 N ACE A 26 -15.244 -8.832 -19.382 1.00 -0.26 N HETATM 904 CA ACE A 26 -13.876 -9.255 -19.098 1.00 0.15 C HETATM 905 C ACE A 26 -13.320 -10.146 -20.210 1.00 0.21 C HETATM 906 O ACE A 26 -14.073 -10.768 -20.963 1.00 -0.39 O HETATM 907 N ACE A 26 -11.995 -10.215 -20.315 1.00 -0.26 N HETATM 908 CA ACE A 26 -11.340 -11.111 -21.286 1.00 0.14 C HETATM 909 C ACE A 26 -11.721 -12.516 -20.904 1.00 0.21 C HETATM 910 O ACE A 26 -12.152 -13.276 -21.740 1.00 -0.39 O HETATM 911 N ACE A 26 -11.534 -12.813 -19.617 1.00 -0.26 N HETATM 912 CA ACE A 26 -12.003 -14.008 -18.940 1.00 0.13 C HETATM 913 C ACE A 26 -13.285 -14.589 -19.515 1.00 0.20 C HETATM 914 O ACE A 26 -13.286 -15.720 -19.957 1.00 -0.39 O HETATM 915 N ACE A 26 -14.337 -13.779 -19.505 1.00 -0.26 N HETATM 916 CA ACE A 26 -15.695 -14.163 -19.946 1.00 0.13 C HETATM 917 C ACE A 26 -15.799 -14.333 -21.464 1.00 0.20 C HETATM 918 O ACE A 26 -16.383 -15.311 -21.928 1.00 -0.39 O HETATM 919 N ACE A 26 -15.214 -13.410 -22.225 1.00 -0.26 N HETATM 920 CA ACE A 26 -15.175 -13.519 -23.692 1.00 0.14 C HETATM 921 C ACE A 26 -14.561 -14.837 -24.141 1.00 0.21 C HETATM 922 O ACE A 26 -15.027 -15.437 -25.096 1.00 -0.39 O HETATM 923 N ACE A 26 -13.478 -15.209 -23.455 1.00 -0.26 N HETATM 924 CA ACE A 26 -12.775 -16.463 -23.628 1.00 0.14 C HETATM 925 C ACE A 26 -13.596 -17.591 -23.062 1.00 0.20 C HETATM 926 O ACE A 26 -13.226 -18.733 -23.354 1.00 -0.39 O HETATM 927 N ACE A 26 -14.416 -17.395 -22.065 1.00 -0.27 N HETATM 928 CA ACE A 26 -15.350 -18.349 -21.458 1.00 0.11 C HETATM 929 C ACE A 26 -16.671 -18.683 -22.266 1.00 0.11 C HETATM 930 O ACE A 26 -16.675 -19.714 -22.996 1.00 -0.35 O HETATM 931 H70 ACE A 26 -16.532 -20.483 -22.457 1.00 0.22 H HETATM 932 N ACE A 26 -16.880 -17.780 -23.207 1.00 0.27 N HETATM 933 CA ACE A 26 -17.835 -17.704 -24.374 1.00 0.07 C HETATM 934 C ACE A 26 -17.265 -18.423 -25.609 1.00 0.23 C HETATM 935 O ACE A 26 -17.983 -19.143 -26.292 1.00 -0.39 O HETATM 936 N ACE A 26 -15.971 -18.206 -25.862 1.00 -0.26 N HETATM 937 CA ACE A 26 -15.169 -18.966 -26.842 1.00 0.13 C HETATM 938 C ACE A 26 -15.131 -20.512 -26.666 1.00 0.20 C HETATM 939 O ACE A 26 -15.398 -21.250 -27.629 1.00 -0.39 O HETATM 940 N ACE A 26 -14.722 -21.002 -25.500 1.00 -0.26 N HETATM 941 CA ACE A 26 -15.083 -22.355 -25.047 1.00 0.15 C HETATM 942 C ACE A 26 -16.631 -22.432 -24.808 1.00 0.21 C HETATM 943 O ACE A 26 -17.392 -21.765 -25.494 1.00 -0.39 O HETATM 944 N ACE A 26 -17.084 -23.244 -23.852 1.00 -0.26 N HETATM 945 CA ACE A 26 -18.501 -23.328 -23.422 1.00 0.14 C HETATM 946 C ACE A 26 -19.406 -23.857 -24.550 1.00 0.20 C HETATM 947 O ACE A 26 -20.056 -24.902 -24.386 1.00 -0.39 O HETATM 948 N ACE A 26 -19.766 -23.252 -25.606 1.00 -0.30 N HETATM 949 H103 ACE A 26 -20.361 -23.710 -26.266 1.00 0.18 H HETATM 950 H104 ACE A 26 -19.454 -22.317 -25.778 1.00 0.18 H HETATM 951 CB ACE A 26 -19.035 -21.989 -22.832 1.00 0.06 C HETATM 952 SG ACE A 26 -18.889 -21.723 -21.018 1.00 -0.04 S HETATM 953 C1 ACE A 26 -19.414 -20.399 -20.237 1.00 0.12 C HETATM 954 S ACE A 26 -20.891 -19.901 -21.203 1.00 -0.27 S HETATM 955 NZ ACE A 26 -19.440 -19.535 -19.024 1.00 -0.29 N HETATM 956 CE ACE A 26 -18.410 -19.667 -17.924 1.00 0.04 C HETATM 957 CD ACE A 26 -17.319 -18.601 -18.051 1.00 -0.03 C HETATM 958 CG ACE A 26 -16.306 -18.995 -19.144 1.00 -0.05 C HETATM 959 CB ACE A 26 -15.780 -17.859 -20.066 1.00 -0.02 C HETATM 960 H61 ACE A 26 -16.579 -17.114 -20.191 1.00 0.03 H HETATM 961 H62 ACE A 26 -14.913 -17.389 -19.579 1.00 0.03 H HETATM 962 H63 ACE A 26 -15.436 -19.444 -18.643 1.00 0.03 H HETATM 963 H64 ACE A 26 -16.788 -19.747 -19.787 1.00 0.03 H HETATM 964 H65 ACE A 26 -17.782 -17.639 -18.316 1.00 0.03 H HETATM 965 H66 ACE A 26 -16.794 -18.503 -17.089 1.00 0.03 H HETATM 966 H67 ACE A 26 -18.909 -19.554 -16.951 1.00 0.05 H HETATM 967 H68 ACE A 26 -17.947 -20.663 -17.985 1.00 0.05 H HETATM 968 H69 ACE A 26 -20.160 -18.847 -18.934 1.00 0.20 H HETATM 969 H101 ACE A 26 -20.103 -21.922 -23.087 1.00 0.05 H HETATM 970 H102 ACE A 26 -18.488 -21.173 -23.327 1.00 0.05 H HETATM 971 H100 ACE A 26 -18.540 -24.067 -22.609 1.00 0.08 H HETATM 972 H99 ACE A 26 -16.422 -23.837 -23.393 1.00 0.19 H HETATM 973 CB ACE A 26 -14.297 -22.709 -23.771 1.00 0.08 C HETATM 974 OG ACE A 26 -12.979 -22.168 -23.750 1.00 -0.39 O HETATM 975 H98 ACE A 26 -13.026 -21.221 -23.803 1.00 0.21 H HETATM 976 H96 ACE A 26 -14.226 -23.804 -23.698 1.00 0.06 H HETATM 977 H97 ACE A 26 -14.848 -22.319 -22.902 1.00 0.06 H HETATM 978 H95 ACE A 26 -14.814 -23.076 -25.833 1.00 0.08 H HETATM 979 H94 ACE A 26 -14.150 -20.432 -24.911 1.00 0.19 H HETATM 980 CB ACE A 26 -13.750 -18.378 -26.837 1.00 -0.01 C HETATM 981 CG ACE A 26 -12.704 -18.949 -27.781 1.00 -0.04 C HETATM 982 CD1 ACE A 26 -12.244 -20.335 -27.354 1.00 -0.06 C HETATM 983 H88 ACE A 26 -11.490 -20.706 -28.064 1.00 0.02 H HETATM 984 H89 ACE A 26 -13.105 -21.020 -27.342 1.00 0.02 H HETATM 985 H90 ACE A 26 -11.804 -20.281 -26.347 1.00 0.02 H HETATM 986 CD2 ACE A 26 -13.143 -18.854 -29.238 1.00 -0.06 C HETATM 987 H91 ACE A 26 -13.458 -17.823 -29.460 1.00 0.02 H HETATM 988 H92 ACE A 26 -13.985 -19.540 -29.413 1.00 0.02 H HETATM 989 H93 ACE A 26 -12.303 -19.130 -29.893 1.00 0.02 H HETATM 990 H87 ACE A 26 -11.821 -18.300 -27.691 1.00 0.03 H HETATM 991 H85 ACE A 26 -13.358 -18.494 -25.816 1.00 0.03 H HETATM 992 H86 ACE A 26 -13.845 -17.308 -27.073 1.00 0.03 H HETATM 993 H84 ACE A 26 -15.612 -18.779 -27.831 1.00 0.08 H HETATM 994 H83 ACE A 26 -15.513 -17.478 -25.352 1.00 0.19 H HETATM 995 CB ACE A 26 -18.262 -16.242 -24.686 1.00 0.01 C HETATM 996 CG ACE A 26 -19.199 -15.608 -23.629 1.00 -0.04 C HETATM 997 CD1 ACE A 26 -19.174 -14.068 -23.590 1.00 -0.06 C HETATM 998 H77 ACE A 26 -19.866 -13.710 -22.814 1.00 0.02 H HETATM 999 H78 ACE A 26 -19.483 -13.671 -24.568 1.00 0.02 H HETATM 1000 H79 ACE A 26 -18.155 -13.723 -23.360 1.00 0.02 H HETATM 1001 CD2 ACE A 26 -20.634 -16.115 -23.802 1.00 -0.06 C HETATM 1002 H80 ACE A 26 -20.634 -17.215 -23.828 1.00 0.02 H HETATM 1003 H81 ACE A 26 -21.049 -15.726 -24.744 1.00 0.02 H HETATM 1004 H82 ACE A 26 -21.250 -15.768 -22.959 1.00 0.02 H HETATM 1005 H76 ACE A 26 -18.844 -15.954 -22.647 1.00 0.03 H HETATM 1006 H74 ACE A 26 -18.783 -16.235 -25.655 1.00 0.03 H HETATM 1007 H75 ACE A 26 -17.354 -15.626 -24.754 1.00 0.03 H HETATM 1008 H73 ACE A 26 -18.746 -18.245 -24.080 1.00 0.11 H HETATM 1009 H71 ACE A 26 -15.976 -17.686 -23.642 1.00 0.21 H HETATM 1010 H72 ACE A 26 -17.089 -16.945 -22.683 1.00 0.21 H HETATM 1011 H58 ACE A 26 -17.504 -18.724 -21.549 1.00 0.12 H HETATM 1012 H60 ACE A 26 -14.798 -19.293 -21.339 1.00 0.06 H HETATM 1013 H59 ACE A 26 -14.406 -16.479 -21.665 1.00 0.19 H HETATM 1014 CB ACE A 26 -11.372 -16.445 -22.942 1.00 0.00 C HETATM 1015 CG ACE A 26 -10.400 -17.562 -23.446 1.00 -0.04 C HETATM 1016 CD1 ACE A 26 -10.129 -18.726 -22.810 1.00 0.02 C HETATM 1017 NE1 ACE A 26 -9.232 -19.478 -23.531 1.00 -0.29 N HETATM 1018 CE2 ACE A 26 -8.880 -18.809 -24.663 1.00 0.06 C HETATM 1019 CD2 ACE A 26 -9.592 -17.582 -24.657 1.00 -0.02 C HETATM 1020 CE3 ACE A 26 -9.403 -16.695 -25.729 1.00 -0.07 C HETATM 1021 CZ3 ACE A 26 -8.524 -17.058 -26.766 1.00 -0.08 C HETATM 1022 CH2 ACE A 26 -7.825 -18.285 -26.735 1.00 -0.08 C HETATM 1023 CZ2 ACE A 26 -7.986 -19.171 -25.704 1.00 -0.04 C HETATM 1024 H55 ACE A 26 -7.451 -20.113 -25.683 1.00 0.05 H HETATM 1025 H57 ACE A 26 -7.147 -18.530 -27.544 1.00 0.05 H HETATM 1026 H56 ACE A 26 -8.381 -16.384 -27.603 1.00 0.05 H HETATM 1027 H54 ACE A 26 -9.926 -15.746 -25.757 1.00 0.05 H HETATM 1028 H53 ACE A 26 -8.880 -20.406 -23.256 1.00 0.22 H HETATM 1029 H52 ACE A 26 -10.562 -19.026 -21.857 1.00 0.08 H HETATM 1030 H50 ACE A 26 -11.515 -16.575 -21.859 1.00 0.04 H HETATM 1031 H51 ACE A 26 -10.905 -15.468 -23.136 1.00 0.04 H HETATM 1032 H49 ACE A 26 -12.632 -16.634 -24.705 1.00 0.08 H HETATM 1033 H48 ACE A 26 -13.125 -14.573 -22.769 1.00 0.19 H HETATM 1034 CB ACE A 26 -14.371 -12.385 -24.330 1.00 0.02 C HETATM 1035 CG ACE A 26 -15.126 -11.098 -24.571 1.00 -0.05 C HETATM 1036 CD1 ACE A 26 -16.287 -11.060 -25.344 1.00 -0.07 C HETATM 1037 CE1 ACE A 26 -16.966 -9.846 -25.550 1.00 -0.04 C HETATM 1038 CZ ACE A 26 -16.437 -8.668 -25.028 1.00 0.08 C HETATM 1039 CE2 ACE A 26 -15.274 -8.697 -24.302 1.00 -0.04 C HETATM 1040 CD2 ACE A 26 -14.633 -9.895 -24.081 1.00 -0.07 C HETATM 1041 H44 ACE A 26 -13.714 -9.900 -23.506 1.00 0.05 H HETATM 1042 H46 ACE A 26 -14.860 -7.778 -23.903 1.00 0.05 H HETATM 1043 OH ACE A 26 -17.006 -7.413 -25.208 1.00 -0.34 O HETATM 1044 H47 ACE A 26 -17.802 -7.498 -25.720 1.00 0.25 H HETATM 1045 H45 ACE A 26 -17.894 -9.827 -26.110 1.00 0.05 H HETATM 1046 H43 ACE A 26 -16.668 -11.972 -25.789 1.00 0.05 H HETATM 1047 H41 ACE A 26 -13.995 -12.742 -25.300 1.00 0.05 H HETATM 1048 H42 ACE A 26 -13.522 -12.159 -23.668 1.00 0.05 H HETATM 1049 H40 ACE A 26 -16.209 -13.468 -24.062 1.00 0.08 H HETATM 1050 H39 ACE A 26 -14.788 -12.619 -21.786 1.00 0.19 H HETATM 1051 CB ACE A 26 -16.698 -13.104 -19.444 1.00 -0.00 C HETATM 1052 CG ACE A 26 -18.140 -13.222 -19.946 1.00 0.00 C HETATM 1053 CD ACE A 26 -19.108 -12.329 -19.140 1.00 0.04 C HETATM 1054 OE1 ACE A 26 -20.358 -12.486 -19.261 1.00 -0.57 O HETATM 1055 OE2 ACE A 26 -18.623 -11.479 -18.374 1.00 -0.57 O HETATM 1056 H37 ACE A 26 -18.463 -14.269 -19.854 1.00 0.04 H HETATM 1057 H38 ACE A 26 -18.174 -12.919 -21.003 1.00 0.04 H HETATM 1058 H35 ACE A 26 -16.320 -12.117 -19.749 1.00 0.03 H HETATM 1059 H36 ACE A 26 -16.723 -13.164 -18.346 1.00 0.03 H HETATM 1060 H34 ACE A 26 -15.945 -15.129 -19.483 1.00 0.08 H HETATM 1061 H33 ACE A 26 -14.201 -12.844 -19.176 1.00 0.19 H HETATM 1062 CB ACE A 26 -12.187 -13.709 -17.475 1.00 -0.02 C HETATM 1063 H30 ACE A 26 -12.543 -14.613 -16.958 1.00 0.03 H HETATM 1064 H31 ACE A 26 -12.926 -12.903 -17.355 1.00 0.03 H HETATM 1065 H32 ACE A 26 -11.227 -13.393 -17.042 1.00 0.03 H HETATM 1066 H29 ACE A 26 -11.221 -14.774 -19.042 1.00 0.08 H HETATM 1067 H28 ACE A 26 -11.024 -12.151 -19.068 1.00 0.19 H HETATM 1068 CB ACE A 26 -9.818 -10.961 -21.200 1.00 0.02 C HETATM 1069 CG ACE A 26 -9.024 -11.915 -22.075 1.00 -0.04 C HETATM 1070 CD1 ACE A 26 -9.086 -11.865 -23.456 1.00 -0.06 C HETATM 1071 CE1 ACE A 26 -8.305 -12.700 -24.232 1.00 -0.07 C HETATM 1072 CZ ACE A 26 -7.425 -13.575 -23.627 1.00 -0.07 C HETATM 1073 CE2 ACE A 26 -7.349 -13.631 -22.261 1.00 -0.07 C HETATM 1074 CD2 ACE A 26 -8.117 -12.782 -21.497 1.00 -0.06 C HETATM 1075 H24 ACE A 26 -8.008 -12.794 -20.419 1.00 0.06 H HETATM 1076 H26 ACE A 26 -6.686 -14.342 -21.782 1.00 0.06 H HETATM 1077 H27 ACE A 26 -6.795 -14.217 -24.233 1.00 0.06 H HETATM 1078 H25 ACE A 26 -8.383 -12.668 -25.313 1.00 0.06 H HETATM 1079 H23 ACE A 26 -9.756 -11.161 -23.936 1.00 0.06 H HETATM 1080 H21 ACE A 26 -9.518 -11.128 -20.155 1.00 0.05 H HETATM 1081 H22 ACE A 26 -9.560 -9.933 -21.496 1.00 0.05 H HETATM 1082 H20 ACE A 26 -11.681 -10.883 -22.307 1.00 0.08 H HETATM 1083 H19 ACE A 26 -11.429 -9.644 -19.720 1.00 0.19 H HETATM 1084 CB ACE A 26 -13.851 -10.000 -17.772 1.00 0.08 C HETATM 1085 OG ACE A 26 -14.360 -11.326 -17.928 1.00 -0.39 O HETATM 1086 H18 ACE A 26 -14.336 -11.774 -17.090 1.00 0.21 H HETATM 1087 H16 ACE A 26 -14.471 -9.459 -17.042 1.00 0.06 H HETATM 1088 H17 ACE A 26 -12.815 -10.052 -17.406 1.00 0.06 H HETATM 1089 H15 ACE A 26 -13.241 -8.361 -19.018 1.00 0.08 H HETATM 1090 H14 ACE A 26 -16.000 -9.252 -18.881 1.00 0.19 H HETATM 1091 CB ACE A 26 -17.638 -8.268 -21.591 1.00 0.11 C HETATM 1092 OG1 ACE A 26 -19.052 -8.090 -21.501 1.00 -0.38 O HETATM 1093 H10 ACE A 26 -19.366 -8.465 -20.687 1.00 0.21 H HETATM 1094 CG2 ACE A 26 -17.324 -9.747 -21.622 1.00 -0.03 C HETATM 1095 H11 ACE A 26 -17.817 -10.208 -22.490 1.00 0.03 H HETATM 1096 H12 ACE A 26 -17.690 -10.219 -20.698 1.00 0.03 H HETATM 1097 H13 ACE A 26 -16.236 -9.889 -21.700 1.00 0.03 H HETATM 1098 H9 ACE A 26 -17.271 -7.811 -22.522 1.00 0.07 H HETATM 1099 H8 ACE A 26 -17.463 -7.928 -19.479 1.00 0.11 H HETATM 1100 H6 ACE A 26 -16.815 -5.819 -21.325 1.00 0.21 H HETATM 1101 H7 ACE A 26 -18.201 -6.005 -20.456 1.00 0.21 H HETATM 1102 H1 ACE A 26 -15.926 -4.591 -20.021 1.00 0.12 H CONECT 1 2 10 11 12 CONECT 10 1 CONECT 11 1 CONECT 12 1 CONECT 892 893 895 899 1102 CONECT 893 892 894 CONECT 894 893 CONECT 895 892 896 897 898 CONECT 896 895 CONECT 897 895 CONECT 898 895 CONECT 899 892 900 1100 1101 CONECT 900 899 901 1091 1099 CONECT 901 900 902 903 CONECT 902 901 CONECT 903 901 904 1090 CONECT 904 903 905 1084 1089 CONECT 905 904 906 907 CONECT 906 905 CONECT 907 905 908 1083 CONECT 908 907 909 1068 1082 CONECT 909 908 910 911 CONECT 910 909 CONECT 911 909 912 1067 CONECT 912 911 913 1062 1066 CONECT 913 912 914 915 CONECT 914 913 CONECT 915 913 916 1061 CONECT 916 915 917 1051 1060 CONECT 917 916 918 919 CONECT 918 917 CONECT 919 917 920 1050 CONECT 920 919 921 1034 1049 CONECT 921 920 922 923 CONECT 922 921 CONECT 923 921 924 1033 CONECT 924 923 925 1014 1032 CONECT 925 924 926 927 CONECT 926 925 CONECT 927 925 928 1013 CONECT 928 927 929 959 1012 CONECT 929 928 930 932 1011 CONECT 930 929 931 CONECT 931 930 CONECT 932 929 933 1009 1010 CONECT 933 932 934 995 1008 CONECT 934 933 935 936 CONECT 935 934 CONECT 936 934 937 994 CONECT 937 936 938 980 993 CONECT 938 937 939 940 CONECT 939 938 CONECT 940 938 941 979 CONECT 941 940 942 973 978 CONECT 942 941 943 944 CONECT 943 942 CONECT 944 942 945 972 CONECT 945 944 946 951 971 CONECT 946 945 947 948 CONECT 947 946 CONECT 948 946 949 950 CONECT 949 948 CONECT 950 948 CONECT 951 945 952 969 970 CONECT 952 951 953 CONECT 953 952 954 955 CONECT 954 953 CONECT 955 953 956 968 CONECT 956 955 957 966 967 CONECT 957 956 958 964 965 CONECT 958 957 959 962 963 CONECT 959 928 958 960 961 CONECT 960 959 CONECT 961 959 CONECT 962 958 CONECT 963 958 CONECT 964 957 CONECT 965 957 CONECT 966 956 CONECT 967 956 CONECT 968 955 CONECT 969 951 CONECT 970 951 CONECT 971 945 CONECT 972 944 CONECT 973 941 974 976 977 CONECT 974 973 975 CONECT 975 974 CONECT 976 973 CONECT 977 973 CONECT 978 941 CONECT 979 940 CONECT 980 937 981 991 992 CONECT 981 980 982 986 990 CONECT 982 981 983 984 985 CONECT 983 982 CONECT 984 982 CONECT 985 982 CONECT 986 981 987 988 989 CONECT 987 986 CONECT 988 986 CONECT 989 986 CONECT 990 981 CONECT 991 980 CONECT 992 980 CONECT 993 937 CONECT 994 936 CONECT 995 933 996 1006 1007 CONECT 996 995 997 1001 1005 CONECT 997 996 998 999 1000 CONECT 998 997 CONECT 999 997 CONECT 1000 997 CONECT 1001 996 1002 1003 1004 CONECT 1002 1001 CONECT 1003 1001 CONECT 1004 1001 CONECT 1005 996 CONECT 1006 995 CONECT 1007 995 CONECT 1008 933 CONECT 1009 932 CONECT 1010 932 CONECT 1011 929 CONECT 1012 928 CONECT 1013 927 CONECT 1014 924 1015 1030 1031 CONECT 1015 1014 1016 1019 CONECT 1016 1015 1017 1029 CONECT 1017 1016 1018 1028 CONECT 1018 1017 1019 1023 CONECT 1019 1015 1018 1020 CONECT 1020 1019 1021 1027 CONECT 1021 1020 1022 1026 CONECT 1022 1021 1023 1025 CONECT 1023 1018 1022 1024 CONECT 1024 1023 CONECT 1025 1022 CONECT 1026 1021 CONECT 1027 1020 CONECT 1028 1017 CONECT 1029 1016 CONECT 1030 1014 CONECT 1031 1014 CONECT 1032 924 CONECT 1033 923 CONECT 1034 920 1035 1047 1048 CONECT 1035 1034 1036 1040 CONECT 1036 1035 1037 1046 CONECT 1037 1036 1038 1045 CONECT 1038 1037 1039 1043 CONECT 1039 1038 1040 1042 CONECT 1040 1035 1039 1041 CONECT 1041 1040 CONECT 1042 1039 CONECT 1043 1038 1044 CONECT 1044 1043 CONECT 1045 1037 CONECT 1046 1036 CONECT 1047 1034 CONECT 1048 1034 CONECT 1049 920 CONECT 1050 919 CONECT 1051 916 1052 1058 1059 CONECT 1052 1051 1053 1056 1057 CONECT 1053 1052 1054 1055 CONECT 1054 1053 CONECT 1055 1053 CONECT 1056 1052 CONECT 1057 1052 CONECT 1058 1051 CONECT 1059 1051 CONECT 1060 916 CONECT 1061 915 CONECT 1062 912 1063 1064 1065 CONECT 1063 1062 CONECT 1064 1062 CONECT 1065 1062 CONECT 1066 912 CONECT 1067 911 CONECT 1068 908 1069 1080 1081 CONECT 1069 1068 1070 1074 CONECT 1070 1069 1071 1079 CONECT 1071 1070 1072 1078 CONECT 1072 1071 1073 1077 CONECT 1073 1072 1074 1076 CONECT 1074 1069 1073 1075 CONECT 1075 1074 CONECT 1076 1073 CONECT 1077 1072 CONECT 1078 1071 CONECT 1079 1070 CONECT 1080 1068 CONECT 1081 1068 CONECT 1082 908 CONECT 1083 907 CONECT 1084 904 1085 1087 1088 CONECT 1085 1084 1086 CONECT 1086 1085 CONECT 1087 1084 CONECT 1088 1084 CONECT 1089 904 CONECT 1090 903 CONECT 1091 900 1092 1094 1098 CONECT 1092 1091 1093 CONECT 1093 1092 CONECT 1094 1091 1095 1096 1097 CONECT 1095 1094 CONECT 1096 1094 CONECT 1097 1094 CONECT 1098 1091 CONECT 1099 900 CONECT 1100 899 CONECT 1101 899 CONECT 1102 892 MASTER 0 0 0 0 0 0 0 0 1101 1 215 7 END
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Entry Information
PDB ID
5vk0
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase Mdm2
Ligand Name
14-mer
EC.Number
E.C.2.3.2.27
Resolution
1.8(Å)
Affinity (Kd/Ki/IC50)
Kd=0.18nM
Release Year
2018
Protein/NA Sequence
Check fasta file
Primary Reference
(2019) Chem Sci Vol. 10: pp. 1522-1530
Ligand Properties
Formula
C
7
1
H
1
0
5
N
1
5
O
1
9
S
2
Molecular Weight
1536.810
Exact Mass
1535.720
No. of atoms
212
No. of bonds
216
Polar Surface Area
611.2
LOGP Value
0.57 (
Computed with XLOGP3
)
1.21 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 21
No. of Hydrogen Bond Acceptors: 19
No. of Rotatable Bonds: 45
No. of Nitrogen and Oxygen Atoms: 34
No. of Rings: 5
Canonical SMILES
OC[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]1CCCCNC(=S)SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH2+][C@H]1O)CC(C)C)CC(C)C)CO)C(=O)N)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)CCC(=O)O)C)Cc1ccccc1)NC(=O)[C@H]([C@H](O)C)[NH2+][C@H](O)C
InChI String
InChI=1S/C71H103N15O19S2/c1-36(2)27-49-64(99)80-50(28-37(3)4)65(100)84-54(33-87)69(104)86-56(59(72)94)35-107-71(106)73-26-14-13-19-47(61(96)79-49)78-67(102)53(31-43-32-74-46-18-12-11-17-45(43)46)83-66(101)52(30-42-20-22-44(91)23-21-42)81-62(97)48(24-25-57(92)93)77-60(95)38(5)75-63(98)51(29-41-15-9-8-10-16-41)82-68(103)55(34-88)85-70(105)58(39(6)89)76-40(7)90/h8-12,15-18,20-23,32,36-40,47-56,58,61,74,76,79,87-91,96H,13-14,19,24-31,33-35H2,1-7H3,(H2,72,94)(H,73,106)(H,75,98)(H,77,95)(H,78,102)(H,80,99)(H,81,97)(H,82,103)(H,83,101)(H,84,100)(H,85,105)(H,86,104)(H,92,93)/p+2/t38-,39+,40+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,58-,61-/m0/s1
Links to External Databases
RCSB PDB
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PDBsum
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Pubchem
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UniProtKB AC
UniProt accession number (AC):
Q00987
Entrez Gene ID
NCBI Entrez Gene ID:
4193
ASD
Information of known allosteric effects of PDB entries
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