USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 THR OG1 : rot 170:sc= -0.41 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -150:sc= -2.41! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -1.27 K(o=-1.3,f=-6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -2.95! C(o=-3!,f=-4.6!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 144:sc= -4.3! (180deg=-5.7!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 130:sc= -0.336 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -137:sc= -0.0146 (180deg=-0.375) USER MOD Single : A 31 THR OG1 : rot 6:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 5 11.975 -3.735 -0.036 1.00 0.00 N ATOM 68 CA ASP A 5 13.145 -3.294 0.763 1.00 0.00 C ATOM 69 C ASP A 5 14.364 -2.813 -0.002 1.00 0.00 C ATOM 70 O ASP A 5 14.545 -3.072 -1.174 1.00 0.00 O ATOM 71 CB ASP A 5 13.622 -4.403 1.614 1.00 0.00 C ATOM 72 CG ASP A 5 14.194 -5.569 0.785 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.429 -6.174 0.050 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.384 -5.783 0.944 1.00 0.00 O ATOM 0 HA ASP A 5 12.749 -2.438 1.309 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.389 -4.033 2.294 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.799 -4.766 2.229 1.00 0.00 H new ATOM 79 N THR A 6 15.147 -2.122 0.769 1.00 0.00 N ATOM 80 CA THR A 6 16.435 -1.531 0.324 1.00 0.00 C ATOM 81 C THR A 6 17.415 -2.648 0.755 1.00 0.00 C ATOM 82 O THR A 6 18.298 -3.100 0.055 1.00 0.00 O ATOM 83 CB THR A 6 16.614 -0.232 1.109 1.00 0.00 C ATOM 84 OG1 THR A 6 16.414 -0.605 2.476 1.00 0.00 O ATOM 85 CG2 THR A 6 15.461 0.743 0.829 1.00 0.00 C ATOM 0 H THR A 6 14.932 -1.933 1.748 1.00 0.00 H new ATOM 0 HA THR A 6 16.547 -1.271 -0.729 1.00 0.00 H new ATOM 0 HB THR A 6 17.574 0.221 0.862 1.00 0.00 H new ATOM 0 HG1 THR A 6 16.670 0.140 3.059 1.00 0.00 H new ATOM 0 HG21 THR A 6 15.613 1.659 1.400 1.00 0.00 H new ATOM 0 HG22 THR A 6 15.434 0.979 -0.235 1.00 0.00 H new ATOM 0 HG23 THR A 6 14.517 0.284 1.123 1.00 0.00 H new ATOM 93 N ILE A 7 17.153 -3.027 1.971 1.00 0.00 N ATOM 94 CA ILE A 7 17.852 -4.076 2.750 1.00 0.00 C ATOM 95 C ILE A 7 16.669 -4.623 3.568 1.00 0.00 C ATOM 96 O ILE A 7 15.818 -3.829 3.929 1.00 0.00 O ATOM 97 CB ILE A 7 18.938 -3.424 3.637 1.00 0.00 C ATOM 98 CG1 ILE A 7 18.339 -2.447 4.642 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.913 -2.626 2.758 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.881 -3.153 5.939 1.00 0.00 C ATOM 0 H ILE A 7 16.398 -2.598 2.506 1.00 0.00 H new ATOM 0 HA ILE A 7 18.382 -4.838 2.179 1.00 0.00 H new ATOM 0 HB ILE A 7 19.441 -4.231 4.169 1.00 0.00 H new ATOM 0 HG12 ILE A 7 19.076 -1.683 4.887 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.489 -1.937 4.188 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.677 -2.168 3.386 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.387 -3.295 2.040 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.368 -1.848 2.224 1.00 0.00 H new ATOM 0 HD11 ILE A 7 17.461 -2.417 6.625 1.00 0.00 H new ATOM 0 HD12 ILE A 7 17.124 -3.899 5.699 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.735 -3.641 6.409 1.00 0.00 H new ATOM 112 N PRO A 8 16.572 -5.896 3.857 1.00 0.00 N ATOM 113 CA PRO A 8 15.450 -6.413 4.644 1.00 0.00 C ATOM 114 C PRO A 8 16.039 -6.658 6.028 1.00 0.00 C ATOM 115 O PRO A 8 16.673 -5.867 6.696 1.00 0.00 O ATOM 116 CB PRO A 8 15.101 -7.614 3.793 1.00 0.00 C ATOM 117 CG PRO A 8 16.487 -8.269 3.515 1.00 0.00 C ATOM 118 CD PRO A 8 17.464 -7.042 3.496 1.00 0.00 C ATOM 0 HA PRO A 8 14.551 -5.826 4.831 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.431 -8.297 4.316 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.601 -7.321 2.869 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.756 -8.987 4.290 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.496 -8.806 2.566 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.277 -7.162 4.212 1.00 0.00 H new ATOM 0 HD3 PRO A 8 17.921 -6.905 2.516 1.00 0.00 H new ATOM 126 N LYS A 9 15.767 -7.868 6.351 1.00 0.00 N ATOM 127 CA LYS A 9 16.151 -8.541 7.594 1.00 0.00 C ATOM 128 C LYS A 9 17.649 -8.313 7.880 1.00 0.00 C ATOM 129 O LYS A 9 18.085 -8.447 9.005 1.00 0.00 O ATOM 130 CB LYS A 9 15.877 -9.994 7.374 1.00 0.00 C ATOM 131 CG LYS A 9 15.949 -10.728 8.726 1.00 0.00 C ATOM 132 CD LYS A 9 15.353 -12.135 8.613 1.00 0.00 C ATOM 133 CE LYS A 9 15.488 -12.819 9.980 1.00 0.00 C ATOM 134 NZ LYS A 9 14.715 -14.093 9.985 1.00 0.00 N ATOM 0 H LYS A 9 15.235 -8.479 5.731 1.00 0.00 H new ATOM 0 HA LYS A 9 15.596 -8.156 8.449 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.893 -10.128 6.925 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.604 -10.413 6.679 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.986 -10.793 9.055 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.409 -10.159 9.483 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.306 -12.082 8.315 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.874 -12.709 7.847 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.538 -13.019 10.195 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.122 -12.158 10.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.809 -14.553 10.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.712 -13.891 9.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.083 -14.726 9.246 1.00 0.00 H new ATOM 148 N SER A 10 18.400 -7.970 6.864 1.00 0.00 N ATOM 149 CA SER A 10 19.864 -7.761 7.127 1.00 0.00 C ATOM 150 C SER A 10 20.106 -6.732 8.211 1.00 0.00 C ATOM 151 O SER A 10 21.121 -6.768 8.879 1.00 0.00 O ATOM 152 CB SER A 10 20.571 -7.330 5.823 1.00 0.00 C ATOM 153 OG SER A 10 19.784 -6.257 5.329 1.00 0.00 O ATOM 0 H SER A 10 18.086 -7.830 5.904 1.00 0.00 H new ATOM 0 HA SER A 10 20.276 -8.707 7.477 1.00 0.00 H new ATOM 0 HB2 SER A 10 21.597 -7.015 6.013 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.617 -8.151 5.107 1.00 0.00 H new ATOM 0 HG SER A 10 19.839 -6.234 4.351 1.00 0.00 H new ATOM 159 N ARG A 11 19.180 -5.831 8.358 1.00 0.00 N ATOM 160 CA ARG A 11 19.310 -4.785 9.397 1.00 0.00 C ATOM 161 C ARG A 11 17.895 -4.675 9.961 1.00 0.00 C ATOM 162 O ARG A 11 17.441 -3.611 10.332 1.00 0.00 O ATOM 163 CB ARG A 11 19.749 -3.488 8.739 1.00 0.00 C ATOM 164 CG ARG A 11 20.968 -3.738 7.813 1.00 0.00 C ATOM 165 CD ARG A 11 21.236 -2.476 6.985 1.00 0.00 C ATOM 166 NE ARG A 11 21.673 -1.371 7.906 1.00 0.00 N ATOM 167 CZ ARG A 11 21.539 -0.118 7.575 1.00 0.00 C ATOM 168 NH1 ARG A 11 21.354 0.200 6.331 1.00 0.00 N ATOM 169 NH2 ARG A 11 21.598 0.763 8.527 1.00 0.00 N ATOM 0 H ARG A 11 18.331 -5.776 7.795 1.00 0.00 H new ATOM 0 HA ARG A 11 20.044 -5.007 10.172 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.925 -3.069 8.161 1.00 0.00 H new ATOM 0 HB3 ARG A 11 20.008 -2.755 9.503 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.846 -3.991 8.407 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.773 -4.585 7.155 1.00 0.00 H new ATOM 0 HD2 ARG A 11 22.006 -2.671 6.239 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.336 -2.182 6.444 1.00 0.00 H new ATOM 0 HE ARG A 11 22.083 -1.607 8.809 1.00 0.00 H new ATOM 0 HH11 ARG A 11 21.314 -0.529 5.619 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.248 1.179 6.065 1.00 0.00 H new ATOM 0 HH21 ARG A 11 21.744 0.463 9.491 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.498 1.755 8.311 1.00 0.00 H new ATOM 183 N CYS A 12 17.241 -5.804 10.004 1.00 0.00 N ATOM 184 CA CYS A 12 15.868 -5.858 10.517 1.00 0.00 C ATOM 185 C CYS A 12 15.623 -7.179 11.207 1.00 0.00 C ATOM 186 O CYS A 12 15.861 -8.240 10.673 1.00 0.00 O ATOM 187 CB CYS A 12 14.886 -5.767 9.420 1.00 0.00 C ATOM 188 SG CYS A 12 14.149 -4.157 9.020 1.00 0.00 S ATOM 0 H CYS A 12 17.619 -6.700 9.697 1.00 0.00 H new ATOM 0 HA CYS A 12 15.751 -5.020 11.204 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.368 -6.140 8.517 1.00 0.00 H new ATOM 0 HB3 CYS A 12 14.071 -6.452 9.652 1.00 0.00 H new ATOM 193 N THR A 13 15.141 -7.046 12.388 1.00 0.00 N ATOM 194 CA THR A 13 14.824 -8.209 13.242 1.00 0.00 C ATOM 195 C THR A 13 13.559 -7.738 13.886 1.00 0.00 C ATOM 196 O THR A 13 13.419 -6.543 14.016 1.00 0.00 O ATOM 197 CB THR A 13 16.022 -8.381 14.176 1.00 0.00 C ATOM 198 OG1 THR A 13 16.125 -7.156 14.898 1.00 0.00 O ATOM 199 CG2 THR A 13 17.268 -8.366 13.261 1.00 0.00 C ATOM 0 H THR A 13 14.943 -6.144 12.820 1.00 0.00 H new ATOM 0 HA THR A 13 14.673 -9.187 12.784 1.00 0.00 H new ATOM 0 HB THR A 13 15.937 -9.267 14.805 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.881 -7.205 15.520 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.166 -8.485 13.867 1.00 0.00 H new ATOM 0 HG22 THR A 13 17.203 -9.184 12.544 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.315 -7.418 12.726 1.00 0.00 H new ATOM 207 N ALA A 14 12.679 -8.619 14.275 1.00 0.00 N ATOM 208 CA ALA A 14 11.391 -8.198 14.918 1.00 0.00 C ATOM 209 C ALA A 14 11.572 -6.958 15.770 1.00 0.00 C ATOM 210 O ALA A 14 10.721 -6.099 15.833 1.00 0.00 O ATOM 211 CB ALA A 14 10.859 -9.350 15.787 1.00 0.00 C ATOM 0 H ALA A 14 12.795 -9.627 14.175 1.00 0.00 H new ATOM 0 HA ALA A 14 10.677 -7.959 14.129 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.923 -9.049 16.257 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.686 -10.227 15.163 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.590 -9.592 16.558 1.00 0.00 H new ATOM 217 N PHE A 15 12.709 -6.908 16.397 1.00 0.00 N ATOM 218 CA PHE A 15 13.020 -5.748 17.269 1.00 0.00 C ATOM 219 C PHE A 15 13.081 -4.484 16.397 1.00 0.00 C ATOM 220 O PHE A 15 12.369 -3.535 16.629 1.00 0.00 O ATOM 221 CB PHE A 15 14.375 -6.009 17.961 1.00 0.00 C ATOM 222 CG PHE A 15 14.688 -4.894 18.974 1.00 0.00 C ATOM 223 CD1 PHE A 15 15.195 -3.680 18.554 1.00 0.00 C ATOM 224 CD2 PHE A 15 14.471 -5.091 20.323 1.00 0.00 C ATOM 225 CE1 PHE A 15 15.482 -2.680 19.460 1.00 0.00 C ATOM 226 CE2 PHE A 15 14.755 -4.093 21.233 1.00 0.00 C ATOM 227 CZ PHE A 15 15.263 -2.885 20.803 1.00 0.00 C ATOM 0 H PHE A 15 13.437 -7.621 16.343 1.00 0.00 H new ATOM 0 HA PHE A 15 12.255 -5.609 18.033 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.351 -6.973 18.469 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.167 -6.062 17.214 1.00 0.00 H new ATOM 0 HD1 PHE A 15 15.369 -3.511 17.502 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.076 -6.034 20.669 1.00 0.00 H new ATOM 0 HE1 PHE A 15 15.878 -1.736 19.115 1.00 0.00 H new ATOM 0 HE2 PHE A 15 14.579 -4.259 22.286 1.00 0.00 H new ATOM 0 HZ PHE A 15 15.487 -2.105 21.516 1.00 0.00 H new ATOM 237 N GLN A 16 13.905 -4.485 15.388 1.00 0.00 N ATOM 238 CA GLN A 16 13.984 -3.248 14.538 1.00 0.00 C ATOM 239 C GLN A 16 12.735 -3.091 13.673 1.00 0.00 C ATOM 240 O GLN A 16 12.320 -1.993 13.356 1.00 0.00 O ATOM 241 CB GLN A 16 15.210 -3.320 13.616 1.00 0.00 C ATOM 242 CG GLN A 16 16.501 -3.648 14.409 1.00 0.00 C ATOM 243 CD GLN A 16 16.892 -2.526 15.396 1.00 0.00 C ATOM 244 OE1 GLN A 16 16.089 -1.961 16.107 1.00 0.00 O ATOM 245 NE2 GLN A 16 18.130 -2.151 15.490 1.00 0.00 N ATOM 0 H GLN A 16 14.512 -5.257 15.114 1.00 0.00 H new ATOM 0 HA GLN A 16 14.064 -2.392 15.209 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.048 -4.081 12.853 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.332 -2.369 13.097 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.359 -4.578 14.959 1.00 0.00 H new ATOM 0 HG3 GLN A 16 17.321 -3.814 13.710 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.843 -2.596 14.912 1.00 0.00 H new ATOM 0 HE22 GLN A 16 18.391 -1.411 16.142 1.00 0.00 H new ATOM 254 N CYS A 17 12.186 -4.221 13.330 1.00 0.00 N ATOM 255 CA CYS A 17 10.962 -4.275 12.479 1.00 0.00 C ATOM 256 C CYS A 17 9.714 -3.792 13.216 1.00 0.00 C ATOM 257 O CYS A 17 8.832 -3.228 12.603 1.00 0.00 O ATOM 258 CB CYS A 17 10.781 -5.729 12.018 1.00 0.00 C ATOM 259 SG CYS A 17 12.216 -6.469 11.196 1.00 0.00 S ATOM 0 H CYS A 17 12.543 -5.134 13.611 1.00 0.00 H new ATOM 0 HA CYS A 17 11.091 -3.604 11.629 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.527 -6.338 12.885 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.931 -5.773 11.337 1.00 0.00 H new ATOM 264 N LYS A 18 9.676 -4.031 14.501 1.00 0.00 N ATOM 265 CA LYS A 18 8.491 -3.595 15.310 1.00 0.00 C ATOM 266 C LYS A 18 8.833 -2.280 16.040 1.00 0.00 C ATOM 267 O LYS A 18 7.978 -1.470 16.322 1.00 0.00 O ATOM 268 CB LYS A 18 8.149 -4.733 16.325 1.00 0.00 C ATOM 269 CG LYS A 18 6.620 -4.828 16.650 1.00 0.00 C ATOM 270 CD LYS A 18 6.061 -3.516 17.225 1.00 0.00 C ATOM 271 CE LYS A 18 4.572 -3.688 17.550 1.00 0.00 C ATOM 272 NZ LYS A 18 4.032 -2.391 18.055 1.00 0.00 N ATOM 0 H LYS A 18 10.409 -4.507 15.027 1.00 0.00 H new ATOM 0 HA LYS A 18 7.625 -3.413 14.673 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.488 -5.687 15.920 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.701 -4.565 17.250 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.074 -5.086 15.743 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.452 -5.635 17.363 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.610 -3.239 18.125 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.196 -2.707 16.508 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.026 -4.002 16.660 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.438 -4.469 18.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.022 -2.499 18.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.548 -2.111 18.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.149 -1.659 17.326 1.00 0.00 H new ATOM 286 N HIS A 19 10.079 -2.077 16.372 1.00 0.00 N ATOM 287 CA HIS A 19 10.485 -0.836 17.070 1.00 0.00 C ATOM 288 C HIS A 19 10.949 0.293 16.149 1.00 0.00 C ATOM 289 O HIS A 19 10.493 1.408 16.321 1.00 0.00 O ATOM 290 CB HIS A 19 11.594 -1.210 18.044 1.00 0.00 C ATOM 291 CG HIS A 19 11.180 -2.311 18.944 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.037 -2.854 18.857 1.00 0.00 N ATOM 293 CD2 HIS A 19 11.829 -2.970 19.965 1.00 0.00 C ATOM 294 CE1 HIS A 19 9.962 -3.769 19.735 1.00 0.00 C ATOM 295 NE2 HIS A 19 11.041 -3.897 20.462 1.00 0.00 N ATOM 0 H HIS A 19 10.839 -2.731 16.184 1.00 0.00 H new ATOM 0 HA HIS A 19 9.606 -0.435 17.574 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.482 -1.509 17.488 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.868 -0.338 18.637 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.832 -2.757 20.305 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.086 -4.386 19.869 1.00 0.00 H new ATOM 0 HE2 HIS A 19 11.225 -4.551 21.223 1.00 0.00 H new ATOM 303 N SER A 20 11.809 0.062 15.191 1.00 0.00 N ATOM 304 CA SER A 20 12.217 1.212 14.351 1.00 0.00 C ATOM 305 C SER A 20 11.237 1.418 13.207 1.00 0.00 C ATOM 306 O SER A 20 11.389 0.842 12.148 1.00 0.00 O ATOM 307 CB SER A 20 13.629 0.921 13.851 1.00 0.00 C ATOM 308 OG SER A 20 14.413 0.973 15.035 1.00 0.00 O ATOM 0 H SER A 20 12.230 -0.839 14.964 1.00 0.00 H new ATOM 0 HA SER A 20 12.211 2.140 14.923 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.692 -0.055 13.370 1.00 0.00 H new ATOM 0 HB3 SER A 20 13.957 1.659 13.119 1.00 0.00 H new ATOM 0 HG SER A 20 15.351 0.794 14.814 1.00 0.00 H new ATOM 314 N MET A 21 10.247 2.236 13.439 1.00 0.00 N ATOM 315 CA MET A 21 9.231 2.514 12.380 1.00 0.00 C ATOM 316 C MET A 21 9.925 2.708 11.051 1.00 0.00 C ATOM 317 O MET A 21 9.645 1.980 10.136 1.00 0.00 O ATOM 318 CB MET A 21 8.428 3.802 12.714 1.00 0.00 C ATOM 319 CG MET A 21 7.659 3.667 14.033 1.00 0.00 C ATOM 320 SD MET A 21 6.452 2.324 14.151 1.00 0.00 S ATOM 321 CE MET A 21 7.603 0.989 14.563 1.00 0.00 C ATOM 0 H MET A 21 10.096 2.727 14.320 1.00 0.00 H new ATOM 0 HA MET A 21 8.547 1.667 12.331 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.110 4.650 12.776 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.729 4.014 11.905 1.00 0.00 H new ATOM 0 HG2 MET A 21 8.385 3.541 14.836 1.00 0.00 H new ATOM 0 HG3 MET A 21 7.139 4.607 14.219 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.127 0.301 15.262 1.00 0.00 H new ATOM 0 HE2 MET A 21 7.877 0.452 13.655 1.00 0.00 H new ATOM 0 HE3 MET A 21 8.499 1.409 15.021 1.00 0.00 H new ATOM 331 N LYS A 22 10.809 3.649 10.956 1.00 0.00 N ATOM 332 CA LYS A 22 11.512 3.871 9.646 1.00 0.00 C ATOM 333 C LYS A 22 12.121 2.600 9.045 1.00 0.00 C ATOM 334 O LYS A 22 12.269 2.481 7.844 1.00 0.00 O ATOM 335 CB LYS A 22 12.623 4.953 9.863 1.00 0.00 C ATOM 336 CG LYS A 22 13.602 4.470 10.972 1.00 0.00 C ATOM 337 CD LYS A 22 14.656 5.551 11.304 1.00 0.00 C ATOM 338 CE LYS A 22 15.577 4.992 12.407 1.00 0.00 C ATOM 339 NZ LYS A 22 16.654 5.975 12.741 1.00 0.00 N ATOM 0 H LYS A 22 11.083 4.276 11.713 1.00 0.00 H new ATOM 0 HA LYS A 22 10.766 4.205 8.925 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.165 5.126 8.933 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.171 5.903 10.149 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.040 4.219 11.872 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.103 3.559 10.645 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.235 5.805 10.416 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.170 6.467 11.640 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.991 4.769 13.299 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.023 4.054 12.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.264 5.582 13.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.223 6.168 11.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.224 6.860 13.078 1.00 0.00 H new ATOM 353 N TYR A 23 12.456 1.660 9.873 1.00 0.00 N ATOM 354 CA TYR A 23 13.053 0.417 9.335 1.00 0.00 C ATOM 355 C TYR A 23 11.940 -0.386 8.696 1.00 0.00 C ATOM 356 O TYR A 23 12.108 -0.885 7.604 1.00 0.00 O ATOM 357 CB TYR A 23 13.743 -0.356 10.501 1.00 0.00 C ATOM 358 CG TYR A 23 15.258 -0.034 10.413 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.755 1.187 10.827 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.151 -0.956 9.901 1.00 0.00 C ATOM 361 CE1 TYR A 23 17.105 1.479 10.730 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.498 -0.660 9.806 1.00 0.00 C ATOM 363 CZ TYR A 23 17.991 0.560 10.218 1.00 0.00 C ATOM 364 OH TYR A 23 19.336 0.870 10.129 1.00 0.00 O ATOM 0 H TYR A 23 12.344 1.697 10.886 1.00 0.00 H new ATOM 0 HA TYR A 23 13.814 0.621 8.582 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.337 -0.047 11.464 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.569 -1.428 10.411 1.00 0.00 H new ATOM 0 HD1 TYR A 23 15.080 1.926 11.233 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.792 -1.920 9.571 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.467 2.441 11.061 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.176 -1.397 9.402 1.00 0.00 H new ATOM 0 HH TYR A 23 19.865 0.146 10.525 1.00 0.00 H new ATOM 374 N ARG A 24 10.818 -0.494 9.340 1.00 0.00 N ATOM 375 CA ARG A 24 9.715 -1.290 8.730 1.00 0.00 C ATOM 376 C ARG A 24 9.051 -0.438 7.601 1.00 0.00 C ATOM 377 O ARG A 24 8.697 -0.915 6.541 1.00 0.00 O ATOM 378 CB ARG A 24 8.769 -1.628 9.944 1.00 0.00 C ATOM 379 CG ARG A 24 7.642 -0.557 10.207 1.00 0.00 C ATOM 380 CD ARG A 24 6.361 -0.994 9.476 1.00 0.00 C ATOM 381 NE ARG A 24 5.888 -2.155 10.266 1.00 0.00 N ATOM 382 CZ ARG A 24 4.778 -2.765 9.977 1.00 0.00 C ATOM 383 NH1 ARG A 24 3.837 -2.138 9.337 1.00 0.00 N ATOM 384 NH2 ARG A 24 4.697 -4.000 10.366 1.00 0.00 N ATOM 0 H ARG A 24 10.614 -0.075 10.247 1.00 0.00 H new ATOM 0 HA ARG A 24 10.020 -2.215 8.241 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.300 -2.595 9.765 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.375 -1.729 10.844 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.453 -0.463 11.276 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.963 0.423 9.853 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.620 -0.195 9.454 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.564 -1.269 8.441 1.00 0.00 H new ATOM 0 HE ARG A 24 6.446 -2.483 11.054 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.969 -1.165 9.061 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.966 -2.619 9.111 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.476 -4.430 10.864 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.854 -4.541 10.173 1.00 0.00 H new ATOM 398 N LEU A 25 8.921 0.823 7.881 1.00 0.00 N ATOM 399 CA LEU A 25 8.316 1.830 6.984 1.00 0.00 C ATOM 400 C LEU A 25 9.264 2.445 5.965 1.00 0.00 C ATOM 401 O LEU A 25 8.893 3.385 5.295 1.00 0.00 O ATOM 402 CB LEU A 25 7.724 2.897 7.893 1.00 0.00 C ATOM 403 CG LEU A 25 6.298 2.493 8.374 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.128 2.827 9.874 1.00 0.00 C ATOM 405 CD2 LEU A 25 5.245 3.310 7.592 1.00 0.00 C ATOM 0 H LEU A 25 9.237 1.220 8.766 1.00 0.00 H new ATOM 0 HA LEU A 25 7.568 1.337 6.363 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.374 3.046 8.755 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.677 3.847 7.361 1.00 0.00 H new ATOM 0 HG LEU A 25 6.166 1.424 8.208 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.128 2.541 10.199 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.870 2.279 10.455 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.266 3.897 10.026 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.246 3.030 7.926 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.403 4.373 7.772 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.342 3.104 6.526 1.00 0.00 H new ATOM 417 N SER A 26 10.466 1.959 5.873 1.00 0.00 N ATOM 418 CA SER A 26 11.384 2.566 4.851 1.00 0.00 C ATOM 419 C SER A 26 12.403 1.560 4.314 1.00 0.00 C ATOM 420 O SER A 26 12.511 1.384 3.115 1.00 0.00 O ATOM 421 CB SER A 26 12.126 3.777 5.487 1.00 0.00 C ATOM 422 OG SER A 26 12.484 4.658 4.424 1.00 0.00 O ATOM 0 H SER A 26 10.851 1.198 6.433 1.00 0.00 H new ATOM 0 HA SER A 26 10.776 2.891 4.007 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.486 4.285 6.208 1.00 0.00 H new ATOM 0 HB3 SER A 26 13.013 3.445 6.026 1.00 0.00 H new ATOM 0 HG SER A 26 12.954 5.437 4.789 1.00 0.00 H new ATOM 428 N PHE A 27 13.126 0.914 5.181 1.00 0.00 N ATOM 429 CA PHE A 27 14.139 -0.076 4.680 1.00 0.00 C ATOM 430 C PHE A 27 13.550 -1.464 4.351 1.00 0.00 C ATOM 431 O PHE A 27 13.739 -1.955 3.259 1.00 0.00 O ATOM 432 CB PHE A 27 15.273 -0.266 5.734 1.00 0.00 C ATOM 433 CG PHE A 27 16.004 1.055 6.098 1.00 0.00 C ATOM 434 CD1 PHE A 27 15.358 2.095 6.746 1.00 0.00 C ATOM 435 CD2 PHE A 27 17.341 1.220 5.782 1.00 0.00 C ATOM 436 CE1 PHE A 27 16.023 3.261 7.069 1.00 0.00 C ATOM 437 CE2 PHE A 27 18.010 2.387 6.103 1.00 0.00 C ATOM 438 CZ PHE A 27 17.351 3.409 6.748 1.00 0.00 C ATOM 0 H PHE A 27 13.069 1.018 6.194 1.00 0.00 H new ATOM 0 HA PHE A 27 14.523 0.347 3.751 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.848 -0.699 6.640 1.00 0.00 H new ATOM 0 HB3 PHE A 27 16.000 -0.981 5.349 1.00 0.00 H new ATOM 0 HD1 PHE A 27 14.314 1.992 7.003 1.00 0.00 H new ATOM 0 HD2 PHE A 27 17.870 0.425 5.277 1.00 0.00 H new ATOM 0 HE1 PHE A 27 15.499 4.058 7.575 1.00 0.00 H new ATOM 0 HE2 PHE A 27 19.053 2.497 5.847 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.874 4.320 7.000 1.00 0.00 H new ATOM 448 N CYS A 28 12.857 -2.050 5.294 1.00 0.00 N ATOM 449 CA CYS A 28 12.220 -3.393 5.171 1.00 0.00 C ATOM 450 C CYS A 28 10.722 -3.465 4.892 1.00 0.00 C ATOM 451 O CYS A 28 10.006 -4.334 5.378 1.00 0.00 O ATOM 452 CB CYS A 28 12.499 -4.073 6.436 1.00 0.00 C ATOM 453 SG CYS A 28 14.217 -3.999 7.004 1.00 0.00 S ATOM 0 H CYS A 28 12.700 -1.618 6.204 1.00 0.00 H new ATOM 0 HA CYS A 28 12.646 -3.848 4.277 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.861 -3.642 7.208 1.00 0.00 H new ATOM 0 HB3 CYS A 28 12.214 -5.120 6.335 1.00 0.00 H new ATOM 458 N ARG A 29 10.284 -2.549 4.094 1.00 0.00 N ATOM 459 CA ARG A 29 8.842 -2.489 3.720 1.00 0.00 C ATOM 460 C ARG A 29 8.495 -3.833 3.032 1.00 0.00 C ATOM 461 O ARG A 29 7.358 -4.179 2.801 1.00 0.00 O ATOM 462 CB ARG A 29 8.659 -1.264 2.788 1.00 0.00 C ATOM 463 CG ARG A 29 9.799 -0.214 2.969 1.00 0.00 C ATOM 464 CD ARG A 29 9.480 1.019 2.164 1.00 0.00 C ATOM 465 NE ARG A 29 8.320 1.668 2.823 1.00 0.00 N ATOM 466 CZ ARG A 29 7.821 2.727 2.278 1.00 0.00 C ATOM 467 NH1 ARG A 29 7.066 2.565 1.240 1.00 0.00 N ATOM 468 NH2 ARG A 29 8.105 3.878 2.793 1.00 0.00 N ATOM 0 H ARG A 29 10.866 -1.824 3.674 1.00 0.00 H new ATOM 0 HA ARG A 29 8.172 -2.363 4.571 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.636 -1.598 1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.697 -0.794 2.993 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.906 0.044 4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.751 -0.636 2.646 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.336 1.694 2.134 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.243 0.758 1.133 1.00 0.00 H new ATOM 0 HE ARG A 29 7.927 1.288 3.684 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.885 1.627 0.882 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.652 3.375 0.779 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.711 3.935 3.612 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.723 4.729 2.381 1.00 0.00 H new ATOM 482 N LYS A 30 9.507 -4.586 2.715 1.00 0.00 N ATOM 483 CA LYS A 30 9.309 -5.906 2.060 1.00 0.00 C ATOM 484 C LYS A 30 8.507 -6.836 2.920 1.00 0.00 C ATOM 485 O LYS A 30 7.759 -7.626 2.376 1.00 0.00 O ATOM 486 CB LYS A 30 10.674 -6.572 1.761 1.00 0.00 C ATOM 487 CG LYS A 30 11.675 -6.508 2.963 1.00 0.00 C ATOM 488 CD LYS A 30 11.606 -7.554 4.084 1.00 0.00 C ATOM 489 CE LYS A 30 11.898 -8.964 3.561 1.00 0.00 C ATOM 490 NZ LYS A 30 12.275 -9.843 4.712 1.00 0.00 N ATOM 0 H LYS A 30 10.482 -4.338 2.885 1.00 0.00 H new ATOM 0 HA LYS A 30 8.767 -5.722 1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.509 -7.615 1.490 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.125 -6.086 0.896 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.682 -6.547 2.547 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.559 -5.529 3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.323 -7.299 4.864 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.617 -7.533 4.541 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.022 -9.366 3.052 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.706 -8.934 2.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.087 -10.435 4.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.530 -9.254 5.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.470 -10.452 4.962 1.00 0.00 H new ATOM 504 N THR A 31 8.655 -6.739 4.216 1.00 0.00 N ATOM 505 CA THR A 31 7.835 -7.702 5.038 1.00 0.00 C ATOM 506 C THR A 31 7.878 -7.339 6.479 1.00 0.00 C ATOM 507 O THR A 31 6.888 -7.433 7.174 1.00 0.00 O ATOM 508 CB THR A 31 8.348 -9.195 4.923 1.00 0.00 C ATOM 509 OG1 THR A 31 7.955 -9.828 3.707 1.00 0.00 O ATOM 510 CG2 THR A 31 7.782 -10.165 5.982 1.00 0.00 C ATOM 0 H THR A 31 9.259 -6.089 4.720 1.00 0.00 H new ATOM 0 HA THR A 31 6.822 -7.633 4.641 1.00 0.00 H new ATOM 0 HB THR A 31 9.423 -9.051 5.028 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.514 -9.174 3.126 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.193 -11.161 5.819 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.057 -9.817 6.978 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.696 -10.202 5.898 1.00 0.00 H new ATOM 518 N CYS A 32 9.039 -6.924 6.894 1.00 0.00 N ATOM 519 CA CYS A 32 9.154 -6.554 8.332 1.00 0.00 C ATOM 520 C CYS A 32 8.253 -5.392 8.612 1.00 0.00 C ATOM 521 O CYS A 32 7.708 -5.277 9.696 1.00 0.00 O ATOM 522 CB CYS A 32 10.589 -6.186 8.634 1.00 0.00 C ATOM 523 SG CYS A 32 11.526 -7.433 9.554 1.00 0.00 S ATOM 0 H CYS A 32 9.883 -6.827 6.329 1.00 0.00 H new ATOM 0 HA CYS A 32 8.860 -7.394 8.962 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.103 -5.989 7.693 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.597 -5.256 9.202 1.00 0.00 H new ATOM 528 N GLY A 33 8.139 -4.588 7.589 1.00 0.00 N ATOM 529 CA GLY A 33 7.289 -3.401 7.752 1.00 0.00 C ATOM 530 C GLY A 33 6.167 -3.166 6.780 1.00 0.00 C ATOM 531 O GLY A 33 5.082 -2.810 7.176 1.00 0.00 O ATOM 0 H GLY A 33 8.586 -4.705 6.680 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.855 -3.442 8.751 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.938 -2.526 7.723 1.00 0.00 H new