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 -7:sc= 0.165 USER MOD ----------------------------------------------------------------- ATOM 200 N PHE A 14 -25.636 2.189 -20.113 1.00 0.00 N ATOM 201 CA PHE A 14 -24.598 2.314 -19.050 1.00 0.00 C ATOM 202 C PHE A 14 -23.974 0.907 -18.771 1.00 0.00 C ATOM 203 O PHE A 14 -24.323 0.212 -17.811 1.00 0.00 O ATOM 204 CB PHE A 14 -25.244 2.991 -17.804 1.00 0.00 C ATOM 205 CG PHE A 14 -24.247 3.434 -16.716 1.00 0.00 C ATOM 206 CD1 PHE A 14 -23.543 4.636 -16.856 1.00 0.00 C ATOM 207 CD2 PHE A 14 -24.035 2.643 -15.581 1.00 0.00 C ATOM 208 CE1 PHE A 14 -22.634 5.035 -15.879 1.00 0.00 C ATOM 209 CE2 PHE A 14 -23.122 3.043 -14.608 1.00 0.00 C ATOM 210 CZ PHE A 14 -22.423 4.237 -14.757 1.00 0.00 C ATOM 0 HA PHE A 14 -23.770 2.952 -19.358 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -25.809 3.862 -18.134 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -25.958 2.297 -17.361 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -23.705 5.256 -17.725 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -24.581 1.719 -15.459 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -22.093 5.963 -15.991 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -22.956 2.426 -13.737 1.00 0.00 H new ATOM 0 HZ PHE A 14 -21.716 4.545 -14.001 1.00 0.00 H new ATOM 220 N GLY A 15 -23.058 0.509 -19.663 1.00 0.00 N ATOM 221 CA GLY A 15 -22.554 -0.876 -19.756 1.00 0.00 C ATOM 222 C GLY A 15 -21.657 -1.001 -21.005 1.00 0.00 C ATOM 223 O GLY A 15 -20.442 -1.160 -20.872 1.00 0.00 O ATOM 0 H GLY A 15 -22.640 1.140 -20.347 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -21.989 -1.132 -18.860 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -23.387 -1.576 -19.819 1.00 0.00 H new ATOM 227 N ASN A 16 -22.260 -0.866 -22.205 1.00 0.00 N ATOM 228 CA ASN A 16 -21.527 -0.635 -23.483 1.00 0.00 C ATOM 229 C ASN A 16 -20.638 0.655 -23.533 1.00 0.00 C ATOM 230 O ASN A 16 -19.541 0.593 -24.098 1.00 0.00 O ATOM 231 CB ASN A 16 -22.569 -0.641 -24.641 1.00 0.00 C ATOM 232 CG ASN A 16 -21.979 -0.805 -26.056 1.00 0.00 C ATOM 233 OD1 ASN A 16 -21.677 0.173 -26.739 1.00 0.00 O ATOM 234 ND2 ASN A 16 -21.802 -2.033 -26.521 1.00 0.00 N ATOM 0 H ASN A 16 -23.272 -0.913 -22.323 1.00 0.00 H new ATOM 0 HA ASN A 16 -20.804 -1.445 -23.583 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -23.279 -1.449 -24.465 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -23.132 0.291 -24.606 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -21.412 -2.174 -27.453 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -22.056 -2.837 -25.947 1.00 0.00 H new ATOM 241 N THR A 17 -21.085 1.794 -22.952 1.00 0.00 N ATOM 242 CA THR A 17 -20.265 3.037 -22.825 1.00 0.00 C ATOM 243 C THR A 17 -18.972 2.803 -21.977 1.00 0.00 C ATOM 244 O THR A 17 -17.880 2.970 -22.523 1.00 0.00 O ATOM 245 CB THR A 17 -21.140 4.232 -22.331 1.00 0.00 C ATOM 246 OG1 THR A 17 -22.252 4.416 -23.205 1.00 0.00 O ATOM 247 CG2 THR A 17 -20.401 5.583 -22.260 1.00 0.00 C ATOM 0 H THR A 17 -22.021 1.884 -22.557 1.00 0.00 H new ATOM 0 HA THR A 17 -19.904 3.313 -23.815 1.00 0.00 H new ATOM 0 HB THR A 17 -21.438 3.957 -21.319 1.00 0.00 H new ATOM 0 HG1 THR A 17 -22.797 5.166 -22.888 1.00 0.00 H new ATOM 0 HG21 THR A 17 -21.086 6.354 -21.907 1.00 0.00 H new ATOM 0 HG22 THR A 17 -19.560 5.502 -21.571 1.00 0.00 H new ATOM 0 HG23 THR A 17 -20.034 5.849 -23.251 1.00 0.00 H new ATOM 255 N LEU A 18 -19.089 2.364 -20.705 1.00 0.00 N ATOM 256 CA LEU A 18 -17.922 1.909 -19.887 1.00 0.00 C ATOM 257 C LEU A 18 -17.407 0.445 -20.135 1.00 0.00 C ATOM 258 O LEU A 18 -16.843 -0.184 -19.236 1.00 0.00 O ATOM 259 CB LEU A 18 -18.176 2.237 -18.388 1.00 0.00 C ATOM 260 CG LEU A 18 -19.354 1.493 -17.687 1.00 0.00 C ATOM 261 CD1 LEU A 18 -19.011 1.151 -16.225 1.00 0.00 C ATOM 262 CD2 LEU A 18 -20.665 2.303 -17.735 1.00 0.00 C ATOM 0 H LEU A 18 -19.981 2.312 -20.212 1.00 0.00 H new ATOM 0 HA LEU A 18 -17.069 2.486 -20.246 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -17.262 2.020 -17.835 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -18.354 3.309 -18.302 1.00 0.00 H new ATOM 0 HG LEU A 18 -19.505 0.568 -18.243 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -19.853 0.633 -15.765 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -18.131 0.508 -16.199 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -18.806 2.069 -15.675 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -21.456 1.745 -17.235 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -20.521 3.259 -17.231 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -20.946 2.479 -18.773 1.00 0.00 H new ATOM 274 N GLU A 19 -17.513 -0.049 -21.380 1.00 0.00 N ATOM 275 CA GLU A 19 -16.699 -1.173 -21.908 1.00 0.00 C ATOM 276 C GLU A 19 -15.421 -0.591 -22.586 1.00 0.00 C ATOM 277 O GLU A 19 -14.322 -0.795 -22.064 1.00 0.00 O ATOM 278 CB GLU A 19 -17.592 -2.084 -22.793 1.00 0.00 C ATOM 279 CG GLU A 19 -17.032 -3.468 -23.188 1.00 0.00 C ATOM 280 CD GLU A 19 -15.881 -3.458 -24.202 1.00 0.00 C ATOM 281 OE1 GLU A 19 -16.096 -3.042 -25.362 1.00 0.00 O ATOM 282 OE2 GLU A 19 -14.756 -3.864 -23.840 1.00 0.00 O ATOM 0 H GLU A 19 -18.174 0.322 -22.063 1.00 0.00 H new ATOM 0 HA GLU A 19 -16.331 -1.832 -21.121 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -18.535 -2.240 -22.270 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -17.822 -1.541 -23.709 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -16.690 -3.972 -22.284 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -17.847 -4.065 -23.598 1.00 0.00 H new ATOM 289 N ASP A 20 -15.570 0.158 -23.703 1.00 0.00 N ATOM 290 CA ASP A 20 -14.454 0.919 -24.331 1.00 0.00 C ATOM 291 C ASP A 20 -13.916 2.115 -23.476 1.00 0.00 C ATOM 292 O ASP A 20 -12.699 2.295 -23.434 1.00 0.00 O ATOM 293 CB ASP A 20 -14.885 1.351 -25.758 1.00 0.00 C ATOM 294 CG ASP A 20 -13.729 1.826 -26.653 1.00 0.00 C ATOM 295 OD1 ASP A 20 -13.049 0.974 -27.267 1.00 0.00 O ATOM 296 OD2 ASP A 20 -13.492 3.052 -26.734 1.00 0.00 O ATOM 0 H ASP A 20 -16.458 0.255 -24.195 1.00 0.00 H new ATOM 0 HA ASP A 20 -13.595 0.251 -24.392 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -15.383 0.512 -26.244 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -15.618 2.153 -25.676 1.00 0.00 H new ATOM 301 N LYS A 21 -14.779 2.905 -22.800 1.00 0.00 N ATOM 302 CA LYS A 21 -14.338 3.976 -21.857 1.00 0.00 C ATOM 303 C LYS A 21 -13.559 3.478 -20.597 1.00 0.00 C ATOM 304 O LYS A 21 -12.601 4.148 -20.209 1.00 0.00 O ATOM 305 CB LYS A 21 -15.543 4.881 -21.471 1.00 0.00 C ATOM 306 CG LYS A 21 -15.220 6.283 -20.909 1.00 0.00 C ATOM 307 CD LYS A 21 -14.602 7.257 -21.932 1.00 0.00 C ATOM 308 CE LYS A 21 -14.518 8.692 -21.388 1.00 0.00 C ATOM 309 NZ LYS A 21 -13.896 9.605 -22.364 1.00 0.00 N ATOM 0 H LYS A 21 -15.792 2.826 -22.886 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.600 4.563 -22.404 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -16.168 5.007 -22.355 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -16.141 4.350 -20.731 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -16.137 6.723 -20.516 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.533 6.174 -20.070 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.603 6.913 -22.202 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.198 7.250 -22.844 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.518 9.048 -21.142 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.941 8.698 -20.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.855 10.564 -21.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.932 9.278 -22.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.461 9.617 -23.237 1.00 0.00 H new ATOM 323 N ALA A 22 -13.911 2.317 -19.990 1.00 0.00 N ATOM 324 CA ALA A 22 -13.047 1.656 -18.969 1.00 0.00 C ATOM 325 C ALA A 22 -11.641 1.214 -19.480 1.00 0.00 C ATOM 326 O ALA A 22 -10.651 1.505 -18.807 1.00 0.00 O ATOM 327 CB ALA A 22 -13.804 0.479 -18.336 1.00 0.00 C ATOM 0 H ALA A 22 -14.780 1.819 -20.185 1.00 0.00 H new ATOM 0 HA ALA A 22 -12.833 2.416 -18.218 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -13.171 -0.002 -17.591 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.713 0.846 -17.858 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.067 -0.243 -19.109 1.00 0.00 H new ATOM 333 N ARG A 23 -11.550 0.586 -20.674 1.00 0.00 N ATOM 334 CA ARG A 23 -10.268 0.368 -21.413 1.00 0.00 C ATOM 335 C ARG A 23 -9.396 1.638 -21.708 1.00 0.00 C ATOM 336 O ARG A 23 -8.168 1.517 -21.699 1.00 0.00 O ATOM 337 CB ARG A 23 -10.572 -0.380 -22.741 1.00 0.00 C ATOM 338 CG ARG A 23 -10.984 -1.868 -22.604 1.00 0.00 C ATOM 339 CD ARG A 23 -11.755 -2.442 -23.810 1.00 0.00 C ATOM 340 NE ARG A 23 -11.000 -2.391 -25.088 1.00 0.00 N ATOM 341 CZ ARG A 23 -11.565 -2.359 -26.311 1.00 0.00 C ATOM 342 NH1 ARG A 23 -12.878 -2.403 -26.529 1.00 0.00 N ATOM 343 NH2 ARG A 23 -10.768 -2.279 -27.359 1.00 0.00 N ATOM 0 H ARG A 23 -12.364 0.211 -21.162 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.652 -0.220 -20.733 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.370 0.151 -23.259 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.688 -0.325 -23.376 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.086 -2.466 -22.448 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.600 -1.979 -21.712 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.022 -3.477 -23.598 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.688 -1.890 -23.928 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.981 -2.379 -25.036 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.524 -2.465 -25.742 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.238 -2.375 -27.483 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.757 -2.243 -27.229 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.163 -2.253 -28.299 1.00 0.00 H new ATOM 357 N GLU A 24 -9.994 2.832 -21.927 1.00 0.00 N ATOM 358 CA GLU A 24 -9.249 4.128 -21.947 1.00 0.00 C ATOM 359 C GLU A 24 -8.561 4.509 -20.595 1.00 0.00 C ATOM 360 O GLU A 24 -7.428 4.996 -20.631 1.00 0.00 O ATOM 361 CB GLU A 24 -10.145 5.304 -22.440 1.00 0.00 C ATOM 362 CG GLU A 24 -10.714 5.221 -23.875 1.00 0.00 C ATOM 363 CD GLU A 24 -9.656 5.200 -24.985 1.00 0.00 C ATOM 364 OE1 GLU A 24 -9.175 6.283 -25.385 1.00 0.00 O ATOM 365 OE2 GLU A 24 -9.301 4.097 -25.458 1.00 0.00 O ATOM 0 H GLU A 24 -10.995 2.932 -22.094 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.443 3.961 -22.661 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.985 5.398 -21.751 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -9.565 6.223 -22.362 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -11.325 4.322 -23.957 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.375 6.072 -24.039 1.00 0.00 H new ATOM 372 N LEU A 25 -9.198 4.263 -19.426 1.00 0.00 N ATOM 373 CA LEU A 25 -8.520 4.349 -18.100 1.00 0.00 C ATOM 374 C LEU A 25 -7.415 3.267 -17.842 1.00 0.00 C ATOM 375 O LEU A 25 -6.441 3.596 -17.161 1.00 0.00 O ATOM 376 CB LEU A 25 -9.546 4.370 -16.925 1.00 0.00 C ATOM 377 CG LEU A 25 -10.402 5.645 -16.665 1.00 0.00 C ATOM 378 CD1 LEU A 25 -9.567 6.928 -16.471 1.00 0.00 C ATOM 379 CD2 LEU A 25 -11.531 5.869 -17.688 1.00 0.00 C ATOM 0 H LEU A 25 -10.183 4.002 -19.369 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.991 5.302 -18.137 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.237 3.542 -17.082 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.995 4.156 -16.009 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.885 5.431 -15.712 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.233 7.773 -16.295 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.904 6.804 -15.615 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.973 7.115 -17.366 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.077 6.777 -17.434 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.103 5.970 -18.686 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.212 5.018 -17.670 1.00 0.00 H new ATOM 391 N ILE A 26 -7.519 2.026 -18.373 1.00 0.00 N ATOM 392 CA ILE A 26 -6.425 1.001 -18.302 1.00 0.00 C ATOM 393 C ILE A 26 -5.151 1.444 -19.103 1.00 0.00 C ATOM 394 O ILE A 26 -4.061 1.424 -18.527 1.00 0.00 O ATOM 395 CB ILE A 26 -6.921 -0.443 -18.700 1.00 0.00 C ATOM 396 CG1 ILE A 26 -8.244 -0.935 -18.035 1.00 0.00 C ATOM 397 CG2 ILE A 26 -5.831 -1.531 -18.514 1.00 0.00 C ATOM 398 CD1 ILE A 26 -8.309 -0.933 -16.500 1.00 0.00 C ATOM 0 H ILE A 26 -8.353 1.699 -18.861 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.126 0.936 -17.256 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.145 -0.308 -19.758 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.059 -0.314 -18.407 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.436 -1.952 -18.379 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.233 -2.502 -18.804 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.970 -1.293 -19.138 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.524 -1.563 -17.469 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.284 -1.298 -16.177 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.528 -1.581 -16.102 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.161 0.082 -16.131 1.00 0.00 H new ATOM 410 N SER A 27 -5.284 1.858 -20.384 1.00 0.00 N ATOM 411 CA SER A 27 -4.173 2.468 -21.175 1.00 0.00 C ATOM 412 C SER A 27 -3.511 3.748 -20.565 1.00 0.00 C ATOM 413 O SER A 27 -2.281 3.834 -20.542 1.00 0.00 O ATOM 414 CB SER A 27 -4.635 2.687 -22.634 1.00 0.00 C ATOM 415 OG SER A 27 -5.695 3.635 -22.733 1.00 0.00 O ATOM 0 H SER A 27 -6.159 1.782 -20.903 1.00 0.00 H new ATOM 0 HA SER A 27 -3.359 1.744 -21.143 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.790 3.027 -23.232 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.961 1.736 -23.055 1.00 0.00 H new ATOM 0 HG SER A 27 -6.004 3.875 -21.835 1.00 0.00 H new ATOM 421 N ARG A 28 -4.311 4.695 -20.029 1.00 0.00 N ATOM 422 CA ARG A 28 -3.819 5.836 -19.200 1.00 0.00 C ATOM 423 C ARG A 28 -3.000 5.440 -17.924 1.00 0.00 C ATOM 424 O ARG A 28 -1.979 6.073 -17.652 1.00 0.00 O ATOM 425 CB ARG A 28 -5.057 6.713 -18.854 1.00 0.00 C ATOM 426 CG ARG A 28 -4.760 8.071 -18.181 1.00 0.00 C ATOM 427 CD ARG A 28 -6.052 8.828 -17.819 1.00 0.00 C ATOM 428 NE ARG A 28 -5.745 10.110 -17.143 1.00 0.00 N ATOM 429 CZ ARG A 28 -6.676 10.941 -16.632 1.00 0.00 C ATOM 430 NH1 ARG A 28 -7.987 10.708 -16.676 1.00 0.00 N ATOM 431 NH2 ARG A 28 -6.262 12.052 -16.052 1.00 0.00 N ATOM 0 H ARG A 28 -5.323 4.697 -20.155 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.085 6.388 -19.787 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.613 6.900 -19.773 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.711 6.140 -18.197 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.170 7.908 -17.279 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.156 8.683 -18.850 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.631 9.019 -18.723 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.670 8.209 -17.169 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.766 10.382 -17.059 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.339 9.858 -17.116 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.638 11.380 -16.269 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.265 12.260 -16.001 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.939 12.703 -15.655 1.00 0.00 H new ATOM 445 N ILE A 29 -3.435 4.411 -17.169 1.00 0.00 N ATOM 446 CA ILE A 29 -2.703 3.851 -15.992 1.00 0.00 C ATOM 447 C ILE A 29 -1.305 3.272 -16.364 1.00 0.00 C ATOM 448 O ILE A 29 -0.285 3.781 -15.895 1.00 0.00 O ATOM 449 CB ILE A 29 -3.673 2.882 -15.211 1.00 0.00 C ATOM 450 CG1 ILE A 29 -4.703 3.649 -14.333 1.00 0.00 C ATOM 451 CG2 ILE A 29 -3.008 1.746 -14.383 1.00 0.00 C ATOM 452 CD1 ILE A 29 -4.118 4.422 -13.142 1.00 0.00 C ATOM 0 H ILE A 29 -4.316 3.932 -17.354 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.433 4.648 -15.299 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.188 2.372 -16.026 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.243 4.351 -14.968 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.434 2.934 -13.955 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.780 1.151 -13.895 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.423 1.108 -15.045 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.354 2.181 -13.628 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.923 4.918 -12.600 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.605 3.729 -12.475 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.411 5.168 -13.504 1.00 0.00 H new