Browse entries in the PDBbind-CN Database
HEADER 5F1L_COMPLEX COMPND 5F1L_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 113 SER THR PRO ILE GLN GLN LEU LEU GLU HIS PHE LEU ARG SEQRES 2 A 113 GLN LEU GLN ARG LYS ASP PRO HIS GLY PHE PHE ALA PHE SEQRES 3 A 113 PRO VAL THR ASP ALA ILE ALA PRO GLY TYR SER MET ILE SEQRES 4 A 113 ILE LYS HIS PRO MET ASP PHE GLY THR MET LYS ASP LYS SEQRES 5 A 113 ILE VAL ALA ASN GLU TYR LYS SER VAL THR GLU PHE LYS SEQRES 6 A 113 ALA ASP PHE LYS LEU MET CYS ASP ASN ALA MET THR TYR SEQRES 7 A 113 ASN ARG PRO ASP THR VAL TYR TYR LYS LEU ALA LYS LYS SEQRES 8 A 113 ILE LEU HIS ALA GLY PHE LYS MET MET SER LYS GLU ARG SEQRES 9 A 113 LEU LEU ALA LEU LYS ARG SER MET SER HET UNN A 144 50 ATOM 1 N SER A 22 6.191 25.075 16.616 1.00 96.13 N ATOM 2 CA SER A 22 7.250 24.485 15.788 1.00 90.94 C ATOM 3 C SER A 22 8.439 25.439 15.599 1.00 91.62 C ATOM 4 O SER A 22 8.235 26.642 15.429 1.00 92.99 O ATOM 5 CB SER A 22 6.696 24.055 14.435 1.00 92.94 C ATOM 6 OG SER A 22 7.685 23.382 13.672 1.00 99.38 O ATOM 7 HG SER A 22 7.301 23.114 12.800 1.00 0.00 H ATOM 8 HN3 SER A 22 5.841 25.943 16.162 1.00 0.00 H ATOM 9 HN2 SER A 22 6.574 25.304 17.555 1.00 0.00 H ATOM 10 HN1 SER A 22 5.411 24.395 16.715 1.00 0.00 H ATOM 11 N THR A 23 9.674 24.898 15.631 1.00 84.21 N ATOM 12 CA THR A 23 10.920 25.670 15.499 1.00 81.68 C ATOM 13 C THR A 23 11.503 25.629 14.064 1.00 81.52 C ATOM 14 O THR A 23 11.112 24.751 13.289 1.00 79.59 O ATOM 15 CB THR A 23 11.961 25.210 16.548 1.00 89.04 C ATOM 16 OG1 THR A 23 12.386 23.882 16.257 1.00 85.71 O ATOM 17 CG2 THR A 23 11.462 25.325 17.980 1.00 94.51 C ATOM 18 HG1 THR A 23 11.605 23.274 16.282 1.00 0.00 H ATOM 19 H THR A 23 9.751 23.869 15.757 1.00 0.00 H ATOM 20 N PRO A 24 12.465 26.528 13.702 1.00 76.84 N ATOM 21 CA PRO A 24 13.050 26.487 12.349 1.00 73.06 C ATOM 22 C PRO A 24 13.737 25.170 11.976 1.00 73.75 C ATOM 23 O PRO A 24 13.633 24.748 10.821 1.00 71.02 O ATOM 24 CB PRO A 24 14.047 27.648 12.364 1.00 75.37 C ATOM 25 CG PRO A 24 13.562 28.567 13.423 1.00 83.21 C ATOM 26 CD PRO A 24 13.036 27.651 14.480 1.00 80.56 C ATOM 27 N ILE A 25 14.441 24.525 12.938 1.00 70.30 N ATOM 28 CA ILE A 25 15.109 23.241 12.706 1.00 67.39 C ATOM 29 C ILE A 25 14.063 22.151 12.418 1.00 68.95 C ATOM 30 O ILE A 25 14.248 21.369 11.487 1.00 66.27 O ATOM 31 CB ILE A 25 16.133 22.861 13.826 1.00 72.34 C ATOM 32 CG1 ILE A 25 16.862 21.515 13.539 1.00 71.92 C ATOM 33 CG2 ILE A 25 15.506 22.845 15.218 1.00 76.33 C ATOM 34 CD1 ILE A 25 17.919 21.533 12.398 1.00 80.11 C ATOM 35 H ILE A 25 14.510 24.959 13.880 1.00 0.00 H ATOM 36 N GLN A 26 12.945 22.152 13.177 1.00 67.50 N ATOM 37 CA GLN A 26 11.834 21.205 13.032 1.00 67.95 C ATOM 38 C GLN A 26 11.203 21.313 11.658 1.00 70.44 C ATOM 39 O GLN A 26 10.992 20.282 11.010 1.00 68.94 O ATOM 40 CB GLN A 26 10.779 21.421 14.125 1.00 73.28 C ATOM 41 CG GLN A 26 11.180 20.813 15.460 1.00 88.46 C ATOM 42 CD GLN A 26 10.221 21.176 16.561 1.00107.19 C ATOM 43 OE1 GLN A 26 10.170 22.320 17.021 1.00105.27 O ATOM 44 NE2 GLN A 26 9.460 20.201 17.027 1.00 98.55 N ATOM 45 HE22 GLN A 26 9.527 19.248 16.617 1.00 0.00 H ATOM 46 HE21 GLN A 26 8.794 20.387 17.804 1.00 0.00 H ATOM 47 H GLN A 26 12.866 22.877 13.918 1.00 0.00 H ATOM 48 N GLN A 27 10.954 22.567 11.199 1.00 66.68 N ATOM 49 CA GLN A 27 10.384 22.866 9.888 1.00 66.29 C ATOM 50 C GLN A 27 11.295 22.346 8.765 1.00 67.76 C ATOM 51 O GLN A 27 10.804 21.725 7.818 1.00 67.61 O ATOM 52 CB GLN A 27 10.118 24.381 9.727 1.00 69.28 C ATOM 53 CG GLN A 27 8.990 24.940 10.599 1.00 84.36 C ATOM 54 CD GLN A 27 7.645 24.348 10.266 1.00105.38 C ATOM 55 OE1 GLN A 27 7.111 23.518 11.004 1.00101.91 O ATOM 56 NE2 GLN A 27 7.086 24.727 9.129 1.00 99.02 N ATOM 57 HE22 GLN A 27 7.559 25.430 8.526 1.00 0.00 H ATOM 58 HE21 GLN A 27 6.173 24.323 8.838 1.00 0.00 H ATOM 59 H GLN A 27 11.184 23.367 11.822 1.00 0.00 H ATOM 60 N LEU A 28 12.619 22.570 8.899 1.00 62.70 N ATOM 61 CA LEU A 28 13.624 22.136 7.935 1.00 61.45 C ATOM 62 C LEU A 28 13.729 20.604 7.870 1.00 63.03 C ATOM 63 O LEU A 28 13.794 20.049 6.778 1.00 61.21 O ATOM 64 CB LEU A 28 14.981 22.779 8.253 1.00 62.10 C ATOM 65 CG LEU A 28 16.160 22.225 7.461 1.00 67.22 C ATOM 66 CD1 LEU A 28 16.400 23.021 6.197 1.00 68.72 C ATOM 67 CD2 LEU A 28 17.382 22.082 8.326 1.00 69.13 C ATOM 68 H LEU A 28 12.943 23.084 9.743 1.00 0.00 H ATOM 69 N LEU A 29 13.721 19.929 9.029 1.00 60.47 N ATOM 70 CA LEU A 29 13.773 18.470 9.089 1.00 58.93 C ATOM 71 C LEU A 29 12.502 17.825 8.531 1.00 64.05 C ATOM 72 O LEU A 29 12.600 16.810 7.847 1.00 63.38 O ATOM 73 CB LEU A 29 14.115 17.968 10.495 1.00 59.52 C ATOM 74 CG LEU A 29 15.491 18.383 11.028 1.00 63.77 C ATOM 75 CD1 LEU A 29 15.686 17.909 12.435 1.00 66.13 C ATOM 76 CD2 LEU A 29 16.639 17.908 10.129 1.00 62.76 C ATOM 77 H LEU A 29 13.676 20.465 9.919 1.00 0.00 H ATOM 78 N GLU A 30 11.332 18.451 8.754 1.00 62.72 N ATOM 79 CA GLU A 30 10.047 17.987 8.214 1.00 64.17 C ATOM 80 C GLU A 30 10.005 18.091 6.668 1.00 67.13 C ATOM 81 O GLU A 30 9.365 17.261 6.013 1.00 67.12 O ATOM 82 CB GLU A 30 8.875 18.757 8.845 1.00 68.42 C ATOM 83 CG GLU A 30 8.464 18.215 10.206 1.00 80.65 C ATOM 84 CD GLU A 30 7.347 18.955 10.918 1.00110.28 C ATOM 85 OE1 GLU A 30 6.417 19.448 10.238 1.00102.71 O ATOM 86 OE2 GLU A 30 7.383 19.005 12.168 1.00109.35 O ATOM 87 H GLU A 30 11.338 19.310 9.340 1.00 0.00 H ATOM 88 N HIS A 31 10.685 19.107 6.101 1.00 62.40 N ATOM 89 CA HIS A 31 10.783 19.323 4.656 1.00 62.59 C ATOM 90 C HIS A 31 11.624 18.195 4.031 1.00 63.12 C ATOM 91 O HIS A 31 11.187 17.571 3.063 1.00 63.43 O ATOM 92 CB HIS A 31 11.391 20.707 4.359 1.00 63.78 C ATOM 93 CG HIS A 31 11.815 20.883 2.938 1.00 67.88 C ATOM 94 ND1 HIS A 31 10.894 21.141 1.939 1.00 72.86 N ATOM 95 CD2 HIS A 31 13.050 20.820 2.392 1.00 68.74 C ATOM 96 CE1 HIS A 31 11.597 21.227 0.822 1.00 72.79 C ATOM 97 NE2 HIS A 31 12.897 21.030 1.044 1.00 70.75 N ATOM 98 H HIS A 31 11.170 19.779 6.729 1.00 0.00 H ATOM 99 N PHE A 32 12.812 17.927 4.608 1.00 56.78 N ATOM 100 CA PHE A 32 13.715 16.855 4.195 1.00 54.72 C ATOM 101 C PHE A 32 13.020 15.504 4.266 1.00 58.82 C ATOM 102 O PHE A 32 13.105 14.733 3.318 1.00 58.97 O ATOM 103 CB PHE A 32 14.974 16.826 5.071 1.00 54.79 C ATOM 104 CG PHE A 32 15.977 17.922 4.813 1.00 56.57 C ATOM 105 CD1 PHE A 32 16.109 18.485 3.548 1.00 59.89 C ATOM 106 CD2 PHE A 32 16.808 18.379 5.833 1.00 59.27 C ATOM 107 CE1 PHE A 32 17.053 19.487 3.306 1.00 62.05 C ATOM 108 CE2 PHE A 32 17.739 19.392 5.596 1.00 63.03 C ATOM 109 CZ PHE A 32 17.864 19.932 4.330 1.00 61.84 C ATOM 110 H PHE A 32 13.107 18.526 5.405 1.00 0.00 H ATOM 111 N LEU A 33 12.304 15.240 5.370 1.00 56.15 N ATOM 112 CA LEU A 33 11.564 14.001 5.586 1.00 57.10 C ATOM 113 C LEU A 33 10.477 13.791 4.544 1.00 63.11 C ATOM 114 O LEU A 33 10.424 12.717 3.965 1.00 62.61 O ATOM 115 CB LEU A 33 10.988 13.930 7.012 1.00 58.58 C ATOM 116 CG LEU A 33 10.460 12.565 7.470 1.00 64.36 C ATOM 117 CD1 LEU A 33 11.574 11.501 7.495 1.00 62.07 C ATOM 118 CD2 LEU A 33 9.842 12.669 8.822 1.00 68.23 C ATOM 119 H LEU A 33 12.275 15.963 6.117 1.00 0.00 H ATOM 120 N ARG A 34 9.661 14.825 4.270 1.00 62.98 N ATOM 121 CA ARG A 34 8.581 14.809 3.275 1.00 66.26 C ATOM 122 C ARG A 34 9.112 14.519 1.883 1.00 70.82 C ATOM 123 O ARG A 34 8.502 13.732 1.159 1.00 73.99 O ATOM 124 CB ARG A 34 7.841 16.154 3.245 1.00 68.14 C ATOM 125 CG ARG A 34 6.584 16.214 4.094 1.00 79.17 C ATOM 126 CD ARG A 34 5.710 17.420 3.731 1.00 90.10 C ATOM 127 NE ARG A 34 6.490 18.649 3.539 1.00 92.75 N ATOM 128 CZ ARG A 34 6.830 19.490 4.513 1.00102.32 C ATOM 129 NH1 ARG A 34 6.443 19.264 5.763 1.00 93.76 N ATOM 130 NH2 ARG A 34 7.558 20.565 4.243 1.00 79.32 N ATOM 131 HE ARG A 34 6.799 18.879 2.573 1.00 0.00 H ATOM 132 HH12 ARG A 34 6.713 19.926 6.519 1.00 0.00 H ATOM 133 HH11 ARG A 34 5.870 18.425 5.986 1.00 0.00 H ATOM 134 HH22 ARG A 34 7.822 21.220 5.007 1.00 0.00 H ATOM 135 HH21 ARG A 34 7.865 20.753 3.267 1.00 0.00 H ATOM 136 H ARG A 34 9.807 15.705 4.805 1.00 0.00 H ATOM 137 N GLN A 35 10.225 15.172 1.494 1.00 64.82 N ATOM 138 CA GLN A 35 10.828 14.976 0.180 1.00 64.77 C ATOM 139 C GLN A 35 11.384 13.561 0.033 1.00 68.36 C ATOM 140 O GLN A 35 11.389 13.028 -1.073 1.00 70.11 O ATOM 141 CB GLN A 35 11.876 16.055 -0.135 1.00 64.81 C ATOM 142 CG GLN A 35 11.258 17.341 -0.690 1.00 73.99 C ATOM 143 CD GLN A 35 12.109 18.036 -1.734 1.00 94.62 C ATOM 144 OE1 GLN A 35 13.029 17.462 -2.333 1.00 89.39 O ATOM 145 NE2 GLN A 35 11.785 19.290 -2.010 1.00 89.43 N ATOM 146 HE22 GLN A 35 11.009 19.752 -1.494 1.00 0.00 H ATOM 147 HE21 GLN A 35 12.307 19.813 -2.742 1.00 0.00 H ATOM 148 H GLN A 35 10.670 15.840 2.155 1.00 0.00 H ATOM 149 N LEU A 36 11.798 12.936 1.159 1.00 62.55 N ATOM 150 CA LEU A 36 12.314 11.564 1.209 1.00 60.02 C ATOM 151 C LEU A 36 11.181 10.547 1.211 1.00 65.79 C ATOM 152 O LEU A 36 11.286 9.523 0.538 1.00 65.69 O ATOM 153 CB LEU A 36 13.211 11.362 2.438 1.00 57.31 C ATOM 154 CG LEU A 36 14.609 11.969 2.360 1.00 60.39 C ATOM 155 CD1 LEU A 36 15.298 11.929 3.702 1.00 58.94 C ATOM 156 CD2 LEU A 36 15.450 11.276 1.314 1.00 62.58 C ATOM 157 H LEU A 36 11.747 13.466 2.052 1.00 0.00 H ATOM 158 N GLN A 37 10.090 10.843 1.948 1.00 64.99 N ATOM 159 CA GLN A 37 8.907 9.990 2.062 1.00 67.56 C ATOM 160 C GLN A 37 8.166 9.822 0.738 1.00 76.54 C ATOM 161 O GLN A 37 7.580 8.761 0.521 1.00 78.23 O ATOM 162 CB GLN A 37 7.963 10.491 3.155 1.00 70.55 C ATOM 163 CG GLN A 37 8.433 10.157 4.566 1.00 74.35 C ATOM 164 CD GLN A 37 7.328 9.616 5.436 1.00 86.78 C ATOM 165 OE1 GLN A 37 6.840 10.299 6.343 1.00 82.83 O ATOM 166 NE2 GLN A 37 6.948 8.358 5.218 1.00 74.77 N ATOM 167 HE22 GLN A 37 7.379 7.811 4.446 1.00 0.00 H ATOM 168 HE21 GLN A 37 6.220 7.923 5.820 1.00 0.00 H ATOM 169 H GLN A 37 10.090 11.741 2.472 1.00 0.00 H ATOM 170 N ARG A 38 8.234 10.831 -0.170 1.00 75.03 N ATOM 171 CA ARG A 38 7.566 10.757 -1.475 1.00 79.61 C ATOM 172 C ARG A 38 8.321 9.856 -2.472 1.00 82.82 C ATOM 173 O ARG A 38 7.820 9.607 -3.572 1.00 86.55 O ATOM 174 CB ARG A 38 7.246 12.156 -2.058 1.00 85.08 C ATOM 175 CG ARG A 38 8.446 13.005 -2.487 1.00 98.11 C ATOM 176 CD ARG A 38 8.041 14.434 -2.843 1.00113.48 C ATOM 177 NE ARG A 38 7.396 14.528 -4.157 1.00129.18 N ATOM 178 CZ ARG A 38 7.705 15.425 -5.092 1.00147.66 C ATOM 179 NH1 ARG A 38 7.064 15.431 -6.252 1.00140.29 N ATOM 180 NH2 ARG A 38 8.659 16.324 -4.870 1.00132.50 N ATOM 181 HE ARG A 38 6.643 13.845 -4.374 1.00 0.00 H ATOM 182 HH12 ARG A 38 7.310 16.134 -6.978 1.00 0.00 H ATOM 183 HH11 ARG A 38 6.315 14.733 -6.436 1.00 0.00 H ATOM 184 HH22 ARG A 38 8.896 17.022 -5.603 1.00 0.00 H ATOM 185 HH21 ARG A 38 9.168 16.329 -3.963 1.00 0.00 H ATOM 186 H ARG A 38 8.778 11.685 0.068 1.00 0.00 H ATOM 187 N LYS A 39 9.499 9.349 -2.073 1.00 74.97 N ATOM 188 CA LYS A 39 10.293 8.416 -2.872 1.00 74.26 C ATOM 189 C LYS A 39 9.891 6.961 -2.559 1.00 78.11 C ATOM 190 O LYS A 39 10.169 6.061 -3.353 1.00 77.95 O ATOM 191 CB LYS A 39 11.798 8.643 -2.647 1.00 73.45 C ATOM 192 CG LYS A 39 12.374 9.798 -3.461 1.00 90.97 C ATOM 193 CD LYS A 39 13.123 9.327 -4.723 1.00104.70 C ATOM 194 CE LYS A 39 12.249 9.075 -5.940 1.00118.47 C ATOM 195 NZ LYS A 39 11.583 10.314 -6.424 1.00127.36 N ATOM 196 HZ1 LYS A 39 10.981 10.700 -5.669 1.00 0.00 H ATOM 197 HZ2 LYS A 39 12.305 11.015 -6.685 1.00 0.00 H ATOM 198 HZ3 LYS A 39 10.999 10.090 -7.255 1.00 0.00 H ATOM 199 H LYS A 39 9.867 9.636 -1.144 1.00 0.00 H ATOM 200 N ASP A 40 9.225 6.745 -1.402 1.00 75.23 N ATOM 201 CA ASP A 40 8.725 5.450 -0.934 1.00 76.25 C ATOM 202 C ASP A 40 7.191 5.488 -1.040 1.00 87.02 C ATOM 203 O ASP A 40 6.522 5.913 -0.094 1.00 87.96 O ATOM 204 CB ASP A 40 9.210 5.169 0.509 1.00 74.38 C ATOM 205 CG ASP A 40 8.578 3.989 1.231 1.00 79.19 C ATOM 206 OD1 ASP A 40 8.234 2.983 0.555 1.00 79.90 O ATOM 207 OD2 ASP A 40 8.456 4.056 2.474 1.00 81.64 O ATOM 208 H ASP A 40 9.053 7.569 -0.792 1.00 0.00 H ATOM 209 N PRO A 41 6.618 5.098 -2.203 1.00 88.81 N ATOM 210 CA PRO A 41 5.156 5.197 -2.375 1.00 94.92 C ATOM 211 C PRO A 41 4.327 4.128 -1.665 1.00100.91 C ATOM 212 O PRO A 41 3.197 4.404 -1.254 1.00104.61 O ATOM 213 CB PRO A 41 4.968 5.142 -3.899 1.00100.65 C ATOM 214 CG PRO A 41 6.371 5.147 -4.493 1.00100.98 C ATOM 215 CD PRO A 41 7.258 4.603 -3.434 1.00 90.85 C ATOM 216 N HIS A 42 4.883 2.915 -1.532 1.00 95.12 N ATOM 217 CA HIS A 42 4.219 1.768 -0.906 1.00 97.16 C ATOM 218 C HIS A 42 4.362 1.735 0.627 1.00 96.16 C ATOM 219 O HIS A 42 3.844 0.818 1.267 1.00 98.10 O ATOM 220 CB HIS A 42 4.688 0.445 -1.547 1.00 97.70 C ATOM 221 CG HIS A 42 4.799 0.494 -3.043 1.00103.65 C ATOM 222 ND1 HIS A 42 3.674 0.488 -3.852 1.00112.28 N ATOM 223 CD2 HIS A 42 5.902 0.554 -3.827 1.00102.65 C ATOM 224 CE1 HIS A 42 4.126 0.547 -5.095 1.00112.73 C ATOM 225 NE2 HIS A 42 5.461 0.590 -5.130 1.00107.35 N ATOM 226 H HIS A 42 5.848 2.779 -1.897 1.00 0.00 H ATOM 227 N GLY A 43 5.042 2.737 1.189 1.00 86.61 N ATOM 228 CA GLY A 43 5.247 2.887 2.626 1.00 83.99 C ATOM 229 C GLY A 43 6.049 1.792 3.300 1.00 84.12 C ATOM 230 O GLY A 43 5.809 1.488 4.473 1.00 84.85 O ATOM 231 H GLY A 43 5.452 3.458 0.562 1.00 0.00 H ATOM 232 N PHE A 44 7.028 1.206 2.577 1.00 76.49 N ATOM 233 CA PHE A 44 7.895 0.153 3.113 1.00 73.59 C ATOM 234 C PHE A 44 8.808 0.668 4.239 1.00 73.47 C ATOM 235 O PHE A 44 9.254 -0.127 5.069 1.00 72.20 O ATOM 236 CB PHE A 44 8.731 -0.505 2.000 1.00 73.39 C ATOM 237 CG PHE A 44 7.970 -1.299 0.959 1.00 78.26 C ATOM 238 CD1 PHE A 44 7.098 -2.316 1.333 1.00 84.65 C ATOM 239 CD2 PHE A 44 8.192 -1.089 -0.396 1.00 80.69 C ATOM 240 CE1 PHE A 44 6.413 -3.062 0.371 1.00 89.20 C ATOM 241 CE2 PHE A 44 7.510 -1.841 -1.359 1.00 87.32 C ATOM 242 CZ PHE A 44 6.622 -2.818 -0.968 1.00 88.64 C ATOM 243 H PHE A 44 7.173 1.516 1.595 1.00 0.00 H ATOM 244 N PHE A 45 9.054 1.998 4.280 1.00 68.09 N ATOM 245 CA PHE A 45 9.887 2.670 5.283 1.00 65.27 C ATOM 246 C PHE A 45 9.065 3.587 6.207 1.00 71.20 C ATOM 247 O PHE A 45 9.620 4.181 7.134 1.00 69.46 O ATOM 248 CB PHE A 45 11.046 3.430 4.596 1.00 63.30 C ATOM 249 CG PHE A 45 12.037 2.520 3.910 1.00 62.56 C ATOM 250 CD1 PHE A 45 13.128 2.002 4.603 1.00 62.93 C ATOM 251 CD2 PHE A 45 11.869 2.158 2.578 1.00 65.02 C ATOM 252 CE1 PHE A 45 14.037 1.146 3.973 1.00 62.12 C ATOM 253 CE2 PHE A 45 12.774 1.290 1.953 1.00 66.39 C ATOM 254 CZ PHE A 45 13.852 0.791 2.656 1.00 61.99 C ATOM 255 H PHE A 45 8.619 2.589 3.543 1.00 0.00 H ATOM 256 N ALA A 46 7.740 3.670 5.970 1.00 71.95 N ATOM 257 CA ALA A 46 6.794 4.488 6.734 1.00 75.11 C ATOM 258 C ALA A 46 6.672 4.107 8.218 1.00 80.43 C ATOM 259 O ALA A 46 6.533 5.004 9.051 1.00 80.47 O ATOM 260 CB ALA A 46 5.426 4.465 6.071 1.00 80.36 C ATOM 261 H ALA A 46 7.359 3.109 5.182 1.00 0.00 H ATOM 262 N PHE A 47 6.708 2.796 8.547 1.00 78.34 N ATOM 263 CA PHE A 47 6.609 2.318 9.933 1.00 81.14 C ATOM 264 C PHE A 47 7.649 1.200 10.223 1.00 84.34 C ATOM 265 O PHE A 47 8.200 0.658 9.262 1.00 80.78 O ATOM 266 CB PHE A 47 5.157 1.935 10.320 1.00 88.99 C ATOM 267 CG PHE A 47 4.457 0.854 9.531 1.00 92.83 C ATOM 268 CD1 PHE A 47 3.813 1.151 8.336 1.00 96.32 C ATOM 269 CD2 PHE A 47 4.339 -0.433 10.040 1.00 97.69 C ATOM 270 CE1 PHE A 47 3.128 0.161 7.626 1.00100.25 C ATOM 271 CE2 PHE A 47 3.644 -1.422 9.335 1.00103.29 C ATOM 272 CZ PHE A 47 3.046 -1.119 8.131 1.00101.78 C ATOM 273 H PHE A 47 6.810 2.095 7.786 1.00 0.00 H ATOM 274 N PRO A 48 7.990 0.890 11.512 1.00 83.55 N ATOM 275 CA PRO A 48 9.045 -0.113 11.784 1.00 81.76 C ATOM 276 C PRO A 48 8.848 -1.515 11.207 1.00 87.36 C ATOM 277 O PRO A 48 7.713 -1.962 11.024 1.00 91.52 O ATOM 278 CB PRO A 48 9.099 -0.171 13.316 1.00 87.37 C ATOM 279 CG PRO A 48 8.518 1.106 13.778 1.00 93.28 C ATOM 280 CD PRO A 48 7.473 1.468 12.774 1.00 89.06 C ATOM 281 N VAL A 49 9.974 -2.210 10.935 1.00 79.92 N ATOM 282 CA VAL A 49 9.985 -3.587 10.432 1.00 79.53 C ATOM 283 C VAL A 49 9.851 -4.512 11.654 1.00 86.75 C ATOM 284 O VAL A 49 10.612 -4.376 12.617 1.00 85.63 O ATOM 285 CB VAL A 49 11.253 -3.917 9.579 1.00 78.13 C ATOM 286 CG1 VAL A 49 11.256 -5.375 9.134 1.00 78.59 C ATOM 287 CG2 VAL A 49 11.381 -2.997 8.368 1.00 73.97 C ATOM 288 H VAL A 49 10.888 -1.740 11.092 1.00 0.00 H ATOM 289 N THR A 50 8.870 -5.429 11.610 1.00 88.48 N ATOM 290 CA THR A 50 8.571 -6.401 12.677 1.00 94.26 C ATOM 291 C THR A 50 8.988 -7.807 12.257 1.00100.12 C ATOM 292 O THR A 50 8.946 -8.116 11.065 1.00 96.93 O ATOM 293 CB THR A 50 7.059 -6.430 12.970 1.00106.44 C ATOM 294 OG1 THR A 50 6.370 -6.851 11.789 1.00103.56 O ATOM 295 CG2 THR A 50 6.511 -5.085 13.487 1.00105.57 C ATOM 296 HG1 THR A 50 6.680 -7.755 11.532 1.00 0.00 H ATOM 297 H THR A 50 8.276 -5.455 10.757 1.00 0.00 H ATOM 298 N ASP A 51 9.310 -8.682 13.236 1.00102.39 N ATOM 299 CA ASP A 51 9.678 -10.086 12.985 1.00103.59 C ATOM 300 C ASP A 51 8.594 -10.865 12.223 1.00110.57 C ATOM 301 O ASP A 51 8.927 -11.775 11.461 1.00108.30 O ATOM 302 CB ASP A 51 10.080 -10.814 14.281 1.00110.43 C ATOM 303 CG ASP A 51 11.535 -10.646 14.700 1.00119.88 C ATOM 304 OD1 ASP A 51 12.350 -10.166 13.870 1.00114.30 O ATOM 305 OD2 ASP A 51 11.867 -11.022 15.844 1.00131.55 O ATOM 306 H ASP A 51 9.297 -8.345 14.220 1.00 0.00 H ATOM 307 N ALA A 52 7.308 -10.476 12.403 1.00111.89 N ATOM 308 CA ALA A 52 6.152 -11.047 11.708 1.00115.10 C ATOM 309 C ALA A 52 6.232 -10.705 10.211 1.00113.77 C ATOM 310 O ALA A 52 6.093 -11.601 9.373 1.00113.16 O ATOM 311 CB ALA A 52 4.862 -10.503 12.305 1.00121.92 C ATOM 312 H ALA A 52 7.128 -9.714 13.087 1.00 0.00 H ATOM 313 N ILE A 53 6.506 -9.417 9.884 1.00106.29 N ATOM 314 CA ILE A 53 6.660 -8.947 8.504 1.00101.59 C ATOM 315 C ILE A 53 7.962 -9.519 7.893 1.00 99.69 C ATOM 316 O ILE A 53 7.933 -9.985 6.754 1.00 98.28 O ATOM 317 CB ILE A 53 6.514 -7.395 8.394 1.00102.80 C ATOM 318 CG1 ILE A 53 5.058 -6.955 8.701 1.00109.25 C ATOM 319 CG2 ILE A 53 6.960 -6.868 7.017 1.00 99.01 C ATOM 320 CD1 ILE A 53 4.864 -5.466 9.109 1.00116.37 C ATOM 321 H ILE A 53 6.613 -8.726 10.654 1.00 0.00 H ATOM 322 N ALA A 54 9.073 -9.539 8.663 1.00 93.82 N ATOM 323 CA ALA A 54 10.370 -10.065 8.207 1.00 89.68 C ATOM 324 C ALA A 54 10.984 -11.039 9.227 1.00 95.79 C ATOM 325 O ALA A 54 11.506 -10.602 10.256 1.00 95.49 O ATOM 326 CB ALA A 54 11.338 -8.927 7.896 1.00 85.64 C ATOM 327 H ALA A 54 9.008 -9.162 9.630 1.00 0.00 H ATOM 328 N PRO A 55 10.895 -12.368 8.967 1.00 94.49 N ATOM 329 CA PRO A 55 11.424 -13.357 9.929 1.00 96.45 C ATOM 330 C PRO A 55 12.900 -13.199 10.302 1.00 94.64 C ATOM 331 O PRO A 55 13.758 -13.034 9.424 1.00 89.20 O ATOM 332 CB PRO A 55 11.143 -14.701 9.245 1.00 99.90 C ATOM 333 CG PRO A 55 10.018 -14.424 8.304 1.00105.22 C ATOM 334 CD PRO A 55 10.276 -13.039 7.803 1.00 96.59 C ATOM 335 N GLY A 56 13.158 -13.222 11.612 1.00 92.61 N ATOM 336 CA GLY A 56 14.484 -13.093 12.214 1.00 90.40 C ATOM 337 C GLY A 56 15.167 -11.750 12.015 1.00 86.86 C ATOM 338 O GLY A 56 16.392 -11.661 12.138 1.00 84.68 O ATOM 339 H GLY A 56 12.350 -13.341 12.256 1.00 0.00 H ATOM 340 N TYR A 57 14.381 -10.698 11.720 1.00 79.69 N ATOM 341 CA TYR A 57 14.874 -9.343 11.468 1.00 74.87 C ATOM 342 C TYR A 57 15.700 -8.801 12.634 1.00 78.77 C ATOM 343 O TYR A 57 16.805 -8.316 12.408 1.00 74.35 O ATOM 344 CB TYR A 57 13.708 -8.398 11.109 1.00 75.43 C ATOM 345 CG TYR A 57 14.142 -7.021 10.664 1.00 73.21 C ATOM 346 CD1 TYR A 57 14.588 -6.794 9.365 1.00 70.72 C ATOM 347 CD2 TYR A 57 14.111 -5.942 11.543 1.00 75.22 C ATOM 348 CE1 TYR A 57 14.990 -5.526 8.950 1.00 68.74 C ATOM 349 CE2 TYR A 57 14.522 -4.671 11.143 1.00 72.97 C ATOM 350 CZ TYR A 57 14.958 -4.467 9.844 1.00 75.76 C ATOM 351 OH TYR A 57 15.371 -3.218 9.449 1.00 73.31 O ATOM 352 HH TYR A 57 15.647 -3.248 8.499 1.00 0.00 H ATOM 353 H TYR A 57 13.355 -10.859 11.668 1.00 0.00 H ATOM 354 N SER A 58 15.177 -8.938 13.871 1.00 80.99 N ATOM 355 CA SER A 58 15.781 -8.495 15.142 1.00 83.95 C ATOM 356 C SER A 58 17.100 -9.202 15.492 1.00 89.08 C ATOM 357 O SER A 58 17.925 -8.636 16.211 1.00 88.90 O ATOM 358 CB SER A 58 14.780 -8.644 16.282 1.00 91.60 C ATOM 359 OG SER A 58 14.326 -9.984 16.354 1.00101.82 O ATOM 360 HG SER A 58 13.888 -10.229 15.501 1.00 0.00 H ATOM 361 H SER A 58 14.250 -9.405 13.935 1.00 0.00 H ATOM 362 N MET A 59 17.302 -10.422 14.972 1.00 87.55 N ATOM 363 CA MET A 59 18.527 -11.192 15.192 1.00 89.70 C ATOM 364 C MET A 59 19.664 -10.608 14.346 1.00 88.08 C ATOM 365 O MET A 59 20.834 -10.723 14.721 1.00 89.37 O ATOM 366 CB MET A 59 18.304 -12.677 14.861 1.00 93.80 C ATOM 367 CG MET A 59 19.440 -13.573 15.323 1.00101.13 C ATOM 368 SD MET A 59 19.243 -15.278 14.801 1.00107.05 S ATOM 369 CE MET A 59 20.891 -15.621 14.182 1.00101.52 C ATOM 370 H MET A 59 16.553 -10.840 14.385 1.00 0.00 H ATOM 371 N ILE A 60 19.306 -9.968 13.215 1.00 78.65 N ATOM 372 CA ILE A 60 20.225 -9.356 12.258 1.00 73.43 C ATOM 373 C ILE A 60 20.375 -7.839 12.483 1.00 74.69 C ATOM 374 O ILE A 60 21.498 -7.332 12.584 1.00 74.67 O ATOM 375 CB ILE A 60 19.778 -9.728 10.811 1.00 72.79 C ATOM 376 CG1 ILE A 60 19.954 -11.258 10.579 1.00 75.23 C ATOM 377 CG2 ILE A 60 20.542 -8.917 9.739 1.00 67.79 C ATOM 378 CD1 ILE A 60 18.772 -11.961 9.930 1.00 86.87 C ATOM 379 H ILE A 60 18.289 -9.904 13.006 1.00 0.00 H ATOM 380 N ILE A 61 19.245 -7.129 12.553 1.00 68.63 N ATOM 381 CA ILE A 61 19.209 -5.681 12.716 1.00 66.66 C ATOM 382 C ILE A 61 19.047 -5.320 14.185 1.00 75.67 C ATOM 383 O ILE A 61 17.971 -5.476 14.772 1.00 77.83 O ATOM 384 CB ILE A 61 18.153 -5.030 11.768 1.00 65.78 C ATOM 385 CG1 ILE A 61 18.378 -5.440 10.268 1.00 61.46 C ATOM 386 CG2 ILE A 61 18.064 -3.507 11.956 1.00 65.42 C ATOM 387 CD1 ILE A 61 19.773 -5.169 9.637 1.00 61.09 C ATOM 388 H ILE A 61 18.341 -7.638 12.488 1.00 0.00 H ATOM 389 N LYS A 62 20.148 -4.852 14.772 1.00 74.60 N ATOM 390 CA LYS A 62 20.231 -4.481 16.179 1.00 79.80 C ATOM 391 C LYS A 62 19.733 -3.077 16.454 1.00 84.84 C ATOM 392 O LYS A 62 19.139 -2.856 17.504 1.00 90.32 O ATOM 393 CB LYS A 62 21.657 -4.690 16.720 1.00 84.96 C ATOM 394 CG LYS A 62 22.142 -6.145 16.676 1.00 94.23 C ATOM 395 CD LYS A 62 21.499 -7.020 17.754 1.00106.71 C ATOM 396 CE LYS A 62 21.724 -8.488 17.501 1.00111.38 C ATOM 397 NZ LYS A 62 20.985 -9.331 18.478 1.00122.29 N ATOM 398 HZ1 LYS A 62 21.310 -9.109 19.441 1.00 0.00 H ATOM 399 HZ2 LYS A 62 19.966 -9.136 18.401 1.00 0.00 H ATOM 400 HZ3 LYS A 62 21.164 -10.335 18.273 1.00 0.00 H ATOM 401 H LYS A 62 21.002 -4.745 14.189 1.00 0.00 H ATOM 402 N HIS A 63 19.954 -2.130 15.521 1.00 77.17 N ATOM 403 CA HIS A 63 19.505 -0.743 15.662 1.00 76.08 C ATOM 404 C HIS A 63 18.499 -0.361 14.538 1.00 73.39 C ATOM 405 O HIS A 63 18.883 0.267 13.538 1.00 68.21 O ATOM 406 CB HIS A 63 20.707 0.229 15.763 1.00 77.15 C ATOM 407 CG HIS A 63 21.675 -0.110 16.860 1.00 85.94 C ATOM 408 ND1 HIS A 63 22.950 -0.580 16.581 1.00 88.10 N ATOM 409 CD2 HIS A 63 21.512 -0.071 18.204 1.00 93.55 C ATOM 410 CE1 HIS A 63 23.519 -0.805 17.755 1.00 93.32 C ATOM 411 NE2 HIS A 63 22.695 -0.513 18.761 1.00 97.25 N ATOM 412 H HIS A 63 20.469 -2.397 14.658 1.00 0.00 H ATOM 413 N PRO A 64 17.200 -0.754 14.679 1.00 69.90 N ATOM 414 CA PRO A 64 16.219 -0.431 13.622 1.00 65.94 C ATOM 415 C PRO A 64 15.862 1.042 13.521 1.00 69.52 C ATOM 416 O PRO A 64 15.980 1.790 14.496 1.00 72.27 O ATOM 417 CB PRO A 64 14.996 -1.279 13.982 1.00 70.73 C ATOM 418 CG PRO A 64 15.130 -1.574 15.418 1.00 80.22 C ATOM 419 CD PRO A 64 16.581 -1.522 15.784 1.00 75.73 C ATOM 420 N MET A 65 15.447 1.462 12.316 1.00 63.02 N ATOM 421 CA MET A 65 15.031 2.839 12.011 1.00 60.97 C ATOM 422 C MET A 65 14.023 2.848 10.845 1.00 62.89 C ATOM 423 O MET A 65 13.976 1.902 10.054 1.00 60.95 O ATOM 424 CB MET A 65 16.260 3.754 11.762 1.00 60.74 C ATOM 425 CG MET A 65 15.957 5.284 11.756 1.00 63.14 C ATOM 426 SD MET A 65 15.012 5.977 13.154 1.00 70.19 S ATOM 427 CE MET A 65 16.195 5.823 14.472 1.00 69.54 C ATOM 428 H MET A 65 15.418 0.765 11.544 1.00 0.00 H ATOM 429 N ASP A 66 13.174 3.885 10.797 1.00 61.29 N ATOM 430 CA ASP A 66 12.124 4.103 9.791 1.00 61.08 C ATOM 431 C ASP A 66 11.693 5.573 9.809 1.00 64.37 C ATOM 432 O ASP A 66 11.976 6.282 10.784 1.00 64.51 O ATOM 433 CB ASP A 66 10.908 3.198 10.060 1.00 66.60 C ATOM 434 CG ASP A 66 10.374 3.344 11.468 1.00 81.75 C ATOM 435 OD1 ASP A 66 10.973 2.751 12.391 1.00 85.43 O ATOM 436 OD2 ASP A 66 9.408 4.112 11.658 1.00 87.38 O ATOM 437 H ASP A 66 13.267 4.604 11.543 1.00 0.00 H ATOM 438 N PHE A 67 11.000 6.020 8.730 1.00 59.81 N ATOM 439 CA PHE A 67 10.487 7.387 8.560 1.00 59.23 C ATOM 440 C PHE A 67 9.577 7.845 9.702 1.00 68.08 C ATOM 441 O PHE A 67 9.695 8.984 10.145 1.00 68.57 O ATOM 442 CB PHE A 67 9.764 7.537 7.213 1.00 59.92 C ATOM 443 CG PHE A 67 10.652 7.549 5.992 1.00 56.53 C ATOM 444 CD1 PHE A 67 11.885 8.195 6.013 1.00 55.82 C ATOM 445 CD2 PHE A 67 10.228 6.979 4.802 1.00 57.08 C ATOM 446 CE1 PHE A 67 12.674 8.259 4.871 1.00 53.79 C ATOM 447 CE2 PHE A 67 11.020 7.037 3.663 1.00 57.25 C ATOM 448 CZ PHE A 67 12.239 7.673 3.705 1.00 52.94 C ATOM 449 H PHE A 67 10.818 5.341 7.963 1.00 0.00 H ATOM 450 N GLY A 68 8.706 6.947 10.168 1.00 68.14 N ATOM 451 CA GLY A 68 7.777 7.188 11.268 1.00 72.49 C ATOM 452 C GLY A 68 8.463 7.482 12.586 1.00 76.13 C ATOM 453 O GLY A 68 8.032 8.377 13.312 1.00 77.84 O ATOM 454 H GLY A 68 8.688 6.011 9.716 1.00 0.00 H ATOM 455 N THR A 69 9.546 6.740 12.900 1.00 70.96 N ATOM 456 CA THR A 69 10.332 6.940 14.126 1.00 72.25 C ATOM 457 C THR A 69 11.010 8.321 14.072 1.00 74.10 C ATOM 458 O THR A 69 10.980 9.062 15.059 1.00 76.36 O ATOM 459 CB THR A 69 11.315 5.773 14.331 1.00 80.42 C ATOM 460 OG1 THR A 69 10.577 4.549 14.382 1.00 85.08 O ATOM 461 CG2 THR A 69 12.147 5.913 15.606 1.00 79.86 C ATOM 462 HG1 THR A 69 10.084 4.427 13.532 1.00 0.00 H ATOM 463 H THR A 69 9.839 5.990 12.242 1.00 0.00 H ATOM 464 N MET A 70 11.563 8.667 12.890 1.00 66.70 N ATOM 465 CA MET A 70 12.224 9.939 12.598 1.00 64.35 C ATOM 466 C MET A 70 11.248 11.123 12.717 1.00 69.46 C ATOM 467 O MET A 70 11.648 12.190 13.189 1.00 68.46 O ATOM 468 CB MET A 70 12.848 9.898 11.203 1.00 62.92 C ATOM 469 CG MET A 70 14.127 9.079 11.130 1.00 65.15 C ATOM 470 SD MET A 70 14.557 8.580 9.442 1.00 65.57 S ATOM 471 CE MET A 70 15.163 10.044 8.814 1.00 60.83 C ATOM 472 H MET A 70 11.515 7.969 12.121 1.00 0.00 H ATOM 473 N LYS A 71 9.969 10.923 12.307 1.00 68.04 N ATOM 474 CA LYS A 71 8.917 11.938 12.392 1.00 70.13 C ATOM 475 C LYS A 71 8.654 12.259 13.850 1.00 78.46 C ATOM 476 O LYS A 71 8.627 13.438 14.196 1.00 78.57 O ATOM 477 CB LYS A 71 7.622 11.489 11.679 1.00 74.30 C ATOM 478 CG LYS A 71 6.670 12.639 11.353 1.00 91.34 C ATOM 479 CD LYS A 71 6.125 12.564 9.929 1.00101.12 C ATOM 480 CE LYS A 71 4.767 11.908 9.850 1.00117.15 C ATOM 481 NZ LYS A 71 4.234 11.919 8.462 1.00127.02 N ATOM 482 HZ1 LYS A 71 4.144 12.902 8.134 1.00 0.00 H ATOM 483 HZ2 LYS A 71 4.886 11.402 7.838 1.00 0.00 H ATOM 484 HZ3 LYS A 71 3.301 11.460 8.447 1.00 0.00 H ATOM 485 H LYS A 71 9.722 9.994 11.909 1.00 0.00 H ATOM 486 N ASP A 72 8.524 11.215 14.709 1.00 78.40 N ATOM 487 CA ASP A 72 8.271 11.358 16.152 1.00 83.09 C ATOM 488 C ASP A 72 9.418 12.087 16.841 1.00 86.13 C ATOM 489 O ASP A 72 9.172 12.864 17.758 1.00 89.92 O ATOM 490 CB ASP A 72 8.052 9.990 16.835 1.00 88.54 C ATOM 491 CG ASP A 72 6.941 9.099 16.289 1.00 97.36 C ATOM 492 OD1 ASP A 72 5.888 9.638 15.883 1.00 98.12 O ATOM 493 OD2 ASP A 72 7.096 7.854 16.347 1.00103.67 O ATOM 494 H ASP A 72 8.609 10.253 14.323 1.00 0.00 H ATOM 495 N LYS A 73 10.662 11.838 16.395 1.00 78.57 N ATOM 496 CA LYS A 73 11.870 12.452 16.945 1.00 77.97 C ATOM 497 C LYS A 73 11.941 13.952 16.637 1.00 81.74 C ATOM 498 O LYS A 73 12.313 14.726 17.523 1.00 83.22 O ATOM 499 CB LYS A 73 13.128 11.714 16.462 1.00 76.83 C ATOM 500 CG LYS A 73 13.354 10.355 17.127 1.00 78.80 C ATOM 501 CD LYS A 73 14.661 9.680 16.686 1.00 79.41 C ATOM 502 CE LYS A 73 15.891 10.198 17.404 1.00 85.53 C ATOM 503 NZ LYS A 73 17.116 9.442 17.027 1.00 86.40 N ATOM 504 HZ1 LYS A 73 16.993 8.439 17.274 1.00 0.00 H ATOM 505 HZ2 LYS A 73 17.275 9.531 16.003 1.00 0.00 H ATOM 506 HZ3 LYS A 73 17.933 9.829 17.541 1.00 0.00 H ATOM 507 H LYS A 73 10.772 11.166 15.609 1.00 0.00 H ATOM 508 N ILE A 74 11.559 14.364 15.393 1.00 76.60 N ATOM 509 CA ILE A 74 11.511 15.771 14.953 1.00 75.79 C ATOM 510 C ILE A 74 10.505 16.521 15.845 1.00 85.76 C ATOM 511 O ILE A 74 10.834 17.580 16.384 1.00 86.77 O ATOM 512 CB ILE A 74 11.164 15.917 13.432 1.00 75.73 C ATOM 513 CG1 ILE A 74 12.247 15.299 12.519 1.00 72.03 C ATOM 514 CG2 ILE A 74 10.904 17.395 13.045 1.00 76.89 C ATOM 515 CD1 ILE A 74 11.780 15.035 11.044 1.00 73.27 C ATOM 516 H ILE A 74 11.282 13.634 14.706 1.00 0.00 H ATOM 517 N VAL A 75 9.294 15.935 16.019 1.00 86.08 N ATOM 518 CA VAL A 75 8.192 16.440 16.846 1.00 91.04 C ATOM 519 C VAL A 75 8.641 16.548 18.321 1.00 99.91 C ATOM 520 O VAL A 75 8.412 17.583 18.952 1.00102.15 O ATOM 521 CB VAL A 75 6.908 15.573 16.663 1.00 97.81 C ATOM 522 CG1 VAL A 75 5.787 16.001 17.613 1.00103.59 C ATOM 523 CG2 VAL A 75 6.418 15.609 15.215 1.00 94.70 C ATOM 524 H VAL A 75 9.130 15.039 15.517 1.00 0.00 H ATOM 525 N ALA A 76 9.327 15.504 18.842 1.00 97.98 N ATOM 526 CA ALA A 76 9.830 15.477 20.224 1.00102.41 C ATOM 527 C ALA A 76 11.084 16.355 20.434 1.00105.31 C ATOM 528 O ALA A 76 11.542 16.490 21.574 1.00109.56 O ATOM 529 CB ALA A 76 10.105 14.044 20.658 1.00104.65 C ATOM 530 H ALA A 76 9.508 14.679 18.235 1.00 0.00 H ATOM 531 N ASN A 77 11.614 16.966 19.337 1.00 95.86 N ATOM 532 CA ASN A 77 12.800 17.835 19.300 1.00 93.60 C ATOM 533 C ASN A 77 14.064 17.077 19.765 1.00 97.13 C ATOM 534 O ASN A 77 14.846 17.577 20.580 1.00 99.43 O ATOM 535 CB ASN A 77 12.555 19.161 20.064 1.00 97.81 C ATOM 536 CG ASN A 77 13.205 20.385 19.456 1.00113.43 C ATOM 537 OD1 ASN A 77 13.036 20.701 18.271 1.00101.16 O ATOM 538 ND2 ASN A 77 13.903 21.151 20.281 1.00107.91 N ATOM 539 HD22 ASN A 77 14.032 20.865 21.273 1.00 0.00 H ATOM 540 HD21 ASN A 77 14.322 22.038 19.937 1.00 0.00 H ATOM 541 H ASN A 77 11.129 16.801 18.432 1.00 0.00 H ATOM 542 N GLU A 78 14.240 15.854 19.219 1.00 90.81 N ATOM 543 CA GLU A 78 15.336 14.926 19.508 1.00 91.03 C ATOM 544 C GLU A 78 16.549 15.096 18.583 1.00 89.98 C ATOM 545 O GLU A 78 17.568 14.422 18.775 1.00 90.92 O ATOM 546 CB GLU A 78 14.828 13.471 19.475 1.00 92.94 C ATOM 547 CG GLU A 78 14.091 13.044 20.735 1.00109.53 C ATOM 548 CD GLU A 78 13.517 11.642 20.680 1.00130.09 C ATOM 549 OE1 GLU A 78 14.307 10.670 20.726 1.00128.08 O ATOM 550 OE2 GLU A 78 12.274 11.514 20.598 1.00120.02 O ATOM 551 H GLU A 78 13.529 15.541 18.527 1.00 0.00 H ATOM 552 N TYR A 79 16.444 15.978 17.577 1.00 81.54 N ATOM 553 CA TYR A 79 17.554 16.220 16.662 1.00 77.40 C ATOM 554 C TYR A 79 18.204 17.557 16.949 1.00 80.82 C ATOM 555 O TYR A 79 17.542 18.586 16.869 1.00 79.62 O ATOM 556 CB TYR A 79 17.115 16.128 15.193 1.00 73.44 C ATOM 557 CG TYR A 79 16.729 14.737 14.743 1.00 72.77 C ATOM 558 CD1 TYR A 79 17.693 13.748 14.561 1.00 73.98 C ATOM 559 CD2 TYR A 79 15.404 14.418 14.457 1.00 72.64 C ATOM 560 CE1 TYR A 79 17.346 12.471 14.123 1.00 72.60 C ATOM 561 CE2 TYR A 79 15.047 13.146 14.010 1.00 72.09 C ATOM 562 CZ TYR A 79 16.022 12.175 13.846 1.00 75.98 C ATOM 563 OH TYR A 79 15.677 10.913 13.428 1.00 73.37 O ATOM 564 HH TYR A 79 16.491 10.353 13.365 1.00 0.00 H ATOM 565 H TYR A 79 15.554 16.499 17.447 1.00 0.00 H ATOM 566 N LYS A 80 19.494 17.533 17.316 1.00 79.33 N ATOM 567 CA LYS A 80 20.280 18.736 17.600 1.00 81.18 C ATOM 568 C LYS A 80 20.914 19.290 16.316 1.00 80.96 C ATOM 569 O LYS A 80 21.241 20.479 16.256 1.00 81.38 O ATOM 570 CB LYS A 80 21.365 18.461 18.660 1.00 88.88 C ATOM 571 CG LYS A 80 20.829 18.336 20.089 1.00110.59 C ATOM 572 CD LYS A 80 21.921 18.525 21.145 1.00126.75 C ATOM 573 CE LYS A 80 22.064 19.969 21.580 1.00140.47 C ATOM 574 NZ LYS A 80 23.182 20.152 22.543 1.00155.79 N ATOM 575 HZ1 LYS A 80 23.007 19.573 23.389 1.00 0.00 H ATOM 576 HZ2 LYS A 80 24.074 19.856 22.097 1.00 0.00 H ATOM 577 HZ3 LYS A 80 23.244 21.154 22.814 1.00 0.00 H ATOM 578 H LYS A 80 19.962 16.609 17.404 1.00 0.00 H ATOM 579 N SER A 81 21.088 18.425 15.293 1.00 73.44 N ATOM 580 CA SER A 81 21.699 18.802 14.027 1.00 70.53 C ATOM 581 C SER A 81 21.133 18.040 12.835 1.00 70.51 C ATOM 582 O SER A 81 20.451 17.023 13.022 1.00 69.59 O ATOM 583 CB SER A 81 23.213 18.612 14.092 1.00 75.70 C ATOM 584 OG SER A 81 23.552 17.237 14.114 1.00 83.63 O ATOM 585 HG SER A 81 24.536 17.142 14.156 1.00 0.00 H ATOM 586 H SER A 81 20.770 17.442 15.416 1.00 0.00 H ATOM 587 N VAL A 82 21.458 18.523 11.600 1.00 64.66 N ATOM 588 CA VAL A 82 21.103 17.885 10.326 1.00 61.22 C ATOM 589 C VAL A 82 21.873 16.535 10.241 1.00 63.93 C ATOM 590 O VAL A 82 21.333 15.568 9.708 1.00 61.05 O ATOM 591 CB VAL A 82 21.355 18.802 9.083 1.00 64.55 C ATOM 592 CG1 VAL A 82 21.002 18.094 7.773 1.00 62.05 C ATOM 593 CG2 VAL A 82 20.566 20.096 9.184 1.00 65.13 C ATOM 594 H VAL A 82 21.998 19.411 11.558 1.00 0.00 H ATOM 595 N THR A 83 23.110 16.482 10.808 1.00 63.33 N ATOM 596 CA THR A 83 24.000 15.307 10.883 1.00 63.80 C ATOM 597 C THR A 83 23.327 14.153 11.622 1.00 67.12 C ATOM 598 O THR A 83 23.389 13.020 11.145 1.00 66.33 O ATOM 599 CB THR A 83 25.370 15.716 11.480 1.00 74.37 C ATOM 600 OG1 THR A 83 26.056 16.496 10.508 1.00 74.83 O ATOM 601 CG2 THR A 83 26.258 14.518 11.859 1.00 72.05 C ATOM 602 HG1 THR A 83 26.937 16.770 10.868 1.00 0.00 H ATOM 603 H THR A 83 23.465 17.362 11.233 1.00 0.00 H ATOM 604 N GLU A 84 22.683 14.443 12.773 1.00 65.03 N ATOM 605 CA GLU A 84 21.941 13.462 13.573 1.00 65.01 C ATOM 606 C GLU A 84 20.820 12.845 12.731 1.00 64.28 C ATOM 607 O GLU A 84 20.687 11.621 12.702 1.00 63.57 O ATOM 608 CB GLU A 84 21.375 14.106 14.848 1.00 69.22 C ATOM 609 CG GLU A 84 22.358 14.135 16.006 1.00 83.53 C ATOM 610 CD GLU A 84 21.950 14.968 17.212 1.00108.01 C ATOM 611 OE1 GLU A 84 20.738 15.030 17.526 1.00 97.91 O ATOM 612 OE2 GLU A 84 22.856 15.529 17.871 1.00105.02 O ATOM 613 H GLU A 84 22.715 15.425 13.114 1.00 0.00 H ATOM 614 N PHE A 85 20.067 13.696 12.003 1.00 58.03 N ATOM 615 CA PHE A 85 18.982 13.317 11.098 1.00 55.02 C ATOM 616 C PHE A 85 19.501 12.441 9.935 1.00 57.88 C ATOM 617 O PHE A 85 18.946 11.369 9.695 1.00 56.46 O ATOM 618 CB PHE A 85 18.243 14.569 10.599 1.00 55.51 C ATOM 619 CG PHE A 85 17.103 14.274 9.657 1.00 55.49 C ATOM 620 CD1 PHE A 85 15.869 13.852 10.143 1.00 59.45 C ATOM 621 CD2 PHE A 85 17.271 14.387 8.279 1.00 56.70 C ATOM 622 CE1 PHE A 85 14.818 13.561 9.270 1.00 60.32 C ATOM 623 CE2 PHE A 85 16.221 14.085 7.401 1.00 59.72 C ATOM 624 CZ PHE A 85 15.001 13.673 7.904 1.00 59.01 C ATOM 625 H PHE A 85 20.277 14.711 12.093 1.00 0.00 H ATOM 626 N LYS A 86 20.583 12.889 9.247 1.00 55.60 N ATOM 627 CA LYS A 86 21.248 12.169 8.151 1.00 54.56 C ATOM 628 C LYS A 86 21.741 10.796 8.615 1.00 57.60 C ATOM 629 O LYS A 86 21.626 9.830 7.864 1.00 56.09 O ATOM 630 CB LYS A 86 22.427 12.983 7.590 1.00 58.24 C ATOM 631 CG LYS A 86 22.029 14.016 6.540 1.00 70.93 C ATOM 632 CD LYS A 86 23.103 15.097 6.338 1.00 83.61 C ATOM 633 CE LYS A 86 24.319 14.651 5.557 1.00 96.31 C ATOM 634 NZ LYS A 86 25.315 15.750 5.428 1.00108.98 N ATOM 635 HZ1 LYS A 86 24.880 16.554 4.932 1.00 0.00 H ATOM 636 HZ2 LYS A 86 25.622 16.051 6.375 1.00 0.00 H ATOM 637 HZ3 LYS A 86 26.136 15.410 4.887 1.00 0.00 H ATOM 638 H LYS A 86 20.972 13.815 9.517 1.00 0.00 H ATOM 639 N ALA A 87 22.268 10.711 9.864 1.00 56.37 N ATOM 640 CA ALA A 87 22.746 9.465 10.482 1.00 57.22 C ATOM 641 C ALA A 87 21.608 8.443 10.681 1.00 60.37 C ATOM 642 O ALA A 87 21.804 7.270 10.382 1.00 59.53 O ATOM 643 CB ALA A 87 23.433 9.757 11.807 1.00 61.66 C ATOM 644 H ALA A 87 22.338 11.586 10.421 1.00 0.00 H ATOM 645 N ASP A 88 20.416 8.886 11.142 1.00 57.32 N ATOM 646 CA ASP A 88 19.254 8.001 11.296 1.00 57.06 C ATOM 647 C ASP A 88 18.685 7.562 9.949 1.00 59.02 C ATOM 648 O ASP A 88 18.159 6.451 9.838 1.00 59.62 O ATOM 649 CB ASP A 88 18.163 8.673 12.113 1.00 60.16 C ATOM 650 CG ASP A 88 18.399 8.606 13.594 1.00 69.42 C ATOM 651 OD1 ASP A 88 19.165 7.725 14.035 1.00 70.83 O ATOM 652 OD2 ASP A 88 17.782 9.396 14.317 1.00 80.08 O ATOM 653 H ASP A 88 20.319 9.890 11.397 1.00 0.00 H ATOM 654 N PHE A 89 18.808 8.428 8.925 1.00 52.55 N ATOM 655 CA PHE A 89 18.351 8.138 7.571 1.00 49.95 C ATOM 656 C PHE A 89 19.275 7.090 6.907 1.00 52.75 C ATOM 657 O PHE A 89 18.782 6.126 6.318 1.00 52.06 O ATOM 658 CB PHE A 89 18.239 9.430 6.742 1.00 50.79 C ATOM 659 CG PHE A 89 18.008 9.164 5.277 1.00 51.31 C ATOM 660 CD1 PHE A 89 16.810 8.608 4.834 1.00 54.42 C ATOM 661 CD2 PHE A 89 19.009 9.410 4.344 1.00 52.29 C ATOM 662 CE1 PHE A 89 16.617 8.313 3.485 1.00 54.67 C ATOM 663 CE2 PHE A 89 18.807 9.127 2.995 1.00 54.65 C ATOM 664 CZ PHE A 89 17.615 8.579 2.579 1.00 52.68 C ATOM 665 H PHE A 89 19.251 9.350 9.109 1.00 0.00 H ATOM 666 N LYS A 90 20.604 7.266 7.044 1.00 49.49 N ATOM 667 CA LYS A 90 21.619 6.340 6.539 1.00 48.49 C ATOM 668 C LYS A 90 21.432 4.999 7.211 1.00 51.78 C ATOM 669 O LYS A 90 21.516 3.976 6.538 1.00 50.88 O ATOM 670 CB LYS A 90 23.048 6.862 6.804 1.00 52.80 C ATOM 671 CG LYS A 90 24.130 6.049 6.094 1.00 60.74 C ATOM 672 CD LYS A 90 25.518 6.596 6.321 1.00 72.91 C ATOM 673 CE LYS A 90 26.564 5.764 5.615 1.00 84.89 C ATOM 674 NZ LYS A 90 26.853 4.501 6.343 1.00 92.50 N ATOM 675 HZ1 LYS A 90 27.203 4.724 7.297 1.00 0.00 H ATOM 676 HZ2 LYS A 90 25.982 3.937 6.415 1.00 0.00 H ATOM 677 HZ3 LYS A 90 27.575 3.961 5.825 1.00 0.00 H ATOM 678 H LYS A 90 20.931 8.118 7.543 1.00 0.00 H ATOM 679 N LEU A 91 21.150 5.007 8.529 1.00 50.18 N ATOM 680 CA LEU A 91 20.906 3.807 9.325 1.00 51.30 C ATOM 681 C LEU A 91 19.751 2.994 8.756 1.00 53.48 C ATOM 682 O LEU A 91 19.887 1.789 8.593 1.00 53.12 O ATOM 683 CB LEU A 91 20.662 4.158 10.808 1.00 54.02 C ATOM 684 CG LEU A 91 20.293 2.998 11.764 1.00 59.92 C ATOM 685 CD1 LEU A 91 21.435 1.964 11.895 1.00 59.91 C ATOM 686 CD2 LEU A 91 19.873 3.530 13.113 1.00 64.37 C ATOM 687 H LEU A 91 21.103 5.928 9.011 1.00 0.00 H ATOM 688 N MET A 92 18.645 3.664 8.417 1.00 50.08 N ATOM 689 CA MET A 92 17.437 3.054 7.853 1.00 48.96 C ATOM 690 C MET A 92 17.754 2.313 6.544 1.00 50.97 C ATOM 691 O MET A 92 17.383 1.154 6.394 1.00 49.81 O ATOM 692 CB MET A 92 16.395 4.144 7.612 1.00 50.68 C ATOM 693 CG MET A 92 15.023 3.627 7.256 1.00 54.92 C ATOM 694 SD MET A 92 13.952 4.999 6.740 1.00 59.23 S ATOM 695 CE MET A 92 14.625 5.315 5.084 1.00 53.97 C ATOM 696 H MET A 92 18.641 4.694 8.564 1.00 0.00 H ATOM 697 N CYS A 93 18.444 2.997 5.619 1.00 46.58 N ATOM 698 CA CYS A 93 18.826 2.482 4.313 1.00 45.37 C ATOM 699 C CYS A 93 19.835 1.350 4.447 1.00 48.95 C ATOM 700 O CYS A 93 19.644 0.316 3.810 1.00 48.56 O ATOM 701 CB CYS A 93 19.347 3.610 3.433 1.00 45.07 C ATOM 702 SG CYS A 93 18.160 4.948 3.185 1.00 49.22 S ATOM 703 H CYS A 93 18.728 3.970 5.853 1.00 0.00 H ATOM 704 N ASP A 94 20.860 1.516 5.334 1.00 46.12 N ATOM 705 CA ASP A 94 21.893 0.506 5.624 1.00 46.82 C ATOM 706 C ASP A 94 21.305 -0.792 6.183 1.00 50.89 C ATOM 707 O ASP A 94 21.787 -1.869 5.829 1.00 51.47 O ATOM 708 CB ASP A 94 22.992 1.044 6.564 1.00 50.38 C ATOM 709 CG ASP A 94 23.995 2.002 5.934 1.00 65.36 C ATOM 710 OD1 ASP A 94 23.991 2.141 4.682 1.00 65.11 O ATOM 711 OD2 ASP A 94 24.782 2.617 6.689 1.00 74.80 O ATOM 712 H ASP A 94 20.916 2.422 5.842 1.00 0.00 H ATOM 713 N ASN A 95 20.259 -0.697 7.027 1.00 47.01 N ATOM 714 CA ASN A 95 19.595 -1.863 7.607 1.00 47.92 C ATOM 715 C ASN A 95 18.876 -2.651 6.539 1.00 50.88 C ATOM 716 O ASN A 95 18.998 -3.872 6.514 1.00 51.35 O ATOM 717 CB ASN A 95 18.639 -1.454 8.728 1.00 51.51 C ATOM 718 CG ASN A 95 19.292 -0.935 9.988 1.00 60.00 C ATOM 719 OD1 ASN A 95 20.490 -1.158 10.278 1.00 48.38 O ATOM 720 ND2 ASN A 95 18.482 -0.286 10.806 1.00 54.33 N ATOM 721 HD22 ASN A 95 17.493 -0.118 10.533 1.00 0.00 H ATOM 722 HD21 ASN A 95 18.834 0.057 11.723 1.00 0.00 H ATOM 723 H ASN A 95 19.908 0.249 7.277 1.00 0.00 H ATOM 724 N ALA A 96 18.178 -1.950 5.615 1.00 46.95 N ATOM 725 CA ALA A 96 17.482 -2.562 4.471 1.00 45.84 C ATOM 726 C ALA A 96 18.460 -3.246 3.496 1.00 47.71 C ATOM 727 O ALA A 96 18.113 -4.266 2.910 1.00 46.33 O ATOM 728 CB ALA A 96 16.645 -1.522 3.739 1.00 45.69 C ATOM 729 H ALA A 96 18.130 -0.916 5.720 1.00 0.00 H ATOM 730 N MET A 97 19.683 -2.699 3.353 1.00 43.90 N ATOM 731 CA MET A 97 20.719 -3.266 2.482 1.00 43.31 C ATOM 732 C MET A 97 21.511 -4.399 3.157 1.00 45.62 C ATOM 733 O MET A 97 22.128 -5.208 2.470 1.00 43.44 O ATOM 734 CB MET A 97 21.638 -2.166 1.921 1.00 45.60 C ATOM 735 CG MET A 97 20.924 -1.254 0.908 1.00 49.54 C ATOM 736 SD MET A 97 22.028 -0.065 0.091 1.00 54.76 S ATOM 737 CE MET A 97 21.766 1.314 1.076 1.00 51.37 C ATOM 738 H MET A 97 19.903 -1.833 3.886 1.00 0.00 H ATOM 739 N THR A 98 21.482 -4.452 4.499 1.00 44.24 N ATOM 740 CA THR A 98 22.135 -5.481 5.311 1.00 45.39 C ATOM 741 C THR A 98 21.220 -6.717 5.401 1.00 50.11 C ATOM 742 O THR A 98 21.700 -7.844 5.249 1.00 49.61 O ATOM 743 CB THR A 98 22.510 -4.912 6.696 1.00 53.36 C ATOM 744 OG1 THR A 98 23.449 -3.858 6.518 1.00 57.33 O ATOM 745 CG2 THR A 98 23.109 -5.952 7.620 1.00 53.98 C ATOM 746 HG1 THR A 98 23.044 -3.147 5.961 1.00 0.00 H ATOM 747 H THR A 98 20.956 -3.706 4.999 1.00 0.00 H ATOM 748 N TYR A 99 19.914 -6.505 5.652 1.00 47.42 N ATOM 749 CA TYR A 99 18.961 -7.611 5.774 1.00 48.92 C ATOM 750 C TYR A 99 18.623 -8.259 4.438 1.00 52.07 C ATOM 751 O TYR A 99 18.567 -9.485 4.361 1.00 52.44 O ATOM 752 CB TYR A 99 17.668 -7.166 6.489 1.00 51.48 C ATOM 753 CG TYR A 99 16.652 -8.280 6.675 1.00 55.46 C ATOM 754 CD1 TYR A 99 16.806 -9.233 7.683 1.00 59.92 C ATOM 755 CD2 TYR A 99 15.538 -8.383 5.842 1.00 56.03 C ATOM 756 CE1 TYR A 99 15.871 -10.256 7.861 1.00 64.14 C ATOM 757 CE2 TYR A 99 14.596 -9.396 6.014 1.00 59.96 C ATOM 758 CZ TYR A 99 14.763 -10.330 7.027 1.00 70.03 C ATOM 759 OH TYR A 99 13.829 -11.325 7.202 1.00 70.74 O ATOM 760 HH TYR A 99 14.099 -11.900 7.961 1.00 0.00 H ATOM 761 H TYR A 99 19.572 -5.529 5.762 1.00 0.00 H ATOM 762 N ASN A 100 18.321 -7.434 3.417 1.00 47.04 N ATOM 763 CA ASN A 100 17.882 -7.886 2.101 1.00 45.87 C ATOM 764 C ASN A 100 18.993 -7.970 1.090 1.00 49.11 C ATOM 765 O ASN A 100 19.871 -7.115 1.073 1.00 48.50 O ATOM 766 CB ASN A 100 16.780 -6.978 1.576 1.00 44.61 C ATOM 767 CG ASN A 100 15.637 -6.724 2.541 1.00 61.34 C ATOM 768 OD1 ASN A 100 14.754 -7.557 2.726 1.00 52.70 O ATOM 769 ND2 ASN A 100 15.603 -5.539 3.144 1.00 51.58 N ATOM 770 HD22 ASN A 100 16.361 -4.847 2.974 1.00 0.00 H ATOM 771 HD21 ASN A 100 14.819 -5.304 3.785 1.00 0.00 H ATOM 772 H ASN A 100 18.406 -6.410 3.577 1.00 0.00 H ATOM 773 N ARG A 101 18.921 -8.992 0.211 1.00 46.82 N ATOM 774 CA ARG A 101 19.845 -9.258 -0.898 1.00 45.00 C ATOM 775 C ARG A 101 19.746 -8.195 -2.009 1.00 47.62 C ATOM 776 O ARG A 101 18.698 -7.551 -2.111 1.00 46.24 O ATOM 777 CB ARG A 101 19.610 -10.668 -1.436 1.00 43.60 C ATOM 778 CG ARG A 101 20.283 -11.673 -0.530 1.00 43.80 C ATOM 779 CD ARG A 101 20.227 -13.089 -1.035 1.00 44.26 C ATOM 780 NE ARG A 101 21.099 -13.928 -0.211 1.00 47.71 N ATOM 781 CZ ARG A 101 21.401 -15.189 -0.477 1.00 55.16 C ATOM 782 NH1 ARG A 101 20.913 -15.780 -1.555 1.00 40.30 N ATOM 783 NH2 ARG A 101 22.216 -15.864 0.325 1.00 51.54 N ATOM 784 HE ARG A 101 21.511 -13.503 0.644 1.00 0.00 H ATOM 785 HH12 ARG A 101 21.154 -16.771 -1.759 1.00 0.00 H ATOM 786 HH11 ARG A 101 20.288 -15.254 -2.199 1.00 0.00 H ATOM 787 HH22 ARG A 101 22.451 -16.855 0.113 1.00 0.00 H ATOM 788 HH21 ARG A 101 22.619 -15.402 1.165 1.00 0.00 H ATOM 789 H ARG A 101 18.131 -9.658 0.332 1.00 0.00 H ATOM 790 N PRO A 102 20.811 -7.984 -2.845 1.00 45.29 N ATOM 791 CA PRO A 102 20.774 -6.894 -3.841 1.00 45.60 C ATOM 792 C PRO A 102 19.661 -6.925 -4.888 1.00 51.80 C ATOM 793 O PRO A 102 19.292 -5.859 -5.392 1.00 52.14 O ATOM 794 CB PRO A 102 22.151 -6.982 -4.506 1.00 47.47 C ATOM 795 CG PRO A 102 23.020 -7.569 -3.479 1.00 50.15 C ATOM 796 CD PRO A 102 22.150 -8.614 -2.832 1.00 46.00 C ATOM 797 N ASP A 103 19.130 -8.113 -5.224 1.00 48.96 N ATOM 798 CA ASP A 103 18.092 -8.212 -6.254 1.00 51.71 C ATOM 799 C ASP A 103 16.659 -7.968 -5.729 1.00 57.54 C ATOM 800 O ASP A 103 15.716 -8.045 -6.510 1.00 60.52 O ATOM 801 CB ASP A 103 18.196 -9.548 -7.024 1.00 55.41 C ATOM 802 CG ASP A 103 18.072 -10.824 -6.207 1.00 68.73 C ATOM 803 OD1 ASP A 103 18.482 -10.820 -5.019 1.00 68.57 O ATOM 804 OD2 ASP A 103 17.653 -11.849 -6.778 1.00 77.73 O ATOM 805 H ASP A 103 19.461 -8.975 -4.746 1.00 0.00 H ATOM 806 N THR A 104 16.500 -7.637 -4.431 1.00 53.16 N ATOM 807 CA THR A 104 15.190 -7.375 -3.817 1.00 54.11 C ATOM 808 C THR A 104 14.746 -5.923 -3.985 1.00 59.89 C ATOM 809 O THR A 104 15.579 -5.025 -4.112 1.00 58.31 O ATOM 810 CB THR A 104 15.163 -7.794 -2.336 1.00 54.72 C ATOM 811 OG1 THR A 104 16.073 -6.982 -1.592 1.00 49.35 O ATOM 812 CG2 THR A 104 15.441 -9.287 -2.130 1.00 50.21 C ATOM 813 HG1 THR A 104 16.988 -7.100 -1.951 1.00 0.00 H ATOM 814 H THR A 104 17.348 -7.563 -3.834 1.00 0.00 H ATOM 815 N VAL A 105 13.424 -5.703 -3.937 1.00 59.79 N ATOM 816 CA VAL A 105 12.765 -4.407 -4.063 1.00 60.10 C ATOM 817 C VAL A 105 13.148 -3.498 -2.897 1.00 59.73 C ATOM 818 O VAL A 105 13.293 -2.292 -3.095 1.00 58.67 O ATOM 819 CB VAL A 105 11.228 -4.603 -4.234 1.00 68.48 C ATOM 820 CG1 VAL A 105 10.438 -3.318 -3.976 1.00 69.57 C ATOM 821 CG2 VAL A 105 10.903 -5.158 -5.621 1.00 72.06 C ATOM 822 H VAL A 105 12.812 -6.532 -3.797 1.00 0.00 H ATOM 823 N TYR A 106 13.360 -4.079 -1.700 1.00 54.13 N ATOM 824 CA TYR A 106 13.732 -3.306 -0.513 1.00 51.74 C ATOM 825 C TYR A 106 15.137 -2.772 -0.588 1.00 51.12 C ATOM 826 O TYR A 106 15.364 -1.626 -0.200 1.00 49.32 O ATOM 827 CB TYR A 106 13.560 -4.107 0.780 1.00 53.42 C ATOM 828 CG TYR A 106 12.223 -4.799 0.905 1.00 59.39 C ATOM 829 CD1 TYR A 106 11.058 -4.071 1.134 1.00 63.83 C ATOM 830 CD2 TYR A 106 12.126 -6.185 0.840 1.00 61.60 C ATOM 831 CE1 TYR A 106 9.824 -4.705 1.262 1.00 69.61 C ATOM 832 CE2 TYR A 106 10.900 -6.831 0.992 1.00 66.73 C ATOM 833 CZ TYR A 106 9.749 -6.086 1.191 1.00 77.51 C ATOM 834 OH TYR A 106 8.533 -6.716 1.336 1.00 84.36 O ATOM 835 HH TYR A 106 7.825 -6.037 1.469 1.00 0.00 H ATOM 836 H TYR A 106 13.256 -5.110 -1.616 1.00 0.00 H ATOM 837 N TYR A 107 16.082 -3.604 -1.050 1.00 46.20 N ATOM 838 CA TYR A 107 17.482 -3.217 -1.182 1.00 43.49 C ATOM 839 C TYR A 107 17.625 -2.095 -2.233 1.00 50.49 C ATOM 840 O TYR A 107 18.252 -1.059 -1.950 1.00 49.16 O ATOM 841 CB TYR A 107 18.349 -4.437 -1.520 1.00 42.62 C ATOM 842 CG TYR A 107 19.818 -4.142 -1.750 1.00 42.33 C ATOM 843 CD1 TYR A 107 20.243 -3.442 -2.881 1.00 44.62 C ATOM 844 CD2 TYR A 107 20.793 -4.629 -0.880 1.00 41.51 C ATOM 845 CE1 TYR A 107 21.592 -3.197 -3.117 1.00 45.15 C ATOM 846 CE2 TYR A 107 22.152 -4.408 -1.119 1.00 41.76 C ATOM 847 CZ TYR A 107 22.546 -3.690 -2.239 1.00 49.13 C ATOM 848 OH TYR A 107 23.876 -3.457 -2.502 1.00 52.85 O ATOM 849 HH TYR A 107 23.959 -2.932 -3.337 1.00 0.00 H ATOM 850 H TYR A 107 15.804 -4.567 -1.326 1.00 0.00 H ATOM 851 N LYS A 108 17.028 -2.302 -3.425 1.00 49.40 N ATOM 852 CA LYS A 108 17.071 -1.351 -4.532 1.00 51.19 C ATOM 853 C LYS A 108 16.465 0.021 -4.164 1.00 56.10 C ATOM 854 O LYS A 108 17.044 1.057 -4.515 1.00 55.40 O ATOM 855 CB LYS A 108 16.401 -1.938 -5.778 1.00 57.03 C ATOM 856 CG LYS A 108 17.114 -3.163 -6.353 1.00 66.77 C ATOM 857 CD LYS A 108 16.737 -3.398 -7.806 1.00 69.86 C ATOM 858 CE LYS A 108 16.840 -4.847 -8.198 1.00 74.40 C ATOM 859 NZ LYS A 108 15.525 -5.532 -8.093 1.00 88.10 N ATOM 860 HZ1 LYS A 108 15.185 -5.478 -7.112 1.00 0.00 H ATOM 861 HZ2 LYS A 108 14.842 -5.067 -8.724 1.00 0.00 H ATOM 862 HZ3 LYS A 108 15.632 -6.529 -8.370 1.00 0.00 H ATOM 863 H LYS A 108 16.507 -3.191 -3.563 1.00 0.00 H ATOM 864 N LEU A 109 15.321 0.021 -3.441 1.00 53.18 N ATOM 865 CA LEU A 109 14.649 1.244 -2.990 1.00 53.74 C ATOM 866 C LEU A 109 15.503 1.945 -1.947 1.00 56.45 C ATOM 867 O LEU A 109 15.670 3.157 -2.052 1.00 57.88 O ATOM 868 CB LEU A 109 13.225 0.957 -2.454 1.00 55.79 C ATOM 869 CG LEU A 109 12.377 2.152 -1.929 1.00 61.45 C ATOM 870 CD1 LEU A 109 12.196 3.230 -2.992 1.00 63.40 C ATOM 871 CD2 LEU A 109 10.997 1.687 -1.467 1.00 64.82 C ATOM 872 H LEU A 109 14.896 -0.895 -3.192 1.00 0.00 H ATOM 873 N ALA A 110 16.079 1.187 -0.975 1.00 50.38 N ATOM 874 CA ALA A 110 16.976 1.735 0.048 1.00 48.15 C ATOM 875 C ALA A 110 18.180 2.413 -0.590 1.00 52.27 C ATOM 876 O ALA A 110 18.539 3.503 -0.156 1.00 51.56 O ATOM 877 CB ALA A 110 17.447 0.648 1.002 1.00 47.48 C ATOM 878 H ALA A 110 15.873 0.168 -0.956 1.00 0.00 H ATOM 879 N LYS A 111 18.795 1.783 -1.612 1.00 50.04 N ATOM 880 CA LYS A 111 19.953 2.343 -2.322 1.00 51.63 C ATOM 881 C LYS A 111 19.582 3.674 -3.011 1.00 60.19 C ATOM 882 O LYS A 111 20.340 4.649 -2.929 1.00 60.53 O ATOM 883 CB LYS A 111 20.504 1.333 -3.345 1.00 54.51 C ATOM 884 CG LYS A 111 21.930 1.603 -3.801 1.00 62.61 C ATOM 885 CD LYS A 111 22.404 0.554 -4.813 1.00 77.07 C ATOM 886 CE LYS A 111 23.703 0.947 -5.479 1.00 92.98 C ATOM 887 NZ LYS A 111 23.929 0.216 -6.757 1.00106.47 N ATOM 888 HZ1 LYS A 111 23.960 -0.806 -6.569 1.00 0.00 H ATOM 889 HZ2 LYS A 111 23.153 0.425 -7.417 1.00 0.00 H ATOM 890 HZ3 LYS A 111 24.832 0.520 -7.174 1.00 0.00 H ATOM 891 H LYS A 111 18.432 0.856 -1.912 1.00 0.00 H ATOM 892 N LYS A 112 18.397 3.718 -3.638 1.00 59.22 N ATOM 893 CA LYS A 112 17.938 4.896 -4.356 1.00 62.35 C ATOM 894 C LYS A 112 17.561 6.035 -3.430 1.00 65.54 C ATOM 895 O LYS A 112 17.947 7.171 -3.701 1.00 66.99 O ATOM 896 CB LYS A 112 16.806 4.558 -5.352 1.00 68.55 C ATOM 897 CG LYS A 112 17.057 5.046 -6.791 1.00 85.94 C ATOM 898 CD LYS A 112 18.327 4.467 -7.461 1.00 96.82 C ATOM 899 CE LYS A 112 18.200 3.028 -7.911 1.00108.45 C ATOM 900 NZ LYS A 112 19.501 2.486 -8.383 1.00117.95 N ATOM 901 HZ1 LYS A 112 19.841 3.053 -9.186 1.00 0.00 H ATOM 902 HZ2 LYS A 112 20.194 2.529 -7.609 1.00 0.00 H ATOM 903 HZ3 LYS A 112 19.375 1.498 -8.683 1.00 0.00 H ATOM 904 H LYS A 112 17.784 2.878 -3.609 1.00 0.00 H ATOM 905 N ILE A 113 16.861 5.743 -2.325 1.00 59.61 N ATOM 906 CA ILE A 113 16.487 6.796 -1.390 1.00 58.80 C ATOM 907 C ILE A 113 17.727 7.324 -0.631 1.00 58.78 C ATOM 908 O ILE A 113 17.777 8.519 -0.349 1.00 59.30 O ATOM 909 CB ILE A 113 15.292 6.434 -0.475 1.00 62.82 C ATOM 910 CG1 ILE A 113 15.608 5.284 0.488 1.00 62.42 C ATOM 911 CG2 ILE A 113 14.059 6.128 -1.343 1.00 67.27 C ATOM 912 CD1 ILE A 113 14.381 4.765 1.338 1.00 74.55 C ATOM 913 H ILE A 113 16.583 4.759 -2.134 1.00 0.00 H ATOM 914 N LEU A 114 18.751 6.475 -0.394 1.00 52.07 N ATOM 915 CA LEU A 114 20.004 6.871 0.257 1.00 50.18 C ATOM 916 C LEU A 114 20.732 7.928 -0.571 1.00 56.67 C ATOM 917 O LEU A 114 21.119 8.974 -0.029 1.00 55.35 O ATOM 918 CB LEU A 114 20.934 5.667 0.491 1.00 49.00 C ATOM 919 CG LEU A 114 22.227 5.960 1.272 1.00 53.85 C ATOM 920 CD1 LEU A 114 21.930 6.383 2.711 1.00 53.01 C ATOM 921 CD2 LEU A 114 23.167 4.759 1.261 1.00 56.80 C ATOM 922 H LEU A 114 18.644 5.484 -0.690 1.00 0.00 H ATOM 923 N HIS A 115 20.896 7.651 -1.886 1.00 56.03 N ATOM 924 CA HIS A 115 21.561 8.529 -2.845 1.00 59.31 C ATOM 925 C HIS A 115 20.798 9.843 -2.980 1.00 63.02 C ATOM 926 O HIS A 115 21.423 10.905 -3.055 1.00 63.80 O ATOM 927 CB HIS A 115 21.713 7.827 -4.204 1.00 63.51 C ATOM 928 CG HIS A 115 22.701 8.482 -5.125 1.00 71.28 C ATOM 929 ND1 HIS A 115 22.299 9.403 -6.089 1.00 76.36 N ATOM 930 CD2 HIS A 115 24.047 8.336 -5.197 1.00 74.70 C ATOM 931 CE1 HIS A 115 23.407 9.777 -6.711 1.00 78.78 C ATOM 932 NE2 HIS A 115 24.483 9.166 -6.208 1.00 78.27 N ATOM 933 H HIS A 115 20.521 6.747 -2.239 1.00 0.00 H ATOM 934 N ALA A 116 19.452 9.767 -2.937 1.00 58.69 N ATOM 935 CA ALA A 116 18.546 10.910 -3.031 1.00 60.39 C ATOM 936 C ALA A 116 18.647 11.834 -1.816 1.00 63.45 C ATOM 937 O ALA A 116 18.719 13.048 -1.988 1.00 65.76 O ATOM 938 CB ALA A 116 17.111 10.432 -3.212 1.00 61.90 C ATOM 939 H ALA A 116 19.027 8.824 -2.829 1.00 0.00 H ATOM 940 N GLY A 117 18.658 11.252 -0.617 1.00 57.02 N ATOM 941 CA GLY A 117 18.774 11.970 0.643 1.00 55.55 C ATOM 942 C GLY A 117 20.102 12.664 0.820 1.00 60.52 C ATOM 943 O GLY A 117 20.152 13.786 1.314 1.00 61.08 O ATOM 944 H GLY A 117 18.578 10.216 -0.580 1.00 0.00 H ATOM 945 N PHE A 118 21.184 12.007 0.420 1.00 58.42 N ATOM 946 CA PHE A 118 22.518 12.576 0.571 1.00 60.44 C ATOM 947 C PHE A 118 22.833 13.639 -0.496 1.00 66.36 C ATOM 948 O PHE A 118 23.700 14.479 -0.264 1.00 67.36 O ATOM 949 CB PHE A 118 23.588 11.472 0.657 1.00 62.47 C ATOM 950 CG PHE A 118 23.745 10.967 2.076 1.00 63.39 C ATOM 951 CD1 PHE A 118 22.781 10.147 2.653 1.00 65.07 C ATOM 952 CD2 PHE A 118 24.823 11.366 2.858 1.00 67.75 C ATOM 953 CE1 PHE A 118 22.900 9.726 3.982 1.00 66.70 C ATOM 954 CE2 PHE A 118 24.956 10.924 4.181 1.00 70.66 C ATOM 955 CZ PHE A 118 23.996 10.106 4.735 1.00 67.28 C ATOM 956 H PHE A 118 21.078 11.066 -0.010 1.00 0.00 H ATOM 957 N LYS A 119 22.109 13.639 -1.627 1.00 63.65 N ATOM 958 CA LYS A 119 22.279 14.653 -2.668 1.00 66.73 C ATOM 959 C LYS A 119 21.537 15.909 -2.210 1.00 70.78 C ATOM 960 O LYS A 119 22.068 17.016 -2.311 1.00 73.15 O ATOM 961 CB LYS A 119 21.730 14.152 -4.011 1.00 71.59 C ATOM 962 CG LYS A 119 22.808 13.751 -5.006 1.00 87.41 C ATOM 963 CD LYS A 119 22.181 13.304 -6.315 1.00 99.52 C ATOM 964 CE LYS A 119 23.161 13.334 -7.459 1.00113.53 C ATOM 965 NZ LYS A 119 22.528 12.902 -8.730 1.00123.60 N ATOM 966 HZ1 LYS A 119 22.173 11.930 -8.626 1.00 0.00 H ATOM 967 HZ2 LYS A 119 21.738 13.539 -8.956 1.00 0.00 H ATOM 968 HZ3 LYS A 119 23.232 12.935 -9.495 1.00 0.00 H ATOM 969 H LYS A 119 21.401 12.890 -1.768 1.00 0.00 H ATOM 970 N MET A 120 20.331 15.712 -1.652 1.00 64.46 N ATOM 971 CA MET A 120 19.445 16.733 -1.110 1.00 63.81 C ATOM 972 C MET A 120 20.055 17.384 0.142 1.00 64.55 C ATOM 973 O MET A 120 19.921 18.595 0.328 1.00 65.73 O ATOM 974 CB MET A 120 18.085 16.086 -0.790 1.00 65.19 C ATOM 975 CG MET A 120 17.032 17.037 -0.237 1.00 69.73 C ATOM 976 SD MET A 120 15.569 16.160 0.380 1.00 73.53 S ATOM 977 CE MET A 120 16.242 15.330 1.794 1.00 67.15 C ATOM 978 H MET A 120 19.995 14.729 -1.602 1.00 0.00 H ATOM 979 N MET A 121 20.701 16.586 1.000 1.00 57.49 N ATOM 980 CA MET A 121 21.317 17.081 2.233 1.00 56.64 C ATOM 981 C MET A 121 22.852 17.115 2.142 1.00 63.18 C ATOM 982 O MET A 121 23.541 16.893 3.140 1.00 63.64 O ATOM 983 CB MET A 121 20.827 16.273 3.445 1.00 56.73 C ATOM 984 CG MET A 121 19.321 16.327 3.643 1.00 58.97 C ATOM 985 SD MET A 121 18.777 15.335 5.050 1.00 62.20 S ATOM 986 CE MET A 121 18.763 13.698 4.324 1.00 58.30 C ATOM 987 H MET A 121 20.769 15.571 0.782 1.00 0.00 H ATOM 988 N SER A 122 23.381 17.412 0.937 1.00 61.83 N ATOM 989 CA SER A 122 24.822 17.486 0.674 1.00 64.53 C ATOM 990 C SER A 122 25.480 18.702 1.330 1.00 70.75 C ATOM 991 O SER A 122 24.794 19.664 1.679 1.00 69.51 O ATOM 992 CB SER A 122 25.103 17.473 -0.830 1.00 70.09 C ATOM 993 OG SER A 122 24.686 18.665 -1.479 1.00 79.47 O ATOM 994 HG SER A 122 23.711 18.784 -1.354 1.00 0.00 H ATOM 995 H SER A 122 22.729 17.599 0.149 1.00 0.00 H ATOM 996 N LYS A 123 26.817 18.646 1.483 1.00 70.53 N ATOM 997 CA LYS A 123 27.643 19.709 2.056 1.00 72.86 C ATOM 998 C LYS A 123 27.446 21.030 1.316 1.00 76.30 C ATOM 999 O LYS A 123 27.316 22.052 1.973 1.00 76.01 O ATOM 1000 CB LYS A 123 29.126 19.296 2.067 1.00 78.86 C ATOM 1001 CG LYS A 123 29.964 20.052 3.101 1.00101.36 C ATOM 1002 CD LYS A 123 31.205 19.252 3.491 1.00117.75 C ATOM 1003 CE LYS A 123 31.883 19.770 4.737 1.00131.05 C ATOM 1004 NZ LYS A 123 32.913 18.817 5.235 1.00140.10 N ATOM 1005 HZ1 LYS A 123 32.462 17.907 5.459 1.00 0.00 H ATOM 1006 HZ2 LYS A 123 33.636 18.675 4.501 1.00 0.00 H ATOM 1007 HZ3 LYS A 123 33.358 19.205 6.091 1.00 0.00 H ATOM 1008 H LYS A 123 27.300 17.780 1.169 1.00 0.00 H ATOM 1009 N GLU A 124 27.386 20.997 -0.036 1.00 74.31 N ATOM 1010 CA GLU A 124 27.173 22.165 -0.907 1.00 77.06 C ATOM 1011 C GLU A 124 25.811 22.823 -0.640 1.00 78.14 C ATOM 1012 O GLU A 124 25.718 24.050 -0.623 1.00 78.98 O ATOM 1013 CB GLU A 124 27.303 21.766 -2.392 1.00 80.86 C ATOM 1014 CG GLU A 124 27.481 22.933 -3.357 1.00 98.14 C ATOM 1015 CD GLU A 124 27.970 22.582 -4.754 1.00129.00 C ATOM 1016 OE1 GLU A 124 27.420 21.636 -5.365 1.00128.24 O ATOM 1017 OE2 GLU A 124 28.887 23.277 -5.251 1.00124.18 O ATOM 1018 H GLU A 124 27.500 20.072 -0.497 1.00 0.00 H ATOM 1019 N ARG A 125 24.770 21.999 -0.432 1.00 71.64 N ATOM 1020 CA ARG A 125 23.404 22.439 -0.160 1.00 70.01 C ATOM 1021 C ARG A 125 23.257 22.996 1.253 1.00 72.11 C ATOM 1022 O ARG A 125 22.609 24.030 1.440 1.00 72.05 O ATOM 1023 CB ARG A 125 22.390 21.316 -0.449 1.00 69.79 C ATOM 1024 CG ARG A 125 22.134 21.123 -1.953 1.00 86.53 C ATOM 1025 CD ARG A 125 20.918 20.256 -2.217 1.00100.58 C ATOM 1026 NE ARG A 125 20.599 20.113 -3.640 1.00114.64 N ATOM 1027 CZ ARG A 125 19.418 19.716 -4.112 1.00128.41 C ATOM 1028 NH1 ARG A 125 18.420 19.441 -3.281 1.00108.82 N ATOM 1029 NH2 ARG A 125 19.222 19.606 -5.419 1.00122.71 N ATOM 1030 HE ARG A 125 21.346 20.337 -4.329 1.00 0.00 H ATOM 1031 HH12 ARG A 125 17.501 19.132 -3.657 1.00 0.00 H ATOM 1032 HH11 ARG A 125 18.557 19.535 -2.254 1.00 0.00 H ATOM 1033 HH22 ARG A 125 18.298 19.296 -5.782 1.00 0.00 H ATOM 1034 HH21 ARG A 125 19.992 19.830 -6.081 1.00 0.00 H ATOM 1035 H ARG A 125 24.950 20.975 -0.467 1.00 0.00 H ATOM 1036 N LEU A 126 23.896 22.354 2.237 1.00 67.41 N ATOM 1037 CA LEU A 126 23.830 22.841 3.614 1.00 67.09 C ATOM 1038 C LEU A 126 24.659 24.121 3.817 1.00 74.49 C ATOM 1039 O LEU A 126 24.287 24.965 4.633 1.00 74.51 O ATOM 1040 CB LEU A 126 24.191 21.741 4.623 1.00 65.92 C ATOM 1041 CG LEU A 126 23.228 20.541 4.702 1.00 67.98 C ATOM 1042 CD1 LEU A 126 23.848 19.386 5.499 1.00 68.24 C ATOM 1043 CD2 LEU A 126 21.877 20.934 5.303 1.00 68.81 C ATOM 1044 H LEU A 126 24.446 21.498 2.020 1.00 0.00 H ATOM 1045 N LEU A 127 25.744 24.276 3.030 1.00 74.11 N ATOM 1046 CA LEU A 127 26.628 25.439 3.001 1.00 78.53 C ATOM 1047 C LEU A 127 25.848 26.638 2.458 1.00 82.37 C ATOM 1048 O LEU A 127 25.883 27.704 3.081 1.00 84.01 O ATOM 1049 CB LEU A 127 27.860 25.149 2.113 1.00 83.05 C ATOM 1050 CG LEU A 127 28.896 26.266 1.945 1.00 94.80 C ATOM 1051 CD1 LEU A 127 30.296 25.740 2.184 1.00 99.22 C ATOM 1052 CD2 LEU A 127 28.814 26.889 0.555 1.00101.42 C ATOM 1053 H LEU A 127 25.973 23.494 2.383 1.00 0.00 H ATOM 1054 N ALA A 128 25.147 26.465 1.300 1.00 77.08 N ATOM 1055 CA ALA A 128 24.335 27.514 0.662 1.00 77.76 C ATOM 1056 C ALA A 128 23.256 27.986 1.630 1.00 78.62 C ATOM 1057 O ALA A 128 22.983 29.187 1.706 1.00 81.06 O ATOM 1058 CB ALA A 128 23.701 26.998 -0.620 1.00 78.46 C ATOM 1059 H ALA A 128 25.189 25.534 0.839 1.00 0.00 H ATOM 1060 N LEU A 129 22.703 27.039 2.417 1.00 70.08 N ATOM 1061 CA LEU A 129 21.710 27.303 3.440 1.00 67.22 C ATOM 1062 C LEU A 129 22.321 28.094 4.600 1.00 73.20 C ATOM 1063 O LEU A 129 21.781 29.137 4.960 1.00 74.00 O ATOM 1064 CB LEU A 129 21.063 25.995 3.923 1.00 63.18 C ATOM 1065 CG LEU A 129 19.944 26.142 4.956 1.00 65.47 C ATOM 1066 CD1 LEU A 129 18.794 27.030 4.448 1.00 66.06 C ATOM 1067 CD2 LEU A 129 19.439 24.809 5.375 1.00 65.05 C ATOM 1068 H LEU A 129 23.010 26.055 2.281 1.00 0.00 H ATOM 1069 N LYS A 130 23.458 27.618 5.157 1.00 71.39 N ATOM 1070 CA LYS A 130 24.200 28.269 6.249 1.00 73.22 C ATOM 1071 C LYS A 130 24.495 29.747 5.928 1.00 80.39 C ATOM 1072 O LYS A 130 24.262 30.622 6.767 1.00 80.34 O ATOM 1073 CB LYS A 130 25.490 27.491 6.585 1.00 76.66 C ATOM 1074 CG LYS A 130 25.289 26.354 7.573 1.00 89.54 C ATOM 1075 CD LYS A 130 26.606 25.688 7.976 1.00102.46 C ATOM 1076 CE LYS A 130 27.018 24.566 7.050 1.00112.95 C ATOM 1077 NZ LYS A 130 28.295 23.940 7.480 1.00125.44 N ATOM 1078 HZ1 LYS A 130 29.048 24.657 7.482 1.00 0.00 H ATOM 1079 HZ2 LYS A 130 28.183 23.551 8.438 1.00 0.00 H ATOM 1080 HZ3 LYS A 130 28.544 23.175 6.820 1.00 0.00 H ATOM 1081 H LYS A 130 23.837 26.724 4.785 1.00 0.00 H ATOM 1082 N ARG A 131 24.923 30.015 4.683 1.00 80.00 N ATOM 1083 CA ARG A 131 25.247 31.348 4.179 1.00 84.32 C ATOM 1084 C ARG A 131 24.003 32.224 3.986 1.00 88.88 C ATOM 1085 O ARG A 131 24.110 33.455 4.070 1.00 91.97 O ATOM 1086 CB ARG A 131 26.093 31.257 2.897 1.00 88.14 C ATOM 1087 CG ARG A 131 27.469 30.628 3.132 1.00100.92 C ATOM 1088 CD ARG A 131 28.287 30.542 1.863 1.00115.51 C ATOM 1089 NE ARG A 131 29.578 31.215 2.014 1.00129.25 N ATOM 1090 CZ ARG A 131 30.733 30.593 2.225 1.00143.59 C ATOM 1091 NH1 ARG A 131 30.780 29.268 2.295 1.00124.33 N ATOM 1092 NH2 ARG A 131 31.855 31.291 2.351 1.00137.31 N ATOM 1093 HE ARG A 131 29.592 32.253 1.952 1.00 0.00 H ATOM 1094 HH12 ARG A 131 31.688 28.788 2.460 1.00 0.00 H ATOM 1095 HH11 ARG A 131 29.909 28.710 2.184 1.00 0.00 H ATOM 1096 HH22 ARG A 131 32.757 30.800 2.516 1.00 0.00 H ATOM 1097 HH21 ARG A 131 31.832 32.329 2.285 1.00 0.00 H ATOM 1098 H ARG A 131 25.032 29.214 4.029 1.00 0.00 H ATOM 1099 N SER A 132 22.822 31.600 3.763 1.00 82.05 N ATOM 1100 CA SER A 132 21.561 32.339 3.620 1.00 81.37 C ATOM 1101 C SER A 132 21.003 32.758 4.992 1.00 84.75 C ATOM 1102 O SER A 132 20.090 33.576 5.056 1.00 84.21 O ATOM 1103 CB SER A 132 20.533 31.529 2.834 1.00 82.67 C ATOM 1104 OG SER A 132 19.921 30.524 3.627 1.00 87.94 O ATOM 1105 HG SER A 132 20.614 29.901 3.960 1.00 0.00 H ATOM 1106 H SER A 132 22.808 30.563 3.691 1.00 0.00 H ATOM 1107 N MET A 133 21.549 32.197 6.085 1.00 82.07 N ATOM 1108 CA MET A 133 21.132 32.528 7.443 1.00 82.40 C ATOM 1109 C MET A 133 21.893 33.733 8.003 1.00 91.09 C ATOM 1110 O MET A 133 21.618 34.156 9.128 1.00 92.57 O ATOM 1111 CB MET A 133 21.229 31.314 8.369 1.00 83.44 C ATOM 1112 CG MET A 133 20.113 30.319 8.167 1.00 84.97 C ATOM 1113 SD MET A 133 20.404 28.778 9.077 1.00 89.17 S ATOM 1114 CE MET A 133 21.236 27.870 7.921 1.00 84.67 C ATOM 1115 H MET A 133 22.304 31.494 5.956 1.00 0.00 H ATOM 1116 N SER A 134 22.813 34.314 7.206 1.00 90.22 N ATOM 1117 CA SER A 134 23.589 35.499 7.587 1.00118.50 C ATOM 1118 C SER A 134 22.706 36.748 7.533 1.00143.56 C ATOM 1119 O SER A 134 21.881 36.887 6.627 1.00 97.21 O ATOM 1120 CB SER A 134 24.799 35.673 6.672 1.00125.19 C ATOM 1121 OG SER A 134 24.416 35.937 5.332 1.00133.04 O ATOM 1122 HG SER A 134 23.874 35.182 4.990 1.00 0.00 H ATOM 1123 H SER A 134 22.982 33.898 6.268 1.00 0.00 H TER 1124 SER A 134 HETATM 1125 O HOH 1 15.250 -2.977 6.746 1.00 52.76 O HETATM 1126 O HOH 2 15.146 -0.248 6.976 1.00 50.90 O HETATM 1127 O HOH 3 14.570 -9.846 1.299 1.00 52.98 O HETATM 1128 O HOH 4 10.404 0.103 7.507 1.00 51.50 O HETATM 1129 O HOH 5 24.232 3.189 9.292 1.00 67.02 O HETATM 1130 O HOH 6 15.696 -0.616 10.205 1.00 54.01 O HETATM 1131 O HOH 7 11.645 13.601 -3.729 1.00 71.95 O HETATM 1132 O HOH 8 12.862 0.942 7.749 1.00 54.91 O HETATM 1133 O HOH 9 5.540 7.428 8.246 1.00 74.65 O HETATM 1134 O HOH 10 18.124 20.482 -0.544 1.00 77.70 O HETATM 1135 O HOH 11 24.291 -3.192 -5.214 1.00 59.49 O HETATM 1136 O HOH 12 21.035 -4.000 -6.562 1.00 66.44 O HETATM 1137 O HOH 13 21.991 -0.993 -8.387 1.00 71.39 O HETATM 1138 O HOH 14 21.217 -1.848 13.009 1.00 56.77 O HETATM 1139 O HOH 15 25.898 -5.466 -1.917 1.00 48.06 O HETATM 1140 O HOH 16 23.338 -1.428 9.652 1.00 61.17 O HETATM 1141 O HOH 17 11.895 -8.068 -3.052 1.00 68.05 O HETATM 1142 O HOH 18 22.196 17.976 -5.116 1.00 84.27 O HETATM 1143 O HOH 19 12.594 -1.083 11.774 1.00 70.45 O HETATM 1144 O HOH 20 16.853 -11.207 0.592 1.00 49.56 O HETATM 1145 O HOH 21 5.846 12.744 18.690 1.00 74.82 O HETATM 1146 O HOH 22 7.704 -13.006 5.067 1.00 84.30 O HETATM 1147 O HOH 23 20.641 -11.508 6.283 1.00 66.18 O HETATM 1148 O HOH 24 24.800 35.883 1.496 1.00 80.17 O HETATM 1149 O HOH 25 15.857 -13.578 4.914 1.00 79.65 O HETATM 1150 O HOH 26 14.946 1.233 -7.762 1.00 74.41 O HETATM 1151 O HOH 27 2.628 -0.208 -7.955 1.00 78.44 O HETATM 1152 O HOH 28 17.119 23.898 -3.420 1.00 67.95 O HETATM 1153 O HOH 29 25.278 2.916 12.993 1.00 72.70 O HETATM 1154 O HOH 30 1.059 7.937 20.599 1.00 66.08 O HETATM 1155 C4 UNN A 31 10.616 -3.056 4.765 1.00 0.07 C HETATM 1156 C3 UNN A 31 9.818 -4.183 4.679 1.00 -0.01 C HETATM 1157 C15 UNN A 31 8.327 -4.092 4.659 1.00 -0.06 C HETATM 1158 C14 UNN A 31 7.538 -5.046 3.996 1.00 -0.05 C HETATM 1159 C10 UNN A 31 6.142 -4.956 4.041 1.00 0.08 C HETATM 1160 C18 UNN A 31 5.529 -3.950 4.798 1.00 0.05 C HETATM 1161 C17 UNN A 31 6.307 -3.013 5.493 1.00 0.08 C HETATM 1162 C16 UNN A 31 7.699 -3.102 5.427 1.00 -0.05 C HETATM 1163 H22 UNN A 31 8.305 -2.393 5.980 1.00 0.04 H HETATM 1164 O21 UNN A 31 5.716 -2.005 6.210 1.00 -0.33 O HETATM 1165 C22 UNN A 31 6.403 -1.479 7.353 1.00 0.06 C HETATM 1166 H10 UNN A 31 5.797 -0.683 7.811 1.00 0.06 H HETATM 1167 H11 UNN A 31 7.373 -1.066 7.040 1.00 0.06 H HETATM 1168 H12 UNN A 31 6.566 -2.284 8.085 1.00 0.06 H HETATM 1169 C11 UNN A 31 4.018 -3.872 4.829 1.00 -0.00 C HETATM 1170 N12 UNN A 31 3.527 -2.545 4.417 1.00 0.25 N HETATM 1171 C24 UNN A 31 4.110 -2.077 3.145 1.00 0.00 C HETATM 1172 C13 UNN A 31 2.725 -1.510 2.807 1.00 0.13 C HETATM 1173 C23 UNN A 31 2.251 -2.675 3.686 1.00 0.00 C HETATM 1174 H23 UNN A 31 1.353 -2.463 4.286 1.00 0.08 H HETATM 1175 H24 UNN A 31 2.120 -3.629 3.154 1.00 0.08 H HETATM 1176 O25 UNN A 31 2.384 -1.605 1.421 1.00 -0.38 O HETATM 1177 H25 UNN A 31 2.717 -0.844 0.961 1.00 0.21 H HETATM 1178 H6 UNN A 31 2.504 -0.500 3.183 1.00 0.07 H HETATM 1179 H13 UNN A 31 4.455 -2.878 2.475 1.00 0.08 H HETATM 1180 H14 UNN A 31 4.902 -1.322 3.252 1.00 0.08 H HETATM 1181 H5 UNN A 31 3.548 -1.889 5.182 1.00 0.20 H HETATM 1182 H19 UNN A 31 3.609 -4.630 4.145 1.00 0.09 H HETATM 1183 H20 UNN A 31 3.672 -4.077 5.853 1.00 0.09 H HETATM 1184 O19 UNN A 31 5.368 -5.880 3.398 1.00 -0.33 O HETATM 1185 C20 UNN A 31 5.435 -5.973 1.974 1.00 0.06 C HETATM 1186 H7 UNN A 31 4.753 -6.762 1.626 1.00 0.06 H HETATM 1187 H8 UNN A 31 6.464 -6.218 1.671 1.00 0.06 H HETATM 1188 H9 UNN A 31 5.140 -5.011 1.529 1.00 0.06 H HETATM 1189 H21 UNN A 31 8.011 -5.853 3.449 1.00 0.04 H HETATM 1190 C2 UNN A 31 10.428 -5.464 4.684 1.00 -0.07 C HETATM 1191 C1 UNN A 31 11.779 -5.572 4.824 1.00 0.01 C HETATM 1192 C6 UNN A 31 12.567 -4.394 4.932 1.00 0.21 C HETATM 1193 N5 UNN A 31 11.975 -3.165 4.865 1.00 -0.21 N HETATM 1194 C8 UNN A 31 12.771 -1.936 5.011 1.00 0.06 C HETATM 1195 H2 UNN A 31 12.111 -1.060 4.927 1.00 0.06 H HETATM 1196 H3 UNN A 31 13.534 -1.897 4.220 1.00 0.06 H HETATM 1197 H4 UNN A 31 13.262 -1.932 5.995 1.00 0.06 H HETATM 1198 O7 UNN A 31 13.777 -4.495 5.077 1.00 -0.41 O HETATM 1199 C9 UNN A 31 12.387 -6.952 4.843 1.00 -0.03 C HETATM 1200 H16 UNN A 31 13.478 -6.871 4.962 1.00 0.04 H HETATM 1201 H17 UNN A 31 12.158 -7.466 3.898 1.00 0.04 H HETATM 1202 H18 UNN A 31 11.969 -7.526 5.683 1.00 0.04 H HETATM 1203 H15 UNN A 31 9.818 -6.359 4.576 1.00 0.05 H HETATM 1204 H1 UNN A 31 10.155 -2.069 4.753 1.00 0.12 H CONECT 1 2 8 9 10 CONECT 8 1 CONECT 9 1 CONECT 10 1 CONECT 1155 1156 1193 1204 CONECT 1156 1155 1157 1190 CONECT 1157 1156 1158 1162 CONECT 1158 1157 1159 1189 CONECT 1159 1158 1160 1184 CONECT 1160 1159 1161 1169 CONECT 1161 1160 1162 1164 CONECT 1162 1157 1161 1163 CONECT 1163 1162 CONECT 1164 1161 1165 CONECT 1165 1164 1166 1167 1168 CONECT 1166 1165 CONECT 1167 1165 CONECT 1168 1165 CONECT 1169 1160 1170 1182 1183 CONECT 1170 1169 1171 1173 1181 CONECT 1171 1170 1172 1179 1180 CONECT 1172 1171 1173 1176 1178 CONECT 1173 1170 1172 1174 1175 CONECT 1174 1173 CONECT 1175 1173 CONECT 1176 1172 1177 CONECT 1177 1176 CONECT 1178 1172 CONECT 1179 1171 CONECT 1180 1171 CONECT 1181 1170 CONECT 1182 1169 CONECT 1183 1169 CONECT 1184 1159 1185 CONECT 1185 1184 1186 1187 1188 CONECT 1186 1185 CONECT 1187 1185 CONECT 1188 1185 CONECT 1189 1158 CONECT 1190 1156 1191 1203 CONECT 1191 1190 1192 1199 CONECT 1192 1191 1193 1198 CONECT 1193 1155 1192 1194 CONECT 1194 1193 1195 1196 1197 CONECT 1195 1194 CONECT 1196 1194 CONECT 1197 1194 CONECT 1198 1192 CONECT 1199 1191 1200 1201 1202 CONECT 1200 1199 CONECT 1201 1199 CONECT 1202 1199 CONECT 1203 1190 CONECT 1204 1155 MASTER 0 0 0 0 0 0 0 0 1203 1 54 9 END
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Protein Sequence Similarity
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PDBbind
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PDBbind
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5i7x
RCSB PDB
PDBbind
101aa, >5I7X_1|Chain... at 100%
5i7y
RCSB PDB
PDBbind
101aa, >5I7Y_1|Chain... at 100%
5igm
RCSB PDB
PDBbind
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PDBbind
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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
5f1l
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
human BRD9
Ligand Name
5U2
EC.Number
E.C.-.-.-.-
Resolution
2.3(Å)
Affinity (Kd/Ki/IC50)
IC50=21nM
Release Year
2016
Protein/NA Sequence
Check fasta file
Primary Reference
(2016) J.Med.Chem. Vol. 59: pp. 4462-4475
Ligand Properties
Formula
C
1
9
H
2
5
N
2
O
4
Molecular Weight
345.413
Exact Mass
345.181
No. of atoms
50
No. of bonds
52
Polar Surface Area
65.13
LOGP Value
0.87 (
Computed with XLOGP3
)
1.71 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 6
No. of Rings: 3
Canonical SMILES
COc1cc(cc(c1C[N@@H+]1C[C@@H](C1)O)OC)c1cc(C)c(=O)n(c1)C
InChI String
InChI=1S/C19H24N2O4/c1-12-5-14(8-20(2)19(12)23)13-6-17(24-3)16(18(7-13)25-4)11-21-9-15(22)10-21/h5-8,15,22H,9-11H2,1-4H3/p+1
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):
Q9H8M2
Entrez Gene ID
NCBI Entrez Gene ID:
65980
ASD
Information of known allosteric effects of PDB entries
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