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= -0.19 X(o=-0.19,f=-0.21) 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 -92:sc= 0.72 USER MOD ----------------------------------------------------------------- ATOM 200 N PHE A 14 -24.934 4.049 -17.685 1.00 0.00 N ATOM 201 CA PHE A 14 -23.720 3.922 -16.826 1.00 0.00 C ATOM 202 C PHE A 14 -22.664 2.881 -17.318 1.00 0.00 C ATOM 203 O PHE A 14 -21.467 3.139 -17.172 1.00 0.00 O ATOM 204 CB PHE A 14 -24.118 3.669 -15.342 1.00 0.00 C ATOM 205 CG PHE A 14 -24.991 4.755 -14.680 1.00 0.00 C ATOM 206 CD1 PHE A 14 -24.442 5.996 -14.339 1.00 0.00 C ATOM 207 CD2 PHE A 14 -26.353 4.522 -14.452 1.00 0.00 C ATOM 208 CE1 PHE A 14 -25.245 6.992 -13.791 1.00 0.00 C ATOM 209 CE2 PHE A 14 -27.154 5.520 -13.903 1.00 0.00 C ATOM 210 CZ PHE A 14 -26.601 6.754 -13.576 1.00 0.00 C ATOM 0 HA PHE A 14 -23.212 4.883 -16.907 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -24.650 2.720 -15.286 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -23.206 3.558 -14.756 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -23.391 6.182 -14.502 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -26.784 3.564 -14.703 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -24.817 7.949 -13.532 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -28.204 5.336 -13.731 1.00 0.00 H new ATOM 0 HZ PHE A 14 -27.224 7.529 -13.155 1.00 0.00 H new ATOM 220 N GLY A 15 -23.072 1.749 -17.930 1.00 0.00 N ATOM 221 CA GLY A 15 -22.147 0.894 -18.722 1.00 0.00 C ATOM 222 C GLY A 15 -21.672 1.443 -20.094 1.00 0.00 C ATOM 223 O GLY A 15 -20.597 1.040 -20.540 1.00 0.00 O ATOM 0 H GLY A 15 -24.031 1.403 -17.894 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -21.265 0.697 -18.113 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -22.637 -0.065 -18.893 1.00 0.00 H new ATOM 227 N ASN A 16 -22.410 2.381 -20.729 1.00 0.00 N ATOM 228 CA ASN A 16 -21.836 3.331 -21.720 1.00 0.00 C ATOM 229 C ASN A 16 -21.155 4.537 -20.959 1.00 0.00 C ATOM 230 O ASN A 16 -20.697 4.366 -19.824 1.00 0.00 O ATOM 231 CB ASN A 16 -22.988 3.679 -22.716 1.00 0.00 C ATOM 232 CG ASN A 16 -22.529 4.257 -24.072 1.00 0.00 C ATOM 233 OD1 ASN A 16 -21.693 3.679 -24.768 1.00 0.00 O ATOM 234 ND2 ASN A 16 -23.073 5.392 -24.480 1.00 0.00 N ATOM 0 H ASN A 16 -23.411 2.504 -20.574 1.00 0.00 H new ATOM 0 HA ASN A 16 -21.022 2.923 -22.319 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -23.571 2.777 -22.902 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -23.655 4.398 -22.239 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -22.801 5.795 -25.377 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -23.765 5.864 -23.898 1.00 0.00 H new ATOM 241 N THR A 17 -21.070 5.748 -21.559 1.00 0.00 N ATOM 242 CA THR A 17 -20.656 7.006 -20.882 1.00 0.00 C ATOM 243 C THR A 17 -19.153 7.023 -20.446 1.00 0.00 C ATOM 244 O THR A 17 -18.312 7.465 -21.234 1.00 0.00 O ATOM 245 CB THR A 17 -21.759 7.530 -19.905 1.00 0.00 C ATOM 246 OG1 THR A 17 -23.018 7.597 -20.575 1.00 0.00 O ATOM 247 CG2 THR A 17 -21.475 8.940 -19.391 1.00 0.00 C ATOM 0 H THR A 17 -21.291 5.883 -22.546 1.00 0.00 H new ATOM 0 HA THR A 17 -20.618 7.817 -21.609 1.00 0.00 H new ATOM 0 HB THR A 17 -21.769 6.830 -19.070 1.00 0.00 H new ATOM 0 HG1 THR A 17 -23.702 7.925 -19.954 1.00 0.00 H new ATOM 0 HG21 THR A 17 -22.274 9.250 -18.718 1.00 0.00 H new ATOM 0 HG22 THR A 17 -20.526 8.948 -18.855 1.00 0.00 H new ATOM 0 HG23 THR A 17 -21.422 9.630 -20.233 1.00 0.00 H new ATOM 255 N LEU A 18 -18.808 6.515 -19.243 1.00 0.00 N ATOM 256 CA LEU A 18 -17.393 6.246 -18.840 1.00 0.00 C ATOM 257 C LEU A 18 -16.620 5.062 -19.518 1.00 0.00 C ATOM 258 O LEU A 18 -15.418 4.894 -19.294 1.00 0.00 O ATOM 259 CB LEU A 18 -17.275 6.216 -17.286 1.00 0.00 C ATOM 260 CG LEU A 18 -18.001 5.067 -16.516 1.00 0.00 C ATOM 261 CD1 LEU A 18 -17.265 4.718 -15.208 1.00 0.00 C ATOM 262 CD2 LEU A 18 -19.476 5.395 -16.193 1.00 0.00 C ATOM 0 H LEU A 18 -19.490 6.278 -18.522 1.00 0.00 H new ATOM 0 HA LEU A 18 -16.854 7.095 -19.261 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -16.216 6.170 -17.033 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -17.653 7.164 -16.904 1.00 0.00 H new ATOM 0 HG LEU A 18 -17.987 4.209 -17.188 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -17.795 3.915 -14.695 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -16.250 4.394 -15.437 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -17.229 5.597 -14.565 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -19.926 4.559 -15.658 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -19.522 6.290 -15.572 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -20.022 5.568 -17.121 1.00 0.00 H new ATOM 274 N GLU A 19 -17.303 4.303 -20.382 1.00 0.00 N ATOM 275 CA GLU A 19 -16.692 3.334 -21.327 1.00 0.00 C ATOM 276 C GLU A 19 -16.026 4.045 -22.545 1.00 0.00 C ATOM 277 O GLU A 19 -14.825 3.860 -22.759 1.00 0.00 O ATOM 278 CB GLU A 19 -17.790 2.313 -21.712 1.00 0.00 C ATOM 279 CG GLU A 19 -17.349 1.110 -22.568 1.00 0.00 C ATOM 280 CD GLU A 19 -18.520 0.184 -22.916 1.00 0.00 C ATOM 281 OE1 GLU A 19 -19.316 0.527 -23.819 1.00 0.00 O ATOM 282 OE2 GLU A 19 -18.655 -0.886 -22.282 1.00 0.00 O ATOM 0 H GLU A 19 -18.320 4.339 -20.453 1.00 0.00 H new ATOM 0 HA GLU A 19 -15.866 2.799 -20.859 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -18.236 1.931 -20.794 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -18.574 2.844 -22.251 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -16.888 1.471 -23.488 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -16.588 0.544 -22.031 1.00 0.00 H new ATOM 289 N ASP A 20 -16.788 4.866 -23.306 1.00 0.00 N ATOM 290 CA ASP A 20 -16.244 5.719 -24.400 1.00 0.00 C ATOM 291 C ASP A 20 -15.198 6.791 -23.947 1.00 0.00 C ATOM 292 O ASP A 20 -14.180 6.950 -24.626 1.00 0.00 O ATOM 293 CB ASP A 20 -17.439 6.334 -25.180 1.00 0.00 C ATOM 294 CG ASP A 20 -17.063 6.980 -26.522 1.00 0.00 C ATOM 295 OD1 ASP A 20 -16.940 6.250 -27.531 1.00 0.00 O ATOM 296 OD2 ASP A 20 -16.882 8.217 -26.569 1.00 0.00 O ATOM 0 H ASP A 20 -17.796 4.959 -23.182 1.00 0.00 H new ATOM 0 HA ASP A 20 -15.657 5.078 -25.058 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -18.177 5.553 -25.362 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -17.918 7.085 -24.552 1.00 0.00 H new ATOM 301 N LYS A 21 -15.421 7.488 -22.813 1.00 0.00 N ATOM 302 CA LYS A 21 -14.426 8.391 -22.179 1.00 0.00 C ATOM 303 C LYS A 21 -13.051 7.743 -21.818 1.00 0.00 C ATOM 304 O LYS A 21 -12.020 8.340 -22.129 1.00 0.00 O ATOM 305 CB LYS A 21 -15.142 8.975 -20.936 1.00 0.00 C ATOM 306 CG LYS A 21 -14.521 10.251 -20.341 1.00 0.00 C ATOM 307 CD LYS A 21 -15.377 10.820 -19.194 1.00 0.00 C ATOM 308 CE LYS A 21 -15.246 10.058 -17.860 1.00 0.00 C ATOM 309 NZ LYS A 21 -16.077 10.669 -16.808 1.00 0.00 N ATOM 0 H LYS A 21 -16.304 7.442 -22.304 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.128 9.155 -22.897 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -16.177 9.188 -21.204 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -15.165 8.209 -20.161 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.519 10.030 -19.972 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.415 11.003 -21.123 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.099 11.861 -19.032 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -16.423 10.814 -19.500 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.542 9.019 -18.002 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.203 10.051 -17.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.967 10.133 -15.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.777 11.653 -16.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.075 10.652 -17.100 1.00 0.00 H new ATOM 323 N ALA A 22 -13.026 6.545 -21.193 1.00 0.00 N ATOM 324 CA ALA A 22 -11.767 5.830 -20.849 1.00 0.00 C ATOM 325 C ALA A 22 -10.900 5.363 -22.054 1.00 0.00 C ATOM 326 O ALA A 22 -9.703 5.659 -22.068 1.00 0.00 O ATOM 327 CB ALA A 22 -12.105 4.653 -19.923 1.00 0.00 C ATOM 0 H ALA A 22 -13.870 6.045 -20.912 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.132 6.561 -20.348 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.190 4.120 -19.663 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -12.577 5.028 -19.015 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.788 3.974 -20.433 1.00 0.00 H new ATOM 333 N ARG A 23 -11.483 4.688 -23.069 1.00 0.00 N ATOM 334 CA ARG A 23 -10.779 4.387 -24.354 1.00 0.00 C ATOM 335 C ARG A 23 -10.237 5.620 -25.150 1.00 0.00 C ATOM 336 O ARG A 23 -9.125 5.548 -25.679 1.00 0.00 O ATOM 337 CB ARG A 23 -11.598 3.408 -25.229 1.00 0.00 C ATOM 338 CG ARG A 23 -12.946 3.924 -25.780 1.00 0.00 C ATOM 339 CD ARG A 23 -13.804 2.837 -26.439 1.00 0.00 C ATOM 340 NE ARG A 23 -13.308 2.452 -27.784 1.00 0.00 N ATOM 341 CZ ARG A 23 -13.893 1.532 -28.576 1.00 0.00 C ATOM 342 NH1 ARG A 23 -14.993 0.856 -28.246 1.00 0.00 N ATOM 343 NH2 ARG A 23 -13.343 1.286 -29.751 1.00 0.00 N ATOM 0 H ARG A 23 -12.440 4.337 -23.032 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.860 3.885 -24.051 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.978 3.109 -26.074 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -11.793 2.510 -24.642 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -13.512 4.375 -24.965 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -12.752 4.712 -26.508 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -13.823 1.956 -25.797 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -14.831 3.192 -26.523 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.468 2.915 -28.132 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -15.443 1.023 -27.346 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.385 0.172 -28.893 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.501 1.786 -30.035 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.760 0.595 -30.375 1.00 0.00 H new ATOM 357 N GLU A 24 -10.986 6.742 -25.186 1.00 0.00 N ATOM 358 CA GLU A 24 -10.501 8.053 -25.698 1.00 0.00 C ATOM 359 C GLU A 24 -9.316 8.683 -24.889 1.00 0.00 C ATOM 360 O GLU A 24 -8.371 9.174 -25.515 1.00 0.00 O ATOM 361 CB GLU A 24 -11.737 8.996 -25.773 1.00 0.00 C ATOM 362 CG GLU A 24 -11.511 10.338 -26.500 1.00 0.00 C ATOM 363 CD GLU A 24 -12.767 11.211 -26.502 1.00 0.00 C ATOM 364 OE1 GLU A 24 -12.964 11.988 -25.541 1.00 0.00 O ATOM 365 OE2 GLU A 24 -13.566 11.123 -27.461 1.00 0.00 O ATOM 0 H GLU A 24 -11.952 6.770 -24.860 1.00 0.00 H new ATOM 0 HA GLU A 24 -10.060 7.899 -26.683 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -12.547 8.465 -26.273 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -12.073 9.206 -24.758 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.696 10.878 -26.018 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.202 10.146 -27.528 1.00 0.00 H new ATOM 372 N LEU A 25 -9.363 8.685 -23.538 1.00 0.00 N ATOM 373 CA LEU A 25 -8.299 9.287 -22.682 1.00 0.00 C ATOM 374 C LEU A 25 -6.968 8.479 -22.665 1.00 0.00 C ATOM 375 O LEU A 25 -5.916 9.082 -22.879 1.00 0.00 O ATOM 376 CB LEU A 25 -8.849 9.579 -21.251 1.00 0.00 C ATOM 377 CG LEU A 25 -9.424 11.006 -21.004 1.00 0.00 C ATOM 378 CD1 LEU A 25 -10.642 11.378 -21.875 1.00 0.00 C ATOM 379 CD2 LEU A 25 -9.778 11.197 -19.516 1.00 0.00 C ATOM 0 H LEU A 25 -10.131 8.274 -23.007 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.027 10.238 -23.140 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.632 8.853 -21.032 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.045 9.407 -20.535 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.624 11.684 -21.302 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.969 12.388 -21.630 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.364 11.332 -22.928 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.454 10.677 -21.683 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.178 12.199 -19.363 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.525 10.459 -19.222 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.882 11.067 -18.909 1.00 0.00 H new ATOM 391 N ILE A 26 -6.991 7.145 -22.450 1.00 0.00 N ATOM 392 CA ILE A 26 -5.776 6.276 -22.509 1.00 0.00 C ATOM 393 C ILE A 26 -5.113 6.265 -23.935 1.00 0.00 C ATOM 394 O ILE A 26 -3.892 6.411 -23.994 1.00 0.00 O ATOM 395 CB ILE A 26 -6.101 4.866 -21.880 1.00 0.00 C ATOM 396 CG1 ILE A 26 -6.185 4.859 -20.317 1.00 0.00 C ATOM 397 CG2 ILE A 26 -5.090 3.749 -22.262 1.00 0.00 C ATOM 398 CD1 ILE A 26 -7.299 5.666 -19.630 1.00 0.00 C ATOM 0 H ILE A 26 -7.846 6.634 -22.231 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.986 6.699 -21.889 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.080 4.658 -22.312 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.284 3.822 -19.997 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.231 5.221 -19.934 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.386 2.813 -21.789 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.081 3.621 -23.344 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.093 4.028 -21.921 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.215 5.554 -18.549 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.202 6.719 -19.895 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.271 5.298 -19.959 1.00 0.00 H new ATOM 410 N SER A 27 -5.868 6.134 -25.050 1.00 0.00 N ATOM 411 CA SER A 27 -5.312 6.298 -26.431 1.00 0.00 C ATOM 412 C SER A 27 -4.599 7.654 -26.755 1.00 0.00 C ATOM 413 O SER A 27 -3.561 7.644 -27.425 1.00 0.00 O ATOM 414 CB SER A 27 -6.393 5.969 -27.486 1.00 0.00 C ATOM 415 OG SER A 27 -7.434 6.943 -27.517 1.00 0.00 O ATOM 0 H SER A 27 -6.864 5.915 -25.030 1.00 0.00 H new ATOM 0 HA SER A 27 -4.496 5.577 -26.474 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.929 5.905 -28.470 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.821 4.990 -27.271 1.00 0.00 H new ATOM 0 HG SER A 27 -8.157 6.668 -26.916 1.00 0.00 H new ATOM 421 N ARG A 28 -5.127 8.793 -26.260 1.00 0.00 N ATOM 422 CA ARG A 28 -4.442 10.116 -26.312 1.00 0.00 C ATOM 423 C ARG A 28 -3.137 10.197 -25.450 1.00 0.00 C ATOM 424 O ARG A 28 -2.106 10.648 -25.957 1.00 0.00 O ATOM 425 CB ARG A 28 -5.494 11.196 -25.932 1.00 0.00 C ATOM 426 CG ARG A 28 -5.046 12.659 -26.137 1.00 0.00 C ATOM 427 CD ARG A 28 -6.138 13.668 -25.727 1.00 0.00 C ATOM 428 NE ARG A 28 -5.687 15.074 -25.877 1.00 0.00 N ATOM 429 CZ ARG A 28 -5.845 15.826 -26.987 1.00 0.00 C ATOM 430 NH1 ARG A 28 -6.417 15.390 -28.108 1.00 0.00 N ATOM 431 NH2 ARG A 28 -5.401 17.069 -26.962 1.00 0.00 N ATOM 0 H ARG A 28 -6.042 8.829 -25.811 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.073 10.288 -27.323 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.395 11.024 -26.521 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.767 11.061 -24.885 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.144 12.846 -25.554 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.786 12.814 -27.184 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.027 13.506 -26.337 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.425 13.489 -24.691 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.221 15.506 -25.079 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.768 14.434 -28.163 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.504 16.012 -28.911 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.954 17.434 -26.121 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.505 17.664 -27.784 1.00 0.00 H new ATOM 445 N ILE A 29 -3.188 9.765 -24.172 1.00 0.00 N ATOM 446 CA ILE A 29 -2.055 9.827 -23.208 1.00 0.00 C ATOM 447 C ILE A 29 -0.967 8.773 -23.601 1.00 0.00 C ATOM 448 O ILE A 29 0.040 9.162 -24.198 1.00 0.00 O ATOM 449 CB ILE A 29 -2.670 9.845 -21.752 1.00 0.00 C ATOM 450 CG1 ILE A 29 -3.139 11.261 -21.285 1.00 0.00 C ATOM 451 CG2 ILE A 29 -1.747 9.305 -20.631 1.00 0.00 C ATOM 452 CD1 ILE A 29 -4.254 11.967 -22.071 1.00 0.00 C ATOM 0 H ILE A 29 -4.030 9.355 -23.768 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.464 10.742 -23.237 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.517 9.170 -21.877 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.469 11.175 -20.250 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.267 11.915 -21.289 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.265 9.362 -19.674 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.487 8.268 -20.842 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.838 9.905 -20.588 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.460 12.937 -21.618 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.937 12.109 -23.104 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.157 11.357 -22.049 1.00 0.00 H new