USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 161 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 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 71:sc= 0.145 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 178 N PRO A 12 20.397 1.463 0.044 1.00 0.00 N ATOM 179 CA PRO A 12 21.325 1.871 1.145 1.00 0.00 C ATOM 180 C PRO A 12 22.363 0.790 1.434 1.00 0.00 C ATOM 181 O PRO A 12 23.554 1.072 1.536 1.00 0.00 O ATOM 182 CB PRO A 12 20.423 2.103 2.363 1.00 0.00 C ATOM 183 CG PRO A 12 19.044 2.252 1.821 1.00 0.00 C ATOM 184 CD PRO A 12 19.003 1.438 0.530 1.00 0.00 C ATOM 0 HA PRO A 12 21.893 2.762 0.878 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.482 1.266 3.059 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.727 2.995 2.911 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.304 1.888 2.534 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.813 3.300 1.628 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.663 0.419 0.712 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.320 1.877 -0.197 1.00 0.00 H new ATOM 192 N THR A 13 21.905 -0.451 1.545 1.00 0.00 N ATOM 193 CA THR A 13 22.801 -1.564 1.850 1.00 0.00 C ATOM 194 C THR A 13 23.884 -1.752 0.782 1.00 0.00 C ATOM 195 O THR A 13 24.966 -2.257 1.077 1.00 0.00 O ATOM 196 CB THR A 13 21.992 -2.856 1.982 1.00 0.00 C ATOM 197 OG1 THR A 13 22.872 -3.937 2.258 1.00 0.00 O ATOM 198 CG2 THR A 13 21.241 -3.128 0.677 1.00 0.00 C ATOM 0 H THR A 13 20.926 -0.713 1.430 1.00 0.00 H new ATOM 0 HA THR A 13 23.300 -1.329 2.790 1.00 0.00 H new ATOM 0 HB THR A 13 21.274 -2.753 2.796 1.00 0.00 H new ATOM 0 HG1 THR A 13 22.356 -4.765 2.344 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.666 -4.049 0.773 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.566 -2.299 0.466 1.00 0.00 H new ATOM 0 HG23 THR A 13 21.956 -3.231 -0.139 1.00 0.00 H new ATOM 206 N SER A 14 23.628 -1.297 -0.443 1.00 0.00 N ATOM 207 CA SER A 14 24.526 -1.588 -1.556 1.00 0.00 C ATOM 208 C SER A 14 25.699 -0.623 -1.524 1.00 0.00 C ATOM 209 O SER A 14 26.863 -1.027 -1.533 1.00 0.00 O ATOM 210 CB SER A 14 23.781 -1.454 -2.885 1.00 0.00 C ATOM 211 OG SER A 14 22.704 -2.380 -2.913 1.00 0.00 O ATOM 0 H SER A 14 22.815 -0.732 -0.688 1.00 0.00 H new ATOM 0 HA SER A 14 24.892 -2.610 -1.462 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.405 -0.438 -3.004 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.460 -1.642 -3.717 1.00 0.00 H new ATOM 0 HG SER A 14 22.223 -2.296 -3.763 1.00 0.00 H new ATOM 217 N ILE A 15 25.376 0.659 -1.439 1.00 0.00 N ATOM 218 CA ILE A 15 26.406 1.676 -1.267 1.00 0.00 C ATOM 219 C ILE A 15 27.143 1.454 0.057 1.00 0.00 C ATOM 220 O ILE A 15 28.359 1.622 0.138 1.00 0.00 O ATOM 221 CB ILE A 15 25.783 3.077 -1.316 1.00 0.00 C ATOM 222 CG1 ILE A 15 26.892 4.129 -1.232 1.00 0.00 C ATOM 223 CG2 ILE A 15 24.801 3.271 -0.158 1.00 0.00 C ATOM 224 CD1 ILE A 15 26.338 5.491 -1.657 1.00 0.00 C ATOM 0 H ILE A 15 24.422 1.018 -1.485 1.00 0.00 H new ATOM 0 HA ILE A 15 27.126 1.596 -2.082 1.00 0.00 H new ATOM 0 HB ILE A 15 25.239 3.188 -2.254 1.00 0.00 H new ATOM 0 HG12 ILE A 15 27.279 4.184 -0.215 1.00 0.00 H new ATOM 0 HG13 ILE A 15 27.725 3.847 -1.876 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.370 4.271 -0.210 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.006 2.529 -0.227 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.327 3.152 0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 15 27.128 6.240 -1.597 1.00 0.00 H new ATOM 0 HD12 ILE A 15 25.972 5.431 -2.682 1.00 0.00 H new ATOM 0 HD13 ILE A 15 25.519 5.773 -0.995 1.00 0.00 H new ATOM 236 N LEU A 16 26.407 1.029 1.083 1.00 0.00 N ATOM 237 CA LEU A 16 27.015 0.732 2.373 1.00 0.00 C ATOM 238 C LEU A 16 28.015 -0.414 2.235 1.00 0.00 C ATOM 239 O LEU A 16 29.100 -0.374 2.811 1.00 0.00 O ATOM 240 CB LEU A 16 25.924 0.356 3.381 1.00 0.00 C ATOM 241 CG LEU A 16 26.514 0.293 4.798 1.00 0.00 C ATOM 242 CD1 LEU A 16 25.427 0.623 5.824 1.00 0.00 C ATOM 243 CD2 LEU A 16 27.059 -1.114 5.072 1.00 0.00 C ATOM 0 H LEU A 16 25.398 0.884 1.044 1.00 0.00 H new ATOM 0 HA LEU A 16 27.545 1.616 2.728 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.118 1.089 3.347 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.490 -0.608 3.116 1.00 0.00 H new ATOM 0 HG LEU A 16 27.324 1.018 4.879 1.00 0.00 H new ATOM 0 HD11 LEU A 16 25.849 0.577 6.828 1.00 0.00 H new ATOM 0 HD12 LEU A 16 25.043 1.626 5.637 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.615 -0.099 5.738 1.00 0.00 H new ATOM 0 HD21 LEU A 16 27.476 -1.153 6.078 1.00 0.00 H new ATOM 0 HD22 LEU A 16 26.251 -1.840 4.986 1.00 0.00 H new ATOM 0 HD23 LEU A 16 27.838 -1.350 4.347 1.00 0.00 H new ATOM 255 N LEU A 17 27.668 -1.414 1.431 1.00 0.00 N ATOM 256 CA LEU A 17 28.512 -2.596 1.291 1.00 0.00 C ATOM 257 C LEU A 17 29.866 -2.214 0.706 1.00 0.00 C ATOM 258 O LEU A 17 30.913 -2.642 1.194 1.00 0.00 O ATOM 259 CB LEU A 17 27.828 -3.621 0.383 1.00 0.00 C ATOM 260 CG LEU A 17 28.648 -4.912 0.349 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.532 -5.625 1.698 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.113 -5.825 -0.755 1.00 0.00 C ATOM 0 H LEU A 17 26.816 -1.431 0.871 1.00 0.00 H new ATOM 0 HA LEU A 17 28.665 -3.034 2.277 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.822 -3.828 0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.726 -3.217 -0.624 1.00 0.00 H new ATOM 0 HG LEU A 17 29.693 -4.674 0.151 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.116 -6.545 1.675 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.910 -4.975 2.487 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.487 -5.864 1.895 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.696 -6.745 -0.781 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.068 -6.063 -0.556 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.193 -5.318 -1.717 1.00 0.00 H new ATOM 274 N LEU A 18 29.839 -1.383 -0.328 1.00 0.00 N ATOM 275 CA LEU A 18 31.075 -0.907 -0.939 1.00 0.00 C ATOM 276 C LEU A 18 31.913 -0.162 0.094 1.00 0.00 C ATOM 277 O LEU A 18 33.126 -0.359 0.189 1.00 0.00 O ATOM 278 CB LEU A 18 30.756 0.023 -2.113 1.00 0.00 C ATOM 279 CG LEU A 18 29.900 -0.714 -3.146 1.00 0.00 C ATOM 280 CD1 LEU A 18 29.504 0.254 -4.263 1.00 0.00 C ATOM 281 CD2 LEU A 18 30.698 -1.873 -3.750 1.00 0.00 C ATOM 0 H LEU A 18 28.985 -1.027 -0.758 1.00 0.00 H new ATOM 0 HA LEU A 18 31.639 -1.764 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.228 0.907 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.680 0.369 -2.575 1.00 0.00 H new ATOM 0 HG LEU A 18 29.007 -1.102 -2.657 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.894 -0.270 -4.999 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.933 1.082 -3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 18 30.402 0.641 -4.745 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.084 -2.394 -4.484 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.593 -1.484 -4.236 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.986 -2.567 -2.960 1.00 0.00 H new ATOM 293 N LEU A 19 31.251 0.666 0.897 1.00 0.00 N ATOM 294 CA LEU A 19 31.944 1.398 1.950 1.00 0.00 C ATOM 295 C LEU A 19 32.627 0.426 2.912 1.00 0.00 C ATOM 296 O LEU A 19 33.762 0.644 3.331 1.00 0.00 O ATOM 297 CB LEU A 19 30.951 2.272 2.719 1.00 0.00 C ATOM 298 CG LEU A 19 31.701 3.139 3.732 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.497 4.215 2.992 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.695 3.807 4.672 1.00 0.00 C ATOM 0 H LEU A 19 30.248 0.845 0.840 1.00 0.00 H new ATOM 0 HA LEU A 19 32.702 2.033 1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.396 2.904 2.026 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.222 1.645 3.232 1.00 0.00 H new ATOM 0 HG LEU A 19 32.383 2.516 4.310 1.00 0.00 H new ATOM 0 HD11 LEU A 19 33.031 4.833 3.714 1.00 0.00 H new ATOM 0 HD12 LEU A 19 33.212 3.741 2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 19 31.815 4.839 2.414 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.227 4.425 5.395 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.014 4.431 4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.126 3.041 5.199 1.00 0.00 H new ATOM 312 N ALA A 20 31.941 -0.668 3.229 1.00 0.00 N ATOM 313 CA ALA A 20 32.468 -1.637 4.182 1.00 0.00 C ATOM 314 C ALA A 20 33.767 -2.251 3.670 1.00 0.00 C ATOM 315 O ALA A 20 34.738 -2.381 4.415 1.00 0.00 O ATOM 316 CB ALA A 20 31.440 -2.743 4.423 1.00 0.00 C ATOM 0 H ALA A 20 31.027 -0.904 2.843 1.00 0.00 H new ATOM 0 HA ALA A 20 32.673 -1.118 5.118 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.841 -3.463 5.136 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.524 -2.308 4.823 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.221 -3.248 3.482 1.00 0.00 H new ATOM 322 N CYS A 21 33.790 -2.602 2.390 1.00 0.00 N ATOM 323 CA CYS A 21 34.967 -3.235 1.807 1.00 0.00 C ATOM 324 C CYS A 21 36.177 -2.315 1.922 1.00 0.00 C ATOM 325 O CYS A 21 37.243 -2.724 2.380 1.00 0.00 O ATOM 326 CB CYS A 21 34.709 -3.564 0.336 1.00 0.00 C ATOM 327 SG CYS A 21 33.389 -4.795 0.216 1.00 0.00 S ATOM 0 H CYS A 21 33.016 -2.461 1.741 1.00 0.00 H new ATOM 0 HA CYS A 21 35.171 -4.157 2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.429 -2.661 -0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.619 -3.945 -0.128 1.00 0.00 H new ATOM 0 HG CYS A 21 32.253 -4.245 0.527 1.00 0.00 H new ATOM 333 N ILE A 22 35.991 -1.055 1.545 1.00 0.00 N ATOM 334 CA ILE A 22 37.096 -0.099 1.554 1.00 0.00 C ATOM 335 C ILE A 22 37.682 0.012 2.961 1.00 0.00 C ATOM 336 O ILE A 22 38.897 -0.039 3.152 1.00 0.00 O ATOM 337 CB ILE A 22 36.605 1.274 1.077 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.002 1.143 -0.326 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.777 2.260 1.021 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.350 2.468 -0.729 1.00 0.00 C ATOM 0 H ILE A 22 35.098 -0.673 1.233 1.00 0.00 H new ATOM 0 HA ILE A 22 37.874 -0.451 0.876 1.00 0.00 H new ATOM 0 HB ILE A 22 35.852 1.641 1.775 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.778 0.875 -1.043 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.263 0.342 -0.342 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.419 3.232 0.681 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.215 2.361 2.014 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.532 1.889 0.328 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.921 2.374 -1.727 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.562 2.717 -0.018 1.00 0.00 H new ATOM 0 HD13 ILE A 22 36.101 3.258 -0.730 1.00 0.00 H new ATOM 352 N PHE A 23 36.802 0.127 3.947 1.00 0.00 N ATOM 353 CA PHE A 23 37.239 0.286 5.328 1.00 0.00 C ATOM 354 C PHE A 23 38.097 -0.902 5.749 1.00 0.00 C ATOM 355 O PHE A 23 39.198 -0.738 6.275 1.00 0.00 O ATOM 356 CB PHE A 23 36.018 0.394 6.244 1.00 0.00 C ATOM 357 CG PHE A 23 36.358 0.731 7.677 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.528 2.068 8.059 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.495 -0.290 8.625 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.835 2.383 9.388 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.803 0.025 9.953 1.00 0.00 C ATOM 362 CZ PHE A 23 36.973 1.361 10.335 1.00 0.00 C ATOM 0 H PHE A 23 35.790 0.113 3.819 1.00 0.00 H new ATOM 0 HA PHE A 23 37.834 1.196 5.409 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.347 1.157 5.851 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.474 -0.550 6.222 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.422 2.856 7.328 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.363 -1.321 8.331 1.00 0.00 H new ATOM 0 HE1 PHE A 23 36.965 3.414 9.683 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.910 -0.763 10.684 1.00 0.00 H new ATOM 0 HZ PHE A 23 37.211 1.603 11.360 1.00 0.00 H new ATOM 372 N LEU A 24 37.612 -2.102 5.459 1.00 0.00 N ATOM 373 CA LEU A 24 38.293 -3.315 5.898 1.00 0.00 C ATOM 374 C LEU A 24 39.724 -3.344 5.377 1.00 0.00 C ATOM 375 O LEU A 24 40.653 -3.682 6.107 1.00 0.00 O ATOM 376 CB LEU A 24 37.536 -4.548 5.398 1.00 0.00 C ATOM 377 CG LEU A 24 38.168 -5.814 5.980 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.866 -5.895 7.477 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.585 -7.042 5.277 1.00 0.00 C ATOM 0 H LEU A 24 36.757 -2.262 4.926 1.00 0.00 H new ATOM 0 HA LEU A 24 38.318 -3.323 6.988 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.488 -4.486 5.690 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.561 -4.585 4.309 1.00 0.00 H new ATOM 0 HG LEU A 24 39.247 -5.784 5.829 1.00 0.00 H new ATOM 0 HD11 LEU A 24 38.317 -6.797 7.891 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.279 -5.020 7.979 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.787 -5.926 7.629 1.00 0.00 H new ATOM 0 HD21 LEU A 24 38.034 -7.945 5.690 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.506 -7.071 5.430 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.799 -6.986 4.210 1.00 0.00 H new ATOM 391 N ILE A 25 39.900 -2.956 4.120 1.00 0.00 N ATOM 392 CA ILE A 25 41.227 -2.963 3.512 1.00 0.00 C ATOM 393 C ILE A 25 42.165 -2.010 4.253 1.00 0.00 C ATOM 394 O ILE A 25 43.303 -2.362 4.563 1.00 0.00 O ATOM 395 CB ILE A 25 41.126 -2.571 2.031 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.203 -3.555 1.309 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.509 -2.619 1.370 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.901 -3.037 -0.098 1.00 0.00 C ATOM 0 H ILE A 25 39.151 -2.636 3.507 1.00 0.00 H new ATOM 0 HA ILE A 25 41.639 -3.970 3.584 1.00 0.00 H new ATOM 0 HB ILE A 25 40.729 -1.558 1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 25 40.674 -4.537 1.253 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.276 -3.678 1.869 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.421 -2.339 0.320 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.179 -1.924 1.876 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.912 -3.629 1.443 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.244 -3.739 -0.611 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.412 -2.065 -0.031 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.832 -2.937 -0.657 1.00 0.00 H new ATOM 410 N LYS A 26 41.673 -0.814 4.564 1.00 0.00 N ATOM 411 CA LYS A 26 42.527 0.215 5.149 1.00 0.00 C ATOM 412 C LYS A 26 43.142 -0.268 6.459 1.00 0.00 C ATOM 413 O LYS A 26 44.329 -0.054 6.711 1.00 0.00 O ATOM 414 CB LYS A 26 41.715 1.490 5.391 1.00 0.00 C ATOM 415 CG LYS A 26 42.643 2.610 5.869 1.00 0.00 C ATOM 416 CD LYS A 26 41.818 3.857 6.191 1.00 0.00 C ATOM 417 CE LYS A 26 42.756 5.021 6.516 1.00 0.00 C ATOM 418 NZ LYS A 26 41.972 6.140 7.109 1.00 0.00 N ATOM 0 H LYS A 26 40.702 -0.536 4.423 1.00 0.00 H new ATOM 0 HA LYS A 26 43.335 0.429 4.450 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.209 1.790 4.473 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.941 1.304 6.135 1.00 0.00 H new ATOM 0 HG2 LYS A 26 43.194 2.288 6.753 1.00 0.00 H new ATOM 0 HG3 LYS A 26 43.381 2.838 5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 26 41.183 4.114 5.344 1.00 0.00 H new ATOM 0 HD3 LYS A 26 41.158 3.661 7.036 1.00 0.00 H new ATOM 0 HE2 LYS A 26 43.529 4.696 7.212 1.00 0.00 H new ATOM 0 HE3 LYS A 26 43.263 5.357 5.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.609 6.931 7.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 41.250 6.456 6.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 41.508 5.815 7.981 1.00 0.00 H new ATOM 432 N ILE A 27 42.333 -0.918 7.288 1.00 0.00 N ATOM 433 CA ILE A 27 42.838 -1.459 8.553 1.00 0.00 C ATOM 434 C ILE A 27 43.642 -2.746 8.318 1.00 0.00 C ATOM 435 O ILE A 27 44.604 -3.014 9.038 1.00 0.00 O ATOM 436 CB ILE A 27 41.678 -1.684 9.545 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.048 -0.326 9.900 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.175 -2.346 10.842 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.985 0.041 8.866 1.00 0.00 C ATOM 0 H ILE A 27 41.341 -1.083 7.116 1.00 0.00 H new ATOM 0 HA ILE A 27 43.517 -0.730 8.995 1.00 0.00 H new ATOM 0 HB ILE A 27 40.948 -2.341 9.072 1.00 0.00 H new ATOM 0 HG12 ILE A 27 40.601 -0.371 10.893 1.00 0.00 H new ATOM 0 HG13 ILE A 27 41.818 0.445 9.932 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.335 -2.492 11.521 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.625 -3.311 10.609 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.918 -1.705 11.316 1.00 0.00 H new ATOM 0 HD11 ILE A 27 39.543 1.004 9.124 1.00 0.00 H new ATOM 0 HD12 ILE A 27 40.444 0.105 7.879 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.208 -0.723 8.856 1.00 0.00 H new ATOM 451 N LEU A 28 43.255 -3.537 7.321 1.00 0.00 N ATOM 452 CA LEU A 28 43.912 -4.815 7.069 1.00 0.00 C ATOM 453 C LEU A 28 45.409 -4.621 6.849 1.00 0.00 C ATOM 454 O LEU A 28 46.222 -5.421 7.311 1.00 0.00 O ATOM 455 CB LEU A 28 43.292 -5.484 5.840 1.00 0.00 C ATOM 456 CG LEU A 28 43.878 -6.887 5.663 1.00 0.00 C ATOM 457 CD1 LEU A 28 43.351 -7.804 6.769 1.00 0.00 C ATOM 458 CD2 LEU A 28 43.459 -7.443 4.300 1.00 0.00 C ATOM 0 H LEU A 28 42.494 -3.317 6.678 1.00 0.00 H new ATOM 0 HA LEU A 28 43.770 -5.453 7.942 1.00 0.00 H new ATOM 0 HB2 LEU A 28 42.210 -5.544 5.954 1.00 0.00 H new ATOM 0 HB3 LEU A 28 43.486 -4.884 4.951 1.00 0.00 H new ATOM 0 HG LEU A 28 44.965 -6.837 5.720 1.00 0.00 H new ATOM 0 HD11 LEU A 28 43.768 -8.803 6.643 1.00 0.00 H new ATOM 0 HD12 LEU A 28 43.645 -7.408 7.741 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.264 -7.855 6.712 1.00 0.00 H new ATOM 0 HD21 LEU A 28 43.875 -8.442 4.171 1.00 0.00 H new ATOM 0 HD22 LEU A 28 42.371 -7.493 4.246 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.832 -6.790 3.511 1.00 0.00 H new