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 85:sc= 0.251 USER MOD ----------------------------------------------------------------- ATOM 200 N PHE A 14 -22.241 0.793 -24.364 1.00 0.00 N ATOM 201 CA PHE A 14 -21.896 2.049 -23.629 1.00 0.00 C ATOM 202 C PHE A 14 -20.852 1.862 -22.477 1.00 0.00 C ATOM 203 O PHE A 14 -19.915 2.661 -22.404 1.00 0.00 O ATOM 204 CB PHE A 14 -23.200 2.770 -23.170 1.00 0.00 C ATOM 205 CG PHE A 14 -23.011 4.178 -22.571 1.00 0.00 C ATOM 206 CD1 PHE A 14 -22.704 5.266 -23.397 1.00 0.00 C ATOM 207 CD2 PHE A 14 -23.136 4.378 -21.191 1.00 0.00 C ATOM 208 CE1 PHE A 14 -22.518 6.532 -22.848 1.00 0.00 C ATOM 209 CE2 PHE A 14 -22.955 5.647 -20.646 1.00 0.00 C ATOM 210 CZ PHE A 14 -22.644 6.723 -21.474 1.00 0.00 C ATOM 0 HA PHE A 14 -21.373 2.698 -24.332 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -23.871 2.846 -24.025 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -23.698 2.144 -22.429 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -22.611 5.123 -24.463 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -23.374 3.545 -20.546 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -22.276 7.367 -23.488 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -23.056 5.797 -19.581 1.00 0.00 H new ATOM 0 HZ PHE A 14 -22.500 7.706 -21.050 1.00 0.00 H new ATOM 220 N GLY A 15 -20.990 0.829 -21.617 1.00 0.00 N ATOM 221 CA GLY A 15 -19.936 0.459 -20.629 1.00 0.00 C ATOM 222 C GLY A 15 -18.558 0.045 -21.203 1.00 0.00 C ATOM 223 O GLY A 15 -17.538 0.530 -20.712 1.00 0.00 O ATOM 0 H GLY A 15 -21.817 0.233 -21.582 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -19.785 1.306 -19.960 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -20.313 -0.364 -20.022 1.00 0.00 H new ATOM 227 N ASN A 16 -18.535 -0.815 -22.242 1.00 0.00 N ATOM 228 CA ASN A 16 -17.293 -1.172 -22.988 1.00 0.00 C ATOM 229 C ASN A 16 -16.571 0.008 -23.727 1.00 0.00 C ATOM 230 O ASN A 16 -15.337 0.021 -23.745 1.00 0.00 O ATOM 231 CB ASN A 16 -17.633 -2.346 -23.950 1.00 0.00 C ATOM 232 CG ASN A 16 -16.419 -3.071 -24.564 1.00 0.00 C ATOM 233 OD1 ASN A 16 -15.984 -2.760 -25.672 1.00 0.00 O ATOM 234 ND2 ASN A 16 -15.847 -4.039 -23.862 1.00 0.00 N ATOM 0 H ASN A 16 -19.370 -1.285 -22.593 1.00 0.00 H new ATOM 0 HA ASN A 16 -16.551 -1.470 -22.247 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -18.234 -3.076 -23.407 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -18.253 -1.962 -24.760 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -15.039 -4.533 -24.239 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -16.215 -4.289 -22.944 1.00 0.00 H new ATOM 241 N THR A 17 -17.304 0.991 -24.303 1.00 0.00 N ATOM 242 CA THR A 17 -16.720 2.248 -24.848 1.00 0.00 C ATOM 243 C THR A 17 -15.996 3.086 -23.746 1.00 0.00 C ATOM 244 O THR A 17 -14.795 3.321 -23.890 1.00 0.00 O ATOM 245 CB THR A 17 -17.819 3.024 -25.638 1.00 0.00 C ATOM 246 OG1 THR A 17 -18.302 2.225 -26.715 1.00 0.00 O ATOM 247 CG2 THR A 17 -17.346 4.349 -26.253 1.00 0.00 C ATOM 0 H THR A 17 -18.318 0.938 -24.405 1.00 0.00 H new ATOM 0 HA THR A 17 -15.926 2.010 -25.556 1.00 0.00 H new ATOM 0 HB THR A 17 -18.587 3.246 -24.897 1.00 0.00 H new ATOM 0 HG1 THR A 17 -18.993 2.719 -27.205 1.00 0.00 H new ATOM 0 HG21 THR A 17 -18.174 4.820 -26.783 1.00 0.00 H new ATOM 0 HG22 THR A 17 -16.996 5.013 -25.462 1.00 0.00 H new ATOM 0 HG23 THR A 17 -16.531 4.156 -26.951 1.00 0.00 H new ATOM 255 N LEU A 18 -16.685 3.478 -22.650 1.00 0.00 N ATOM 256 CA LEU A 18 -16.037 4.147 -21.474 1.00 0.00 C ATOM 257 C LEU A 18 -15.026 3.347 -20.586 1.00 0.00 C ATOM 258 O LEU A 18 -14.402 3.925 -19.690 1.00 0.00 O ATOM 259 CB LEU A 18 -17.102 4.942 -20.664 1.00 0.00 C ATOM 260 CG LEU A 18 -18.140 4.152 -19.806 1.00 0.00 C ATOM 261 CD1 LEU A 18 -17.618 3.786 -18.400 1.00 0.00 C ATOM 262 CD2 LEU A 18 -19.454 4.948 -19.672 1.00 0.00 C ATOM 0 H LEU A 18 -17.691 3.347 -22.545 1.00 0.00 H new ATOM 0 HA LEU A 18 -15.321 4.826 -21.936 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -16.570 5.620 -19.996 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -17.659 5.560 -21.369 1.00 0.00 H new ATOM 0 HG LEU A 18 -18.319 3.218 -20.339 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -18.388 3.239 -17.857 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -16.728 3.164 -18.493 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -17.369 4.697 -17.856 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -20.164 4.380 -19.071 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -19.253 5.904 -19.189 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -19.876 5.123 -20.662 1.00 0.00 H new ATOM 274 N GLU A 19 -14.834 2.054 -20.878 1.00 0.00 N ATOM 275 CA GLU A 19 -13.750 1.213 -20.309 1.00 0.00 C ATOM 276 C GLU A 19 -12.391 1.491 -21.025 1.00 0.00 C ATOM 277 O GLU A 19 -11.452 1.942 -20.367 1.00 0.00 O ATOM 278 CB GLU A 19 -14.201 -0.270 -20.336 1.00 0.00 C ATOM 279 CG GLU A 19 -13.289 -1.253 -19.574 1.00 0.00 C ATOM 280 CD GLU A 19 -13.719 -2.709 -19.763 1.00 0.00 C ATOM 281 OE1 GLU A 19 -13.256 -3.355 -20.729 1.00 0.00 O ATOM 282 OE2 GLU A 19 -14.524 -3.214 -18.949 1.00 0.00 O ATOM 0 H GLU A 19 -15.434 1.545 -21.527 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.568 1.471 -19.266 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -15.205 -0.334 -19.918 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.267 -0.593 -21.375 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -12.262 -1.132 -19.917 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -13.301 -1.008 -18.512 1.00 0.00 H new ATOM 289 N ASP A 20 -12.306 1.263 -22.355 1.00 0.00 N ATOM 290 CA ASP A 20 -11.123 1.641 -23.180 1.00 0.00 C ATOM 291 C ASP A 20 -10.820 3.174 -23.258 1.00 0.00 C ATOM 292 O ASP A 20 -9.647 3.546 -23.222 1.00 0.00 O ATOM 293 CB ASP A 20 -11.280 0.990 -24.581 1.00 0.00 C ATOM 294 CG ASP A 20 -10.003 0.972 -25.435 1.00 0.00 C ATOM 295 OD1 ASP A 20 -9.037 0.269 -25.065 1.00 0.00 O ATOM 296 OD2 ASP A 20 -9.962 1.661 -26.478 1.00 0.00 O ATOM 0 H ASP A 20 -13.049 0.814 -22.890 1.00 0.00 H new ATOM 0 HA ASP A 20 -10.238 1.253 -22.676 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -11.627 -0.035 -24.452 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -12.057 1.523 -25.128 1.00 0.00 H new ATOM 301 N LYS A 21 -11.849 4.045 -23.332 1.00 0.00 N ATOM 302 CA LYS A 21 -11.696 5.527 -23.248 1.00 0.00 C ATOM 303 C LYS A 21 -11.021 6.051 -21.937 1.00 0.00 C ATOM 304 O LYS A 21 -10.118 6.886 -22.026 1.00 0.00 O ATOM 305 CB LYS A 21 -13.092 6.172 -23.473 1.00 0.00 C ATOM 306 CG LYS A 21 -13.079 7.635 -23.960 1.00 0.00 C ATOM 307 CD LYS A 21 -14.506 8.194 -24.125 1.00 0.00 C ATOM 308 CE LYS A 21 -14.525 9.593 -24.760 1.00 0.00 C ATOM 309 NZ LYS A 21 -15.896 10.125 -24.855 1.00 0.00 N ATOM 0 H LYS A 21 -12.817 3.746 -23.452 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.997 5.826 -24.029 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.637 5.571 -24.200 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.650 6.124 -22.538 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.527 8.250 -23.249 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.552 7.697 -24.912 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.090 7.511 -24.742 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.991 8.236 -23.150 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.911 10.271 -24.167 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.081 9.548 -25.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.872 11.070 -25.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.475 9.490 -25.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.310 10.191 -23.903 1.00 0.00 H new ATOM 323 N ALA A 22 -11.431 5.551 -20.749 1.00 0.00 N ATOM 324 CA ALA A 22 -10.753 5.849 -19.457 1.00 0.00 C ATOM 325 C ALA A 22 -9.319 5.263 -19.278 1.00 0.00 C ATOM 326 O ALA A 22 -8.468 5.956 -18.719 1.00 0.00 O ATOM 327 CB ALA A 22 -11.666 5.394 -18.306 1.00 0.00 C ATOM 0 H ALA A 22 -12.236 4.932 -20.654 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.593 6.927 -19.452 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.182 5.606 -17.352 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -12.613 5.930 -18.359 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.850 4.323 -18.389 1.00 0.00 H new ATOM 333 N ARG A 23 -9.038 4.030 -19.754 1.00 0.00 N ATOM 334 CA ARG A 23 -7.654 3.462 -19.810 1.00 0.00 C ATOM 335 C ARG A 23 -6.663 4.263 -20.718 1.00 0.00 C ATOM 336 O ARG A 23 -5.544 4.547 -20.282 1.00 0.00 O ATOM 337 CB ARG A 23 -7.700 1.967 -20.236 1.00 0.00 C ATOM 338 CG ARG A 23 -8.332 1.001 -19.203 1.00 0.00 C ATOM 339 CD ARG A 23 -8.388 -0.477 -19.641 1.00 0.00 C ATOM 340 NE ARG A 23 -9.365 -0.718 -20.733 1.00 0.00 N ATOM 341 CZ ARG A 23 -9.602 -1.918 -21.296 1.00 0.00 C ATOM 342 NH1 ARG A 23 -8.996 -3.045 -20.927 1.00 0.00 N ATOM 343 NH2 ARG A 23 -10.489 -1.983 -22.272 1.00 0.00 N ATOM 0 H ARG A 23 -9.753 3.396 -20.111 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.257 3.549 -18.799 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.258 1.890 -21.169 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.683 1.635 -20.444 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.767 1.067 -18.273 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.345 1.338 -18.985 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.398 -0.791 -19.970 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.650 -1.096 -18.783 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.894 0.082 -21.081 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.306 -3.031 -20.176 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.222 -3.922 -21.396 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.972 -1.139 -22.579 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.691 -2.877 -22.719 1.00 0.00 H new ATOM 357 N GLU A 24 -7.084 4.658 -21.939 1.00 0.00 N ATOM 358 CA GLU A 24 -6.341 5.612 -22.813 1.00 0.00 C ATOM 359 C GLU A 24 -6.126 7.040 -22.210 1.00 0.00 C ATOM 360 O GLU A 24 -5.028 7.584 -22.354 1.00 0.00 O ATOM 361 CB GLU A 24 -7.060 5.723 -24.188 1.00 0.00 C ATOM 362 CG GLU A 24 -7.030 4.452 -25.068 1.00 0.00 C ATOM 363 CD GLU A 24 -7.908 4.583 -26.315 1.00 0.00 C ATOM 364 OE1 GLU A 24 -9.152 4.528 -26.187 1.00 0.00 O ATOM 365 OE2 GLU A 24 -7.359 4.743 -27.428 1.00 0.00 O ATOM 0 H GLU A 24 -7.954 4.326 -22.355 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.340 5.193 -22.919 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.101 5.995 -24.012 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.607 6.541 -24.749 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.003 4.247 -25.370 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.365 3.598 -24.479 1.00 0.00 H new ATOM 372 N LEU A 25 -7.142 7.632 -21.543 1.00 0.00 N ATOM 373 CA LEU A 25 -7.016 8.945 -20.850 1.00 0.00 C ATOM 374 C LEU A 25 -6.054 8.938 -19.619 1.00 0.00 C ATOM 375 O LEU A 25 -5.249 9.860 -19.503 1.00 0.00 O ATOM 376 CB LEU A 25 -8.442 9.464 -20.500 1.00 0.00 C ATOM 377 CG LEU A 25 -8.559 10.908 -19.930 1.00 0.00 C ATOM 378 CD1 LEU A 25 -8.096 11.996 -20.922 1.00 0.00 C ATOM 379 CD2 LEU A 25 -10.003 11.190 -19.473 1.00 0.00 C ATOM 0 H LEU A 25 -8.072 7.219 -21.467 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.533 9.639 -21.538 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.052 9.407 -21.402 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.881 8.779 -19.775 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.884 10.955 -19.075 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.204 12.978 -20.461 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.051 11.830 -21.182 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.706 11.949 -21.824 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.068 12.203 -19.077 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.680 11.088 -20.321 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.284 10.479 -18.697 1.00 0.00 H new ATOM 391 N ILE A 26 -6.112 7.923 -18.734 1.00 0.00 N ATOM 392 CA ILE A 26 -5.156 7.754 -17.592 1.00 0.00 C ATOM 393 C ILE A 26 -3.684 7.491 -18.074 1.00 0.00 C ATOM 394 O ILE A 26 -2.774 8.096 -17.508 1.00 0.00 O ATOM 395 CB ILE A 26 -5.715 6.709 -16.559 1.00 0.00 C ATOM 396 CG1 ILE A 26 -7.026 7.228 -15.886 1.00 0.00 C ATOM 397 CG2 ILE A 26 -4.698 6.317 -15.452 1.00 0.00 C ATOM 398 CD1 ILE A 26 -7.876 6.156 -15.203 1.00 0.00 C ATOM 0 H ILE A 26 -6.820 7.190 -18.780 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.082 8.698 -17.052 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.921 5.813 -17.144 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.761 7.984 -15.147 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.634 7.722 -16.644 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.155 5.593 -14.778 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.813 5.877 -15.911 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.411 7.206 -14.890 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.762 6.617 -14.767 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.179 5.410 -15.937 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.293 5.676 -14.417 1.00 0.00 H new ATOM 410 N SER A 27 -3.443 6.644 -19.102 1.00 0.00 N ATOM 411 CA SER A 27 -2.110 6.509 -19.767 1.00 0.00 C ATOM 412 C SER A 27 -1.485 7.823 -20.342 1.00 0.00 C ATOM 413 O SER A 27 -0.284 8.049 -20.165 1.00 0.00 O ATOM 414 CB SER A 27 -2.189 5.420 -20.864 1.00 0.00 C ATOM 415 OG SER A 27 -2.504 4.146 -20.310 1.00 0.00 O ATOM 0 H SER A 27 -4.158 6.034 -19.498 1.00 0.00 H new ATOM 0 HA SER A 27 -1.425 6.223 -18.969 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.945 5.696 -21.599 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.237 5.364 -21.392 1.00 0.00 H new ATOM 0 HG SER A 27 -3.475 4.064 -20.211 1.00 0.00 H new ATOM 421 N ARG A 28 -2.297 8.690 -20.979 1.00 0.00 N ATOM 422 CA ARG A 28 -1.904 10.080 -21.350 1.00 0.00 C ATOM 423 C ARG A 28 -1.621 11.024 -20.131 1.00 0.00 C ATOM 424 O ARG A 28 -0.628 11.757 -20.151 1.00 0.00 O ATOM 425 CB ARG A 28 -3.023 10.621 -22.287 1.00 0.00 C ATOM 426 CG ARG A 28 -2.791 12.025 -22.886 1.00 0.00 C ATOM 427 CD ARG A 28 -3.967 12.484 -23.772 1.00 0.00 C ATOM 428 NE ARG A 28 -3.799 13.881 -24.248 1.00 0.00 N ATOM 429 CZ ARG A 28 -4.245 14.977 -23.599 1.00 0.00 C ATOM 430 NH1 ARG A 28 -4.888 14.945 -22.431 1.00 0.00 N ATOM 431 NH2 ARG A 28 -4.030 16.156 -24.153 1.00 0.00 N ATOM 0 H ARG A 28 -3.250 8.453 -21.255 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.941 10.059 -21.860 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.153 9.916 -23.108 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.959 10.637 -21.729 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.645 12.743 -22.079 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.875 12.019 -23.476 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.055 11.818 -24.630 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.897 12.403 -23.209 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.310 14.023 -25.132 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.070 14.052 -21.973 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.198 15.814 -21.995 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.540 16.218 -25.045 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.354 17.004 -23.689 1.00 0.00 H new ATOM 445 N ILE A 29 -2.494 11.016 -19.104 1.00 0.00 N ATOM 446 CA ILE A 29 -2.452 11.954 -17.949 1.00 0.00 C ATOM 447 C ILE A 29 -1.326 11.539 -16.955 1.00 0.00 C ATOM 448 O ILE A 29 -0.275 12.183 -16.932 1.00 0.00 O ATOM 449 CB ILE A 29 -3.914 12.125 -17.386 1.00 0.00 C ATOM 450 CG1 ILE A 29 -4.858 12.901 -18.356 1.00 0.00 C ATOM 451 CG2 ILE A 29 -4.033 12.721 -15.958 1.00 0.00 C ATOM 452 CD1 ILE A 29 -4.522 14.377 -18.613 1.00 0.00 C ATOM 0 H ILE A 29 -3.263 10.349 -19.047 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.153 12.964 -18.230 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.244 11.089 -17.307 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.862 12.381 -19.314 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.872 12.847 -17.959 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.084 12.791 -15.679 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.512 12.076 -15.250 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.586 13.715 -15.940 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.252 14.802 -19.303 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.550 14.926 -17.672 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.525 14.453 -19.048 1.00 0.00 H new