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 76:sc= 0.0903 USER MOD ----------------------------------------------------------------- ATOM 200 N PHE A 14 -23.775 -0.106 -20.393 1.00 0.00 N ATOM 201 CA PHE A 14 -23.107 0.843 -19.454 1.00 0.00 C ATOM 202 C PHE A 14 -21.539 0.808 -19.498 1.00 0.00 C ATOM 203 O PHE A 14 -20.916 1.862 -19.344 1.00 0.00 O ATOM 204 CB PHE A 14 -23.675 0.607 -18.023 1.00 0.00 C ATOM 205 CG PHE A 14 -23.303 1.684 -16.986 1.00 0.00 C ATOM 206 CD1 PHE A 14 -23.967 2.916 -16.971 1.00 0.00 C ATOM 207 CD2 PHE A 14 -22.285 1.443 -16.057 1.00 0.00 C ATOM 208 CE1 PHE A 14 -23.620 3.889 -16.036 1.00 0.00 C ATOM 209 CE2 PHE A 14 -21.941 2.417 -15.122 1.00 0.00 C ATOM 210 CZ PHE A 14 -22.610 3.638 -15.111 1.00 0.00 C ATOM 0 HA PHE A 14 -23.341 1.856 -19.781 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -24.761 0.545 -18.086 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -23.321 -0.359 -17.663 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -24.751 3.113 -17.687 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -21.763 0.497 -16.065 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -24.135 4.838 -16.029 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -21.156 2.225 -14.406 1.00 0.00 H new ATOM 0 HZ PHE A 14 -22.345 4.391 -14.384 1.00 0.00 H new ATOM 220 N GLY A 15 -20.917 -0.368 -19.720 1.00 0.00 N ATOM 221 CA GLY A 15 -19.449 -0.489 -19.922 1.00 0.00 C ATOM 222 C GLY A 15 -18.892 0.234 -21.165 1.00 0.00 C ATOM 223 O GLY A 15 -18.004 1.071 -21.015 1.00 0.00 O ATOM 0 H GLY A 15 -21.411 -1.259 -19.765 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -18.944 -0.098 -19.038 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -19.195 -1.547 -19.993 1.00 0.00 H new ATOM 227 N ASN A 16 -19.427 -0.065 -22.364 1.00 0.00 N ATOM 228 CA ASN A 16 -18.989 0.567 -23.642 1.00 0.00 C ATOM 229 C ASN A 16 -19.163 2.121 -23.752 1.00 0.00 C ATOM 230 O ASN A 16 -18.289 2.767 -24.336 1.00 0.00 O ATOM 231 CB ASN A 16 -19.705 -0.161 -24.819 1.00 0.00 C ATOM 232 CG ASN A 16 -19.047 0.034 -26.200 1.00 0.00 C ATOM 233 OD1 ASN A 16 -19.404 0.938 -26.954 1.00 0.00 O ATOM 234 ND2 ASN A 16 -18.078 -0.798 -26.552 1.00 0.00 N ATOM 0 H ASN A 16 -20.174 -0.749 -22.483 1.00 0.00 H new ATOM 0 HA ASN A 16 -17.907 0.441 -23.681 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -19.743 -1.228 -24.598 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -20.736 0.190 -24.871 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -17.619 -0.693 -27.457 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -17.791 -1.544 -25.918 1.00 0.00 H new ATOM 241 N THR A 17 -20.259 2.710 -23.218 1.00 0.00 N ATOM 242 CA THR A 17 -20.499 4.186 -23.257 1.00 0.00 C ATOM 243 C THR A 17 -19.450 5.047 -22.476 1.00 0.00 C ATOM 244 O THR A 17 -18.928 6.006 -23.050 1.00 0.00 O ATOM 245 CB THR A 17 -21.989 4.518 -22.946 1.00 0.00 C ATOM 246 OG1 THR A 17 -22.272 5.851 -23.359 1.00 0.00 O ATOM 247 CG2 THR A 17 -22.459 4.364 -21.489 1.00 0.00 C ATOM 0 H THR A 17 -21.000 2.188 -22.750 1.00 0.00 H new ATOM 0 HA THR A 17 -20.320 4.503 -24.284 1.00 0.00 H new ATOM 0 HB THR A 17 -22.540 3.760 -23.503 1.00 0.00 H new ATOM 0 HG1 THR A 17 -23.209 6.061 -23.166 1.00 0.00 H new ATOM 0 HG21 THR A 17 -23.514 4.627 -21.417 1.00 0.00 H new ATOM 0 HG22 THR A 17 -22.320 3.331 -21.169 1.00 0.00 H new ATOM 0 HG23 THR A 17 -21.876 5.024 -20.847 1.00 0.00 H new ATOM 255 N LEU A 18 -19.107 4.679 -21.223 1.00 0.00 N ATOM 256 CA LEU A 18 -17.839 5.131 -20.563 1.00 0.00 C ATOM 257 C LEU A 18 -16.672 4.088 -20.614 1.00 0.00 C ATOM 258 O LEU A 18 -15.929 3.867 -19.655 1.00 0.00 O ATOM 259 CB LEU A 18 -18.112 5.670 -19.137 1.00 0.00 C ATOM 260 CG LEU A 18 -18.708 4.663 -18.117 1.00 0.00 C ATOM 261 CD1 LEU A 18 -18.068 4.848 -16.729 1.00 0.00 C ATOM 262 CD2 LEU A 18 -20.241 4.796 -18.016 1.00 0.00 C ATOM 0 H LEU A 18 -19.682 4.071 -20.640 1.00 0.00 H new ATOM 0 HA LEU A 18 -17.468 5.961 -21.164 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -17.175 6.052 -18.732 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -18.793 6.517 -19.217 1.00 0.00 H new ATOM 0 HG LEU A 18 -18.480 3.661 -18.480 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -18.501 4.132 -16.030 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -16.993 4.682 -16.799 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -18.256 5.861 -16.374 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -20.622 4.075 -17.293 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -20.498 5.805 -17.693 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -20.688 4.602 -18.991 1.00 0.00 H new ATOM 274 N GLU A 19 -16.469 3.517 -21.800 1.00 0.00 N ATOM 275 CA GLU A 19 -15.121 3.286 -22.384 1.00 0.00 C ATOM 276 C GLU A 19 -15.002 4.109 -23.714 1.00 0.00 C ATOM 277 O GLU A 19 -14.658 3.575 -24.774 1.00 0.00 O ATOM 278 CB GLU A 19 -14.936 1.757 -22.577 1.00 0.00 C ATOM 279 CG GLU A 19 -14.812 0.897 -21.294 1.00 0.00 C ATOM 280 CD GLU A 19 -15.133 -0.592 -21.479 1.00 0.00 C ATOM 281 OE1 GLU A 19 -14.683 -1.206 -22.470 1.00 0.00 O ATOM 282 OE2 GLU A 19 -15.838 -1.162 -20.616 1.00 0.00 O ATOM 0 H GLU A 19 -17.230 3.195 -22.397 1.00 0.00 H new ATOM 0 HA GLU A 19 -14.319 3.630 -21.731 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -15.781 1.384 -23.155 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.042 1.597 -23.180 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.796 0.989 -20.909 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -15.479 1.306 -20.535 1.00 0.00 H new ATOM 289 N ASP A 20 -15.306 5.424 -23.640 1.00 0.00 N ATOM 290 CA ASP A 20 -15.474 6.325 -24.809 1.00 0.00 C ATOM 291 C ASP A 20 -15.597 7.791 -24.292 1.00 0.00 C ATOM 292 O ASP A 20 -14.773 8.623 -24.684 1.00 0.00 O ATOM 293 CB ASP A 20 -16.632 5.914 -25.768 1.00 0.00 C ATOM 294 CG ASP A 20 -16.624 6.642 -27.117 1.00 0.00 C ATOM 295 OD1 ASP A 20 -15.913 6.193 -28.043 1.00 0.00 O ATOM 296 OD2 ASP A 20 -17.326 7.669 -27.254 1.00 0.00 O ATOM 0 H ASP A 20 -15.445 5.901 -22.749 1.00 0.00 H new ATOM 0 HA ASP A 20 -14.588 6.238 -25.438 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -16.575 4.840 -25.948 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -17.584 6.104 -25.272 1.00 0.00 H new ATOM 301 N LYS A 21 -16.554 8.111 -23.381 1.00 0.00 N ATOM 302 CA LYS A 21 -16.387 9.263 -22.446 1.00 0.00 C ATOM 303 C LYS A 21 -15.197 9.090 -21.444 1.00 0.00 C ATOM 304 O LYS A 21 -14.434 10.045 -21.278 1.00 0.00 O ATOM 305 CB LYS A 21 -17.712 9.747 -21.796 1.00 0.00 C ATOM 306 CG LYS A 21 -18.391 8.905 -20.700 1.00 0.00 C ATOM 307 CD LYS A 21 -19.614 9.631 -20.099 1.00 0.00 C ATOM 308 CE LYS A 21 -20.289 8.850 -18.961 1.00 0.00 C ATOM 309 NZ LYS A 21 -21.441 9.583 -18.406 1.00 0.00 N ATOM 0 H LYS A 21 -17.431 7.602 -23.272 1.00 0.00 H new ATOM 0 HA LYS A 21 -16.087 10.098 -23.079 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -17.523 10.734 -21.374 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -18.437 9.877 -22.599 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -18.705 7.948 -21.118 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -17.672 8.688 -19.910 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -19.301 10.606 -19.725 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -20.344 9.812 -20.888 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -20.619 7.880 -19.331 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -19.564 8.659 -18.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -21.871 9.026 -17.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -21.122 10.499 -18.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -22.144 9.743 -19.155 1.00 0.00 H new ATOM 323 N ALA A 22 -14.970 7.880 -20.875 1.00 0.00 N ATOM 324 CA ALA A 22 -13.661 7.523 -20.254 1.00 0.00 C ATOM 325 C ALA A 22 -12.583 6.993 -21.263 1.00 0.00 C ATOM 326 O ALA A 22 -12.000 5.916 -21.115 1.00 0.00 O ATOM 327 CB ALA A 22 -13.924 6.524 -19.122 1.00 0.00 C ATOM 0 H ALA A 22 -15.668 7.137 -20.831 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.219 8.439 -19.862 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.979 6.249 -18.653 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.579 6.980 -18.379 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.401 5.632 -19.528 1.00 0.00 H new ATOM 333 N ARG A 23 -12.302 7.834 -22.264 1.00 0.00 N ATOM 334 CA ARG A 23 -11.153 7.729 -23.196 1.00 0.00 C ATOM 335 C ARG A 23 -10.316 9.041 -23.103 1.00 0.00 C ATOM 336 O ARG A 23 -9.151 8.980 -22.704 1.00 0.00 O ATOM 337 CB ARG A 23 -11.668 7.388 -24.619 1.00 0.00 C ATOM 338 CG ARG A 23 -10.581 6.988 -25.643 1.00 0.00 C ATOM 339 CD ARG A 23 -11.140 6.568 -27.018 1.00 0.00 C ATOM 340 NE ARG A 23 -11.889 5.284 -26.962 1.00 0.00 N ATOM 341 CZ ARG A 23 -12.656 4.802 -27.957 1.00 0.00 C ATOM 342 NH1 ARG A 23 -12.821 5.408 -29.131 1.00 0.00 N ATOM 343 NH2 ARG A 23 -13.282 3.657 -27.758 1.00 0.00 N ATOM 0 H ARG A 23 -12.889 8.644 -22.463 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.482 6.914 -22.926 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -12.386 6.572 -24.540 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.208 8.251 -25.007 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.899 7.827 -25.780 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.995 6.165 -25.233 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.797 7.352 -27.394 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.318 6.474 -27.727 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.816 4.730 -26.109 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.351 6.293 -29.318 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.418 4.987 -29.843 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.176 3.166 -26.870 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.871 3.264 -28.492 1.00 0.00 H new ATOM 357 N GLU A 24 -10.915 10.216 -23.415 1.00 0.00 N ATOM 358 CA GLU A 24 -10.325 11.554 -23.122 1.00 0.00 C ATOM 359 C GLU A 24 -10.066 11.879 -21.613 1.00 0.00 C ATOM 360 O GLU A 24 -9.081 12.568 -21.332 1.00 0.00 O ATOM 361 CB GLU A 24 -11.206 12.668 -23.757 1.00 0.00 C ATOM 362 CG GLU A 24 -11.252 12.673 -25.302 1.00 0.00 C ATOM 363 CD GLU A 24 -12.140 13.787 -25.863 1.00 0.00 C ATOM 364 OE1 GLU A 24 -13.357 13.558 -26.041 1.00 0.00 O ATOM 365 OE2 GLU A 24 -11.626 14.897 -26.127 1.00 0.00 O ATOM 0 H GLU A 24 -11.823 10.267 -23.878 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.332 11.521 -23.570 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -12.223 12.563 -23.380 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -10.839 13.637 -23.418 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.241 12.790 -25.691 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.620 11.709 -25.654 1.00 0.00 H new ATOM 372 N LEU A 25 -10.891 11.389 -20.651 1.00 0.00 N ATOM 373 CA LEU A 25 -10.565 11.472 -19.194 1.00 0.00 C ATOM 374 C LEU A 25 -9.295 10.654 -18.786 1.00 0.00 C ATOM 375 O LEU A 25 -8.461 11.192 -18.058 1.00 0.00 O ATOM 376 CB LEU A 25 -11.784 11.100 -18.294 1.00 0.00 C ATOM 377 CG LEU A 25 -12.824 12.224 -18.007 1.00 0.00 C ATOM 378 CD1 LEU A 25 -13.768 12.530 -19.186 1.00 0.00 C ATOM 379 CD2 LEU A 25 -13.673 11.883 -16.765 1.00 0.00 C ATOM 0 H LEU A 25 -11.782 10.934 -20.851 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.324 12.520 -19.018 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.308 10.266 -18.762 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.402 10.741 -17.338 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.228 13.120 -17.833 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -14.459 13.323 -18.902 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.182 12.850 -20.048 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -14.331 11.633 -19.443 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.392 12.682 -16.585 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -14.206 10.947 -16.934 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.022 11.778 -15.897 1.00 0.00 H new ATOM 391 N ILE A 26 -9.127 9.401 -19.263 1.00 0.00 N ATOM 392 CA ILE A 26 -7.895 8.579 -19.035 1.00 0.00 C ATOM 393 C ILE A 26 -6.607 9.200 -19.685 1.00 0.00 C ATOM 394 O ILE A 26 -5.554 9.187 -19.046 1.00 0.00 O ATOM 395 CB ILE A 26 -8.124 7.082 -19.468 1.00 0.00 C ATOM 396 CG1 ILE A 26 -9.447 6.413 -18.978 1.00 0.00 C ATOM 397 CG2 ILE A 26 -6.925 6.163 -19.118 1.00 0.00 C ATOM 398 CD1 ILE A 26 -9.698 6.370 -17.462 1.00 0.00 C ATOM 0 H ILE A 26 -9.836 8.922 -19.818 1.00 0.00 H new ATOM 0 HA ILE A 26 -7.707 8.587 -17.961 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.219 7.176 -20.550 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.282 6.937 -19.443 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.465 5.389 -19.352 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.141 5.144 -19.440 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.030 6.522 -19.627 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.760 6.175 -18.041 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -10.651 5.879 -17.265 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.896 5.814 -16.976 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.725 7.386 -17.069 1.00 0.00 H new ATOM 410 N SER A 27 -6.688 9.748 -20.917 1.00 0.00 N ATOM 411 CA SER A 27 -5.587 10.532 -21.549 1.00 0.00 C ATOM 412 C SER A 27 -5.079 11.768 -20.737 1.00 0.00 C ATOM 413 O SER A 27 -3.863 11.935 -20.626 1.00 0.00 O ATOM 414 CB SER A 27 -6.006 10.953 -22.977 1.00 0.00 C ATOM 415 OG SER A 27 -6.269 9.822 -23.801 1.00 0.00 O ATOM 0 H SER A 27 -7.516 9.663 -21.507 1.00 0.00 H new ATOM 0 HA SER A 27 -4.730 9.859 -21.573 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.895 11.581 -22.926 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.216 11.555 -23.426 1.00 0.00 H new ATOM 0 HG SER A 27 -7.137 9.436 -23.560 1.00 0.00 H new ATOM 421 N ARG A 28 -5.974 12.597 -20.159 1.00 0.00 N ATOM 422 CA ARG A 28 -5.586 13.710 -19.240 1.00 0.00 C ATOM 423 C ARG A 28 -5.286 13.314 -17.746 1.00 0.00 C ATOM 424 O ARG A 28 -4.808 14.166 -16.995 1.00 0.00 O ATOM 425 CB ARG A 28 -6.683 14.811 -19.351 1.00 0.00 C ATOM 426 CG ARG A 28 -6.224 16.229 -18.941 1.00 0.00 C ATOM 427 CD ARG A 28 -7.333 17.289 -19.092 1.00 0.00 C ATOM 428 NE ARG A 28 -6.855 18.660 -18.779 1.00 0.00 N ATOM 429 CZ ARG A 28 -6.805 19.201 -17.544 1.00 0.00 C ATOM 430 NH1 ARG A 28 -7.164 18.559 -16.433 1.00 0.00 N ATOM 431 NH2 ARG A 28 -6.372 20.443 -17.429 1.00 0.00 N ATOM 0 H ARG A 28 -6.980 12.522 -20.309 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.613 14.074 -19.571 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.042 14.844 -20.380 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.530 14.524 -18.727 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.886 16.210 -17.905 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.368 16.518 -19.550 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.717 17.266 -20.112 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.164 17.038 -18.432 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.540 19.238 -19.558 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.502 17.598 -16.486 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.101 19.029 -15.530 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.088 20.963 -18.259 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.322 20.882 -16.510 1.00 0.00 H new ATOM 445 N ILE A 29 -5.539 12.065 -17.302 1.00 0.00 N ATOM 446 CA ILE A 29 -5.253 11.585 -15.916 1.00 0.00 C ATOM 447 C ILE A 29 -3.939 10.761 -15.918 1.00 0.00 C ATOM 448 O ILE A 29 -2.924 11.225 -15.393 1.00 0.00 O ATOM 449 CB ILE A 29 -6.530 10.881 -15.337 1.00 0.00 C ATOM 450 CG1 ILE A 29 -7.669 11.890 -15.020 1.00 0.00 C ATOM 451 CG2 ILE A 29 -6.285 9.932 -14.136 1.00 0.00 C ATOM 452 CD1 ILE A 29 -7.419 12.862 -13.858 1.00 0.00 C ATOM 0 H ILE A 29 -5.952 11.346 -17.896 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.057 12.402 -15.222 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.850 10.232 -16.152 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.866 12.475 -15.918 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.575 11.325 -14.803 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.233 9.499 -13.815 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.605 9.135 -14.435 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.845 10.494 -13.312 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.284 13.513 -13.736 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.257 12.297 -12.940 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.537 13.466 -14.072 1.00 0.00 H new