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 87:sc= 0.0296 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 94:sc= 0.118 USER MOD ----------------------------------------------------------------- ATOM 200 N PHE A 14 -22.950 -0.330 -17.690 1.00 0.00 N ATOM 201 CA PHE A 14 -22.884 1.030 -17.089 1.00 0.00 C ATOM 202 C PHE A 14 -21.628 1.131 -16.165 1.00 0.00 C ATOM 203 O PHE A 14 -20.821 2.038 -16.382 1.00 0.00 O ATOM 204 CB PHE A 14 -24.229 1.470 -16.435 1.00 0.00 C ATOM 205 CG PHE A 14 -24.284 2.926 -15.947 1.00 0.00 C ATOM 206 CD1 PHE A 14 -24.450 3.971 -16.865 1.00 0.00 C ATOM 207 CD2 PHE A 14 -24.173 3.222 -14.584 1.00 0.00 C ATOM 208 CE1 PHE A 14 -24.505 5.291 -16.424 1.00 0.00 C ATOM 209 CE2 PHE A 14 -24.226 4.543 -14.146 1.00 0.00 C ATOM 210 CZ PHE A 14 -24.393 5.576 -15.066 1.00 0.00 C ATOM 0 HA PHE A 14 -22.749 1.768 -17.880 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -25.031 1.317 -17.157 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -24.433 0.814 -15.589 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -24.536 3.752 -17.919 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -24.046 2.423 -13.869 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -24.635 6.093 -17.135 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -24.138 4.767 -13.093 1.00 0.00 H new ATOM 0 HZ PHE A 14 -24.436 6.600 -14.725 1.00 0.00 H new ATOM 220 N GLY A 15 -21.414 0.207 -15.193 1.00 0.00 N ATOM 221 CA GLY A 15 -20.061 -0.023 -14.608 1.00 0.00 C ATOM 222 C GLY A 15 -19.011 -0.627 -15.582 1.00 0.00 C ATOM 223 O GLY A 15 -17.875 -0.147 -15.618 1.00 0.00 O ATOM 0 H GLY A 15 -22.147 -0.384 -14.801 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -19.680 0.926 -14.232 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -20.162 -0.688 -13.751 1.00 0.00 H new ATOM 227 N ASN A 16 -19.408 -1.627 -16.399 1.00 0.00 N ATOM 228 CA ASN A 16 -18.619 -2.087 -17.577 1.00 0.00 C ATOM 229 C ASN A 16 -18.314 -1.012 -18.684 1.00 0.00 C ATOM 230 O ASN A 16 -17.288 -1.143 -19.358 1.00 0.00 O ATOM 231 CB ASN A 16 -19.335 -3.338 -18.166 1.00 0.00 C ATOM 232 CG ASN A 16 -18.530 -4.147 -19.206 1.00 0.00 C ATOM 233 OD1 ASN A 16 -18.687 -3.967 -20.413 1.00 0.00 O ATOM 234 ND2 ASN A 16 -17.658 -5.039 -18.764 1.00 0.00 N ATOM 0 H ASN A 16 -20.280 -2.140 -16.267 1.00 0.00 H new ATOM 0 HA ASN A 16 -17.620 -2.324 -17.211 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -19.600 -4.002 -17.343 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -20.268 -3.015 -18.628 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -17.108 -5.586 -19.426 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -17.536 -5.180 -17.761 1.00 0.00 H new ATOM 241 N THR A 17 -19.163 0.029 -18.872 1.00 0.00 N ATOM 242 CA THR A 17 -18.936 1.121 -19.860 1.00 0.00 C ATOM 243 C THR A 17 -17.646 1.951 -19.562 1.00 0.00 C ATOM 244 O THR A 17 -16.749 1.955 -20.410 1.00 0.00 O ATOM 245 CB THR A 17 -20.238 1.971 -19.988 1.00 0.00 C ATOM 246 OG1 THR A 17 -21.343 1.144 -20.340 1.00 0.00 O ATOM 247 CG2 THR A 17 -20.171 3.076 -21.050 1.00 0.00 C ATOM 0 H THR A 17 -20.028 0.138 -18.342 1.00 0.00 H new ATOM 0 HA THR A 17 -18.731 0.686 -20.838 1.00 0.00 H new ATOM 0 HB THR A 17 -20.355 2.434 -19.008 1.00 0.00 H new ATOM 0 HG1 THR A 17 -21.749 0.777 -19.527 1.00 0.00 H new ATOM 0 HG21 THR A 17 -21.117 3.617 -21.072 1.00 0.00 H new ATOM 0 HG22 THR A 17 -19.363 3.766 -20.806 1.00 0.00 H new ATOM 0 HG23 THR A 17 -19.985 2.631 -22.027 1.00 0.00 H new ATOM 255 N LEU A 18 -17.527 2.599 -18.378 1.00 0.00 N ATOM 256 CA LEU A 18 -16.254 3.262 -17.947 1.00 0.00 C ATOM 257 C LEU A 18 -15.071 2.367 -17.439 1.00 0.00 C ATOM 258 O LEU A 18 -14.008 2.894 -17.097 1.00 0.00 O ATOM 259 CB LEU A 18 -16.549 4.487 -17.033 1.00 0.00 C ATOM 260 CG LEU A 18 -16.862 4.258 -15.524 1.00 0.00 C ATOM 261 CD1 LEU A 18 -16.841 5.600 -14.762 1.00 0.00 C ATOM 262 CD2 LEU A 18 -18.203 3.545 -15.269 1.00 0.00 C ATOM 0 H LEU A 18 -18.287 2.681 -17.702 1.00 0.00 H new ATOM 0 HA LEU A 18 -15.824 3.604 -18.889 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -15.688 5.153 -17.091 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -17.395 5.021 -17.465 1.00 0.00 H new ATOM 0 HG LEU A 18 -16.078 3.597 -15.155 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -17.061 5.424 -13.709 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -15.855 6.056 -14.855 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -17.591 6.269 -15.183 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -18.351 3.421 -14.196 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -19.017 4.142 -15.681 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -18.192 2.566 -15.749 1.00 0.00 H new ATOM 274 N GLU A 19 -15.230 1.034 -17.467 1.00 0.00 N ATOM 275 CA GLU A 19 -14.114 0.058 -17.356 1.00 0.00 C ATOM 276 C GLU A 19 -13.345 -0.069 -18.704 1.00 0.00 C ATOM 277 O GLU A 19 -12.140 0.186 -18.727 1.00 0.00 O ATOM 278 CB GLU A 19 -14.656 -1.288 -16.805 1.00 0.00 C ATOM 279 CG GLU A 19 -13.624 -2.336 -16.329 1.00 0.00 C ATOM 280 CD GLU A 19 -12.863 -3.067 -17.445 1.00 0.00 C ATOM 281 OE1 GLU A 19 -13.476 -3.900 -18.149 1.00 0.00 O ATOM 282 OE2 GLU A 19 -11.655 -2.802 -17.629 1.00 0.00 O ATOM 0 H GLU A 19 -16.143 0.591 -17.568 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.373 0.415 -16.641 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -15.319 -1.066 -15.969 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -15.267 -1.747 -17.582 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -12.899 -1.840 -15.683 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -14.140 -3.077 -15.719 1.00 0.00 H new ATOM 289 N ASP A 20 -14.032 -0.446 -19.808 1.00 0.00 N ATOM 290 CA ASP A 20 -13.435 -0.498 -21.170 1.00 0.00 C ATOM 291 C ASP A 20 -12.923 0.872 -21.716 1.00 0.00 C ATOM 292 O ASP A 20 -11.819 0.906 -22.258 1.00 0.00 O ATOM 293 CB ASP A 20 -14.449 -1.188 -22.122 1.00 0.00 C ATOM 294 CG ASP A 20 -13.918 -1.533 -23.525 1.00 0.00 C ATOM 295 OD1 ASP A 20 -12.888 -2.234 -23.633 1.00 0.00 O ATOM 296 OD2 ASP A 20 -14.531 -1.097 -24.524 1.00 0.00 O ATOM 0 H ASP A 20 -15.013 -0.723 -19.783 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.520 -1.088 -21.110 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -14.797 -2.106 -21.649 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -15.317 -0.538 -22.232 1.00 0.00 H new ATOM 301 N LYS A 21 -13.675 1.981 -21.553 1.00 0.00 N ATOM 302 CA LYS A 21 -13.207 3.354 -21.872 1.00 0.00 C ATOM 303 C LYS A 21 -11.880 3.794 -21.169 1.00 0.00 C ATOM 304 O LYS A 21 -10.965 4.242 -21.861 1.00 0.00 O ATOM 305 CB LYS A 21 -14.401 4.283 -21.540 1.00 0.00 C ATOM 306 CG LYS A 21 -14.358 5.679 -22.183 1.00 0.00 C ATOM 307 CD LYS A 21 -15.651 6.473 -21.903 1.00 0.00 C ATOM 308 CE LYS A 21 -15.833 7.028 -20.474 1.00 0.00 C ATOM 309 NZ LYS A 21 -14.861 8.082 -20.125 1.00 0.00 N ATOM 0 H LYS A 21 -14.630 1.953 -21.195 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.922 3.406 -22.923 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.321 3.788 -21.852 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.454 4.403 -20.458 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.501 6.231 -21.798 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.217 5.580 -23.259 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.693 7.310 -22.600 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -16.501 5.828 -22.127 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.842 7.427 -20.373 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.742 6.209 -19.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.039 8.410 -19.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.896 7.700 -20.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.962 8.880 -20.784 1.00 0.00 H new ATOM 323 N ALA A 22 -11.758 3.628 -19.834 1.00 0.00 N ATOM 324 CA ALA A 22 -10.486 3.868 -19.096 1.00 0.00 C ATOM 325 C ALA A 22 -9.292 2.927 -19.444 1.00 0.00 C ATOM 326 O ALA A 22 -8.164 3.409 -19.563 1.00 0.00 O ATOM 327 CB ALA A 22 -10.788 3.800 -17.591 1.00 0.00 C ATOM 0 H ALA A 22 -12.528 3.327 -19.237 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.140 4.852 -19.414 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.871 3.973 -17.028 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.522 4.563 -17.332 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.186 2.816 -17.344 1.00 0.00 H new ATOM 333 N ARG A 23 -9.540 1.615 -19.628 1.00 0.00 N ATOM 334 CA ARG A 23 -8.550 0.640 -20.169 1.00 0.00 C ATOM 335 C ARG A 23 -7.993 0.983 -21.591 1.00 0.00 C ATOM 336 O ARG A 23 -6.778 0.932 -21.787 1.00 0.00 O ATOM 337 CB ARG A 23 -9.219 -0.756 -20.067 1.00 0.00 C ATOM 338 CG ARG A 23 -8.328 -1.968 -20.430 1.00 0.00 C ATOM 339 CD ARG A 23 -8.973 -3.338 -20.140 1.00 0.00 C ATOM 340 NE ARG A 23 -10.167 -3.589 -20.985 1.00 0.00 N ATOM 341 CZ ARG A 23 -11.065 -4.570 -20.768 1.00 0.00 C ATOM 342 NH1 ARG A 23 -10.957 -5.478 -19.800 1.00 0.00 N ATOM 343 NH2 ARG A 23 -12.115 -4.638 -21.564 1.00 0.00 N ATOM 0 H ARG A 23 -10.440 1.190 -19.405 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.636 0.673 -19.576 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.580 -0.889 -19.047 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.093 -0.766 -20.718 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.076 -1.915 -21.489 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.392 -1.895 -19.876 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.239 -4.126 -20.309 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.258 -3.388 -19.089 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.318 -2.976 -21.786 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.157 -5.456 -19.167 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.674 -6.195 -19.691 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.229 -3.960 -22.317 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.813 -5.369 -21.426 1.00 0.00 H new ATOM 357 N GLU A 24 -8.862 1.368 -22.547 1.00 0.00 N ATOM 358 CA GLU A 24 -8.456 1.924 -23.871 1.00 0.00 C ATOM 359 C GLU A 24 -7.651 3.262 -23.810 1.00 0.00 C ATOM 360 O GLU A 24 -6.666 3.387 -24.542 1.00 0.00 O ATOM 361 CB GLU A 24 -9.713 2.099 -24.770 1.00 0.00 C ATOM 362 CG GLU A 24 -10.386 0.788 -25.238 1.00 0.00 C ATOM 363 CD GLU A 24 -11.720 1.037 -25.945 1.00 0.00 C ATOM 364 OE1 GLU A 24 -12.734 1.279 -25.252 1.00 0.00 O ATOM 365 OE2 GLU A 24 -11.762 0.993 -27.194 1.00 0.00 O ATOM 0 H GLU A 24 -9.873 1.305 -22.430 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.766 1.196 -24.296 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.449 2.690 -24.224 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -9.431 2.676 -25.651 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.714 0.258 -25.913 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.550 0.139 -24.377 1.00 0.00 H new ATOM 372 N LEU A 25 -8.044 4.238 -22.958 1.00 0.00 N ATOM 373 CA LEU A 25 -7.303 5.520 -22.785 1.00 0.00 C ATOM 374 C LEU A 25 -5.896 5.347 -22.131 1.00 0.00 C ATOM 375 O LEU A 25 -4.916 5.815 -22.708 1.00 0.00 O ATOM 376 CB LEU A 25 -8.189 6.563 -22.033 1.00 0.00 C ATOM 377 CG LEU A 25 -9.033 7.530 -22.914 1.00 0.00 C ATOM 378 CD1 LEU A 25 -10.094 6.845 -23.799 1.00 0.00 C ATOM 379 CD2 LEU A 25 -9.708 8.609 -22.044 1.00 0.00 C ATOM 0 H LEU A 25 -8.876 4.165 -22.373 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.095 5.905 -23.783 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.869 6.021 -21.376 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.540 7.163 -21.395 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.314 7.980 -23.599 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.630 7.600 -24.375 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.605 6.148 -24.480 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.798 6.302 -23.169 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.293 9.275 -22.679 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.364 8.132 -21.316 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.944 9.185 -21.521 1.00 0.00 H new ATOM 391 N ILE A 26 -5.791 4.672 -20.968 1.00 0.00 N ATOM 392 CA ILE A 26 -4.504 4.444 -20.238 1.00 0.00 C ATOM 393 C ILE A 26 -3.488 3.562 -21.046 1.00 0.00 C ATOM 394 O ILE A 26 -2.325 3.957 -21.134 1.00 0.00 O ATOM 395 CB ILE A 26 -4.812 3.953 -18.776 1.00 0.00 C ATOM 396 CG1 ILE A 26 -5.481 5.085 -17.933 1.00 0.00 C ATOM 397 CG2 ILE A 26 -3.574 3.409 -18.012 1.00 0.00 C ATOM 398 CD1 ILE A 26 -6.208 4.620 -16.670 1.00 0.00 C ATOM 0 H ILE A 26 -6.597 4.262 -20.496 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.970 5.389 -20.143 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.500 3.117 -18.900 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.713 5.803 -17.646 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.192 5.615 -18.567 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.873 3.092 -17.013 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.157 2.559 -18.553 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.821 4.194 -17.933 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.636 5.482 -16.158 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.004 3.927 -16.943 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.502 4.119 -16.008 1.00 0.00 H new ATOM 410 N SER A 27 -3.900 2.412 -21.626 1.00 0.00 N ATOM 411 CA SER A 27 -3.024 1.573 -22.502 1.00 0.00 C ATOM 412 C SER A 27 -2.466 2.261 -23.791 1.00 0.00 C ATOM 413 O SER A 27 -1.294 2.056 -24.122 1.00 0.00 O ATOM 414 CB SER A 27 -3.746 0.257 -22.868 1.00 0.00 C ATOM 415 OG SER A 27 -4.062 -0.507 -21.707 1.00 0.00 O ATOM 0 H SER A 27 -4.840 2.034 -21.507 1.00 0.00 H new ATOM 0 HA SER A 27 -2.138 1.383 -21.896 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.661 0.483 -23.416 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.114 -0.333 -23.532 1.00 0.00 H new ATOM 0 HG SER A 27 -4.974 -0.297 -21.415 1.00 0.00 H new ATOM 421 N ARG A 28 -3.278 3.083 -24.485 1.00 0.00 N ATOM 422 CA ARG A 28 -2.809 3.966 -25.595 1.00 0.00 C ATOM 423 C ARG A 28 -1.841 5.119 -25.152 1.00 0.00 C ATOM 424 O ARG A 28 -0.876 5.407 -25.864 1.00 0.00 O ATOM 425 CB ARG A 28 -4.076 4.499 -26.319 1.00 0.00 C ATOM 426 CG ARG A 28 -3.830 5.259 -27.644 1.00 0.00 C ATOM 427 CD ARG A 28 -5.113 5.735 -28.357 1.00 0.00 C ATOM 428 NE ARG A 28 -5.802 6.848 -27.648 1.00 0.00 N ATOM 429 CZ ARG A 28 -6.956 6.738 -26.959 1.00 0.00 C ATOM 430 NH1 ARG A 28 -7.644 5.606 -26.826 1.00 0.00 N ATOM 431 NH2 ARG A 28 -7.432 7.823 -26.379 1.00 0.00 N ATOM 0 H ARG A 28 -4.278 3.161 -24.300 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.189 3.377 -26.271 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.735 3.655 -26.524 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.609 5.161 -25.637 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.201 6.125 -27.440 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.272 4.612 -28.321 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.861 6.058 -29.367 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.800 4.894 -28.453 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.366 7.769 -27.687 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.304 4.748 -27.261 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.511 5.596 -26.289 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.930 8.707 -26.460 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.303 7.778 -25.849 1.00 0.00 H new ATOM 445 N ILE A 29 -2.102 5.756 -23.992 1.00 0.00 N ATOM 446 CA ILE A 29 -1.274 6.850 -23.414 1.00 0.00 C ATOM 447 C ILE A 29 0.055 6.249 -22.860 1.00 0.00 C ATOM 448 O ILE A 29 1.051 6.229 -23.590 1.00 0.00 O ATOM 449 CB ILE A 29 -2.196 7.713 -22.471 1.00 0.00 C ATOM 450 CG1 ILE A 29 -3.271 8.538 -23.247 1.00 0.00 C ATOM 451 CG2 ILE A 29 -1.472 8.643 -21.468 1.00 0.00 C ATOM 452 CD1 ILE A 29 -2.766 9.667 -24.160 1.00 0.00 C ATOM 0 H ILE A 29 -2.910 5.524 -23.414 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.905 7.580 -24.135 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.681 6.939 -21.876 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.853 7.846 -23.856 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.954 8.973 -22.518 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.210 9.184 -20.876 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.843 8.046 -20.807 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.852 9.355 -22.014 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.615 10.157 -24.637 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.213 10.395 -23.566 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.111 9.251 -24.925 1.00 0.00 H new