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 -27.035 6.389 -21.572 1.00 0.00 N ATOM 201 CA PHE A 14 -25.792 6.749 -20.831 1.00 0.00 C ATOM 202 C PHE A 14 -25.260 5.473 -20.114 1.00 0.00 C ATOM 203 O PHE A 14 -25.501 5.236 -18.926 1.00 0.00 O ATOM 204 CB PHE A 14 -26.050 7.929 -19.849 1.00 0.00 C ATOM 205 CG PHE A 14 -26.417 9.274 -20.505 1.00 0.00 C ATOM 206 CD1 PHE A 14 -25.434 10.046 -21.135 1.00 0.00 C ATOM 207 CD2 PHE A 14 -27.742 9.726 -20.495 1.00 0.00 C ATOM 208 CE1 PHE A 14 -25.773 11.248 -21.752 1.00 0.00 C ATOM 209 CE2 PHE A 14 -28.079 10.927 -21.115 1.00 0.00 C ATOM 210 CZ PHE A 14 -27.095 11.687 -21.742 1.00 0.00 C ATOM 0 HA PHE A 14 -25.027 7.101 -21.523 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -26.855 7.644 -19.171 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -25.157 8.074 -19.241 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -24.408 9.708 -21.143 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -28.506 9.141 -20.005 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -25.011 11.839 -22.238 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -29.103 11.269 -21.109 1.00 0.00 H new ATOM 0 HZ PHE A 14 -27.357 12.619 -22.221 1.00 0.00 H new ATOM 220 N GLY A 15 -24.561 4.637 -20.892 1.00 0.00 N ATOM 221 CA GLY A 15 -24.285 3.235 -20.521 1.00 0.00 C ATOM 222 C GLY A 15 -23.692 2.465 -21.715 1.00 0.00 C ATOM 223 O GLY A 15 -22.545 2.018 -21.651 1.00 0.00 O ATOM 0 H GLY A 15 -24.170 4.908 -21.794 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -23.591 3.205 -19.681 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.205 2.753 -20.191 1.00 0.00 H new ATOM 227 N ASN A 16 -24.471 2.348 -22.810 1.00 0.00 N ATOM 228 CA ASN A 16 -23.986 1.858 -24.129 1.00 0.00 C ATOM 229 C ASN A 16 -22.882 2.744 -24.797 1.00 0.00 C ATOM 230 O ASN A 16 -21.913 2.185 -25.320 1.00 0.00 O ATOM 231 CB ASN A 16 -25.218 1.683 -25.067 1.00 0.00 C ATOM 232 CG ASN A 16 -24.991 0.708 -26.238 1.00 0.00 C ATOM 233 OD1 ASN A 16 -24.981 -0.510 -26.060 1.00 0.00 O ATOM 234 ND2 ASN A 16 -24.808 1.215 -27.449 1.00 0.00 N ATOM 0 H ASN A 16 -25.462 2.591 -22.810 1.00 0.00 H new ATOM 0 HA ASN A 16 -23.486 0.905 -23.956 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -26.063 1.331 -24.475 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -25.495 2.657 -25.470 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -24.657 0.594 -28.244 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -24.818 2.226 -27.586 1.00 0.00 H new ATOM 241 N THR A 17 -23.019 4.092 -24.778 1.00 0.00 N ATOM 242 CA THR A 17 -21.989 5.033 -25.307 1.00 0.00 C ATOM 243 C THR A 17 -20.609 4.943 -24.577 1.00 0.00 C ATOM 244 O THR A 17 -19.608 4.692 -25.250 1.00 0.00 O ATOM 245 CB THR A 17 -22.568 6.473 -25.463 1.00 0.00 C ATOM 246 OG1 THR A 17 -21.670 7.260 -26.239 1.00 0.00 O ATOM 247 CG2 THR A 17 -22.885 7.251 -24.170 1.00 0.00 C ATOM 0 H THR A 17 -23.841 4.561 -24.398 1.00 0.00 H new ATOM 0 HA THR A 17 -21.739 4.704 -26.316 1.00 0.00 H new ATOM 0 HB THR A 17 -23.534 6.310 -25.941 1.00 0.00 H new ATOM 0 HG1 THR A 17 -22.032 8.165 -26.340 1.00 0.00 H new ATOM 0 HG21 THR A 17 -23.280 8.234 -24.425 1.00 0.00 H new ATOM 0 HG22 THR A 17 -23.625 6.702 -23.587 1.00 0.00 H new ATOM 0 HG23 THR A 17 -21.974 7.367 -23.583 1.00 0.00 H new ATOM 255 N LEU A 18 -20.567 5.079 -23.234 1.00 0.00 N ATOM 256 CA LEU A 18 -19.344 4.804 -22.421 1.00 0.00 C ATOM 257 C LEU A 18 -19.088 3.310 -22.008 1.00 0.00 C ATOM 258 O LEU A 18 -18.358 3.052 -21.046 1.00 0.00 O ATOM 259 CB LEU A 18 -19.256 5.809 -21.237 1.00 0.00 C ATOM 260 CG LEU A 18 -20.323 5.703 -20.103 1.00 0.00 C ATOM 261 CD1 LEU A 18 -19.725 6.111 -18.742 1.00 0.00 C ATOM 262 CD2 LEU A 18 -21.580 6.550 -20.387 1.00 0.00 C ATOM 0 H LEU A 18 -21.368 5.379 -22.679 1.00 0.00 H new ATOM 0 HA LEU A 18 -18.504 4.973 -23.094 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -18.272 5.701 -20.780 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -19.307 6.816 -21.650 1.00 0.00 H new ATOM 0 HG LEU A 18 -20.627 4.657 -20.070 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -20.489 6.028 -17.969 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -18.891 5.453 -18.499 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -19.372 7.141 -18.794 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -22.288 6.438 -19.565 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -21.298 7.599 -20.483 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -22.044 6.213 -21.314 1.00 0.00 H new ATOM 274 N GLU A 19 -19.595 2.333 -22.783 1.00 0.00 N ATOM 275 CA GLU A 19 -19.038 0.960 -22.856 1.00 0.00 C ATOM 276 C GLU A 19 -17.955 0.889 -23.975 1.00 0.00 C ATOM 277 O GLU A 19 -16.789 0.644 -23.658 1.00 0.00 O ATOM 278 CB GLU A 19 -20.187 -0.080 -22.961 1.00 0.00 C ATOM 279 CG GLU A 19 -19.786 -1.571 -23.052 1.00 0.00 C ATOM 280 CD GLU A 19 -18.911 -2.124 -21.916 1.00 0.00 C ATOM 281 OE1 GLU A 19 -19.074 -1.707 -20.748 1.00 0.00 O ATOM 282 OE2 GLU A 19 -18.052 -2.990 -22.195 1.00 0.00 O ATOM 0 H GLU A 19 -20.409 2.471 -23.382 1.00 0.00 H new ATOM 0 HA GLU A 19 -18.513 0.697 -21.937 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -20.834 0.043 -22.093 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -20.783 0.163 -23.840 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -20.698 -2.166 -23.098 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -19.258 -1.724 -23.993 1.00 0.00 H new ATOM 289 N ASP A 20 -18.320 1.139 -25.253 1.00 0.00 N ATOM 290 CA ASP A 20 -17.348 1.232 -26.381 1.00 0.00 C ATOM 291 C ASP A 20 -16.320 2.407 -26.272 1.00 0.00 C ATOM 292 O ASP A 20 -15.132 2.167 -26.501 1.00 0.00 O ATOM 293 CB ASP A 20 -18.146 1.245 -27.713 1.00 0.00 C ATOM 294 CG ASP A 20 -17.294 1.016 -28.970 1.00 0.00 C ATOM 295 OD1 ASP A 20 -17.019 -0.156 -29.310 1.00 0.00 O ATOM 296 OD2 ASP A 20 -16.891 2.008 -29.618 1.00 0.00 O ATOM 0 H ASP A 20 -19.289 1.282 -25.537 1.00 0.00 H new ATOM 0 HA ASP A 20 -16.706 0.352 -26.340 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -18.917 0.476 -27.667 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -18.657 2.203 -27.806 1.00 0.00 H new ATOM 301 N LYS A 21 -16.751 3.637 -25.914 1.00 0.00 N ATOM 302 CA LYS A 21 -15.829 4.781 -25.644 1.00 0.00 C ATOM 303 C LYS A 21 -14.844 4.582 -24.451 1.00 0.00 C ATOM 304 O LYS A 21 -13.688 4.987 -24.587 1.00 0.00 O ATOM 305 CB LYS A 21 -16.610 6.110 -25.458 1.00 0.00 C ATOM 306 CG LYS A 21 -17.271 6.679 -26.735 1.00 0.00 C ATOM 307 CD LYS A 21 -17.987 8.033 -26.528 1.00 0.00 C ATOM 308 CE LYS A 21 -17.082 9.253 -26.243 1.00 0.00 C ATOM 309 NZ LYS A 21 -16.261 9.653 -27.402 1.00 0.00 N ATOM 0 H LYS A 21 -17.737 3.871 -25.803 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.208 4.829 -26.539 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -17.385 5.953 -24.708 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -15.927 6.860 -25.059 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -16.507 6.798 -27.504 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -17.992 5.953 -27.112 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -18.578 8.247 -27.419 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -18.687 7.926 -25.699 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -17.704 10.095 -25.939 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.426 9.022 -25.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.677 10.475 -27.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.644 8.863 -27.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.882 9.903 -28.198 1.00 0.00 H new ATOM 323 N ALA A 22 -15.261 3.970 -23.318 1.00 0.00 N ATOM 324 CA ALA A 22 -14.337 3.616 -22.203 1.00 0.00 C ATOM 325 C ALA A 22 -13.236 2.573 -22.562 1.00 0.00 C ATOM 326 O ALA A 22 -12.064 2.846 -22.303 1.00 0.00 O ATOM 327 CB ALA A 22 -15.155 3.169 -20.980 1.00 0.00 C ATOM 0 H ALA A 22 -16.232 3.709 -23.147 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.778 4.523 -21.973 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -14.479 2.910 -20.165 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.810 3.981 -20.664 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -15.756 2.299 -21.243 1.00 0.00 H new ATOM 333 N ARG A 23 -13.594 1.430 -23.188 1.00 0.00 N ATOM 334 CA ARG A 23 -12.622 0.437 -23.747 1.00 0.00 C ATOM 335 C ARG A 23 -11.609 1.011 -24.794 1.00 0.00 C ATOM 336 O ARG A 23 -10.409 0.749 -24.680 1.00 0.00 O ATOM 337 CB ARG A 23 -13.389 -0.768 -24.363 1.00 0.00 C ATOM 338 CG ARG A 23 -14.216 -1.633 -23.378 1.00 0.00 C ATOM 339 CD ARG A 23 -14.999 -2.788 -24.035 1.00 0.00 C ATOM 340 NE ARG A 23 -16.119 -2.313 -24.890 1.00 0.00 N ATOM 341 CZ ARG A 23 -16.899 -3.115 -25.640 1.00 0.00 C ATOM 342 NH1 ARG A 23 -16.781 -4.441 -25.681 1.00 0.00 N ATOM 343 NH2 ARG A 23 -17.836 -2.554 -26.381 1.00 0.00 N ATOM 0 H ARG A 23 -14.568 1.160 -23.325 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.014 0.124 -22.898 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -14.062 -0.388 -25.132 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.667 -1.414 -24.862 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -13.543 -2.049 -22.628 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -14.920 -0.988 -22.852 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -14.316 -3.387 -24.638 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -15.394 -3.442 -23.257 1.00 0.00 H new ATOM 0 HE ARG A 23 -16.310 -1.311 -24.910 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.066 -4.907 -25.122 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -17.405 -4.991 -26.271 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -17.953 -1.541 -26.374 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -18.443 -3.134 -26.960 1.00 0.00 H new ATOM 357 N GLU A 24 -12.088 1.812 -25.772 1.00 0.00 N ATOM 358 CA GLU A 24 -11.228 2.620 -26.685 1.00 0.00 C ATOM 359 C GLU A 24 -10.283 3.656 -25.985 1.00 0.00 C ATOM 360 O GLU A 24 -9.145 3.822 -26.431 1.00 0.00 O ATOM 361 CB GLU A 24 -12.178 3.291 -27.719 1.00 0.00 C ATOM 362 CG GLU A 24 -11.486 3.956 -28.928 1.00 0.00 C ATOM 363 CD GLU A 24 -12.491 4.580 -29.899 1.00 0.00 C ATOM 364 OE1 GLU A 24 -12.872 5.756 -29.703 1.00 0.00 O ATOM 365 OE2 GLU A 24 -12.909 3.897 -30.860 1.00 0.00 O ATOM 0 H GLU A 24 -13.085 1.921 -25.956 1.00 0.00 H new ATOM 0 HA GLU A 24 -10.516 1.949 -27.165 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -12.872 2.537 -28.090 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -12.772 4.045 -27.203 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.800 4.725 -28.574 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.887 3.213 -29.455 1.00 0.00 H new ATOM 372 N LEU A 25 -10.732 4.321 -24.898 1.00 0.00 N ATOM 373 CA LEU A 25 -9.874 5.194 -24.050 1.00 0.00 C ATOM 374 C LEU A 25 -8.741 4.455 -23.257 1.00 0.00 C ATOM 375 O LEU A 25 -7.676 5.050 -23.088 1.00 0.00 O ATOM 376 CB LEU A 25 -10.800 6.037 -23.125 1.00 0.00 C ATOM 377 CG LEU A 25 -10.188 7.315 -22.486 1.00 0.00 C ATOM 378 CD1 LEU A 25 -9.918 8.428 -23.521 1.00 0.00 C ATOM 379 CD2 LEU A 25 -11.106 7.853 -21.371 1.00 0.00 C ATOM 0 H LEU A 25 -11.700 4.271 -24.579 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.309 5.844 -24.718 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.676 6.334 -23.702 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.152 5.392 -22.320 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.227 7.022 -22.063 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.491 9.296 -23.019 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.218 8.063 -24.273 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.854 8.711 -24.003 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.662 8.748 -20.935 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.082 8.099 -21.790 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.224 7.093 -20.599 1.00 0.00 H new ATOM 391 N ILE A 26 -8.926 3.188 -22.815 1.00 0.00 N ATOM 392 CA ILE A 26 -7.819 2.326 -22.284 1.00 0.00 C ATOM 393 C ILE A 26 -6.746 1.992 -23.380 1.00 0.00 C ATOM 394 O ILE A 26 -5.554 2.109 -23.093 1.00 0.00 O ATOM 395 CB ILE A 26 -8.338 1.015 -21.577 1.00 0.00 C ATOM 396 CG1 ILE A 26 -9.581 1.141 -20.643 1.00 0.00 C ATOM 397 CG2 ILE A 26 -7.209 0.268 -20.819 1.00 0.00 C ATOM 398 CD1 ILE A 26 -9.526 2.196 -19.527 1.00 0.00 C ATOM 0 H ILE A 26 -9.837 2.728 -22.812 1.00 0.00 H new ATOM 0 HA ILE A 26 -7.331 2.924 -21.515 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.686 0.438 -22.434 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.449 1.355 -21.266 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.753 0.170 -20.179 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.617 -0.627 -20.349 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.425 -0.015 -21.521 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.791 0.921 -20.053 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -10.455 2.172 -18.958 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.688 1.981 -18.864 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.395 3.185 -19.967 1.00 0.00 H new ATOM 410 N SER A 27 -7.147 1.606 -24.612 1.00 0.00 N ATOM 411 CA SER A 27 -6.221 1.483 -25.782 1.00 0.00 C ATOM 412 C SER A 27 -5.384 2.756 -26.147 1.00 0.00 C ATOM 413 O SER A 27 -4.214 2.619 -26.513 1.00 0.00 O ATOM 414 CB SER A 27 -7.009 0.982 -27.016 1.00 0.00 C ATOM 415 OG SER A 27 -7.606 -0.288 -26.776 1.00 0.00 O ATOM 0 H SER A 27 -8.115 1.370 -24.832 1.00 0.00 H new ATOM 0 HA SER A 27 -5.469 0.760 -25.467 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.783 1.706 -27.273 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.339 0.914 -27.873 1.00 0.00 H new ATOM 0 HG SER A 27 -8.097 -0.575 -27.574 1.00 0.00 H new ATOM 421 N ARG A 28 -5.955 3.973 -26.008 1.00 0.00 N ATOM 422 CA ARG A 28 -5.191 5.255 -26.037 1.00 0.00 C ATOM 423 C ARG A 28 -4.220 5.439 -24.821 1.00 0.00 C ATOM 424 O ARG A 28 -3.061 5.809 -25.031 1.00 0.00 O ATOM 425 CB ARG A 28 -6.223 6.413 -26.192 1.00 0.00 C ATOM 426 CG ARG A 28 -5.681 7.809 -26.596 1.00 0.00 C ATOM 427 CD ARG A 28 -5.043 8.685 -25.496 1.00 0.00 C ATOM 428 NE ARG A 28 -6.008 9.097 -24.445 1.00 0.00 N ATOM 429 CZ ARG A 28 -5.668 9.732 -23.306 1.00 0.00 C ATOM 430 NH1 ARG A 28 -4.416 10.034 -22.966 1.00 0.00 N ATOM 431 NH2 ARG A 28 -6.635 10.075 -22.474 1.00 0.00 N ATOM 0 H ARG A 28 -6.958 4.102 -25.872 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.512 5.253 -26.890 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.959 6.110 -26.937 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.753 6.519 -25.246 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.938 7.665 -27.381 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.504 8.372 -27.036 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.223 8.136 -25.033 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.612 9.575 -25.954 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.994 8.885 -24.595 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.645 9.783 -23.584 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.228 10.517 -22.087 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.605 9.858 -22.702 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.412 10.557 -21.603 1.00 0.00 H new ATOM 445 N ILE A 29 -4.683 5.183 -23.579 1.00 0.00 N ATOM 446 CA ILE A 29 -3.899 5.365 -22.322 1.00 0.00 C ATOM 447 C ILE A 29 -2.735 4.319 -22.249 1.00 0.00 C ATOM 448 O ILE A 29 -1.592 4.679 -22.541 1.00 0.00 O ATOM 449 CB ILE A 29 -4.900 5.457 -21.104 1.00 0.00 C ATOM 450 CG1 ILE A 29 -5.729 6.782 -21.119 1.00 0.00 C ATOM 451 CG2 ILE A 29 -4.232 5.298 -19.718 1.00 0.00 C ATOM 452 CD1 ILE A 29 -6.955 6.830 -20.191 1.00 0.00 C ATOM 0 H ILE A 29 -5.628 4.838 -23.410 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.360 6.312 -22.291 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.564 4.605 -21.247 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.065 7.604 -20.851 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.065 6.963 -22.140 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.990 5.374 -18.938 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.746 4.324 -19.658 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.489 6.084 -19.580 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.448 7.797 -20.289 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.651 6.038 -20.467 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.636 6.689 -19.158 1.00 0.00 H new