USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 208 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 453 THR OG1 : rot 71:sc= 0.648 USER MOD Single : A 463 CYS SG : rot 76:sc= 0.57 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.636 13.155 3.042 1.00 1.00 N ATOM 210 CA TRP A 443 28.392 12.250 1.925 1.00 1.00 C ATOM 211 C TRP A 443 29.605 12.226 0.994 1.00 1.00 C ATOM 212 O TRP A 443 29.945 11.186 0.432 1.00 1.00 O ATOM 213 CB TRP A 443 27.126 12.656 1.158 1.00 1.00 C ATOM 214 CG TRP A 443 27.237 14.061 0.660 1.00 1.00 C ATOM 215 CD1 TRP A 443 26.880 15.166 1.352 1.00 1.00 C ATOM 216 CD2 TRP A 443 27.681 14.523 -0.648 1.00 1.00 C ATOM 217 NE1 TRP A 443 27.110 16.281 0.564 1.00 1.00 N ATOM 218 CE2 TRP A 443 27.599 15.934 -0.681 1.00 1.00 C ATOM 219 CE3 TRP A 443 28.154 13.858 -1.794 1.00 1.00 C ATOM 220 CZ2 TRP A 443 27.972 16.662 -1.813 1.00 1.00 C ATOM 221 CZ3 TRP A 443 28.527 14.586 -2.936 1.00 1.00 C ATOM 222 CH2 TRP A 443 28.437 15.985 -2.945 1.00 1.00 C ATOM 0 HA TRP A 443 28.235 11.246 2.320 1.00 1.00 H new ATOM 0 HB2 TRP A 443 26.971 11.979 0.318 1.00 1.00 H new ATOM 0 HB3 TRP A 443 26.256 12.563 1.808 1.00 1.00 H new ATOM 0 HD1 TRP A 443 26.481 15.177 2.355 1.00 1.00 H new ATOM 0 HE1 TRP A 443 26.939 17.240 0.865 1.00 1.00 H new ATOM 0 HE3 TRP A 443 28.231 12.781 -1.796 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 27.902 17.740 -1.814 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 28.885 14.065 -3.812 1.00 1.00 H new ATOM 0 HH2 TRP A 443 28.727 16.540 -3.825 1.00 1.00 H new ATOM 233 N VAL A 444 30.268 13.374 0.855 1.00 1.00 N ATOM 234 CA VAL A 444 31.457 13.461 0.008 1.00 1.00 C ATOM 235 C VAL A 444 32.554 12.559 0.558 1.00 1.00 C ATOM 236 O VAL A 444 33.217 11.836 -0.185 1.00 1.00 O ATOM 237 CB VAL A 444 31.982 14.900 -0.033 1.00 1.00 C ATOM 238 CG1 VAL A 444 33.326 14.931 -0.762 1.00 1.00 C ATOM 239 CG2 VAL A 444 30.989 15.799 -0.769 1.00 1.00 C ATOM 0 H VAL A 444 30.006 14.247 1.312 1.00 1.00 H new ATOM 0 HA VAL A 444 31.182 13.145 -0.998 1.00 1.00 H new ATOM 0 HB VAL A 444 32.106 15.262 0.988 1.00 1.00 H new ATOM 0 HG11 VAL A 444 33.700 15.954 -0.792 1.00 1.00 H new ATOM 0 HG12 VAL A 444 34.040 14.298 -0.235 1.00 1.00 H new ATOM 0 HG13 VAL A 444 33.197 14.562 -1.780 1.00 1.00 H new ATOM 0 HG21 VAL A 444 31.371 16.820 -0.793 1.00 1.00 H new ATOM 0 HG22 VAL A 444 30.857 15.437 -1.789 1.00 1.00 H new ATOM 0 HG23 VAL A 444 30.030 15.782 -0.251 1.00 1.00 H new ATOM 249 N LEU A 445 32.743 12.622 1.871 1.00 1.00 N ATOM 250 CA LEU A 445 33.766 11.822 2.534 1.00 1.00 C ATOM 251 C LEU A 445 33.489 10.331 2.369 1.00 1.00 C ATOM 252 O LEU A 445 34.405 9.535 2.158 1.00 1.00 O ATOM 253 CB LEU A 445 33.816 12.170 4.023 1.00 1.00 C ATOM 254 CG LEU A 445 34.367 13.590 4.205 1.00 1.00 C ATOM 255 CD1 LEU A 445 34.209 14.014 5.666 1.00 1.00 C ATOM 256 CD2 LEU A 445 35.853 13.641 3.818 1.00 1.00 C ATOM 0 H LEU A 445 32.202 13.218 2.497 1.00 1.00 H new ATOM 0 HA LEU A 445 34.726 12.049 2.071 1.00 1.00 H new ATOM 0 HB2 LEU A 445 32.818 12.099 4.457 1.00 1.00 H new ATOM 0 HB3 LEU A 445 34.446 11.455 4.552 1.00 1.00 H new ATOM 0 HG LEU A 445 33.810 14.269 3.560 1.00 1.00 H new ATOM 0 HD11 LEU A 445 34.600 15.023 5.796 1.00 1.00 H new ATOM 0 HD12 LEU A 445 33.154 13.996 5.938 1.00 1.00 H new ATOM 0 HD13 LEU A 445 34.760 13.325 6.306 1.00 1.00 H new ATOM 0 HD21 LEU A 445 36.229 14.655 3.953 1.00 1.00 H new ATOM 0 HD22 LEU A 445 36.418 12.957 4.452 1.00 1.00 H new ATOM 0 HD23 LEU A 445 35.968 13.347 2.775 1.00 1.00 H new ATOM 268 N ALA A 446 32.218 9.962 2.498 1.00 1.00 N ATOM 269 CA ALA A 446 31.815 8.565 2.391 1.00 1.00 C ATOM 270 C ALA A 446 32.140 7.995 1.013 1.00 1.00 C ATOM 271 O ALA A 446 32.597 6.860 0.880 1.00 1.00 O ATOM 272 CB ALA A 446 30.313 8.440 2.647 1.00 1.00 C ATOM 0 H ALA A 446 31.451 10.610 2.676 1.00 1.00 H new ATOM 0 HA ALA A 446 32.371 7.998 3.137 1.00 1.00 H new ATOM 0 HB1 ALA A 446 30.016 7.394 2.566 1.00 1.00 H new ATOM 0 HB2 ALA A 446 30.083 8.806 3.647 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.768 9.030 1.910 1.00 1.00 H new ATOM 278 N LEU A 447 31.887 8.802 -0.009 1.00 1.00 N ATOM 279 CA LEU A 447 32.137 8.402 -1.386 1.00 1.00 C ATOM 280 C LEU A 447 33.623 8.162 -1.637 1.00 1.00 C ATOM 281 O LEU A 447 34.005 7.234 -2.350 1.00 1.00 O ATOM 282 CB LEU A 447 31.623 9.477 -2.344 1.00 1.00 C ATOM 283 CG LEU A 447 30.091 9.513 -2.314 1.00 1.00 C ATOM 284 CD1 LEU A 447 29.596 10.727 -3.101 1.00 1.00 C ATOM 285 CD2 LEU A 447 29.512 8.234 -2.938 1.00 1.00 C ATOM 0 H LEU A 447 31.506 9.743 0.092 1.00 1.00 H new ATOM 0 HA LEU A 447 31.606 7.467 -1.563 1.00 1.00 H new ATOM 0 HB2 LEU A 447 32.024 10.450 -2.061 1.00 1.00 H new ATOM 0 HB3 LEU A 447 31.971 9.271 -3.356 1.00 1.00 H new ATOM 0 HG LEU A 447 29.761 9.581 -1.277 1.00 1.00 H new ATOM 0 HD11 LEU A 447 28.507 10.754 -3.081 1.00 1.00 H new ATOM 0 HD12 LEU A 447 29.990 11.638 -2.651 1.00 1.00 H new ATOM 0 HD13 LEU A 447 29.938 10.655 -4.133 1.00 1.00 H new ATOM 0 HD21 LEU A 447 28.423 8.276 -2.909 1.00 1.00 H new ATOM 0 HD22 LEU A 447 29.844 8.151 -3.973 1.00 1.00 H new ATOM 0 HD23 LEU A 447 29.857 7.366 -2.376 1.00 1.00 H new ATOM 297 N ILE A 448 34.452 9.039 -1.073 1.00 1.00 N ATOM 298 CA ILE A 448 35.895 8.956 -1.272 1.00 1.00 C ATOM 299 C ILE A 448 36.480 7.662 -0.711 1.00 1.00 C ATOM 300 O ILE A 448 37.314 7.030 -1.357 1.00 1.00 O ATOM 301 CB ILE A 448 36.575 10.151 -0.602 1.00 1.00 C ATOM 302 CG1 ILE A 448 36.204 11.432 -1.354 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.094 9.962 -0.640 1.00 1.00 C ATOM 304 CD1 ILE A 448 36.645 12.651 -0.540 1.00 1.00 C ATOM 0 H ILE A 448 34.150 9.811 -0.478 1.00 1.00 H new ATOM 0 HA ILE A 448 36.079 8.967 -2.346 1.00 1.00 H new ATOM 0 HB ILE A 448 36.244 10.225 0.434 1.00 1.00 H new ATOM 0 HG12 ILE A 448 36.683 11.443 -2.333 1.00 1.00 H new ATOM 0 HG13 ILE A 448 35.128 11.466 -1.526 1.00 1.00 H new ATOM 0 HG21 ILE A 448 38.579 10.814 -0.163 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.360 9.048 -0.109 1.00 1.00 H new ATOM 0 HG23 ILE A 448 38.426 9.889 -1.676 1.00 1.00 H new ATOM 0 HD11 ILE A 448 36.380 13.562 -1.077 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.145 12.642 0.429 1.00 1.00 H new ATOM 0 HD13 ILE A 448 37.724 12.618 -0.391 1.00 1.00 H new ATOM 316 N VAL A 449 36.059 7.271 0.487 1.00 1.00 N ATOM 317 CA VAL A 449 36.583 6.051 1.095 1.00 1.00 C ATOM 318 C VAL A 449 36.194 4.816 0.282 1.00 1.00 C ATOM 319 O VAL A 449 36.988 3.888 0.134 1.00 1.00 O ATOM 320 CB VAL A 449 36.109 5.911 2.546 1.00 1.00 C ATOM 321 CG1 VAL A 449 36.771 6.995 3.398 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.596 6.083 2.615 1.00 1.00 C ATOM 0 H VAL A 449 35.369 7.770 1.049 1.00 1.00 H new ATOM 0 HA VAL A 449 37.670 6.126 1.097 1.00 1.00 H new ATOM 0 HB VAL A 449 36.380 4.923 2.919 1.00 1.00 H new ATOM 0 HG11 VAL A 449 36.437 6.900 4.431 1.00 1.00 H new ATOM 0 HG12 VAL A 449 37.854 6.881 3.355 1.00 1.00 H new ATOM 0 HG13 VAL A 449 36.494 7.978 3.016 1.00 1.00 H new ATOM 0 HG21 VAL A 449 34.265 5.982 3.649 1.00 1.00 H new ATOM 0 HG22 VAL A 449 34.325 7.070 2.242 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.115 5.319 2.004 1.00 1.00 H new ATOM 332 N ILE A 450 34.972 4.810 -0.248 1.00 1.00 N ATOM 333 CA ILE A 450 34.499 3.678 -1.043 1.00 1.00 C ATOM 334 C ILE A 450 35.340 3.505 -2.310 1.00 1.00 C ATOM 335 O ILE A 450 35.692 2.376 -2.650 1.00 1.00 O ATOM 336 CB ILE A 450 33.029 3.880 -1.429 1.00 1.00 C ATOM 337 CG1 ILE A 450 32.132 3.800 -0.176 1.00 1.00 C ATOM 338 CG2 ILE A 450 32.605 2.823 -2.450 1.00 1.00 C ATOM 339 CD1 ILE A 450 32.234 2.424 0.505 1.00 1.00 C ATOM 0 H ILE A 450 34.297 5.568 -0.143 1.00 1.00 H new ATOM 0 HA ILE A 450 34.596 2.778 -0.435 1.00 1.00 H new ATOM 0 HB ILE A 450 32.916 4.867 -1.876 1.00 1.00 H new ATOM 0 HG12 ILE A 450 32.421 4.579 0.530 1.00 1.00 H new ATOM 0 HG13 ILE A 450 31.096 3.992 -0.456 1.00 1.00 H new ATOM 0 HG21 ILE A 450 31.559 2.975 -2.718 1.00 1.00 H new ATOM 0 HG22 ILE A 450 33.225 2.910 -3.343 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.728 1.830 -2.018 1.00 1.00 H new ATOM 0 HD11 ILE A 450 31.589 2.404 1.384 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.920 1.648 -0.193 1.00 1.00 H new ATOM 0 HD13 ILE A 450 33.265 2.244 0.808 1.00 1.00 H new ATOM 351 N PHE A 451 35.670 4.585 -3.015 1.00 1.00 N ATOM 352 CA PHE A 451 36.471 4.426 -4.231 1.00 1.00 C ATOM 353 C PHE A 451 37.806 3.766 -3.897 1.00 1.00 C ATOM 354 O PHE A 451 38.248 2.828 -4.557 1.00 1.00 O ATOM 355 CB PHE A 451 36.721 5.776 -4.907 1.00 1.00 C ATOM 356 CG PHE A 451 35.447 6.268 -5.554 1.00 1.00 C ATOM 357 CD1 PHE A 451 34.906 5.575 -6.645 1.00 1.00 C ATOM 358 CD2 PHE A 451 34.804 7.413 -5.067 1.00 1.00 C ATOM 359 CE1 PHE A 451 33.725 6.026 -7.248 1.00 1.00 C ATOM 360 CE2 PHE A 451 33.622 7.862 -5.670 1.00 1.00 C ATOM 361 CZ PHE A 451 33.084 7.170 -6.759 1.00 1.00 C ATOM 0 H PHE A 451 35.409 5.543 -2.781 1.00 1.00 H new ATOM 0 HA PHE A 451 35.913 3.792 -4.920 1.00 1.00 H new ATOM 0 HB2 PHE A 451 37.070 6.502 -4.173 1.00 1.00 H new ATOM 0 HB3 PHE A 451 37.506 5.678 -5.657 1.00 1.00 H new ATOM 0 HD1 PHE A 451 35.400 4.692 -7.022 1.00 1.00 H new ATOM 0 HD2 PHE A 451 35.219 7.950 -4.227 1.00 1.00 H new ATOM 0 HE1 PHE A 451 33.309 5.492 -8.089 1.00 1.00 H new ATOM 0 HE2 PHE A 451 33.126 8.744 -5.293 1.00 1.00 H new ATOM 0 HZ PHE A 451 32.173 7.518 -7.223 1.00 1.00 H new ATOM 371 N LEU A 452 38.413 4.270 -2.836 1.00 1.00 N ATOM 372 CA LEU A 452 39.687 3.737 -2.350 1.00 1.00 C ATOM 373 C LEU A 452 39.513 2.300 -1.856 1.00 1.00 C ATOM 374 O LEU A 452 40.413 1.471 -2.023 1.00 1.00 O ATOM 375 CB LEU A 452 40.245 4.610 -1.224 1.00 1.00 C ATOM 376 CG LEU A 452 41.019 5.816 -1.793 1.00 1.00 C ATOM 377 CD1 LEU A 452 42.381 5.360 -2.339 1.00 1.00 C ATOM 378 CD2 LEU A 452 40.219 6.482 -2.917 1.00 1.00 C ATOM 0 H LEU A 452 38.048 5.050 -2.289 1.00 1.00 H new ATOM 0 HA LEU A 452 40.394 3.743 -3.180 1.00 1.00 H new ATOM 0 HB2 LEU A 452 39.429 4.962 -0.593 1.00 1.00 H new ATOM 0 HB3 LEU A 452 40.904 4.016 -0.591 1.00 1.00 H new ATOM 0 HG LEU A 452 41.173 6.536 -0.989 1.00 1.00 H new ATOM 0 HD11 LEU A 452 42.919 6.220 -2.738 1.00 1.00 H new ATOM 0 HD12 LEU A 452 42.963 4.909 -1.535 1.00 1.00 H new ATOM 0 HD13 LEU A 452 42.228 4.627 -3.131 1.00 1.00 H new ATOM 0 HD21 LEU A 452 40.779 7.332 -3.308 1.00 1.00 H new ATOM 0 HD22 LEU A 452 40.047 5.762 -3.717 1.00 1.00 H new ATOM 0 HD23 LEU A 452 39.262 6.827 -2.527 1.00 1.00 H new ATOM 390 N THR A 453 38.369 1.999 -1.243 1.00 1.00 N ATOM 391 CA THR A 453 38.106 0.655 -0.753 1.00 1.00 C ATOM 392 C THR A 453 38.131 -0.328 -1.925 1.00 1.00 C ATOM 393 O THR A 453 38.720 -1.402 -1.845 1.00 1.00 O ATOM 394 CB THR A 453 36.749 0.592 -0.052 1.00 1.00 C ATOM 395 OG1 THR A 453 36.650 1.663 0.868 1.00 1.00 O ATOM 396 CG2 THR A 453 36.621 -0.741 0.688 1.00 1.00 C ATOM 0 H THR A 453 37.616 2.666 -1.076 1.00 1.00 H new ATOM 0 HA THR A 453 38.878 0.386 -0.032 1.00 1.00 H new ATOM 0 HB THR A 453 35.949 0.672 -0.788 1.00 1.00 H new ATOM 0 HG1 THR A 453 36.563 2.508 0.379 1.00 1.00 H new ATOM 0 HG21 THR A 453 35.654 -0.788 1.189 1.00 1.00 H new ATOM 0 HG22 THR A 453 36.701 -1.562 -0.025 1.00 1.00 H new ATOM 0 HG23 THR A 453 37.417 -0.824 1.428 1.00 1.00 H new ATOM 404 N ILE A 454 37.482 0.067 -3.020 1.00 1.00 N ATOM 405 CA ILE A 454 37.421 -0.735 -4.241 1.00 1.00 C ATOM 406 C ILE A 454 38.829 -0.931 -4.789 1.00 1.00 C ATOM 407 O ILE A 454 39.186 -1.996 -5.317 1.00 1.00 O ATOM 408 CB ILE A 454 36.554 -0.015 -5.271 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.103 0.044 -4.771 1.00 1.00 C ATOM 410 CG2 ILE A 454 36.606 -0.784 -6.594 1.00 1.00 C ATOM 411 CD1 ILE A 454 34.300 0.996 -5.664 1.00 1.00 C ATOM 0 H ILE A 454 36.983 0.954 -3.085 1.00 1.00 H new ATOM 0 HA ILE A 454 36.986 -1.710 -4.023 1.00 1.00 H new ATOM 0 HB ILE A 454 36.926 0.999 -5.419 1.00 1.00 H new ATOM 0 HG12 ILE A 454 34.659 -0.951 -4.789 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.076 0.387 -3.737 1.00 1.00 H new ATOM 0 HG21 ILE A 454 35.989 -0.276 -7.335 1.00 1.00 H new ATOM 0 HG22 ILE A 454 37.636 -0.829 -6.949 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.230 -1.796 -6.442 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.269 1.041 -5.313 1.00 1.00 H new ATOM 0 HD12 ILE A 454 34.741 1.992 -5.623 1.00 1.00 H new ATOM 0 HD13 ILE A 454 34.318 0.633 -6.692 1.00 1.00 H new ATOM 423 N ALA A 455 39.623 0.128 -4.727 1.00 1.00 N ATOM 424 CA ALA A 455 40.984 0.020 -5.301 1.00 1.00 C ATOM 425 C ALA A 455 41.767 -1.080 -4.574 1.00 1.00 C ATOM 426 O ALA A 455 42.539 -1.833 -5.176 1.00 1.00 O ATOM 427 CB ALA A 455 41.771 1.337 -5.240 1.00 1.00 C ATOM 0 H ALA A 455 39.382 1.029 -4.314 1.00 1.00 H new ATOM 0 HA ALA A 455 40.862 -0.229 -6.355 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.759 1.191 -5.676 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.238 2.106 -5.799 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.876 1.651 -4.201 1.00 1.00 H new ATOM 433 N VAL A 456 41.553 -1.165 -3.263 1.00 1.00 N ATOM 434 CA VAL A 456 42.204 -2.170 -2.448 1.00 1.00 C ATOM 435 C VAL A 456 41.728 -3.554 -2.866 1.00 1.00 C ATOM 436 O VAL A 456 42.522 -4.492 -2.942 1.00 1.00 O ATOM 437 CB VAL A 456 41.896 -1.941 -0.975 1.00 1.00 C ATOM 438 CG1 VAL A 456 42.409 -3.130 -0.160 1.00 1.00 C ATOM 439 CG2 VAL A 456 42.579 -0.658 -0.493 1.00 1.00 C ATOM 0 H VAL A 456 40.930 -0.544 -2.747 1.00 1.00 H new ATOM 0 HA VAL A 456 43.282 -2.097 -2.594 1.00 1.00 H new ATOM 0 HB VAL A 456 40.818 -1.843 -0.843 1.00 1.00 H new ATOM 0 HG11 VAL A 456 42.190 -2.969 0.896 1.00 1.00 H new ATOM 0 HG12 VAL A 456 41.917 -4.042 -0.498 1.00 1.00 H new ATOM 0 HG13 VAL A 456 43.486 -3.227 -0.296 1.00 1.00 H new ATOM 0 HG21 VAL A 456 42.354 -0.500 0.562 1.00 1.00 H new ATOM 0 HG22 VAL A 456 43.657 -0.748 -0.625 1.00 1.00 H new ATOM 0 HG23 VAL A 456 42.212 0.189 -1.073 1.00 1.00 H new ATOM 449 N LEU A 457 40.430 -3.698 -3.124 1.00 1.00 N ATOM 450 CA LEU A 457 39.902 -5.001 -3.511 1.00 1.00 C ATOM 451 C LEU A 457 40.543 -5.443 -4.828 1.00 1.00 C ATOM 452 O LEU A 457 40.922 -6.607 -4.997 1.00 1.00 O ATOM 453 CB LEU A 457 38.381 -4.918 -3.681 1.00 1.00 C ATOM 454 CG LEU A 457 37.710 -4.714 -2.313 1.00 1.00 C ATOM 455 CD1 LEU A 457 36.214 -4.445 -2.514 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.891 -5.965 -1.444 1.00 1.00 C ATOM 0 H LEU A 457 39.740 -2.948 -3.074 1.00 1.00 H new ATOM 0 HA LEU A 457 40.135 -5.727 -2.732 1.00 1.00 H new ATOM 0 HB2 LEU A 457 38.126 -4.094 -4.347 1.00 1.00 H new ATOM 0 HB3 LEU A 457 38.008 -5.831 -4.146 1.00 1.00 H new ATOM 0 HG LEU A 457 38.174 -3.864 -1.813 1.00 1.00 H new ATOM 0 HD11 LEU A 457 35.737 -4.300 -1.545 1.00 1.00 H new ATOM 0 HD12 LEU A 457 36.084 -3.548 -3.120 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.756 -5.295 -3.020 1.00 1.00 H new ATOM 0 HD21 LEU A 457 37.412 -5.809 -0.477 1.00 1.00 H new ATOM 0 HD22 LEU A 457 37.436 -6.822 -1.941 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.954 -6.154 -1.295 1.00 1.00 H new ATOM 468 N LEU A 458 40.667 -4.502 -5.750 1.00 1.00 N ATOM 469 CA LEU A 458 41.280 -4.776 -7.043 1.00 1.00 C ATOM 470 C LEU A 458 42.740 -5.170 -6.849 1.00 1.00 C ATOM 471 O LEU A 458 43.253 -6.074 -7.510 1.00 1.00 O ATOM 472 CB LEU A 458 41.189 -3.544 -7.948 1.00 1.00 C ATOM 473 CG LEU A 458 39.730 -3.300 -8.349 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.622 -1.958 -9.075 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.234 -4.418 -9.276 1.00 1.00 C ATOM 0 H LEU A 458 40.351 -3.540 -5.628 1.00 1.00 H new ATOM 0 HA LEU A 458 40.745 -5.599 -7.518 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.584 -2.671 -7.429 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.801 -3.690 -8.838 1.00 1.00 H new ATOM 0 HG LEU A 458 39.115 -3.289 -7.449 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.585 -1.782 -9.362 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.957 -1.159 -8.414 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.247 -1.976 -9.968 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.196 -4.229 -9.551 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.849 -4.444 -10.176 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.304 -5.376 -8.761 1.00 1.00 H new ATOM 487 N ALA A 459 43.401 -4.461 -5.937 1.00 1.00 N ATOM 488 CA ALA A 459 44.808 -4.725 -5.656 1.00 1.00 C ATOM 489 C ALA A 459 44.998 -6.174 -5.217 1.00 1.00 C ATOM 490 O ALA A 459 45.971 -6.829 -5.589 1.00 1.00 O ATOM 491 CB ALA A 459 45.304 -3.784 -4.554 1.00 1.00 C ATOM 0 H ALA A 459 42.990 -3.708 -5.386 1.00 1.00 H new ATOM 0 HA ALA A 459 45.384 -4.553 -6.565 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.355 -3.986 -4.349 1.00 1.00 H new ATOM 0 HB2 ALA A 459 45.190 -2.750 -4.880 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.720 -3.945 -3.648 1.00 1.00 H new ATOM 497 N LEU A 460 44.059 -6.661 -4.412 1.00 1.00 N ATOM 498 CA LEU A 460 44.112 -8.027 -3.904 1.00 1.00 C ATOM 499 C LEU A 460 44.043 -9.033 -5.047 1.00 1.00 C ATOM 500 O LEU A 460 44.740 -10.046 -5.050 1.00 1.00 O ATOM 501 CB LEU A 460 42.952 -8.271 -2.936 1.00 1.00 C ATOM 502 CG LEU A 460 43.171 -7.466 -1.650 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.910 -7.529 -0.787 1.00 1.00 C ATOM 504 CD2 LEU A 460 44.358 -8.033 -0.859 1.00 1.00 C ATOM 0 H LEU A 460 43.249 -6.127 -4.097 1.00 1.00 H new ATOM 0 HA LEU A 460 45.058 -8.159 -3.379 1.00 1.00 H new ATOM 0 HB2 LEU A 460 42.010 -7.981 -3.402 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.878 -9.333 -2.703 1.00 1.00 H new ATOM 0 HG LEU A 460 43.386 -6.431 -1.916 1.00 1.00 H new ATOM 0 HD11 LEU A 460 42.066 -6.957 0.127 1.00 1.00 H new ATOM 0 HD12 LEU A 460 41.070 -7.109 -1.339 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.694 -8.567 -0.533 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.500 -7.450 0.051 1.00 1.00 H new ATOM 0 HD22 LEU A 460 44.158 -9.072 -0.597 1.00 1.00 H new ATOM 0 HD23 LEU A 460 45.260 -7.980 -1.469 1.00 1.00 H new ATOM 516 N ARG A 461 43.185 -8.736 -6.017 1.00 1.00 N ATOM 517 CA ARG A 461 43.016 -9.614 -7.167 1.00 1.00 C ATOM 518 C ARG A 461 44.350 -9.769 -7.888 1.00 1.00 C ATOM 519 O ARG A 461 44.735 -10.875 -8.265 1.00 1.00 O ATOM 520 CB ARG A 461 41.948 -9.033 -8.109 1.00 1.00 C ATOM 521 CG ARG A 461 41.669 -9.985 -9.285 1.00 1.00 C ATOM 522 CD ARG A 461 42.520 -9.611 -10.508 1.00 1.00 C ATOM 523 NE ARG A 461 42.181 -10.476 -11.632 1.00 1.00 N ATOM 524 CZ ARG A 461 42.955 -10.536 -12.711 1.00 1.00 C ATOM 525 NH1 ARG A 461 44.041 -9.815 -12.776 1.00 1.00 N ATOM 526 NH2 ARG A 461 42.629 -11.317 -13.703 1.00 1.00 N ATOM 0 H ARG A 461 42.600 -7.900 -6.030 1.00 1.00 H new ATOM 0 HA ARG A 461 42.684 -10.598 -6.836 1.00 1.00 H new ATOM 0 HB2 ARG A 461 41.027 -8.856 -7.554 1.00 1.00 H new ATOM 0 HB3 ARG A 461 42.281 -8.068 -8.490 1.00 1.00 H new ATOM 0 HG2 ARG A 461 41.885 -11.011 -8.987 1.00 1.00 H new ATOM 0 HG3 ARG A 461 40.612 -9.945 -9.547 1.00 1.00 H new ATOM 0 HD2 ARG A 461 42.349 -8.568 -10.776 1.00 1.00 H new ATOM 0 HD3 ARG A 461 43.579 -9.709 -10.269 1.00 1.00 H new ATOM 0 HE ARG A 461 41.335 -11.045 -11.589 1.00 1.00 H new ATOM 0 HH11 ARG A 461 44.296 -9.206 -11.999 1.00 1.00 H new ATOM 0 HH12 ARG A 461 44.635 -9.861 -13.604 1.00 1.00 H new ATOM 0 HH21 ARG A 461 41.781 -11.881 -13.651 1.00 1.00 H new ATOM 0 HH22 ARG A 461 43.222 -11.364 -14.531 1.00 1.00 H new ATOM 540 N PHE A 462 45.066 -8.661 -8.057 1.00 1.00 N ATOM 541 CA PHE A 462 46.371 -8.675 -8.705 1.00 1.00 C ATOM 542 C PHE A 462 47.315 -9.564 -7.911 1.00 1.00 C ATOM 543 O PHE A 462 48.026 -10.403 -8.466 1.00 1.00 O ATOM 544 CB PHE A 462 46.933 -7.252 -8.777 1.00 1.00 C ATOM 545 CG PHE A 462 48.277 -7.272 -9.464 1.00 1.00 C ATOM 546 CD1 PHE A 462 48.355 -7.487 -10.846 1.00 1.00 C ATOM 547 CD2 PHE A 462 49.446 -7.066 -8.721 1.00 1.00 C ATOM 548 CE1 PHE A 462 49.602 -7.499 -11.483 1.00 1.00 C ATOM 549 CE2 PHE A 462 50.693 -7.080 -9.359 1.00 1.00 C ATOM 550 CZ PHE A 462 50.770 -7.295 -10.740 1.00 1.00 C ATOM 0 H PHE A 462 44.761 -7.737 -7.751 1.00 1.00 H new ATOM 0 HA PHE A 462 46.270 -9.065 -9.718 1.00 1.00 H new ATOM 0 HB2 PHE A 462 46.245 -6.606 -9.321 1.00 1.00 H new ATOM 0 HB3 PHE A 462 47.032 -6.838 -7.773 1.00 1.00 H new ATOM 0 HD1 PHE A 462 47.454 -7.643 -11.420 1.00 1.00 H new ATOM 0 HD2 PHE A 462 49.386 -6.896 -7.656 1.00 1.00 H new ATOM 0 HE1 PHE A 462 49.662 -7.666 -12.548 1.00 1.00 H new ATOM 0 HE2 PHE A 462 51.595 -6.925 -8.785 1.00 1.00 H new ATOM 0 HZ PHE A 462 51.731 -7.303 -11.232 1.00 1.00 H new ATOM 560 N CYS A 463 47.270 -9.392 -6.596 1.00 1.00 N ATOM 561 CA CYS A 463 48.072 -10.196 -5.689 1.00 1.00 C ATOM 562 C CYS A 463 47.534 -11.620 -5.693 1.00 1.00 C ATOM 563 O CYS A 463 48.230 -12.562 -5.316 1.00 1.00 O ATOM 564 CB CYS A 463 48.012 -9.620 -4.273 1.00 1.00 C ATOM 565 SG CYS A 463 48.654 -7.927 -4.281 1.00 1.00 S ATOM 0 H CYS A 463 46.682 -8.698 -6.134 1.00 1.00 H new ATOM 0 HA CYS A 463 49.111 -10.190 -6.018 1.00 1.00 H new ATOM 0 HB2 CYS A 463 46.985 -9.629 -3.909 1.00 1.00 H new ATOM 0 HB3 CYS A 463 48.597 -10.239 -3.592 1.00 1.00 H new ATOM 0 HG CYS A 463 47.764 -7.128 -4.789 1.00 1.00 H new ATOM 571 N GLY A 464 46.292 -11.771 -6.145 1.00 1.00 N ATOM 572 CA GLY A 464 45.683 -13.091 -6.215 1.00 1.00 C ATOM 573 C GLY A 464 46.527 -13.972 -7.125 1.00 1.00 C ATOM 574 O GLY A 464 46.677 -15.170 -6.886 1.00 1.00 O ATOM 0 H GLY A 464 45.697 -11.006 -6.463 1.00 1.00 H new ATOM 0 HA2 GLY A 464 45.618 -13.530 -5.219 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.665 -13.017 -6.599 1.00 1.00 H new ATOM 578 N ILE A 465 47.107 -13.355 -8.150 1.00 1.00 N ATOM 579 CA ILE A 465 47.978 -14.066 -9.080 1.00 1.00 C ATOM 580 C ILE A 465 49.230 -14.532 -8.344 1.00 1.00 C ATOM 581 O ILE A 465 49.699 -15.656 -8.529 1.00 1.00 O ATOM 582 CB ILE A 465 48.374 -13.147 -10.239 1.00 1.00 C ATOM 583 CG1 ILE A 465 47.108 -12.572 -10.895 1.00 1.00 C ATOM 584 CG2 ILE A 465 49.196 -13.928 -11.267 1.00 1.00 C ATOM 585 CD1 ILE A 465 46.185 -13.697 -11.385 1.00 1.00 C ATOM 0 H ILE A 465 46.989 -12.363 -8.358 1.00 1.00 H new ATOM 0 HA ILE A 465 47.446 -14.929 -9.481 1.00 1.00 H new ATOM 0 HB ILE A 465 48.982 -12.326 -9.858 1.00 1.00 H new ATOM 0 HG12 ILE A 465 46.576 -11.945 -10.180 1.00 1.00 H new ATOM 0 HG13 ILE A 465 47.386 -11.933 -11.733 1.00 1.00 H new ATOM 0 HG21 ILE A 465 49.474 -13.267 -12.088 1.00 1.00 H new ATOM 0 HG22 ILE A 465 50.097 -14.316 -10.793 1.00 1.00 H new ATOM 0 HG23 ILE A 465 48.603 -14.757 -11.653 1.00 1.00 H new ATOM 0 HD11 ILE A 465 45.297 -13.264 -11.845 1.00 1.00 H new ATOM 0 HD12 ILE A 465 46.713 -14.307 -12.118 1.00 1.00 H new ATOM 0 HD13 ILE A 465 45.890 -14.319 -10.540 1.00 1.00 H new