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 -24.005 4.798 -17.448 1.00 0.00 N ATOM 201 CA PHE A 14 -22.527 4.810 -17.211 1.00 0.00 C ATOM 202 C PHE A 14 -21.624 4.178 -18.323 1.00 0.00 C ATOM 203 O PHE A 14 -20.453 4.556 -18.416 1.00 0.00 O ATOM 204 CB PHE A 14 -22.150 4.334 -15.780 1.00 0.00 C ATOM 205 CG PHE A 14 -22.513 2.901 -15.337 1.00 0.00 C ATOM 206 CD1 PHE A 14 -21.877 1.786 -15.897 1.00 0.00 C ATOM 207 CD2 PHE A 14 -23.434 2.713 -14.301 1.00 0.00 C ATOM 208 CE1 PHE A 14 -22.178 0.504 -15.445 1.00 0.00 C ATOM 209 CE2 PHE A 14 -23.718 1.432 -13.836 1.00 0.00 C ATOM 210 CZ PHE A 14 -23.096 0.328 -14.414 1.00 0.00 C ATOM 0 HA PHE A 14 -22.279 5.869 -17.288 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -21.071 4.446 -15.672 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -22.614 5.022 -15.074 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -21.149 1.921 -16.684 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -23.927 3.566 -13.860 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -21.699 -0.354 -15.894 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -24.420 1.294 -13.027 1.00 0.00 H new ATOM 0 HZ PHE A 14 -23.327 -0.666 -14.061 1.00 0.00 H new ATOM 220 N GLY A 15 -22.149 3.270 -19.175 1.00 0.00 N ATOM 221 CA GLY A 15 -21.475 2.867 -20.441 1.00 0.00 C ATOM 222 C GLY A 15 -21.294 4.008 -21.472 1.00 0.00 C ATOM 223 O GLY A 15 -20.163 4.270 -21.878 1.00 0.00 O ATOM 0 H GLY A 15 -23.039 2.798 -19.013 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -20.495 2.456 -20.199 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -22.051 2.066 -20.904 1.00 0.00 H new ATOM 227 N ASN A 16 -22.390 4.709 -21.831 1.00 0.00 N ATOM 228 CA ASN A 16 -22.344 5.988 -22.603 1.00 0.00 C ATOM 229 C ASN A 16 -21.485 7.150 -21.990 1.00 0.00 C ATOM 230 O ASN A 16 -20.877 7.903 -22.757 1.00 0.00 O ATOM 231 CB ASN A 16 -23.814 6.436 -22.850 1.00 0.00 C ATOM 232 CG ASN A 16 -23.995 7.496 -23.955 1.00 0.00 C ATOM 233 OD1 ASN A 16 -23.825 7.218 -25.142 1.00 0.00 O ATOM 234 ND2 ASN A 16 -24.339 8.724 -23.594 1.00 0.00 N ATOM 0 H ASN A 16 -23.337 4.411 -21.598 1.00 0.00 H new ATOM 0 HA ASN A 16 -21.813 5.774 -23.531 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -24.407 5.559 -23.108 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -24.219 6.831 -21.918 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -24.465 9.447 -24.302 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -24.478 8.946 -22.608 1.00 0.00 H new ATOM 241 N THR A 17 -21.403 7.279 -20.648 1.00 0.00 N ATOM 242 CA THR A 17 -20.419 8.168 -19.955 1.00 0.00 C ATOM 243 C THR A 17 -18.933 7.817 -20.304 1.00 0.00 C ATOM 244 O THR A 17 -18.199 8.709 -20.736 1.00 0.00 O ATOM 245 CB THR A 17 -20.713 8.172 -18.422 1.00 0.00 C ATOM 246 OG1 THR A 17 -22.061 8.567 -18.176 1.00 0.00 O ATOM 247 CG2 THR A 17 -19.822 9.099 -17.576 1.00 0.00 C ATOM 0 H THR A 17 -22.013 6.773 -20.006 1.00 0.00 H new ATOM 0 HA THR A 17 -20.547 9.185 -20.324 1.00 0.00 H new ATOM 0 HB THR A 17 -20.505 7.146 -18.118 1.00 0.00 H new ATOM 0 HG1 THR A 17 -22.232 8.563 -17.211 1.00 0.00 H new ATOM 0 HG21 THR A 17 -20.111 9.024 -16.528 1.00 0.00 H new ATOM 0 HG22 THR A 17 -18.779 8.802 -17.687 1.00 0.00 H new ATOM 0 HG23 THR A 17 -19.944 10.128 -17.914 1.00 0.00 H new ATOM 255 N LEU A 18 -18.518 6.537 -20.166 1.00 0.00 N ATOM 256 CA LEU A 18 -17.189 6.052 -20.659 1.00 0.00 C ATOM 257 C LEU A 18 -16.983 5.818 -22.194 1.00 0.00 C ATOM 258 O LEU A 18 -15.891 5.416 -22.604 1.00 0.00 O ATOM 259 CB LEU A 18 -16.646 4.920 -19.740 1.00 0.00 C ATOM 260 CG LEU A 18 -17.298 3.505 -19.782 1.00 0.00 C ATOM 261 CD1 LEU A 18 -16.851 2.661 -20.994 1.00 0.00 C ATOM 262 CD2 LEU A 18 -16.984 2.741 -18.480 1.00 0.00 C ATOM 0 H LEU A 18 -19.079 5.813 -19.718 1.00 0.00 H new ATOM 0 HA LEU A 18 -16.546 6.927 -20.564 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -15.587 4.796 -19.968 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -16.711 5.277 -18.712 1.00 0.00 H new ATOM 0 HG LEU A 18 -18.372 3.663 -19.883 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -17.342 1.689 -20.961 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -17.124 3.175 -21.916 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -15.770 2.523 -20.962 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -17.443 1.753 -18.518 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -15.905 2.635 -18.372 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -17.382 3.294 -17.629 1.00 0.00 H new ATOM 274 N GLU A 19 -17.979 6.147 -23.033 1.00 0.00 N ATOM 275 CA GLU A 19 -17.803 6.326 -24.500 1.00 0.00 C ATOM 276 C GLU A 19 -17.159 7.710 -24.815 1.00 0.00 C ATOM 277 O GLU A 19 -16.049 7.742 -25.351 1.00 0.00 O ATOM 278 CB GLU A 19 -19.126 6.085 -25.278 1.00 0.00 C ATOM 279 CG GLU A 19 -19.673 4.640 -25.331 1.00 0.00 C ATOM 280 CD GLU A 19 -18.801 3.651 -26.111 1.00 0.00 C ATOM 281 OE1 GLU A 19 -18.905 3.604 -27.357 1.00 0.00 O ATOM 282 OE2 GLU A 19 -18.006 2.920 -25.480 1.00 0.00 O ATOM 0 H GLU A 19 -18.938 6.299 -22.720 1.00 0.00 H new ATOM 0 HA GLU A 19 -17.109 5.563 -24.852 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -19.895 6.719 -24.837 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -18.980 6.427 -26.303 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -19.790 4.273 -24.311 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -20.666 4.659 -25.779 1.00 0.00 H new ATOM 289 N ASP A 20 -17.814 8.833 -24.439 1.00 0.00 N ATOM 290 CA ASP A 20 -17.224 10.204 -24.525 1.00 0.00 C ATOM 291 C ASP A 20 -15.875 10.436 -23.772 1.00 0.00 C ATOM 292 O ASP A 20 -14.962 11.040 -24.340 1.00 0.00 O ATOM 293 CB ASP A 20 -18.295 11.275 -24.176 1.00 0.00 C ATOM 294 CG ASP A 20 -18.850 11.310 -22.739 1.00 0.00 C ATOM 295 OD1 ASP A 20 -18.231 11.957 -21.865 1.00 0.00 O ATOM 296 OD2 ASP A 20 -19.905 10.692 -22.483 1.00 0.00 O ATOM 0 H ASP A 20 -18.764 8.822 -24.068 1.00 0.00 H new ATOM 0 HA ASP A 20 -16.924 10.312 -25.567 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -17.869 12.255 -24.392 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -19.137 11.137 -24.855 1.00 0.00 H new ATOM 301 N LYS A 21 -15.753 9.932 -22.528 1.00 0.00 N ATOM 302 CA LYS A 21 -14.479 9.946 -21.750 1.00 0.00 C ATOM 303 C LYS A 21 -13.300 9.128 -22.364 1.00 0.00 C ATOM 304 O LYS A 21 -12.163 9.591 -22.263 1.00 0.00 O ATOM 305 CB LYS A 21 -14.736 9.495 -20.287 1.00 0.00 C ATOM 306 CG LYS A 21 -15.523 10.503 -19.414 1.00 0.00 C ATOM 307 CD LYS A 21 -15.820 10.014 -17.982 1.00 0.00 C ATOM 308 CE LYS A 21 -14.587 9.954 -17.059 1.00 0.00 C ATOM 309 NZ LYS A 21 -14.954 9.528 -15.697 1.00 0.00 N ATOM 0 H LYS A 21 -16.530 9.502 -22.026 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.147 10.984 -21.785 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.282 8.552 -20.305 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.776 9.299 -19.810 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.958 11.433 -19.357 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -16.467 10.733 -19.909 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -16.563 10.674 -17.533 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -16.267 9.021 -18.036 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.854 9.262 -17.473 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.112 10.934 -17.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.102 9.498 -15.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.635 10.203 -15.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.385 8.582 -15.733 1.00 0.00 H new ATOM 323 N ALA A 22 -13.532 7.956 -22.993 1.00 0.00 N ATOM 324 CA ALA A 22 -12.467 7.200 -23.710 1.00 0.00 C ATOM 325 C ALA A 22 -11.918 7.886 -24.994 1.00 0.00 C ATOM 326 O ALA A 22 -10.700 8.027 -25.110 1.00 0.00 O ATOM 327 CB ALA A 22 -12.958 5.775 -24.007 1.00 0.00 C ATOM 0 H ALA A 22 -14.447 7.507 -23.022 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.611 7.174 -23.035 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.178 5.223 -24.532 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.194 5.269 -23.071 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.851 5.820 -24.630 1.00 0.00 H new ATOM 333 N ARG A 23 -12.782 8.345 -25.925 1.00 0.00 N ATOM 334 CA ARG A 23 -12.353 9.140 -27.115 1.00 0.00 C ATOM 335 C ARG A 23 -11.664 10.505 -26.779 1.00 0.00 C ATOM 336 O ARG A 23 -10.691 10.861 -27.451 1.00 0.00 O ATOM 337 CB ARG A 23 -13.532 9.338 -28.113 1.00 0.00 C ATOM 338 CG ARG A 23 -13.932 8.114 -28.978 1.00 0.00 C ATOM 339 CD ARG A 23 -14.754 7.032 -28.251 1.00 0.00 C ATOM 340 NE ARG A 23 -15.101 5.906 -29.148 1.00 0.00 N ATOM 341 CZ ARG A 23 -15.495 4.689 -28.722 1.00 0.00 C ATOM 342 NH1 ARG A 23 -15.581 4.339 -27.439 1.00 0.00 N ATOM 343 NH2 ARG A 23 -15.814 3.786 -29.631 1.00 0.00 N ATOM 0 H ARG A 23 -13.788 8.182 -25.882 1.00 0.00 H new ATOM 0 HA ARG A 23 -11.577 8.540 -27.591 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -14.408 9.653 -27.545 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -13.275 10.158 -28.784 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -14.506 8.468 -29.835 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -13.024 7.655 -29.370 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -14.187 6.656 -27.399 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -15.668 7.475 -27.855 1.00 0.00 H new ATOM 0 HE ARG A 23 -15.038 6.061 -30.154 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -15.341 5.011 -26.710 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.887 3.399 -27.186 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -15.758 4.019 -30.623 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.116 2.856 -29.342 1.00 0.00 H new ATOM 357 N GLU A 24 -12.112 11.224 -25.726 1.00 0.00 N ATOM 358 CA GLU A 24 -11.358 12.363 -25.136 1.00 0.00 C ATOM 359 C GLU A 24 -9.976 11.965 -24.525 1.00 0.00 C ATOM 360 O GLU A 24 -8.997 12.629 -24.867 1.00 0.00 O ATOM 361 CB GLU A 24 -12.279 13.112 -24.127 1.00 0.00 C ATOM 362 CG GLU A 24 -11.730 14.429 -23.523 1.00 0.00 C ATOM 363 CD GLU A 24 -11.458 15.540 -24.542 1.00 0.00 C ATOM 364 OE1 GLU A 24 -12.405 16.275 -24.906 1.00 0.00 O ATOM 365 OE2 GLU A 24 -10.298 15.682 -24.986 1.00 0.00 O ATOM 0 H GLU A 24 -13.000 11.036 -25.261 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.089 13.042 -25.945 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.221 13.335 -24.628 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -12.508 12.432 -23.307 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -12.443 14.799 -22.786 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.805 14.210 -22.990 1.00 0.00 H new ATOM 372 N LEU A 25 -9.881 10.926 -23.660 1.00 0.00 N ATOM 373 CA LEU A 25 -8.594 10.505 -23.034 1.00 0.00 C ATOM 374 C LEU A 25 -7.835 9.373 -23.814 1.00 0.00 C ATOM 375 O LEU A 25 -7.280 8.445 -23.221 1.00 0.00 O ATOM 376 CB LEU A 25 -8.802 10.184 -21.517 1.00 0.00 C ATOM 377 CG LEU A 25 -9.089 11.329 -20.496 1.00 0.00 C ATOM 378 CD1 LEU A 25 -8.086 12.499 -20.572 1.00 0.00 C ATOM 379 CD2 LEU A 25 -10.540 11.846 -20.504 1.00 0.00 C ATOM 0 H LEU A 25 -10.681 10.360 -23.376 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.917 11.356 -23.104 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.629 9.477 -21.448 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.908 9.663 -21.173 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.942 10.840 -19.533 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.352 13.255 -19.833 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.081 12.130 -20.369 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.116 12.940 -21.568 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.648 12.639 -19.764 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.782 12.236 -21.493 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.219 11.029 -20.261 1.00 0.00 H new ATOM 391 N ILE A 26 -7.723 9.500 -25.149 1.00 0.00 N ATOM 392 CA ILE A 26 -6.651 8.882 -25.978 1.00 0.00 C ATOM 393 C ILE A 26 -5.950 10.042 -26.756 1.00 0.00 C ATOM 394 O ILE A 26 -4.731 10.158 -26.633 1.00 0.00 O ATOM 395 CB ILE A 26 -7.146 7.683 -26.863 1.00 0.00 C ATOM 396 CG1 ILE A 26 -7.705 6.546 -25.958 1.00 0.00 C ATOM 397 CG2 ILE A 26 -6.024 7.146 -27.795 1.00 0.00 C ATOM 398 CD1 ILE A 26 -8.224 5.283 -26.647 1.00 0.00 C ATOM 0 H ILE A 26 -8.385 10.045 -25.701 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.915 8.388 -25.344 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.946 8.051 -27.506 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.918 6.251 -25.264 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.517 6.961 -25.361 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.410 6.318 -28.389 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.690 7.943 -28.459 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.185 6.800 -27.192 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.581 4.579 -25.895 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.043 5.545 -27.318 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.418 4.824 -27.220 1.00 0.00 H new ATOM 410 N SER A 27 -6.673 10.897 -27.525 1.00 0.00 N ATOM 411 CA SER A 27 -6.121 12.165 -28.073 1.00 0.00 C ATOM 412 C SER A 27 -6.089 13.250 -26.951 1.00 0.00 C ATOM 413 O SER A 27 -7.074 13.952 -26.708 1.00 0.00 O ATOM 414 CB SER A 27 -6.959 12.577 -29.304 1.00 0.00 C ATOM 415 OG SER A 27 -6.405 13.730 -29.926 1.00 0.00 O ATOM 0 H SER A 27 -7.646 10.730 -27.781 1.00 0.00 H new ATOM 0 HA SER A 27 -5.091 12.039 -28.408 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.995 11.754 -30.018 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.986 12.780 -29.000 1.00 0.00 H new ATOM 0 HG SER A 27 -6.948 13.975 -30.704 1.00 0.00 H new ATOM 421 N ARG A 28 -4.943 13.286 -26.248 1.00 0.00 N ATOM 422 CA ARG A 28 -4.771 13.791 -24.848 1.00 0.00 C ATOM 423 C ARG A 28 -3.617 12.949 -24.222 1.00 0.00 C ATOM 424 O ARG A 28 -2.570 13.511 -23.885 1.00 0.00 O ATOM 425 CB ARG A 28 -6.003 13.798 -23.884 1.00 0.00 C ATOM 426 CG ARG A 28 -6.801 15.121 -23.825 1.00 0.00 C ATOM 427 CD ARG A 28 -6.235 16.185 -22.861 1.00 0.00 C ATOM 428 NE ARG A 28 -6.447 15.821 -21.437 1.00 0.00 N ATOM 429 CZ ARG A 28 -5.906 16.474 -20.392 1.00 0.00 C ATOM 430 NH1 ARG A 28 -5.086 17.518 -20.509 1.00 0.00 N ATOM 431 NH2 ARG A 28 -6.204 16.053 -19.177 1.00 0.00 N ATOM 0 H ARG A 28 -4.065 12.952 -26.646 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.572 14.858 -24.950 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.681 12.999 -24.185 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.656 13.559 -22.879 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.843 15.547 -24.827 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.826 14.896 -23.531 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.168 16.311 -23.047 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.709 17.145 -23.063 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.045 15.019 -21.237 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.834 17.867 -21.434 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.711 17.968 -19.674 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.827 15.255 -19.052 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.811 16.525 -18.363 1.00 0.00 H new ATOM 445 N ILE A 29 -3.806 11.614 -24.073 1.00 0.00 N ATOM 446 CA ILE A 29 -2.785 10.676 -23.539 1.00 0.00 C ATOM 447 C ILE A 29 -1.688 10.447 -24.635 1.00 0.00 C ATOM 448 O ILE A 29 -0.665 11.135 -24.592 1.00 0.00 O ATOM 449 CB ILE A 29 -3.504 9.436 -22.881 1.00 0.00 C ATOM 450 CG1 ILE A 29 -4.275 9.848 -21.583 1.00 0.00 C ATOM 451 CG2 ILE A 29 -2.557 8.242 -22.599 1.00 0.00 C ATOM 452 CD1 ILE A 29 -5.006 8.750 -20.792 1.00 0.00 C ATOM 0 H ILE A 29 -4.681 11.153 -24.323 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.207 11.069 -22.702 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.222 9.087 -23.624 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.563 10.325 -20.910 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.009 10.605 -21.858 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.123 7.428 -22.147 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.114 7.900 -23.534 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.767 8.557 -21.917 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.491 9.191 -19.921 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.757 8.282 -21.428 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.288 7.998 -20.465 1.00 0.00 H new