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= 1.15 USER MOD Single : A 463 CYS SG : rot 83:sc= 0.326 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 29.095 13.950 2.061 1.00 1.00 N ATOM 210 CA TRP A 443 29.039 13.219 0.797 1.00 1.00 C ATOM 211 C TRP A 443 30.452 12.932 0.303 1.00 1.00 C ATOM 212 O TRP A 443 30.726 11.864 -0.240 1.00 1.00 O ATOM 213 CB TRP A 443 28.274 14.007 -0.268 1.00 1.00 C ATOM 214 CG TRP A 443 28.905 15.349 -0.471 1.00 1.00 C ATOM 215 CD1 TRP A 443 28.483 16.495 0.101 1.00 1.00 C ATOM 216 CD2 TRP A 443 30.059 15.703 -1.290 1.00 1.00 C ATOM 217 NE1 TRP A 443 29.300 17.534 -0.311 1.00 1.00 N ATOM 218 CE2 TRP A 443 30.287 17.094 -1.168 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.920 14.961 -2.115 1.00 1.00 C ATOM 220 CZ2 TRP A 443 31.331 17.726 -1.843 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.974 15.594 -2.797 1.00 1.00 C ATOM 222 CH2 TRP A 443 32.178 16.975 -2.661 1.00 1.00 C ATOM 0 HA TRP A 443 28.512 12.282 0.973 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.269 13.453 -1.207 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.234 14.128 0.036 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.642 16.587 0.773 1.00 1.00 H new ATOM 0 HE1 TRP A 443 29.186 18.504 -0.017 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.771 13.897 -2.226 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 31.484 18.790 -1.734 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 32.630 15.014 -3.429 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.988 17.457 -3.188 1.00 1.00 H new ATOM 233 N VAL A 444 31.351 13.891 0.504 1.00 1.00 N ATOM 234 CA VAL A 444 32.733 13.709 0.081 1.00 1.00 C ATOM 235 C VAL A 444 33.402 12.584 0.877 1.00 1.00 C ATOM 236 O VAL A 444 34.215 11.836 0.333 1.00 1.00 O ATOM 237 CB VAL A 444 33.507 15.029 0.204 1.00 1.00 C ATOM 238 CG1 VAL A 444 33.487 15.521 1.645 1.00 1.00 C ATOM 239 CG2 VAL A 444 34.955 14.811 -0.234 1.00 1.00 C ATOM 0 H VAL A 444 31.152 14.787 0.949 1.00 1.00 H new ATOM 0 HA VAL A 444 32.742 13.414 -0.968 1.00 1.00 H new ATOM 0 HB VAL A 444 33.034 15.776 -0.433 1.00 1.00 H new ATOM 0 HG11 VAL A 444 34.040 16.458 1.717 1.00 1.00 H new ATOM 0 HG12 VAL A 444 32.456 15.683 1.960 1.00 1.00 H new ATOM 0 HG13 VAL A 444 33.951 14.775 2.291 1.00 1.00 H new ATOM 0 HG21 VAL A 444 35.506 15.747 -0.147 1.00 1.00 H new ATOM 0 HG22 VAL A 444 35.418 14.057 0.403 1.00 1.00 H new ATOM 0 HG23 VAL A 444 34.975 14.473 -1.270 1.00 1.00 H new ATOM 249 N LEU A 445 33.048 12.446 2.160 1.00 1.00 N ATOM 250 CA LEU A 445 33.625 11.387 2.987 1.00 1.00 C ATOM 251 C LEU A 445 33.264 10.012 2.426 1.00 1.00 C ATOM 252 O LEU A 445 34.083 9.088 2.409 1.00 1.00 O ATOM 253 CB LEU A 445 33.121 11.476 4.442 1.00 1.00 C ATOM 254 CG LEU A 445 33.954 12.478 5.270 1.00 1.00 C ATOM 255 CD1 LEU A 445 35.307 11.859 5.637 1.00 1.00 C ATOM 256 CD2 LEU A 445 34.187 13.768 4.486 1.00 1.00 C ATOM 0 H LEU A 445 32.376 13.045 2.639 1.00 1.00 H new ATOM 0 HA LEU A 445 34.707 11.520 2.975 1.00 1.00 H new ATOM 0 HB2 LEU A 445 32.074 11.780 4.447 1.00 1.00 H new ATOM 0 HB3 LEU A 445 33.169 10.491 4.906 1.00 1.00 H new ATOM 0 HG LEU A 445 33.398 12.712 6.178 1.00 1.00 H new ATOM 0 HD11 LEU A 445 35.887 12.573 6.221 1.00 1.00 H new ATOM 0 HD12 LEU A 445 35.146 10.955 6.225 1.00 1.00 H new ATOM 0 HD13 LEU A 445 35.851 11.608 4.727 1.00 1.00 H new ATOM 0 HD21 LEU A 445 34.776 14.459 5.089 1.00 1.00 H new ATOM 0 HD22 LEU A 445 34.724 13.542 3.565 1.00 1.00 H new ATOM 0 HD23 LEU A 445 33.227 14.225 4.244 1.00 1.00 H new ATOM 268 N ALA A 446 32.003 9.894 2.004 1.00 1.00 N ATOM 269 CA ALA A 446 31.490 8.637 1.486 1.00 1.00 C ATOM 270 C ALA A 446 32.201 8.214 0.205 1.00 1.00 C ATOM 271 O ALA A 446 32.453 7.031 -0.015 1.00 1.00 O ATOM 272 CB ALA A 446 29.987 8.772 1.205 1.00 1.00 C ATOM 0 H ALA A 446 31.325 10.656 2.013 1.00 1.00 H new ATOM 0 HA ALA A 446 31.671 7.872 2.241 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.603 7.829 0.816 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.465 9.023 2.129 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.824 9.560 0.470 1.00 1.00 H new ATOM 278 N LEU A 447 32.517 9.191 -0.640 1.00 1.00 N ATOM 279 CA LEU A 447 33.192 8.930 -1.912 1.00 1.00 C ATOM 280 C LEU A 447 34.586 8.353 -1.688 1.00 1.00 C ATOM 281 O LEU A 447 35.015 7.450 -2.399 1.00 1.00 O ATOM 282 CB LEU A 447 33.301 10.211 -2.739 1.00 1.00 C ATOM 283 CG LEU A 447 31.909 10.634 -3.226 1.00 1.00 C ATOM 284 CD1 LEU A 447 31.997 12.030 -3.851 1.00 1.00 C ATOM 285 CD2 LEU A 447 31.379 9.636 -4.267 1.00 1.00 C ATOM 0 H LEU A 447 32.316 10.176 -0.468 1.00 1.00 H new ATOM 0 HA LEU A 447 32.592 8.200 -2.456 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.744 11.006 -2.139 1.00 1.00 H new ATOM 0 HB3 LEU A 447 33.961 10.050 -3.591 1.00 1.00 H new ATOM 0 HG LEU A 447 31.225 10.650 -2.378 1.00 1.00 H new ATOM 0 HD11 LEU A 447 31.010 12.336 -4.199 1.00 1.00 H new ATOM 0 HD12 LEU A 447 32.355 12.740 -3.106 1.00 1.00 H new ATOM 0 HD13 LEU A 447 32.688 12.009 -4.694 1.00 1.00 H new ATOM 0 HD21 LEU A 447 30.391 9.950 -4.602 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.058 9.604 -5.119 1.00 1.00 H new ATOM 0 HD23 LEU A 447 31.312 8.645 -3.819 1.00 1.00 H new ATOM 297 N ILE A 448 35.300 8.904 -0.702 1.00 1.00 N ATOM 298 CA ILE A 448 36.669 8.464 -0.413 1.00 1.00 C ATOM 299 C ILE A 448 36.656 6.978 0.000 1.00 1.00 C ATOM 300 O ILE A 448 37.542 6.170 -0.365 1.00 1.00 O ATOM 301 CB ILE A 448 37.239 9.317 0.712 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.426 10.761 0.221 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.596 8.746 1.115 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.718 11.665 1.419 1.00 1.00 C ATOM 0 H ILE A 448 34.957 9.649 -0.095 1.00 1.00 H new ATOM 0 HA ILE A 448 37.291 8.577 -1.301 1.00 1.00 H new ATOM 0 HB ILE A 448 36.558 9.311 1.563 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.246 10.811 -0.496 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.529 11.101 -0.296 1.00 1.00 H new ATOM 0 HG21 ILE A 448 39.019 9.346 1.921 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.472 7.718 1.455 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.268 8.766 0.257 1.00 1.00 H new ATOM 0 HD11 ILE A 448 37.852 12.691 1.076 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.884 11.622 2.119 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.627 11.327 1.917 1.00 1.00 H new ATOM 316 N VAL A 449 35.646 6.624 0.787 1.00 1.00 N ATOM 317 CA VAL A 449 35.535 5.223 1.262 1.00 1.00 C ATOM 318 C VAL A 449 35.361 4.279 0.073 1.00 1.00 C ATOM 319 O VAL A 449 35.956 3.212 0.046 1.00 1.00 O ATOM 320 CB VAL A 449 34.365 5.052 2.218 1.00 1.00 C ATOM 321 CG1 VAL A 449 34.165 3.571 2.542 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.667 5.800 3.510 1.00 1.00 C ATOM 0 H VAL A 449 34.909 7.252 1.108 1.00 1.00 H new ATOM 0 HA VAL A 449 36.454 4.980 1.796 1.00 1.00 H new ATOM 0 HB VAL A 449 33.462 5.446 1.752 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.325 3.459 3.227 1.00 1.00 H new ATOM 0 HG12 VAL A 449 33.960 3.022 1.623 1.00 1.00 H new ATOM 0 HG13 VAL A 449 35.068 3.175 3.007 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.833 5.683 4.202 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.573 5.395 3.962 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.812 6.858 3.292 1.00 1.00 H new ATOM 332 N ILE A 450 34.516 4.651 -0.884 1.00 1.00 N ATOM 333 CA ILE A 450 34.273 3.787 -2.037 1.00 1.00 C ATOM 334 C ILE A 450 35.561 3.618 -2.840 1.00 1.00 C ATOM 335 O ILE A 450 35.893 2.501 -3.245 1.00 1.00 O ATOM 336 CB ILE A 450 33.176 4.410 -2.922 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.845 4.475 -2.138 1.00 1.00 C ATOM 338 CG2 ILE A 450 32.974 3.548 -4.176 1.00 1.00 C ATOM 339 CD1 ILE A 450 31.412 3.100 -1.634 1.00 1.00 C ATOM 0 H ILE A 450 33.996 5.528 -0.887 1.00 1.00 H new ATOM 0 HA ILE A 450 33.943 2.807 -1.693 1.00 1.00 H new ATOM 0 HB ILE A 450 33.482 5.416 -3.210 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.955 5.153 -1.292 1.00 1.00 H new ATOM 0 HG13 ILE A 450 31.066 4.888 -2.779 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.198 3.990 -4.800 1.00 1.00 H new ATOM 0 HG22 ILE A 450 33.907 3.498 -4.737 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.674 2.542 -3.882 1.00 1.00 H new ATOM 0 HD11 ILE A 450 30.473 3.192 -1.089 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.276 2.428 -2.481 1.00 1.00 H new ATOM 0 HD13 ILE A 450 32.178 2.697 -0.971 1.00 1.00 H new ATOM 351 N PHE A 451 36.284 4.719 -3.068 1.00 1.00 N ATOM 352 CA PHE A 451 37.521 4.609 -3.838 1.00 1.00 C ATOM 353 C PHE A 451 38.486 3.642 -3.157 1.00 1.00 C ATOM 354 O PHE A 451 39.044 2.762 -3.805 1.00 1.00 O ATOM 355 CB PHE A 451 38.188 5.979 -3.993 1.00 1.00 C ATOM 356 CG PHE A 451 37.423 6.810 -5.002 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.343 6.395 -6.341 1.00 1.00 C ATOM 358 CD2 PHE A 451 36.775 7.986 -4.598 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.622 7.156 -7.267 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.055 8.742 -5.528 1.00 1.00 C ATOM 361 CZ PHE A 451 35.978 8.326 -6.858 1.00 1.00 C ATOM 0 H PHE A 451 36.047 5.657 -2.746 1.00 1.00 H new ATOM 0 HA PHE A 451 37.270 4.227 -4.828 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.215 6.492 -3.031 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.221 5.856 -4.318 1.00 1.00 H new ATOM 0 HD1 PHE A 451 37.838 5.488 -6.656 1.00 1.00 H new ATOM 0 HD2 PHE A 451 36.832 8.308 -3.569 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.563 6.839 -8.298 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.558 9.649 -5.217 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.419 8.911 -7.573 1.00 1.00 H new ATOM 371 N LEU A 452 38.672 3.795 -1.848 1.00 1.00 N ATOM 372 CA LEU A 452 39.557 2.918 -1.079 1.00 1.00 C ATOM 373 C LEU A 452 39.023 1.483 -1.065 1.00 1.00 C ATOM 374 O LEU A 452 39.784 0.521 -1.154 1.00 1.00 O ATOM 375 CB LEU A 452 39.698 3.436 0.353 1.00 1.00 C ATOM 376 CG LEU A 452 40.470 4.759 0.348 1.00 1.00 C ATOM 377 CD1 LEU A 452 40.408 5.397 1.737 1.00 1.00 C ATOM 378 CD2 LEU A 452 41.936 4.522 -0.031 1.00 1.00 C ATOM 0 H LEU A 452 38.220 4.522 -1.293 1.00 1.00 H new ATOM 0 HA LEU A 452 40.537 2.917 -1.557 1.00 1.00 H new ATOM 0 HB2 LEU A 452 38.713 3.580 0.797 1.00 1.00 H new ATOM 0 HB3 LEU A 452 40.220 2.701 0.966 1.00 1.00 H new ATOM 0 HG LEU A 452 40.015 5.424 -0.386 1.00 1.00 H new ATOM 0 HD11 LEU A 452 40.958 6.338 1.730 1.00 1.00 H new ATOM 0 HD12 LEU A 452 39.368 5.586 2.004 1.00 1.00 H new ATOM 0 HD13 LEU A 452 40.853 4.722 2.468 1.00 1.00 H new ATOM 0 HD21 LEU A 452 42.470 5.472 -0.030 1.00 1.00 H new ATOM 0 HD22 LEU A 452 42.394 3.847 0.692 1.00 1.00 H new ATOM 0 HD23 LEU A 452 41.988 4.078 -1.025 1.00 1.00 H new ATOM 390 N THR A 453 37.710 1.354 -0.929 1.00 1.00 N ATOM 391 CA THR A 453 37.084 0.031 -0.890 1.00 1.00 C ATOM 392 C THR A 453 37.326 -0.726 -2.190 1.00 1.00 C ATOM 393 O THR A 453 37.655 -1.914 -2.176 1.00 1.00 O ATOM 394 CB THR A 453 35.580 0.185 -0.661 1.00 1.00 C ATOM 395 OG1 THR A 453 35.360 0.808 0.593 1.00 1.00 O ATOM 396 CG2 THR A 453 34.923 -1.194 -0.662 1.00 1.00 C ATOM 0 H THR A 453 37.061 2.136 -0.844 1.00 1.00 H new ATOM 0 HA THR A 453 37.529 -0.537 -0.073 1.00 1.00 H new ATOM 0 HB THR A 453 35.149 0.795 -1.455 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.590 1.759 0.531 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.851 -1.086 -0.499 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.097 -1.679 -1.622 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.352 -1.802 0.135 1.00 1.00 H new ATOM 404 N ILE A 454 37.149 -0.031 -3.313 1.00 1.00 N ATOM 405 CA ILE A 454 37.341 -0.635 -4.631 1.00 1.00 C ATOM 406 C ILE A 454 38.815 -0.998 -4.857 1.00 1.00 C ATOM 407 O ILE A 454 39.156 -2.083 -5.321 1.00 1.00 O ATOM 408 CB ILE A 454 36.870 0.345 -5.730 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.345 0.521 -5.632 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.220 -0.224 -7.109 1.00 1.00 C ATOM 411 CD1 ILE A 454 34.901 1.689 -6.521 1.00 1.00 C ATOM 0 H ILE A 454 36.873 0.951 -3.337 1.00 1.00 H new ATOM 0 HA ILE A 454 36.749 -1.549 -4.680 1.00 1.00 H new ATOM 0 HB ILE A 454 37.365 1.307 -5.595 1.00 1.00 H new ATOM 0 HG12 ILE A 454 34.843 -0.396 -5.942 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.057 0.709 -4.598 1.00 1.00 H new ATOM 0 HG21 ILE A 454 36.887 0.468 -7.883 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.299 -0.360 -7.183 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.723 -1.185 -7.243 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.820 1.811 -6.449 1.00 1.00 H new ATOM 0 HD12 ILE A 454 35.392 2.605 -6.191 1.00 1.00 H new ATOM 0 HD13 ILE A 454 35.175 1.483 -7.556 1.00 1.00 H new ATOM 423 N ALA A 455 39.681 -0.057 -4.494 1.00 1.00 N ATOM 424 CA ALA A 455 41.128 -0.261 -4.665 1.00 1.00 C ATOM 425 C ALA A 455 41.619 -1.492 -3.902 1.00 1.00 C ATOM 426 O ALA A 455 42.416 -2.276 -4.425 1.00 1.00 O ATOM 427 CB ALA A 455 41.896 0.969 -4.169 1.00 1.00 C ATOM 0 H ALA A 455 39.420 0.841 -4.086 1.00 1.00 H new ATOM 0 HA ALA A 455 41.311 -0.415 -5.728 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.966 0.807 -4.300 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.589 1.845 -4.741 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.680 1.131 -3.113 1.00 1.00 H new ATOM 433 N VAL A 456 41.162 -1.647 -2.664 1.00 1.00 N ATOM 434 CA VAL A 456 41.578 -2.779 -1.839 1.00 1.00 C ATOM 435 C VAL A 456 41.097 -4.108 -2.413 1.00 1.00 C ATOM 436 O VAL A 456 41.869 -5.065 -2.475 1.00 1.00 O ATOM 437 CB VAL A 456 41.034 -2.613 -0.418 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.300 -3.883 0.393 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.731 -1.425 0.254 1.00 1.00 C ATOM 0 H VAL A 456 40.508 -1.009 -2.211 1.00 1.00 H new ATOM 0 HA VAL A 456 42.668 -2.793 -1.825 1.00 1.00 H new ATOM 0 HB VAL A 456 39.960 -2.435 -0.462 1.00 1.00 H new ATOM 0 HG11 VAL A 456 40.910 -3.758 1.403 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.806 -4.730 -0.084 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.373 -4.068 0.438 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.347 -1.303 1.267 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.805 -1.608 0.293 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.538 -0.518 -0.319 1.00 1.00 H new ATOM 449 N LEU A 457 39.834 -4.174 -2.826 1.00 1.00 N ATOM 450 CA LEU A 457 39.302 -5.413 -3.378 1.00 1.00 C ATOM 451 C LEU A 457 40.029 -5.795 -4.664 1.00 1.00 C ATOM 452 O LEU A 457 40.381 -6.958 -4.872 1.00 1.00 O ATOM 453 CB LEU A 457 37.808 -5.253 -3.665 1.00 1.00 C ATOM 454 CG LEU A 457 37.037 -5.146 -2.345 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.583 -4.774 -2.633 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.079 -6.483 -1.592 1.00 1.00 C ATOM 0 H LEU A 457 39.172 -3.399 -2.790 1.00 1.00 H new ATOM 0 HA LEU A 457 39.454 -6.205 -2.645 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.637 -4.363 -4.270 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.445 -6.104 -4.241 1.00 1.00 H new ATOM 0 HG LEU A 457 37.501 -4.377 -1.728 1.00 1.00 H new ATOM 0 HD11 LEU A 457 35.034 -4.698 -1.694 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.548 -3.816 -3.152 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.128 -5.542 -3.258 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.527 -6.391 -0.657 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.625 -7.261 -2.206 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.114 -6.748 -1.378 1.00 1.00 H new ATOM 468 N LEU A 458 40.254 -4.800 -5.518 1.00 1.00 N ATOM 469 CA LEU A 458 40.945 -5.021 -6.785 1.00 1.00 C ATOM 470 C LEU A 458 42.388 -5.460 -6.563 1.00 1.00 C ATOM 471 O LEU A 458 42.897 -6.331 -7.268 1.00 1.00 O ATOM 472 CB LEU A 458 40.930 -3.740 -7.626 1.00 1.00 C ATOM 473 CG LEU A 458 39.504 -3.458 -8.116 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.454 -2.072 -8.764 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.073 -4.514 -9.148 1.00 1.00 C ATOM 0 H LEU A 458 39.968 -3.834 -5.356 1.00 1.00 H new ATOM 0 HA LEU A 458 40.418 -5.816 -7.313 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.294 -2.901 -7.033 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.603 -3.845 -8.477 1.00 1.00 H new ATOM 0 HG LEU A 458 38.826 -3.497 -7.264 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.441 -1.870 -9.113 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.743 -1.318 -8.032 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.142 -2.040 -9.609 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.059 -4.300 -9.486 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.752 -4.489 -10.000 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.102 -5.503 -8.690 1.00 1.00 H new ATOM 487 N ALA A 459 43.053 -4.829 -5.601 1.00 1.00 N ATOM 488 CA ALA A 459 44.447 -5.137 -5.320 1.00 1.00 C ATOM 489 C ALA A 459 44.632 -6.590 -4.903 1.00 1.00 C ATOM 490 O ALA A 459 45.561 -7.265 -5.345 1.00 1.00 O ATOM 491 CB ALA A 459 44.964 -4.216 -4.213 1.00 1.00 C ATOM 0 H ALA A 459 42.650 -4.105 -5.006 1.00 1.00 H new ATOM 0 HA ALA A 459 45.015 -4.977 -6.236 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.008 -4.449 -4.004 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.881 -3.178 -4.535 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.372 -4.364 -3.310 1.00 1.00 H new ATOM 497 N LEU A 460 43.756 -7.052 -4.016 1.00 1.00 N ATOM 498 CA LEU A 460 43.859 -8.415 -3.510 1.00 1.00 C ATOM 499 C LEU A 460 43.710 -9.433 -4.634 1.00 1.00 C ATOM 500 O LEU A 460 44.472 -10.395 -4.701 1.00 1.00 O ATOM 501 CB LEU A 460 42.779 -8.659 -2.452 1.00 1.00 C ATOM 502 CG LEU A 460 43.091 -7.838 -1.194 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.905 -7.910 -0.231 1.00 1.00 C ATOM 504 CD2 LEU A 460 44.345 -8.386 -0.497 1.00 1.00 C ATOM 0 H LEU A 460 42.978 -6.511 -3.638 1.00 1.00 H new ATOM 0 HA LEU A 460 44.846 -8.537 -3.065 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.801 -8.381 -2.846 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.733 -9.719 -2.204 1.00 1.00 H new ATOM 0 HG LEU A 460 43.270 -6.803 -1.485 1.00 1.00 H new ATOM 0 HD11 LEU A 460 42.126 -7.327 0.663 1.00 1.00 H new ATOM 0 HD12 LEU A 460 41.017 -7.506 -0.717 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.726 -8.948 0.048 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.554 -7.794 0.394 1.00 1.00 H new ATOM 0 HD22 LEU A 460 44.178 -9.425 -0.211 1.00 1.00 H new ATOM 0 HD23 LEU A 460 45.194 -8.329 -1.178 1.00 1.00 H new ATOM 516 N ARG A 461 42.751 -9.222 -5.528 1.00 1.00 N ATOM 517 CA ARG A 461 42.566 -10.148 -6.640 1.00 1.00 C ATOM 518 C ARG A 461 43.784 -10.101 -7.556 1.00 1.00 C ATOM 519 O ARG A 461 44.296 -11.136 -7.991 1.00 1.00 O ATOM 520 CB ARG A 461 41.287 -9.776 -7.410 1.00 1.00 C ATOM 521 CG ARG A 461 41.006 -10.787 -8.534 1.00 1.00 C ATOM 522 CD ARG A 461 41.571 -10.287 -9.872 1.00 1.00 C ATOM 523 NE ARG A 461 40.942 -9.025 -10.243 1.00 1.00 N ATOM 524 CZ ARG A 461 39.760 -8.996 -10.849 1.00 1.00 C ATOM 525 NH1 ARG A 461 39.137 -10.111 -11.119 1.00 1.00 N ATOM 526 NH2 ARG A 461 39.220 -7.852 -11.174 1.00 1.00 N ATOM 0 H ARG A 461 42.102 -8.436 -5.508 1.00 1.00 H new ATOM 0 HA ARG A 461 42.460 -11.164 -6.260 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.441 -9.746 -6.723 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.390 -8.777 -7.833 1.00 1.00 H new ATOM 0 HG2 ARG A 461 41.452 -11.750 -8.283 1.00 1.00 H new ATOM 0 HG3 ARG A 461 39.932 -10.947 -8.625 1.00 1.00 H new ATOM 0 HD2 ARG A 461 42.650 -10.155 -9.793 1.00 1.00 H new ATOM 0 HD3 ARG A 461 41.397 -11.031 -10.649 1.00 1.00 H new ATOM 0 HE ARG A 461 41.418 -8.148 -10.033 1.00 1.00 H new ATOM 0 HH11 ARG A 461 39.558 -11.005 -10.865 1.00 1.00 H new ATOM 0 HH12 ARG A 461 38.230 -10.088 -11.584 1.00 1.00 H new ATOM 0 HH21 ARG A 461 39.706 -6.980 -10.963 1.00 1.00 H new ATOM 0 HH22 ARG A 461 38.313 -7.830 -11.639 1.00 1.00 H new ATOM 540 N PHE A 462 44.245 -8.884 -7.831 1.00 1.00 N ATOM 541 CA PHE A 462 45.407 -8.659 -8.682 1.00 1.00 C ATOM 542 C PHE A 462 46.645 -9.296 -8.076 1.00 1.00 C ATOM 543 O PHE A 462 47.399 -9.976 -8.766 1.00 1.00 O ATOM 544 CB PHE A 462 45.631 -7.153 -8.854 1.00 1.00 C ATOM 545 CG PHE A 462 46.827 -6.913 -9.744 1.00 1.00 C ATOM 546 CD1 PHE A 462 46.728 -7.129 -11.123 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.033 -6.470 -9.189 1.00 1.00 C ATOM 548 CE1 PHE A 462 47.836 -6.901 -11.949 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.142 -6.243 -10.015 1.00 1.00 C ATOM 550 CZ PHE A 462 49.042 -6.458 -11.394 1.00 1.00 C ATOM 0 H PHE A 462 43.824 -8.028 -7.470 1.00 1.00 H new ATOM 0 HA PHE A 462 45.223 -9.116 -9.654 1.00 1.00 H new ATOM 0 HB2 PHE A 462 44.744 -6.691 -9.288 1.00 1.00 H new ATOM 0 HB3 PHE A 462 45.790 -6.686 -7.882 1.00 1.00 H new ATOM 0 HD1 PHE A 462 45.797 -7.472 -11.550 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.109 -6.303 -8.125 1.00 1.00 H new ATOM 0 HE1 PHE A 462 47.760 -7.067 -13.013 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.073 -5.902 -9.587 1.00 1.00 H new ATOM 0 HZ PHE A 462 49.896 -6.282 -12.031 1.00 1.00 H new ATOM 560 N CYS A 463 46.836 -9.094 -6.779 1.00 1.00 N ATOM 561 CA CYS A 463 47.968 -9.661 -6.067 1.00 1.00 C ATOM 562 C CYS A 463 47.711 -11.130 -5.782 1.00 1.00 C ATOM 563 O CYS A 463 48.640 -11.896 -5.529 1.00 1.00 O ATOM 564 CB CYS A 463 48.192 -8.912 -4.752 1.00 1.00 C ATOM 565 SG CYS A 463 48.499 -7.161 -5.100 1.00 1.00 S ATOM 0 H CYS A 463 46.213 -8.535 -6.196 1.00 1.00 H new ATOM 0 HA CYS A 463 48.860 -9.564 -6.686 1.00 1.00 H new ATOM 0 HB2 CYS A 463 47.320 -9.018 -4.107 1.00 1.00 H new ATOM 0 HB3 CYS A 463 49.039 -9.341 -4.216 1.00 1.00 H new ATOM 0 HG CYS A 463 47.365 -6.543 -5.250 1.00 1.00 H new ATOM 571 N GLY A 464 46.441 -11.519 -5.827 1.00 1.00 N ATOM 572 CA GLY A 464 46.091 -12.907 -5.569 1.00 1.00 C ATOM 573 C GLY A 464 46.739 -13.816 -6.601 1.00 1.00 C ATOM 574 O GLY A 464 47.295 -14.861 -6.259 1.00 1.00 O ATOM 0 H GLY A 464 45.653 -10.906 -6.035 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.417 -13.191 -4.568 1.00 1.00 H new ATOM 0 HA3 GLY A 464 45.008 -13.027 -5.598 1.00 1.00 H new ATOM 578 N ILE A 465 46.680 -13.409 -7.864 1.00 1.00 N ATOM 579 CA ILE A 465 47.283 -14.195 -8.935 1.00 1.00 C ATOM 580 C ILE A 465 48.798 -14.276 -8.748 1.00 1.00 C ATOM 581 O ILE A 465 49.393 -15.343 -8.908 1.00 1.00 O ATOM 582 CB ILE A 465 46.967 -13.562 -10.291 1.00 1.00 C ATOM 583 CG1 ILE A 465 45.469 -13.695 -10.577 1.00 1.00 C ATOM 584 CG2 ILE A 465 47.760 -14.277 -11.387 1.00 1.00 C ATOM 585 CD1 ILE A 465 45.098 -12.831 -11.784 1.00 1.00 C ATOM 0 H ILE A 465 46.226 -12.548 -8.170 1.00 1.00 H new ATOM 0 HA ILE A 465 46.868 -15.202 -8.901 1.00 1.00 H new ATOM 0 HB ILE A 465 47.243 -12.508 -10.273 1.00 1.00 H new ATOM 0 HG12 ILE A 465 45.217 -14.737 -10.772 1.00 1.00 H new ATOM 0 HG13 ILE A 465 44.893 -13.386 -9.705 1.00 1.00 H new ATOM 0 HG21 ILE A 465 47.534 -13.825 -12.353 1.00 1.00 H new ATOM 0 HG22 ILE A 465 48.827 -14.184 -11.184 1.00 1.00 H new ATOM 0 HG23 ILE A 465 47.485 -15.331 -11.406 1.00 1.00 H new ATOM 0 HD11 ILE A 465 44.031 -12.927 -11.986 1.00 1.00 H new ATOM 0 HD12 ILE A 465 45.335 -11.788 -11.572 1.00 1.00 H new ATOM 0 HD13 ILE A 465 45.663 -13.161 -12.655 1.00 1.00 H new