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 57:sc= 1.24 USER MOD Single : A 463 CYS SG : rot -38:sc= -0.109 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.955 13.665 2.067 1.00 1.00 N ATOM 210 CA TRP A 443 29.043 13.020 0.760 1.00 1.00 C ATOM 211 C TRP A 443 30.500 12.908 0.317 1.00 1.00 C ATOM 212 O TRP A 443 30.885 11.935 -0.331 1.00 1.00 O ATOM 213 CB TRP A 443 28.216 13.779 -0.286 1.00 1.00 C ATOM 214 CG TRP A 443 28.662 15.202 -0.382 1.00 1.00 C ATOM 215 CD1 TRP A 443 28.181 16.216 0.368 1.00 1.00 C ATOM 216 CD2 TRP A 443 29.632 15.791 -1.296 1.00 1.00 C ATOM 217 NE1 TRP A 443 28.813 17.388 -0.006 1.00 1.00 N ATOM 218 CE2 TRP A 443 29.712 17.179 -1.032 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.447 15.260 -2.311 1.00 1.00 C ATOM 220 CZ2 TRP A 443 30.571 18.012 -1.750 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.311 16.096 -3.038 1.00 1.00 C ATOM 222 CH2 TRP A 443 31.372 17.468 -2.758 1.00 1.00 C ATOM 0 HA TRP A 443 28.630 12.015 0.849 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.317 13.295 -1.257 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.160 13.741 -0.019 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.426 16.127 1.135 1.00 1.00 H new ATOM 0 HE1 TRP A 443 28.636 18.296 0.424 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.409 14.204 -2.533 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 30.617 19.068 -1.529 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 31.932 15.679 -3.817 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.038 18.105 -3.321 1.00 1.00 H new ATOM 233 N VAL A 444 31.310 13.895 0.686 1.00 1.00 N ATOM 234 CA VAL A 444 32.728 13.883 0.332 1.00 1.00 C ATOM 235 C VAL A 444 33.415 12.689 0.982 1.00 1.00 C ATOM 236 O VAL A 444 34.215 11.992 0.352 1.00 1.00 O ATOM 237 CB VAL A 444 33.415 15.167 0.808 1.00 1.00 C ATOM 238 CG1 VAL A 444 34.926 15.038 0.612 1.00 1.00 C ATOM 239 CG2 VAL A 444 32.904 16.360 -0.001 1.00 1.00 C ATOM 0 H VAL A 444 31.014 14.708 1.226 1.00 1.00 H new ATOM 0 HA VAL A 444 32.806 13.814 -0.753 1.00 1.00 H new ATOM 0 HB VAL A 444 33.191 15.322 1.863 1.00 1.00 H new ATOM 0 HG11 VAL A 444 35.416 15.951 0.950 1.00 1.00 H new ATOM 0 HG12 VAL A 444 35.297 14.192 1.190 1.00 1.00 H new ATOM 0 HG13 VAL A 444 35.144 14.879 -0.444 1.00 1.00 H new ATOM 0 HG21 VAL A 444 33.396 17.270 0.342 1.00 1.00 H new ATOM 0 HG22 VAL A 444 33.124 16.205 -1.057 1.00 1.00 H new ATOM 0 HG23 VAL A 444 31.827 16.457 0.135 1.00 1.00 H new ATOM 249 N LEU A 445 33.099 12.475 2.250 1.00 1.00 N ATOM 250 CA LEU A 445 33.687 11.379 3.007 1.00 1.00 C ATOM 251 C LEU A 445 33.307 10.037 2.391 1.00 1.00 C ATOM 252 O LEU A 445 34.110 9.106 2.333 1.00 1.00 O ATOM 253 CB LEU A 445 33.208 11.432 4.463 1.00 1.00 C ATOM 254 CG LEU A 445 33.814 12.655 5.168 1.00 1.00 C ATOM 255 CD1 LEU A 445 33.174 12.824 6.549 1.00 1.00 C ATOM 256 CD2 LEU A 445 35.330 12.484 5.333 1.00 1.00 C ATOM 0 H LEU A 445 32.438 13.046 2.777 1.00 1.00 H new ATOM 0 HA LEU A 445 34.772 11.483 2.978 1.00 1.00 H new ATOM 0 HB2 LEU A 445 32.120 11.485 4.495 1.00 1.00 H new ATOM 0 HB3 LEU A 445 33.499 10.520 4.984 1.00 1.00 H new ATOM 0 HG LEU A 445 33.620 13.538 4.559 1.00 1.00 H new ATOM 0 HD11 LEU A 445 33.606 13.692 7.046 1.00 1.00 H new ATOM 0 HD12 LEU A 445 32.099 12.967 6.437 1.00 1.00 H new ATOM 0 HD13 LEU A 445 33.361 11.933 7.148 1.00 1.00 H new ATOM 0 HD21 LEU A 445 35.743 13.360 5.834 1.00 1.00 H new ATOM 0 HD22 LEU A 445 35.533 11.595 5.930 1.00 1.00 H new ATOM 0 HD23 LEU A 445 35.793 12.376 4.352 1.00 1.00 H new ATOM 268 N ALA A 446 32.049 9.950 1.973 1.00 1.00 N ATOM 269 CA ALA A 446 31.510 8.721 1.397 1.00 1.00 C ATOM 270 C ALA A 446 32.220 8.311 0.105 1.00 1.00 C ATOM 271 O ALA A 446 32.497 7.132 -0.110 1.00 1.00 O ATOM 272 CB ALA A 446 30.029 8.912 1.112 1.00 1.00 C ATOM 0 H ALA A 446 31.380 10.719 2.022 1.00 1.00 H new ATOM 0 HA ALA A 446 31.671 7.924 2.123 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.620 7.998 0.682 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.506 9.141 2.041 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.897 9.734 0.409 1.00 1.00 H new ATOM 278 N LEU A 447 32.519 9.292 -0.746 1.00 1.00 N ATOM 279 CA LEU A 447 33.208 9.021 -2.006 1.00 1.00 C ATOM 280 C LEU A 447 34.598 8.439 -1.741 1.00 1.00 C ATOM 281 O LEU A 447 35.040 7.522 -2.431 1.00 1.00 O ATOM 282 CB LEU A 447 33.334 10.303 -2.847 1.00 1.00 C ATOM 283 CG LEU A 447 32.100 10.514 -3.745 1.00 1.00 C ATOM 284 CD1 LEU A 447 30.864 10.879 -2.922 1.00 1.00 C ATOM 285 CD2 LEU A 447 32.393 11.649 -4.726 1.00 1.00 C ATOM 0 H LEU A 447 32.297 10.275 -0.587 1.00 1.00 H new ATOM 0 HA LEU A 447 32.617 8.294 -2.563 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.456 11.162 -2.187 1.00 1.00 H new ATOM 0 HB3 LEU A 447 34.230 10.247 -3.465 1.00 1.00 H new ATOM 0 HG LEU A 447 31.897 9.583 -4.274 1.00 1.00 H new ATOM 0 HD11 LEU A 447 30.012 11.021 -3.588 1.00 1.00 H new ATOM 0 HD12 LEU A 447 30.645 10.076 -2.218 1.00 1.00 H new ATOM 0 HD13 LEU A 447 31.052 11.801 -2.372 1.00 1.00 H new ATOM 0 HD21 LEU A 447 31.526 11.808 -5.368 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.607 12.563 -4.172 1.00 1.00 H new ATOM 0 HD23 LEU A 447 33.255 11.386 -5.339 1.00 1.00 H new ATOM 297 N ILE A 448 35.288 8.986 -0.739 1.00 1.00 N ATOM 298 CA ILE A 448 36.643 8.533 -0.405 1.00 1.00 C ATOM 299 C ILE A 448 36.619 7.051 -0.005 1.00 1.00 C ATOM 300 O ILE A 448 37.465 6.268 -0.433 1.00 1.00 O ATOM 301 CB ILE A 448 37.230 9.353 0.746 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.439 10.795 0.273 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.585 8.743 1.135 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.804 11.695 1.455 1.00 1.00 C ATOM 0 H ILE A 448 34.936 9.738 -0.147 1.00 1.00 H new ATOM 0 HA ILE A 448 37.268 8.669 -1.288 1.00 1.00 H new ATOM 0 HB ILE A 448 36.556 9.344 1.603 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.230 10.828 -0.476 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.532 11.163 -0.206 1.00 1.00 H new ATOM 0 HG21 ILE A 448 39.019 9.315 1.955 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.442 7.709 1.449 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.257 8.772 0.277 1.00 1.00 H new ATOM 0 HD11 ILE A 448 37.949 12.716 1.103 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.999 11.675 2.190 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.724 11.335 1.916 1.00 1.00 H new ATOM 316 N VAL A 449 35.626 6.673 0.798 1.00 1.00 N ATOM 317 CA VAL A 449 35.487 5.286 1.229 1.00 1.00 C ATOM 318 C VAL A 449 35.310 4.370 0.019 1.00 1.00 C ATOM 319 O VAL A 449 35.902 3.292 -0.044 1.00 1.00 O ATOM 320 CB VAL A 449 34.285 5.150 2.161 1.00 1.00 C ATOM 321 CG1 VAL A 449 34.060 3.671 2.473 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.574 5.919 3.453 1.00 1.00 C ATOM 0 H VAL A 449 34.911 7.304 1.160 1.00 1.00 H new ATOM 0 HA VAL A 449 36.391 4.993 1.763 1.00 1.00 H new ATOM 0 HB VAL A 449 33.391 5.556 1.689 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.203 3.566 3.138 1.00 1.00 H new ATOM 0 HG12 VAL A 449 33.869 3.129 1.547 1.00 1.00 H new ATOM 0 HG13 VAL A 449 34.947 3.262 2.957 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.723 5.830 4.128 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.461 5.505 3.932 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.744 6.970 3.220 1.00 1.00 H new ATOM 332 N ILE A 450 34.489 4.776 -0.940 1.00 1.00 N ATOM 333 CA ILE A 450 34.266 3.949 -2.123 1.00 1.00 C ATOM 334 C ILE A 450 35.557 3.775 -2.929 1.00 1.00 C ATOM 335 O ILE A 450 35.857 2.673 -3.378 1.00 1.00 O ATOM 336 CB ILE A 450 33.208 4.577 -3.021 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.844 4.554 -2.313 1.00 1.00 C ATOM 338 CG2 ILE A 450 33.140 3.798 -4.337 1.00 1.00 C ATOM 339 CD1 ILE A 450 31.381 3.114 -2.013 1.00 1.00 C ATOM 0 H ILE A 450 33.974 5.656 -0.926 1.00 1.00 H new ATOM 0 HA ILE A 450 33.926 2.972 -1.778 1.00 1.00 H new ATOM 0 HB ILE A 450 33.471 5.614 -3.232 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.908 5.117 -1.382 1.00 1.00 H new ATOM 0 HG13 ILE A 450 31.102 5.052 -2.937 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.384 4.243 -4.984 1.00 1.00 H new ATOM 0 HG22 ILE A 450 34.110 3.836 -4.833 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.877 2.760 -4.132 1.00 1.00 H new ATOM 0 HD11 ILE A 450 30.413 3.140 -1.512 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.292 2.559 -2.947 1.00 1.00 H new ATOM 0 HD13 ILE A 450 32.110 2.624 -1.368 1.00 1.00 H new ATOM 351 N PHE A 451 36.316 4.854 -3.111 1.00 1.00 N ATOM 352 CA PHE A 451 37.559 4.727 -3.879 1.00 1.00 C ATOM 353 C PHE A 451 38.509 3.734 -3.204 1.00 1.00 C ATOM 354 O PHE A 451 39.088 2.863 -3.860 1.00 1.00 O ATOM 355 CB PHE A 451 38.257 6.088 -4.035 1.00 1.00 C ATOM 356 CG PHE A 451 37.507 6.945 -5.039 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.421 6.541 -6.381 1.00 1.00 C ATOM 358 CD2 PHE A 451 36.889 8.138 -4.631 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.724 7.325 -7.308 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.190 8.920 -5.563 1.00 1.00 C ATOM 361 CZ PHE A 451 36.107 8.513 -6.899 1.00 1.00 C ATOM 0 H PHE A 451 36.109 5.788 -2.757 1.00 1.00 H new ATOM 0 HA PHE A 451 37.298 4.356 -4.870 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.300 6.596 -3.072 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.286 5.943 -4.365 1.00 1.00 H new ATOM 0 HD1 PHE A 451 37.894 5.623 -6.699 1.00 1.00 H new ATOM 0 HD2 PHE A 451 36.952 8.454 -3.600 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.662 7.013 -8.340 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.715 9.838 -5.249 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.567 9.115 -7.615 1.00 1.00 H new ATOM 371 N LEU A 452 38.658 3.862 -1.893 1.00 1.00 N ATOM 372 CA LEU A 452 39.518 2.974 -1.116 1.00 1.00 C ATOM 373 C LEU A 452 38.973 1.548 -1.121 1.00 1.00 C ATOM 374 O LEU A 452 39.732 0.583 -1.198 1.00 1.00 O ATOM 375 CB LEU A 452 39.614 3.478 0.324 1.00 1.00 C ATOM 376 CG LEU A 452 40.405 4.792 0.361 1.00 1.00 C ATOM 377 CD1 LEU A 452 40.336 5.396 1.764 1.00 1.00 C ATOM 378 CD2 LEU A 452 41.871 4.541 -0.014 1.00 1.00 C ATOM 0 H LEU A 452 38.190 4.579 -1.339 1.00 1.00 H new ATOM 0 HA LEU A 452 40.508 2.970 -1.572 1.00 1.00 H new ATOM 0 HB2 LEU A 452 38.615 3.632 0.733 1.00 1.00 H new ATOM 0 HB3 LEU A 452 40.103 2.731 0.949 1.00 1.00 H new ATOM 0 HG LEU A 452 39.967 5.485 -0.358 1.00 1.00 H new ATOM 0 HD11 LEU A 452 40.899 6.329 1.787 1.00 1.00 H new ATOM 0 HD12 LEU A 452 39.296 5.593 2.025 1.00 1.00 H new ATOM 0 HD13 LEU A 452 40.764 4.697 2.483 1.00 1.00 H new ATOM 0 HD21 LEU A 452 42.421 5.482 0.016 1.00 1.00 H new ATOM 0 HD22 LEU A 452 42.313 3.840 0.694 1.00 1.00 H new ATOM 0 HD23 LEU A 452 41.923 4.123 -1.019 1.00 1.00 H new ATOM 390 N THR A 453 37.651 1.433 -1.023 1.00 1.00 N ATOM 391 CA THR A 453 37.012 0.119 -0.999 1.00 1.00 C ATOM 392 C THR A 453 37.286 -0.635 -2.298 1.00 1.00 C ATOM 393 O THR A 453 37.627 -1.818 -2.278 1.00 1.00 O ATOM 394 CB THR A 453 35.494 0.270 -0.806 1.00 1.00 C ATOM 395 OG1 THR A 453 35.225 0.890 0.447 1.00 1.00 O ATOM 396 CG2 THR A 453 34.831 -1.110 -0.838 1.00 1.00 C ATOM 0 H THR A 453 37.008 2.222 -0.960 1.00 1.00 H new ATOM 0 HA THR A 453 37.428 -0.447 -0.166 1.00 1.00 H new ATOM 0 HB THR A 453 35.094 0.888 -1.610 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.688 1.752 0.491 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.755 -1.000 -0.701 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.028 -1.586 -1.799 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.238 -1.728 -0.037 1.00 1.00 H new ATOM 404 N ILE A 454 37.134 0.060 -3.422 1.00 1.00 N ATOM 405 CA ILE A 454 37.365 -0.537 -4.733 1.00 1.00 C ATOM 406 C ILE A 454 38.826 -0.936 -4.907 1.00 1.00 C ATOM 407 O ILE A 454 39.140 -2.004 -5.431 1.00 1.00 O ATOM 408 CB ILE A 454 36.975 0.454 -5.832 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.458 0.658 -5.812 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.399 -0.103 -7.193 1.00 1.00 C ATOM 411 CD1 ILE A 454 35.080 1.844 -6.704 1.00 1.00 C ATOM 0 H ILE A 454 36.851 1.040 -3.450 1.00 1.00 H new ATOM 0 HA ILE A 454 36.750 -1.434 -4.808 1.00 1.00 H new ATOM 0 HB ILE A 454 37.474 1.408 -5.660 1.00 1.00 H new ATOM 0 HG12 ILE A 454 34.956 -0.245 -6.160 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.120 0.837 -4.791 1.00 1.00 H new ATOM 0 HG21 ILE A 454 37.122 0.602 -7.977 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.479 -0.253 -7.205 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.899 -1.056 -7.368 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.999 1.983 -6.685 1.00 1.00 H new ATOM 0 HD12 ILE A 454 35.569 2.746 -6.336 1.00 1.00 H new ATOM 0 HD13 ILE A 454 35.403 1.648 -7.726 1.00 1.00 H new ATOM 423 N ALA A 455 39.709 -0.040 -4.478 1.00 1.00 N ATOM 424 CA ALA A 455 41.143 -0.276 -4.610 1.00 1.00 C ATOM 425 C ALA A 455 41.589 -1.503 -3.820 1.00 1.00 C ATOM 426 O ALA A 455 42.392 -2.300 -4.303 1.00 1.00 O ATOM 427 CB ALA A 455 41.918 0.951 -4.122 1.00 1.00 C ATOM 0 H ALA A 455 39.461 0.847 -4.040 1.00 1.00 H new ATOM 0 HA ALA A 455 41.353 -0.457 -5.664 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.988 0.769 -4.223 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.639 1.819 -4.720 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.679 1.140 -3.075 1.00 1.00 H new ATOM 433 N VAL A 456 41.068 -1.650 -2.606 1.00 1.00 N ATOM 434 CA VAL A 456 41.428 -2.782 -1.761 1.00 1.00 C ATOM 435 C VAL A 456 40.958 -4.104 -2.364 1.00 1.00 C ATOM 436 O VAL A 456 41.712 -5.072 -2.390 1.00 1.00 O ATOM 437 CB VAL A 456 40.813 -2.611 -0.373 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.028 -3.889 0.439 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.489 -1.436 0.338 1.00 1.00 C ATOM 0 H VAL A 456 40.399 -1.003 -2.188 1.00 1.00 H new ATOM 0 HA VAL A 456 42.515 -2.808 -1.686 1.00 1.00 H new ATOM 0 HB VAL A 456 39.745 -2.416 -0.467 1.00 1.00 H new ATOM 0 HG11 VAL A 456 40.590 -3.769 1.430 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.552 -4.727 -0.069 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.096 -4.083 0.536 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.053 -1.311 1.329 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.557 -1.634 0.434 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.340 -0.525 -0.242 1.00 1.00 H new ATOM 449 N LEU A 457 39.723 -4.154 -2.845 1.00 1.00 N ATOM 450 CA LEU A 457 39.214 -5.392 -3.429 1.00 1.00 C ATOM 451 C LEU A 457 40.021 -5.779 -4.666 1.00 1.00 C ATOM 452 O LEU A 457 40.364 -6.949 -4.865 1.00 1.00 O ATOM 453 CB LEU A 457 37.744 -5.218 -3.815 1.00 1.00 C ATOM 454 CG LEU A 457 36.885 -5.099 -2.549 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.458 -4.710 -2.936 1.00 1.00 C ATOM 456 CD2 LEU A 457 36.859 -6.436 -1.794 1.00 1.00 C ATOM 0 H LEU A 457 39.067 -3.373 -2.845 1.00 1.00 H new ATOM 0 HA LEU A 457 39.308 -6.185 -2.687 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.623 -4.328 -4.432 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.412 -6.067 -4.412 1.00 1.00 H new ATOM 0 HG LEU A 457 37.315 -4.334 -1.902 1.00 1.00 H new ATOM 0 HD11 LEU A 457 34.847 -4.625 -2.037 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.471 -3.753 -3.458 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.037 -5.474 -3.590 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.246 -6.336 -0.898 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.439 -7.209 -2.437 1.00 1.00 H new ATOM 0 HD23 LEU A 457 37.874 -6.713 -1.510 1.00 1.00 H new ATOM 468 N LEU A 458 40.316 -4.783 -5.494 1.00 1.00 N ATOM 469 CA LEU A 458 41.079 -5.001 -6.717 1.00 1.00 C ATOM 470 C LEU A 458 42.500 -5.477 -6.422 1.00 1.00 C ATOM 471 O LEU A 458 43.025 -6.349 -7.115 1.00 1.00 O ATOM 472 CB LEU A 458 41.136 -3.706 -7.532 1.00 1.00 C ATOM 473 CG LEU A 458 39.746 -3.388 -8.097 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.751 -1.986 -8.706 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.363 -4.409 -9.178 1.00 1.00 C ATOM 0 H LEU A 458 40.037 -3.814 -5.340 1.00 1.00 H new ATOM 0 HA LEU A 458 40.573 -5.780 -7.287 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.480 -2.885 -6.904 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.855 -3.808 -8.345 1.00 1.00 H new ATOM 0 HG LEU A 458 39.018 -3.438 -7.287 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.763 -1.760 -9.107 1.00 1.00 H new ATOM 0 HD12 LEU A 458 40.006 -1.256 -7.937 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.488 -1.940 -9.508 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.374 -4.171 -9.570 1.00 1.00 H new ATOM 0 HD22 LEU A 458 40.092 -4.373 -9.987 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.350 -5.409 -8.745 1.00 1.00 H new ATOM 487 N ALA A 459 43.133 -4.876 -5.416 1.00 1.00 N ATOM 488 CA ALA A 459 44.509 -5.219 -5.067 1.00 1.00 C ATOM 489 C ALA A 459 44.662 -6.688 -4.684 1.00 1.00 C ATOM 490 O ALA A 459 45.578 -7.373 -5.136 1.00 1.00 O ATOM 491 CB ALA A 459 44.978 -4.343 -3.905 1.00 1.00 C ATOM 0 H ALA A 459 42.716 -4.152 -4.831 1.00 1.00 H new ATOM 0 HA ALA A 459 45.122 -5.042 -5.951 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.005 -4.601 -3.646 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.930 -3.294 -4.198 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.334 -4.509 -3.041 1.00 1.00 H new ATOM 497 N LEU A 460 43.775 -7.155 -3.814 1.00 1.00 N ATOM 498 CA LEU A 460 43.854 -8.534 -3.350 1.00 1.00 C ATOM 499 C LEU A 460 43.687 -9.520 -4.501 1.00 1.00 C ATOM 500 O LEU A 460 44.433 -10.495 -4.591 1.00 1.00 O ATOM 501 CB LEU A 460 42.782 -8.803 -2.283 1.00 1.00 C ATOM 502 CG LEU A 460 43.258 -8.360 -0.882 1.00 1.00 C ATOM 503 CD1 LEU A 460 44.215 -9.405 -0.301 1.00 1.00 C ATOM 504 CD2 LEU A 460 43.971 -7.003 -0.936 1.00 1.00 C ATOM 0 H LEU A 460 43.006 -6.611 -3.422 1.00 1.00 H new ATOM 0 HA LEU A 460 44.843 -8.677 -2.915 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.866 -8.272 -2.543 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.540 -9.866 -2.268 1.00 1.00 H new ATOM 0 HG LEU A 460 42.377 -8.265 -0.247 1.00 1.00 H new ATOM 0 HD11 LEU A 460 44.546 -9.085 0.687 1.00 1.00 H new ATOM 0 HD12 LEU A 460 43.702 -10.363 -0.219 1.00 1.00 H new ATOM 0 HD13 LEU A 460 45.079 -9.511 -0.957 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.293 -6.721 0.066 1.00 1.00 H new ATOM 0 HD22 LEU A 460 44.840 -7.075 -1.590 1.00 1.00 H new ATOM 0 HD23 LEU A 460 43.287 -6.248 -1.323 1.00 1.00 H new ATOM 516 N ARG A 461 42.730 -9.275 -5.390 1.00 1.00 N ATOM 517 CA ARG A 461 42.531 -10.177 -6.521 1.00 1.00 C ATOM 518 C ARG A 461 43.731 -10.111 -7.464 1.00 1.00 C ATOM 519 O ARG A 461 44.237 -11.139 -7.920 1.00 1.00 O ATOM 520 CB ARG A 461 41.236 -9.795 -7.258 1.00 1.00 C ATOM 521 CG ARG A 461 40.944 -10.779 -8.404 1.00 1.00 C ATOM 522 CD ARG A 461 41.480 -10.237 -9.738 1.00 1.00 C ATOM 523 NE ARG A 461 40.832 -8.971 -10.063 1.00 1.00 N ATOM 524 CZ ARG A 461 39.636 -8.941 -10.641 1.00 1.00 C ATOM 525 NH1 ARG A 461 39.021 -10.056 -10.928 1.00 1.00 N ATOM 526 NH2 ARG A 461 39.076 -7.796 -10.923 1.00 1.00 N ATOM 0 H ARG A 461 42.093 -8.479 -5.353 1.00 1.00 H new ATOM 0 HA ARG A 461 42.441 -11.201 -6.158 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.402 -9.790 -6.556 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.324 -8.784 -7.655 1.00 1.00 H new ATOM 0 HG2 ARG A 461 41.403 -11.743 -8.187 1.00 1.00 H new ATOM 0 HG3 ARG A 461 39.870 -10.947 -8.480 1.00 1.00 H new ATOM 0 HD2 ARG A 461 42.559 -10.096 -9.675 1.00 1.00 H new ATOM 0 HD3 ARG A 461 41.299 -10.961 -10.532 1.00 1.00 H new ATOM 0 HE ARG A 461 41.305 -8.094 -9.843 1.00 1.00 H new ATOM 0 HH11 ARG A 461 39.459 -10.951 -10.709 1.00 1.00 H new ATOM 0 HH12 ARG A 461 38.103 -10.032 -11.372 1.00 1.00 H new ATOM 0 HH21 ARG A 461 39.557 -6.924 -10.700 1.00 1.00 H new ATOM 0 HH22 ARG A 461 38.158 -7.773 -11.367 1.00 1.00 H new ATOM 540 N PHE A 462 44.185 -8.890 -7.739 1.00 1.00 N ATOM 541 CA PHE A 462 45.327 -8.657 -8.618 1.00 1.00 C ATOM 542 C PHE A 462 46.585 -9.283 -8.047 1.00 1.00 C ATOM 543 O PHE A 462 47.331 -9.952 -8.756 1.00 1.00 O ATOM 544 CB PHE A 462 45.544 -7.154 -8.804 1.00 1.00 C ATOM 545 CG PHE A 462 46.722 -6.929 -9.722 1.00 1.00 C ATOM 546 CD1 PHE A 462 46.594 -7.163 -11.096 1.00 1.00 C ATOM 547 CD2 PHE A 462 47.944 -6.486 -9.199 1.00 1.00 C ATOM 548 CE1 PHE A 462 47.686 -6.956 -11.947 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.035 -6.278 -10.049 1.00 1.00 C ATOM 550 CZ PHE A 462 48.907 -6.514 -11.423 1.00 1.00 C ATOM 0 H PHE A 462 43.773 -8.038 -7.360 1.00 1.00 H new ATOM 0 HA PHE A 462 45.114 -9.118 -9.582 1.00 1.00 H new ATOM 0 HB2 PHE A 462 44.649 -6.695 -9.223 1.00 1.00 H new ATOM 0 HB3 PHE A 462 45.724 -6.679 -7.840 1.00 1.00 H new ATOM 0 HD1 PHE A 462 45.652 -7.504 -11.500 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.044 -6.305 -8.139 1.00 1.00 H new ATOM 0 HE1 PHE A 462 47.587 -7.137 -13.007 1.00 1.00 H new ATOM 0 HE2 PHE A 462 49.976 -5.935 -9.645 1.00 1.00 H new ATOM 0 HZ PHE A 462 49.750 -6.355 -12.079 1.00 1.00 H new ATOM 560 N CYS A 463 46.809 -9.077 -6.757 1.00 1.00 N ATOM 561 CA CYS A 463 47.966 -9.627 -6.075 1.00 1.00 C ATOM 562 C CYS A 463 47.731 -11.092 -5.738 1.00 1.00 C ATOM 563 O CYS A 463 48.672 -11.839 -5.477 1.00 1.00 O ATOM 564 CB CYS A 463 48.237 -8.825 -4.803 1.00 1.00 C ATOM 565 SG CYS A 463 47.376 -9.594 -3.412 1.00 1.00 S ATOM 0 H CYS A 463 46.195 -8.526 -6.158 1.00 1.00 H new ATOM 0 HA CYS A 463 48.835 -9.561 -6.730 1.00 1.00 H new ATOM 0 HB2 CYS A 463 49.308 -8.787 -4.605 1.00 1.00 H new ATOM 0 HB3 CYS A 463 47.900 -7.796 -4.930 1.00 1.00 H new ATOM 0 HG CYS A 463 46.220 -10.037 -3.809 1.00 1.00 H new ATOM 571 N GLY A 464 46.464 -11.497 -5.750 1.00 1.00 N ATOM 572 CA GLY A 464 46.135 -12.882 -5.445 1.00 1.00 C ATOM 573 C GLY A 464 46.747 -13.809 -6.486 1.00 1.00 C ATOM 574 O GLY A 464 47.327 -14.842 -6.149 1.00 1.00 O ATOM 0 H GLY A 464 45.665 -10.899 -5.963 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.506 -13.142 -4.453 1.00 1.00 H new ATOM 0 HA3 GLY A 464 45.053 -13.010 -5.424 1.00 1.00 H new ATOM 578 N ILE A 465 46.628 -13.426 -7.752 1.00 1.00 N ATOM 579 CA ILE A 465 47.185 -14.216 -8.845 1.00 1.00 C ATOM 580 C ILE A 465 48.711 -14.283 -8.737 1.00 1.00 C ATOM 581 O ILE A 465 49.310 -15.340 -8.939 1.00 1.00 O ATOM 582 CB ILE A 465 46.795 -13.600 -10.190 1.00 1.00 C ATOM 583 CG1 ILE A 465 45.286 -13.751 -10.402 1.00 1.00 C ATOM 584 CG2 ILE A 465 47.543 -14.317 -11.315 1.00 1.00 C ATOM 585 CD1 ILE A 465 44.849 -12.907 -11.599 1.00 1.00 C ATOM 0 H ILE A 465 46.151 -12.574 -8.047 1.00 1.00 H new ATOM 0 HA ILE A 465 46.781 -15.226 -8.778 1.00 1.00 H new ATOM 0 HB ILE A 465 47.058 -12.542 -10.196 1.00 1.00 H new ATOM 0 HG12 ILE A 465 45.035 -14.798 -10.572 1.00 1.00 H new ATOM 0 HG13 ILE A 465 44.750 -13.436 -9.507 1.00 1.00 H new ATOM 0 HG21 ILE A 465 47.266 -13.879 -12.274 1.00 1.00 H new ATOM 0 HG22 ILE A 465 48.617 -14.209 -11.164 1.00 1.00 H new ATOM 0 HG23 ILE A 465 47.280 -15.375 -11.310 1.00 1.00 H new ATOM 0 HD11 ILE A 465 43.775 -13.016 -11.748 1.00 1.00 H new ATOM 0 HD12 ILE A 465 45.085 -11.860 -11.411 1.00 1.00 H new ATOM 0 HD13 ILE A 465 45.375 -13.243 -12.493 1.00 1.00 H new