USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 200 N PHE A 14 -24.184 1.896 -23.610 1.00 0.00 N ATOM 201 CA PHE A 14 -23.640 2.878 -22.624 1.00 0.00 C ATOM 202 C PHE A 14 -22.541 2.296 -21.669 1.00 0.00 C ATOM 203 O PHE A 14 -21.542 2.981 -21.436 1.00 0.00 O ATOM 204 CB PHE A 14 -24.822 3.554 -21.866 1.00 0.00 C ATOM 205 CG PHE A 14 -24.433 4.720 -20.934 1.00 0.00 C ATOM 206 CD1 PHE A 14 -24.242 6.006 -21.452 1.00 0.00 C ATOM 207 CD2 PHE A 14 -24.247 4.498 -19.564 1.00 0.00 C ATOM 208 CE1 PHE A 14 -23.872 7.054 -20.612 1.00 0.00 C ATOM 209 CE2 PHE A 14 -23.879 5.548 -18.726 1.00 0.00 C ATOM 210 CZ PHE A 14 -23.692 6.824 -19.250 1.00 0.00 C ATOM 0 HA PHE A 14 -23.099 3.641 -23.183 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -25.538 3.922 -22.600 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -25.333 2.794 -21.275 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -24.382 6.187 -22.508 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -24.389 3.508 -19.155 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -23.725 8.044 -21.017 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -23.739 5.372 -17.670 1.00 0.00 H new ATOM 0 HZ PHE A 14 -23.407 7.637 -18.599 1.00 0.00 H new ATOM 220 N GLY A 15 -22.699 1.058 -21.155 1.00 0.00 N ATOM 221 CA GLY A 15 -21.625 0.351 -20.400 1.00 0.00 C ATOM 222 C GLY A 15 -20.268 0.167 -21.126 1.00 0.00 C ATOM 223 O GLY A 15 -19.226 0.494 -20.553 1.00 0.00 O ATOM 0 H GLY A 15 -23.561 0.520 -21.246 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -21.444 0.897 -19.474 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -21.998 -0.635 -20.121 1.00 0.00 H new ATOM 227 N ASN A 16 -20.299 -0.326 -22.378 1.00 0.00 N ATOM 228 CA ASN A 16 -19.090 -0.482 -23.234 1.00 0.00 C ATOM 229 C ASN A 16 -18.423 0.842 -23.746 1.00 0.00 C ATOM 230 O ASN A 16 -17.203 0.830 -23.940 1.00 0.00 O ATOM 231 CB ASN A 16 -19.462 -1.419 -24.421 1.00 0.00 C ATOM 232 CG ASN A 16 -18.265 -2.004 -25.198 1.00 0.00 C ATOM 233 OD1 ASN A 16 -17.833 -1.457 -26.212 1.00 0.00 O ATOM 234 ND2 ASN A 16 -17.703 -3.114 -24.738 1.00 0.00 N ATOM 0 H ASN A 16 -21.160 -0.630 -22.833 1.00 0.00 H new ATOM 0 HA ASN A 16 -18.316 -0.912 -22.598 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -20.063 -2.243 -24.037 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -20.090 -0.864 -25.118 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -16.905 -3.522 -25.226 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -18.069 -3.560 -23.897 1.00 0.00 H new ATOM 241 N THR A 17 -19.171 1.947 -23.992 1.00 0.00 N ATOM 242 CA THR A 17 -18.615 3.201 -24.592 1.00 0.00 C ATOM 243 C THR A 17 -17.573 3.890 -23.659 1.00 0.00 C ATOM 244 O THR A 17 -16.397 3.881 -24.023 1.00 0.00 O ATOM 245 CB THR A 17 -19.744 4.141 -25.122 1.00 0.00 C ATOM 246 OG1 THR A 17 -20.514 3.457 -26.106 1.00 0.00 O ATOM 247 CG2 THR A 17 -19.242 5.440 -25.788 1.00 0.00 C ATOM 0 H THR A 17 -20.168 2.001 -23.785 1.00 0.00 H new ATOM 0 HA THR A 17 -18.043 2.924 -25.478 1.00 0.00 H new ATOM 0 HB THR A 17 -20.318 4.413 -24.236 1.00 0.00 H new ATOM 0 HG1 THR A 17 -21.223 4.048 -26.436 1.00 0.00 H new ATOM 0 HG21 THR A 17 -20.095 6.029 -26.125 1.00 0.00 H new ATOM 0 HG22 THR A 17 -18.663 6.018 -25.068 1.00 0.00 H new ATOM 0 HG23 THR A 17 -18.613 5.191 -26.642 1.00 0.00 H new ATOM 255 N LEU A 18 -17.961 4.432 -22.483 1.00 0.00 N ATOM 256 CA LEU A 18 -16.982 4.983 -21.486 1.00 0.00 C ATOM 257 C LEU A 18 -16.056 3.992 -20.698 1.00 0.00 C ATOM 258 O LEU A 18 -15.177 4.426 -19.948 1.00 0.00 O ATOM 259 CB LEU A 18 -17.653 6.044 -20.566 1.00 0.00 C ATOM 260 CG LEU A 18 -18.803 5.571 -19.623 1.00 0.00 C ATOM 261 CD1 LEU A 18 -18.774 6.309 -18.270 1.00 0.00 C ATOM 262 CD2 LEU A 18 -20.194 5.742 -20.270 1.00 0.00 C ATOM 0 H LEU A 18 -18.936 4.505 -22.191 1.00 0.00 H new ATOM 0 HA LEU A 18 -16.243 5.459 -22.131 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -16.875 6.489 -19.947 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -18.047 6.837 -21.202 1.00 0.00 H new ATOM 0 HG LEU A 18 -18.630 4.509 -19.450 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -19.590 5.951 -17.643 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -17.823 6.119 -17.772 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -18.888 7.380 -18.437 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -20.962 5.400 -19.577 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -20.359 6.794 -20.505 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -20.244 5.154 -21.186 1.00 0.00 H new ATOM 274 N GLU A 19 -16.206 2.685 -20.943 1.00 0.00 N ATOM 275 CA GLU A 19 -15.211 1.637 -20.594 1.00 0.00 C ATOM 276 C GLU A 19 -14.001 1.635 -21.578 1.00 0.00 C ATOM 277 O GLU A 19 -12.864 1.816 -21.133 1.00 0.00 O ATOM 278 CB GLU A 19 -15.996 0.302 -20.485 1.00 0.00 C ATOM 279 CG GLU A 19 -15.251 -0.998 -20.118 1.00 0.00 C ATOM 280 CD GLU A 19 -14.469 -1.646 -21.267 1.00 0.00 C ATOM 281 OE1 GLU A 19 -15.103 -2.178 -22.206 1.00 0.00 O ATOM 282 OE2 GLU A 19 -13.219 -1.620 -21.240 1.00 0.00 O ATOM 0 H GLU A 19 -17.037 2.308 -21.399 1.00 0.00 H new ATOM 0 HA GLU A 19 -14.730 1.825 -19.634 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -16.782 0.447 -19.744 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -16.488 0.135 -21.443 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -14.559 -0.784 -19.303 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -15.976 -1.719 -19.740 1.00 0.00 H new ATOM 289 N ASP A 20 -14.248 1.462 -22.895 1.00 0.00 N ATOM 290 CA ASP A 20 -13.211 1.609 -23.955 1.00 0.00 C ATOM 291 C ASP A 20 -12.615 3.049 -24.117 1.00 0.00 C ATOM 292 O ASP A 20 -11.422 3.165 -24.404 1.00 0.00 O ATOM 293 CB ASP A 20 -13.814 1.071 -25.281 1.00 0.00 C ATOM 294 CG ASP A 20 -12.793 0.833 -26.406 1.00 0.00 C ATOM 295 OD1 ASP A 20 -12.151 -0.240 -26.422 1.00 0.00 O ATOM 296 OD2 ASP A 20 -12.627 1.722 -27.269 1.00 0.00 O ATOM 0 H ASP A 20 -15.169 1.217 -23.259 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.343 1.024 -23.652 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -14.331 0.134 -25.074 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.565 1.777 -25.635 1.00 0.00 H new ATOM 301 N LYS A 21 -13.417 4.118 -23.925 1.00 0.00 N ATOM 302 CA LYS A 21 -12.936 5.528 -23.899 1.00 0.00 C ATOM 303 C LYS A 21 -11.909 5.828 -22.763 1.00 0.00 C ATOM 304 O LYS A 21 -10.828 6.343 -23.056 1.00 0.00 O ATOM 305 CB LYS A 21 -14.157 6.500 -23.845 1.00 0.00 C ATOM 306 CG LYS A 21 -14.025 7.796 -24.670 1.00 0.00 C ATOM 307 CD LYS A 21 -14.332 7.580 -26.171 1.00 0.00 C ATOM 308 CE LYS A 21 -14.360 8.856 -27.031 1.00 0.00 C ATOM 309 NZ LYS A 21 -15.481 9.761 -26.712 1.00 0.00 N ATOM 0 H LYS A 21 -14.423 4.033 -23.782 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.382 5.691 -24.823 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.040 5.962 -24.189 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.335 6.771 -22.804 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.704 8.548 -24.269 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.014 8.189 -24.563 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.585 6.901 -26.583 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.298 7.082 -26.259 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.421 9.394 -26.898 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.420 8.574 -28.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.438 10.598 -27.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.382 9.265 -26.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.414 10.059 -25.718 1.00 0.00 H new ATOM 323 N ALA A 22 -12.221 5.470 -21.496 1.00 0.00 N ATOM 324 CA ALA A 22 -11.258 5.550 -20.364 1.00 0.00 C ATOM 325 C ALA A 22 -9.977 4.672 -20.482 1.00 0.00 C ATOM 326 O ALA A 22 -8.897 5.147 -20.121 1.00 0.00 O ATOM 327 CB ALA A 22 -12.007 5.228 -19.061 1.00 0.00 C ATOM 0 H ALA A 22 -13.140 5.119 -21.227 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.873 6.570 -20.378 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.315 5.282 -18.221 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -12.811 5.949 -18.916 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.427 4.224 -19.121 1.00 0.00 H new ATOM 333 N ARG A 23 -10.072 3.431 -21.013 1.00 0.00 N ATOM 334 CA ARG A 23 -8.884 2.601 -21.367 1.00 0.00 C ATOM 335 C ARG A 23 -7.973 3.261 -22.449 1.00 0.00 C ATOM 336 O ARG A 23 -6.774 3.400 -22.204 1.00 0.00 O ATOM 337 CB ARG A 23 -9.356 1.161 -21.728 1.00 0.00 C ATOM 338 CG ARG A 23 -8.279 0.049 -21.703 1.00 0.00 C ATOM 339 CD ARG A 23 -7.375 -0.031 -22.951 1.00 0.00 C ATOM 340 NE ARG A 23 -6.368 -1.113 -22.833 1.00 0.00 N ATOM 341 CZ ARG A 23 -5.309 -1.261 -23.654 1.00 0.00 C ATOM 342 NH1 ARG A 23 -5.049 -0.460 -24.687 1.00 0.00 N ATOM 343 NH2 ARG A 23 -4.479 -2.261 -23.422 1.00 0.00 N ATOM 0 H ARG A 23 -10.963 2.975 -21.209 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.231 2.532 -20.497 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.151 0.880 -21.037 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.795 1.187 -22.725 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.647 0.199 -20.828 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.777 -0.912 -21.575 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.990 -0.201 -23.835 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.868 0.923 -23.094 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.484 -1.791 -22.080 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.670 0.322 -24.895 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.229 -0.629 -25.269 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.649 -2.894 -22.640 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.668 -2.401 -24.025 1.00 0.00 H new ATOM 357 N GLU A 24 -8.529 3.708 -23.596 1.00 0.00 N ATOM 358 CA GLU A 24 -7.795 4.523 -24.608 1.00 0.00 C ATOM 359 C GLU A 24 -7.108 5.830 -24.086 1.00 0.00 C ATOM 360 O GLU A 24 -6.018 6.146 -24.566 1.00 0.00 O ATOM 361 CB GLU A 24 -8.770 4.800 -25.794 1.00 0.00 C ATOM 362 CG GLU A 24 -8.185 5.485 -27.052 1.00 0.00 C ATOM 363 CD GLU A 24 -7.078 4.696 -27.760 1.00 0.00 C ATOM 364 OE1 GLU A 24 -7.397 3.771 -28.539 1.00 0.00 O ATOM 365 OE2 GLU A 24 -5.883 4.995 -27.535 1.00 0.00 O ATOM 0 H GLU A 24 -9.498 3.518 -23.853 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.936 3.933 -24.926 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -9.206 3.849 -26.100 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -9.586 5.420 -25.422 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.994 5.663 -27.760 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.791 6.460 -26.767 1.00 0.00 H new ATOM 372 N LEU A 25 -7.706 6.561 -23.117 1.00 0.00 N ATOM 373 CA LEU A 25 -7.063 7.742 -22.482 1.00 0.00 C ATOM 374 C LEU A 25 -5.885 7.334 -21.545 1.00 0.00 C ATOM 375 O LEU A 25 -4.749 7.682 -21.865 1.00 0.00 O ATOM 376 CB LEU A 25 -8.125 8.661 -21.801 1.00 0.00 C ATOM 377 CG LEU A 25 -8.723 9.801 -22.676 1.00 0.00 C ATOM 378 CD1 LEU A 25 -9.555 9.321 -23.883 1.00 0.00 C ATOM 379 CD2 LEU A 25 -9.575 10.757 -21.816 1.00 0.00 C ATOM 0 H LEU A 25 -8.637 6.355 -22.754 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.603 8.343 -23.267 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.945 8.033 -21.452 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.670 9.111 -20.919 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.857 10.319 -23.089 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.930 10.184 -24.433 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.929 8.717 -24.540 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.395 8.722 -23.531 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.984 11.547 -22.446 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.392 10.201 -21.355 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.952 11.199 -21.038 1.00 0.00 H new ATOM 391 N ILE A 26 -6.117 6.608 -20.431 1.00 0.00 N ATOM 392 CA ILE A 26 -5.070 6.314 -19.402 1.00 0.00 C ATOM 393 C ILE A 26 -3.942 5.338 -19.901 1.00 0.00 C ATOM 394 O ILE A 26 -2.783 5.578 -19.561 1.00 0.00 O ATOM 395 CB ILE A 26 -5.771 5.871 -18.057 1.00 0.00 C ATOM 396 CG1 ILE A 26 -6.564 7.016 -17.339 1.00 0.00 C ATOM 397 CG2 ILE A 26 -4.796 5.262 -17.011 1.00 0.00 C ATOM 398 CD1 ILE A 26 -7.972 7.338 -17.862 1.00 0.00 C ATOM 0 H ILE A 26 -7.028 6.206 -20.210 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.516 7.231 -19.202 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.468 5.107 -18.402 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.648 6.757 -16.284 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.967 7.926 -17.397 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.351 4.983 -16.116 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.317 4.378 -17.432 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.035 5.998 -16.751 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.402 8.148 -17.274 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.911 7.641 -18.907 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.603 6.453 -17.777 1.00 0.00 H new ATOM 410 N SER A 27 -4.234 4.269 -20.673 1.00 0.00 N ATOM 411 CA SER A 27 -3.181 3.414 -21.306 1.00 0.00 C ATOM 412 C SER A 27 -2.206 4.148 -22.290 1.00 0.00 C ATOM 413 O SER A 27 -1.007 3.860 -22.278 1.00 0.00 O ATOM 414 CB SER A 27 -3.849 2.191 -21.976 1.00 0.00 C ATOM 415 OG SER A 27 -2.881 1.217 -22.350 1.00 0.00 O ATOM 0 H SER A 27 -5.187 3.970 -20.879 1.00 0.00 H new ATOM 0 HA SER A 27 -2.527 3.098 -20.493 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.570 1.746 -21.290 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.404 2.513 -22.857 1.00 0.00 H new ATOM 0 HG SER A 27 -3.330 0.454 -22.770 1.00 0.00 H new ATOM 421 N ARG A 28 -2.711 5.105 -23.097 1.00 0.00 N ATOM 422 CA ARG A 28 -1.870 6.046 -23.893 1.00 0.00 C ATOM 423 C ARG A 28 -1.121 7.128 -23.037 1.00 0.00 C ATOM 424 O ARG A 28 0.043 7.423 -23.322 1.00 0.00 O ATOM 425 CB ARG A 28 -2.794 6.670 -24.974 1.00 0.00 C ATOM 426 CG ARG A 28 -2.084 7.480 -26.080 1.00 0.00 C ATOM 427 CD ARG A 28 -3.077 7.999 -27.136 1.00 0.00 C ATOM 428 NE ARG A 28 -2.381 8.780 -28.185 1.00 0.00 N ATOM 429 CZ ARG A 28 -2.992 9.338 -29.249 1.00 0.00 C ATOM 430 NH1 ARG A 28 -4.301 9.253 -29.486 1.00 0.00 N ATOM 431 NH2 ARG A 28 -2.250 10.008 -30.110 1.00 0.00 N ATOM 0 H ARG A 28 -3.713 5.253 -23.220 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.051 5.493 -24.353 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.363 5.868 -25.445 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.513 7.322 -24.478 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.557 8.322 -25.632 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.333 6.855 -26.563 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.601 7.158 -27.591 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.831 8.622 -26.655 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.372 8.904 -28.096 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.904 8.741 -28.842 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.700 9.700 -30.312 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.245 10.092 -29.960 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.682 10.442 -30.926 1.00 0.00 H new ATOM 445 N ILE A 29 -1.783 7.703 -22.012 1.00 0.00 N ATOM 446 CA ILE A 29 -1.227 8.751 -21.114 1.00 0.00 C ATOM 447 C ILE A 29 -0.300 8.036 -20.081 1.00 0.00 C ATOM 448 O ILE A 29 0.885 7.848 -20.374 1.00 0.00 O ATOM 449 CB ILE A 29 -2.411 9.655 -20.597 1.00 0.00 C ATOM 450 CG1 ILE A 29 -3.146 10.438 -21.735 1.00 0.00 C ATOM 451 CG2 ILE A 29 -1.953 10.656 -19.515 1.00 0.00 C ATOM 452 CD1 ILE A 29 -4.518 11.031 -21.373 1.00 0.00 C ATOM 0 H ILE A 29 -2.742 7.449 -21.775 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.571 9.479 -21.591 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.119 8.949 -20.163 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.498 11.250 -22.066 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.276 9.767 -22.584 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.803 11.256 -19.191 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.548 10.110 -18.663 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.184 11.310 -19.926 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.930 11.550 -22.239 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.194 10.229 -21.075 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.404 11.735 -20.549 1.00 0.00 H new