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 -26.108 5.625 -17.619 1.00 0.00 N ATOM 201 CA PHE A 14 -24.840 6.224 -17.111 1.00 0.00 C ATOM 202 C PHE A 14 -23.546 5.547 -17.673 1.00 0.00 C ATOM 203 O PHE A 14 -22.633 6.277 -18.064 1.00 0.00 O ATOM 204 CB PHE A 14 -24.882 6.287 -15.554 1.00 0.00 C ATOM 205 CG PHE A 14 -23.661 6.960 -14.890 1.00 0.00 C ATOM 206 CD1 PHE A 14 -23.501 8.350 -14.934 1.00 0.00 C ATOM 207 CD2 PHE A 14 -22.666 6.174 -14.297 1.00 0.00 C ATOM 208 CE1 PHE A 14 -22.358 8.941 -14.401 1.00 0.00 C ATOM 209 CE2 PHE A 14 -21.524 6.768 -13.764 1.00 0.00 C ATOM 210 CZ PHE A 14 -21.371 8.151 -13.819 1.00 0.00 C ATOM 0 HA PHE A 14 -24.776 7.242 -17.495 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -25.781 6.824 -15.252 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -24.972 5.272 -15.168 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -24.266 8.966 -15.383 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -22.784 5.101 -14.252 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -22.237 10.014 -14.439 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -20.759 6.157 -13.309 1.00 0.00 H new ATOM 0 HZ PHE A 14 -20.484 8.612 -13.409 1.00 0.00 H new ATOM 220 N GLY A 15 -23.469 4.200 -17.726 1.00 0.00 N ATOM 221 CA GLY A 15 -22.323 3.479 -18.352 1.00 0.00 C ATOM 222 C GLY A 15 -22.004 3.815 -19.825 1.00 0.00 C ATOM 223 O GLY A 15 -20.855 4.137 -20.124 1.00 0.00 O ATOM 0 H GLY A 15 -24.185 3.582 -17.344 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -21.431 3.680 -17.758 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -22.518 2.409 -18.283 1.00 0.00 H new ATOM 227 N ASN A 16 -23.015 3.799 -20.715 1.00 0.00 N ATOM 228 CA ASN A 16 -22.887 4.317 -22.111 1.00 0.00 C ATOM 229 C ASN A 16 -22.365 5.789 -22.266 1.00 0.00 C ATOM 230 O ASN A 16 -21.616 6.052 -23.212 1.00 0.00 O ATOM 231 CB ASN A 16 -24.256 4.110 -22.822 1.00 0.00 C ATOM 232 CG ASN A 16 -24.224 4.245 -24.358 1.00 0.00 C ATOM 233 OD1 ASN A 16 -23.677 3.396 -25.062 1.00 0.00 O ATOM 234 ND2 ASN A 16 -24.804 5.302 -24.906 1.00 0.00 N ATOM 0 H ASN A 16 -23.942 3.431 -20.499 1.00 0.00 H new ATOM 0 HA ASN A 16 -22.093 3.742 -22.586 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -24.633 3.119 -22.568 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -24.967 4.834 -22.424 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -24.800 5.418 -25.919 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -25.255 6.000 -24.315 1.00 0.00 H new ATOM 241 N THR A 17 -22.729 6.721 -21.354 1.00 0.00 N ATOM 242 CA THR A 17 -22.229 8.121 -21.347 1.00 0.00 C ATOM 243 C THR A 17 -20.679 8.210 -21.152 1.00 0.00 C ATOM 244 O THR A 17 -20.015 8.717 -22.061 1.00 0.00 O ATOM 245 CB THR A 17 -23.069 8.943 -20.321 1.00 0.00 C ATOM 246 OG1 THR A 17 -24.462 8.846 -20.616 1.00 0.00 O ATOM 247 CG2 THR A 17 -22.732 10.438 -20.293 1.00 0.00 C ATOM 0 H THR A 17 -23.382 6.524 -20.596 1.00 0.00 H new ATOM 0 HA THR A 17 -22.375 8.573 -22.328 1.00 0.00 H new ATOM 0 HB THR A 17 -22.820 8.508 -19.353 1.00 0.00 H new ATOM 0 HG1 THR A 17 -24.972 9.366 -19.961 1.00 0.00 H new ATOM 0 HG21 THR A 17 -23.359 10.938 -19.555 1.00 0.00 H new ATOM 0 HG22 THR A 17 -21.683 10.570 -20.028 1.00 0.00 H new ATOM 0 HG23 THR A 17 -22.914 10.871 -21.277 1.00 0.00 H new ATOM 255 N LEU A 18 -20.105 7.714 -20.029 1.00 0.00 N ATOM 256 CA LEU A 18 -18.619 7.681 -19.831 1.00 0.00 C ATOM 257 C LEU A 18 -17.777 6.559 -20.528 1.00 0.00 C ATOM 258 O LEU A 18 -16.546 6.568 -20.437 1.00 0.00 O ATOM 259 CB LEU A 18 -18.239 7.932 -18.341 1.00 0.00 C ATOM 260 CG LEU A 18 -18.242 6.743 -17.336 1.00 0.00 C ATOM 261 CD1 LEU A 18 -17.635 7.181 -15.988 1.00 0.00 C ATOM 262 CD2 LEU A 18 -19.637 6.137 -17.099 1.00 0.00 C ATOM 0 H LEU A 18 -20.636 7.332 -19.247 1.00 0.00 H new ATOM 0 HA LEU A 18 -18.287 8.527 -20.433 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -17.240 8.367 -18.328 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -18.921 8.688 -17.953 1.00 0.00 H new ATOM 0 HG LEU A 18 -17.633 5.963 -17.792 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -17.643 6.340 -15.295 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -16.609 7.514 -16.142 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -18.223 7.999 -15.573 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -19.560 5.314 -16.388 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -20.303 6.902 -16.699 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -20.037 5.765 -18.042 1.00 0.00 H new ATOM 274 N GLU A 19 -18.431 5.667 -21.287 1.00 0.00 N ATOM 275 CA GLU A 19 -17.784 4.849 -22.350 1.00 0.00 C ATOM 276 C GLU A 19 -17.439 5.678 -23.626 1.00 0.00 C ATOM 277 O GLU A 19 -16.298 5.606 -24.090 1.00 0.00 O ATOM 278 CB GLU A 19 -18.632 3.597 -22.692 1.00 0.00 C ATOM 279 CG GLU A 19 -18.547 2.451 -21.658 1.00 0.00 C ATOM 280 CD GLU A 19 -19.448 1.265 -22.012 1.00 0.00 C ATOM 281 OE1 GLU A 19 -20.679 1.358 -21.809 1.00 0.00 O ATOM 282 OE2 GLU A 19 -18.930 0.233 -22.492 1.00 0.00 O ATOM 0 H GLU A 19 -19.430 5.484 -21.188 1.00 0.00 H new ATOM 0 HA GLU A 19 -16.832 4.507 -21.944 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -19.674 3.899 -22.793 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -18.315 3.215 -23.663 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -17.515 2.108 -21.586 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -18.825 2.833 -20.676 1.00 0.00 H new ATOM 289 N ASP A 20 -18.381 6.488 -24.164 1.00 0.00 N ATOM 290 CA ASP A 20 -18.083 7.511 -25.207 1.00 0.00 C ATOM 291 C ASP A 20 -17.043 8.603 -24.780 1.00 0.00 C ATOM 292 O ASP A 20 -16.160 8.908 -25.584 1.00 0.00 O ATOM 293 CB ASP A 20 -19.430 8.121 -25.685 1.00 0.00 C ATOM 294 CG ASP A 20 -19.332 8.994 -26.946 1.00 0.00 C ATOM 295 OD1 ASP A 20 -19.400 8.447 -28.069 1.00 0.00 O ATOM 296 OD2 ASP A 20 -19.178 10.230 -26.815 1.00 0.00 O ATOM 0 H ASP A 20 -19.364 6.455 -23.893 1.00 0.00 H new ATOM 0 HA ASP A 20 -17.581 7.009 -26.034 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -20.132 7.310 -25.876 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -19.848 8.721 -24.877 1.00 0.00 H new ATOM 301 N LYS A 21 -17.110 9.152 -23.545 1.00 0.00 N ATOM 302 CA LYS A 21 -16.043 10.039 -22.988 1.00 0.00 C ATOM 303 C LYS A 21 -14.631 9.390 -22.828 1.00 0.00 C ATOM 304 O LYS A 21 -13.638 10.096 -23.008 1.00 0.00 O ATOM 305 CB LYS A 21 -16.467 10.671 -21.631 1.00 0.00 C ATOM 306 CG LYS A 21 -17.717 11.580 -21.622 1.00 0.00 C ATOM 307 CD LYS A 21 -17.581 12.859 -22.474 1.00 0.00 C ATOM 308 CE LYS A 21 -18.778 13.809 -22.312 1.00 0.00 C ATOM 309 NZ LYS A 21 -18.637 15.000 -23.169 1.00 0.00 N ATOM 0 H LYS A 21 -17.892 9.000 -22.908 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.938 10.806 -23.755 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -16.636 9.861 -20.922 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -15.626 11.253 -21.255 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -18.571 11.007 -21.983 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -17.937 11.865 -20.593 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -16.667 13.382 -22.194 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -17.481 12.583 -23.524 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -19.699 13.283 -22.565 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -18.862 14.116 -21.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -19.460 15.622 -23.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -17.770 15.513 -22.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -18.581 14.706 -24.165 1.00 0.00 H new ATOM 323 N ALA A 22 -14.520 8.083 -22.518 1.00 0.00 N ATOM 324 CA ALA A 22 -13.224 7.357 -22.547 1.00 0.00 C ATOM 325 C ALA A 22 -12.632 7.112 -23.968 1.00 0.00 C ATOM 326 O ALA A 22 -11.441 7.370 -24.149 1.00 0.00 O ATOM 327 CB ALA A 22 -13.365 6.047 -21.769 1.00 0.00 C ATOM 0 H ALA A 22 -15.312 7.502 -22.243 1.00 0.00 H new ATOM 0 HA ALA A 22 -12.495 8.011 -22.069 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.417 5.509 -21.787 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.640 6.265 -20.737 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.139 5.432 -22.229 1.00 0.00 H new ATOM 333 N ARG A 23 -13.433 6.662 -24.966 1.00 0.00 N ATOM 334 CA ARG A 23 -13.004 6.627 -26.393 1.00 0.00 C ATOM 335 C ARG A 23 -13.237 8.026 -27.056 1.00 0.00 C ATOM 336 O ARG A 23 -14.205 8.246 -27.793 1.00 0.00 O ATOM 337 CB ARG A 23 -13.729 5.493 -27.171 1.00 0.00 C ATOM 338 CG ARG A 23 -13.330 4.030 -26.852 1.00 0.00 C ATOM 339 CD ARG A 23 -14.360 3.204 -26.054 1.00 0.00 C ATOM 340 NE ARG A 23 -14.178 3.281 -24.584 1.00 0.00 N ATOM 341 CZ ARG A 23 -14.849 2.514 -23.701 1.00 0.00 C ATOM 342 NH1 ARG A 23 -15.784 1.628 -24.044 1.00 0.00 N ATOM 343 NH2 ARG A 23 -14.563 2.641 -22.418 1.00 0.00 N ATOM 0 H ARG A 23 -14.381 6.317 -24.812 1.00 0.00 H new ATOM 0 HA ARG A 23 -11.937 6.405 -26.433 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -14.799 5.595 -26.992 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -13.566 5.660 -28.236 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -13.132 3.516 -27.792 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -12.394 4.044 -26.293 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -15.363 3.550 -26.305 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -14.295 2.161 -26.365 1.00 0.00 H new ATOM 0 HE ARG A 23 -13.505 3.955 -24.219 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.029 1.499 -25.026 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.254 1.079 -23.325 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.851 3.306 -22.118 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.055 2.074 -21.727 1.00 0.00 H new ATOM 357 N GLU A 24 -12.338 8.970 -26.729 1.00 0.00 N ATOM 358 CA GLU A 24 -12.512 10.441 -26.913 1.00 0.00 C ATOM 359 C GLU A 24 -11.335 11.113 -26.138 1.00 0.00 C ATOM 360 O GLU A 24 -10.510 11.785 -26.763 1.00 0.00 O ATOM 361 CB GLU A 24 -13.900 11.025 -26.484 1.00 0.00 C ATOM 362 CG GLU A 24 -14.113 12.537 -26.710 1.00 0.00 C ATOM 363 CD GLU A 24 -15.436 13.025 -26.113 1.00 0.00 C ATOM 364 OE1 GLU A 24 -16.504 12.790 -26.723 1.00 0.00 O ATOM 365 OE2 GLU A 24 -15.415 13.640 -25.024 1.00 0.00 O ATOM 0 H GLU A 24 -11.436 8.733 -26.315 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.493 10.659 -27.981 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.678 10.487 -27.025 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -14.045 10.815 -25.424 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.287 13.090 -26.263 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.097 12.750 -27.779 1.00 0.00 H new ATOM 372 N LEU A 25 -11.263 10.937 -24.796 1.00 0.00 N ATOM 373 CA LEU A 25 -10.150 11.455 -23.953 1.00 0.00 C ATOM 374 C LEU A 25 -8.837 10.626 -24.109 1.00 0.00 C ATOM 375 O LEU A 25 -7.780 11.223 -24.315 1.00 0.00 O ATOM 376 CB LEU A 25 -10.628 11.558 -22.472 1.00 0.00 C ATOM 377 CG LEU A 25 -11.383 12.851 -22.033 1.00 0.00 C ATOM 378 CD1 LEU A 25 -12.530 13.327 -22.952 1.00 0.00 C ATOM 379 CD2 LEU A 25 -11.916 12.698 -20.595 1.00 0.00 C ATOM 0 H LEU A 25 -11.973 10.433 -24.265 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.889 12.454 -24.301 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.279 10.707 -22.272 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.753 11.448 -21.831 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.624 13.630 -22.104 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.975 14.233 -22.540 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.136 13.536 -23.947 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -13.290 12.548 -23.019 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.440 13.608 -20.303 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.603 11.853 -20.550 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.082 12.525 -19.914 1.00 0.00 H new ATOM 391 N ILE A 26 -8.899 9.278 -24.047 1.00 0.00 N ATOM 392 CA ILE A 26 -7.725 8.382 -24.300 1.00 0.00 C ATOM 393 C ILE A 26 -7.290 8.367 -25.810 1.00 0.00 C ATOM 394 O ILE A 26 -6.089 8.275 -26.072 1.00 0.00 O ATOM 395 CB ILE A 26 -7.990 6.959 -23.692 1.00 0.00 C ATOM 396 CG1 ILE A 26 -8.147 7.025 -22.139 1.00 0.00 C ATOM 397 CG2 ILE A 26 -6.896 5.913 -24.044 1.00 0.00 C ATOM 398 CD1 ILE A 26 -8.812 5.805 -21.504 1.00 0.00 C ATOM 0 H ILE A 26 -9.756 8.772 -23.822 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.858 8.790 -23.780 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.921 6.627 -24.151 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.160 7.154 -21.694 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.730 7.911 -21.885 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.148 4.955 -23.589 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.839 5.797 -25.126 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.932 6.252 -23.664 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.875 5.946 -20.425 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.815 5.683 -21.914 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.221 4.915 -21.720 1.00 0.00 H new ATOM 410 N SER A 27 -8.224 8.458 -26.783 1.00 0.00 N ATOM 411 CA SER A 27 -7.895 8.628 -28.225 1.00 0.00 C ATOM 412 C SER A 27 -7.503 10.110 -28.519 1.00 0.00 C ATOM 413 O SER A 27 -8.349 10.936 -28.871 1.00 0.00 O ATOM 414 CB SER A 27 -9.093 8.150 -29.080 1.00 0.00 C ATOM 415 OG SER A 27 -9.352 6.763 -28.889 1.00 0.00 O ATOM 0 H SER A 27 -9.226 8.416 -26.596 1.00 0.00 H new ATOM 0 HA SER A 27 -7.032 8.017 -28.489 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.981 8.726 -28.818 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.888 8.341 -30.133 1.00 0.00 H new ATOM 0 HG SER A 27 -10.115 6.494 -29.442 1.00 0.00 H new ATOM 421 N ARG A 28 -6.202 10.398 -28.307 1.00 0.00 N ATOM 422 CA ARG A 28 -5.578 11.753 -28.194 1.00 0.00 C ATOM 423 C ARG A 28 -4.467 11.738 -27.090 1.00 0.00 C ATOM 424 O ARG A 28 -3.330 12.118 -27.380 1.00 0.00 O ATOM 425 CB ARG A 28 -6.447 13.045 -28.152 1.00 0.00 C ATOM 426 CG ARG A 28 -7.325 13.279 -26.903 1.00 0.00 C ATOM 427 CD ARG A 28 -8.193 14.547 -27.003 1.00 0.00 C ATOM 428 NE ARG A 28 -8.994 14.788 -25.776 1.00 0.00 N ATOM 429 CZ ARG A 28 -8.541 15.413 -24.669 1.00 0.00 C ATOM 430 NH1 ARG A 28 -7.294 15.856 -24.518 1.00 0.00 N ATOM 431 NH2 ARG A 28 -9.385 15.597 -23.672 1.00 0.00 N ATOM 0 H ARG A 28 -5.511 9.655 -28.203 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.172 11.884 -29.197 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.781 13.901 -28.259 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.100 13.039 -29.025 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.972 12.414 -26.754 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.684 13.353 -26.024 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.551 15.408 -27.189 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.863 14.458 -27.858 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.959 14.456 -25.769 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.614 15.731 -25.268 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.019 16.321 -23.653 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.348 15.270 -23.752 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.075 16.066 -22.821 1.00 0.00 H new ATOM 445 N ILE A 29 -4.777 11.294 -25.845 1.00 0.00 N ATOM 446 CA ILE A 29 -3.794 11.154 -24.733 1.00 0.00 C ATOM 447 C ILE A 29 -2.946 9.868 -25.001 1.00 0.00 C ATOM 448 O ILE A 29 -1.842 9.989 -25.541 1.00 0.00 O ATOM 449 CB ILE A 29 -4.528 11.285 -23.346 1.00 0.00 C ATOM 450 CG1 ILE A 29 -5.186 12.685 -23.125 1.00 0.00 C ATOM 451 CG2 ILE A 29 -3.596 10.970 -22.158 1.00 0.00 C ATOM 452 CD1 ILE A 29 -6.137 12.824 -21.922 1.00 0.00 C ATOM 0 H ILE A 29 -5.723 11.020 -25.580 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.064 11.962 -24.687 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.323 10.540 -23.384 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.390 13.421 -23.015 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.739 12.946 -24.027 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.149 11.074 -21.224 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.224 9.949 -22.248 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.755 11.664 -22.161 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.526 13.842 -21.881 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.965 12.123 -22.030 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.595 12.605 -21.002 1.00 0.00 H new