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=-0.27) 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 -10:sc= 0.0998 USER MOD ----------------------------------------------------------------- ATOM 200 N PHE A 14 -20.818 3.299 -26.243 1.00 0.00 N ATOM 201 CA PHE A 14 -20.687 3.964 -24.917 1.00 0.00 C ATOM 202 C PHE A 14 -19.985 3.080 -23.834 1.00 0.00 C ATOM 203 O PHE A 14 -19.165 3.621 -23.087 1.00 0.00 O ATOM 204 CB PHE A 14 -22.070 4.512 -24.455 1.00 0.00 C ATOM 205 CG PHE A 14 -21.989 5.568 -23.331 1.00 0.00 C ATOM 206 CD1 PHE A 14 -21.920 5.179 -21.987 1.00 0.00 C ATOM 207 CD2 PHE A 14 -21.943 6.930 -23.651 1.00 0.00 C ATOM 208 CE1 PHE A 14 -21.804 6.136 -20.982 1.00 0.00 C ATOM 209 CE2 PHE A 14 -21.829 7.886 -22.643 1.00 0.00 C ATOM 210 CZ PHE A 14 -21.759 7.488 -21.310 1.00 0.00 C ATOM 0 HA PHE A 14 -20.011 4.810 -25.043 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -22.580 4.950 -25.313 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -22.682 3.678 -24.111 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -21.957 4.131 -21.729 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -21.996 7.242 -24.684 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -21.749 5.829 -19.948 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -21.795 8.935 -22.896 1.00 0.00 H new ATOM 0 HZ PHE A 14 -21.670 8.229 -20.530 1.00 0.00 H new ATOM 220 N GLY A 15 -20.256 1.757 -23.762 1.00 0.00 N ATOM 221 CA GLY A 15 -19.435 0.808 -22.955 1.00 0.00 C ATOM 222 C GLY A 15 -17.923 0.761 -23.293 1.00 0.00 C ATOM 223 O GLY A 15 -17.098 0.909 -22.391 1.00 0.00 O ATOM 0 H GLY A 15 -21.035 1.316 -24.251 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -19.544 1.069 -21.902 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -19.846 -0.194 -23.079 1.00 0.00 H new ATOM 227 N ASN A 16 -17.577 0.625 -24.588 1.00 0.00 N ATOM 228 CA ASN A 16 -16.188 0.824 -25.104 1.00 0.00 C ATOM 229 C ASN A 16 -15.481 2.178 -24.757 1.00 0.00 C ATOM 230 O ASN A 16 -14.258 2.171 -24.594 1.00 0.00 O ATOM 231 CB ASN A 16 -16.185 0.601 -26.647 1.00 0.00 C ATOM 232 CG ASN A 16 -16.345 -0.855 -27.142 1.00 0.00 C ATOM 233 OD1 ASN A 16 -16.316 -1.827 -26.385 1.00 0.00 O ATOM 234 ND2 ASN A 16 -16.518 -1.030 -28.444 1.00 0.00 N ATOM 0 H ASN A 16 -18.246 0.374 -25.315 1.00 0.00 H new ATOM 0 HA ASN A 16 -15.590 0.084 -24.572 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -16.990 1.196 -27.078 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -15.250 0.994 -27.045 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -16.628 -1.971 -28.822 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -16.542 -0.224 -29.068 1.00 0.00 H new ATOM 241 N THR A 17 -16.214 3.309 -24.619 1.00 0.00 N ATOM 242 CA THR A 17 -15.653 4.612 -24.177 1.00 0.00 C ATOM 243 C THR A 17 -15.071 4.549 -22.727 1.00 0.00 C ATOM 244 O THR A 17 -13.862 4.742 -22.588 1.00 0.00 O ATOM 245 CB THR A 17 -16.716 5.733 -24.411 1.00 0.00 C ATOM 246 OG1 THR A 17 -17.114 5.766 -25.780 1.00 0.00 O ATOM 247 CG2 THR A 17 -16.227 7.143 -24.062 1.00 0.00 C ATOM 0 H THR A 17 -17.215 3.345 -24.812 1.00 0.00 H new ATOM 0 HA THR A 17 -14.784 4.865 -24.785 1.00 0.00 H new ATOM 0 HB THR A 17 -17.539 5.475 -23.745 1.00 0.00 H new ATOM 0 HG1 THR A 17 -17.781 6.472 -25.910 1.00 0.00 H new ATOM 0 HG21 THR A 17 -17.024 7.862 -24.253 1.00 0.00 H new ATOM 0 HG22 THR A 17 -15.948 7.181 -23.009 1.00 0.00 H new ATOM 0 HG23 THR A 17 -15.361 7.390 -24.676 1.00 0.00 H new ATOM 255 N LEU A 18 -15.882 4.252 -21.683 1.00 0.00 N ATOM 256 CA LEU A 18 -15.369 4.093 -20.283 1.00 0.00 C ATOM 257 C LEU A 18 -14.659 2.757 -19.876 1.00 0.00 C ATOM 258 O LEU A 18 -14.236 2.615 -18.725 1.00 0.00 O ATOM 259 CB LEU A 18 -16.422 4.587 -19.248 1.00 0.00 C ATOM 260 CG LEU A 18 -17.593 3.643 -18.843 1.00 0.00 C ATOM 261 CD1 LEU A 18 -18.337 4.212 -17.618 1.00 0.00 C ATOM 262 CD2 LEU A 18 -18.598 3.380 -19.978 1.00 0.00 C ATOM 0 H LEU A 18 -16.889 4.117 -21.773 1.00 0.00 H new ATOM 0 HA LEU A 18 -14.501 4.752 -20.269 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -15.886 4.854 -18.337 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -16.861 5.504 -19.640 1.00 0.00 H new ATOM 0 HG LEU A 18 -17.135 2.684 -18.601 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -19.153 3.543 -17.345 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -17.645 4.301 -16.781 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -18.740 5.195 -17.861 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -19.384 2.715 -19.621 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -19.039 4.324 -20.299 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -18.084 2.915 -20.819 1.00 0.00 H new ATOM 274 N GLU A 19 -14.461 1.831 -20.826 1.00 0.00 N ATOM 275 CA GLU A 19 -13.507 0.695 -20.701 1.00 0.00 C ATOM 276 C GLU A 19 -12.046 1.139 -21.013 1.00 0.00 C ATOM 277 O GLU A 19 -11.178 0.983 -20.150 1.00 0.00 O ATOM 278 CB GLU A 19 -13.956 -0.509 -21.571 1.00 0.00 C ATOM 279 CG GLU A 19 -15.139 -1.325 -21.005 1.00 0.00 C ATOM 280 CD GLU A 19 -15.614 -2.428 -21.956 1.00 0.00 C ATOM 281 OE1 GLU A 19 -16.229 -2.110 -22.997 1.00 0.00 O ATOM 282 OE2 GLU A 19 -15.380 -3.621 -21.663 1.00 0.00 O ATOM 0 H GLU A 19 -14.959 1.841 -21.716 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.516 0.361 -19.664 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -14.230 -0.140 -22.559 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -13.105 -1.177 -21.705 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -14.843 -1.773 -20.056 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -15.970 -0.652 -20.794 1.00 0.00 H new ATOM 289 N ASP A 20 -11.780 1.711 -22.210 1.00 0.00 N ATOM 290 CA ASP A 20 -10.465 2.321 -22.555 1.00 0.00 C ATOM 291 C ASP A 20 -10.070 3.572 -21.701 1.00 0.00 C ATOM 292 O ASP A 20 -8.901 3.679 -21.328 1.00 0.00 O ATOM 293 CB ASP A 20 -10.445 2.611 -24.080 1.00 0.00 C ATOM 294 CG ASP A 20 -9.056 2.935 -24.653 1.00 0.00 C ATOM 295 OD1 ASP A 20 -8.303 1.994 -24.985 1.00 0.00 O ATOM 296 OD2 ASP A 20 -8.711 4.133 -24.762 1.00 0.00 O ATOM 0 H ASP A 20 -12.465 1.765 -22.964 1.00 0.00 H new ATOM 0 HA ASP A 20 -9.691 1.598 -22.298 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -10.847 1.745 -24.606 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -11.112 3.448 -24.286 1.00 0.00 H new ATOM 301 N LYS A 21 -11.012 4.487 -21.383 1.00 0.00 N ATOM 302 CA LYS A 21 -10.767 5.642 -20.470 1.00 0.00 C ATOM 303 C LYS A 21 -10.345 5.242 -19.019 1.00 0.00 C ATOM 304 O LYS A 21 -9.350 5.779 -18.527 1.00 0.00 O ATOM 305 CB LYS A 21 -12.015 6.566 -20.484 1.00 0.00 C ATOM 306 CG LYS A 21 -11.793 7.992 -19.939 1.00 0.00 C ATOM 307 CD LYS A 21 -13.073 8.853 -20.034 1.00 0.00 C ATOM 308 CE LYS A 21 -12.946 10.279 -19.468 1.00 0.00 C ATOM 309 NZ LYS A 21 -12.077 11.156 -20.277 1.00 0.00 N ATOM 0 H LYS A 21 -11.964 4.452 -21.747 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.900 6.182 -20.852 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.379 6.640 -21.509 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.803 6.091 -19.900 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.469 7.937 -18.900 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.990 8.473 -20.498 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.370 8.920 -21.081 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.877 8.340 -19.506 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.938 10.725 -19.401 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.552 10.225 -18.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.034 12.100 -19.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.120 10.751 -20.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.464 11.236 -21.239 1.00 0.00 H new ATOM 323 N ALA A 22 -11.057 4.295 -18.366 1.00 0.00 N ATOM 324 CA ALA A 22 -10.635 3.712 -17.061 1.00 0.00 C ATOM 325 C ALA A 22 -9.266 2.970 -17.052 1.00 0.00 C ATOM 326 O ALA A 22 -8.490 3.188 -16.120 1.00 0.00 O ATOM 327 CB ALA A 22 -11.757 2.801 -16.535 1.00 0.00 C ATOM 0 H ALA A 22 -11.934 3.913 -18.721 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.468 4.562 -16.399 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.458 2.369 -15.580 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -12.667 3.386 -16.400 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.943 2.001 -17.252 1.00 0.00 H new ATOM 333 N ARG A 23 -8.952 2.156 -18.084 1.00 0.00 N ATOM 334 CA ARG A 23 -7.590 1.589 -18.312 1.00 0.00 C ATOM 335 C ARG A 23 -6.444 2.650 -18.448 1.00 0.00 C ATOM 336 O ARG A 23 -5.397 2.490 -17.813 1.00 0.00 O ATOM 337 CB ARG A 23 -7.673 0.635 -19.536 1.00 0.00 C ATOM 338 CG ARG A 23 -6.441 -0.274 -19.724 1.00 0.00 C ATOM 339 CD ARG A 23 -6.573 -1.204 -20.943 1.00 0.00 C ATOM 340 NE ARG A 23 -5.390 -2.091 -21.070 1.00 0.00 N ATOM 341 CZ ARG A 23 -5.176 -2.929 -22.103 1.00 0.00 C ATOM 342 NH1 ARG A 23 -5.996 -3.053 -23.146 1.00 0.00 N ATOM 343 NH2 ARG A 23 -4.086 -3.674 -22.082 1.00 0.00 N ATOM 0 H ARG A 23 -9.632 1.869 -18.788 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.299 1.040 -17.417 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.559 0.008 -19.433 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.809 1.232 -20.438 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.551 0.345 -19.839 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.297 -0.876 -18.826 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.475 -1.808 -20.847 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.683 -0.608 -21.849 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.693 -2.064 -20.326 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.847 -2.493 -23.195 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.773 -3.708 -23.895 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.436 -3.605 -21.299 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.894 -4.319 -22.849 1.00 0.00 H new ATOM 357 N GLU A 24 -6.657 3.724 -19.237 1.00 0.00 N ATOM 358 CA GLU A 24 -5.715 4.877 -19.330 1.00 0.00 C ATOM 359 C GLU A 24 -5.524 5.744 -18.041 1.00 0.00 C ATOM 360 O GLU A 24 -4.482 6.395 -17.938 1.00 0.00 O ATOM 361 CB GLU A 24 -6.101 5.776 -20.541 1.00 0.00 C ATOM 362 CG GLU A 24 -5.904 5.167 -21.950 1.00 0.00 C ATOM 363 CD GLU A 24 -4.440 4.911 -22.330 1.00 0.00 C ATOM 364 OE1 GLU A 24 -3.764 5.851 -22.804 1.00 0.00 O ATOM 365 OE2 GLU A 24 -3.960 3.770 -22.150 1.00 0.00 O ATOM 0 H GLU A 24 -7.482 3.824 -19.829 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.738 4.414 -19.469 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.149 6.057 -20.435 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.517 6.694 -20.483 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.451 4.226 -22.006 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.346 5.837 -22.687 1.00 0.00 H new ATOM 372 N LEU A 25 -6.458 5.742 -17.061 1.00 0.00 N ATOM 373 CA LEU A 25 -6.229 6.359 -15.721 1.00 0.00 C ATOM 374 C LEU A 25 -5.104 5.691 -14.867 1.00 0.00 C ATOM 375 O LEU A 25 -4.344 6.433 -14.243 1.00 0.00 O ATOM 376 CB LEU A 25 -7.547 6.464 -14.899 1.00 0.00 C ATOM 377 CG LEU A 25 -8.643 7.435 -15.426 1.00 0.00 C ATOM 378 CD1 LEU A 25 -9.954 7.251 -14.638 1.00 0.00 C ATOM 379 CD2 LEU A 25 -8.215 8.917 -15.387 1.00 0.00 C ATOM 0 H LEU A 25 -7.381 5.321 -17.168 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.866 7.361 -15.950 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.983 5.467 -14.833 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.288 6.767 -13.884 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.799 7.175 -16.473 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.708 7.938 -15.021 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.306 6.226 -14.752 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.776 7.458 -13.583 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.025 9.540 -15.768 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.989 9.204 -14.360 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.328 9.056 -16.006 1.00 0.00 H new ATOM 391 N ILE A 26 -4.958 4.346 -14.843 1.00 0.00 N ATOM 392 CA ILE A 26 -3.812 3.661 -14.155 1.00 0.00 C ATOM 393 C ILE A 26 -2.434 3.957 -14.847 1.00 0.00 C ATOM 394 O ILE A 26 -1.492 4.289 -14.128 1.00 0.00 O ATOM 395 CB ILE A 26 -4.039 2.117 -13.929 1.00 0.00 C ATOM 396 CG1 ILE A 26 -5.439 1.720 -13.360 1.00 0.00 C ATOM 397 CG2 ILE A 26 -2.950 1.506 -13.010 1.00 0.00 C ATOM 398 CD1 ILE A 26 -6.438 1.279 -14.437 1.00 0.00 C ATOM 0 H ILE A 26 -5.613 3.704 -15.289 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.773 4.102 -13.159 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.977 1.707 -14.937 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.313 0.911 -12.640 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.855 2.568 -12.816 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.141 0.441 -12.878 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.970 1.645 -13.465 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.973 2.002 -12.039 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.387 1.019 -13.968 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.594 2.094 -15.144 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.044 0.411 -14.965 1.00 0.00 H new ATOM 410 N SER A 27 -2.299 3.870 -16.190 1.00 0.00 N ATOM 411 CA SER A 27 -1.078 4.348 -16.917 1.00 0.00 C ATOM 412 C SER A 27 -0.700 5.864 -16.775 1.00 0.00 C ATOM 413 O SER A 27 0.486 6.202 -16.802 1.00 0.00 O ATOM 414 CB SER A 27 -1.152 3.924 -18.400 1.00 0.00 C ATOM 415 OG SER A 27 -2.186 4.605 -19.105 1.00 0.00 O ATOM 0 H SER A 27 -3.014 3.475 -16.801 1.00 0.00 H new ATOM 0 HA SER A 27 -0.253 3.853 -16.406 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.195 4.124 -18.881 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.321 2.849 -18.460 1.00 0.00 H new ATOM 0 HG SER A 27 -2.747 5.096 -18.469 1.00 0.00 H new ATOM 421 N ARG A 28 -1.690 6.759 -16.582 1.00 0.00 N ATOM 422 CA ARG A 28 -1.467 8.151 -16.092 1.00 0.00 C ATOM 423 C ARG A 28 -0.959 8.237 -14.609 1.00 0.00 C ATOM 424 O ARG A 28 -0.100 9.069 -14.305 1.00 0.00 O ATOM 425 CB ARG A 28 -2.804 8.915 -16.315 1.00 0.00 C ATOM 426 CG ARG A 28 -2.820 10.415 -15.950 1.00 0.00 C ATOM 427 CD ARG A 28 -4.208 11.048 -16.165 1.00 0.00 C ATOM 428 NE ARG A 28 -4.252 12.465 -15.721 1.00 0.00 N ATOM 429 CZ ARG A 28 -4.629 12.878 -14.493 1.00 0.00 C ATOM 430 NH1 ARG A 28 -4.989 12.059 -13.506 1.00 0.00 N ATOM 431 NH2 ARG A 28 -4.639 14.177 -14.256 1.00 0.00 N ATOM 0 H ARG A 28 -2.671 6.545 -16.759 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.654 8.610 -16.654 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.079 8.818 -17.365 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.581 8.416 -15.735 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.523 10.538 -14.908 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.083 10.943 -16.555 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.472 10.991 -17.221 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.956 10.474 -15.618 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.977 13.179 -16.395 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.991 11.050 -13.655 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.263 12.441 -12.601 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.367 14.831 -14.990 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.918 14.526 -13.339 1.00 0.00 H new ATOM 445 N ILE A 29 -1.499 7.393 -13.708 1.00 0.00 N ATOM 446 CA ILE A 29 -1.173 7.370 -12.260 1.00 0.00 C ATOM 447 C ILE A 29 0.157 6.567 -12.090 1.00 0.00 C ATOM 448 O ILE A 29 1.224 7.182 -12.172 1.00 0.00 O ATOM 449 CB ILE A 29 -2.473 6.956 -11.468 1.00 0.00 C ATOM 450 CG1 ILE A 29 -3.585 8.056 -11.539 1.00 0.00 C ATOM 451 CG2 ILE A 29 -2.229 6.580 -9.987 1.00 0.00 C ATOM 452 CD1 ILE A 29 -5.008 7.611 -11.162 1.00 0.00 C ATOM 0 H ILE A 29 -2.191 6.690 -13.968 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.930 8.328 -11.801 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.812 6.055 -11.979 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.297 8.876 -10.881 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.608 8.454 -12.553 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.176 6.309 -9.520 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.543 5.734 -9.935 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.796 7.431 -9.462 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.689 8.458 -11.249 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.330 6.815 -11.834 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.015 7.244 -10.136 1.00 0.00 H new