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 -19.346 -3.246 -18.304 1.00 0.00 N ATOM 201 CA PHE A 14 -17.948 -3.021 -17.845 1.00 0.00 C ATOM 202 C PHE A 14 -16.938 -2.672 -18.991 1.00 0.00 C ATOM 203 O PHE A 14 -15.998 -1.917 -18.731 1.00 0.00 O ATOM 204 CB PHE A 14 -17.488 -4.219 -16.968 1.00 0.00 C ATOM 205 CG PHE A 14 -16.186 -3.964 -16.188 1.00 0.00 C ATOM 206 CD1 PHE A 14 -16.203 -3.144 -15.054 1.00 0.00 C ATOM 207 CD2 PHE A 14 -14.967 -4.479 -16.646 1.00 0.00 C ATOM 208 CE1 PHE A 14 -15.016 -2.835 -14.394 1.00 0.00 C ATOM 209 CE2 PHE A 14 -13.782 -4.170 -15.982 1.00 0.00 C ATOM 210 CZ PHE A 14 -13.807 -3.347 -14.859 1.00 0.00 C ATOM 0 HA PHE A 14 -17.950 -2.120 -17.232 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -18.281 -4.463 -16.261 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -17.351 -5.092 -17.607 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -17.140 -2.749 -14.689 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -14.945 -5.118 -17.517 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -15.033 -2.198 -13.522 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -12.844 -4.569 -16.338 1.00 0.00 H new ATOM 0 HZ PHE A 14 -12.887 -3.105 -14.348 1.00 0.00 H new ATOM 220 N GLY A 15 -17.133 -3.151 -20.241 1.00 0.00 N ATOM 221 CA GLY A 15 -16.518 -2.509 -21.440 1.00 0.00 C ATOM 222 C GLY A 15 -16.873 -1.014 -21.679 1.00 0.00 C ATOM 223 O GLY A 15 -15.982 -0.230 -22.010 1.00 0.00 O ATOM 0 H GLY A 15 -17.703 -3.970 -20.451 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -15.435 -2.594 -21.356 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -16.815 -3.076 -22.322 1.00 0.00 H new ATOM 227 N ASN A 16 -18.147 -0.627 -21.462 1.00 0.00 N ATOM 228 CA ASN A 16 -18.571 0.801 -21.355 1.00 0.00 C ATOM 229 C ASN A 16 -17.991 1.595 -20.134 1.00 0.00 C ATOM 230 O ASN A 16 -17.741 2.794 -20.284 1.00 0.00 O ATOM 231 CB ASN A 16 -20.126 0.889 -21.364 1.00 0.00 C ATOM 232 CG ASN A 16 -20.819 0.482 -22.680 1.00 0.00 C ATOM 233 OD1 ASN A 16 -21.240 -0.660 -22.857 1.00 0.00 O ATOM 234 ND2 ASN A 16 -20.953 1.401 -23.626 1.00 0.00 N ATOM 0 H ASN A 16 -18.916 -1.288 -21.355 1.00 0.00 H new ATOM 0 HA ASN A 16 -18.142 1.291 -22.229 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -20.510 0.257 -20.564 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -20.413 1.913 -21.127 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -21.408 1.163 -24.508 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -20.601 2.346 -23.472 1.00 0.00 H new ATOM 241 N THR A 17 -17.747 0.960 -18.963 1.00 0.00 N ATOM 242 CA THR A 17 -17.005 1.566 -17.822 1.00 0.00 C ATOM 243 C THR A 17 -15.532 1.937 -18.188 1.00 0.00 C ATOM 244 O THR A 17 -15.154 3.099 -18.019 1.00 0.00 O ATOM 245 CB THR A 17 -17.108 0.632 -16.573 1.00 0.00 C ATOM 246 OG1 THR A 17 -18.463 0.294 -16.298 1.00 0.00 O ATOM 247 CG2 THR A 17 -16.545 1.238 -15.283 1.00 0.00 C ATOM 0 H THR A 17 -18.060 0.007 -18.778 1.00 0.00 H new ATOM 0 HA THR A 17 -17.475 2.517 -17.573 1.00 0.00 H new ATOM 0 HB THR A 17 -16.511 -0.238 -16.845 1.00 0.00 H new ATOM 0 HG1 THR A 17 -18.501 -0.292 -15.514 1.00 0.00 H new ATOM 0 HG21 THR A 17 -16.656 0.524 -14.467 1.00 0.00 H new ATOM 0 HG22 THR A 17 -15.489 1.470 -15.421 1.00 0.00 H new ATOM 0 HG23 THR A 17 -17.089 2.152 -15.043 1.00 0.00 H new ATOM 255 N LEU A 18 -14.733 0.982 -18.717 1.00 0.00 N ATOM 256 CA LEU A 18 -13.374 1.278 -19.270 1.00 0.00 C ATOM 257 C LEU A 18 -13.256 2.022 -20.642 1.00 0.00 C ATOM 258 O LEU A 18 -12.142 2.317 -21.082 1.00 0.00 O ATOM 259 CB LEU A 18 -12.430 0.051 -19.099 1.00 0.00 C ATOM 260 CG LEU A 18 -12.635 -1.224 -19.974 1.00 0.00 C ATOM 261 CD1 LEU A 18 -12.151 -1.056 -21.429 1.00 0.00 C ATOM 262 CD2 LEU A 18 -11.908 -2.422 -19.330 1.00 0.00 C ATOM 0 H LEU A 18 -14.998 -0.001 -18.776 1.00 0.00 H new ATOM 0 HA LEU A 18 -13.014 2.090 -18.638 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.412 0.400 -19.270 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -12.489 -0.260 -18.056 1.00 0.00 H new ATOM 0 HG LEU A 18 -13.710 -1.399 -20.015 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -12.324 -1.981 -21.979 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -12.700 -0.243 -21.904 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.086 -0.825 -21.434 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -12.054 -3.310 -19.945 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.843 -2.204 -19.255 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -12.312 -2.600 -18.334 1.00 0.00 H new ATOM 274 N GLU A 19 -14.391 2.384 -21.263 1.00 0.00 N ATOM 275 CA GLU A 19 -14.455 3.367 -22.377 1.00 0.00 C ATOM 276 C GLU A 19 -14.336 4.829 -21.848 1.00 0.00 C ATOM 277 O GLU A 19 -13.427 5.541 -22.280 1.00 0.00 O ATOM 278 CB GLU A 19 -15.715 3.094 -23.243 1.00 0.00 C ATOM 279 CG GLU A 19 -15.804 3.804 -24.614 1.00 0.00 C ATOM 280 CD GLU A 19 -16.133 5.303 -24.564 1.00 0.00 C ATOM 281 OE1 GLU A 19 -17.288 5.659 -24.243 1.00 0.00 O ATOM 282 OE2 GLU A 19 -15.236 6.130 -24.842 1.00 0.00 O ATOM 0 H GLU A 19 -15.303 2.004 -21.009 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.596 3.242 -23.036 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -15.779 2.020 -23.415 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -16.592 3.376 -22.660 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -14.853 3.676 -25.132 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -16.564 3.303 -25.214 1.00 0.00 H new ATOM 289 N ASP A 20 -15.217 5.260 -20.918 1.00 0.00 N ATOM 290 CA ASP A 20 -15.105 6.580 -20.225 1.00 0.00 C ATOM 291 C ASP A 20 -13.811 6.829 -19.388 1.00 0.00 C ATOM 292 O ASP A 20 -13.264 7.933 -19.434 1.00 0.00 O ATOM 293 CB ASP A 20 -16.400 6.872 -19.418 1.00 0.00 C ATOM 294 CG ASP A 20 -16.739 5.970 -18.215 1.00 0.00 C ATOM 295 OD1 ASP A 20 -16.166 6.172 -17.122 1.00 0.00 O ATOM 296 OD2 ASP A 20 -17.585 5.059 -18.362 1.00 0.00 O ATOM 0 H ASP A 20 -16.025 4.712 -20.622 1.00 0.00 H new ATOM 0 HA ASP A 20 -14.997 7.308 -21.029 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -16.340 7.898 -19.056 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -17.239 6.828 -20.112 1.00 0.00 H new ATOM 301 N LYS A 21 -13.323 5.805 -18.665 1.00 0.00 N ATOM 302 CA LYS A 21 -12.002 5.827 -17.966 1.00 0.00 C ATOM 303 C LYS A 21 -10.777 6.047 -18.911 1.00 0.00 C ATOM 304 O LYS A 21 -9.967 6.934 -18.636 1.00 0.00 O ATOM 305 CB LYS A 21 -11.819 4.531 -17.129 1.00 0.00 C ATOM 306 CG LYS A 21 -12.758 4.379 -15.907 1.00 0.00 C ATOM 307 CD LYS A 21 -12.778 2.971 -15.277 1.00 0.00 C ATOM 308 CE LYS A 21 -11.463 2.541 -14.600 1.00 0.00 C ATOM 309 NZ LYS A 21 -11.583 1.199 -14.001 1.00 0.00 N ATOM 0 H LYS A 21 -13.829 4.928 -18.542 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.024 6.697 -17.310 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.966 3.673 -17.785 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.788 4.490 -16.778 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.458 5.098 -15.145 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.772 4.640 -16.211 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.579 2.931 -14.539 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.023 2.246 -16.053 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.656 2.544 -15.333 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.195 3.263 -13.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.682 0.937 -13.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.337 1.205 -13.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.815 0.507 -14.742 1.00 0.00 H new ATOM 323 N ALA A 22 -10.657 5.281 -20.019 1.00 0.00 N ATOM 324 CA ALA A 22 -9.616 5.508 -21.060 1.00 0.00 C ATOM 325 C ALA A 22 -9.709 6.855 -21.839 1.00 0.00 C ATOM 326 O ALA A 22 -8.681 7.506 -22.030 1.00 0.00 O ATOM 327 CB ALA A 22 -9.634 4.320 -22.035 1.00 0.00 C ATOM 0 H ALA A 22 -11.272 4.492 -20.221 1.00 0.00 H new ATOM 0 HA ALA A 22 -8.669 5.583 -20.525 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.877 4.470 -22.805 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.421 3.400 -21.491 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.616 4.247 -22.501 1.00 0.00 H new ATOM 333 N ARG A 23 -10.917 7.287 -22.258 1.00 0.00 N ATOM 334 CA ARG A 23 -11.156 8.635 -22.851 1.00 0.00 C ATOM 335 C ARG A 23 -10.755 9.841 -21.937 1.00 0.00 C ATOM 336 O ARG A 23 -10.107 10.772 -22.424 1.00 0.00 O ATOM 337 CB ARG A 23 -12.637 8.685 -23.316 1.00 0.00 C ATOM 338 CG ARG A 23 -12.980 9.863 -24.249 1.00 0.00 C ATOM 339 CD ARG A 23 -14.441 9.823 -24.729 1.00 0.00 C ATOM 340 NE ARG A 23 -14.731 10.932 -25.669 1.00 0.00 N ATOM 341 CZ ARG A 23 -15.941 11.173 -26.211 1.00 0.00 C ATOM 342 NH1 ARG A 23 -17.030 10.449 -25.955 1.00 0.00 N ATOM 343 NH2 ARG A 23 -16.055 12.190 -27.046 1.00 0.00 N ATOM 0 H ARG A 23 -11.760 6.716 -22.198 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.486 8.761 -23.701 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -12.874 7.753 -23.828 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -13.278 8.738 -22.436 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -12.797 10.802 -23.727 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -12.316 9.844 -25.113 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -14.639 8.869 -25.217 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -15.110 9.887 -23.871 1.00 0.00 H new ATOM 0 HE ARG A 23 -13.963 11.554 -25.922 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.977 9.657 -25.314 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -17.917 10.686 -26.400 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -15.241 12.765 -27.263 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.957 12.400 -27.474 1.00 0.00 H new ATOM 357 N GLU A 24 -11.088 9.799 -20.631 1.00 0.00 N ATOM 358 CA GLU A 24 -10.559 10.742 -19.606 1.00 0.00 C ATOM 359 C GLU A 24 -9.003 10.730 -19.434 1.00 0.00 C ATOM 360 O GLU A 24 -8.415 11.810 -19.353 1.00 0.00 O ATOM 361 CB GLU A 24 -11.300 10.440 -18.270 1.00 0.00 C ATOM 362 CG GLU A 24 -11.067 11.461 -17.135 1.00 0.00 C ATOM 363 CD GLU A 24 -11.781 11.065 -15.840 1.00 0.00 C ATOM 364 OE1 GLU A 24 -11.202 10.296 -15.042 1.00 0.00 O ATOM 365 OE2 GLU A 24 -12.924 11.520 -15.616 1.00 0.00 O ATOM 0 H GLU A 24 -11.734 9.109 -20.249 1.00 0.00 H new ATOM 0 HA GLU A 24 -10.758 11.758 -19.947 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -12.370 10.386 -18.472 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -10.992 9.455 -17.918 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.998 11.551 -16.944 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.417 12.442 -17.455 1.00 0.00 H new ATOM 372 N LEU A 25 -8.355 9.548 -19.358 1.00 0.00 N ATOM 373 CA LEU A 25 -6.887 9.432 -19.113 1.00 0.00 C ATOM 374 C LEU A 25 -5.979 9.797 -20.326 1.00 0.00 C ATOM 375 O LEU A 25 -4.969 10.468 -20.109 1.00 0.00 O ATOM 376 CB LEU A 25 -6.561 8.029 -18.512 1.00 0.00 C ATOM 377 CG LEU A 25 -6.536 7.935 -16.958 1.00 0.00 C ATOM 378 CD1 LEU A 25 -7.835 8.382 -16.252 1.00 0.00 C ATOM 379 CD2 LEU A 25 -6.163 6.508 -16.511 1.00 0.00 C ATOM 0 H LEU A 25 -8.824 8.648 -19.463 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.636 10.201 -18.383 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.296 7.317 -18.886 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.589 7.712 -18.890 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.774 8.649 -16.647 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.717 8.279 -15.173 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.042 9.424 -16.497 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.664 7.759 -16.587 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.150 6.460 -15.422 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.898 5.802 -16.897 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.176 6.252 -16.897 1.00 0.00 H new ATOM 391 N ILE A 26 -6.311 9.406 -21.575 1.00 0.00 N ATOM 392 CA ILE A 26 -5.579 9.849 -22.801 1.00 0.00 C ATOM 393 C ILE A 26 -5.758 11.390 -23.059 1.00 0.00 C ATOM 394 O ILE A 26 -4.746 12.067 -23.254 1.00 0.00 O ATOM 395 CB ILE A 26 -5.932 8.876 -23.992 1.00 0.00 C ATOM 396 CG1 ILE A 26 -5.202 7.494 -23.936 1.00 0.00 C ATOM 397 CG2 ILE A 26 -5.646 9.465 -25.399 1.00 0.00 C ATOM 398 CD1 ILE A 26 -5.456 6.562 -22.742 1.00 0.00 C ATOM 0 H ILE A 26 -7.090 8.777 -21.771 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.500 9.762 -22.672 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.004 8.738 -23.850 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.465 6.947 -24.841 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.130 7.687 -23.980 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.916 8.734 -26.161 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.235 10.371 -25.541 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.586 9.704 -25.485 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.872 5.649 -22.862 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.160 7.063 -21.820 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.516 6.311 -22.695 1.00 0.00 H new ATOM 410 N SER A 27 -6.994 11.942 -23.016 1.00 0.00 N ATOM 411 CA SER A 27 -7.237 13.419 -23.024 1.00 0.00 C ATOM 412 C SER A 27 -6.512 14.260 -21.920 1.00 0.00 C ATOM 413 O SER A 27 -6.054 15.369 -22.214 1.00 0.00 O ATOM 414 CB SER A 27 -8.763 13.664 -23.005 1.00 0.00 C ATOM 415 OG SER A 27 -9.069 15.033 -23.237 1.00 0.00 O ATOM 0 H SER A 27 -7.849 11.388 -22.975 1.00 0.00 H new ATOM 0 HA SER A 27 -6.778 13.788 -23.941 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.242 13.048 -23.766 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.171 13.356 -22.042 1.00 0.00 H new ATOM 0 HG SER A 27 -10.041 15.158 -23.221 1.00 0.00 H new ATOM 421 N ARG A 28 -6.370 13.724 -20.690 1.00 0.00 N ATOM 422 CA ARG A 28 -5.475 14.284 -19.641 1.00 0.00 C ATOM 423 C ARG A 28 -3.972 14.269 -20.064 1.00 0.00 C ATOM 424 O ARG A 28 -3.375 15.341 -20.145 1.00 0.00 O ATOM 425 CB ARG A 28 -5.773 13.535 -18.303 1.00 0.00 C ATOM 426 CG ARG A 28 -4.921 13.893 -17.063 1.00 0.00 C ATOM 427 CD ARG A 28 -5.114 15.327 -16.542 1.00 0.00 C ATOM 428 NE ARG A 28 -4.210 15.592 -15.397 1.00 0.00 N ATOM 429 CZ ARG A 28 -3.972 16.813 -14.878 1.00 0.00 C ATOM 430 NH1 ARG A 28 -4.525 17.937 -15.331 1.00 0.00 N ATOM 431 NH2 ARG A 28 -3.136 16.901 -13.859 1.00 0.00 N ATOM 0 H ARG A 28 -6.872 12.888 -20.390 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.684 15.344 -19.495 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.819 13.708 -18.050 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.662 12.466 -18.487 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.160 13.195 -16.261 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.869 13.749 -17.308 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.915 16.040 -17.342 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.150 15.472 -16.236 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.735 14.795 -14.973 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.173 17.905 -16.118 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.301 18.829 -14.891 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.693 16.060 -13.489 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.934 17.810 -13.442 1.00 0.00 H new ATOM 445 N ILE A 29 -3.395 13.082 -20.344 1.00 0.00 N ATOM 446 CA ILE A 29 -1.936 12.861 -20.581 1.00 0.00 C ATOM 447 C ILE A 29 -1.249 13.837 -21.577 1.00 0.00 C ATOM 448 O ILE A 29 -0.404 14.631 -21.150 1.00 0.00 O ATOM 449 CB ILE A 29 -1.712 11.318 -20.842 1.00 0.00 C ATOM 450 CG1 ILE A 29 -1.737 10.484 -19.529 1.00 0.00 C ATOM 451 CG2 ILE A 29 -0.487 10.911 -21.707 1.00 0.00 C ATOM 452 CD1 ILE A 29 -0.556 10.704 -18.576 1.00 0.00 C ATOM 0 H ILE A 29 -3.938 12.221 -20.416 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.390 13.140 -19.680 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.575 11.074 -21.461 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.659 10.712 -18.994 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.775 9.427 -19.793 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.455 9.826 -21.805 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.574 11.362 -22.696 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.428 11.259 -21.228 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.677 10.073 -17.695 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.374 10.445 -19.083 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.524 11.750 -18.271 1.00 0.00 H new