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 -12:sc= 0.244 USER MOD ----------------------------------------------------------------- ATOM 200 N PHE A 14 -25.126 2.331 -19.316 1.00 0.00 N ATOM 201 CA PHE A 14 -24.969 3.694 -19.897 1.00 0.00 C ATOM 202 C PHE A 14 -24.086 4.554 -18.935 1.00 0.00 C ATOM 203 O PHE A 14 -23.072 5.088 -19.394 1.00 0.00 O ATOM 204 CB PHE A 14 -26.326 4.345 -20.314 1.00 0.00 C ATOM 205 CG PHE A 14 -26.215 5.738 -20.961 1.00 0.00 C ATOM 206 CD1 PHE A 14 -25.844 5.867 -22.305 1.00 0.00 C ATOM 207 CD2 PHE A 14 -26.459 6.889 -20.204 1.00 0.00 C ATOM 208 CE1 PHE A 14 -25.715 7.129 -22.879 1.00 0.00 C ATOM 209 CE2 PHE A 14 -26.328 8.150 -20.781 1.00 0.00 C ATOM 210 CZ PHE A 14 -25.957 8.270 -22.116 1.00 0.00 C ATOM 0 HA PHE A 14 -24.441 3.627 -20.848 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -26.831 3.677 -21.012 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -26.960 4.422 -19.431 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -25.657 4.984 -22.899 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -26.750 6.799 -19.168 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -25.427 7.224 -23.916 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -26.515 9.035 -20.191 1.00 0.00 H new ATOM 0 HZ PHE A 14 -25.856 9.248 -22.562 1.00 0.00 H new ATOM 220 N GLY A 15 -24.416 4.664 -17.622 1.00 0.00 N ATOM 221 CA GLY A 15 -23.423 5.074 -16.588 1.00 0.00 C ATOM 222 C GLY A 15 -22.255 4.077 -16.361 1.00 0.00 C ATOM 223 O GLY A 15 -21.101 4.505 -16.302 1.00 0.00 O ATOM 0 H GLY A 15 -25.349 4.478 -17.255 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -23.005 6.040 -16.872 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -23.946 5.218 -15.642 1.00 0.00 H new ATOM 227 N ASN A 16 -22.553 2.760 -16.291 1.00 0.00 N ATOM 228 CA ASN A 16 -21.532 1.678 -16.384 1.00 0.00 C ATOM 229 C ASN A 16 -20.698 1.638 -17.712 1.00 0.00 C ATOM 230 O ASN A 16 -19.510 1.313 -17.638 1.00 0.00 O ATOM 231 CB ASN A 16 -22.240 0.322 -16.097 1.00 0.00 C ATOM 232 CG ASN A 16 -21.304 -0.881 -15.861 1.00 0.00 C ATOM 233 OD1 ASN A 16 -20.982 -1.630 -16.783 1.00 0.00 O ATOM 234 ND2 ASN A 16 -20.847 -1.087 -14.635 1.00 0.00 N ATOM 0 H ASN A 16 -23.504 2.412 -16.169 1.00 0.00 H new ATOM 0 HA ASN A 16 -20.771 1.892 -15.634 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -22.875 0.443 -15.220 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -22.896 0.090 -16.936 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -20.223 -1.872 -14.449 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -21.119 -0.461 -13.877 1.00 0.00 H new ATOM 241 N THR A 17 -21.271 1.980 -18.892 1.00 0.00 N ATOM 242 CA THR A 17 -20.508 2.169 -20.158 1.00 0.00 C ATOM 243 C THR A 17 -19.421 3.288 -20.045 1.00 0.00 C ATOM 244 O THR A 17 -18.250 2.995 -20.293 1.00 0.00 O ATOM 245 CB THR A 17 -21.505 2.390 -21.338 1.00 0.00 C ATOM 246 OG1 THR A 17 -22.444 1.322 -21.411 1.00 0.00 O ATOM 247 CG2 THR A 17 -20.838 2.482 -22.716 1.00 0.00 C ATOM 0 H THR A 17 -22.274 2.133 -18.997 1.00 0.00 H new ATOM 0 HA THR A 17 -19.941 1.261 -20.364 1.00 0.00 H new ATOM 0 HB THR A 17 -21.981 3.345 -21.116 1.00 0.00 H new ATOM 0 HG1 THR A 17 -23.061 1.480 -22.156 1.00 0.00 H new ATOM 0 HG21 THR A 17 -21.600 2.636 -23.480 1.00 0.00 H new ATOM 0 HG22 THR A 17 -20.140 3.319 -22.727 1.00 0.00 H new ATOM 0 HG23 THR A 17 -20.299 1.557 -22.922 1.00 0.00 H new ATOM 255 N LEU A 18 -19.794 4.521 -19.635 1.00 0.00 N ATOM 256 CA LEU A 18 -18.810 5.608 -19.326 1.00 0.00 C ATOM 257 C LEU A 18 -17.935 5.503 -18.032 1.00 0.00 C ATOM 258 O LEU A 18 -17.092 6.371 -17.791 1.00 0.00 O ATOM 259 CB LEU A 18 -19.452 7.009 -19.562 1.00 0.00 C ATOM 260 CG LEU A 18 -20.546 7.549 -18.587 1.00 0.00 C ATOM 261 CD1 LEU A 18 -19.986 8.034 -17.234 1.00 0.00 C ATOM 262 CD2 LEU A 18 -21.327 8.697 -19.257 1.00 0.00 C ATOM 0 H LEU A 18 -20.767 4.798 -19.507 1.00 0.00 H new ATOM 0 HA LEU A 18 -18.017 5.443 -20.056 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -18.641 7.738 -19.573 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -19.886 7.001 -20.562 1.00 0.00 H new ATOM 0 HG LEU A 18 -21.204 6.707 -18.372 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -20.804 8.395 -16.610 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -19.483 7.208 -16.731 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -19.275 8.843 -17.403 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -22.088 9.068 -18.571 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -20.641 9.505 -19.509 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -21.805 8.330 -20.165 1.00 0.00 H new ATOM 274 N GLU A 19 -18.091 4.422 -17.252 1.00 0.00 N ATOM 275 CA GLU A 19 -17.161 4.034 -16.160 1.00 0.00 C ATOM 276 C GLU A 19 -15.905 3.309 -16.734 1.00 0.00 C ATOM 277 O GLU A 19 -14.789 3.800 -16.539 1.00 0.00 O ATOM 278 CB GLU A 19 -17.947 3.241 -15.080 1.00 0.00 C ATOM 279 CG GLU A 19 -17.244 2.989 -13.728 1.00 0.00 C ATOM 280 CD GLU A 19 -16.146 1.918 -13.746 1.00 0.00 C ATOM 281 OE1 GLU A 19 -16.475 0.715 -13.844 1.00 0.00 O ATOM 282 OE2 GLU A 19 -14.949 2.276 -13.669 1.00 0.00 O ATOM 0 H GLU A 19 -18.875 3.778 -17.357 1.00 0.00 H new ATOM 0 HA GLU A 19 -16.759 4.914 -15.658 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -18.877 3.774 -14.881 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -18.218 2.274 -15.504 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -16.807 3.927 -13.385 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -17.997 2.701 -12.995 1.00 0.00 H new ATOM 289 N ASP A 20 -16.087 2.180 -17.456 1.00 0.00 N ATOM 290 CA ASP A 20 -14.995 1.508 -18.221 1.00 0.00 C ATOM 291 C ASP A 20 -14.322 2.365 -19.339 1.00 0.00 C ATOM 292 O ASP A 20 -13.093 2.387 -19.422 1.00 0.00 O ATOM 293 CB ASP A 20 -15.463 0.112 -18.722 1.00 0.00 C ATOM 294 CG ASP A 20 -16.571 0.051 -19.792 1.00 0.00 C ATOM 295 OD1 ASP A 20 -16.256 0.166 -20.998 1.00 0.00 O ATOM 296 OD2 ASP A 20 -17.755 -0.117 -19.429 1.00 0.00 O ATOM 0 H ASP A 20 -16.987 1.706 -17.529 1.00 0.00 H new ATOM 0 HA ASP A 20 -14.181 1.371 -17.509 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -14.591 -0.408 -19.117 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -15.806 -0.454 -17.856 1.00 0.00 H new ATOM 301 N LYS A 21 -15.116 3.088 -20.154 1.00 0.00 N ATOM 302 CA LYS A 21 -14.608 4.040 -21.184 1.00 0.00 C ATOM 303 C LYS A 21 -13.676 5.169 -20.633 1.00 0.00 C ATOM 304 O LYS A 21 -12.602 5.375 -21.200 1.00 0.00 O ATOM 305 CB LYS A 21 -15.810 4.628 -21.973 1.00 0.00 C ATOM 306 CG LYS A 21 -15.449 5.245 -23.340 1.00 0.00 C ATOM 307 CD LYS A 21 -16.683 5.821 -24.067 1.00 0.00 C ATOM 308 CE LYS A 21 -16.382 6.438 -25.446 1.00 0.00 C ATOM 309 NZ LYS A 21 -15.648 7.716 -25.367 1.00 0.00 N ATOM 0 H LYS A 21 -16.134 3.034 -20.123 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.963 3.465 -21.849 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -16.545 3.838 -22.130 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -16.289 5.392 -21.361 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.713 6.036 -23.196 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.982 4.485 -23.967 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -17.419 5.027 -24.191 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -17.139 6.582 -23.434 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.800 5.729 -26.034 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -17.320 6.598 -25.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.477 8.078 -26.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.211 8.407 -24.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.738 7.565 -24.887 1.00 0.00 H new ATOM 323 N ALA A 22 -14.067 5.860 -19.539 1.00 0.00 N ATOM 324 CA ALA A 22 -13.196 6.847 -18.845 1.00 0.00 C ATOM 325 C ALA A 22 -11.896 6.269 -18.210 1.00 0.00 C ATOM 326 O ALA A 22 -10.835 6.858 -18.417 1.00 0.00 O ATOM 327 CB ALA A 22 -14.032 7.597 -17.794 1.00 0.00 C ATOM 0 H ALA A 22 -14.987 5.754 -19.112 1.00 0.00 H new ATOM 0 HA ALA A 22 -12.832 7.524 -19.618 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -13.403 8.323 -17.279 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -14.856 8.115 -18.286 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.431 6.885 -17.071 1.00 0.00 H new ATOM 333 N ARG A 23 -11.964 5.133 -17.481 1.00 0.00 N ATOM 334 CA ARG A 23 -10.774 4.439 -16.905 1.00 0.00 C ATOM 335 C ARG A 23 -9.713 3.978 -17.958 1.00 0.00 C ATOM 336 O ARG A 23 -8.531 4.292 -17.790 1.00 0.00 O ATOM 337 CB ARG A 23 -11.284 3.299 -15.974 1.00 0.00 C ATOM 338 CG ARG A 23 -10.240 2.652 -15.030 1.00 0.00 C ATOM 339 CD ARG A 23 -9.465 1.469 -15.644 1.00 0.00 C ATOM 340 NE ARG A 23 -8.434 0.939 -14.720 1.00 0.00 N ATOM 341 CZ ARG A 23 -7.544 -0.018 -15.046 1.00 0.00 C ATOM 342 NH1 ARG A 23 -7.489 -0.611 -16.239 1.00 0.00 N ATOM 343 NH2 ARG A 23 -6.672 -0.394 -14.129 1.00 0.00 N ATOM 0 H ARG A 23 -12.845 4.664 -17.271 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.204 5.157 -16.316 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -12.095 3.696 -15.363 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -11.710 2.514 -16.599 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.526 3.416 -14.721 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.748 2.308 -14.129 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.164 0.673 -15.902 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.990 1.789 -16.571 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.396 1.324 -13.776 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.148 -0.346 -16.971 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.788 -1.330 -16.419 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.685 0.038 -13.205 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.985 -1.116 -14.344 1.00 0.00 H new ATOM 357 N GLU A 24 -10.128 3.282 -19.039 1.00 0.00 N ATOM 358 CA GLU A 24 -9.249 2.990 -20.211 1.00 0.00 C ATOM 359 C GLU A 24 -8.728 4.239 -21.001 1.00 0.00 C ATOM 360 O GLU A 24 -7.628 4.162 -21.554 1.00 0.00 O ATOM 361 CB GLU A 24 -9.935 1.980 -21.179 1.00 0.00 C ATOM 362 CG GLU A 24 -9.903 0.489 -20.765 1.00 0.00 C ATOM 363 CD GLU A 24 -10.914 0.072 -19.694 1.00 0.00 C ATOM 364 OE1 GLU A 24 -12.048 -0.318 -20.052 1.00 0.00 O ATOM 365 OE2 GLU A 24 -10.581 0.125 -18.490 1.00 0.00 O ATOM 0 H GLU A 24 -11.072 2.906 -19.132 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.354 2.548 -19.773 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.977 2.278 -21.299 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -9.463 2.072 -22.157 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.073 -0.119 -21.654 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.902 0.253 -20.404 1.00 0.00 H new ATOM 372 N LEU A 25 -9.464 5.373 -21.036 1.00 0.00 N ATOM 373 CA LEU A 25 -8.944 6.669 -21.559 1.00 0.00 C ATOM 374 C LEU A 25 -7.776 7.291 -20.722 1.00 0.00 C ATOM 375 O LEU A 25 -6.847 7.819 -21.333 1.00 0.00 O ATOM 376 CB LEU A 25 -10.139 7.649 -21.749 1.00 0.00 C ATOM 377 CG LEU A 25 -9.888 8.921 -22.607 1.00 0.00 C ATOM 378 CD1 LEU A 25 -9.670 8.601 -24.103 1.00 0.00 C ATOM 379 CD2 LEU A 25 -11.058 9.913 -22.455 1.00 0.00 C ATOM 0 H LEU A 25 -10.428 5.422 -20.707 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.476 6.470 -22.523 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.962 7.094 -22.200 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.474 7.968 -20.762 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.969 9.371 -22.232 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.500 9.527 -24.652 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.803 7.949 -24.213 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.553 8.101 -24.500 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.866 10.798 -23.062 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.982 9.439 -22.786 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.154 10.205 -21.409 1.00 0.00 H new ATOM 391 N ILE A 26 -7.776 7.205 -19.369 1.00 0.00 N ATOM 392 CA ILE A 26 -6.619 7.631 -18.514 1.00 0.00 C ATOM 393 C ILE A 26 -5.323 6.800 -18.811 1.00 0.00 C ATOM 394 O ILE A 26 -4.275 7.411 -19.031 1.00 0.00 O ATOM 395 CB ILE A 26 -6.943 7.661 -16.970 1.00 0.00 C ATOM 396 CG1 ILE A 26 -8.334 8.211 -16.532 1.00 0.00 C ATOM 397 CG2 ILE A 26 -5.836 8.379 -16.153 1.00 0.00 C ATOM 398 CD1 ILE A 26 -8.735 9.607 -17.037 1.00 0.00 C ATOM 0 H ILE A 26 -8.566 6.843 -18.835 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.424 8.665 -18.799 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.978 6.596 -16.741 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.095 7.503 -16.861 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.362 8.226 -15.442 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.103 8.375 -15.096 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.888 7.859 -16.290 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.739 9.408 -16.498 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.724 9.862 -16.656 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.011 10.343 -16.687 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.755 9.608 -18.127 1.00 0.00 H new ATOM 410 N SER A 27 -5.389 5.449 -18.846 1.00 0.00 N ATOM 411 CA SER A 27 -4.251 4.589 -19.280 1.00 0.00 C ATOM 412 C SER A 27 -3.699 4.855 -20.716 1.00 0.00 C ATOM 413 O SER A 27 -2.483 4.959 -20.868 1.00 0.00 O ATOM 414 CB SER A 27 -4.581 3.099 -19.039 1.00 0.00 C ATOM 415 OG SER A 27 -5.656 2.643 -19.855 1.00 0.00 O ATOM 0 H SER A 27 -6.221 4.924 -18.578 1.00 0.00 H new ATOM 0 HA SER A 27 -3.414 4.881 -18.645 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.695 2.496 -19.239 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.837 2.951 -17.990 1.00 0.00 H new ATOM 0 HG SER A 27 -6.099 3.411 -20.272 1.00 0.00 H new ATOM 421 N ARG A 28 -4.567 5.025 -21.736 1.00 0.00 N ATOM 422 CA ARG A 28 -4.170 5.471 -23.106 1.00 0.00 C ATOM 423 C ARG A 28 -3.376 6.823 -23.156 1.00 0.00 C ATOM 424 O ARG A 28 -2.282 6.864 -23.724 1.00 0.00 O ATOM 425 CB ARG A 28 -5.467 5.482 -23.966 1.00 0.00 C ATOM 426 CG ARG A 28 -5.281 5.791 -25.467 1.00 0.00 C ATOM 427 CD ARG A 28 -6.619 5.788 -26.234 1.00 0.00 C ATOM 428 NE ARG A 28 -6.447 6.177 -27.656 1.00 0.00 N ATOM 429 CZ ARG A 28 -6.557 7.435 -28.133 1.00 0.00 C ATOM 430 NH1 ARG A 28 -6.824 8.500 -27.378 1.00 0.00 N ATOM 431 NH2 ARG A 28 -6.387 7.624 -29.428 1.00 0.00 N ATOM 0 H ARG A 28 -5.569 4.858 -21.641 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.442 4.770 -23.514 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.949 4.509 -23.873 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.152 6.219 -23.546 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.802 6.764 -25.579 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.610 5.053 -25.907 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.064 4.795 -26.181 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.314 6.475 -25.752 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.229 5.437 -28.324 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.959 8.392 -26.373 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.893 9.424 -27.805 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.179 6.832 -30.036 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.463 8.562 -29.821 1.00 0.00 H new ATOM 445 N ILE A 29 -3.917 7.894 -22.542 1.00 0.00 N ATOM 446 CA ILE A 29 -3.268 9.234 -22.434 1.00 0.00 C ATOM 447 C ILE A 29 -1.905 9.199 -21.661 1.00 0.00 C ATOM 448 O ILE A 29 -0.889 9.619 -22.218 1.00 0.00 O ATOM 449 CB ILE A 29 -4.371 10.248 -21.929 1.00 0.00 C ATOM 450 CG1 ILE A 29 -5.214 10.872 -23.083 1.00 0.00 C ATOM 451 CG2 ILE A 29 -3.845 11.411 -21.050 1.00 0.00 C ATOM 452 CD1 ILE A 29 -6.032 9.908 -23.955 1.00 0.00 C ATOM 0 H ILE A 29 -4.834 7.861 -22.096 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.924 9.598 -23.402 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.997 9.606 -21.309 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.900 11.597 -22.646 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.538 11.426 -23.734 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.678 12.050 -20.755 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.365 11.006 -20.159 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.121 11.997 -21.617 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.569 10.473 -24.717 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.362 9.196 -24.437 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.746 9.370 -23.331 1.00 0.00 H new