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 74:sc= 0.828 USER MOD Single : A 463 CYS SG : rot 77:sc= 0.775 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.699 13.144 3.293 1.00 1.00 N ATOM 210 CA TRP A 443 28.420 12.174 2.239 1.00 1.00 C ATOM 211 C TRP A 443 29.556 12.165 1.221 1.00 1.00 C ATOM 212 O TRP A 443 29.899 11.119 0.672 1.00 1.00 O ATOM 213 CB TRP A 443 27.079 12.459 1.547 1.00 1.00 C ATOM 214 CG TRP A 443 27.057 13.839 0.973 1.00 1.00 C ATOM 215 CD1 TRP A 443 26.656 14.945 1.634 1.00 1.00 C ATOM 216 CD2 TRP A 443 27.404 14.269 -0.376 1.00 1.00 C ATOM 217 NE1 TRP A 443 26.754 16.034 0.784 1.00 1.00 N ATOM 218 CE2 TRP A 443 27.208 15.667 -0.466 1.00 1.00 C ATOM 219 CE3 TRP A 443 27.873 13.591 -1.516 1.00 1.00 C ATOM 220 CZ2 TRP A 443 27.467 16.367 -1.646 1.00 1.00 C ATOM 221 CZ3 TRP A 443 28.133 14.292 -2.705 1.00 1.00 C ATOM 222 CH2 TRP A 443 27.930 15.678 -2.769 1.00 1.00 C ATOM 0 HA TRP A 443 28.347 11.189 2.701 1.00 1.00 H new ATOM 0 HB2 TRP A 443 26.912 11.729 0.755 1.00 1.00 H new ATOM 0 HB3 TRP A 443 26.265 12.346 2.263 1.00 1.00 H new ATOM 0 HD1 TRP A 443 26.315 14.976 2.658 1.00 1.00 H new ATOM 0 HE1 TRP A 443 26.519 16.990 1.050 1.00 1.00 H new ATOM 0 HE3 TRP A 443 28.034 12.524 -1.477 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 27.310 17.435 -1.690 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 28.491 13.761 -3.574 1.00 1.00 H new ATOM 0 HH2 TRP A 443 28.132 16.212 -3.686 1.00 1.00 H new ATOM 233 N VAL A 444 30.150 13.334 0.990 1.00 1.00 N ATOM 234 CA VAL A 444 31.265 13.447 0.051 1.00 1.00 C ATOM 235 C VAL A 444 32.438 12.605 0.536 1.00 1.00 C ATOM 236 O VAL A 444 33.072 11.888 -0.238 1.00 1.00 O ATOM 237 CB VAL A 444 31.716 14.906 -0.068 1.00 1.00 C ATOM 238 CG1 VAL A 444 32.999 14.982 -0.899 1.00 1.00 C ATOM 239 CG2 VAL A 444 30.624 15.733 -0.747 1.00 1.00 C ATOM 0 H VAL A 444 29.881 14.211 1.436 1.00 1.00 H new ATOM 0 HA VAL A 444 30.932 13.091 -0.924 1.00 1.00 H new ATOM 0 HB VAL A 444 31.903 15.303 0.930 1.00 1.00 H new ATOM 0 HG11 VAL A 444 33.318 16.021 -0.982 1.00 1.00 H new ATOM 0 HG12 VAL A 444 33.782 14.400 -0.413 1.00 1.00 H new ATOM 0 HG13 VAL A 444 32.812 14.579 -1.894 1.00 1.00 H new ATOM 0 HG21 VAL A 444 30.951 16.770 -0.829 1.00 1.00 H new ATOM 0 HG22 VAL A 444 30.431 15.334 -1.743 1.00 1.00 H new ATOM 0 HG23 VAL A 444 29.710 15.686 -0.154 1.00 1.00 H new ATOM 249 N LEU A 445 32.721 12.711 1.828 1.00 1.00 N ATOM 250 CA LEU A 445 33.822 11.968 2.426 1.00 1.00 C ATOM 251 C LEU A 445 33.585 10.467 2.305 1.00 1.00 C ATOM 252 O LEU A 445 34.510 9.700 2.035 1.00 1.00 O ATOM 253 CB LEU A 445 33.972 12.359 3.904 1.00 1.00 C ATOM 254 CG LEU A 445 35.113 11.566 4.557 1.00 1.00 C ATOM 255 CD1 LEU A 445 36.421 11.808 3.800 1.00 1.00 C ATOM 256 CD2 LEU A 445 35.277 12.026 6.007 1.00 1.00 C ATOM 0 H LEU A 445 32.205 13.302 2.480 1.00 1.00 H new ATOM 0 HA LEU A 445 34.740 12.216 1.893 1.00 1.00 H new ATOM 0 HB2 LEU A 445 34.171 13.428 3.985 1.00 1.00 H new ATOM 0 HB3 LEU A 445 33.039 12.167 4.433 1.00 1.00 H new ATOM 0 HG LEU A 445 34.875 10.503 4.527 1.00 1.00 H new ATOM 0 HD11 LEU A 445 37.224 11.241 4.271 1.00 1.00 H new ATOM 0 HD12 LEU A 445 36.308 11.485 2.765 1.00 1.00 H new ATOM 0 HD13 LEU A 445 36.664 12.870 3.824 1.00 1.00 H new ATOM 0 HD21 LEU A 445 36.086 11.467 6.477 1.00 1.00 H new ATOM 0 HD22 LEU A 445 35.512 13.090 6.027 1.00 1.00 H new ATOM 0 HD23 LEU A 445 34.350 11.849 6.552 1.00 1.00 H new ATOM 268 N ALA A 446 32.342 10.054 2.538 1.00 1.00 N ATOM 269 CA ALA A 446 31.986 8.640 2.487 1.00 1.00 C ATOM 270 C ALA A 446 32.248 8.031 1.107 1.00 1.00 C ATOM 271 O ALA A 446 32.752 6.915 0.993 1.00 1.00 O ATOM 272 CB ALA A 446 30.508 8.470 2.837 1.00 1.00 C ATOM 0 H ALA A 446 31.567 10.677 2.763 1.00 1.00 H new ATOM 0 HA ALA A 446 32.612 8.118 3.210 1.00 1.00 H new ATOM 0 HB1 ALA A 446 30.244 7.413 2.798 1.00 1.00 H new ATOM 0 HB2 ALA A 446 30.325 8.853 3.841 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.899 9.022 2.122 1.00 1.00 H new ATOM 278 N LEU A 447 31.894 8.785 0.065 1.00 1.00 N ATOM 279 CA LEU A 447 32.084 8.326 -1.312 1.00 1.00 C ATOM 280 C LEU A 447 33.570 8.138 -1.631 1.00 1.00 C ATOM 281 O LEU A 447 33.947 7.202 -2.331 1.00 1.00 O ATOM 282 CB LEU A 447 31.455 9.298 -2.327 1.00 1.00 C ATOM 283 CG LEU A 447 29.962 8.981 -2.571 1.00 1.00 C ATOM 284 CD1 LEU A 447 29.120 9.330 -1.343 1.00 1.00 C ATOM 285 CD2 LEU A 447 29.464 9.809 -3.761 1.00 1.00 C ATOM 0 H LEU A 447 31.476 9.712 0.147 1.00 1.00 H new ATOM 0 HA LEU A 447 31.579 7.364 -1.398 1.00 1.00 H new ATOM 0 HB2 LEU A 447 31.555 10.320 -1.962 1.00 1.00 H new ATOM 0 HB3 LEU A 447 31.998 9.241 -3.270 1.00 1.00 H new ATOM 0 HG LEU A 447 29.863 7.915 -2.773 1.00 1.00 H new ATOM 0 HD11 LEU A 447 28.074 9.097 -1.541 1.00 1.00 H new ATOM 0 HD12 LEU A 447 29.465 8.749 -0.488 1.00 1.00 H new ATOM 0 HD13 LEU A 447 29.220 10.393 -1.123 1.00 1.00 H new ATOM 0 HD21 LEU A 447 28.411 9.592 -3.940 1.00 1.00 H new ATOM 0 HD22 LEU A 447 29.583 10.870 -3.541 1.00 1.00 H new ATOM 0 HD23 LEU A 447 30.043 9.555 -4.649 1.00 1.00 H new ATOM 297 N ILE A 448 34.403 9.048 -1.134 1.00 1.00 N ATOM 298 CA ILE A 448 35.841 8.992 -1.395 1.00 1.00 C ATOM 299 C ILE A 448 36.437 7.699 -0.830 1.00 1.00 C ATOM 300 O ILE A 448 37.241 7.042 -1.486 1.00 1.00 O ATOM 301 CB ILE A 448 36.533 10.199 -0.757 1.00 1.00 C ATOM 302 CG1 ILE A 448 36.096 11.478 -1.480 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.055 10.040 -0.884 1.00 1.00 C ATOM 304 CD1 ILE A 448 36.541 12.700 -0.675 1.00 1.00 C ATOM 0 H ILE A 448 34.110 9.831 -0.550 1.00 1.00 H new ATOM 0 HA ILE A 448 36.000 9.011 -2.473 1.00 1.00 H new ATOM 0 HB ILE A 448 36.258 10.262 0.296 1.00 1.00 H new ATOM 0 HG12 ILE A 448 36.531 11.510 -2.479 1.00 1.00 H new ATOM 0 HG13 ILE A 448 35.013 11.486 -1.604 1.00 1.00 H new ATOM 0 HG21 ILE A 448 38.550 10.899 -0.430 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.369 9.129 -0.375 1.00 1.00 H new ATOM 0 HG23 ILE A 448 38.328 9.979 -1.938 1.00 1.00 H new ATOM 0 HD11 ILE A 448 36.229 13.608 -1.191 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.085 12.670 0.314 1.00 1.00 H new ATOM 0 HD13 ILE A 448 37.626 12.694 -0.574 1.00 1.00 H new ATOM 316 N VAL A 449 36.028 7.338 0.381 1.00 1.00 N ATOM 317 CA VAL A 449 36.508 6.120 1.032 1.00 1.00 C ATOM 318 C VAL A 449 36.121 4.885 0.221 1.00 1.00 C ATOM 319 O VAL A 449 36.908 3.956 0.086 1.00 1.00 O ATOM 320 CB VAL A 449 35.928 6.008 2.451 1.00 1.00 C ATOM 321 CG1 VAL A 449 36.239 4.630 3.048 1.00 1.00 C ATOM 322 CG2 VAL A 449 36.558 7.082 3.340 1.00 1.00 C ATOM 0 H VAL A 449 35.361 7.874 0.936 1.00 1.00 H new ATOM 0 HA VAL A 449 37.595 6.175 1.092 1.00 1.00 H new ATOM 0 HB VAL A 449 34.848 6.143 2.400 1.00 1.00 H new ATOM 0 HG11 VAL A 449 35.822 4.566 4.053 1.00 1.00 H new ATOM 0 HG12 VAL A 449 35.798 3.854 2.422 1.00 1.00 H new ATOM 0 HG13 VAL A 449 37.319 4.489 3.094 1.00 1.00 H new ATOM 0 HG21 VAL A 449 36.149 7.006 4.348 1.00 1.00 H new ATOM 0 HG22 VAL A 449 37.638 6.938 3.375 1.00 1.00 H new ATOM 0 HG23 VAL A 449 36.336 8.068 2.932 1.00 1.00 H new ATOM 332 N ILE A 450 34.892 4.854 -0.278 1.00 1.00 N ATOM 333 CA ILE A 450 34.426 3.695 -1.034 1.00 1.00 C ATOM 334 C ILE A 450 35.261 3.530 -2.312 1.00 1.00 C ATOM 335 O ILE A 450 35.659 2.418 -2.636 1.00 1.00 O ATOM 336 CB ILE A 450 32.953 3.870 -1.412 1.00 1.00 C ATOM 337 CG1 ILE A 450 32.106 3.869 -0.137 1.00 1.00 C ATOM 338 CG2 ILE A 450 32.521 2.677 -2.282 1.00 1.00 C ATOM 339 CD1 ILE A 450 30.683 4.323 -0.465 1.00 1.00 C ATOM 0 H ILE A 450 34.208 5.604 -0.177 1.00 1.00 H new ATOM 0 HA ILE A 450 34.536 2.807 -0.411 1.00 1.00 H new ATOM 0 HB ILE A 450 32.818 4.807 -1.953 1.00 1.00 H new ATOM 0 HG12 ILE A 450 32.088 2.870 0.299 1.00 1.00 H new ATOM 0 HG13 ILE A 450 32.548 4.533 0.606 1.00 1.00 H new ATOM 0 HG21 ILE A 450 31.473 2.789 -2.559 1.00 1.00 H new ATOM 0 HG22 ILE A 450 33.133 2.644 -3.184 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.651 1.752 -1.721 1.00 1.00 H new ATOM 0 HD11 ILE A 450 30.082 4.321 0.444 1.00 1.00 H new ATOM 0 HD12 ILE A 450 30.709 5.330 -0.881 1.00 1.00 H new ATOM 0 HD13 ILE A 450 30.242 3.641 -1.192 1.00 1.00 H new ATOM 351 N PHE A 451 35.545 4.613 -3.041 1.00 1.00 N ATOM 352 CA PHE A 451 36.346 4.466 -4.261 1.00 1.00 C ATOM 353 C PHE A 451 37.692 3.833 -3.924 1.00 1.00 C ATOM 354 O PHE A 451 38.155 2.906 -4.587 1.00 1.00 O ATOM 355 CB PHE A 451 36.576 5.815 -4.958 1.00 1.00 C ATOM 356 CG PHE A 451 35.297 6.265 -5.622 1.00 1.00 C ATOM 357 CD1 PHE A 451 34.789 5.546 -6.713 1.00 1.00 C ATOM 358 CD2 PHE A 451 34.610 7.383 -5.141 1.00 1.00 C ATOM 359 CE1 PHE A 451 33.595 5.948 -7.322 1.00 1.00 C ATOM 360 CE2 PHE A 451 33.414 7.784 -5.748 1.00 1.00 C ATOM 361 CZ PHE A 451 32.907 7.067 -6.839 1.00 1.00 C ATOM 0 H PHE A 451 35.247 5.564 -2.822 1.00 1.00 H new ATOM 0 HA PHE A 451 35.791 3.823 -4.944 1.00 1.00 H new ATOM 0 HB2 PHE A 451 36.903 6.560 -4.232 1.00 1.00 H new ATOM 0 HB3 PHE A 451 37.370 5.722 -5.699 1.00 1.00 H new ATOM 0 HD1 PHE A 451 35.319 4.681 -7.084 1.00 1.00 H new ATOM 0 HD2 PHE A 451 35.002 7.938 -4.301 1.00 1.00 H new ATOM 0 HE1 PHE A 451 33.205 5.395 -8.164 1.00 1.00 H new ATOM 0 HE2 PHE A 451 32.882 8.647 -5.375 1.00 1.00 H new ATOM 0 HZ PHE A 451 31.985 7.378 -7.308 1.00 1.00 H new ATOM 371 N LEU A 452 38.288 4.345 -2.855 1.00 1.00 N ATOM 372 CA LEU A 452 39.567 3.837 -2.366 1.00 1.00 C ATOM 373 C LEU A 452 39.420 2.394 -1.882 1.00 1.00 C ATOM 374 O LEU A 452 40.314 1.573 -2.087 1.00 1.00 O ATOM 375 CB LEU A 452 40.081 4.711 -1.223 1.00 1.00 C ATOM 376 CG LEU A 452 40.467 6.088 -1.768 1.00 1.00 C ATOM 377 CD1 LEU A 452 40.759 7.034 -0.602 1.00 1.00 C ATOM 378 CD2 LEU A 452 41.709 5.977 -2.669 1.00 1.00 C ATOM 0 H LEU A 452 37.906 5.115 -2.307 1.00 1.00 H new ATOM 0 HA LEU A 452 40.283 3.864 -3.188 1.00 1.00 H new ATOM 0 HB2 LEU A 452 39.313 4.814 -0.456 1.00 1.00 H new ATOM 0 HB3 LEU A 452 40.943 4.240 -0.750 1.00 1.00 H new ATOM 0 HG LEU A 452 39.639 6.480 -2.359 1.00 1.00 H new ATOM 0 HD11 LEU A 452 41.034 8.015 -0.989 1.00 1.00 H new ATOM 0 HD12 LEU A 452 39.871 7.127 0.023 1.00 1.00 H new ATOM 0 HD13 LEU A 452 41.581 6.635 -0.007 1.00 1.00 H new ATOM 0 HD21 LEU A 452 41.972 6.964 -3.049 1.00 1.00 H new ATOM 0 HD22 LEU A 452 42.543 5.577 -2.092 1.00 1.00 H new ATOM 0 HD23 LEU A 452 41.494 5.311 -3.505 1.00 1.00 H new ATOM 390 N THR A 453 38.295 2.079 -1.247 1.00 1.00 N ATOM 391 CA THR A 453 38.058 0.727 -0.754 1.00 1.00 C ATOM 392 C THR A 453 38.076 -0.257 -1.919 1.00 1.00 C ATOM 393 O THR A 453 38.664 -1.334 -1.844 1.00 1.00 O ATOM 394 CB THR A 453 36.707 0.653 -0.039 1.00 1.00 C ATOM 395 OG1 THR A 453 36.603 1.725 0.888 1.00 1.00 O ATOM 396 CG2 THR A 453 36.599 -0.678 0.708 1.00 1.00 C ATOM 0 H THR A 453 37.538 2.737 -1.063 1.00 1.00 H new ATOM 0 HA THR A 453 38.846 0.467 -0.048 1.00 1.00 H new ATOM 0 HB THR A 453 35.903 0.726 -0.771 1.00 1.00 H new ATOM 0 HG1 THR A 453 36.447 2.563 0.403 1.00 1.00 H new ATOM 0 HG21 THR A 453 35.637 -0.732 1.218 1.00 1.00 H new ATOM 0 HG22 THR A 453 36.680 -1.501 -0.002 1.00 1.00 H new ATOM 0 HG23 THR A 453 37.403 -0.750 1.441 1.00 1.00 H new ATOM 404 N ILE A 454 37.429 0.144 -3.004 1.00 1.00 N ATOM 405 CA ILE A 454 37.364 -0.679 -4.204 1.00 1.00 C ATOM 406 C ILE A 454 38.765 -0.892 -4.768 1.00 1.00 C ATOM 407 O ILE A 454 39.108 -1.999 -5.183 1.00 1.00 O ATOM 408 CB ILE A 454 36.477 -0.011 -5.253 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.025 -0.021 -4.767 1.00 1.00 C ATOM 410 CG2 ILE A 454 36.584 -0.777 -6.573 1.00 1.00 C ATOM 411 CD1 ILE A 454 34.181 0.894 -5.655 1.00 1.00 C ATOM 0 H ILE A 454 36.940 1.036 -3.078 1.00 1.00 H new ATOM 0 HA ILE A 454 36.935 -1.646 -3.943 1.00 1.00 H new ATOM 0 HB ILE A 454 36.801 1.018 -5.407 1.00 1.00 H new ATOM 0 HG12 ILE A 454 34.629 -1.036 -4.793 1.00 1.00 H new ATOM 0 HG13 ILE A 454 34.975 0.314 -3.731 1.00 1.00 H new ATOM 0 HG21 ILE A 454 35.951 -0.301 -7.322 1.00 1.00 H new ATOM 0 HG22 ILE A 454 37.619 -0.770 -6.915 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.258 -1.806 -6.424 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.148 0.886 -5.308 1.00 1.00 H new ATOM 0 HD12 ILE A 454 34.572 1.910 -5.606 1.00 1.00 H new ATOM 0 HD13 ILE A 454 34.221 0.539 -6.685 1.00 1.00 H new ATOM 423 N ALA A 455 39.571 0.162 -4.792 1.00 1.00 N ATOM 424 CA ALA A 455 40.924 0.049 -5.323 1.00 1.00 C ATOM 425 C ALA A 455 41.672 -1.083 -4.616 1.00 1.00 C ATOM 426 O ALA A 455 42.427 -1.829 -5.237 1.00 1.00 O ATOM 427 CB ALA A 455 41.677 1.366 -5.121 1.00 1.00 C ATOM 0 H ALA A 455 39.317 1.091 -4.456 1.00 1.00 H new ATOM 0 HA ALA A 455 40.865 -0.171 -6.389 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.687 1.273 -5.521 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.153 2.168 -5.641 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.728 1.597 -4.057 1.00 1.00 H new ATOM 433 N VAL A 456 41.435 -1.205 -3.312 1.00 1.00 N ATOM 434 CA VAL A 456 42.072 -2.254 -2.515 1.00 1.00 C ATOM 435 C VAL A 456 41.617 -3.636 -2.983 1.00 1.00 C ATOM 436 O VAL A 456 42.436 -4.546 -3.094 1.00 1.00 O ATOM 437 CB VAL A 456 41.741 -2.080 -1.029 1.00 1.00 C ATOM 438 CG1 VAL A 456 42.289 -3.272 -0.241 1.00 1.00 C ATOM 439 CG2 VAL A 456 42.381 -0.791 -0.511 1.00 1.00 C ATOM 0 H VAL A 456 40.810 -0.595 -2.786 1.00 1.00 H new ATOM 0 HA VAL A 456 43.150 -2.170 -2.650 1.00 1.00 H new ATOM 0 HB VAL A 456 40.660 -2.026 -0.902 1.00 1.00 H new ATOM 0 HG11 VAL A 456 42.054 -3.148 0.816 1.00 1.00 H new ATOM 0 HG12 VAL A 456 41.834 -4.192 -0.609 1.00 1.00 H new ATOM 0 HG13 VAL A 456 43.370 -3.326 -0.368 1.00 1.00 H new ATOM 0 HG21 VAL A 456 42.146 -0.667 0.546 1.00 1.00 H new ATOM 0 HG22 VAL A 456 43.462 -0.845 -0.638 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.992 0.059 -1.071 1.00 1.00 H new ATOM 449 N LEU A 457 40.325 -3.813 -3.251 1.00 1.00 N ATOM 450 CA LEU A 457 39.848 -5.123 -3.691 1.00 1.00 C ATOM 451 C LEU A 457 40.515 -5.516 -5.007 1.00 1.00 C ATOM 452 O LEU A 457 40.943 -6.658 -5.178 1.00 1.00 O ATOM 453 CB LEU A 457 38.324 -5.122 -3.875 1.00 1.00 C ATOM 454 CG LEU A 457 37.614 -5.366 -2.535 1.00 1.00 C ATOM 455 CD1 LEU A 457 37.810 -4.170 -1.603 1.00 1.00 C ATOM 456 CD2 LEU A 457 36.118 -5.559 -2.792 1.00 1.00 C ATOM 0 H LEU A 457 39.609 -3.091 -3.175 1.00 1.00 H new ATOM 0 HA LEU A 457 40.108 -5.848 -2.919 1.00 1.00 H new ATOM 0 HB2 LEU A 457 38.004 -4.168 -4.293 1.00 1.00 H new ATOM 0 HB3 LEU A 457 38.039 -5.894 -4.589 1.00 1.00 H new ATOM 0 HG LEU A 457 38.036 -6.254 -2.065 1.00 1.00 H new ATOM 0 HD11 LEU A 457 37.301 -4.358 -0.658 1.00 1.00 H new ATOM 0 HD12 LEU A 457 38.874 -4.023 -1.419 1.00 1.00 H new ATOM 0 HD13 LEU A 457 37.395 -3.275 -2.067 1.00 1.00 H new ATOM 0 HD21 LEU A 457 35.606 -5.733 -1.846 1.00 1.00 H new ATOM 0 HD22 LEU A 457 35.712 -4.665 -3.266 1.00 1.00 H new ATOM 0 HD23 LEU A 457 35.969 -6.417 -3.448 1.00 1.00 H new ATOM 468 N LEU A 458 40.631 -4.562 -5.925 1.00 1.00 N ATOM 469 CA LEU A 458 41.283 -4.830 -7.205 1.00 1.00 C ATOM 470 C LEU A 458 42.751 -5.181 -6.983 1.00 1.00 C ATOM 471 O LEU A 458 43.296 -6.071 -7.637 1.00 1.00 O ATOM 472 CB LEU A 458 41.176 -3.623 -8.147 1.00 1.00 C ATOM 473 CG LEU A 458 39.838 -3.647 -8.903 1.00 1.00 C ATOM 474 CD1 LEU A 458 38.665 -3.503 -7.932 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.807 -2.488 -9.904 1.00 1.00 C ATOM 0 H LEU A 458 40.288 -3.608 -5.811 1.00 1.00 H new ATOM 0 HA LEU A 458 40.774 -5.674 -7.670 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.261 -2.699 -7.575 1.00 1.00 H new ATOM 0 HB3 LEU A 458 42.002 -3.635 -8.858 1.00 1.00 H new ATOM 0 HG LEU A 458 39.746 -4.600 -9.424 1.00 1.00 H new ATOM 0 HD11 LEU A 458 37.728 -3.522 -8.488 1.00 1.00 H new ATOM 0 HD12 LEU A 458 38.680 -4.326 -7.218 1.00 1.00 H new ATOM 0 HD13 LEU A 458 38.750 -2.557 -7.397 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.860 -2.499 -10.444 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.909 -1.543 -9.370 1.00 1.00 H new ATOM 0 HD23 LEU A 458 40.629 -2.596 -10.611 1.00 1.00 H new ATOM 487 N ALA A 459 43.385 -4.460 -6.060 1.00 1.00 N ATOM 488 CA ALA A 459 44.794 -4.695 -5.766 1.00 1.00 C ATOM 489 C ALA A 459 45.008 -6.138 -5.319 1.00 1.00 C ATOM 490 O ALA A 459 45.992 -6.780 -5.688 1.00 1.00 O ATOM 491 CB ALA A 459 45.265 -3.742 -4.665 1.00 1.00 C ATOM 0 H ALA A 459 42.951 -3.718 -5.510 1.00 1.00 H new ATOM 0 HA ALA A 459 45.373 -4.514 -6.672 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.318 -3.925 -4.452 1.00 1.00 H new ATOM 0 HB2 ALA A 459 45.135 -2.712 -4.996 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.678 -3.910 -3.762 1.00 1.00 H new ATOM 497 N LEU A 460 44.080 -6.633 -4.505 1.00 1.00 N ATOM 498 CA LEU A 460 44.159 -7.994 -3.985 1.00 1.00 C ATOM 499 C LEU A 460 44.100 -9.014 -5.115 1.00 1.00 C ATOM 500 O LEU A 460 44.814 -10.015 -5.107 1.00 1.00 O ATOM 501 CB LEU A 460 43.013 -8.251 -3.001 1.00 1.00 C ATOM 502 CG LEU A 460 43.231 -7.431 -1.723 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.987 -7.522 -0.836 1.00 1.00 C ATOM 504 CD2 LEU A 460 44.444 -7.962 -0.947 1.00 1.00 C ATOM 0 H LEU A 460 43.263 -6.110 -4.191 1.00 1.00 H new ATOM 0 HA LEU A 460 45.112 -8.102 -3.468 1.00 1.00 H new ATOM 0 HB2 LEU A 460 42.061 -7.982 -3.459 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.961 -9.312 -2.758 1.00 1.00 H new ATOM 0 HG LEU A 460 43.413 -6.393 -2.001 1.00 1.00 H new ATOM 0 HD11 LEU A 460 42.144 -6.939 0.071 1.00 1.00 H new ATOM 0 HD12 LEU A 460 41.126 -7.129 -1.376 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.804 -8.563 -0.571 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.585 -7.370 -0.043 1.00 1.00 H new ATOM 0 HD22 LEU A 460 44.274 -9.004 -0.675 1.00 1.00 H new ATOM 0 HD23 LEU A 460 45.335 -7.890 -1.571 1.00 1.00 H new ATOM 516 N ARG A 461 43.235 -8.745 -6.086 1.00 1.00 N ATOM 517 CA ARG A 461 43.078 -9.646 -7.220 1.00 1.00 C ATOM 518 C ARG A 461 44.414 -9.801 -7.935 1.00 1.00 C ATOM 519 O ARG A 461 44.808 -10.912 -8.290 1.00 1.00 O ATOM 520 CB ARG A 461 42.006 -9.091 -8.175 1.00 1.00 C ATOM 521 CG ARG A 461 41.725 -10.072 -9.331 1.00 1.00 C ATOM 522 CD ARG A 461 42.602 -9.756 -10.553 1.00 1.00 C ATOM 523 NE ARG A 461 42.224 -10.618 -11.669 1.00 1.00 N ATOM 524 CZ ARG A 461 43.110 -10.993 -12.588 1.00 1.00 C ATOM 525 NH1 ARG A 461 44.344 -10.573 -12.525 1.00 1.00 N ATOM 526 NH2 ARG A 461 42.741 -11.780 -13.562 1.00 1.00 N ATOM 0 H ARG A 461 42.637 -7.919 -6.111 1.00 1.00 H new ATOM 0 HA ARG A 461 42.755 -10.627 -6.872 1.00 1.00 H new ATOM 0 HB2 ARG A 461 41.085 -8.903 -7.622 1.00 1.00 H new ATOM 0 HB3 ARG A 461 42.336 -8.134 -8.579 1.00 1.00 H new ATOM 0 HG2 ARG A 461 41.913 -11.093 -8.999 1.00 1.00 H new ATOM 0 HG3 ARG A 461 40.673 -10.017 -9.611 1.00 1.00 H new ATOM 0 HD2 ARG A 461 42.486 -8.709 -10.834 1.00 1.00 H new ATOM 0 HD3 ARG A 461 43.653 -9.905 -10.306 1.00 1.00 H new ATOM 0 HE ARG A 461 41.259 -10.940 -11.746 1.00 1.00 H new ATOM 0 HH11 ARG A 461 44.634 -9.954 -11.768 1.00 1.00 H new ATOM 0 HH12 ARG A 461 45.019 -10.864 -13.233 1.00 1.00 H new ATOM 0 HH21 ARG A 461 41.776 -12.106 -13.617 1.00 1.00 H new ATOM 0 HH22 ARG A 461 43.418 -12.069 -14.268 1.00 1.00 H new ATOM 540 N PHE A 462 45.122 -8.692 -8.124 1.00 1.00 N ATOM 541 CA PHE A 462 46.427 -8.712 -8.769 1.00 1.00 C ATOM 542 C PHE A 462 47.377 -9.579 -7.958 1.00 1.00 C ATOM 543 O PHE A 462 48.098 -10.419 -8.494 1.00 1.00 O ATOM 544 CB PHE A 462 46.987 -7.291 -8.878 1.00 1.00 C ATOM 545 CG PHE A 462 48.332 -7.332 -9.562 1.00 1.00 C ATOM 546 CD1 PHE A 462 48.408 -7.550 -10.943 1.00 1.00 C ATOM 547 CD2 PHE A 462 49.504 -7.154 -8.817 1.00 1.00 C ATOM 548 CE1 PHE A 462 49.656 -7.590 -11.578 1.00 1.00 C ATOM 549 CE2 PHE A 462 50.750 -7.193 -9.451 1.00 1.00 C ATOM 550 CZ PHE A 462 50.826 -7.411 -10.832 1.00 1.00 C ATOM 0 H PHE A 462 44.810 -7.764 -7.837 1.00 1.00 H new ATOM 0 HA PHE A 462 46.323 -9.124 -9.773 1.00 1.00 H new ATOM 0 HB2 PHE A 462 46.300 -6.660 -9.441 1.00 1.00 H new ATOM 0 HB3 PHE A 462 47.085 -6.850 -7.886 1.00 1.00 H new ATOM 0 HD1 PHE A 462 47.505 -7.687 -11.519 1.00 1.00 H new ATOM 0 HD2 PHE A 462 49.446 -6.986 -7.752 1.00 1.00 H new ATOM 0 HE1 PHE A 462 49.715 -7.759 -12.643 1.00 1.00 H new ATOM 0 HE2 PHE A 462 51.653 -7.055 -8.875 1.00 1.00 H new ATOM 0 HZ PHE A 462 51.788 -7.441 -11.322 1.00 1.00 H new ATOM 560 N CYS A 463 47.326 -9.378 -6.647 1.00 1.00 N ATOM 561 CA CYS A 463 48.132 -10.147 -5.714 1.00 1.00 C ATOM 562 C CYS A 463 47.615 -11.579 -5.690 1.00 1.00 C ATOM 563 O CYS A 463 48.324 -12.503 -5.292 1.00 1.00 O ATOM 564 CB CYS A 463 48.045 -9.531 -4.317 1.00 1.00 C ATOM 565 SG CYS A 463 48.632 -7.820 -4.376 1.00 1.00 S ATOM 0 H CYS A 463 46.727 -8.681 -6.205 1.00 1.00 H new ATOM 0 HA CYS A 463 49.175 -10.138 -6.029 1.00 1.00 H new ATOM 0 HB2 CYS A 463 47.016 -9.562 -3.957 1.00 1.00 H new ATOM 0 HB3 CYS A 463 48.646 -10.109 -3.615 1.00 1.00 H new ATOM 0 HG CYS A 463 47.716 -7.065 -4.905 1.00 1.00 H new ATOM 571 N GLY A 464 46.377 -11.757 -6.142 1.00 1.00 N ATOM 572 CA GLY A 464 45.784 -13.087 -6.191 1.00 1.00 C ATOM 573 C GLY A 464 46.659 -13.977 -7.062 1.00 1.00 C ATOM 574 O GLY A 464 46.802 -15.173 -6.807 1.00 1.00 O ATOM 0 H GLY A 464 45.772 -11.006 -6.476 1.00 1.00 H new ATOM 0 HA2 GLY A 464 45.703 -13.502 -5.187 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.774 -13.036 -6.597 1.00 1.00 H new ATOM 578 N ILE A 465 47.274 -13.366 -8.071 1.00 1.00 N ATOM 579 CA ILE A 465 48.179 -14.076 -8.968 1.00 1.00 C ATOM 580 C ILE A 465 49.391 -14.574 -8.185 1.00 1.00 C ATOM 581 O ILE A 465 49.860 -15.695 -8.380 1.00 1.00 O ATOM 582 CB ILE A 465 48.638 -13.151 -10.096 1.00 1.00 C ATOM 583 CG1 ILE A 465 47.450 -12.831 -11.006 1.00 1.00 C ATOM 584 CG2 ILE A 465 49.732 -13.844 -10.911 1.00 1.00 C ATOM 585 CD1 ILE A 465 47.829 -11.701 -11.965 1.00 1.00 C ATOM 0 H ILE A 465 47.161 -12.376 -8.288 1.00 1.00 H new ATOM 0 HA ILE A 465 47.653 -14.926 -9.402 1.00 1.00 H new ATOM 0 HB ILE A 465 49.031 -12.227 -9.672 1.00 1.00 H new ATOM 0 HG12 ILE A 465 47.161 -13.718 -11.569 1.00 1.00 H new ATOM 0 HG13 ILE A 465 46.588 -12.539 -10.406 1.00 1.00 H new ATOM 0 HG21 ILE A 465 50.059 -13.185 -11.715 1.00 1.00 H new ATOM 0 HG22 ILE A 465 50.578 -14.074 -10.263 1.00 1.00 H new ATOM 0 HG23 ILE A 465 49.339 -14.768 -11.336 1.00 1.00 H new ATOM 0 HD11 ILE A 465 46.982 -11.474 -12.613 1.00 1.00 H new ATOM 0 HD12 ILE A 465 48.097 -10.813 -11.393 1.00 1.00 H new ATOM 0 HD13 ILE A 465 48.679 -12.010 -12.574 1.00 1.00 H new