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 -23.742 1.576 -20.840 1.00 0.00 N ATOM 201 CA PHE A 14 -23.360 1.978 -19.459 1.00 0.00 C ATOM 202 C PHE A 14 -22.753 0.757 -18.698 1.00 0.00 C ATOM 203 O PHE A 14 -23.415 0.081 -17.902 1.00 0.00 O ATOM 204 CB PHE A 14 -24.568 2.638 -18.734 1.00 0.00 C ATOM 205 CG PHE A 14 -24.184 3.355 -17.422 1.00 0.00 C ATOM 206 CD1 PHE A 14 -23.499 4.577 -17.462 1.00 0.00 C ATOM 207 CD2 PHE A 14 -24.459 2.765 -16.184 1.00 0.00 C ATOM 208 CE1 PHE A 14 -23.082 5.188 -16.282 1.00 0.00 C ATOM 209 CE2 PHE A 14 -24.044 3.381 -15.004 1.00 0.00 C ATOM 210 CZ PHE A 14 -23.356 4.590 -15.055 1.00 0.00 C ATOM 0 HA PHE A 14 -22.580 2.738 -19.490 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -25.037 3.356 -19.407 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -25.313 1.872 -18.516 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -23.294 5.047 -18.412 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -24.995 1.828 -16.142 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -22.546 6.125 -16.319 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -24.256 2.920 -14.051 1.00 0.00 H new ATOM 0 HZ PHE A 14 -23.034 5.065 -14.140 1.00 0.00 H new ATOM 220 N GLY A 15 -21.475 0.500 -18.989 1.00 0.00 N ATOM 221 CA GLY A 15 -20.747 -0.705 -18.532 1.00 0.00 C ATOM 222 C GLY A 15 -19.404 -0.910 -19.273 1.00 0.00 C ATOM 223 O GLY A 15 -18.388 -1.110 -18.606 1.00 0.00 O ATOM 0 H GLY A 15 -20.902 1.126 -19.555 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -20.558 -0.626 -17.461 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -21.376 -1.582 -18.680 1.00 0.00 H new ATOM 227 N ASN A 16 -19.350 -0.738 -20.612 1.00 0.00 N ATOM 228 CA ASN A 16 -18.177 -0.097 -21.280 1.00 0.00 C ATOM 229 C ASN A 16 -17.816 1.338 -20.750 1.00 0.00 C ATOM 230 O ASN A 16 -16.631 1.644 -20.612 1.00 0.00 O ATOM 231 CB ASN A 16 -18.425 -0.088 -22.816 1.00 0.00 C ATOM 232 CG ASN A 16 -17.160 0.145 -23.667 1.00 0.00 C ATOM 233 OD1 ASN A 16 -16.284 -0.716 -23.759 1.00 0.00 O ATOM 234 ND2 ASN A 16 -17.034 1.302 -24.299 1.00 0.00 N ATOM 0 H ASN A 16 -20.090 -1.027 -21.251 1.00 0.00 H new ATOM 0 HA ASN A 16 -17.302 -0.697 -21.031 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -18.871 -1.040 -23.105 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -19.153 0.689 -23.049 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -16.207 1.485 -24.867 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -17.764 2.010 -24.218 1.00 0.00 H new ATOM 241 N THR A 17 -18.808 2.180 -20.377 1.00 0.00 N ATOM 242 CA THR A 17 -18.604 3.277 -19.385 1.00 0.00 C ATOM 243 C THR A 17 -18.293 2.655 -17.980 1.00 0.00 C ATOM 244 O THR A 17 -18.838 1.618 -17.593 1.00 0.00 O ATOM 245 CB THR A 17 -19.850 4.216 -19.358 1.00 0.00 C ATOM 246 OG1 THR A 17 -20.201 4.632 -20.675 1.00 0.00 O ATOM 247 CG2 THR A 17 -19.673 5.498 -18.525 1.00 0.00 C ATOM 0 H THR A 17 -19.758 2.126 -20.744 1.00 0.00 H new ATOM 0 HA THR A 17 -17.751 3.891 -19.674 1.00 0.00 H new ATOM 0 HB THR A 17 -20.626 3.608 -18.893 1.00 0.00 H new ATOM 0 HG1 THR A 17 -20.985 5.218 -20.635 1.00 0.00 H new ATOM 0 HG21 THR A 17 -20.589 6.087 -18.565 1.00 0.00 H new ATOM 0 HG22 THR A 17 -19.457 5.233 -17.490 1.00 0.00 H new ATOM 0 HG23 THR A 17 -18.847 6.083 -18.929 1.00 0.00 H new ATOM 255 N LEU A 18 -17.382 3.296 -17.236 1.00 0.00 N ATOM 256 CA LEU A 18 -16.802 2.764 -15.945 1.00 0.00 C ATOM 257 C LEU A 18 -15.681 1.689 -16.034 1.00 0.00 C ATOM 258 O LEU A 18 -14.819 1.597 -15.154 1.00 0.00 O ATOM 259 CB LEU A 18 -17.821 2.407 -14.822 1.00 0.00 C ATOM 260 CG LEU A 18 -19.151 3.202 -14.717 1.00 0.00 C ATOM 261 CD1 LEU A 18 -20.092 2.581 -13.667 1.00 0.00 C ATOM 262 CD2 LEU A 18 -18.948 4.703 -14.431 1.00 0.00 C ATOM 0 H LEU A 18 -17.008 4.209 -17.495 1.00 0.00 H new ATOM 0 HA LEU A 18 -16.292 3.678 -15.639 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -18.078 1.354 -14.936 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -17.304 2.507 -13.868 1.00 0.00 H new ATOM 0 HG LEU A 18 -19.615 3.130 -15.701 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -21.014 3.160 -13.617 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -20.323 1.554 -13.948 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -19.605 2.589 -12.692 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -19.918 5.196 -14.371 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -18.419 4.825 -13.486 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -18.363 5.151 -15.234 1.00 0.00 H new ATOM 274 N GLU A 19 -15.727 0.899 -17.099 1.00 0.00 N ATOM 275 CA GLU A 19 -14.681 -0.091 -17.465 1.00 0.00 C ATOM 276 C GLU A 19 -13.607 0.525 -18.408 1.00 0.00 C ATOM 277 O GLU A 19 -12.497 0.809 -17.952 1.00 0.00 O ATOM 278 CB GLU A 19 -15.335 -1.405 -17.973 1.00 0.00 C ATOM 279 CG GLU A 19 -14.399 -2.622 -18.147 1.00 0.00 C ATOM 280 CD GLU A 19 -13.841 -3.184 -16.835 1.00 0.00 C ATOM 281 OE1 GLU A 19 -14.484 -4.072 -16.234 1.00 0.00 O ATOM 282 OE2 GLU A 19 -12.757 -2.738 -16.400 1.00 0.00 O ATOM 0 H GLU A 19 -16.505 0.917 -17.758 1.00 0.00 H new ATOM 0 HA GLU A 19 -14.117 -0.371 -16.575 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -16.128 -1.682 -17.278 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -15.810 -1.200 -18.933 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -14.943 -3.412 -18.664 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -13.566 -2.335 -18.789 1.00 0.00 H new ATOM 289 N ASP A 20 -13.942 0.742 -19.696 1.00 0.00 N ATOM 290 CA ASP A 20 -13.076 1.474 -20.662 1.00 0.00 C ATOM 291 C ASP A 20 -12.909 2.999 -20.358 1.00 0.00 C ATOM 292 O ASP A 20 -11.801 3.509 -20.531 1.00 0.00 O ATOM 293 CB ASP A 20 -13.609 1.210 -22.097 1.00 0.00 C ATOM 294 CG ASP A 20 -12.644 1.603 -23.226 1.00 0.00 C ATOM 295 OD1 ASP A 20 -11.733 0.809 -23.547 1.00 0.00 O ATOM 296 OD2 ASP A 20 -12.791 2.711 -23.788 1.00 0.00 O ATOM 0 H ASP A 20 -14.819 0.417 -20.103 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.063 1.085 -20.562 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.845 0.150 -22.192 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.542 1.757 -22.229 1.00 0.00 H new ATOM 301 N LYS A 21 -13.963 3.710 -19.893 1.00 0.00 N ATOM 302 CA LYS A 21 -13.843 5.109 -19.389 1.00 0.00 C ATOM 303 C LYS A 21 -12.908 5.297 -18.147 1.00 0.00 C ATOM 304 O LYS A 21 -12.189 6.300 -18.113 1.00 0.00 O ATOM 305 CB LYS A 21 -15.266 5.690 -19.160 1.00 0.00 C ATOM 306 CG LYS A 21 -15.378 7.198 -18.835 1.00 0.00 C ATOM 307 CD LYS A 21 -14.897 8.144 -19.955 1.00 0.00 C ATOM 308 CE LYS A 21 -15.059 9.626 -19.580 1.00 0.00 C ATOM 309 NZ LYS A 21 -14.581 10.510 -20.657 1.00 0.00 N ATOM 0 H LYS A 21 -14.913 3.340 -19.854 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.330 5.679 -20.163 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.857 5.494 -20.054 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -15.729 5.135 -18.344 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -16.419 7.429 -18.607 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.801 7.404 -17.933 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.849 7.940 -20.174 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.459 7.939 -20.866 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.108 9.838 -19.373 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.505 9.834 -18.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.704 11.503 -20.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.574 10.324 -20.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.127 10.328 -21.523 1.00 0.00 H new ATOM 323 N ALA A 22 -12.877 4.364 -17.168 1.00 0.00 N ATOM 324 CA ALA A 22 -11.815 4.350 -16.123 1.00 0.00 C ATOM 325 C ALA A 22 -10.393 3.948 -16.619 1.00 0.00 C ATOM 326 O ALA A 22 -9.420 4.551 -16.162 1.00 0.00 O ATOM 327 CB ALA A 22 -12.242 3.456 -14.952 1.00 0.00 C ATOM 0 H ALA A 22 -13.565 3.617 -17.076 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.717 5.387 -15.803 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.460 3.452 -14.193 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.166 3.840 -14.519 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -12.405 2.440 -15.311 1.00 0.00 H new ATOM 333 N ARG A 23 -10.265 2.972 -17.549 1.00 0.00 N ATOM 334 CA ARG A 23 -8.977 2.631 -18.217 1.00 0.00 C ATOM 335 C ARG A 23 -8.733 3.561 -19.455 1.00 0.00 C ATOM 336 O ARG A 23 -8.820 3.145 -20.613 1.00 0.00 O ATOM 337 CB ARG A 23 -9.044 1.117 -18.558 1.00 0.00 C ATOM 338 CG ARG A 23 -7.701 0.479 -18.985 1.00 0.00 C ATOM 339 CD ARG A 23 -7.809 -0.994 -19.433 1.00 0.00 C ATOM 340 NE ARG A 23 -8.175 -1.928 -18.334 1.00 0.00 N ATOM 341 CZ ARG A 23 -9.398 -2.468 -18.147 1.00 0.00 C ATOM 342 NH1 ARG A 23 -10.449 -2.234 -18.932 1.00 0.00 N ATOM 343 NH2 ARG A 23 -9.563 -3.279 -17.118 1.00 0.00 N ATOM 0 H ARG A 23 -11.048 2.397 -17.860 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.115 2.806 -17.573 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.422 0.581 -17.687 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.768 0.973 -19.360 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.278 1.064 -19.801 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.001 0.542 -18.152 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.554 -1.070 -20.225 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.856 -1.305 -19.860 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.444 -2.180 -17.669 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.357 -1.611 -19.735 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.345 -2.678 -18.730 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.780 -3.479 -16.496 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.473 -3.705 -16.946 1.00 0.00 H new ATOM 357 N GLU A 24 -8.470 4.845 -19.157 1.00 0.00 N ATOM 358 CA GLU A 24 -8.558 5.994 -20.105 1.00 0.00 C ATOM 359 C GLU A 24 -8.368 7.285 -19.251 1.00 0.00 C ATOM 360 O GLU A 24 -7.417 8.031 -19.502 1.00 0.00 O ATOM 361 CB GLU A 24 -9.847 6.063 -20.993 1.00 0.00 C ATOM 362 CG GLU A 24 -9.955 7.232 -21.998 1.00 0.00 C ATOM 363 CD GLU A 24 -8.879 7.230 -23.090 1.00 0.00 C ATOM 364 OE1 GLU A 24 -9.059 6.540 -24.118 1.00 0.00 O ATOM 365 OE2 GLU A 24 -7.847 7.917 -22.920 1.00 0.00 O ATOM 0 H GLU A 24 -8.180 5.132 -18.222 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.777 5.870 -20.855 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -9.922 5.130 -21.552 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -10.711 6.108 -20.330 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.936 7.198 -22.472 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.898 8.173 -21.450 1.00 0.00 H new ATOM 372 N LEU A 25 -9.249 7.546 -18.253 1.00 0.00 N ATOM 373 CA LEU A 25 -9.054 8.627 -17.249 1.00 0.00 C ATOM 374 C LEU A 25 -7.856 8.369 -16.280 1.00 0.00 C ATOM 375 O LEU A 25 -7.035 9.269 -16.105 1.00 0.00 O ATOM 376 CB LEU A 25 -10.406 8.858 -16.512 1.00 0.00 C ATOM 377 CG LEU A 25 -10.478 10.032 -15.495 1.00 0.00 C ATOM 378 CD1 LEU A 25 -10.239 11.414 -16.138 1.00 0.00 C ATOM 379 CD2 LEU A 25 -11.830 10.021 -14.754 1.00 0.00 C ATOM 0 H LEU A 25 -10.111 7.017 -18.120 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.767 9.543 -17.765 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.177 9.018 -17.266 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.663 7.940 -15.984 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.666 9.871 -14.786 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.303 12.187 -15.373 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.250 11.437 -16.595 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.995 11.596 -16.902 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.864 10.849 -14.046 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.641 10.127 -15.475 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.943 9.079 -14.217 1.00 0.00 H new ATOM 391 N ILE A 26 -7.738 7.161 -15.686 1.00 0.00 N ATOM 392 CA ILE A 26 -6.565 6.756 -14.849 1.00 0.00 C ATOM 393 C ILE A 26 -5.258 6.620 -15.706 1.00 0.00 C ATOM 394 O ILE A 26 -4.224 7.126 -15.268 1.00 0.00 O ATOM 395 CB ILE A 26 -6.904 5.502 -13.966 1.00 0.00 C ATOM 396 CG1 ILE A 26 -8.065 5.806 -12.968 1.00 0.00 C ATOM 397 CG2 ILE A 26 -5.680 4.957 -13.177 1.00 0.00 C ATOM 398 CD1 ILE A 26 -8.725 4.578 -12.344 1.00 0.00 C ATOM 0 H ILE A 26 -8.448 6.433 -15.767 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.348 7.556 -14.141 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.216 4.729 -14.669 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.679 6.437 -12.168 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.829 6.384 -13.489 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.983 4.091 -12.588 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.897 4.664 -13.877 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.300 5.733 -12.513 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.518 4.896 -11.667 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.148 3.953 -13.131 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.981 4.008 -11.789 1.00 0.00 H new ATOM 410 N SER A 27 -5.294 5.981 -16.898 1.00 0.00 N ATOM 411 CA SER A 27 -4.143 5.940 -17.853 1.00 0.00 C ATOM 412 C SER A 27 -3.559 7.318 -18.313 1.00 0.00 C ATOM 413 O SER A 27 -2.336 7.443 -18.435 1.00 0.00 O ATOM 414 CB SER A 27 -4.540 5.093 -19.087 1.00 0.00 C ATOM 415 OG SER A 27 -4.887 3.760 -18.725 1.00 0.00 O ATOM 0 H SER A 27 -6.116 5.478 -17.232 1.00 0.00 H new ATOM 0 HA SER A 27 -3.327 5.489 -17.288 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.383 5.563 -19.594 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.712 5.073 -19.796 1.00 0.00 H new ATOM 0 HG SER A 27 -5.133 3.256 -19.529 1.00 0.00 H new ATOM 421 N ARG A 28 -4.415 8.338 -18.528 1.00 0.00 N ATOM 422 CA ARG A 28 -3.985 9.753 -18.727 1.00 0.00 C ATOM 423 C ARG A 28 -3.400 10.430 -17.443 1.00 0.00 C ATOM 424 O ARG A 28 -2.407 11.156 -17.547 1.00 0.00 O ATOM 425 CB ARG A 28 -5.205 10.534 -19.291 1.00 0.00 C ATOM 426 CG ARG A 28 -4.916 11.980 -19.766 1.00 0.00 C ATOM 427 CD ARG A 28 -6.162 12.768 -20.212 1.00 0.00 C ATOM 428 NE ARG A 28 -7.042 13.124 -19.069 1.00 0.00 N ATOM 429 CZ ARG A 28 -8.122 13.921 -19.157 1.00 0.00 C ATOM 430 NH1 ARG A 28 -8.553 14.469 -20.292 1.00 0.00 N ATOM 431 NH2 ARG A 28 -8.796 14.177 -18.051 1.00 0.00 N ATOM 0 H ARG A 28 -5.426 8.212 -18.570 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.153 9.769 -19.431 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.617 9.972 -20.129 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.976 10.571 -18.522 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.428 12.524 -18.957 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.210 11.942 -20.595 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.850 13.678 -20.725 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.726 12.175 -20.931 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.811 12.737 -18.154 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.055 14.293 -21.165 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.381 15.065 -20.288 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.493 13.774 -17.164 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.620 14.778 -18.083 1.00 0.00 H new ATOM 445 N ILE A 29 -4.013 10.208 -16.262 1.00 0.00 N ATOM 446 CA ILE A 29 -3.599 10.812 -14.966 1.00 0.00 C ATOM 447 C ILE A 29 -2.287 10.122 -14.476 1.00 0.00 C ATOM 448 O ILE A 29 -1.202 10.631 -14.762 1.00 0.00 O ATOM 449 CB ILE A 29 -4.855 10.858 -14.013 1.00 0.00 C ATOM 450 CG1 ILE A 29 -5.951 11.862 -14.490 1.00 0.00 C ATOM 451 CG2 ILE A 29 -4.566 11.094 -12.508 1.00 0.00 C ATOM 452 CD1 ILE A 29 -5.612 13.360 -14.424 1.00 0.00 C ATOM 0 H ILE A 29 -4.823 9.595 -16.174 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.300 11.858 -15.027 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.229 9.837 -14.094 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.205 11.619 -15.522 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.847 11.692 -13.893 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.505 11.106 -11.955 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.932 10.293 -12.129 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.058 12.050 -12.381 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.461 13.941 -14.785 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.393 13.638 -13.393 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.741 13.564 -15.048 1.00 0.00 H new