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 93:sc= 0.00403 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 75:sc= 0.357 USER MOD ----------------------------------------------------------------- ATOM 200 N PHE A 14 -21.982 1.189 -19.972 1.00 0.00 N ATOM 201 CA PHE A 14 -21.397 1.343 -18.610 1.00 0.00 C ATOM 202 C PHE A 14 -19.964 0.721 -18.611 1.00 0.00 C ATOM 203 O PHE A 14 -19.019 1.460 -18.318 1.00 0.00 O ATOM 204 CB PHE A 14 -22.340 0.851 -17.467 1.00 0.00 C ATOM 205 CG PHE A 14 -21.824 1.056 -16.033 1.00 0.00 C ATOM 206 CD1 PHE A 14 -21.930 2.306 -15.413 1.00 0.00 C ATOM 207 CD2 PHE A 14 -21.255 -0.013 -15.329 1.00 0.00 C ATOM 208 CE1 PHE A 14 -21.471 2.486 -14.111 1.00 0.00 C ATOM 209 CE2 PHE A 14 -20.798 0.170 -14.027 1.00 0.00 C ATOM 210 CZ PHE A 14 -20.906 1.418 -13.418 1.00 0.00 C ATOM 0 HA PHE A 14 -21.294 2.402 -18.373 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -23.296 1.365 -17.565 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -22.533 -0.212 -17.614 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -22.370 3.135 -15.947 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -21.171 -0.982 -15.798 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -21.553 3.454 -13.638 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -20.359 -0.657 -13.488 1.00 0.00 H new ATOM 0 HZ PHE A 14 -20.551 1.558 -12.408 1.00 0.00 H new ATOM 220 N GLY A 15 -19.771 -0.576 -18.963 1.00 0.00 N ATOM 221 CA GLY A 15 -18.422 -1.112 -19.310 1.00 0.00 C ATOM 222 C GLY A 15 -17.808 -0.553 -20.622 1.00 0.00 C ATOM 223 O GLY A 15 -16.638 -0.161 -20.625 1.00 0.00 O ATOM 0 H GLY A 15 -20.521 -1.266 -19.015 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -17.740 -0.896 -18.487 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -18.489 -2.197 -19.392 1.00 0.00 H new ATOM 227 N ASN A 16 -18.612 -0.466 -21.702 1.00 0.00 N ATOM 228 CA ASN A 16 -18.287 0.331 -22.917 1.00 0.00 C ATOM 229 C ASN A 16 -17.955 1.848 -22.690 1.00 0.00 C ATOM 230 O ASN A 16 -17.101 2.372 -23.411 1.00 0.00 O ATOM 231 CB ASN A 16 -19.471 0.157 -23.911 1.00 0.00 C ATOM 232 CG ASN A 16 -19.210 0.624 -25.358 1.00 0.00 C ATOM 233 OD1 ASN A 16 -19.513 1.758 -25.726 1.00 0.00 O ATOM 234 ND2 ASN A 16 -18.644 -0.230 -26.198 1.00 0.00 N ATOM 0 H ASN A 16 -19.510 -0.946 -21.762 1.00 0.00 H new ATOM 0 HA ASN A 16 -17.348 -0.060 -23.310 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -19.749 -0.897 -23.934 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -20.330 0.704 -23.522 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -18.455 0.050 -27.160 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -18.397 -1.168 -25.882 1.00 0.00 H new ATOM 241 N THR A 17 -18.601 2.538 -21.719 1.00 0.00 N ATOM 242 CA THR A 17 -18.343 3.966 -21.400 1.00 0.00 C ATOM 243 C THR A 17 -16.870 4.217 -20.944 1.00 0.00 C ATOM 244 O THR A 17 -16.161 4.903 -21.680 1.00 0.00 O ATOM 245 CB THR A 17 -19.440 4.479 -20.419 1.00 0.00 C ATOM 246 OG1 THR A 17 -20.736 4.295 -20.985 1.00 0.00 O ATOM 247 CG2 THR A 17 -19.321 5.970 -20.073 1.00 0.00 C ATOM 0 H THR A 17 -19.321 2.118 -21.131 1.00 0.00 H new ATOM 0 HA THR A 17 -18.427 4.569 -22.304 1.00 0.00 H new ATOM 0 HB THR A 17 -19.295 3.896 -19.509 1.00 0.00 H new ATOM 0 HG1 THR A 17 -21.100 3.433 -20.695 1.00 0.00 H new ATOM 0 HG21 THR A 17 -20.120 6.249 -19.386 1.00 0.00 H new ATOM 0 HG22 THR A 17 -18.356 6.158 -19.603 1.00 0.00 H new ATOM 0 HG23 THR A 17 -19.402 6.563 -20.984 1.00 0.00 H new ATOM 255 N LEU A 18 -16.396 3.653 -19.807 1.00 0.00 N ATOM 256 CA LEU A 18 -14.965 3.792 -19.380 1.00 0.00 C ATOM 257 C LEU A 18 -13.857 2.986 -20.140 1.00 0.00 C ATOM 258 O LEU A 18 -12.673 3.122 -19.818 1.00 0.00 O ATOM 259 CB LEU A 18 -14.835 3.724 -17.829 1.00 0.00 C ATOM 260 CG LEU A 18 -14.764 2.334 -17.133 1.00 0.00 C ATOM 261 CD1 LEU A 18 -14.377 2.499 -15.649 1.00 0.00 C ATOM 262 CD2 LEU A 18 -16.067 1.521 -17.240 1.00 0.00 C ATOM 0 H LEU A 18 -16.969 3.101 -19.169 1.00 0.00 H new ATOM 0 HA LEU A 18 -14.713 4.794 -19.728 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -13.938 4.276 -17.551 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -15.684 4.260 -17.405 1.00 0.00 H new ATOM 0 HG LEU A 18 -13.998 1.770 -17.665 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -14.331 1.519 -15.174 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -13.403 2.983 -15.579 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -15.124 3.112 -15.144 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -15.942 0.565 -16.732 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -16.881 2.076 -16.774 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -16.302 1.346 -18.290 1.00 0.00 H new ATOM 274 N GLU A 19 -14.234 2.214 -21.169 1.00 0.00 N ATOM 275 CA GLU A 19 -13.295 1.621 -22.155 1.00 0.00 C ATOM 276 C GLU A 19 -12.885 2.646 -23.258 1.00 0.00 C ATOM 277 O GLU A 19 -11.690 2.909 -23.411 1.00 0.00 O ATOM 278 CB GLU A 19 -13.893 0.292 -22.689 1.00 0.00 C ATOM 279 CG GLU A 19 -13.029 -0.527 -23.674 1.00 0.00 C ATOM 280 CD GLU A 19 -11.702 -1.033 -23.096 1.00 0.00 C ATOM 281 OE1 GLU A 19 -11.685 -2.119 -22.477 1.00 0.00 O ATOM 282 OE2 GLU A 19 -10.672 -0.342 -23.257 1.00 0.00 O ATOM 0 H GLU A 19 -15.209 1.976 -21.350 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.351 1.371 -21.671 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -14.123 -0.343 -21.833 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.839 0.521 -23.179 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.609 -1.383 -24.019 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.817 0.088 -24.548 1.00 0.00 H new ATOM 289 N ASP A 20 -13.857 3.229 -23.992 1.00 0.00 N ATOM 290 CA ASP A 20 -13.605 4.344 -24.949 1.00 0.00 C ATOM 291 C ASP A 20 -13.157 5.698 -24.301 1.00 0.00 C ATOM 292 O ASP A 20 -12.321 6.387 -24.889 1.00 0.00 O ATOM 293 CB ASP A 20 -14.865 4.503 -25.842 1.00 0.00 C ATOM 294 CG ASP A 20 -14.648 5.345 -27.109 1.00 0.00 C ATOM 295 OD1 ASP A 20 -14.140 4.804 -28.115 1.00 0.00 O ATOM 296 OD2 ASP A 20 -14.981 6.551 -27.097 1.00 0.00 O ATOM 0 H ASP A 20 -14.836 2.947 -23.943 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.737 4.071 -25.549 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -15.214 3.513 -26.135 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -15.659 4.959 -25.250 1.00 0.00 H new ATOM 301 N LYS A 21 -13.688 6.070 -23.116 1.00 0.00 N ATOM 302 CA LYS A 21 -13.234 7.258 -22.336 1.00 0.00 C ATOM 303 C LYS A 21 -11.742 7.199 -21.871 1.00 0.00 C ATOM 304 O LYS A 21 -11.028 8.190 -22.050 1.00 0.00 O ATOM 305 CB LYS A 21 -14.206 7.461 -21.140 1.00 0.00 C ATOM 306 CG LYS A 21 -14.232 8.873 -20.523 1.00 0.00 C ATOM 307 CD LYS A 21 -15.204 8.952 -19.328 1.00 0.00 C ATOM 308 CE LYS A 21 -15.375 10.381 -18.791 1.00 0.00 C ATOM 309 NZ LYS A 21 -16.264 10.414 -17.616 1.00 0.00 N ATOM 0 H LYS A 21 -14.447 5.558 -22.666 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.264 8.120 -23.003 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.214 7.212 -21.471 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.942 6.749 -20.358 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.229 9.146 -20.196 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.528 9.597 -21.282 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -16.177 8.564 -19.631 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.840 8.309 -18.527 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.400 10.789 -18.523 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.783 11.019 -19.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.358 11.393 -17.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -17.201 10.047 -17.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.862 9.825 -16.860 1.00 0.00 H new ATOM 323 N ALA A 22 -11.273 6.059 -21.314 1.00 0.00 N ATOM 324 CA ALA A 22 -9.831 5.827 -21.022 1.00 0.00 C ATOM 325 C ALA A 22 -8.885 5.709 -22.256 1.00 0.00 C ATOM 326 O ALA A 22 -7.763 6.217 -22.192 1.00 0.00 O ATOM 327 CB ALA A 22 -9.706 4.576 -20.136 1.00 0.00 C ATOM 0 H ALA A 22 -11.874 5.277 -21.054 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.486 6.729 -20.516 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.655 4.392 -19.913 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.253 4.733 -19.206 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.122 3.716 -20.661 1.00 0.00 H new ATOM 333 N ARG A 23 -9.326 5.079 -23.367 1.00 0.00 N ATOM 334 CA ARG A 23 -8.594 5.083 -24.668 1.00 0.00 C ATOM 335 C ARG A 23 -8.375 6.507 -25.279 1.00 0.00 C ATOM 336 O ARG A 23 -7.245 6.830 -25.653 1.00 0.00 O ATOM 337 CB ARG A 23 -9.331 4.114 -25.635 1.00 0.00 C ATOM 338 CG ARG A 23 -8.573 3.775 -26.940 1.00 0.00 C ATOM 339 CD ARG A 23 -9.355 2.881 -27.926 1.00 0.00 C ATOM 340 NE ARG A 23 -9.511 1.478 -27.459 1.00 0.00 N ATOM 341 CZ ARG A 23 -10.662 0.926 -27.023 1.00 0.00 C ATOM 342 NH1 ARG A 23 -11.817 1.578 -26.929 1.00 0.00 N ATOM 343 NH2 ARG A 23 -10.640 -0.346 -26.667 1.00 0.00 N ATOM 0 H ARG A 23 -10.199 4.551 -23.395 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.577 4.733 -24.494 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.538 3.185 -25.103 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.294 4.552 -25.898 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.311 4.705 -27.444 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.638 3.277 -26.682 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.342 3.313 -28.091 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.843 2.880 -28.888 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.681 0.885 -27.469 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.871 2.561 -27.196 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.649 1.095 -26.590 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.771 -0.877 -26.727 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.492 -0.797 -26.332 1.00 0.00 H new ATOM 357 N GLU A 24 -9.428 7.350 -25.338 1.00 0.00 N ATOM 358 CA GLU A 24 -9.317 8.794 -25.688 1.00 0.00 C ATOM 359 C GLU A 24 -8.429 9.640 -24.717 1.00 0.00 C ATOM 360 O GLU A 24 -7.634 10.447 -25.203 1.00 0.00 O ATOM 361 CB GLU A 24 -10.756 9.369 -25.828 1.00 0.00 C ATOM 362 CG GLU A 24 -10.832 10.769 -26.475 1.00 0.00 C ATOM 363 CD GLU A 24 -12.263 11.300 -26.578 1.00 0.00 C ATOM 364 OE1 GLU A 24 -12.951 10.996 -27.579 1.00 0.00 O ATOM 365 OE2 GLU A 24 -12.705 12.028 -25.663 1.00 0.00 O ATOM 0 H GLU A 24 -10.385 7.053 -25.145 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.783 8.867 -26.635 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -11.353 8.677 -26.422 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -11.212 9.416 -24.839 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.232 11.467 -25.891 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.393 10.728 -27.472 1.00 0.00 H new ATOM 372 N LEU A 25 -8.529 9.451 -23.381 1.00 0.00 N ATOM 373 CA LEU A 25 -7.630 10.107 -22.387 1.00 0.00 C ATOM 374 C LEU A 25 -6.110 9.797 -22.588 1.00 0.00 C ATOM 375 O LEU A 25 -5.314 10.735 -22.632 1.00 0.00 O ATOM 376 CB LEU A 25 -8.138 9.756 -20.956 1.00 0.00 C ATOM 377 CG LEU A 25 -7.488 10.517 -19.765 1.00 0.00 C ATOM 378 CD1 LEU A 25 -7.854 12.017 -19.739 1.00 0.00 C ATOM 379 CD2 LEU A 25 -7.875 9.860 -18.426 1.00 0.00 C ATOM 0 H LEU A 25 -9.230 8.843 -22.957 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.684 11.185 -22.541 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.213 9.935 -20.925 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.988 8.688 -20.797 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.409 10.451 -19.908 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.371 12.495 -18.886 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.514 12.490 -20.660 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.935 12.126 -19.652 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.411 10.406 -17.605 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.959 9.882 -18.310 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.530 8.826 -18.415 1.00 0.00 H new ATOM 391 N ILE A 26 -5.729 8.515 -22.760 1.00 0.00 N ATOM 392 CA ILE A 26 -4.337 8.091 -23.119 1.00 0.00 C ATOM 393 C ILE A 26 -3.849 8.641 -24.510 1.00 0.00 C ATOM 394 O ILE A 26 -2.665 8.962 -24.627 1.00 0.00 O ATOM 395 CB ILE A 26 -4.206 6.533 -22.957 1.00 0.00 C ATOM 396 CG1 ILE A 26 -4.383 6.100 -21.465 1.00 0.00 C ATOM 397 CG2 ILE A 26 -2.867 5.948 -23.489 1.00 0.00 C ATOM 398 CD1 ILE A 26 -4.711 4.622 -21.251 1.00 0.00 C ATOM 0 H ILE A 26 -6.373 7.731 -22.656 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.644 8.556 -22.418 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.008 6.125 -23.572 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.466 6.334 -20.924 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.177 6.700 -21.021 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.857 4.868 -23.340 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.771 6.168 -24.552 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.034 6.397 -22.949 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.814 4.423 -20.184 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.645 4.380 -21.757 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.908 4.008 -21.659 1.00 0.00 H new ATOM 410 N SER A 27 -4.714 8.763 -25.541 1.00 0.00 N ATOM 411 CA SER A 27 -4.364 9.429 -26.833 1.00 0.00 C ATOM 412 C SER A 27 -3.896 10.917 -26.719 1.00 0.00 C ATOM 413 O SER A 27 -2.868 11.263 -27.309 1.00 0.00 O ATOM 414 CB SER A 27 -5.533 9.293 -27.837 1.00 0.00 C ATOM 415 OG SER A 27 -5.826 7.928 -28.119 1.00 0.00 O ATOM 0 H SER A 27 -5.670 8.408 -25.510 1.00 0.00 H new ATOM 0 HA SER A 27 -3.486 8.897 -27.199 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.420 9.780 -27.432 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.280 9.810 -28.763 1.00 0.00 H new ATOM 0 HG SER A 27 -6.298 7.531 -27.358 1.00 0.00 H new ATOM 421 N ARG A 28 -4.606 11.773 -25.950 1.00 0.00 N ATOM 422 CA ARG A 28 -4.163 13.168 -25.651 1.00 0.00 C ATOM 423 C ARG A 28 -2.940 13.247 -24.678 1.00 0.00 C ATOM 424 O ARG A 28 -1.975 13.952 -24.985 1.00 0.00 O ATOM 425 CB ARG A 28 -5.343 14.038 -25.122 1.00 0.00 C ATOM 426 CG ARG A 28 -6.438 14.459 -26.133 1.00 0.00 C ATOM 427 CD ARG A 28 -7.509 13.389 -26.426 1.00 0.00 C ATOM 428 NE ARG A 28 -8.585 13.883 -27.322 1.00 0.00 N ATOM 429 CZ ARG A 28 -9.761 14.399 -26.908 1.00 0.00 C ATOM 430 NH1 ARG A 28 -10.093 14.571 -25.630 1.00 0.00 N ATOM 431 NH2 ARG A 28 -10.637 14.757 -27.828 1.00 0.00 N ATOM 0 H ARG A 28 -5.497 11.526 -25.519 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.823 13.575 -26.603 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.827 13.491 -24.313 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.922 14.944 -24.687 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.934 15.353 -25.755 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.957 14.735 -27.071 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.033 12.520 -26.881 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.949 13.055 -25.486 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.423 13.828 -28.328 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.439 14.306 -24.893 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.001 14.968 -25.388 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.415 14.640 -28.817 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.536 15.151 -27.550 1.00 0.00 H new ATOM 445 N ILE A 29 -2.978 12.542 -23.525 1.00 0.00 N ATOM 446 CA ILE A 29 -1.915 12.570 -22.479 1.00 0.00 C ATOM 447 C ILE A 29 -0.643 11.822 -22.998 1.00 0.00 C ATOM 448 O ILE A 29 0.335 12.484 -23.354 1.00 0.00 O ATOM 449 CB ILE A 29 -2.552 12.128 -21.100 1.00 0.00 C ATOM 450 CG1 ILE A 29 -3.359 13.251 -20.373 1.00 0.00 C ATOM 451 CG2 ILE A 29 -1.557 11.551 -20.058 1.00 0.00 C ATOM 452 CD1 ILE A 29 -4.582 13.844 -21.089 1.00 0.00 C ATOM 0 H ILE A 29 -3.756 11.927 -23.286 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.527 13.567 -22.272 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.220 11.335 -21.436 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.694 12.854 -19.415 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.671 14.068 -20.156 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.097 11.280 -19.151 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.072 10.666 -20.470 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.803 12.301 -19.821 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.036 14.610 -20.460 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.270 14.289 -22.034 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.309 13.055 -21.282 1.00 0.00 H new