Browse entries in the PDBbind-CN Database
HEADER 4OAS_COMPLEX COMPND 4OAS_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 93 GLN ILE PRO ALA SER GLU GLN GLU THR LEU VAL ARG PRO SEQRES 2 A 93 LYS PRO LEU LEU LEU LYS LEU LEU LYS SER VAL GLY ALA SEQRES 3 A 93 GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU PHE TYR SEQRES 4 A 93 LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR ASP GLU SEQRES 5 A 93 LYS GLN GLN HIS ILE VAL TYR CYS SER ASN ASP LEU LEU SEQRES 6 A 93 GLY ASP LEU PHE GLY VAL PRO SER PHE SER VAL LYS GLU SEQRES 7 A 93 HIS ARG LYS ILE TYR THR MET ILE TYR ARG ASN LEU VAL SEQRES 8 A 93 VAL VAL HET UNN A 202 71 ATOM 1 N GLN A 18 -24.415 3.337 -6.625 1.00 29.13 N ATOM 2 CA GLN A 18 -23.789 4.640 -6.273 1.00 27.40 C ATOM 3 C GLN A 18 -23.991 5.649 -7.408 1.00 26.52 C ATOM 4 O GLN A 18 -24.468 6.773 -7.191 1.00 26.98 O ATOM 5 CB GLN A 18 -22.303 4.435 -6.003 1.00 29.23 C ATOM 6 HN3 GLN A 18 -23.977 2.966 -7.492 1.00 0.00 H ATOM 7 HN2 GLN A 18 -25.434 3.474 -6.781 1.00 0.00 H ATOM 8 HN1 GLN A 18 -24.270 2.663 -5.847 1.00 0.00 H ATOM 9 N ILE A 19 -23.644 5.227 -8.618 1.00 24.43 N ATOM 10 CA ILE A 19 -23.772 6.054 -9.813 1.00 22.02 C ATOM 11 C ILE A 19 -25.005 5.617 -10.597 1.00 20.17 C ATOM 12 O ILE A 19 -25.058 4.502 -11.110 1.00 20.27 O ATOM 13 CB ILE A 19 -22.517 5.897 -10.696 1.00 21.64 C ATOM 14 CG1 ILE A 19 -21.309 6.484 -9.969 1.00 23.05 C ATOM 15 CG2 ILE A 19 -22.714 6.570 -12.042 1.00 22.07 C ATOM 16 CD1 ILE A 19 -20.005 6.255 -10.685 1.00 22.61 C ATOM 17 H ILE A 19 -23.264 4.264 -8.718 1.00 0.00 H ATOM 18 N PRO A 20 -26.011 6.501 -10.712 1.00 18.39 N ATOM 19 CA PRO A 20 -27.232 6.159 -11.442 1.00 16.80 C ATOM 20 C PRO A 20 -27.011 5.935 -12.937 1.00 16.31 C ATOM 21 O PRO A 20 -26.209 6.615 -13.568 1.00 16.18 O ATOM 22 CB PRO A 20 -28.134 7.352 -11.159 1.00 15.86 C ATOM 23 CG PRO A 20 -27.156 8.487 -11.126 1.00 16.40 C ATOM 24 CD PRO A 20 -26.037 7.913 -10.289 1.00 18.08 C ATOM 25 N ALA A 21 -27.746 4.989 -13.509 1.00 14.74 N ATOM 26 CA ALA A 21 -27.604 4.695 -14.929 1.00 15.66 C ATOM 27 C ALA A 21 -28.067 5.849 -15.820 1.00 14.37 C ATOM 28 O ALA A 21 -27.662 5.947 -16.975 1.00 14.31 O ATOM 29 CB ALA A 21 -28.372 3.415 -15.275 1.00 16.24 C ATOM 30 H ALA A 21 -28.430 4.452 -12.938 1.00 0.00 H ATOM 31 N SER A 22 -28.914 6.724 -15.285 1.00 13.79 N ATOM 32 CA SER A 22 -29.416 7.853 -16.059 1.00 14.20 C ATOM 33 C SER A 22 -28.282 8.808 -16.435 1.00 14.04 C ATOM 34 O SER A 22 -28.382 9.550 -17.403 1.00 13.98 O ATOM 35 CB SER A 22 -30.493 8.606 -15.265 1.00 14.58 C ATOM 36 OG SER A 22 -29.934 9.293 -14.162 1.00 16.64 O ATOM 37 HG SER A 22 -30.652 9.767 -13.672 1.00 0.00 H ATOM 38 H SER A 22 -29.223 6.601 -14.300 1.00 0.00 H ATOM 39 N GLU A 23 -27.203 8.769 -15.663 1.00 14.10 N ATOM 40 CA GLU A 23 -26.046 9.622 -15.917 1.00 14.76 C ATOM 41 C GLU A 23 -25.441 9.313 -17.282 1.00 15.23 C ATOM 42 O GLU A 23 -24.894 10.199 -17.936 1.00 14.48 O ATOM 43 CB GLU A 23 -25.011 9.420 -14.799 1.00 15.16 C ATOM 44 CG GLU A 23 -23.554 9.812 -15.112 1.00 15.71 C ATOM 45 CD GLU A 23 -23.357 11.272 -15.496 1.00 15.55 C ATOM 46 OE1 GLU A 23 -24.283 12.095 -15.314 1.00 14.69 O ATOM 47 OE2 GLU A 23 -22.247 11.597 -15.989 1.00 15.90 O ATOM 48 H GLU A 23 -27.181 8.113 -14.856 1.00 0.00 H ATOM 49 N GLN A 24 -25.547 8.064 -17.728 1.00 15.03 N ATOM 50 CA GLN A 24 -24.970 7.714 -19.023 1.00 15.32 C ATOM 51 C GLN A 24 -25.739 8.261 -20.220 1.00 14.89 C ATOM 52 O GLN A 24 -25.249 8.232 -21.350 1.00 13.77 O ATOM 53 CB GLN A 24 -24.793 6.193 -19.139 1.00 18.12 C ATOM 54 CG GLN A 24 -23.644 5.685 -18.268 1.00 21.65 C ATOM 55 CD GLN A 24 -23.158 4.305 -18.655 1.00 24.98 C ATOM 56 OE1 GLN A 24 -23.289 3.888 -19.805 1.00 27.90 O ATOM 57 NE2 GLN A 24 -22.562 3.597 -17.699 1.00 26.43 N ATOM 58 HE22 GLN A 24 -22.473 3.989 -16.740 1.00 0.00 H ATOM 59 HE21 GLN A 24 -22.185 2.651 -17.911 1.00 0.00 H ATOM 60 H GLN A 24 -26.036 7.344 -17.160 1.00 0.00 H ATOM 61 N GLU A 25 -26.936 8.784 -19.973 1.00 13.47 N ATOM 62 CA GLU A 25 -27.746 9.337 -21.048 1.00 14.56 C ATOM 63 C GLU A 25 -27.551 10.851 -21.204 1.00 14.43 C ATOM 64 O GLU A 25 -27.965 11.435 -22.205 1.00 15.06 O ATOM 65 CB GLU A 25 -29.223 9.018 -20.791 1.00 15.75 C ATOM 66 CG GLU A 25 -29.526 7.525 -20.772 1.00 18.38 C ATOM 67 CD GLU A 25 -30.764 7.185 -19.960 1.00 20.75 C ATOM 68 OE1 GLU A 25 -31.767 7.908 -20.097 1.00 21.68 O ATOM 69 OE2 GLU A 25 -30.726 6.195 -19.197 1.00 20.11 O ATOM 70 H GLU A 25 -27.298 8.798 -18.998 1.00 0.00 H ATOM 71 N THR A 26 -26.909 11.482 -20.222 1.00 14.64 N ATOM 72 CA THR A 26 -26.697 12.930 -20.264 1.00 15.34 C ATOM 73 C THR A 26 -25.783 13.358 -21.409 1.00 14.70 C ATOM 74 O THR A 26 -24.921 12.591 -21.846 1.00 14.52 O ATOM 75 CB THR A 26 -26.134 13.460 -18.939 1.00 15.47 C ATOM 76 OG1 THR A 26 -24.844 12.884 -18.698 1.00 15.56 O ATOM 77 CG2 THR A 26 -27.077 13.109 -17.786 1.00 16.35 C ATOM 78 HG1 THR A 26 -24.928 11.899 -18.649 1.00 0.00 H ATOM 79 H THR A 26 -26.552 10.937 -19.412 1.00 0.00 H ATOM 80 N LEU A 27 -25.975 14.595 -21.869 1.00 14.64 N ATOM 81 CA LEU A 27 -25.245 15.141 -23.014 1.00 12.82 C ATOM 82 C LEU A 27 -24.080 16.067 -22.685 1.00 13.38 C ATOM 83 O LEU A 27 -24.221 17.010 -21.909 1.00 13.06 O ATOM 84 CB LEU A 27 -26.243 15.857 -23.914 1.00 14.01 C ATOM 85 CG LEU A 27 -27.486 15.020 -24.248 1.00 15.14 C ATOM 86 CD1 LEU A 27 -28.539 15.909 -24.898 1.00 16.49 C ATOM 87 CD2 LEU A 27 -27.112 13.846 -25.151 1.00 15.51 C ATOM 88 H LEU A 27 -26.675 15.199 -21.393 1.00 0.00 H ATOM 89 N VAL A 28 -22.938 15.813 -23.316 1.00 12.20 N ATOM 90 CA VAL A 28 -21.737 16.597 -23.049 1.00 13.07 C ATOM 91 C VAL A 28 -20.936 16.942 -24.302 1.00 12.92 C ATOM 92 O VAL A 28 -21.113 16.327 -25.353 1.00 12.87 O ATOM 93 CB VAL A 28 -20.813 15.816 -22.078 1.00 12.66 C ATOM 94 CG1 VAL A 28 -21.567 15.492 -20.796 1.00 13.63 C ATOM 95 CG2 VAL A 28 -20.343 14.518 -22.736 1.00 14.31 C ATOM 96 H VAL A 28 -22.900 15.042 -24.012 1.00 0.00 H ATOM 97 N ARG A 29 -20.057 17.935 -24.188 1.00 14.99 N ATOM 98 CA ARG A 29 -19.202 18.315 -25.303 1.00 16.57 C ATOM 99 C ARG A 29 -17.768 18.300 -24.801 1.00 16.44 C ATOM 100 O ARG A 29 -17.414 19.037 -23.872 1.00 17.18 O ATOM 101 CB ARG A 29 -19.567 19.705 -25.833 1.00 19.30 C ATOM 102 CG ARG A 29 -20.995 19.793 -26.336 1.00 23.28 C ATOM 103 CD ARG A 29 -21.176 20.854 -27.420 1.00 26.67 C ATOM 104 NE ARG A 29 -22.565 20.948 -27.867 1.00 28.89 N ATOM 105 CZ ARG A 29 -23.370 21.962 -27.575 1.00 30.60 C ATOM 106 NH1 ARG A 29 -22.921 22.971 -26.839 1.00 31.22 N ATOM 107 NH2 ARG A 29 -24.621 21.974 -28.014 1.00 32.13 N ATOM 108 HE ARG A 29 -22.945 20.174 -28.449 1.00 0.00 H ATOM 109 HH12 ARG A 29 -23.550 23.767 -26.609 1.00 0.00 H ATOM 110 HH11 ARG A 29 -21.940 22.966 -26.493 1.00 0.00 H ATOM 111 HH22 ARG A 29 -25.246 22.772 -27.781 1.00 0.00 H ATOM 112 HH21 ARG A 29 -24.977 21.186 -28.591 1.00 0.00 H ATOM 113 H ARG A 29 -19.980 18.448 -23.287 1.00 0.00 H ATOM 114 N PRO A 30 -16.931 17.422 -25.380 1.00 16.69 N ATOM 115 CA PRO A 30 -15.538 17.333 -24.965 1.00 16.10 C ATOM 116 C PRO A 30 -14.747 18.536 -25.383 1.00 15.97 C ATOM 117 O PRO A 30 -14.991 19.145 -26.430 1.00 16.97 O ATOM 118 CB PRO A 30 -15.039 16.072 -25.655 1.00 15.10 C ATOM 119 CG PRO A 30 -16.266 15.253 -25.787 1.00 17.14 C ATOM 120 CD PRO A 30 -17.261 16.288 -26.258 1.00 17.21 C ATOM 121 N LYS A 31 -13.797 18.838 -24.525 1.00 15.30 N ATOM 122 CA LYS A 31 -12.914 19.944 -24.767 1.00 15.66 C ATOM 123 C LYS A 31 -11.923 19.485 -25.844 1.00 16.97 C ATOM 124 O LYS A 31 -11.843 18.270 -26.140 1.00 15.40 O ATOM 125 CB LYS A 31 -12.194 20.325 -23.433 1.00 16.17 C ATOM 126 CG LYS A 31 -13.133 21.261 -22.587 1.00 17.39 C ATOM 127 CD LYS A 31 -12.674 21.190 -21.083 1.00 18.62 C ATOM 128 CE LYS A 31 -13.598 22.104 -20.176 1.00 19.29 C ATOM 129 NZ LYS A 31 -12.986 22.380 -18.796 1.00 19.00 N ATOM 130 HZ1 LYS A 31 -12.839 21.480 -18.297 1.00 0.00 H ATOM 131 HZ2 LYS A 31 -12.074 22.865 -18.913 1.00 0.00 H ATOM 132 HZ3 LYS A 31 -13.632 22.982 -18.246 1.00 0.00 H ATOM 133 H LYS A 31 -13.684 18.269 -23.662 1.00 0.00 H ATOM 134 N PRO A 32 -11.156 20.396 -26.453 1.00 16.50 N ATOM 135 CA PRO A 32 -10.226 20.019 -27.524 1.00 16.67 C ATOM 136 C PRO A 32 -9.313 18.781 -27.285 1.00 16.94 C ATOM 137 O PRO A 32 -9.240 17.916 -28.152 1.00 16.45 O ATOM 138 CB PRO A 32 -9.394 21.280 -27.733 1.00 16.66 C ATOM 139 CG PRO A 32 -10.466 22.348 -27.541 1.00 17.30 C ATOM 140 CD PRO A 32 -11.141 21.881 -26.284 1.00 17.55 C ATOM 141 N LEU A 33 -8.630 18.694 -26.151 1.00 16.89 N ATOM 142 CA LEU A 33 -7.741 17.550 -25.924 1.00 17.57 C ATOM 143 C LEU A 33 -8.487 16.225 -25.836 1.00 16.27 C ATOM 144 O LEU A 33 -8.042 15.212 -26.392 1.00 14.54 O ATOM 145 CB LEU A 33 -6.909 17.742 -24.654 1.00 20.32 C ATOM 146 CG LEU A 33 -6.004 16.536 -24.409 1.00 21.80 C ATOM 147 CD1 LEU A 33 -5.131 16.367 -25.640 1.00 24.16 C ATOM 148 CD2 LEU A 33 -5.158 16.719 -23.159 1.00 23.91 C ATOM 149 H LEU A 33 -8.725 19.434 -25.426 1.00 0.00 H ATOM 150 N LEU A 34 -9.608 16.223 -25.123 1.00 15.43 N ATOM 151 CA LEU A 34 -10.383 15.000 -24.983 1.00 15.56 C ATOM 152 C LEU A 34 -10.933 14.612 -26.345 1.00 15.41 C ATOM 153 O LEU A 34 -10.928 13.441 -26.707 1.00 14.78 O ATOM 154 CB LEU A 34 -11.539 15.184 -24.000 1.00 15.50 C ATOM 155 CG LEU A 34 -12.459 13.961 -23.911 1.00 15.86 C ATOM 156 CD1 LEU A 34 -11.641 12.747 -23.511 1.00 17.27 C ATOM 157 CD2 LEU A 34 -13.585 14.212 -22.918 1.00 16.79 C ATOM 158 H LEU A 34 -9.932 17.098 -24.664 1.00 0.00 H ATOM 159 N LEU A 35 -11.394 15.606 -27.101 1.00 15.76 N ATOM 160 CA LEU A 35 -11.948 15.355 -28.425 1.00 16.43 C ATOM 161 C LEU A 35 -10.898 14.712 -29.334 1.00 16.52 C ATOM 162 O LEU A 35 -11.224 13.882 -30.172 1.00 16.13 O ATOM 163 CB LEU A 35 -12.441 16.659 -29.054 1.00 17.94 C ATOM 164 CG LEU A 35 -13.087 16.505 -30.432 1.00 20.32 C ATOM 165 CD1 LEU A 35 -14.437 15.815 -30.271 1.00 20.94 C ATOM 166 CD2 LEU A 35 -13.269 17.875 -31.083 1.00 21.95 C ATOM 167 H LEU A 35 -11.358 16.581 -26.740 1.00 0.00 H ATOM 168 N LYS A 36 -9.639 15.098 -29.157 1.00 16.91 N ATOM 169 CA LYS A 36 -8.544 14.544 -29.955 1.00 17.98 C ATOM 170 C LYS A 36 -8.386 13.051 -29.655 1.00 18.03 C ATOM 171 O LYS A 36 -8.165 12.245 -30.551 1.00 18.15 O ATOM 172 CB LYS A 36 -7.247 15.294 -29.628 1.00 19.33 C ATOM 173 CG LYS A 36 -6.017 14.838 -30.391 1.00 21.56 C ATOM 174 CD LYS A 36 -4.808 15.690 -30.001 1.00 22.12 C ATOM 175 CE LYS A 36 -3.505 15.089 -30.512 1.00 24.58 C ATOM 176 NZ LYS A 36 -2.918 15.919 -31.598 1.00 25.92 N ATOM 177 HZ1 LYS A 36 -3.590 15.977 -32.390 1.00 0.00 H ATOM 178 HZ2 LYS A 36 -2.723 16.874 -31.236 1.00 0.00 H ATOM 179 HZ3 LYS A 36 -2.032 15.484 -31.925 1.00 0.00 H ATOM 180 H LYS A 36 -9.426 15.813 -28.432 1.00 0.00 H ATOM 181 N LEU A 37 -8.512 12.693 -28.385 1.00 17.05 N ATOM 182 CA LEU A 37 -8.389 11.304 -27.964 1.00 17.31 C ATOM 183 C LEU A 37 -9.569 10.490 -28.493 1.00 17.38 C ATOM 184 O LEU A 37 -9.392 9.402 -29.050 1.00 16.61 O ATOM 185 CB LEU A 37 -8.333 11.233 -26.429 1.00 17.85 C ATOM 186 CG LEU A 37 -8.391 9.865 -25.742 1.00 19.69 C ATOM 187 CD1 LEU A 37 -7.938 10.005 -24.301 1.00 20.62 C ATOM 188 CD2 LEU A 37 -9.805 9.291 -25.800 1.00 20.31 C ATOM 189 H LEU A 37 -8.704 13.423 -27.670 1.00 0.00 H ATOM 190 N LEU A 38 -10.771 11.032 -28.321 1.00 15.48 N ATOM 191 CA LEU A 38 -11.984 10.348 -28.764 1.00 15.71 C ATOM 192 C LEU A 38 -12.008 10.088 -30.266 1.00 15.64 C ATOM 193 O LEU A 38 -12.513 9.063 -30.718 1.00 16.19 O ATOM 194 CB LEU A 38 -13.221 11.169 -28.392 1.00 15.57 C ATOM 195 CG LEU A 38 -13.556 11.413 -26.921 1.00 15.15 C ATOM 196 CD1 LEU A 38 -14.791 12.303 -26.833 1.00 14.24 C ATOM 197 CD2 LEU A 38 -13.795 10.097 -26.222 1.00 16.57 C ATOM 198 H LEU A 38 -10.849 11.962 -27.862 1.00 0.00 H ATOM 199 N LYS A 39 -11.472 11.019 -31.041 1.00 15.93 N ATOM 200 CA LYS A 39 -11.470 10.862 -32.490 1.00 16.52 C ATOM 201 C LYS A 39 -10.571 9.751 -33.023 1.00 16.60 C ATOM 202 O LYS A 39 -10.662 9.385 -34.196 1.00 17.39 O ATOM 203 CB LYS A 39 -11.121 12.189 -33.159 1.00 17.21 C ATOM 204 CG LYS A 39 -12.179 13.263 -32.915 1.00 19.93 C ATOM 205 CD LYS A 39 -12.245 14.267 -34.057 1.00 23.94 C ATOM 206 CE LYS A 39 -10.885 14.842 -34.386 1.00 25.49 C ATOM 207 NZ LYS A 39 -10.912 15.735 -35.579 1.00 28.39 N ATOM 208 HZ1 LYS A 39 -11.240 15.197 -36.406 1.00 0.00 H ATOM 209 HZ2 LYS A 39 -11.560 16.529 -35.402 1.00 0.00 H ATOM 210 HZ3 LYS A 39 -9.955 16.100 -35.759 1.00 0.00 H ATOM 211 H LYS A 39 -11.050 11.868 -30.613 1.00 0.00 H ATOM 212 N SER A 40 -9.697 9.222 -32.174 1.00 16.59 N ATOM 213 CA SER A 40 -8.831 8.139 -32.604 1.00 16.96 C ATOM 214 C SER A 40 -9.574 6.813 -32.510 1.00 16.53 C ATOM 215 O SER A 40 -9.080 5.780 -32.962 1.00 16.46 O ATOM 216 CB SER A 40 -7.570 8.068 -31.740 1.00 18.04 C ATOM 217 OG SER A 40 -7.893 7.736 -30.398 1.00 19.42 O ATOM 218 HG SER A 40 -8.497 8.426 -30.025 1.00 0.00 H ATOM 219 H SER A 40 -9.633 9.584 -31.201 1.00 0.00 H ATOM 220 N VAL A 41 -10.765 6.842 -31.923 1.00 16.51 N ATOM 221 CA VAL A 41 -11.540 5.622 -31.765 1.00 16.45 C ATOM 222 C VAL A 41 -12.972 5.718 -32.267 1.00 16.64 C ATOM 223 O VAL A 41 -13.580 4.705 -32.596 1.00 17.47 O ATOM 224 CB VAL A 41 -11.543 5.168 -30.288 1.00 17.47 C ATOM 225 CG1 VAL A 41 -10.216 4.510 -29.958 1.00 16.78 C ATOM 226 CG2 VAL A 41 -11.763 6.358 -29.367 1.00 18.90 C ATOM 227 H VAL A 41 -11.146 7.744 -31.574 1.00 0.00 H ATOM 228 N GLY A 42 -13.510 6.930 -32.325 1.00 16.50 N ATOM 229 CA GLY A 42 -14.874 7.088 -32.799 1.00 16.63 C ATOM 230 C GLY A 42 -15.046 8.300 -33.696 1.00 16.43 C ATOM 231 O GLY A 42 -14.168 9.153 -33.770 1.00 17.13 O ATOM 232 H GLY A 42 -12.958 7.762 -32.033 1.00 0.00 H ATOM 233 N ALA A 43 -16.181 8.384 -34.381 1.00 17.06 N ATOM 234 CA ALA A 43 -16.433 9.521 -35.260 1.00 17.93 C ATOM 235 C ALA A 43 -16.591 10.808 -34.441 1.00 17.79 C ATOM 236 O ALA A 43 -17.095 10.778 -33.318 1.00 17.42 O ATOM 237 CB ALA A 43 -17.690 9.262 -36.091 1.00 18.58 C ATOM 238 H ALA A 43 -16.895 7.634 -34.290 1.00 0.00 H ATOM 239 N GLN A 44 -16.145 11.935 -34.993 1.00 18.37 N ATOM 240 CA GLN A 44 -16.269 13.218 -34.310 1.00 18.40 C ATOM 241 C GLN A 44 -17.733 13.666 -34.276 1.00 18.15 C ATOM 242 O GLN A 44 -18.423 13.633 -35.285 1.00 18.37 O ATOM 243 CB GLN A 44 -15.427 14.299 -35.017 1.00 20.41 C ATOM 244 CG GLN A 44 -15.493 15.679 -34.339 1.00 22.17 C ATOM 245 CD GLN A 44 -14.672 16.745 -35.032 1.00 24.05 C ATOM 246 OE1 GLN A 44 -13.800 16.441 -35.840 1.00 25.66 O ATOM 247 NE2 GLN A 44 -14.942 18.007 -34.706 1.00 25.20 N ATOM 248 HE22 GLN A 44 -15.691 18.217 -34.015 1.00 0.00 H ATOM 249 HE21 GLN A 44 -14.404 18.783 -35.142 1.00 0.00 H ATOM 250 H GLN A 44 -15.699 11.900 -35.932 1.00 0.00 H ATOM 251 N LYS A 45 -18.194 14.091 -33.108 1.00 17.77 N ATOM 252 CA LYS A 45 -19.568 14.576 -32.935 1.00 18.32 C ATOM 253 C LYS A 45 -19.546 15.877 -32.141 1.00 18.54 C ATOM 254 O LYS A 45 -18.619 16.117 -31.371 1.00 19.21 O ATOM 255 CB LYS A 45 -20.410 13.587 -32.139 1.00 19.32 C ATOM 256 CG LYS A 45 -20.882 12.348 -32.865 1.00 19.71 C ATOM 257 CD LYS A 45 -21.981 11.690 -32.035 1.00 20.12 C ATOM 258 CE LYS A 45 -22.622 10.526 -32.764 1.00 22.36 C ATOM 259 NZ LYS A 45 -23.891 10.109 -32.088 1.00 21.87 N ATOM 260 HZ1 LYS A 45 -23.683 9.820 -31.111 1.00 0.00 H ATOM 261 HZ2 LYS A 45 -24.557 10.908 -32.080 1.00 0.00 H ATOM 262 HZ3 LYS A 45 -24.312 9.311 -32.605 1.00 0.00 H ATOM 263 H LYS A 45 -17.559 14.080 -32.285 1.00 0.00 H ATOM 264 N ASP A 46 -20.565 16.713 -32.321 1.00 18.61 N ATOM 265 CA ASP A 46 -20.637 17.960 -31.578 1.00 19.48 C ATOM 266 C ASP A 46 -21.098 17.724 -30.149 1.00 18.43 C ATOM 267 O ASP A 46 -20.662 18.409 -29.229 1.00 19.65 O ATOM 268 CB ASP A 46 -21.597 18.940 -32.240 1.00 22.09 C ATOM 269 CG ASP A 46 -20.990 19.632 -33.417 1.00 25.00 C ATOM 270 OD1 ASP A 46 -19.825 20.051 -33.313 1.00 27.55 O ATOM 271 OD2 ASP A 46 -21.684 19.780 -34.436 1.00 28.33 O ATOM 272 H ASP A 46 -21.316 16.472 -32.999 1.00 0.00 H ATOM 273 N THR A 47 -21.989 16.755 -29.972 1.00 16.52 N ATOM 274 CA THR A 47 -22.511 16.431 -28.654 1.00 15.99 C ATOM 275 C THR A 47 -22.521 14.927 -28.462 1.00 15.09 C ATOM 276 O THR A 47 -23.034 14.184 -29.311 1.00 15.15 O ATOM 277 CB THR A 47 -23.947 16.947 -28.484 1.00 14.80 C ATOM 278 OG1 THR A 47 -23.954 18.368 -28.621 1.00 17.81 O ATOM 279 CG2 THR A 47 -24.496 16.576 -27.113 1.00 17.50 C ATOM 280 HG1 THR A 47 -24.879 18.704 -28.512 1.00 0.00 H ATOM 281 H THR A 47 -22.321 16.215 -30.796 1.00 0.00 H ATOM 282 N TYR A 48 -21.960 14.481 -27.341 1.00 14.75 N ATOM 283 CA TYR A 48 -21.899 13.061 -27.036 1.00 13.74 C ATOM 284 C TYR A 48 -22.733 12.741 -25.812 1.00 12.99 C ATOM 285 O TYR A 48 -23.042 13.623 -25.021 1.00 13.76 O ATOM 286 CB TYR A 48 -20.470 12.631 -26.715 1.00 13.82 C ATOM 287 CG TYR A 48 -19.489 12.710 -27.850 1.00 14.30 C ATOM 288 CD1 TYR A 48 -18.774 13.878 -28.101 1.00 14.16 C ATOM 289 CD2 TYR A 48 -19.233 11.598 -28.641 1.00 16.17 C ATOM 290 CE1 TYR A 48 -17.816 13.933 -29.117 1.00 14.75 C ATOM 291 CE2 TYR A 48 -18.283 11.639 -29.657 1.00 15.67 C ATOM 292 CZ TYR A 48 -17.575 12.807 -29.885 1.00 15.74 C ATOM 293 OH TYR A 48 -16.614 12.837 -30.869 1.00 17.31 O ATOM 294 HH TYR A 48 -17.031 12.630 -31.743 1.00 0.00 H ATOM 295 H TYR A 48 -21.556 15.163 -26.668 1.00 0.00 H ATOM 296 N THR A 49 -23.116 11.478 -25.677 1.00 12.98 N ATOM 297 CA THR A 49 -23.817 11.056 -24.479 1.00 12.09 C ATOM 298 C THR A 49 -22.645 10.524 -23.663 1.00 13.35 C ATOM 299 O THR A 49 -21.613 10.163 -24.238 1.00 14.00 O ATOM 300 CB THR A 49 -24.815 9.903 -24.742 1.00 12.98 C ATOM 301 OG1 THR A 49 -24.119 8.768 -25.278 1.00 13.32 O ATOM 302 CG2 THR A 49 -25.891 10.347 -25.719 1.00 14.70 C ATOM 303 HG1 THR A 49 -24.764 8.035 -25.444 1.00 0.00 H ATOM 304 H THR A 49 -22.914 10.790 -26.430 1.00 0.00 H ATOM 305 N MET A 50 -22.779 10.485 -22.342 1.00 12.86 N ATOM 306 CA MET A 50 -21.693 9.974 -21.522 1.00 13.28 C ATOM 307 C MET A 50 -21.424 8.513 -21.847 1.00 12.97 C ATOM 308 O MET A 50 -20.293 8.055 -21.741 1.00 13.47 O ATOM 309 CB MET A 50 -22.002 10.135 -20.036 1.00 14.80 C ATOM 310 CG MET A 50 -21.657 11.495 -19.477 1.00 16.02 C ATOM 311 SD MET A 50 -19.924 11.975 -19.754 1.00 17.11 S ATOM 312 CE MET A 50 -19.061 10.869 -18.663 1.00 18.40 C ATOM 313 H MET A 50 -23.657 10.819 -21.896 1.00 0.00 H ATOM 314 N LYS A 51 -22.458 7.778 -22.255 1.00 13.07 N ATOM 315 CA LYS A 51 -22.256 6.383 -22.616 1.00 13.89 C ATOM 316 C LYS A 51 -21.238 6.321 -23.747 1.00 13.69 C ATOM 317 O LYS A 51 -20.378 5.439 -23.766 1.00 12.17 O ATOM 318 CB LYS A 51 -23.559 5.714 -23.076 1.00 14.63 C ATOM 319 CG LYS A 51 -23.350 4.266 -23.516 1.00 16.43 C ATOM 320 CD LYS A 51 -24.663 3.592 -23.931 1.00 17.76 C ATOM 321 CE LYS A 51 -24.448 2.149 -24.346 1.00 18.60 C ATOM 322 NZ LYS A 51 -25.720 1.475 -24.776 1.00 20.33 N ATOM 323 HZ1 LYS A 51 -26.399 1.483 -23.988 1.00 0.00 H ATOM 324 HZ2 LYS A 51 -26.123 1.984 -25.588 1.00 0.00 H ATOM 325 HZ3 LYS A 51 -25.515 0.492 -25.049 1.00 0.00 H ATOM 326 H LYS A 51 -23.407 8.200 -22.315 1.00 0.00 H ATOM 327 N GLU A 52 -21.341 7.261 -24.688 1.00 12.57 N ATOM 328 CA GLU A 52 -20.413 7.306 -25.812 1.00 13.44 C ATOM 329 C GLU A 52 -19.015 7.680 -25.324 1.00 13.94 C ATOM 330 O GLU A 52 -18.028 7.033 -25.675 1.00 13.56 O ATOM 331 CB GLU A 52 -20.889 8.316 -26.866 1.00 13.33 C ATOM 332 CG GLU A 52 -22.128 7.858 -27.641 1.00 14.97 C ATOM 333 CD GLU A 52 -22.632 8.907 -28.618 1.00 17.05 C ATOM 334 OE1 GLU A 52 -22.776 10.077 -28.220 1.00 16.20 O ATOM 335 OE2 GLU A 52 -22.898 8.563 -29.786 1.00 19.00 O ATOM 336 H GLU A 52 -22.096 7.973 -24.619 1.00 0.00 H ATOM 337 N VAL A 53 -18.931 8.717 -24.501 1.00 13.78 N ATOM 338 CA VAL A 53 -17.633 9.143 -23.982 1.00 13.30 C ATOM 339 C VAL A 53 -16.939 8.027 -23.211 1.00 13.92 C ATOM 340 O VAL A 53 -15.738 7.807 -23.370 1.00 13.90 O ATOM 341 CB VAL A 53 -17.763 10.367 -23.058 1.00 14.05 C ATOM 342 CG1 VAL A 53 -16.390 10.732 -22.485 1.00 14.05 C ATOM 343 CG2 VAL A 53 -18.351 11.529 -23.832 1.00 14.57 C ATOM 344 H VAL A 53 -19.793 9.229 -24.224 1.00 0.00 H ATOM 345 N LEU A 54 -17.692 7.313 -22.383 1.00 13.34 N ATOM 346 CA LEU A 54 -17.104 6.234 -21.599 1.00 14.47 C ATOM 347 C LEU A 54 -16.627 5.090 -22.478 1.00 13.52 C ATOM 348 O LEU A 54 -15.573 4.507 -22.230 1.00 14.44 O ATOM 349 CB LEU A 54 -18.112 5.718 -20.572 1.00 15.17 C ATOM 350 CG LEU A 54 -18.373 6.692 -19.423 1.00 17.65 C ATOM 351 CD1 LEU A 54 -19.673 6.319 -18.704 1.00 18.33 C ATOM 352 CD2 LEU A 54 -17.173 6.685 -18.479 1.00 17.78 C ATOM 353 H LEU A 54 -18.706 7.525 -22.293 1.00 0.00 H ATOM 354 N PHE A 55 -17.398 4.761 -23.508 1.00 13.09 N ATOM 355 CA PHE A 55 -16.997 3.680 -24.386 1.00 14.03 C ATOM 356 C PHE A 55 -15.751 4.037 -25.186 1.00 13.86 C ATOM 357 O PHE A 55 -14.797 3.261 -25.259 1.00 13.67 O ATOM 358 CB PHE A 55 -18.099 3.318 -25.381 1.00 15.33 C ATOM 359 CG PHE A 55 -17.655 2.364 -26.460 1.00 14.90 C ATOM 360 CD1 PHE A 55 -17.395 1.032 -26.160 1.00 15.55 C ATOM 361 CD2 PHE A 55 -17.347 2.832 -27.735 1.00 16.22 C ATOM 362 CE1 PHE A 55 -16.918 0.159 -27.137 1.00 16.60 C ATOM 363 CE2 PHE A 55 -16.870 1.967 -28.718 1.00 16.10 C ATOM 364 CZ PHE A 55 -16.617 0.634 -28.402 1.00 16.22 C ATOM 365 H PHE A 55 -18.284 5.276 -23.684 1.00 0.00 H ATOM 366 N TYR A 56 -15.757 5.215 -25.794 1.00 14.80 N ATOM 367 CA TYR A 56 -14.611 5.612 -26.606 1.00 14.36 C ATOM 368 C TYR A 56 -13.344 5.723 -25.765 1.00 14.85 C ATOM 369 O TYR A 56 -12.267 5.321 -26.204 1.00 14.98 O ATOM 370 CB TYR A 56 -14.917 6.917 -27.345 1.00 15.61 C ATOM 371 CG TYR A 56 -15.988 6.755 -28.407 1.00 15.28 C ATOM 372 CD1 TYR A 56 -15.897 5.742 -29.358 1.00 17.52 C ATOM 373 CD2 TYR A 56 -17.088 7.614 -28.470 1.00 18.26 C ATOM 374 CE1 TYR A 56 -16.864 5.589 -30.348 1.00 18.72 C ATOM 375 CE2 TYR A 56 -18.066 7.465 -29.466 1.00 18.87 C ATOM 376 CZ TYR A 56 -17.945 6.452 -30.396 1.00 19.52 C ATOM 377 OH TYR A 56 -18.894 6.296 -31.385 1.00 23.12 O ATOM 378 HH TYR A 56 -18.934 7.118 -31.935 1.00 0.00 H ATOM 379 H TYR A 56 -16.573 5.852 -25.693 1.00 0.00 H ATOM 380 N LEU A 57 -13.475 6.252 -24.554 1.00 13.78 N ATOM 381 CA LEU A 57 -12.332 6.375 -23.657 1.00 15.42 C ATOM 382 C LEU A 57 -11.874 4.974 -23.284 1.00 14.42 C ATOM 383 O LEU A 57 -10.679 4.680 -23.250 1.00 14.60 O ATOM 384 CB LEU A 57 -12.725 7.132 -22.383 1.00 17.07 C ATOM 385 CG LEU A 57 -12.248 8.573 -22.210 1.00 19.22 C ATOM 386 CD1 LEU A 57 -12.879 9.198 -20.970 1.00 19.45 C ATOM 387 CD2 LEU A 57 -10.734 8.563 -22.091 1.00 21.85 C ATOM 388 H LEU A 57 -14.409 6.584 -24.240 1.00 0.00 H ATOM 389 N GLY A 58 -12.839 4.107 -22.997 1.00 13.22 N ATOM 390 CA GLY A 58 -12.504 2.745 -22.627 1.00 13.48 C ATOM 391 C GLY A 58 -11.864 1.991 -23.776 1.00 14.13 C ATOM 392 O GLY A 58 -10.930 1.210 -23.582 1.00 14.53 O ATOM 393 H GLY A 58 -13.835 4.405 -23.038 1.00 0.00 H ATOM 394 N GLN A 59 -12.358 2.235 -24.983 1.00 14.19 N ATOM 395 CA GLN A 59 -11.832 1.557 -26.160 1.00 15.64 C ATOM 396 C GLN A 59 -10.435 2.057 -26.490 1.00 14.68 C ATOM 397 O GLN A 59 -9.594 1.298 -26.981 1.00 15.98 O ATOM 398 CB GLN A 59 -12.757 1.777 -27.350 1.00 16.35 C ATOM 399 CG GLN A 59 -12.373 0.982 -28.592 1.00 17.62 C ATOM 400 CD GLN A 59 -12.333 -0.510 -28.337 1.00 18.51 C ATOM 401 OE1 GLN A 59 -11.259 -1.112 -28.218 1.00 19.64 O ATOM 402 NE2 GLN A 59 -13.509 -1.119 -28.234 1.00 19.06 N ATOM 403 HE22 GLN A 59 -14.388 -0.574 -28.341 1.00 0.00 H ATOM 404 HE21 GLN A 59 -13.551 -2.141 -28.046 1.00 0.00 H ATOM 405 H GLN A 59 -13.133 2.921 -25.090 1.00 0.00 H ATOM 406 N TYR A 60 -10.191 3.335 -26.227 1.00 13.47 N ATOM 407 CA TYR A 60 -8.877 3.922 -26.483 1.00 13.52 C ATOM 408 C TYR A 60 -7.871 3.231 -25.559 1.00 13.45 C ATOM 409 O TYR A 60 -6.767 2.866 -25.973 1.00 15.06 O ATOM 410 CB TYR A 60 -8.919 5.429 -26.193 1.00 13.31 C ATOM 411 CG TYR A 60 -7.572 6.131 -26.240 1.00 12.33 C ATOM 412 CD1 TYR A 60 -7.059 6.635 -27.435 1.00 14.61 C ATOM 413 CD2 TYR A 60 -6.824 6.315 -25.073 1.00 14.85 C ATOM 414 CE1 TYR A 60 -5.825 7.316 -27.463 1.00 15.05 C ATOM 415 CE2 TYR A 60 -5.598 6.986 -25.092 1.00 13.88 C ATOM 416 CZ TYR A 60 -5.109 7.481 -26.283 1.00 14.04 C ATOM 417 OH TYR A 60 -3.899 8.134 -26.295 1.00 15.71 O ATOM 418 HH TYR A 60 -3.191 7.521 -25.974 1.00 0.00 H ATOM 419 H TYR A 60 -10.948 3.929 -25.832 1.00 0.00 H ATOM 420 N ILE A 61 -8.267 3.047 -24.305 1.00 13.05 N ATOM 421 CA ILE A 61 -7.405 2.401 -23.312 1.00 14.27 C ATOM 422 C ILE A 61 -7.097 0.942 -23.648 1.00 15.47 C ATOM 423 O ILE A 61 -6.000 0.453 -23.363 1.00 16.85 O ATOM 424 CB ILE A 61 -8.050 2.449 -21.906 1.00 14.27 C ATOM 425 CG1 ILE A 61 -8.133 3.897 -21.430 1.00 14.15 C ATOM 426 CG2 ILE A 61 -7.247 1.591 -20.922 1.00 14.78 C ATOM 427 CD1 ILE A 61 -8.888 4.081 -20.136 1.00 14.68 C ATOM 428 H ILE A 61 -9.214 3.370 -24.020 1.00 0.00 H ATOM 429 N MET A 62 -8.063 0.237 -24.233 1.00 14.61 N ATOM 430 CA MET A 62 -7.843 -1.168 -24.574 1.00 16.02 C ATOM 431 C MET A 62 -7.019 -1.371 -25.835 1.00 16.75 C ATOM 432 O MET A 62 -6.137 -2.230 -25.868 1.00 17.32 O ATOM 433 CB MET A 62 -9.170 -1.910 -24.735 1.00 16.29 C ATOM 434 CG MET A 62 -10.043 -1.950 -23.486 1.00 18.44 C ATOM 435 SD MET A 62 -9.227 -2.522 -21.965 1.00 22.14 S ATOM 436 CE MET A 62 -8.548 -4.094 -22.549 1.00 22.29 C ATOM 437 H MET A 62 -8.976 0.686 -24.448 1.00 0.00 H ATOM 438 N THR A 63 -7.304 -0.600 -26.878 1.00 16.91 N ATOM 439 CA THR A 63 -6.559 -0.752 -28.121 1.00 18.58 C ATOM 440 C THR A 63 -5.106 -0.333 -27.949 1.00 18.56 C ATOM 441 O THR A 63 -4.224 -0.871 -28.620 1.00 19.21 O ATOM 442 CB THR A 63 -7.171 0.074 -29.278 1.00 19.46 C ATOM 443 OG1 THR A 63 -6.970 1.470 -29.040 1.00 23.35 O ATOM 444 CG2 THR A 63 -8.650 -0.210 -29.410 1.00 16.52 C ATOM 445 HG1 THR A 63 -7.408 1.725 -28.189 1.00 0.00 H ATOM 446 H THR A 63 -8.059 0.112 -26.808 1.00 0.00 H ATOM 447 N LYS A 64 -4.859 0.629 -27.063 1.00 18.00 N ATOM 448 CA LYS A 64 -3.490 1.101 -26.809 1.00 19.25 C ATOM 449 C LYS A 64 -2.837 0.306 -25.683 1.00 19.21 C ATOM 450 O LYS A 64 -1.681 0.550 -25.298 1.00 19.40 O ATOM 451 CB LYS A 64 -3.489 2.591 -26.469 1.00 18.86 C ATOM 452 CG LYS A 64 -3.905 3.490 -27.620 1.00 18.93 C ATOM 453 CD LYS A 64 -3.447 4.929 -27.413 1.00 17.83 C ATOM 454 CE LYS A 64 -1.966 5.118 -27.755 1.00 18.35 C ATOM 455 NZ LYS A 64 -1.634 6.564 -27.798 1.00 16.43 N ATOM 456 HZ1 LYS A 64 -2.215 7.030 -28.524 1.00 0.00 H ATOM 457 HZ2 LYS A 64 -1.828 6.991 -26.870 1.00 0.00 H ATOM 458 HZ3 LYS A 64 -0.627 6.680 -28.031 1.00 0.00 H ATOM 459 H LYS A 64 -5.650 1.055 -26.540 1.00 0.00 H ATOM 460 N ARG A 65 -3.598 -0.651 -25.162 1.00 19.84 N ATOM 461 CA ARG A 65 -3.136 -1.527 -24.078 1.00 20.70 C ATOM 462 C ARG A 65 -2.547 -0.765 -22.866 1.00 20.30 C ATOM 463 O ARG A 65 -1.528 -1.165 -22.276 1.00 20.09 O ATOM 464 CB ARG A 65 -2.147 -2.573 -24.619 1.00 23.30 C ATOM 465 CG ARG A 65 -2.904 -3.662 -25.418 1.00 26.16 C ATOM 466 CD ARG A 65 -2.513 -5.125 -25.220 1.00 29.75 C ATOM 467 NE ARG A 65 -2.054 -5.378 -23.841 1.00 33.06 N ATOM 468 CZ ARG A 65 -1.312 -6.419 -23.547 1.00 34.55 C ATOM 469 NH1 ARG A 65 -1.097 -7.298 -24.464 1.00 35.58 N ATOM 470 NH2 ARG A 65 -0.548 -6.563 -22.450 1.00 36.13 N ATOM 471 HE ARG A 65 -2.325 -4.717 -23.085 1.00 0.00 H ATOM 472 HH12 ARG A 65 -0.512 -8.133 -24.257 1.00 0.00 H ATOM 473 HH11 ARG A 65 -1.508 -7.173 -25.411 1.00 0.00 H ATOM 474 HH22 ARG A 65 0.005 -7.433 -22.312 1.00 0.00 H ATOM 475 HH21 ARG A 65 -0.510 -5.804 -21.740 1.00 0.00 H ATOM 476 H ARG A 65 -4.559 -0.785 -25.537 1.00 0.00 H ATOM 477 N LEU A 66 -3.190 0.341 -22.501 1.00 19.89 N ATOM 478 CA LEU A 66 -2.772 1.133 -21.344 1.00 19.46 C ATOM 479 C LEU A 66 -3.329 0.380 -20.142 1.00 19.39 C ATOM 480 O LEU A 66 -3.000 0.673 -18.998 1.00 19.04 O ATOM 481 CB LEU A 66 -3.369 2.548 -21.403 1.00 19.39 C ATOM 482 CG LEU A 66 -2.897 3.381 -22.600 1.00 18.50 C ATOM 483 CD1 LEU A 66 -3.553 4.746 -22.568 1.00 18.80 C ATOM 484 CD2 LEU A 66 -1.377 3.530 -22.558 1.00 19.62 C ATOM 485 H LEU A 66 -4.014 0.652 -23.054 1.00 0.00 H ATOM 486 N TYR A 67 -4.186 -0.597 -20.424 1.00 19.62 N ATOM 487 CA TYR A 67 -4.781 -1.427 -19.394 1.00 21.76 C ATOM 488 C TYR A 67 -4.562 -2.886 -19.746 1.00 23.29 C ATOM 489 O TYR A 67 -5.141 -3.385 -20.713 1.00 23.50 O ATOM 490 CB TYR A 67 -6.290 -1.195 -19.273 1.00 21.57 C ATOM 491 CG TYR A 67 -6.940 -2.107 -18.259 1.00 22.24 C ATOM 492 CD1 TYR A 67 -8.153 -2.746 -18.535 1.00 23.27 C ATOM 493 CD2 TYR A 67 -6.355 -2.318 -17.015 1.00 23.57 C ATOM 494 CE1 TYR A 67 -8.766 -3.573 -17.593 1.00 24.23 C ATOM 495 CE2 TYR A 67 -6.960 -3.144 -16.060 1.00 24.67 C ATOM 496 CZ TYR A 67 -8.164 -3.765 -16.359 1.00 25.21 C ATOM 497 OH TYR A 67 -8.762 -4.557 -15.405 1.00 26.11 O ATOM 498 HH TYR A 67 -8.152 -5.299 -15.164 1.00 0.00 H ATOM 499 H TYR A 67 -4.438 -0.772 -21.418 1.00 0.00 H ATOM 500 N ASP A 68 -3.721 -3.553 -18.964 1.00 24.92 N ATOM 501 CA ASP A 68 -3.446 -4.958 -19.160 1.00 26.89 C ATOM 502 C ASP A 68 -4.217 -5.656 -18.050 1.00 27.70 C ATOM 503 O ASP A 68 -3.951 -5.498 -16.851 1.00 27.27 O ATOM 504 CB ASP A 68 -1.935 -5.244 -19.057 1.00 28.07 C ATOM 505 CG ASP A 68 -1.576 -6.636 -19.524 1.00 29.33 C ATOM 506 OD1 ASP A 68 -2.394 -7.559 -19.314 1.00 29.84 O ATOM 507 OD2 ASP A 68 -0.469 -6.816 -20.081 1.00 31.35 O ATOM 508 H ASP A 68 -3.246 -3.049 -18.188 1.00 0.00 H ATOM 509 N GLU A 69 -5.196 -6.463 -18.483 1.00 28.74 N ATOM 510 CA GLU A 69 -6.034 -7.220 -17.573 1.00 30.10 C ATOM 511 C GLU A 69 -5.116 -7.978 -16.550 1.00 31.07 C ATOM 512 O GLU A 69 -5.597 -8.329 -15.480 1.00 31.87 O ATOM 513 CB GLU A 69 -6.924 -8.186 -18.376 1.00 29.73 C ATOM 514 H GLU A 69 -5.360 -6.549 -19.506 1.00 0.00 H ATOM 515 N LYS A 70 -3.813 -8.175 -16.878 1.00 31.49 N ATOM 516 CA LYS A 70 -2.813 -8.879 -16.070 1.00 32.00 C ATOM 517 C LYS A 70 -2.303 -8.067 -14.874 1.00 32.30 C ATOM 518 O LYS A 70 -1.764 -8.613 -13.908 1.00 32.53 O ATOM 519 CB LYS A 70 -1.599 -9.148 -16.978 1.00 32.42 C ATOM 520 H LYS A 70 -3.494 -7.789 -17.790 1.00 0.00 H ATOM 521 N GLN A 71 -2.519 -6.751 -14.959 1.00 31.76 N ATOM 522 CA GLN A 71 -1.990 -5.844 -13.960 1.00 31.20 C ATOM 523 C GLN A 71 -2.943 -5.242 -12.944 1.00 30.72 C ATOM 524 O GLN A 71 -2.936 -4.031 -12.688 1.00 31.54 O ATOM 525 CB GLN A 71 -1.208 -4.787 -14.739 1.00 30.80 C ATOM 526 CG GLN A 71 -0.242 -5.444 -15.735 1.00 30.49 C ATOM 527 CD GLN A 71 0.715 -4.455 -16.353 1.00 30.27 C ATOM 528 OE1 GLN A 71 0.338 -3.323 -16.620 1.00 29.65 O ATOM 529 NE2 GLN A 71 1.957 -4.873 -16.589 1.00 30.48 N ATOM 530 HE22 GLN A 71 2.234 -5.845 -16.345 1.00 0.00 H ATOM 531 HE21 GLN A 71 2.651 -4.227 -17.017 1.00 0.00 H ATOM 532 H GLN A 71 -3.074 -6.373 -15.753 1.00 0.00 H ATOM 533 N GLN A 72 -3.742 -6.108 -12.331 1.00 30.10 N ATOM 534 CA GLN A 72 -4.707 -5.741 -11.294 1.00 28.97 C ATOM 535 C GLN A 72 -5.458 -4.418 -11.372 1.00 27.09 C ATOM 536 O GLN A 72 -5.246 -3.521 -10.568 1.00 26.77 O ATOM 537 CB GLN A 72 -4.049 -5.870 -9.909 1.00 31.32 C ATOM 538 CG GLN A 72 -4.959 -5.512 -8.754 1.00 34.16 C ATOM 539 CD GLN A 72 -6.349 -6.085 -8.887 1.00 35.92 C ATOM 540 OE1 GLN A 72 -6.526 -7.173 -9.405 1.00 38.21 O ATOM 541 NE2 GLN A 72 -7.349 -5.356 -8.375 1.00 37.49 N ATOM 542 HE22 GLN A 72 -7.150 -4.432 -7.942 1.00 0.00 H ATOM 543 HE21 GLN A 72 -8.325 -5.714 -8.410 1.00 0.00 H ATOM 544 H GLN A 72 -3.678 -7.109 -12.605 1.00 0.00 H ATOM 545 N HIS A 73 -6.322 -4.336 -12.373 1.00 25.77 N ATOM 546 CA HIS A 73 -7.197 -3.192 -12.609 1.00 24.18 C ATOM 547 C HIS A 73 -6.617 -1.802 -12.769 1.00 22.90 C ATOM 548 O HIS A 73 -7.369 -0.840 -12.847 1.00 21.96 O ATOM 549 CB HIS A 73 -8.250 -3.141 -11.513 1.00 25.86 C ATOM 550 CG HIS A 73 -9.062 -4.363 -11.403 1.00 28.03 C ATOM 551 ND1 HIS A 73 -9.367 -4.972 -10.196 1.00 28.36 N ATOM 552 CD2 HIS A 73 -9.712 -5.139 -12.339 1.00 29.06 C ATOM 553 CE1 HIS A 73 -10.135 -6.011 -10.374 1.00 30.02 C ATOM 554 NE2 HIS A 73 -10.359 -6.128 -11.695 1.00 30.05 N ATOM 555 H HIS A 73 -6.380 -5.138 -13.033 1.00 0.00 H ATOM 556 N ILE A 74 -5.306 -1.663 -12.838 1.00 21.30 N ATOM 557 CA ILE A 74 -4.789 -0.314 -12.972 1.00 20.46 C ATOM 558 C ILE A 74 -4.383 0.040 -14.396 1.00 19.31 C ATOM 559 O ILE A 74 -3.774 -0.761 -15.103 1.00 19.29 O ATOM 560 CB ILE A 74 -3.619 -0.073 -11.989 1.00 22.57 C ATOM 561 CG1 ILE A 74 -4.172 -0.064 -10.558 1.00 23.87 C ATOM 562 CG2 ILE A 74 -2.958 1.259 -12.285 1.00 21.48 C ATOM 563 CD1 ILE A 74 -3.230 -0.646 -9.568 1.00 27.14 C ATOM 564 H ILE A 74 -4.671 -2.486 -12.798 1.00 0.00 H ATOM 565 N VAL A 75 -4.761 1.248 -14.802 1.00 17.12 N ATOM 566 CA VAL A 75 -4.431 1.776 -16.122 1.00 16.22 C ATOM 567 C VAL A 75 -3.201 2.651 -15.930 1.00 15.73 C ATOM 568 O VAL A 75 -3.203 3.542 -15.086 1.00 15.01 O ATOM 569 CB VAL A 75 -5.584 2.663 -16.685 1.00 16.15 C ATOM 570 CG1 VAL A 75 -5.193 3.256 -18.033 1.00 16.22 C ATOM 571 CG2 VAL A 75 -6.855 1.827 -16.831 1.00 16.79 C ATOM 572 H VAL A 75 -5.315 1.842 -14.152 1.00 0.00 H ATOM 573 N TYR A 76 -2.157 2.378 -16.706 1.00 15.72 N ATOM 574 CA TYR A 76 -0.917 3.146 -16.649 1.00 16.81 C ATOM 575 C TYR A 76 -0.904 4.075 -17.860 1.00 17.20 C ATOM 576 O TYR A 76 -0.871 3.620 -19.003 1.00 18.49 O ATOM 577 CB TYR A 76 0.271 2.192 -16.684 1.00 16.91 C ATOM 578 CG TYR A 76 0.369 1.350 -15.441 1.00 17.55 C ATOM 579 CD1 TYR A 76 0.968 1.854 -14.287 1.00 17.51 C ATOM 580 CD2 TYR A 76 -0.183 0.070 -15.396 1.00 17.28 C ATOM 581 CE1 TYR A 76 1.017 1.105 -13.111 1.00 17.93 C ATOM 582 CE2 TYR A 76 -0.143 -0.688 -14.230 1.00 18.17 C ATOM 583 CZ TYR A 76 0.456 -0.166 -13.089 1.00 18.30 C ATOM 584 OH TYR A 76 0.471 -0.912 -11.929 1.00 19.27 O ATOM 585 HH TYR A 76 0.931 -0.402 -11.216 1.00 0.00 H ATOM 586 H TYR A 76 -2.226 1.588 -17.379 1.00 0.00 H ATOM 587 N CYS A 77 -0.896 5.377 -17.591 1.00 17.90 N ATOM 588 CA CYS A 77 -0.977 6.382 -18.639 1.00 17.69 C ATOM 589 C CYS A 77 0.000 7.545 -18.567 1.00 18.30 C ATOM 590 O CYS A 77 -0.232 8.573 -19.193 1.00 18.30 O ATOM 591 CB CYS A 77 -2.400 6.943 -18.651 1.00 17.76 C ATOM 592 SG CYS A 77 -2.986 7.476 -17.009 1.00 19.55 S ATOM 593 H CYS A 77 -0.830 5.686 -16.600 1.00 0.00 H ATOM 594 N SER A 78 1.088 7.403 -17.825 1.00 18.30 N ATOM 595 CA SER A 78 2.047 8.501 -17.718 1.00 19.80 C ATOM 596 C SER A 78 2.843 8.735 -19.003 1.00 20.00 C ATOM 597 O SER A 78 3.508 9.759 -19.144 1.00 20.97 O ATOM 598 CB SER A 78 3.015 8.254 -16.558 1.00 20.27 C ATOM 599 OG SER A 78 3.870 7.170 -16.842 1.00 21.00 O ATOM 600 HG SER A 78 3.329 6.354 -16.986 1.00 0.00 H ATOM 601 H SER A 78 1.260 6.511 -17.319 1.00 0.00 H ATOM 602 N ASN A 79 2.779 7.785 -19.929 1.00 19.70 N ATOM 603 CA ASN A 79 3.483 7.890 -21.208 1.00 18.90 C ATOM 604 C ASN A 79 2.448 8.063 -22.315 1.00 18.36 C ATOM 605 O ASN A 79 2.672 7.676 -23.469 1.00 18.84 O ATOM 606 CB ASN A 79 4.306 6.623 -21.455 1.00 19.09 C ATOM 607 CG ASN A 79 3.436 5.392 -21.625 1.00 21.52 C ATOM 608 OD1 ASN A 79 2.312 5.357 -21.135 1.00 23.75 O ATOM 609 ND2 ASN A 79 3.954 4.374 -22.302 1.00 22.23 N ATOM 610 HD22 ASN A 79 4.912 4.448 -22.700 1.00 0.00 H ATOM 611 HD21 ASN A 79 3.402 3.503 -22.434 1.00 0.00 H ATOM 612 H ASN A 79 2.209 6.937 -19.739 1.00 0.00 H ATOM 613 N ASP A 80 1.315 8.657 -21.961 1.00 17.96 N ATOM 614 CA ASP A 80 0.243 8.841 -22.925 1.00 16.67 C ATOM 615 C ASP A 80 -0.506 10.145 -22.706 1.00 17.02 C ATOM 616 O ASP A 80 -0.518 10.692 -21.608 1.00 17.51 O ATOM 617 CB ASP A 80 -0.746 7.671 -22.814 1.00 16.35 C ATOM 618 CG ASP A 80 -1.665 7.556 -24.017 1.00 16.21 C ATOM 619 OD1 ASP A 80 -2.735 8.203 -24.048 1.00 16.83 O ATOM 620 OD2 ASP A 80 -1.302 6.809 -24.948 1.00 16.02 O ATOM 621 H ASP A 80 1.193 8.994 -20.985 1.00 0.00 H ATOM 622 N LEU A 81 -1.141 10.629 -23.764 1.00 17.36 N ATOM 623 CA LEU A 81 -1.929 11.845 -23.687 1.00 18.40 C ATOM 624 C LEU A 81 -3.006 11.697 -22.623 1.00 17.96 C ATOM 625 O LEU A 81 -3.427 12.679 -22.019 1.00 17.76 O ATOM 626 CB LEU A 81 -2.609 12.111 -25.020 1.00 20.81 C ATOM 627 CG LEU A 81 -3.565 13.309 -25.050 1.00 22.33 C ATOM 628 CD1 LEU A 81 -2.826 14.601 -24.703 1.00 23.64 C ATOM 629 CD2 LEU A 81 -4.198 13.386 -26.422 1.00 23.96 C ATOM 630 H LEU A 81 -1.073 10.125 -24.671 1.00 0.00 H ATOM 631 N LEU A 82 -3.476 10.469 -22.416 1.00 17.83 N ATOM 632 CA LEU A 82 -4.511 10.234 -21.412 1.00 17.85 C ATOM 633 C LEU A 82 -4.039 10.708 -20.037 1.00 18.09 C ATOM 634 O LEU A 82 -4.826 11.215 -19.239 1.00 18.50 O ATOM 635 CB LEU A 82 -4.875 8.748 -21.346 1.00 16.08 C ATOM 636 CG LEU A 82 -5.941 8.368 -20.310 1.00 15.97 C ATOM 637 CD1 LEU A 82 -7.241 9.126 -20.590 1.00 16.08 C ATOM 638 CD2 LEU A 82 -6.181 6.874 -20.354 1.00 15.72 C ATOM 639 H LEU A 82 -3.104 9.672 -22.972 1.00 0.00 H ATOM 640 N GLY A 83 -2.751 10.533 -19.760 1.00 17.98 N ATOM 641 CA GLY A 83 -2.215 10.967 -18.485 1.00 19.61 C ATOM 642 C GLY A 83 -2.252 12.484 -18.372 1.00 20.42 C ATOM 643 O GLY A 83 -2.433 13.039 -17.286 1.00 19.79 O ATOM 644 H GLY A 83 -2.126 10.084 -20.460 1.00 0.00 H ATOM 645 N ASP A 84 -2.092 13.163 -19.504 1.00 21.19 N ATOM 646 CA ASP A 84 -2.125 14.617 -19.510 1.00 21.94 C ATOM 647 C ASP A 84 -3.553 15.093 -19.286 1.00 21.80 C ATOM 648 O ASP A 84 -3.783 16.117 -18.639 1.00 21.37 O ATOM 649 CB ASP A 84 -1.600 15.166 -20.838 1.00 24.49 C ATOM 650 CG ASP A 84 -0.146 14.816 -21.077 1.00 26.06 C ATOM 651 OD1 ASP A 84 0.592 14.640 -20.092 1.00 29.03 O ATOM 652 OD2 ASP A 84 0.262 14.723 -22.250 1.00 28.95 O ATOM 653 H ASP A 84 -1.942 12.649 -20.395 1.00 0.00 H ATOM 654 N LEU A 85 -4.503 14.329 -19.816 1.00 21.05 N ATOM 655 CA LEU A 85 -5.927 14.642 -19.695 1.00 21.82 C ATOM 656 C LEU A 85 -6.441 14.473 -18.262 1.00 21.06 C ATOM 657 O LEU A 85 -7.175 15.323 -17.751 1.00 20.96 O ATOM 658 CB LEU A 85 -6.741 13.727 -20.617 1.00 23.82 C ATOM 659 CG LEU A 85 -7.124 14.158 -22.037 1.00 25.73 C ATOM 660 CD1 LEU A 85 -7.486 12.935 -22.871 1.00 26.51 C ATOM 661 CD2 LEU A 85 -8.308 15.115 -21.973 1.00 26.73 C ATOM 662 H LEU A 85 -4.223 13.474 -20.338 1.00 0.00 H ATOM 663 N PHE A 86 -6.053 13.372 -17.624 1.00 21.27 N ATOM 664 CA PHE A 86 -6.501 13.062 -16.265 1.00 21.00 C ATOM 665 C PHE A 86 -5.626 13.607 -15.140 1.00 21.37 C ATOM 666 O PHE A 86 -6.011 13.549 -13.973 1.00 22.42 O ATOM 667 CB PHE A 86 -6.654 11.543 -16.106 1.00 21.24 C ATOM 668 CG PHE A 86 -7.909 10.980 -16.725 1.00 20.99 C ATOM 669 CD1 PHE A 86 -8.735 11.769 -17.519 1.00 21.67 C ATOM 670 CD2 PHE A 86 -8.267 9.656 -16.504 1.00 21.87 C ATOM 671 CE1 PHE A 86 -9.898 11.242 -18.079 1.00 22.08 C ATOM 672 CE2 PHE A 86 -9.432 9.121 -17.063 1.00 21.70 C ATOM 673 CZ PHE A 86 -10.245 9.921 -17.850 1.00 21.76 C ATOM 674 H PHE A 86 -5.411 12.711 -18.106 1.00 0.00 H ATOM 675 N GLY A 87 -4.453 14.128 -15.479 1.00 20.72 N ATOM 676 CA GLY A 87 -3.572 14.673 -14.459 1.00 21.60 C ATOM 677 C GLY A 87 -3.014 13.658 -13.468 1.00 22.01 C ATOM 678 O GLY A 87 -2.591 14.032 -12.368 1.00 22.41 O ATOM 679 H GLY A 87 -4.163 14.146 -16.478 1.00 0.00 H ATOM 680 N VAL A 88 -3.002 12.381 -13.858 1.00 22.17 N ATOM 681 CA VAL A 88 -2.487 11.291 -13.017 1.00 21.67 C ATOM 682 C VAL A 88 -1.645 10.300 -13.830 1.00 21.26 C ATOM 683 O VAL A 88 -1.841 10.152 -15.036 1.00 20.72 O ATOM 684 CB VAL A 88 -3.634 10.479 -12.338 1.00 22.04 C ATOM 685 CG1 VAL A 88 -4.458 11.375 -11.435 1.00 22.58 C ATOM 686 CG2 VAL A 88 -4.511 9.812 -13.393 1.00 21.83 C ATOM 687 H VAL A 88 -3.374 12.147 -14.800 1.00 0.00 H ATOM 688 N PRO A 89 -0.689 9.610 -13.179 1.00 20.56 N ATOM 689 CA PRO A 89 0.155 8.640 -13.883 1.00 20.32 C ATOM 690 C PRO A 89 -0.530 7.281 -14.042 1.00 19.33 C ATOM 691 O PRO A 89 -0.150 6.488 -14.903 1.00 18.41 O ATOM 692 CB PRO A 89 1.391 8.560 -13.000 1.00 21.23 C ATOM 693 CG PRO A 89 0.803 8.669 -11.631 1.00 21.61 C ATOM 694 CD PRO A 89 -0.260 9.756 -11.774 1.00 21.01 C ATOM 695 N SER A 90 -1.546 7.031 -13.218 1.00 18.55 N ATOM 696 CA SER A 90 -2.298 5.778 -13.258 1.00 17.89 C ATOM 697 C SER A 90 -3.588 5.921 -12.459 1.00 17.59 C ATOM 698 O SER A 90 -3.773 6.892 -11.721 1.00 17.86 O ATOM 699 CB SER A 90 -1.467 4.636 -12.659 1.00 17.98 C ATOM 700 OG SER A 90 -1.289 4.833 -11.259 1.00 20.46 O ATOM 701 HG SER A 90 -2.174 4.856 -10.815 1.00 0.00 H ATOM 702 H SER A 90 -1.814 7.754 -12.520 1.00 0.00 H ATOM 703 N PHE A 91 -4.484 4.953 -12.625 1.00 17.09 N ATOM 704 CA PHE A 91 -5.753 4.926 -11.896 1.00 16.86 C ATOM 705 C PHE A 91 -6.418 3.560 -12.027 1.00 16.67 C ATOM 706 O PHE A 91 -6.143 2.828 -12.965 1.00 16.18 O ATOM 707 CB PHE A 91 -6.699 6.041 -12.383 1.00 16.60 C ATOM 708 CG PHE A 91 -7.145 5.920 -13.821 1.00 16.31 C ATOM 709 CD1 PHE A 91 -8.289 5.189 -14.166 1.00 16.77 C ATOM 710 CD2 PHE A 91 -6.436 6.564 -14.836 1.00 16.74 C ATOM 711 CE1 PHE A 91 -8.731 5.134 -15.486 1.00 16.28 C ATOM 712 CE2 PHE A 91 -6.879 6.511 -16.163 1.00 16.63 C ATOM 713 CZ PHE A 91 -8.020 5.784 -16.485 1.00 16.99 C ATOM 714 H PHE A 91 -4.276 4.187 -13.297 1.00 0.00 H ATOM 715 N SER A 92 -7.277 3.219 -11.068 1.00 18.17 N ATOM 716 CA SER A 92 -7.987 1.941 -11.075 1.00 19.44 C ATOM 717 C SER A 92 -9.256 2.018 -11.907 1.00 20.82 C ATOM 718 O SER A 92 -10.007 2.989 -11.804 1.00 21.06 O ATOM 719 CB SER A 92 -8.357 1.527 -9.649 1.00 20.24 C ATOM 720 OG SER A 92 -9.206 0.388 -9.658 1.00 21.01 O ATOM 721 HG SER A 92 -9.432 0.139 -8.727 1.00 0.00 H ATOM 722 H SER A 92 -7.449 3.885 -10.288 1.00 0.00 H ATOM 723 N VAL A 93 -9.490 1.000 -12.733 1.00 20.67 N ATOM 724 CA VAL A 93 -10.677 0.957 -13.579 1.00 21.50 C ATOM 725 C VAL A 93 -11.912 0.684 -12.737 1.00 22.04 C ATOM 726 O VAL A 93 -13.033 0.818 -13.218 1.00 23.32 O ATOM 727 CB VAL A 93 -10.586 -0.152 -14.656 1.00 21.21 C ATOM 728 CG1 VAL A 93 -9.384 0.092 -15.565 1.00 21.55 C ATOM 729 CG2 VAL A 93 -10.498 -1.524 -13.994 1.00 20.95 C ATOM 730 H VAL A 93 -8.809 0.215 -12.776 1.00 0.00 H ATOM 731 N LYS A 94 -11.702 0.307 -11.481 1.00 22.26 N ATOM 732 CA LYS A 94 -12.804 -0.005 -10.578 1.00 23.15 C ATOM 733 C LYS A 94 -13.295 1.188 -9.767 1.00 23.47 C ATOM 734 O LYS A 94 -14.381 1.141 -9.179 1.00 23.76 O ATOM 735 CB LYS A 94 -12.389 -1.135 -9.632 1.00 24.43 C ATOM 736 CG LYS A 94 -12.427 -2.529 -10.246 1.00 25.88 C ATOM 737 CD LYS A 94 -13.874 -3.028 -10.378 1.00 26.93 C ATOM 738 CE LYS A 94 -13.922 -4.507 -10.763 1.00 28.98 C ATOM 739 NZ LYS A 94 -15.310 -5.073 -10.693 1.00 31.22 N ATOM 740 HZ1 LYS A 94 -15.672 -4.982 -9.722 1.00 0.00 H ATOM 741 HZ2 LYS A 94 -15.929 -4.551 -11.345 1.00 0.00 H ATOM 742 HZ3 LYS A 94 -15.288 -6.077 -10.963 1.00 0.00 H ATOM 743 H LYS A 94 -10.725 0.232 -11.132 1.00 0.00 H ATOM 744 N GLU A 95 -12.497 2.248 -9.720 1.00 23.02 N ATOM 745 CA GLU A 95 -12.879 3.436 -8.973 1.00 22.99 C ATOM 746 C GLU A 95 -13.556 4.434 -9.897 1.00 21.60 C ATOM 747 O GLU A 95 -12.977 5.437 -10.330 1.00 21.47 O ATOM 748 CB GLU A 95 -11.648 4.028 -8.298 1.00 25.65 C ATOM 749 CG GLU A 95 -11.230 3.214 -7.094 1.00 28.56 C ATOM 750 CD GLU A 95 -9.828 3.520 -6.628 1.00 30.81 C ATOM 751 OE1 GLU A 95 -9.266 4.539 -7.076 1.00 32.38 O ATOM 752 OE2 GLU A 95 -9.290 2.743 -5.810 1.00 32.08 O ATOM 753 H GLU A 95 -11.587 2.229 -10.224 1.00 0.00 H ATOM 754 N HIS A 96 -14.816 4.133 -10.182 1.00 19.65 N ATOM 755 CA HIS A 96 -15.647 4.920 -11.085 1.00 18.16 C ATOM 756 C HIS A 96 -15.946 6.351 -10.683 1.00 18.30 C ATOM 757 O HIS A 96 -15.997 7.234 -11.530 1.00 17.60 O ATOM 758 CB HIS A 96 -16.942 4.163 -11.338 1.00 17.79 C ATOM 759 CG HIS A 96 -16.777 2.857 -12.035 1.00 18.90 C ATOM 760 ND1 HIS A 96 -17.797 2.080 -12.445 1.00 18.89 N ATOM 761 CD2 HIS A 96 -15.615 2.193 -12.416 1.00 19.64 C ATOM 762 CE1 HIS A 96 -17.344 0.979 -13.057 1.00 19.51 C ATOM 763 NE2 HIS A 96 -16.023 1.057 -13.035 1.00 19.70 N ATOM 764 H HIS A 96 -15.233 3.291 -9.738 1.00 0.00 H ATOM 765 N ARG A 97 -16.157 6.593 -9.397 1.00 18.73 N ATOM 766 CA ARG A 97 -16.433 7.953 -8.964 1.00 19.01 C ATOM 767 C ARG A 97 -15.290 8.887 -9.341 1.00 18.65 C ATOM 768 O ARG A 97 -15.526 9.987 -9.829 1.00 18.20 O ATOM 769 CB ARG A 97 -16.699 7.996 -7.459 1.00 21.15 C ATOM 770 CG ARG A 97 -18.117 7.589 -7.088 1.00 24.51 C ATOM 771 CD ARG A 97 -18.347 7.595 -5.582 1.00 26.85 C ATOM 772 NE ARG A 97 -17.709 6.444 -4.960 1.00 30.40 N ATOM 773 CZ ARG A 97 -18.011 5.963 -3.759 1.00 31.69 C ATOM 774 NH1 ARG A 97 -18.956 6.535 -3.018 1.00 32.58 N ATOM 775 NH2 ARG A 97 -17.376 4.887 -3.312 1.00 32.41 N ATOM 776 HE ARG A 97 -16.960 5.962 -5.496 1.00 0.00 H ATOM 777 HH12 ARG A 97 -19.185 6.150 -2.079 1.00 0.00 H ATOM 778 HH11 ARG A 97 -19.466 7.367 -3.377 1.00 0.00 H ATOM 779 HH22 ARG A 97 -17.604 4.501 -2.373 1.00 0.00 H ATOM 780 HH21 ARG A 97 -16.651 4.429 -3.900 1.00 0.00 H ATOM 781 H ARG A 97 -16.125 5.818 -8.705 1.00 0.00 H ATOM 782 N LYS A 98 -14.052 8.443 -9.146 1.00 18.35 N ATOM 783 CA LYS A 98 -12.901 9.274 -9.487 1.00 18.43 C ATOM 784 C LYS A 98 -12.765 9.452 -10.998 1.00 17.97 C ATOM 785 O LYS A 98 -12.355 10.508 -11.479 1.00 16.94 O ATOM 786 CB LYS A 98 -11.626 8.659 -8.904 1.00 19.58 C ATOM 787 CG LYS A 98 -11.711 8.491 -7.395 1.00 23.66 C ATOM 788 CD LYS A 98 -10.462 7.893 -6.779 1.00 26.50 C ATOM 789 CE LYS A 98 -10.602 7.815 -5.273 1.00 28.00 C ATOM 790 NZ LYS A 98 -9.304 7.433 -4.639 1.00 31.02 N ATOM 791 HZ1 LYS A 98 -9.005 6.504 -4.997 1.00 0.00 H ATOM 792 HZ2 LYS A 98 -8.583 8.145 -4.873 1.00 0.00 H ATOM 793 HZ3 LYS A 98 -9.424 7.386 -3.607 1.00 0.00 H ATOM 794 H LYS A 98 -13.902 7.495 -8.747 1.00 0.00 H ATOM 795 N ILE A 99 -13.116 8.417 -11.749 1.00 17.63 N ATOM 796 CA ILE A 99 -13.026 8.491 -13.195 1.00 16.74 C ATOM 797 C ILE A 99 -13.980 9.569 -13.733 1.00 16.15 C ATOM 798 O ILE A 99 -13.597 10.370 -14.563 1.00 15.08 O ATOM 799 CB ILE A 99 -13.320 7.107 -13.811 1.00 17.48 C ATOM 800 CG1 ILE A 99 -12.171 6.151 -13.458 1.00 17.88 C ATOM 801 CG2 ILE A 99 -13.491 7.212 -15.325 1.00 17.47 C ATOM 802 CD1 ILE A 99 -12.453 4.701 -13.728 1.00 17.91 C ATOM 803 H ILE A 99 -13.459 7.545 -11.298 1.00 0.00 H ATOM 804 N TYR A 100 -15.205 9.602 -13.220 1.00 16.04 N ATOM 805 CA TYR A 100 -16.183 10.581 -13.652 1.00 15.77 C ATOM 806 C TYR A 100 -15.674 11.993 -13.392 1.00 15.56 C ATOM 807 O TYR A 100 -15.810 12.878 -14.213 1.00 16.20 O ATOM 808 CB TYR A 100 -17.474 10.343 -12.876 1.00 16.26 C ATOM 809 CG TYR A 100 -18.388 9.394 -13.584 1.00 18.32 C ATOM 810 CD1 TYR A 100 -19.028 9.781 -14.761 1.00 18.95 C ATOM 811 CD2 TYR A 100 -18.574 8.097 -13.127 1.00 18.48 C ATOM 812 CE1 TYR A 100 -19.894 8.919 -15.426 1.00 19.95 C ATOM 813 CE2 TYR A 100 -19.430 7.228 -13.784 1.00 20.00 C ATOM 814 CZ TYR A 100 -20.063 7.635 -14.949 1.00 19.91 C ATOM 815 OH TYR A 100 -20.931 6.786 -15.585 1.00 21.71 O ATOM 816 HH TYR A 100 -21.675 6.557 -14.973 1.00 0.00 H ATOM 817 H TYR A 100 -15.469 8.909 -12.491 1.00 0.00 H ATOM 818 N THR A 101 -15.107 12.185 -12.211 1.00 15.29 N ATOM 819 CA THR A 101 -14.599 13.500 -11.830 1.00 15.69 C ATOM 820 C THR A 101 -13.465 13.889 -12.785 1.00 15.09 C ATOM 821 O THR A 101 -13.397 15.028 -13.226 1.00 15.54 O ATOM 822 CB THR A 101 -14.104 13.461 -10.379 1.00 15.65 C ATOM 823 OG1 THR A 101 -15.188 13.132 -9.505 1.00 17.52 O ATOM 824 CG2 THR A 101 -13.527 14.787 -9.957 1.00 15.64 C ATOM 825 HG1 THR A 101 -15.551 12.245 -9.751 1.00 0.00 H ATOM 826 H THR A 101 -15.022 11.389 -11.547 1.00 0.00 H ATOM 827 N MET A 102 -12.571 12.959 -13.126 1.00 14.26 N ATOM 828 CA MET A 102 -11.474 13.302 -14.056 1.00 13.85 C ATOM 829 C MET A 102 -11.999 13.624 -15.461 1.00 14.13 C ATOM 830 O MET A 102 -11.500 14.525 -16.140 1.00 14.78 O ATOM 831 CB MET A 102 -10.445 12.164 -14.141 1.00 14.37 C ATOM 832 CG MET A 102 -9.689 11.946 -12.844 1.00 14.71 C ATOM 833 SD MET A 102 -8.343 10.716 -12.980 1.00 19.24 S ATOM 834 CE MET A 102 -9.306 9.213 -13.098 1.00 17.33 C ATOM 835 H MET A 102 -12.646 11.997 -12.739 1.00 0.00 H ATOM 836 N ILE A 103 -13.012 12.888 -15.896 1.00 14.10 N ATOM 837 CA ILE A 103 -13.587 13.118 -17.212 1.00 14.18 C ATOM 838 C ILE A 103 -14.314 14.462 -17.296 1.00 13.85 C ATOM 839 O ILE A 103 -14.195 15.175 -18.287 1.00 15.32 O ATOM 840 CB ILE A 103 -14.577 11.985 -17.593 1.00 14.66 C ATOM 841 CG1 ILE A 103 -13.809 10.674 -17.804 1.00 14.30 C ATOM 842 CG2 ILE A 103 -15.346 12.357 -18.854 1.00 15.38 C ATOM 843 CD1 ILE A 103 -14.691 9.484 -18.032 1.00 15.39 C ATOM 844 H ILE A 103 -13.400 12.138 -15.289 1.00 0.00 H ATOM 845 N TYR A 104 -15.064 14.814 -16.258 1.00 14.57 N ATOM 846 CA TYR A 104 -15.797 16.073 -16.294 1.00 14.02 C ATOM 847 C TYR A 104 -14.901 17.297 -16.300 1.00 14.81 C ATOM 848 O TYR A 104 -15.335 18.384 -16.680 1.00 16.12 O ATOM 849 CB TYR A 104 -16.793 16.156 -15.146 1.00 14.78 C ATOM 850 CG TYR A 104 -18.126 15.577 -15.525 1.00 14.72 C ATOM 851 CD1 TYR A 104 -18.265 14.215 -15.777 1.00 16.04 C ATOM 852 CD2 TYR A 104 -19.233 16.401 -15.709 1.00 15.90 C ATOM 853 CE1 TYR A 104 -19.476 13.690 -16.209 1.00 15.48 C ATOM 854 CE2 TYR A 104 -20.448 15.884 -16.142 1.00 15.56 C ATOM 855 CZ TYR A 104 -20.561 14.533 -16.393 1.00 16.10 C ATOM 856 OH TYR A 104 -21.750 14.011 -16.849 1.00 16.60 O ATOM 857 HH TYR A 104 -21.653 13.034 -16.975 1.00 0.00 H ATOM 858 H TYR A 104 -15.128 14.195 -15.425 1.00 0.00 H ATOM 859 N ARG A 105 -13.657 17.130 -15.876 1.00 16.01 N ATOM 860 CA ARG A 105 -12.733 18.252 -15.901 1.00 16.45 C ATOM 861 C ARG A 105 -12.436 18.558 -17.369 1.00 16.40 C ATOM 862 O ARG A 105 -11.982 19.658 -17.705 1.00 17.57 O ATOM 863 CB ARG A 105 -11.426 17.889 -15.194 1.00 16.12 C ATOM 864 CG ARG A 105 -11.568 17.485 -13.742 1.00 16.89 C ATOM 865 CD ARG A 105 -12.122 18.634 -12.926 1.00 18.91 C ATOM 866 NE ARG A 105 -12.115 18.364 -11.489 1.00 21.33 N ATOM 867 CZ ARG A 105 -12.879 19.012 -10.616 1.00 21.38 C ATOM 868 NH1 ARG A 105 -13.707 19.957 -11.043 1.00 20.73 N ATOM 869 NH2 ARG A 105 -12.813 18.719 -9.323 1.00 22.99 N ATOM 870 HE ARG A 105 -11.477 17.625 -11.131 1.00 0.00 H ATOM 871 HH12 ARG A 105 -14.307 20.468 -10.365 1.00 0.00 H ATOM 872 HH11 ARG A 105 -13.755 20.187 -12.056 1.00 0.00 H ATOM 873 HH22 ARG A 105 -13.413 19.229 -8.643 1.00 0.00 H ATOM 874 HH21 ARG A 105 -12.162 17.980 -8.990 1.00 0.00 H ATOM 875 H ARG A 105 -13.343 16.202 -15.527 1.00 0.00 H ATOM 876 N ASN A 106 -12.702 17.582 -18.237 1.00 16.11 N ATOM 877 CA ASN A 106 -12.431 17.718 -19.667 1.00 16.24 C ATOM 878 C ASN A 106 -13.625 17.859 -20.606 1.00 16.15 C ATOM 879 O ASN A 106 -13.515 17.596 -21.804 1.00 15.66 O ATOM 880 CB ASN A 106 -11.583 16.540 -20.140 1.00 16.09 C ATOM 881 CG ASN A 106 -10.226 16.508 -19.482 1.00 19.00 C ATOM 882 OD1 ASN A 106 -10.048 15.921 -18.405 1.00 20.45 O ATOM 883 ND2 ASN A 106 -9.259 17.158 -20.111 1.00 16.95 N ATOM 884 HD22 ASN A 106 -9.455 17.636 -21.013 1.00 0.00 H ATOM 885 HD21 ASN A 106 -8.303 17.190 -19.703 1.00 0.00 H ATOM 886 H ASN A 106 -13.116 16.695 -17.885 1.00 0.00 H ATOM 887 N LEU A 107 -14.767 18.265 -20.076 1.00 15.00 N ATOM 888 CA LEU A 107 -15.930 18.442 -20.928 1.00 15.59 C ATOM 889 C LEU A 107 -16.832 19.530 -20.376 1.00 15.42 C ATOM 890 O LEU A 107 -16.626 20.017 -19.269 1.00 15.70 O ATOM 891 CB LEU A 107 -16.703 17.126 -21.053 1.00 17.04 C ATOM 892 CG LEU A 107 -17.259 16.520 -19.765 1.00 17.31 C ATOM 893 CD1 LEU A 107 -18.592 17.162 -19.402 1.00 19.77 C ATOM 894 CD2 LEU A 107 -17.440 15.039 -19.977 1.00 18.35 C ATOM 895 H LEU A 107 -14.832 18.456 -19.056 1.00 0.00 H ATOM 896 N VAL A 108 -17.827 19.899 -21.173 1.00 14.89 N ATOM 897 CA VAL A 108 -18.794 20.918 -20.810 1.00 15.83 C ATOM 898 C VAL A 108 -20.178 20.313 -21.013 1.00 15.76 C ATOM 899 O VAL A 108 -20.477 19.782 -22.082 1.00 15.92 O ATOM 900 CB VAL A 108 -18.643 22.150 -21.712 1.00 16.38 C ATOM 901 CG1 VAL A 108 -19.717 23.166 -21.390 1.00 18.05 C ATOM 902 CG2 VAL A 108 -17.257 22.767 -21.517 1.00 18.96 C ATOM 903 H VAL A 108 -17.918 19.437 -22.100 1.00 0.00 H ATOM 904 N VAL A 109 -21.015 20.382 -19.984 1.00 17.10 N ATOM 905 CA VAL A 109 -22.359 19.824 -20.077 1.00 18.31 C ATOM 906 C VAL A 109 -23.262 20.637 -20.991 1.00 20.32 C ATOM 907 O VAL A 109 -23.203 21.863 -21.004 1.00 20.30 O ATOM 908 CB VAL A 109 -23.018 19.725 -18.679 1.00 18.75 C ATOM 909 CG1 VAL A 109 -24.454 19.216 -18.799 1.00 19.29 C ATOM 910 CG2 VAL A 109 -22.211 18.774 -17.809 1.00 18.65 C ATOM 911 H VAL A 109 -20.708 20.839 -19.102 1.00 0.00 H ATOM 912 N VAL A 110 -24.070 19.929 -21.776 1.00 22.54 N ATOM 913 CA VAL A 110 -25.037 20.538 -22.678 1.00 25.95 C ATOM 914 C VAL A 110 -26.353 20.392 -21.930 1.00 27.15 C ATOM 915 O VAL A 110 -27.169 19.542 -22.332 1.00 28.79 O ATOM 916 CB VAL A 110 -25.181 19.772 -24.022 1.00 26.29 C ATOM 917 CG1 VAL A 110 -26.332 20.376 -24.837 1.00 27.78 C ATOM 918 CG2 VAL A 110 -23.890 19.844 -24.820 1.00 27.35 C ATOM 919 H VAL A 110 -24.008 18.891 -21.744 1.00 0.00 H TER 920 VAL A 110 HETATM 921 O HOH 1 0.033 9.454 -26.763 1.00 7.56 O HETATM 922 O HOH 2 -17.500 13.061 -38.008 1.00 18.87 O HETATM 923 O HOH 3 -9.762 18.089 -22.740 1.00 19.38 O HETATM 924 O HOH 4 -24.532 11.712 -29.514 1.00 21.89 O HETATM 925 O HOH 5 -24.816 6.265 -29.772 1.00 17.20 O HETATM 926 O HOH 6 -13.995 11.780 -37.021 1.00 18.82 O HETATM 927 O HOH 7 -8.423 20.531 -23.691 1.00 22.61 O HETATM 928 O HOH 8 -29.598 10.768 -24.289 1.00 22.95 O HETATM 929 O HOH 9 -13.589 6.406 -7.103 1.00 28.42 O HETATM 930 O HOH 10 -15.380 17.032 -12.016 1.00 18.35 O HETATM 931 O HOH 11 -12.541 10.252 -36.057 1.00 27.82 O HETATM 932 O HOH 12 -26.722 7.879 -28.594 1.00 31.35 O HETATM 933 O HOH 13 -16.313 22.028 -24.678 1.00 23.94 O HETATM 934 O HOH 14 -4.972 8.024 -9.453 1.00 29.82 O HETATM 935 O HOH 15 -19.192 9.077 -32.474 1.00 19.80 O HETATM 936 O HOH 16 -28.119 4.148 -18.837 1.00 24.73 O HETATM 937 O HOH 17 -30.751 6.091 -13.075 1.00 17.47 O HETATM 938 O HOH 18 -2.103 -2.066 -16.993 1.00 24.70 O HETATM 939 O HOH 19 -23.730 15.304 -17.793 1.00 21.73 O HETATM 940 O HOH 20 -14.745 -2.896 -26.764 1.00 22.25 O HETATM 941 O HOH 21 -17.874 1.875 -21.197 1.00 21.15 O HETATM 942 O HOH 22 -13.650 20.471 -28.084 1.00 36.17 O HETATM 943 O HOH 23 -14.459 21.216 -13.084 1.00 31.82 O HETATM 944 O HOH 24 -2.135 -2.848 -8.394 1.00 32.34 O HETATM 945 O HOH 25 0.276 1.923 -25.798 1.00 28.62 O HETATM 946 O HOH 26 -16.323 4.788 -7.273 1.00 29.39 O HETATM 947 O HOH 27 -25.774 6.775 -26.096 1.00 19.34 O HETATM 948 O HOH 28 -25.828 17.285 -32.149 1.00 26.14 O HETATM 949 O HOH 29 -23.800 15.561 -32.048 1.00 38.42 O HETATM 950 O HOH 30 0.691 0.508 -9.786 1.00 26.31 O HETATM 951 O HOH 31 -16.773 3.066 -6.492 1.00 44.13 O HETATM 952 O HOH 32 -21.629 4.260 -14.689 1.00 32.87 O HETATM 953 O HOH 33 -27.665 5.964 -24.628 1.00 30.77 O HETATM 954 O HOH 34 -9.202 18.745 -30.667 1.00 28.25 O HETATM 955 O HOH 35 -20.319 3.029 -12.719 1.00 35.42 O HETATM 956 O HOH 36 -13.008 21.902 -14.629 1.00 31.12 O HETATM 957 O HOH 37 -5.677 10.664 -30.575 1.00 25.60 O HETATM 958 O HOH 38 -13.749 5.910 -4.938 1.00 49.60 O HETATM 959 O HOH 39 -3.373 10.223 -27.961 1.00 36.72 O HETATM 960 O HOH 40 -21.797 2.168 -11.090 1.00 43.86 O HETATM 961 O HOH 41 -4.531 -2.962 -7.780 1.00 35.01 O HETATM 962 O HOH 42 -12.404 -4.888 -20.133 1.00 48.08 O HETATM 963 O HOH 43 -18.552 -0.673 -19.895 1.00 24.54 O HETATM 964 O HOH 44 -28.024 3.928 -25.504 1.00 39.19 O HETATM 965 O HOH 45 -13.934 -7.454 -12.014 1.00 43.49 O HETATM 966 O HOH 46 -20.765 0.260 -9.925 1.00 48.99 O HETATM 967 O HOH 47 -24.454 4.583 -14.808 1.00 32.34 O HETATM 968 O HOH 48 -14.894 22.717 -26.830 1.00 28.43 O HETATM 969 O HOH 49 -3.468 3.751 -9.658 1.00 26.42 O HETATM 970 O HOH 50 -1.050 -2.899 -11.340 1.00 30.26 O HETATM 971 O HOH 51 -11.244 17.032 -7.688 1.00 41.76 O HETATM 972 O HOH 52 -9.090 15.396 -15.015 1.00 26.56 O HETATM 973 O HOH 53 -20.009 -1.825 -11.578 1.00 46.84 O HETATM 974 O HOH 54 -14.906 5.347 -6.303 1.00 38.91 O HETATM 975 O HOH 55 -15.072 23.552 -17.203 1.00 36.79 O HETATM 976 O HOH 56 -4.721 5.739 -8.087 1.00 45.22 O HETATM 977 O HOH 57 -17.675 19.840 -16.193 1.00 24.15 O HETATM 978 O HOH 58 -9.818 14.136 -9.336 1.00 40.35 O HETATM 979 O HOH 59 -28.277 22.771 -26.769 1.00 30.29 O HETATM 980 O HOH 60 -18.200 19.184 -34.064 1.00 37.37 O HETATM 981 O HOH 61 -0.587 -5.804 -10.966 1.00 35.86 O HETATM 982 O HOH 62 2.148 11.391 -14.509 1.00 35.35 O HETATM 983 O HOH 63 -0.970 13.582 -25.997 1.00 48.94 O HETATM 984 O HOH 64 -10.743 12.286 -9.536 1.00 36.00 O HETATM 985 O HOH 65 -11.733 12.787 -6.973 1.00 31.48 O HETATM 986 O HOH 66 -12.163 24.738 -16.890 1.00 34.63 O HETATM 987 O HOH 67 -4.786 17.708 -16.019 1.00 49.04 O HETATM 988 O HOH 68 -19.150 2.053 -8.886 1.00 48.83 O HETATM 989 O HOH 69 3.156 3.697 -18.076 1.00 27.56 O HETATM 990 O HOH 70 4.359 12.109 -21.281 1.00 38.78 O HETATM 991 O HOH 71 -16.322 22.141 -17.856 1.00 32.61 O HETATM 992 O HOH 72 -16.626 -0.255 -9.470 1.00 41.45 O HETATM 993 O HOH 73 -3.809 -4.397 -5.018 1.00 54.72 O HETATM 994 O HOH 74 2.249 1.799 -22.559 1.00 29.19 O HETATM 995 O HOH 75 1.321 -3.809 -23.382 1.00 41.92 O HETATM 996 O HOH 76 -6.349 -1.057 -7.135 1.00 49.11 O HETATM 997 O HOH 77 -7.223 -6.472 -13.906 1.00 31.06 O HETATM 998 O HOH 78 -19.471 20.756 -30.055 1.00 49.89 O HETATM 999 O HOH 79 -19.759 0.145 -6.554 1.00 45.94 O HETATM 1000 O HOH 80 0.318 -10.053 -28.050 1.00 51.39 O HETATM 1001 O HOH 81 -5.086 13.689 -33.657 1.00 45.26 O HETATM 1002 O HOH 82 -0.866 7.475 -9.416 1.00 46.93 O HETATM 1003 O HOH 83 -12.174 21.327 -30.604 1.00 42.24 O HETATM 1004 O HOH 84 -18.452 22.508 -27.588 1.00 53.04 O HETATM 1005 O HOH 85 -17.102 2.800 -8.351 1.00 39.95 O HETATM 1006 O HOH 86 -26.772 19.279 -28.460 1.00 49.97 O HETATM 1007 O HOH 87 -7.211 12.423 -33.041 1.00 29.45 O HETATM 1008 O HOH 88 -2.345 2.052 -7.353 1.00 36.87 O HETATM 1009 O HOH 89 1.013 0.425 -24.398 1.00 35.45 O HETATM 1010 O HOH 90 -26.820 6.375 -22.403 1.00 51.39 O HETATM 1011 O HOH 91 -5.393 19.690 -21.173 1.00 45.82 O HETATM 1012 O HOH 92 0.744 -2.207 -22.630 1.00 45.39 O HETATM 1013 O HOH 93 -11.559 18.391 -34.149 1.00 38.33 O HETATM 1014 O HOH 94 -15.036 7.354 -5.591 1.00 53.25 O HETATM 1015 O HOH 95 -26.523 -2.786 -22.638 1.00 49.29 O HETATM 1016 O HOH 96 -8.305 15.529 -13.067 1.00 43.65 O HETATM 1017 O HOH 97 -7.293 18.718 -32.391 1.00 51.09 O HETATM 1018 O HOH 98 -3.634 1.171 -5.646 1.00 56.20 O HETATM 1019 O HOH 99 -10.311 15.462 -38.752 1.00 55.00 O HETATM 1020 O HOH 100 -7.951 15.315 -40.978 1.00 56.67 O HETATM 1021 O HOH 101 -22.974 5.905 -0.480 1.00 44.15 O HETATM 1022 O HOH 102 -26.556 -5.862 -24.903 1.00 49.09 O HETATM 1023 O HOH 103 -7.133 18.627 -19.666 1.00 30.75 O HETATM 1024 O HOH 104 -5.330 -9.061 -5.879 1.00 42.52 O HETATM 1025 O HOH 105 -10.660 14.737 -6.802 1.00 44.56 O HETATM 1026 O HOH 106 -27.185 4.583 -21.913 1.00 35.46 O HETATM 1027 O HOH 107 2.146 5.495 -15.104 1.00 30.16 O HETATM 1028 O HOH 108 -3.163 -2.516 -4.033 1.00 49.19 O HETATM 1029 C17 UNN A 109 -16.012 3.027 -15.778 1.00 -0.05 C HETATM 1030 C16 UNN A 109 -16.939 4.066 -15.544 1.00 0.03 C HETATM 1031 CL2 UNN A 109 -16.452 5.365 -14.530 1.00 -0.07 CL HETATM 1032 C15 UNN A 109 -18.200 4.067 -16.146 1.00 -0.05 C HETATM 1033 C14 UNN A 109 -18.540 3.004 -17.006 1.00 -0.07 C HETATM 1034 C13 UNN A 109 -17.606 1.956 -17.251 1.00 -0.06 C HETATM 1035 C6 UNN A 109 -16.330 1.958 -16.638 1.00 -0.04 C HETATM 1036 C2 UNN A 109 -15.313 0.865 -16.909 1.00 0.03 C HETATM 1037 C3 UNN A 109 -15.893 -0.558 -16.755 1.00 -0.02 C HETATM 1038 C4 UNN A 109 -14.815 -1.668 -16.859 1.00 0.06 C HETATM 1039 C21 UNN A 109 -13.981 -1.752 -15.564 1.00 0.01 C HETATM 1040 C23 UNN A 109 -14.743 -2.227 -14.303 1.00 0.03 C HETATM 1041 O3 UNN A 109 -15.606 -1.526 -13.757 1.00 -0.57 O HETATM 1042 O2 UNN A 109 -14.485 -3.332 -13.815 1.00 -0.57 O HETATM 1043 H UNN A 109 -13.577 -0.750 -15.357 1.00 0.04 H HETATM 1044 H UNN A 109 -13.152 -2.453 -15.741 1.00 0.04 H HETATM 1045 C24 UNN A 109 -15.569 -2.980 -17.180 1.00 -0.05 C HETATM 1046 H UNN A 109 -16.142 -2.855 -18.111 1.00 0.02 H HETATM 1047 H UNN A 109 -16.257 -3.219 -16.355 1.00 0.02 H HETATM 1048 H UNN A 109 -14.845 -3.799 -17.302 1.00 0.02 H HETATM 1049 C5 UNN A 109 -13.784 -1.406 -17.975 1.00 0.21 C HETATM 1050 O1 UNN A 109 -13.007 -2.311 -18.285 1.00 -0.34 O HETATM 1051 N1 UNN A 109 -13.724 -0.199 -18.613 1.00 -0.25 N HETATM 1052 C18 UNN A 109 -12.759 -0.073 -19.762 1.00 0.07 C HETATM 1053 C19 UNN A 109 -11.292 -0.255 -19.293 1.00 -0.03 C HETATM 1054 C22 UNN A 109 -10.332 0.797 -19.776 1.00 -0.06 C HETATM 1055 H UNN A 109 -9.325 0.579 -19.391 1.00 0.02 H HETATM 1056 H UNN A 109 -10.657 1.784 -19.414 1.00 0.02 H HETATM 1057 H UNN A 109 -10.312 0.798 -20.876 1.00 0.02 H HETATM 1058 H UNN A 109 -10.937 -1.232 -19.655 1.00 0.03 H HETATM 1059 H UNN A 109 -11.282 -0.246 -18.193 1.00 0.03 H HETATM 1060 C20 UNN A 109 -13.051 -0.905 -21.021 1.00 0.09 C HETATM 1061 S1 UNN A 109 -14.781 -0.701 -21.525 1.00 -0.02 S HETATM 1062 O4 UNN A 109 -15.086 0.690 -21.601 1.00 -0.17 O HETATM 1063 O5 UNN A 109 -15.596 -1.543 -20.698 1.00 -0.17 O HETATM 1064 C25 UNN A 109 -14.990 -1.347 -23.190 1.00 0.08 C HETATM 1065 C26 UNN A 109 -16.490 -1.388 -23.508 1.00 -0.04 C HETATM 1066 H UNN A 109 -16.639 -1.781 -24.524 1.00 0.03 H HETATM 1067 H UNN A 109 -16.907 -0.372 -23.443 1.00 0.03 H HETATM 1068 H UNN A 109 -17.001 -2.040 -22.784 1.00 0.03 H HETATM 1069 C27 UNN A 109 -14.457 -2.783 -23.273 1.00 -0.04 C HETATM 1070 H UNN A 109 -14.591 -3.165 -24.296 1.00 0.03 H HETATM 1071 H UNN A 109 -15.010 -3.421 -22.568 1.00 0.03 H HETATM 1072 H UNN A 109 -13.388 -2.793 -23.015 1.00 0.03 H HETATM 1073 C28 UNN A 109 -14.318 -0.376 -24.163 1.00 -0.04 C HETATM 1074 H UNN A 109 -14.432 -0.750 -25.191 1.00 0.03 H HETATM 1075 H UNN A 109 -13.248 -0.294 -23.919 1.00 0.03 H HETATM 1076 H UNN A 109 -14.790 0.614 -24.078 1.00 0.03 H HETATM 1077 H UNN A 109 -12.858 -1.967 -20.807 1.00 0.05 H HETATM 1078 H UNN A 109 -12.394 -0.571 -21.837 1.00 0.05 H HETATM 1079 H UNN A 109 -12.845 0.974 -20.089 1.00 0.06 H HETATM 1080 C1 UNN A 109 -14.542 0.996 -18.249 1.00 0.09 C HETATM 1081 C7 UNN A 109 -13.761 2.298 -18.303 1.00 -0.02 C HETATM 1082 C8 UNN A 109 -12.678 2.549 -17.435 1.00 -0.06 C HETATM 1083 C9 UNN A 109 -11.987 3.767 -17.478 1.00 -0.05 C HETATM 1084 C10 UNN A 109 -12.411 4.740 -18.420 1.00 0.03 C HETATM 1085 CL1 UNN A 109 -11.626 6.237 -18.503 1.00 -0.08 CL HETATM 1086 C11 UNN A 109 -13.468 4.522 -19.287 1.00 -0.05 C HETATM 1087 C12 UNN A 109 -14.140 3.301 -19.228 1.00 -0.06 C HETATM 1088 H UNN A 109 -14.968 3.116 -19.903 1.00 0.06 H HETATM 1089 H UNN A 109 -13.767 5.284 -19.997 1.00 0.06 H HETATM 1090 H UNN A 109 -11.154 3.960 -16.812 1.00 0.06 H HETATM 1091 H UNN A 109 -12.376 1.788 -16.724 1.00 0.06 H HETATM 1092 H UNN A 109 -15.312 1.071 -19.031 1.00 0.07 H HETATM 1093 H UNN A 109 -16.640 -0.720 -17.547 1.00 0.03 H HETATM 1094 H UNN A 109 -16.380 -0.633 -15.771 1.00 0.03 H HETATM 1095 H UNN A 109 -14.556 0.973 -16.118 1.00 0.05 H HETATM 1096 H UNN A 109 -17.877 1.145 -17.917 1.00 0.06 H HETATM 1097 H UNN A 109 -19.514 2.983 -17.482 1.00 0.06 H HETATM 1098 H UNN A 109 -18.903 4.870 -15.955 1.00 0.06 H HETATM 1099 H UNN A 109 -15.044 3.052 -15.290 1.00 0.06 H CONECT 1 2 6 7 8 CONECT 6 1 CONECT 7 1 CONECT 8 1 CONECT 1029 1030 1035 1099 CONECT 1030 1029 1031 1032 CONECT 1031 1030 CONECT 1032 1030 1033 1098 CONECT 1033 1032 1034 1097 CONECT 1034 1033 1035 1096 CONECT 1035 1029 1034 1036 CONECT 1036 1035 1037 1080 1095 CONECT 1037 1036 1038 1093 1094 CONECT 1038 1037 1039 1045 1049 CONECT 1039 1038 1040 1043 1044 CONECT 1040 1039 1041 1042 CONECT 1041 1040 CONECT 1042 1040 CONECT 1043 1039 CONECT 1044 1039 CONECT 1045 1038 1046 1047 1048 CONECT 1046 1045 CONECT 1047 1045 CONECT 1048 1045 CONECT 1049 1038 1050 1051 CONECT 1050 1049 CONECT 1051 1049 1052 1080 CONECT 1052 1051 1053 1060 1079 CONECT 1053 1052 1054 1058 1059 CONECT 1054 1053 1055 1056 1057 CONECT 1055 1054 CONECT 1056 1054 CONECT 1057 1054 CONECT 1058 1053 CONECT 1059 1053 CONECT 1060 1052 1061 1077 1078 CONECT 1061 1060 1062 1063 1064 CONECT 1062 1061 CONECT 1063 1061 CONECT 1064 1061 1065 1069 1073 CONECT 1065 1064 1066 1067 1068 CONECT 1066 1065 CONECT 1067 1065 CONECT 1068 1065 CONECT 1069 1064 1070 1071 1072 CONECT 1070 1069 CONECT 1071 1069 CONECT 1072 1069 CONECT 1073 1064 1074 1075 1076 CONECT 1074 1073 CONECT 1075 1073 CONECT 1076 1073 CONECT 1077 1060 CONECT 1078 1060 CONECT 1079 1052 CONECT 1080 1036 1051 1081 1092 CONECT 1081 1080 1082 1087 CONECT 1082 1081 1083 1091 CONECT 1083 1082 1084 1090 CONECT 1084 1083 1085 1086 CONECT 1085 1084 CONECT 1086 1084 1087 1089 CONECT 1087 1081 1086 1088 CONECT 1088 1087 CONECT 1089 1086 CONECT 1090 1083 CONECT 1091 1082 CONECT 1092 1080 CONECT 1093 1037 CONECT 1094 1037 CONECT 1095 1036 CONECT 1096 1034 CONECT 1097 1033 CONECT 1098 1032 CONECT 1099 1029 MASTER 0 0 0 0 0 0 0 0 1098 1 75 8 END
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3lbl
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PDBbind
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4jwr
RCSB PDB
PDBbind
95aa, >4JWR_1|Chains... at 100%
4mdn
RCSB PDB
PDBbind
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4mdq
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4ode
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4odf
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4ogn
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PDBbind
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4ogt
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4oq3
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4zyf
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Complexes with the same small molecule ligand
PDB Code
Check Database
Ligand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID
4oas
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
E3 ubiquitin-protein ligase MDM2
Ligand Name
2SW
EC.Number
E.C.6.3.2
Resolution
1.7(Å)
Affinity (Kd/Ki/IC50)
IC50=0.10nM
Release Year
2014
Protein/NA Sequence
Check fasta file
Primary Reference
(2014) J.Med.Chem. Vol. 57: pp. 1454-1472
Ligand Properties
Formula
C
2
8
H
3
5
Cl
2
NO
5
S
Molecular Weight
568.552
Exact Mass
567.161
No. of atoms
72
No. of bonds
74
Polar Surface Area
100.13
LOGP Value
6.98 (
Computed with XLOGP3
)
7.54 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 6
No. of Rings: 3
Canonical SMILES
CC[C@H](N1[C@H](c2ccc(cc2)Cl)[C@H](C[C@](C1=O)(C)CC(=O)O)c1cccc(c1)Cl)CS(=O)(=O)C(C)(C)C
InChI String
InChI=1S/C28H35Cl2NO5S/c1-6-22(17-37(35,36)27(2,3)4)31-25(18-10-12-20(29)13-11-18)23(19-8-7-9-21(30)14-19)15-28(5,26(31)34)16-24(32)33/h7-14,22-23,25H,6,15-17H2,1-5H3,(H,32,33)/t22-,23+,25+,28+/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):
Q00987
Entrez Gene ID
NCBI Entrez Gene ID:
4193
ASD
Information of known allosteric effects of PDB entries
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