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 -11:sc= -0.0447 USER MOD Single : A 463 CYS SG : rot 79:sc= 0.347 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.971 13.926 2.173 1.00 1.00 N ATOM 210 CA TRP A 443 29.000 13.480 0.777 1.00 1.00 C ATOM 211 C TRP A 443 30.426 13.197 0.300 1.00 1.00 C ATOM 212 O TRP A 443 30.696 12.152 -0.296 1.00 1.00 O ATOM 213 CB TRP A 443 28.354 14.525 -0.135 1.00 1.00 C ATOM 214 CG TRP A 443 29.093 15.823 -0.045 1.00 1.00 C ATOM 215 CD1 TRP A 443 28.773 16.847 0.777 1.00 1.00 C ATOM 216 CD2 TRP A 443 30.255 16.261 -0.810 1.00 1.00 C ATOM 217 NE1 TRP A 443 29.673 17.879 0.578 1.00 1.00 N ATOM 218 CE2 TRP A 443 30.604 17.567 -0.391 1.00 1.00 C ATOM 219 CE3 TRP A 443 31.032 15.657 -1.812 1.00 1.00 C ATOM 220 CZ2 TRP A 443 31.688 18.248 -0.948 1.00 1.00 C ATOM 221 CZ3 TRP A 443 32.123 16.339 -2.376 1.00 1.00 C ATOM 222 CH2 TRP A 443 32.450 17.632 -1.944 1.00 1.00 C ATOM 0 HA TRP A 443 28.433 12.551 0.725 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.356 14.169 -1.165 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.312 14.672 0.150 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.949 16.858 1.475 1.00 1.00 H new ATOM 0 HE1 TRP A 443 29.651 18.763 1.086 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.789 14.661 -2.151 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 31.936 19.244 -0.611 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 32.713 15.865 -3.146 1.00 1.00 H new ATOM 0 HH2 TRP A 443 33.290 18.151 -2.381 1.00 1.00 H new ATOM 233 N VAL A 444 31.341 14.125 0.558 1.00 1.00 N ATOM 234 CA VAL A 444 32.727 13.938 0.137 1.00 1.00 C ATOM 235 C VAL A 444 33.364 12.764 0.876 1.00 1.00 C ATOM 236 O VAL A 444 34.149 12.015 0.301 1.00 1.00 O ATOM 237 CB VAL A 444 33.541 15.219 0.364 1.00 1.00 C ATOM 238 CG1 VAL A 444 34.063 15.269 1.799 1.00 1.00 C ATOM 239 CG2 VAL A 444 34.732 15.248 -0.600 1.00 1.00 C ATOM 0 H VAL A 444 31.155 15.000 1.048 1.00 1.00 H new ATOM 0 HA VAL A 444 32.728 13.714 -0.930 1.00 1.00 H new ATOM 0 HB VAL A 444 32.895 16.079 0.186 1.00 1.00 H new ATOM 0 HG11 VAL A 444 34.638 16.183 1.945 1.00 1.00 H new ATOM 0 HG12 VAL A 444 33.222 15.255 2.493 1.00 1.00 H new ATOM 0 HG13 VAL A 444 34.701 14.405 1.984 1.00 1.00 H new ATOM 0 HG21 VAL A 444 35.309 16.158 -0.438 1.00 1.00 H new ATOM 0 HG22 VAL A 444 35.366 14.380 -0.421 1.00 1.00 H new ATOM 0 HG23 VAL A 444 34.369 15.227 -1.628 1.00 1.00 H new ATOM 249 N LEU A 445 33.020 12.610 2.147 1.00 1.00 N ATOM 250 CA LEU A 445 33.570 11.526 2.950 1.00 1.00 C ATOM 251 C LEU A 445 33.181 10.174 2.355 1.00 1.00 C ATOM 252 O LEU A 445 33.984 9.243 2.303 1.00 1.00 O ATOM 253 CB LEU A 445 33.047 11.626 4.387 1.00 1.00 C ATOM 254 CG LEU A 445 33.607 10.476 5.244 1.00 1.00 C ATOM 255 CD1 LEU A 445 35.140 10.490 5.226 1.00 1.00 C ATOM 256 CD2 LEU A 445 33.115 10.643 6.679 1.00 1.00 C ATOM 0 H LEU A 445 32.367 13.217 2.642 1.00 1.00 H new ATOM 0 HA LEU A 445 34.657 11.611 2.953 1.00 1.00 H new ATOM 0 HB2 LEU A 445 33.335 12.584 4.820 1.00 1.00 H new ATOM 0 HB3 LEU A 445 31.958 11.591 4.387 1.00 1.00 H new ATOM 0 HG LEU A 445 33.263 9.526 4.836 1.00 1.00 H new ATOM 0 HD11 LEU A 445 35.519 9.670 5.837 1.00 1.00 H new ATOM 0 HD12 LEU A 445 35.493 10.372 4.201 1.00 1.00 H new ATOM 0 HD13 LEU A 445 35.500 11.438 5.627 1.00 1.00 H new ATOM 0 HD21 LEU A 445 33.506 9.833 7.294 1.00 1.00 H new ATOM 0 HD22 LEU A 445 33.461 11.598 7.074 1.00 1.00 H new ATOM 0 HD23 LEU A 445 32.025 10.617 6.695 1.00 1.00 H new ATOM 268 N ALA A 446 31.920 10.079 1.925 1.00 1.00 N ATOM 269 CA ALA A 446 31.392 8.842 1.357 1.00 1.00 C ATOM 270 C ALA A 446 32.151 8.434 0.091 1.00 1.00 C ATOM 271 O ALA A 446 32.398 7.256 -0.158 1.00 1.00 O ATOM 272 CB ALA A 446 29.906 9.004 1.036 1.00 1.00 C ATOM 0 H ALA A 446 31.248 10.846 1.961 1.00 1.00 H new ATOM 0 HA ALA A 446 31.523 8.055 2.099 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.522 8.076 0.613 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.360 9.240 1.949 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.775 9.812 0.316 1.00 1.00 H new ATOM 278 N LEU A 447 32.509 9.439 -0.705 1.00 1.00 N ATOM 279 CA LEU A 447 33.232 9.205 -1.959 1.00 1.00 C ATOM 280 C LEU A 447 34.606 8.586 -1.697 1.00 1.00 C ATOM 281 O LEU A 447 35.025 7.683 -2.414 1.00 1.00 O ATOM 282 CB LEU A 447 33.408 10.530 -2.699 1.00 1.00 C ATOM 283 CG LEU A 447 32.053 11.028 -3.220 1.00 1.00 C ATOM 284 CD1 LEU A 447 32.216 12.436 -3.812 1.00 1.00 C ATOM 285 CD2 LEU A 447 31.523 10.080 -4.297 1.00 1.00 C ATOM 0 H LEU A 447 32.313 10.420 -0.508 1.00 1.00 H new ATOM 0 HA LEU A 447 32.651 8.510 -2.565 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.845 11.273 -2.032 1.00 1.00 H new ATOM 0 HB3 LEU A 447 34.101 10.402 -3.530 1.00 1.00 H new ATOM 0 HG LEU A 447 31.344 11.058 -2.393 1.00 1.00 H new ATOM 0 HD11 LEU A 447 31.253 12.789 -4.182 1.00 1.00 H new ATOM 0 HD12 LEU A 447 32.580 13.115 -3.041 1.00 1.00 H new ATOM 0 HD13 LEU A 447 32.931 12.404 -4.634 1.00 1.00 H new ATOM 0 HD21 LEU A 447 30.561 10.443 -4.660 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.231 10.038 -5.125 1.00 1.00 H new ATOM 0 HD23 LEU A 447 31.399 9.083 -3.875 1.00 1.00 H new ATOM 297 N ILE A 448 35.299 9.056 -0.661 1.00 1.00 N ATOM 298 CA ILE A 448 36.621 8.524 -0.314 1.00 1.00 C ATOM 299 C ILE A 448 36.562 7.054 0.032 1.00 1.00 C ATOM 300 O ILE A 448 37.435 6.283 -0.356 1.00 1.00 O ATOM 301 CB ILE A 448 37.243 9.301 0.857 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.294 10.804 0.507 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.630 8.743 1.155 1.00 1.00 C ATOM 304 CD1 ILE A 448 38.123 11.054 -0.774 1.00 1.00 C ATOM 0 H ILE A 448 34.971 9.802 -0.047 1.00 1.00 H new ATOM 0 HA ILE A 448 37.248 8.646 -1.197 1.00 1.00 H new ATOM 0 HB ILE A 448 36.634 9.186 1.754 1.00 1.00 H new ATOM 0 HG12 ILE A 448 36.281 11.182 0.367 1.00 1.00 H new ATOM 0 HG13 ILE A 448 37.729 11.359 1.338 1.00 1.00 H new ATOM 0 HG21 ILE A 448 39.073 9.293 1.985 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.549 7.689 1.420 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.262 8.848 0.273 1.00 1.00 H new ATOM 0 HD11 ILE A 448 38.140 12.121 -0.994 1.00 1.00 H new ATOM 0 HD12 ILE A 448 39.142 10.698 -0.623 1.00 1.00 H new ATOM 0 HD13 ILE A 448 37.672 10.519 -1.610 1.00 1.00 H new ATOM 316 N VAL A 449 35.557 6.685 0.816 1.00 1.00 N ATOM 317 CA VAL A 449 35.402 5.302 1.272 1.00 1.00 C ATOM 318 C VAL A 449 35.207 4.350 0.075 1.00 1.00 C ATOM 319 O VAL A 449 35.719 3.220 0.039 1.00 1.00 O ATOM 320 CB VAL A 449 34.213 5.198 2.205 1.00 1.00 C ATOM 321 CG1 VAL A 449 33.950 3.719 2.466 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.514 5.934 3.528 1.00 1.00 C ATOM 0 H VAL A 449 34.834 7.322 1.152 1.00 1.00 H new ATOM 0 HA VAL A 449 36.308 5.011 1.803 1.00 1.00 H new ATOM 0 HB VAL A 449 33.334 5.660 1.756 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.097 3.614 3.136 1.00 1.00 H new ATOM 0 HG12 VAL A 449 33.735 3.216 1.523 1.00 1.00 H new ATOM 0 HG13 VAL A 449 34.830 3.268 2.925 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.654 5.854 4.193 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.384 5.483 4.005 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.717 6.985 3.322 1.00 1.00 H new ATOM 332 N ILE A 450 34.427 4.812 -0.905 1.00 1.00 N ATOM 333 CA ILE A 450 34.175 3.993 -2.125 1.00 1.00 C ATOM 334 C ILE A 450 35.485 3.805 -2.892 1.00 1.00 C ATOM 335 O ILE A 450 35.762 2.713 -3.386 1.00 1.00 O ATOM 336 CB ILE A 450 33.153 4.652 -3.056 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.795 4.748 -2.348 1.00 1.00 C ATOM 338 CG2 ILE A 450 33.010 3.807 -4.346 1.00 1.00 C ATOM 339 CD1 ILE A 450 31.254 3.385 -1.898 1.00 1.00 C ATOM 0 H ILE A 450 33.964 5.721 -0.895 1.00 1.00 H new ATOM 0 HA ILE A 450 33.774 3.033 -1.799 1.00 1.00 H new ATOM 0 HB ILE A 450 33.493 5.655 -3.315 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.890 5.399 -1.479 1.00 1.00 H new ATOM 0 HG13 ILE A 450 31.074 5.215 -3.019 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.283 4.275 -5.009 1.00 1.00 H new ATOM 0 HG22 ILE A 450 33.975 3.747 -4.850 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.672 2.803 -4.088 1.00 1.00 H new ATOM 0 HD11 ILE A 450 30.292 3.520 -1.404 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.128 2.739 -2.767 1.00 1.00 H new ATOM 0 HD13 ILE A 450 31.957 2.926 -1.203 1.00 1.00 H new ATOM 351 N PHE A 451 36.268 4.878 -3.038 1.00 1.00 N ATOM 352 CA PHE A 451 37.521 4.746 -3.791 1.00 1.00 C ATOM 353 C PHE A 451 38.456 3.761 -3.106 1.00 1.00 C ATOM 354 O PHE A 451 39.079 2.923 -3.752 1.00 1.00 O ATOM 355 CB PHE A 451 38.240 6.091 -3.974 1.00 1.00 C ATOM 356 CG PHE A 451 37.488 6.949 -4.957 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.418 6.565 -6.301 1.00 1.00 C ATOM 358 CD2 PHE A 451 36.862 8.123 -4.529 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.723 7.357 -7.217 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.164 8.917 -5.444 1.00 1.00 C ATOM 361 CZ PHE A 451 36.096 8.536 -6.789 1.00 1.00 C ATOM 0 H PHE A 451 36.072 5.807 -2.665 1.00 1.00 H new ATOM 0 HA PHE A 451 37.253 4.374 -4.780 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.317 6.604 -3.016 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.257 5.924 -4.329 1.00 1.00 H new ATOM 0 HD1 PHE A 451 37.901 5.657 -6.629 1.00 1.00 H new ATOM 0 HD2 PHE A 451 36.917 8.417 -3.491 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.668 7.062 -8.254 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.678 9.823 -5.113 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.560 9.150 -7.498 1.00 1.00 H new ATOM 371 N LEU A 452 38.563 3.878 -1.792 1.00 1.00 N ATOM 372 CA LEU A 452 39.432 2.994 -1.026 1.00 1.00 C ATOM 373 C LEU A 452 38.921 1.549 -1.043 1.00 1.00 C ATOM 374 O LEU A 452 39.712 0.610 -1.124 1.00 1.00 O ATOM 375 CB LEU A 452 39.542 3.474 0.419 1.00 1.00 C ATOM 376 CG LEU A 452 40.329 4.792 0.473 1.00 1.00 C ATOM 377 CD1 LEU A 452 40.221 5.376 1.882 1.00 1.00 C ATOM 378 CD2 LEU A 452 41.809 4.550 0.140 1.00 1.00 C ATOM 0 H LEU A 452 38.063 4.571 -1.235 1.00 1.00 H new ATOM 0 HA LEU A 452 40.415 3.019 -1.496 1.00 1.00 H new ATOM 0 HB2 LEU A 452 38.547 3.617 0.841 1.00 1.00 H new ATOM 0 HB3 LEU A 452 40.040 2.718 1.026 1.00 1.00 H new ATOM 0 HG LEU A 452 39.913 5.485 -0.259 1.00 1.00 H new ATOM 0 HD11 LEU A 452 40.777 6.312 1.931 1.00 1.00 H new ATOM 0 HD12 LEU A 452 39.174 5.563 2.119 1.00 1.00 H new ATOM 0 HD13 LEU A 452 40.636 4.670 2.601 1.00 1.00 H new ATOM 0 HD21 LEU A 452 42.351 5.495 0.183 1.00 1.00 H new ATOM 0 HD22 LEU A 452 42.235 3.854 0.862 1.00 1.00 H new ATOM 0 HD23 LEU A 452 41.892 4.129 -0.862 1.00 1.00 H new ATOM 390 N THR A 453 37.603 1.376 -0.952 1.00 1.00 N ATOM 391 CA THR A 453 37.037 0.026 -0.939 1.00 1.00 C ATOM 392 C THR A 453 37.319 -0.705 -2.249 1.00 1.00 C ATOM 393 O THR A 453 37.646 -1.893 -2.254 1.00 1.00 O ATOM 394 CB THR A 453 35.526 0.100 -0.714 1.00 1.00 C ATOM 395 OG1 THR A 453 34.968 1.018 -1.639 1.00 1.00 O ATOM 396 CG2 THR A 453 35.235 0.576 0.710 1.00 1.00 C ATOM 0 H THR A 453 36.921 2.132 -0.888 1.00 1.00 H new ATOM 0 HA THR A 453 37.507 -0.529 -0.127 1.00 1.00 H new ATOM 0 HB THR A 453 35.088 -0.888 -0.857 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.687 1.521 -2.075 1.00 1.00 H new ATOM 0 HG21 THR A 453 34.157 0.627 0.864 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.671 -0.123 1.424 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.669 1.565 0.859 1.00 1.00 H new ATOM 404 N ILE A 454 37.183 0.013 -3.356 1.00 1.00 N ATOM 405 CA ILE A 454 37.416 -0.557 -4.673 1.00 1.00 C ATOM 406 C ILE A 454 38.882 -0.946 -4.854 1.00 1.00 C ATOM 407 O ILE A 454 39.202 -1.998 -5.404 1.00 1.00 O ATOM 408 CB ILE A 454 37.021 0.451 -5.753 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.501 0.651 -5.732 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.443 -0.083 -7.121 1.00 1.00 C ATOM 411 CD1 ILE A 454 35.128 1.852 -6.607 1.00 1.00 C ATOM 0 H ILE A 454 36.911 0.996 -3.366 1.00 1.00 H new ATOM 0 HA ILE A 454 36.806 -1.455 -4.765 1.00 1.00 H new ATOM 0 HB ILE A 454 37.516 1.403 -5.563 1.00 1.00 H new ATOM 0 HG12 ILE A 454 35.001 -0.246 -6.096 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.160 0.813 -4.710 1.00 1.00 H new ATOM 0 HG21 ILE A 454 37.163 0.633 -7.893 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.523 -0.230 -7.137 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.945 -1.034 -7.310 1.00 1.00 H new ATOM 0 HD11 ILE A 454 34.047 1.992 -6.591 1.00 1.00 H new ATOM 0 HD12 ILE A 454 35.616 2.748 -6.223 1.00 1.00 H new ATOM 0 HD13 ILE A 454 35.455 1.672 -7.631 1.00 1.00 H new ATOM 423 N ALA A 455 39.763 -0.051 -4.409 1.00 1.00 N ATOM 424 CA ALA A 455 41.202 -0.266 -4.555 1.00 1.00 C ATOM 425 C ALA A 455 41.696 -1.507 -3.810 1.00 1.00 C ATOM 426 O ALA A 455 42.457 -2.300 -4.365 1.00 1.00 O ATOM 427 CB ALA A 455 41.957 0.963 -4.042 1.00 1.00 C ATOM 0 H ALA A 455 39.509 0.823 -3.948 1.00 1.00 H new ATOM 0 HA ALA A 455 41.395 -0.425 -5.616 1.00 1.00 H new ATOM 0 HB1 ALA A 455 43.030 0.803 -4.151 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.661 1.839 -4.619 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.719 1.124 -2.990 1.00 1.00 H new ATOM 433 N VAL A 456 41.282 -1.676 -2.559 1.00 1.00 N ATOM 434 CA VAL A 456 41.728 -2.827 -1.783 1.00 1.00 C ATOM 435 C VAL A 456 41.197 -4.139 -2.357 1.00 1.00 C ATOM 436 O VAL A 456 41.935 -5.122 -2.425 1.00 1.00 O ATOM 437 CB VAL A 456 41.314 -2.681 -0.312 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.972 -1.432 0.277 1.00 1.00 C ATOM 439 CG2 VAL A 456 39.794 -2.551 -0.203 1.00 1.00 C ATOM 0 H VAL A 456 40.650 -1.044 -2.068 1.00 1.00 H new ATOM 0 HA VAL A 456 42.816 -2.857 -1.842 1.00 1.00 H new ATOM 0 HB VAL A 456 41.636 -3.565 0.238 1.00 1.00 H new ATOM 0 HG11 VAL A 456 41.680 -1.325 1.322 1.00 1.00 H new ATOM 0 HG12 VAL A 456 43.056 -1.526 0.211 1.00 1.00 H new ATOM 0 HG13 VAL A 456 41.650 -0.553 -0.281 1.00 1.00 H new ATOM 0 HG21 VAL A 456 39.512 -2.448 0.845 1.00 1.00 H new ATOM 0 HG22 VAL A 456 39.463 -1.672 -0.756 1.00 1.00 H new ATOM 0 HG23 VAL A 456 39.322 -3.441 -0.620 1.00 1.00 H new ATOM 449 N LEU A 457 39.932 -4.175 -2.769 1.00 1.00 N ATOM 450 CA LEU A 457 39.379 -5.409 -3.324 1.00 1.00 C ATOM 451 C LEU A 457 40.113 -5.801 -4.604 1.00 1.00 C ATOM 452 O LEU A 457 40.448 -6.969 -4.813 1.00 1.00 O ATOM 453 CB LEU A 457 37.888 -5.236 -3.632 1.00 1.00 C ATOM 454 CG LEU A 457 37.092 -5.119 -2.327 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.648 -4.730 -2.646 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.106 -6.456 -1.572 1.00 1.00 C ATOM 0 H LEU A 457 39.285 -3.387 -2.732 1.00 1.00 H new ATOM 0 HA LEU A 457 39.507 -6.197 -2.582 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.735 -4.345 -4.242 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.527 -6.085 -4.212 1.00 1.00 H new ATOM 0 HG LEU A 457 37.551 -4.355 -1.700 1.00 1.00 H new ATOM 0 HD11 LEU A 457 35.080 -4.646 -1.719 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.636 -3.772 -3.167 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.197 -5.494 -3.280 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.537 -6.358 -0.648 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.657 -7.230 -2.194 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.134 -6.731 -1.338 1.00 1.00 H new ATOM 468 N LEU A 458 40.361 -4.808 -5.452 1.00 1.00 N ATOM 469 CA LEU A 458 41.058 -5.035 -6.711 1.00 1.00 C ATOM 470 C LEU A 458 42.490 -5.503 -6.481 1.00 1.00 C ATOM 471 O LEU A 458 42.984 -6.379 -7.191 1.00 1.00 O ATOM 472 CB LEU A 458 41.071 -3.753 -7.547 1.00 1.00 C ATOM 473 CG LEU A 458 39.656 -3.445 -8.050 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.640 -2.057 -8.692 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.217 -4.492 -9.084 1.00 1.00 C ATOM 0 H LEU A 458 40.089 -3.838 -5.289 1.00 1.00 H new ATOM 0 HA LEU A 458 40.522 -5.819 -7.246 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.443 -2.922 -6.948 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.750 -3.866 -8.392 1.00 1.00 H new ATOM 0 HG LEU A 458 38.965 -3.472 -7.207 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.635 -1.834 -9.051 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.935 -1.311 -7.954 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.338 -2.035 -9.529 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.210 -4.260 -9.432 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.905 -4.479 -9.929 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.224 -5.481 -8.626 1.00 1.00 H new ATOM 487 N ALA A 459 43.165 -4.896 -5.510 1.00 1.00 N ATOM 488 CA ALA A 459 44.553 -5.242 -5.228 1.00 1.00 C ATOM 489 C ALA A 459 44.698 -6.701 -4.812 1.00 1.00 C ATOM 490 O ALA A 459 45.633 -7.389 -5.215 1.00 1.00 O ATOM 491 CB ALA A 459 45.094 -4.339 -4.118 1.00 1.00 C ATOM 0 H ALA A 459 42.777 -4.168 -4.910 1.00 1.00 H new ATOM 0 HA ALA A 459 45.125 -5.094 -6.144 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.132 -4.600 -3.910 1.00 1.00 H new ATOM 0 HB2 ALA A 459 45.039 -3.298 -4.437 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.498 -4.474 -3.216 1.00 1.00 H new ATOM 497 N LEU A 460 43.769 -7.145 -3.969 1.00 1.00 N ATOM 498 CA LEU A 460 43.811 -8.512 -3.464 1.00 1.00 C ATOM 499 C LEU A 460 43.681 -9.518 -4.602 1.00 1.00 C ATOM 500 O LEU A 460 44.414 -10.505 -4.643 1.00 1.00 O ATOM 501 CB LEU A 460 42.668 -8.728 -2.465 1.00 1.00 C ATOM 502 CG LEU A 460 42.925 -7.918 -1.187 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.670 -7.937 -0.314 1.00 1.00 C ATOM 504 CD2 LEU A 460 44.096 -8.516 -0.393 1.00 1.00 C ATOM 0 H LEU A 460 42.988 -6.586 -3.626 1.00 1.00 H new ATOM 0 HA LEU A 460 44.771 -8.665 -2.971 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.721 -8.425 -2.913 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.582 -9.787 -2.222 1.00 1.00 H new ATOM 0 HG LEU A 460 43.174 -6.895 -1.468 1.00 1.00 H new ATOM 0 HD11 LEU A 460 41.850 -7.362 0.595 1.00 1.00 H new ATOM 0 HD12 LEU A 460 40.838 -7.496 -0.863 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.426 -8.966 -0.050 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.262 -7.927 0.509 1.00 1.00 H new ATOM 0 HD22 LEU A 460 43.861 -9.544 -0.117 1.00 1.00 H new ATOM 0 HD23 LEU A 460 44.997 -8.501 -1.007 1.00 1.00 H new ATOM 516 N ARG A 461 42.768 -9.270 -5.534 1.00 1.00 N ATOM 517 CA ARG A 461 42.597 -10.182 -6.662 1.00 1.00 C ATOM 518 C ARG A 461 43.849 -10.157 -7.534 1.00 1.00 C ATOM 519 O ARG A 461 44.344 -11.198 -7.967 1.00 1.00 O ATOM 520 CB ARG A 461 41.354 -9.771 -7.472 1.00 1.00 C ATOM 521 CG ARG A 461 41.081 -10.766 -8.616 1.00 1.00 C ATOM 522 CD ARG A 461 41.751 -10.308 -9.923 1.00 1.00 C ATOM 523 NE ARG A 461 41.376 -11.204 -11.012 1.00 1.00 N ATOM 524 CZ ARG A 461 42.193 -11.430 -12.039 1.00 1.00 C ATOM 525 NH1 ARG A 461 43.349 -10.825 -12.107 1.00 1.00 N ATOM 526 NH2 ARG A 461 41.833 -12.252 -12.986 1.00 1.00 N ATOM 0 H ARG A 461 42.145 -8.462 -5.534 1.00 1.00 H new ATOM 0 HA ARG A 461 42.451 -11.199 -6.298 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.487 -9.723 -6.813 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.498 -8.772 -7.882 1.00 1.00 H new ATOM 0 HG2 ARG A 461 41.453 -11.753 -8.340 1.00 1.00 H new ATOM 0 HG3 ARG A 461 40.006 -10.862 -8.769 1.00 1.00 H new ATOM 0 HD2 ARG A 461 41.449 -9.288 -10.159 1.00 1.00 H new ATOM 0 HD3 ARG A 461 42.834 -10.300 -9.803 1.00 1.00 H new ATOM 0 HE ARG A 461 40.468 -11.668 -10.986 1.00 1.00 H new ATOM 0 HH11 ARG A 461 43.629 -10.176 -11.371 1.00 1.00 H new ATOM 0 HH12 ARG A 461 43.971 -11.001 -12.896 1.00 1.00 H new ATOM 0 HH21 ARG A 461 40.928 -12.720 -12.939 1.00 1.00 H new ATOM 0 HH22 ARG A 461 42.457 -12.427 -13.774 1.00 1.00 H new ATOM 540 N PHE A 462 44.351 -8.952 -7.778 1.00 1.00 N ATOM 541 CA PHE A 462 45.545 -8.747 -8.590 1.00 1.00 C ATOM 542 C PHE A 462 46.757 -9.410 -7.956 1.00 1.00 C ATOM 543 O PHE A 462 47.524 -10.089 -8.632 1.00 1.00 O ATOM 544 CB PHE A 462 45.813 -7.250 -8.753 1.00 1.00 C ATOM 545 CG PHE A 462 47.043 -7.047 -9.604 1.00 1.00 C ATOM 546 CD1 PHE A 462 46.983 -7.268 -10.986 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.244 -6.640 -9.011 1.00 1.00 C ATOM 548 CE1 PHE A 462 48.125 -7.081 -11.773 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.385 -6.453 -9.799 1.00 1.00 C ATOM 550 CZ PHE A 462 49.325 -6.673 -11.181 1.00 1.00 C ATOM 0 H PHE A 462 43.942 -8.090 -7.419 1.00 1.00 H new ATOM 0 HA PHE A 462 45.372 -9.200 -9.566 1.00 1.00 H new ATOM 0 HB2 PHE A 462 44.954 -6.764 -9.216 1.00 1.00 H new ATOM 0 HB3 PHE A 462 45.953 -6.787 -7.776 1.00 1.00 H new ATOM 0 HD1 PHE A 462 46.057 -7.582 -11.444 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.290 -6.470 -7.945 1.00 1.00 H new ATOM 0 HE1 PHE A 462 48.080 -7.252 -12.838 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.312 -6.139 -9.342 1.00 1.00 H new ATOM 0 HZ PHE A 462 50.205 -6.528 -11.790 1.00 1.00 H new ATOM 560 N CYS A 463 46.920 -9.225 -6.654 1.00 1.00 N ATOM 561 CA CYS A 463 48.030 -9.816 -5.930 1.00 1.00 C ATOM 562 C CYS A 463 47.751 -11.282 -5.654 1.00 1.00 C ATOM 563 O CYS A 463 48.668 -12.063 -5.402 1.00 1.00 O ATOM 564 CB CYS A 463 48.250 -9.077 -4.611 1.00 1.00 C ATOM 565 SG CYS A 463 48.578 -7.329 -4.945 1.00 1.00 S ATOM 0 H CYS A 463 46.292 -8.666 -6.077 1.00 1.00 H new ATOM 0 HA CYS A 463 48.929 -9.732 -6.540 1.00 1.00 H new ATOM 0 HB2 CYS A 463 47.371 -9.178 -3.975 1.00 1.00 H new ATOM 0 HB3 CYS A 463 49.087 -9.518 -4.070 1.00 1.00 H new ATOM 0 HG CYS A 463 47.457 -6.715 -5.183 1.00 1.00 H new ATOM 571 N GLY A 464 46.475 -11.649 -5.700 1.00 1.00 N ATOM 572 CA GLY A 464 46.097 -13.031 -5.444 1.00 1.00 C ATOM 573 C GLY A 464 46.714 -13.964 -6.480 1.00 1.00 C ATOM 574 O GLY A 464 47.311 -14.982 -6.131 1.00 1.00 O ATOM 0 H GLY A 464 45.699 -11.021 -5.908 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.423 -13.323 -4.446 1.00 1.00 H new ATOM 0 HA3 GLY A 464 45.011 -13.125 -5.465 1.00 1.00 H new ATOM 578 N ILE A 465 46.571 -13.614 -7.755 1.00 1.00 N ATOM 579 CA ILE A 465 47.125 -14.431 -8.831 1.00 1.00 C ATOM 580 C ILE A 465 48.657 -14.434 -8.792 1.00 1.00 C ATOM 581 O ILE A 465 49.282 -15.474 -8.995 1.00 1.00 O ATOM 582 CB ILE A 465 46.606 -13.952 -10.197 1.00 1.00 C ATOM 583 CG1 ILE A 465 46.984 -12.487 -10.437 1.00 1.00 C ATOM 584 CG2 ILE A 465 45.083 -14.086 -10.235 1.00 1.00 C ATOM 585 CD1 ILE A 465 46.589 -12.088 -11.860 1.00 1.00 C ATOM 0 H ILE A 465 46.080 -12.776 -8.067 1.00 1.00 H new ATOM 0 HA ILE A 465 46.791 -15.458 -8.682 1.00 1.00 H new ATOM 0 HB ILE A 465 47.059 -14.566 -10.975 1.00 1.00 H new ATOM 0 HG12 ILE A 465 46.479 -11.846 -9.714 1.00 1.00 H new ATOM 0 HG13 ILE A 465 48.055 -12.348 -10.292 1.00 1.00 H new ATOM 0 HG21 ILE A 465 44.712 -13.747 -11.202 1.00 1.00 H new ATOM 0 HG22 ILE A 465 44.806 -15.129 -10.085 1.00 1.00 H new ATOM 0 HG23 ILE A 465 44.644 -13.477 -9.445 1.00 1.00 H new ATOM 0 HD11 ILE A 465 46.857 -11.046 -12.033 1.00 1.00 H new ATOM 0 HD12 ILE A 465 47.115 -12.721 -12.575 1.00 1.00 H new ATOM 0 HD13 ILE A 465 45.514 -12.212 -11.987 1.00 1.00 H new