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 -19.794 -2.021 -16.517 1.00 0.00 N ATOM 201 CA PHE A 14 -18.326 -1.838 -16.705 1.00 0.00 C ATOM 202 C PHE A 14 -17.900 -0.963 -17.933 1.00 0.00 C ATOM 203 O PHE A 14 -16.821 -0.366 -17.874 1.00 0.00 O ATOM 204 CB PHE A 14 -17.620 -3.225 -16.677 1.00 0.00 C ATOM 205 CG PHE A 14 -16.095 -3.162 -16.454 1.00 0.00 C ATOM 206 CD1 PHE A 14 -15.583 -2.884 -15.180 1.00 0.00 C ATOM 207 CD2 PHE A 14 -15.211 -3.319 -17.527 1.00 0.00 C ATOM 208 CE1 PHE A 14 -14.209 -2.752 -14.988 1.00 0.00 C ATOM 209 CE2 PHE A 14 -13.840 -3.179 -17.334 1.00 0.00 C ATOM 210 CZ PHE A 14 -13.339 -2.898 -16.065 1.00 0.00 C ATOM 0 HA PHE A 14 -17.985 -1.238 -15.862 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -18.065 -3.829 -15.887 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -17.816 -3.737 -17.619 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -16.256 -2.771 -14.343 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -15.595 -3.550 -18.510 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -13.819 -2.537 -14.004 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -13.164 -3.288 -18.169 1.00 0.00 H new ATOM 0 HZ PHE A 14 -12.274 -2.793 -15.916 1.00 0.00 H new ATOM 220 N GLY A 15 -18.722 -0.835 -18.997 1.00 0.00 N ATOM 221 CA GLY A 15 -18.541 0.221 -20.033 1.00 0.00 C ATOM 222 C GLY A 15 -18.601 1.679 -19.514 1.00 0.00 C ATOM 223 O GLY A 15 -17.664 2.443 -19.753 1.00 0.00 O ATOM 0 H GLY A 15 -19.520 -1.447 -19.167 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -17.579 0.066 -20.521 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -19.309 0.093 -20.796 1.00 0.00 H new ATOM 227 N ASN A 16 -19.659 2.028 -18.754 1.00 0.00 N ATOM 228 CA ASN A 16 -19.718 3.287 -17.953 1.00 0.00 C ATOM 229 C ASN A 16 -18.571 3.498 -16.902 1.00 0.00 C ATOM 230 O ASN A 16 -18.150 4.643 -16.712 1.00 0.00 O ATOM 231 CB ASN A 16 -21.131 3.364 -17.307 1.00 0.00 C ATOM 232 CG ASN A 16 -21.516 4.748 -16.744 1.00 0.00 C ATOM 233 OD1 ASN A 16 -21.743 5.700 -17.489 1.00 0.00 O ATOM 234 ND2 ASN A 16 -21.597 4.887 -15.429 1.00 0.00 N ATOM 0 H ASN A 16 -20.498 1.454 -18.672 1.00 0.00 H new ATOM 0 HA ASN A 16 -19.545 4.114 -18.641 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -21.871 3.073 -18.052 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -21.186 2.632 -16.501 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -21.849 5.789 -15.026 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -21.407 4.092 -14.819 1.00 0.00 H new ATOM 241 N THR A 17 -18.051 2.430 -16.253 1.00 0.00 N ATOM 242 CA THR A 17 -16.848 2.494 -15.376 1.00 0.00 C ATOM 243 C THR A 17 -15.563 2.944 -16.145 1.00 0.00 C ATOM 244 O THR A 17 -14.954 3.935 -15.732 1.00 0.00 O ATOM 245 CB THR A 17 -16.682 1.136 -14.624 1.00 0.00 C ATOM 246 OG1 THR A 17 -17.883 0.785 -13.938 1.00 0.00 O ATOM 247 CG2 THR A 17 -15.561 1.120 -13.580 1.00 0.00 C ATOM 0 H THR A 17 -18.452 1.495 -16.320 1.00 0.00 H new ATOM 0 HA THR A 17 -16.999 3.274 -14.629 1.00 0.00 H new ATOM 0 HB THR A 17 -16.432 0.426 -15.412 1.00 0.00 H new ATOM 0 HG1 THR A 17 -17.758 -0.070 -13.475 1.00 0.00 H new ATOM 0 HG21 THR A 17 -15.518 0.139 -13.108 1.00 0.00 H new ATOM 0 HG22 THR A 17 -14.608 1.331 -14.066 1.00 0.00 H new ATOM 0 HG23 THR A 17 -15.758 1.879 -12.823 1.00 0.00 H new ATOM 255 N LEU A 18 -15.177 2.264 -17.252 1.00 0.00 N ATOM 256 CA LEU A 18 -14.042 2.713 -18.123 1.00 0.00 C ATOM 257 C LEU A 18 -14.202 3.989 -19.012 1.00 0.00 C ATOM 258 O LEU A 18 -13.221 4.467 -19.590 1.00 0.00 O ATOM 259 CB LEU A 18 -13.359 1.512 -18.842 1.00 0.00 C ATOM 260 CG LEU A 18 -14.101 0.731 -19.969 1.00 0.00 C ATOM 261 CD1 LEU A 18 -14.365 1.553 -21.247 1.00 0.00 C ATOM 262 CD2 LEU A 18 -13.289 -0.528 -20.339 1.00 0.00 C ATOM 0 H LEU A 18 -15.627 1.405 -17.569 1.00 0.00 H new ATOM 0 HA LEU A 18 -13.353 3.129 -17.388 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -12.427 1.882 -19.269 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -13.092 0.788 -18.073 1.00 0.00 H new ATOM 0 HG LEU A 18 -15.079 0.474 -19.562 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -14.884 0.933 -21.978 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -14.981 2.418 -21.002 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -13.416 1.889 -21.666 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -13.806 -1.076 -21.127 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -12.300 -0.233 -20.691 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -13.186 -1.166 -19.461 1.00 0.00 H new ATOM 274 N GLU A 19 -15.411 4.560 -19.057 1.00 0.00 N ATOM 275 CA GLU A 19 -15.668 5.939 -19.556 1.00 0.00 C ATOM 276 C GLU A 19 -15.196 7.041 -18.556 1.00 0.00 C ATOM 277 O GLU A 19 -14.462 7.941 -18.973 1.00 0.00 O ATOM 278 CB GLU A 19 -17.158 6.103 -19.952 1.00 0.00 C ATOM 279 CG GLU A 19 -17.549 5.438 -21.291 1.00 0.00 C ATOM 280 CD GLU A 19 -19.057 5.466 -21.552 1.00 0.00 C ATOM 281 OE1 GLU A 19 -19.580 6.525 -21.964 1.00 0.00 O ATOM 282 OE2 GLU A 19 -19.726 4.429 -21.351 1.00 0.00 O ATOM 0 H GLU A 19 -16.257 4.081 -18.747 1.00 0.00 H new ATOM 0 HA GLU A 19 -15.064 6.081 -20.452 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -17.778 5.684 -19.160 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -17.389 7.167 -20.009 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -17.035 5.946 -22.107 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -17.204 4.404 -21.292 1.00 0.00 H new ATOM 289 N ASP A 20 -15.568 6.955 -17.258 1.00 0.00 N ATOM 290 CA ASP A 20 -14.997 7.816 -16.182 1.00 0.00 C ATOM 291 C ASP A 20 -13.464 7.634 -15.915 1.00 0.00 C ATOM 292 O ASP A 20 -12.786 8.635 -15.674 1.00 0.00 O ATOM 293 CB ASP A 20 -15.847 7.609 -14.899 1.00 0.00 C ATOM 294 CG ASP A 20 -15.611 8.654 -13.797 1.00 0.00 C ATOM 295 OD1 ASP A 20 -16.220 9.746 -13.858 1.00 0.00 O ATOM 296 OD2 ASP A 20 -14.808 8.390 -12.875 1.00 0.00 O ATOM 0 H ASP A 20 -16.268 6.293 -16.923 1.00 0.00 H new ATOM 0 HA ASP A 20 -15.057 8.849 -16.526 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -16.902 7.621 -15.173 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -15.634 6.620 -14.494 1.00 0.00 H new ATOM 301 N LYS A 21 -12.922 6.396 -15.969 1.00 0.00 N ATOM 302 CA LYS A 21 -11.453 6.131 -15.885 1.00 0.00 C ATOM 303 C LYS A 21 -10.619 6.806 -17.021 1.00 0.00 C ATOM 304 O LYS A 21 -9.652 7.502 -16.709 1.00 0.00 O ATOM 305 CB LYS A 21 -11.172 4.603 -15.837 1.00 0.00 C ATOM 306 CG LYS A 21 -11.657 3.867 -14.562 1.00 0.00 C ATOM 307 CD LYS A 21 -11.686 2.328 -14.662 1.00 0.00 C ATOM 308 CE LYS A 21 -10.312 1.656 -14.832 1.00 0.00 C ATOM 309 NZ LYS A 21 -10.438 0.188 -14.891 1.00 0.00 N ATOM 0 H LYS A 21 -13.482 5.550 -16.072 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.122 6.593 -14.955 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.644 4.139 -16.703 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.098 4.447 -15.937 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.010 4.149 -13.731 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.660 4.218 -14.319 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.158 1.930 -13.764 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.317 2.047 -15.505 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.837 2.019 -15.743 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.663 1.935 -14.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.496 -0.237 -15.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.869 -0.159 -14.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.038 -0.077 -15.698 1.00 0.00 H new ATOM 323 N ALA A 22 -11.009 6.649 -18.305 1.00 0.00 N ATOM 324 CA ALA A 22 -10.405 7.404 -19.438 1.00 0.00 C ATOM 325 C ALA A 22 -10.576 8.956 -19.423 1.00 0.00 C ATOM 326 O ALA A 22 -9.642 9.656 -19.820 1.00 0.00 O ATOM 327 CB ALA A 22 -10.954 6.826 -20.752 1.00 0.00 C ATOM 0 H ALA A 22 -11.745 6.002 -18.590 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.329 7.267 -19.334 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -10.523 7.366 -21.595 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.690 5.771 -20.824 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.039 6.930 -20.770 1.00 0.00 H new ATOM 333 N ARG A 23 -11.722 9.490 -18.948 1.00 0.00 N ATOM 334 CA ARG A 23 -11.902 10.944 -18.667 1.00 0.00 C ATOM 335 C ARG A 23 -10.896 11.525 -17.616 1.00 0.00 C ATOM 336 O ARG A 23 -10.281 12.559 -17.886 1.00 0.00 O ATOM 337 CB ARG A 23 -13.387 11.180 -18.279 1.00 0.00 C ATOM 338 CG ARG A 23 -13.813 12.662 -18.246 1.00 0.00 C ATOM 339 CD ARG A 23 -15.293 12.842 -17.861 1.00 0.00 C ATOM 340 NE ARG A 23 -15.682 14.272 -17.884 1.00 0.00 N ATOM 341 CZ ARG A 23 -16.877 14.742 -17.476 1.00 0.00 C ATOM 342 NH1 ARG A 23 -17.853 13.977 -16.990 1.00 0.00 N ATOM 343 NH2 ARG A 23 -17.096 16.041 -17.565 1.00 0.00 N ATOM 0 H ARG A 23 -12.552 8.932 -18.746 1.00 0.00 H new ATOM 0 HA ARG A 23 -11.663 11.502 -19.572 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -14.023 10.648 -18.987 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -13.567 10.742 -17.297 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -13.188 13.201 -17.534 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -13.639 13.109 -19.225 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -15.922 12.280 -18.551 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -15.465 12.431 -16.866 1.00 0.00 H new ATOM 0 HE ARG A 23 -14.999 14.945 -18.232 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -17.719 12.969 -16.909 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -18.735 14.399 -16.699 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -16.371 16.656 -17.934 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.990 16.429 -17.265 1.00 0.00 H new ATOM 357 N GLU A 24 -10.709 10.849 -16.463 1.00 0.00 N ATOM 358 CA GLU A 24 -9.656 11.195 -15.467 1.00 0.00 C ATOM 359 C GLU A 24 -8.188 11.053 -15.980 1.00 0.00 C ATOM 360 O GLU A 24 -7.393 11.955 -15.716 1.00 0.00 O ATOM 361 CB GLU A 24 -9.852 10.371 -14.160 1.00 0.00 C ATOM 362 CG GLU A 24 -11.124 10.663 -13.328 1.00 0.00 C ATOM 363 CD GLU A 24 -11.155 12.059 -12.697 1.00 0.00 C ATOM 364 OE1 GLU A 24 -10.526 12.258 -11.635 1.00 0.00 O ATOM 365 OE2 GLU A 24 -11.806 12.964 -13.264 1.00 0.00 O ATOM 0 H GLU A 24 -11.279 10.048 -16.190 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.790 12.259 -15.270 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -9.856 9.313 -14.424 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.984 10.537 -13.522 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -11.998 10.547 -13.969 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.207 9.917 -12.537 1.00 0.00 H new ATOM 372 N LEU A 25 -7.828 9.962 -16.691 1.00 0.00 N ATOM 373 CA LEU A 25 -6.443 9.742 -17.205 1.00 0.00 C ATOM 374 C LEU A 25 -6.013 10.664 -18.391 1.00 0.00 C ATOM 375 O LEU A 25 -4.847 11.061 -18.422 1.00 0.00 O ATOM 376 CB LEU A 25 -6.226 8.231 -17.531 1.00 0.00 C ATOM 377 CG LEU A 25 -5.689 7.341 -16.369 1.00 0.00 C ATOM 378 CD1 LEU A 25 -6.626 7.230 -15.148 1.00 0.00 C ATOM 379 CD2 LEU A 25 -5.347 5.929 -16.886 1.00 0.00 C ATOM 0 H LEU A 25 -8.477 9.211 -16.927 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.777 10.041 -16.396 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.175 7.815 -17.869 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.530 8.158 -18.367 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.794 7.852 -16.014 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.167 6.591 -14.394 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.797 8.222 -14.729 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.578 6.798 -15.458 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.974 5.321 -16.062 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.242 5.467 -17.302 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.583 6.000 -17.660 1.00 0.00 H new ATOM 391 N ILE A 26 -6.911 11.014 -19.337 1.00 0.00 N ATOM 392 CA ILE A 26 -6.628 12.002 -20.429 1.00 0.00 C ATOM 393 C ILE A 26 -6.523 13.464 -19.866 1.00 0.00 C ATOM 394 O ILE A 26 -5.544 14.141 -20.184 1.00 0.00 O ATOM 395 CB ILE A 26 -7.626 11.817 -21.629 1.00 0.00 C ATOM 396 CG1 ILE A 26 -7.442 10.421 -22.303 1.00 0.00 C ATOM 397 CG2 ILE A 26 -7.504 12.929 -22.708 1.00 0.00 C ATOM 398 CD1 ILE A 26 -8.586 9.980 -23.218 1.00 0.00 C ATOM 0 H ILE A 26 -7.854 10.627 -19.375 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.643 11.801 -20.850 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.623 11.890 -21.194 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.519 10.435 -22.883 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.315 9.672 -21.521 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -8.221 12.741 -23.507 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.711 13.899 -22.256 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.494 12.928 -23.119 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.360 8.999 -23.636 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.511 9.926 -22.644 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.703 10.701 -24.027 1.00 0.00 H new ATOM 410 N SER A 27 -7.479 13.933 -19.032 1.00 0.00 N ATOM 411 CA SER A 27 -7.344 15.207 -18.258 1.00 0.00 C ATOM 412 C SER A 27 -6.117 15.344 -17.292 1.00 0.00 C ATOM 413 O SER A 27 -5.668 16.467 -17.047 1.00 0.00 O ATOM 414 CB SER A 27 -8.674 15.435 -17.501 1.00 0.00 C ATOM 415 OG SER A 27 -8.728 16.738 -16.930 1.00 0.00 O ATOM 0 H SER A 27 -8.363 13.450 -18.871 1.00 0.00 H new ATOM 0 HA SER A 27 -7.134 15.981 -18.997 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.512 15.301 -18.185 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.781 14.687 -16.716 1.00 0.00 H new ATOM 0 HG SER A 27 -9.580 16.854 -16.460 1.00 0.00 H new ATOM 421 N ARG A 28 -5.577 14.224 -16.773 1.00 0.00 N ATOM 422 CA ARG A 28 -4.298 14.203 -16.001 1.00 0.00 C ATOM 423 C ARG A 28 -3.030 14.232 -16.921 1.00 0.00 C ATOM 424 O ARG A 28 -2.072 14.934 -16.593 1.00 0.00 O ATOM 425 CB ARG A 28 -4.279 12.973 -15.049 1.00 0.00 C ATOM 426 CG ARG A 28 -5.082 13.092 -13.727 1.00 0.00 C ATOM 427 CD ARG A 28 -5.283 11.718 -13.058 1.00 0.00 C ATOM 428 NE ARG A 28 -6.182 11.821 -11.883 1.00 0.00 N ATOM 429 CZ ARG A 28 -6.805 10.775 -11.305 1.00 0.00 C ATOM 430 NH1 ARG A 28 -6.668 9.511 -11.702 1.00 0.00 N ATOM 431 NH2 ARG A 28 -7.602 11.018 -10.281 1.00 0.00 N ATOM 0 H ARG A 28 -6.007 13.304 -16.871 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.256 15.117 -15.408 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.659 12.113 -15.600 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.241 12.756 -14.796 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.558 13.758 -13.041 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.053 13.544 -13.930 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.702 11.017 -13.780 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.318 11.317 -12.747 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.340 12.747 -11.485 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.061 9.287 -12.490 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.170 8.767 -11.218 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.731 11.974 -9.951 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.089 10.249 -9.820 1.00 0.00 H new ATOM 445 N ILE A 29 -3.021 13.494 -18.054 1.00 0.00 N ATOM 446 CA ILE A 29 -1.920 13.494 -19.061 1.00 0.00 C ATOM 447 C ILE A 29 -1.859 14.876 -19.787 1.00 0.00 C ATOM 448 O ILE A 29 -1.039 15.716 -19.408 1.00 0.00 O ATOM 449 CB ILE A 29 -2.031 12.183 -19.938 1.00 0.00 C ATOM 450 CG1 ILE A 29 -1.558 10.909 -19.174 1.00 0.00 C ATOM 451 CG2 ILE A 29 -1.385 12.211 -21.351 1.00 0.00 C ATOM 452 CD1 ILE A 29 -0.039 10.746 -18.986 1.00 0.00 C ATOM 0 H ILE A 29 -3.788 12.870 -18.304 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.927 13.422 -18.616 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.105 12.142 -20.122 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.026 10.908 -18.189 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.932 10.034 -19.705 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -1.536 11.248 -21.839 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.848 12.997 -21.947 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.317 12.407 -21.259 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.163 9.824 -18.442 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.446 10.706 -19.961 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.351 11.593 -18.422 1.00 0.00 H new