USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 134 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 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.829) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 200 N PHE A 14 -22.273 -0.030 -20.407 1.00 0.00 N ATOM 201 CA PHE A 14 -21.407 1.164 -20.192 1.00 0.00 C ATOM 202 C PHE A 14 -20.040 0.855 -19.500 1.00 0.00 C ATOM 203 O PHE A 14 -19.031 1.403 -19.948 1.00 0.00 O ATOM 204 CB PHE A 14 -22.218 2.284 -19.473 1.00 0.00 C ATOM 205 CG PHE A 14 -21.471 3.623 -19.298 1.00 0.00 C ATOM 206 CD1 PHE A 14 -21.270 4.474 -20.393 1.00 0.00 C ATOM 207 CD2 PHE A 14 -20.921 3.964 -18.057 1.00 0.00 C ATOM 208 CE1 PHE A 14 -20.523 5.640 -20.248 1.00 0.00 C ATOM 209 CE2 PHE A 14 -20.176 5.132 -17.914 1.00 0.00 C ATOM 210 CZ PHE A 14 -19.975 5.968 -19.009 1.00 0.00 C ATOM 0 HA PHE A 14 -21.113 1.527 -21.177 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -23.133 2.467 -20.036 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -22.516 1.921 -18.490 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -21.696 4.224 -21.353 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -21.075 3.318 -17.206 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -20.368 6.291 -21.096 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -19.754 5.389 -16.954 1.00 0.00 H new ATOM 0 HZ PHE A 14 -19.394 6.872 -18.898 1.00 0.00 H new ATOM 220 N GLY A 15 -19.993 -0.007 -18.461 1.00 0.00 N ATOM 221 CA GLY A 15 -18.710 -0.509 -17.882 1.00 0.00 C ATOM 222 C GLY A 15 -17.696 -1.148 -18.865 1.00 0.00 C ATOM 223 O GLY A 15 -16.519 -0.781 -18.839 1.00 0.00 O ATOM 0 H GLY A 15 -20.825 -0.375 -18.000 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -18.217 0.323 -17.380 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -18.950 -1.246 -17.116 1.00 0.00 H new ATOM 227 N ASN A 16 -18.165 -2.043 -19.757 1.00 0.00 N ATOM 228 CA ASN A 16 -17.369 -2.538 -20.917 1.00 0.00 C ATOM 229 C ASN A 16 -16.918 -1.457 -21.964 1.00 0.00 C ATOM 230 O ASN A 16 -15.834 -1.609 -22.533 1.00 0.00 O ATOM 231 CB ASN A 16 -18.175 -3.692 -21.583 1.00 0.00 C ATOM 232 CG ASN A 16 -17.384 -4.556 -22.587 1.00 0.00 C ATOM 233 OD1 ASN A 16 -17.404 -4.311 -23.793 1.00 0.00 O ATOM 234 ND2 ASN A 16 -16.673 -5.569 -22.115 1.00 0.00 N ATOM 0 H ASN A 16 -19.100 -2.446 -19.702 1.00 0.00 H new ATOM 0 HA ASN A 16 -16.415 -2.886 -20.522 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -18.564 -4.341 -20.798 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -19.035 -3.263 -22.097 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -16.135 -6.155 -22.753 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -16.664 -5.763 -21.114 1.00 0.00 H new ATOM 241 N THR A 17 -17.712 -0.390 -22.219 1.00 0.00 N ATOM 242 CA THR A 17 -17.367 0.705 -23.165 1.00 0.00 C ATOM 243 C THR A 17 -16.103 1.513 -22.727 1.00 0.00 C ATOM 244 O THR A 17 -15.126 1.505 -23.482 1.00 0.00 O ATOM 245 CB THR A 17 -18.644 1.570 -23.411 1.00 0.00 C ATOM 246 OG1 THR A 17 -19.714 0.761 -23.892 1.00 0.00 O ATOM 247 CG2 THR A 17 -18.454 2.692 -24.437 1.00 0.00 C ATOM 0 H THR A 17 -18.619 -0.261 -21.771 1.00 0.00 H new ATOM 0 HA THR A 17 -17.063 0.282 -24.123 1.00 0.00 H new ATOM 0 HB THR A 17 -18.862 2.015 -22.440 1.00 0.00 H new ATOM 0 HG1 THR A 17 -20.506 1.319 -24.039 1.00 0.00 H new ATOM 0 HG21 THR A 17 -19.387 3.244 -24.549 1.00 0.00 H new ATOM 0 HG22 THR A 17 -17.671 3.369 -24.095 1.00 0.00 H new ATOM 0 HG23 THR A 17 -18.169 2.262 -25.397 1.00 0.00 H new ATOM 255 N LEU A 18 -16.091 2.163 -21.537 1.00 0.00 N ATOM 256 CA LEU A 18 -14.857 2.824 -20.994 1.00 0.00 C ATOM 257 C LEU A 18 -13.714 1.928 -20.405 1.00 0.00 C ATOM 258 O LEU A 18 -12.663 2.445 -20.018 1.00 0.00 O ATOM 259 CB LEU A 18 -15.230 4.042 -20.095 1.00 0.00 C ATOM 260 CG LEU A 18 -15.580 3.814 -18.593 1.00 0.00 C ATOM 261 CD1 LEU A 18 -15.717 5.164 -17.860 1.00 0.00 C ATOM 262 CD2 LEU A 18 -16.854 2.981 -18.367 1.00 0.00 C ATOM 0 H LEU A 18 -16.908 2.249 -20.933 1.00 0.00 H new ATOM 0 HA LEU A 18 -14.352 3.175 -21.894 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -14.395 4.742 -20.132 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -16.084 4.538 -20.557 1.00 0.00 H new ATOM 0 HG LEU A 18 -14.750 3.238 -18.184 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -15.961 4.986 -16.813 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -14.776 5.711 -17.925 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -16.510 5.751 -18.323 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -17.029 2.867 -17.297 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -17.705 3.487 -18.822 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -16.731 1.998 -18.821 1.00 0.00 H new ATOM 274 N GLU A 19 -13.898 0.600 -20.413 1.00 0.00 N ATOM 275 CA GLU A 19 -12.815 -0.402 -20.232 1.00 0.00 C ATOM 276 C GLU A 19 -11.949 -0.560 -21.521 1.00 0.00 C ATOM 277 O GLU A 19 -10.733 -0.366 -21.453 1.00 0.00 O ATOM 278 CB GLU A 19 -13.456 -1.724 -19.742 1.00 0.00 C ATOM 279 CG GLU A 19 -12.489 -2.862 -19.364 1.00 0.00 C ATOM 280 CD GLU A 19 -13.232 -4.151 -18.997 1.00 0.00 C ATOM 281 OE1 GLU A 19 -13.608 -4.912 -19.915 1.00 0.00 O ATOM 282 OE2 GLU A 19 -13.448 -4.405 -17.791 1.00 0.00 O ATOM 0 H GLU A 19 -14.816 0.176 -20.547 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.109 -0.065 -19.473 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -14.075 -1.501 -18.873 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.123 -2.089 -20.523 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -11.816 -3.057 -20.199 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.871 -2.548 -18.523 1.00 0.00 H new ATOM 289 N ASP A 20 -12.573 -0.883 -22.678 1.00 0.00 N ATOM 290 CA ASP A 20 -11.892 -0.918 -24.002 1.00 0.00 C ATOM 291 C ASP A 20 -11.323 0.460 -24.471 1.00 0.00 C ATOM 292 O ASP A 20 -10.164 0.504 -24.887 1.00 0.00 O ATOM 293 CB ASP A 20 -12.865 -1.566 -25.026 1.00 0.00 C ATOM 294 CG ASP A 20 -12.244 -1.911 -26.389 1.00 0.00 C ATOM 295 OD1 ASP A 20 -11.335 -2.769 -26.443 1.00 0.00 O ATOM 296 OD2 ASP A 20 -12.663 -1.321 -27.409 1.00 0.00 O ATOM 0 H ASP A 20 -13.562 -1.127 -22.724 1.00 0.00 H new ATOM 0 HA ASP A 20 -10.993 -1.528 -23.915 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.273 -2.477 -24.589 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -13.703 -0.887 -25.187 1.00 0.00 H new ATOM 301 N LYS A 21 -12.091 1.570 -24.373 1.00 0.00 N ATOM 302 CA LYS A 21 -11.593 2.943 -24.652 1.00 0.00 C ATOM 303 C LYS A 21 -10.340 3.387 -23.832 1.00 0.00 C ATOM 304 O LYS A 21 -9.386 3.879 -24.439 1.00 0.00 O ATOM 305 CB LYS A 21 -12.781 3.938 -24.501 1.00 0.00 C ATOM 306 CG LYS A 21 -12.625 5.284 -25.241 1.00 0.00 C ATOM 307 CD LYS A 21 -12.619 5.218 -26.787 1.00 0.00 C ATOM 308 CE LYS A 21 -13.977 4.979 -27.480 1.00 0.00 C ATOM 309 NZ LYS A 21 -14.410 3.569 -27.473 1.00 0.00 N ATOM 0 H LYS A 21 -13.073 1.542 -24.099 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.219 2.943 -25.676 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.687 3.450 -24.860 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.927 4.142 -23.440 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.436 5.942 -24.930 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.695 5.748 -24.914 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.205 6.153 -27.165 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.939 4.422 -27.090 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.737 5.585 -26.987 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.913 5.325 -28.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.002 3.384 -28.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.575 2.949 -27.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.959 3.379 -26.610 1.00 0.00 H new ATOM 323 N ALA A 22 -10.316 3.174 -22.498 1.00 0.00 N ATOM 324 CA ALA A 22 -9.090 3.360 -21.670 1.00 0.00 C ATOM 325 C ALA A 22 -7.878 2.424 -21.976 1.00 0.00 C ATOM 326 O ALA A 22 -6.739 2.864 -21.811 1.00 0.00 O ATOM 327 CB ALA A 22 -9.476 3.248 -20.187 1.00 0.00 C ATOM 0 H ALA A 22 -11.131 2.872 -21.964 1.00 0.00 H new ATOM 0 HA ALA A 22 -8.721 4.350 -21.936 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.588 3.382 -19.569 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.208 4.018 -19.942 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.906 2.265 -19.996 1.00 0.00 H new ATOM 333 N ARG A 23 -8.100 1.172 -22.435 1.00 0.00 N ATOM 334 CA ARG A 23 -7.023 0.282 -22.957 1.00 0.00 C ATOM 335 C ARG A 23 -6.290 0.840 -24.222 1.00 0.00 C ATOM 336 O ARG A 23 -5.057 0.889 -24.220 1.00 0.00 O ATOM 337 CB ARG A 23 -7.626 -1.134 -23.172 1.00 0.00 C ATOM 338 CG ARG A 23 -6.582 -2.246 -23.406 1.00 0.00 C ATOM 339 CD ARG A 23 -7.232 -3.624 -23.621 1.00 0.00 C ATOM 340 NE ARG A 23 -6.206 -4.679 -23.798 1.00 0.00 N ATOM 341 CZ ARG A 23 -6.480 -5.962 -24.108 1.00 0.00 C ATOM 342 NH1 ARG A 23 -7.709 -6.435 -24.308 1.00 0.00 N ATOM 343 NH2 ARG A 23 -5.467 -6.801 -24.224 1.00 0.00 N ATOM 0 H ARG A 23 -9.026 0.745 -22.457 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.226 0.230 -22.216 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.227 -1.395 -22.301 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.301 -1.101 -24.027 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.975 -1.994 -24.276 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.908 -2.294 -22.550 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.865 -3.868 -22.767 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.879 -3.591 -24.498 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.228 -4.417 -23.677 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.514 -5.813 -24.229 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.845 -7.419 -24.540 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.513 -6.471 -24.080 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.639 -7.779 -24.458 1.00 0.00 H new ATOM 357 N GLU A 24 -7.030 1.285 -25.260 1.00 0.00 N ATOM 358 CA GLU A 24 -6.447 1.999 -26.434 1.00 0.00 C ATOM 359 C GLU A 24 -5.805 3.389 -26.117 1.00 0.00 C ATOM 360 O GLU A 24 -4.762 3.695 -26.699 1.00 0.00 O ATOM 361 CB GLU A 24 -7.493 2.138 -27.579 1.00 0.00 C ATOM 362 CG GLU A 24 -7.842 0.855 -28.371 1.00 0.00 C ATOM 363 CD GLU A 24 -8.876 -0.059 -27.708 1.00 0.00 C ATOM 364 OE1 GLU A 24 -10.089 0.207 -27.854 1.00 0.00 O ATOM 365 OE2 GLU A 24 -8.485 -1.041 -27.040 1.00 0.00 O ATOM 0 H GLU A 24 -8.041 1.165 -25.315 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.621 1.365 -26.756 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.414 2.533 -27.150 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.125 2.883 -28.285 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.213 1.144 -29.354 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.926 0.285 -28.531 1.00 0.00 H new ATOM 372 N LEU A 25 -6.394 4.213 -25.222 1.00 0.00 N ATOM 373 CA LEU A 25 -5.818 5.529 -24.815 1.00 0.00 C ATOM 374 C LEU A 25 -4.514 5.426 -23.964 1.00 0.00 C ATOM 375 O LEU A 25 -3.551 6.129 -24.274 1.00 0.00 O ATOM 376 CB LEU A 25 -6.888 6.389 -24.082 1.00 0.00 C ATOM 377 CG LEU A 25 -8.084 6.908 -24.933 1.00 0.00 C ATOM 378 CD1 LEU A 25 -9.224 7.407 -24.023 1.00 0.00 C ATOM 379 CD2 LEU A 25 -7.680 8.019 -25.924 1.00 0.00 C ATOM 0 H LEU A 25 -7.276 3.993 -24.760 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.522 6.021 -25.742 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.290 5.799 -23.258 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.386 7.251 -23.642 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.431 6.060 -25.523 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.050 7.765 -24.638 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.570 6.589 -23.391 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.859 8.220 -23.396 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.556 8.340 -26.488 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.273 8.867 -25.374 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.926 7.637 -26.612 1.00 0.00 H new ATOM 391 N ILE A 26 -4.467 4.572 -22.921 1.00 0.00 N ATOM 392 CA ILE A 26 -3.269 4.402 -22.039 1.00 0.00 C ATOM 393 C ILE A 26 -2.100 3.677 -22.788 1.00 0.00 C ATOM 394 O ILE A 26 -0.986 4.199 -22.745 1.00 0.00 O ATOM 395 CB ILE A 26 -3.669 3.776 -20.654 1.00 0.00 C ATOM 396 CG1 ILE A 26 -4.619 4.728 -19.859 1.00 0.00 C ATOM 397 CG2 ILE A 26 -2.445 3.418 -19.768 1.00 0.00 C ATOM 398 CD1 ILE A 26 -5.354 4.088 -18.680 1.00 0.00 C ATOM 0 H ILE A 26 -5.252 3.976 -22.658 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.864 5.384 -21.795 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.188 2.847 -20.891 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.034 5.569 -19.487 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.359 5.134 -20.549 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.790 2.990 -18.827 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.819 2.693 -20.288 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.866 4.319 -19.567 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.986 4.833 -18.197 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.973 3.266 -19.040 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.628 3.708 -17.962 1.00 0.00 H new ATOM 410 N SER A 27 -2.327 2.523 -23.461 1.00 0.00 N ATOM 411 CA SER A 27 -1.298 1.863 -24.314 1.00 0.00 C ATOM 412 C SER A 27 -1.254 2.552 -25.713 1.00 0.00 C ATOM 413 O SER A 27 -1.975 2.174 -26.640 1.00 0.00 O ATOM 414 CB SER A 27 -1.575 0.345 -24.407 1.00 0.00 C ATOM 415 OG SER A 27 -1.481 -0.275 -23.128 1.00 0.00 O ATOM 0 H SER A 27 -3.217 2.025 -23.432 1.00 0.00 H new ATOM 0 HA SER A 27 -0.312 1.977 -23.863 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.569 0.179 -24.822 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.862 -0.116 -25.091 1.00 0.00 H new ATOM 0 HG SER A 27 -1.662 -1.234 -23.215 1.00 0.00 H new ATOM 421 N ARG A 28 -0.428 3.614 -25.783 1.00 0.00 N ATOM 422 CA ARG A 28 -0.530 4.756 -26.749 1.00 0.00 C ATOM 423 C ARG A 28 0.151 5.975 -26.041 1.00 0.00 C ATOM 424 O ARG A 28 1.177 6.466 -26.520 1.00 0.00 O ATOM 425 CB ARG A 28 -1.949 5.106 -27.299 1.00 0.00 C ATOM 426 CG ARG A 28 -2.058 6.290 -28.287 1.00 0.00 C ATOM 427 CD ARG A 28 -3.505 6.617 -28.705 1.00 0.00 C ATOM 428 NE ARG A 28 -4.107 5.563 -29.565 1.00 0.00 N ATOM 429 CZ ARG A 28 -5.427 5.321 -29.678 1.00 0.00 C ATOM 430 NH1 ARG A 28 -6.371 6.000 -29.029 1.00 0.00 N ATOM 431 NH2 ARG A 28 -5.809 4.348 -30.484 1.00 0.00 N ATOM 0 H ARG A 28 0.364 3.716 -25.149 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.028 4.458 -27.670 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.347 4.219 -27.791 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.597 5.317 -26.448 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.612 7.174 -27.831 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.474 6.062 -29.179 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.117 6.744 -27.812 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.519 7.567 -29.239 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.472 4.980 -30.110 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.111 6.758 -28.398 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.354 5.762 -29.163 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.112 3.807 -30.997 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.801 4.137 -30.594 1.00 0.00 H new ATOM 445 N ILE A 29 -0.413 6.440 -24.900 1.00 0.00 N ATOM 446 CA ILE A 29 0.169 7.496 -24.022 1.00 0.00 C ATOM 447 C ILE A 29 1.444 6.917 -23.322 1.00 0.00 C ATOM 448 O ILE A 29 2.546 7.135 -23.833 1.00 0.00 O ATOM 449 CB ILE A 29 -0.990 8.099 -23.136 1.00 0.00 C ATOM 450 CG1 ILE A 29 -2.010 8.932 -23.980 1.00 0.00 C ATOM 451 CG2 ILE A 29 -0.500 8.955 -21.944 1.00 0.00 C ATOM 452 CD1 ILE A 29 -3.342 9.282 -23.291 1.00 0.00 C ATOM 0 H ILE A 29 -1.305 6.087 -24.553 1.00 0.00 H new ATOM 0 HA ILE A 29 0.557 8.368 -24.548 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.487 7.221 -22.724 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.526 9.861 -24.281 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.232 8.378 -24.892 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.359 9.330 -21.388 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.118 8.344 -21.287 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.087 9.795 -22.316 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.964 9.860 -23.974 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.861 8.364 -23.015 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.145 9.870 -22.395 1.00 0.00 H new