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= 1.24 USER MOD Single : A 463 CYS SG : rot 78:sc= 0.4 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.937 13.617 2.148 1.00 1.00 N ATOM 210 CA TRP A 443 29.061 13.243 0.739 1.00 1.00 C ATOM 211 C TRP A 443 30.518 13.061 0.299 1.00 1.00 C ATOM 212 O TRP A 443 30.852 12.051 -0.324 1.00 1.00 O ATOM 213 CB TRP A 443 28.375 14.290 -0.147 1.00 1.00 C ATOM 214 CG TRP A 443 28.972 15.643 0.081 1.00 1.00 C ATOM 215 CD1 TRP A 443 28.553 16.531 1.010 1.00 1.00 C ATOM 216 CD2 TRP A 443 30.065 16.286 -0.638 1.00 1.00 C ATOM 217 NE1 TRP A 443 29.330 17.672 0.920 1.00 1.00 N ATOM 218 CE2 TRP A 443 30.275 17.571 -0.082 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.891 15.882 -1.705 1.00 1.00 C ATOM 220 CZ2 TRP A 443 31.268 18.423 -0.565 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.890 16.739 -2.195 1.00 1.00 C ATOM 222 CH2 TRP A 443 32.078 18.008 -1.625 1.00 1.00 C ATOM 0 HA TRP A 443 28.568 12.278 0.623 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.480 14.012 -1.196 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.307 14.316 0.071 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.744 16.375 1.708 1.00 1.00 H new ATOM 0 HE1 TRP A 443 29.218 18.489 1.521 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.755 14.907 -2.149 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 31.410 19.398 -0.122 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 32.517 16.420 -3.015 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.848 18.663 -2.005 1.00 1.00 H new ATOM 233 N VAL A 444 31.389 14.021 0.609 1.00 1.00 N ATOM 234 CA VAL A 444 32.793 13.900 0.210 1.00 1.00 C ATOM 235 C VAL A 444 33.454 12.736 0.941 1.00 1.00 C ATOM 236 O VAL A 444 34.277 12.013 0.373 1.00 1.00 O ATOM 237 CB VAL A 444 33.569 15.192 0.493 1.00 1.00 C ATOM 238 CG1 VAL A 444 33.596 15.466 1.993 1.00 1.00 C ATOM 239 CG2 VAL A 444 35.004 15.046 -0.026 1.00 1.00 C ATOM 0 H VAL A 444 31.157 14.871 1.122 1.00 1.00 H new ATOM 0 HA VAL A 444 32.815 13.714 -0.864 1.00 1.00 H new ATOM 0 HB VAL A 444 33.078 16.024 -0.012 1.00 1.00 H new ATOM 0 HG11 VAL A 444 34.149 16.385 2.185 1.00 1.00 H new ATOM 0 HG12 VAL A 444 32.576 15.572 2.362 1.00 1.00 H new ATOM 0 HG13 VAL A 444 34.082 14.636 2.506 1.00 1.00 H new ATOM 0 HG21 VAL A 444 35.558 15.963 0.174 1.00 1.00 H new ATOM 0 HG22 VAL A 444 35.490 14.211 0.478 1.00 1.00 H new ATOM 0 HG23 VAL A 444 34.985 14.860 -1.100 1.00 1.00 H new ATOM 249 N LEU A 445 33.094 12.566 2.207 1.00 1.00 N ATOM 250 CA LEU A 445 33.663 11.488 3.007 1.00 1.00 C ATOM 251 C LEU A 445 33.290 10.131 2.407 1.00 1.00 C ATOM 252 O LEU A 445 34.109 9.212 2.330 1.00 1.00 O ATOM 253 CB LEU A 445 33.139 11.576 4.448 1.00 1.00 C ATOM 254 CG LEU A 445 33.698 10.429 5.306 1.00 1.00 C ATOM 255 CD1 LEU A 445 35.230 10.470 5.296 1.00 1.00 C ATOM 256 CD2 LEU A 445 33.192 10.580 6.749 1.00 1.00 C ATOM 0 H LEU A 445 32.419 13.153 2.698 1.00 1.00 H new ATOM 0 HA LEU A 445 34.748 11.589 3.010 1.00 1.00 H new ATOM 0 HB2 LEU A 445 33.423 12.534 4.885 1.00 1.00 H new ATOM 0 HB3 LEU A 445 32.050 11.537 4.446 1.00 1.00 H new ATOM 0 HG LEU A 445 33.362 9.476 4.896 1.00 1.00 H new ATOM 0 HD11 LEU A 445 35.620 9.655 5.906 1.00 1.00 H new ATOM 0 HD12 LEU A 445 35.590 10.362 4.273 1.00 1.00 H new ATOM 0 HD13 LEU A 445 35.571 11.422 5.702 1.00 1.00 H new ATOM 0 HD21 LEU A 445 33.587 9.768 7.360 1.00 1.00 H new ATOM 0 HD22 LEU A 445 33.527 11.535 7.154 1.00 1.00 H new ATOM 0 HD23 LEU A 445 32.103 10.544 6.758 1.00 1.00 H new ATOM 268 N ALA A 446 32.022 10.022 2.007 1.00 1.00 N ATOM 269 CA ALA A 446 31.489 8.782 1.439 1.00 1.00 C ATOM 270 C ALA A 446 32.212 8.379 0.157 1.00 1.00 C ATOM 271 O ALA A 446 32.475 7.202 -0.080 1.00 1.00 O ATOM 272 CB ALA A 446 30.006 8.957 1.134 1.00 1.00 C ATOM 0 H ALA A 446 31.343 10.780 2.066 1.00 1.00 H new ATOM 0 HA ALA A 446 31.642 7.994 2.176 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.610 8.034 0.711 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.471 9.194 2.054 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.875 9.769 0.419 1.00 1.00 H new ATOM 278 N LEU A 447 32.504 9.374 -0.674 1.00 1.00 N ATOM 279 CA LEU A 447 33.188 9.142 -1.959 1.00 1.00 C ATOM 280 C LEU A 447 34.595 8.550 -1.742 1.00 1.00 C ATOM 281 O LEU A 447 35.031 7.648 -2.465 1.00 1.00 O ATOM 282 CB LEU A 447 33.303 10.469 -2.720 1.00 1.00 C ATOM 283 CG LEU A 447 31.922 10.914 -3.212 1.00 1.00 C ATOM 284 CD1 LEU A 447 32.026 12.334 -3.789 1.00 1.00 C ATOM 285 CD2 LEU A 447 31.400 9.946 -4.297 1.00 1.00 C ATOM 0 H LEU A 447 32.281 10.352 -0.488 1.00 1.00 H new ATOM 0 HA LEU A 447 32.602 8.427 -2.537 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.730 11.234 -2.071 1.00 1.00 H new ATOM 0 HB3 LEU A 447 33.980 10.354 -3.567 1.00 1.00 H new ATOM 0 HG LEU A 447 31.224 10.906 -2.375 1.00 1.00 H new ATOM 0 HD11 LEU A 447 31.046 12.656 -4.141 1.00 1.00 H new ATOM 0 HD12 LEU A 447 32.376 13.017 -3.015 1.00 1.00 H new ATOM 0 HD13 LEU A 447 32.730 12.338 -4.621 1.00 1.00 H new ATOM 0 HD21 LEU A 447 30.418 10.275 -4.637 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.091 9.937 -5.140 1.00 1.00 H new ATOM 0 HD23 LEU A 447 31.322 8.941 -3.881 1.00 1.00 H new ATOM 297 N ILE A 448 35.316 9.087 -0.755 1.00 1.00 N ATOM 298 CA ILE A 448 36.681 8.631 -0.458 1.00 1.00 C ATOM 299 C ILE A 448 36.665 7.157 -0.046 1.00 1.00 C ATOM 300 O ILE A 448 37.549 6.350 -0.413 1.00 1.00 O ATOM 301 CB ILE A 448 37.289 9.476 0.664 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.509 10.901 0.164 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.646 8.878 1.068 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.827 11.818 1.349 1.00 1.00 C ATOM 0 H ILE A 448 34.981 9.836 -0.148 1.00 1.00 H new ATOM 0 HA ILE A 448 37.289 8.744 -1.356 1.00 1.00 H new ATOM 0 HB ILE A 448 36.614 9.484 1.520 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.328 10.922 -0.555 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.619 11.256 -0.355 1.00 1.00 H new ATOM 0 HG21 ILE A 448 39.084 9.476 1.867 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.504 7.855 1.417 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.314 8.878 0.207 1.00 1.00 H new ATOM 0 HD11 ILE A 448 37.984 12.835 0.990 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.994 11.806 2.052 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.729 11.467 1.849 1.00 1.00 H new ATOM 316 N VAL A 449 35.668 6.814 0.767 1.00 1.00 N ATOM 317 CA VAL A 449 35.582 5.428 1.256 1.00 1.00 C ATOM 318 C VAL A 449 35.408 4.408 0.106 1.00 1.00 C ATOM 319 O VAL A 449 36.110 3.387 0.059 1.00 1.00 O ATOM 320 CB VAL A 449 34.433 5.273 2.234 1.00 1.00 C ATOM 321 CG1 VAL A 449 34.284 3.784 2.572 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.763 6.074 3.483 1.00 1.00 C ATOM 0 H VAL A 449 34.934 7.442 1.094 1.00 1.00 H new ATOM 0 HA VAL A 449 36.527 5.219 1.757 1.00 1.00 H new ATOM 0 HB VAL A 449 33.497 5.637 1.810 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.462 3.651 3.275 1.00 1.00 H new ATOM 0 HG12 VAL A 449 34.077 3.223 1.661 1.00 1.00 H new ATOM 0 HG13 VAL A 449 35.208 3.419 3.021 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.950 5.978 4.202 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.685 5.696 3.925 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.891 7.124 3.219 1.00 1.00 H new ATOM 332 N ILE A 450 34.493 4.669 -0.821 1.00 1.00 N ATOM 333 CA ILE A 450 34.276 3.740 -1.935 1.00 1.00 C ATOM 334 C ILE A 450 35.531 3.607 -2.815 1.00 1.00 C ATOM 335 O ILE A 450 35.858 2.506 -3.264 1.00 1.00 O ATOM 336 CB ILE A 450 33.060 4.153 -2.771 1.00 1.00 C ATOM 337 CG1 ILE A 450 33.232 5.590 -3.274 1.00 1.00 C ATOM 338 CG2 ILE A 450 31.792 4.066 -1.919 1.00 1.00 C ATOM 339 CD1 ILE A 450 32.105 5.946 -4.241 1.00 1.00 C ATOM 0 H ILE A 450 33.898 5.497 -0.829 1.00 1.00 H new ATOM 0 HA ILE A 450 34.072 2.759 -1.505 1.00 1.00 H new ATOM 0 HB ILE A 450 32.975 3.479 -3.624 1.00 1.00 H new ATOM 0 HG12 ILE A 450 33.230 6.281 -2.431 1.00 1.00 H new ATOM 0 HG13 ILE A 450 34.196 5.696 -3.772 1.00 1.00 H new ATOM 0 HG21 ILE A 450 30.930 4.361 -2.518 1.00 1.00 H new ATOM 0 HG22 ILE A 450 31.658 3.042 -1.569 1.00 1.00 H new ATOM 0 HG23 ILE A 450 31.883 4.733 -1.062 1.00 1.00 H new ATOM 0 HD11 ILE A 450 32.237 6.969 -4.592 1.00 1.00 H new ATOM 0 HD12 ILE A 450 32.127 5.265 -5.091 1.00 1.00 H new ATOM 0 HD13 ILE A 450 31.146 5.859 -3.730 1.00 1.00 H new ATOM 351 N PHE A 451 36.245 4.713 -3.054 1.00 1.00 N ATOM 352 CA PHE A 451 37.454 4.603 -3.881 1.00 1.00 C ATOM 353 C PHE A 451 38.463 3.654 -3.229 1.00 1.00 C ATOM 354 O PHE A 451 39.023 2.776 -3.887 1.00 1.00 O ATOM 355 CB PHE A 451 38.116 5.970 -4.122 1.00 1.00 C ATOM 356 CG PHE A 451 37.271 6.796 -5.070 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.052 6.356 -6.385 1.00 1.00 C ATOM 358 CD2 PHE A 451 36.709 8.001 -4.639 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.276 7.121 -7.261 1.00 1.00 C ATOM 360 CE2 PHE A 451 35.933 8.768 -5.517 1.00 1.00 C ATOM 361 CZ PHE A 451 35.718 8.329 -6.827 1.00 1.00 C ATOM 0 H PHE A 451 36.025 5.647 -2.709 1.00 1.00 H new ATOM 0 HA PHE A 451 37.145 4.204 -4.847 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.236 6.497 -3.175 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.114 5.832 -4.538 1.00 1.00 H new ATOM 0 HD1 PHE A 451 37.484 5.425 -6.721 1.00 1.00 H new ATOM 0 HD2 PHE A 451 36.873 8.341 -3.627 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.107 6.780 -8.272 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.500 9.699 -5.182 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.121 8.922 -7.504 1.00 1.00 H new ATOM 371 N LEU A 452 38.678 3.821 -1.931 1.00 1.00 N ATOM 372 CA LEU A 452 39.598 2.964 -1.184 1.00 1.00 C ATOM 373 C LEU A 452 39.087 1.527 -1.130 1.00 1.00 C ATOM 374 O LEU A 452 39.863 0.573 -1.232 1.00 1.00 O ATOM 375 CB LEU A 452 39.766 3.505 0.237 1.00 1.00 C ATOM 376 CG LEU A 452 40.522 4.835 0.187 1.00 1.00 C ATOM 377 CD1 LEU A 452 40.493 5.487 1.568 1.00 1.00 C ATOM 378 CD2 LEU A 452 41.982 4.605 -0.234 1.00 1.00 C ATOM 0 H LEU A 452 38.228 4.544 -1.369 1.00 1.00 H new ATOM 0 HA LEU A 452 40.561 2.966 -1.695 1.00 1.00 H new ATOM 0 HB2 LEU A 452 38.790 3.646 0.702 1.00 1.00 H new ATOM 0 HB3 LEU A 452 40.311 2.787 0.850 1.00 1.00 H new ATOM 0 HG LEU A 452 40.041 5.486 -0.543 1.00 1.00 H new ATOM 0 HD11 LEU A 452 41.031 6.434 1.534 1.00 1.00 H new ATOM 0 HD12 LEU A 452 39.459 5.667 1.864 1.00 1.00 H new ATOM 0 HD13 LEU A 452 40.968 4.826 2.293 1.00 1.00 H new ATOM 0 HD21 LEU A 452 42.506 5.560 -0.265 1.00 1.00 H new ATOM 0 HD22 LEU A 452 42.469 3.947 0.486 1.00 1.00 H new ATOM 0 HD23 LEU A 452 42.008 4.145 -1.222 1.00 1.00 H new ATOM 390 N THR A 453 37.777 1.384 -0.950 1.00 1.00 N ATOM 391 CA THR A 453 37.176 0.056 -0.861 1.00 1.00 C ATOM 392 C THR A 453 37.388 -0.719 -2.157 1.00 1.00 C ATOM 393 O THR A 453 37.770 -1.887 -2.135 1.00 1.00 O ATOM 394 CB THR A 453 35.672 0.173 -0.579 1.00 1.00 C ATOM 395 OG1 THR A 453 35.475 0.811 0.679 1.00 1.00 O ATOM 396 CG2 THR A 453 35.045 -1.225 -0.547 1.00 1.00 C ATOM 0 H THR A 453 37.119 2.159 -0.864 1.00 1.00 H new ATOM 0 HA THR A 453 37.659 -0.480 -0.044 1.00 1.00 H new ATOM 0 HB THR A 453 35.200 0.763 -1.365 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.675 1.767 0.596 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.977 -1.140 -0.347 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.196 -1.714 -1.510 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.516 -1.817 0.238 1.00 1.00 H new ATOM 404 N ILE A 454 37.149 -0.054 -3.280 1.00 1.00 N ATOM 405 CA ILE A 454 37.316 -0.670 -4.590 1.00 1.00 C ATOM 406 C ILE A 454 38.777 -1.030 -4.850 1.00 1.00 C ATOM 407 O ILE A 454 39.089 -2.098 -5.376 1.00 1.00 O ATOM 408 CB ILE A 454 36.824 0.288 -5.673 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.303 0.447 -5.561 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.174 -0.276 -7.051 1.00 1.00 C ATOM 411 CD1 ILE A 454 34.839 1.600 -6.456 1.00 1.00 C ATOM 0 H ILE A 454 36.837 0.917 -3.310 1.00 1.00 H new ATOM 0 HA ILE A 454 36.729 -1.588 -4.612 1.00 1.00 H new ATOM 0 HB ILE A 454 37.304 1.258 -5.544 1.00 1.00 H new ATOM 0 HG12 ILE A 454 34.808 -0.478 -5.857 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.023 0.642 -4.526 1.00 1.00 H new ATOM 0 HG21 ILE A 454 36.823 0.408 -7.824 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.255 -0.392 -7.133 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.694 -1.246 -7.180 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.758 1.711 -6.375 1.00 1.00 H new ATOM 0 HD12 ILE A 454 35.324 2.524 -6.140 1.00 1.00 H new ATOM 0 HD13 ILE A 454 35.105 1.387 -7.491 1.00 1.00 H new ATOM 423 N ALA A 455 39.656 -0.102 -4.497 1.00 1.00 N ATOM 424 CA ALA A 455 41.081 -0.302 -4.721 1.00 1.00 C ATOM 425 C ALA A 455 41.606 -1.504 -3.943 1.00 1.00 C ATOM 426 O ALA A 455 42.399 -2.289 -4.465 1.00 1.00 O ATOM 427 CB ALA A 455 41.848 0.950 -4.300 1.00 1.00 C ATOM 0 H ALA A 455 39.412 0.786 -4.060 1.00 1.00 H new ATOM 0 HA ALA A 455 41.230 -0.493 -5.784 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.914 0.798 -4.469 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.506 1.801 -4.888 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.672 1.146 -3.242 1.00 1.00 H new ATOM 433 N VAL A 456 41.167 -1.648 -2.699 1.00 1.00 N ATOM 434 CA VAL A 456 41.610 -2.761 -1.869 1.00 1.00 C ATOM 435 C VAL A 456 41.134 -4.097 -2.432 1.00 1.00 C ATOM 436 O VAL A 456 41.907 -5.053 -2.501 1.00 1.00 O ATOM 437 CB VAL A 456 41.082 -2.590 -0.445 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.375 -3.852 0.366 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.771 -1.392 0.210 1.00 1.00 C ATOM 0 H VAL A 456 40.510 -1.014 -2.245 1.00 1.00 H new ATOM 0 HA VAL A 456 42.700 -2.761 -1.861 1.00 1.00 H new ATOM 0 HB VAL A 456 40.005 -2.422 -0.475 1.00 1.00 H new ATOM 0 HG11 VAL A 456 40.998 -3.728 1.381 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.885 -4.707 -0.101 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.451 -4.023 0.397 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.396 -1.268 1.226 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.847 -1.562 0.238 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.561 -0.491 -0.367 1.00 1.00 H new ATOM 449 N LEU A 457 39.869 -4.174 -2.833 1.00 1.00 N ATOM 450 CA LEU A 457 39.340 -5.419 -3.380 1.00 1.00 C ATOM 451 C LEU A 457 40.062 -5.795 -4.673 1.00 1.00 C ATOM 452 O LEU A 457 40.415 -6.956 -4.889 1.00 1.00 O ATOM 453 CB LEU A 457 37.842 -5.270 -3.653 1.00 1.00 C ATOM 454 CG LEU A 457 37.081 -5.168 -2.325 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.622 -4.803 -2.601 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.137 -6.504 -1.571 1.00 1.00 C ATOM 0 H LEU A 457 39.201 -3.404 -2.791 1.00 1.00 H new ATOM 0 HA LEU A 457 39.502 -6.211 -2.649 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.659 -4.381 -4.257 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.480 -6.124 -4.226 1.00 1.00 H new ATOM 0 HG LEU A 457 37.547 -4.397 -1.712 1.00 1.00 H new ATOM 0 HD11 LEU A 457 35.080 -4.730 -1.658 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.578 -3.845 -3.119 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.166 -5.573 -3.223 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.592 -6.414 -0.631 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.683 -7.285 -2.181 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.176 -6.762 -1.365 1.00 1.00 H new ATOM 468 N LEU A 458 40.277 -4.796 -5.522 1.00 1.00 N ATOM 469 CA LEU A 458 40.960 -5.001 -6.794 1.00 1.00 C ATOM 470 C LEU A 458 42.405 -5.441 -6.583 1.00 1.00 C ATOM 471 O LEU A 458 42.909 -6.303 -7.304 1.00 1.00 O ATOM 472 CB LEU A 458 40.932 -3.713 -7.622 1.00 1.00 C ATOM 473 CG LEU A 458 39.500 -3.434 -8.100 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.433 -2.043 -8.733 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.067 -4.482 -9.135 1.00 1.00 C ATOM 0 H LEU A 458 39.987 -3.833 -5.351 1.00 1.00 H new ATOM 0 HA LEU A 458 40.435 -5.791 -7.330 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.295 -2.877 -7.024 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.600 -3.806 -8.479 1.00 1.00 H new ATOM 0 HG LEU A 458 38.830 -3.484 -7.242 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.416 -1.846 -9.072 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.721 -1.294 -7.996 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.114 -1.997 -9.583 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.050 -4.270 -9.464 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.740 -4.447 -9.992 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.104 -5.474 -8.685 1.00 1.00 H new ATOM 487 N ALA A 459 43.080 -4.828 -5.615 1.00 1.00 N ATOM 488 CA ALA A 459 44.476 -5.152 -5.351 1.00 1.00 C ATOM 489 C ALA A 459 44.644 -6.610 -4.939 1.00 1.00 C ATOM 490 O ALA A 459 45.585 -7.284 -5.353 1.00 1.00 O ATOM 491 CB ALA A 459 45.016 -4.249 -4.242 1.00 1.00 C ATOM 0 H ALA A 459 42.686 -4.111 -5.006 1.00 1.00 H new ATOM 0 HA ALA A 459 45.035 -4.990 -6.272 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.060 -4.495 -4.048 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.940 -3.207 -4.552 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.433 -4.400 -3.333 1.00 1.00 H new ATOM 497 N LEU A 460 43.729 -7.075 -4.092 1.00 1.00 N ATOM 498 CA LEU A 460 43.803 -8.445 -3.599 1.00 1.00 C ATOM 499 C LEU A 460 43.685 -9.445 -4.744 1.00 1.00 C ATOM 500 O LEU A 460 44.437 -10.416 -4.802 1.00 1.00 O ATOM 501 CB LEU A 460 42.681 -8.694 -2.585 1.00 1.00 C ATOM 502 CG LEU A 460 42.949 -7.892 -1.307 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.726 -7.968 -0.393 1.00 1.00 C ATOM 504 CD2 LEU A 460 44.172 -8.456 -0.570 1.00 1.00 C ATOM 0 H LEU A 460 42.941 -6.533 -3.738 1.00 1.00 H new ATOM 0 HA LEU A 460 44.771 -8.582 -3.118 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.721 -8.404 -3.013 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.618 -9.757 -2.352 1.00 1.00 H new ATOM 0 HG LEU A 460 43.146 -6.854 -1.576 1.00 1.00 H new ATOM 0 HD11 LEU A 460 41.915 -7.398 0.516 1.00 1.00 H new ATOM 0 HD12 LEU A 460 40.860 -7.552 -0.908 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.529 -9.008 -0.135 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.350 -7.876 0.336 1.00 1.00 H new ATOM 0 HD22 LEU A 460 43.989 -9.497 -0.304 1.00 1.00 H new ATOM 0 HD23 LEU A 460 45.047 -8.396 -1.217 1.00 1.00 H new ATOM 516 N ARG A 461 42.760 -9.203 -5.667 1.00 1.00 N ATOM 517 CA ARG A 461 42.594 -10.097 -6.808 1.00 1.00 C ATOM 518 C ARG A 461 43.877 -10.086 -7.641 1.00 1.00 C ATOM 519 O ARG A 461 44.401 -11.130 -8.030 1.00 1.00 O ATOM 520 CB ARG A 461 41.403 -9.613 -7.655 1.00 1.00 C ATOM 521 CG ARG A 461 40.684 -10.785 -8.347 1.00 1.00 C ATOM 522 CD ARG A 461 41.542 -11.348 -9.482 1.00 1.00 C ATOM 523 NE ARG A 461 40.829 -12.427 -10.163 1.00 1.00 N ATOM 524 CZ ARG A 461 41.025 -13.707 -9.844 1.00 1.00 C ATOM 525 NH1 ARG A 461 41.839 -14.033 -8.876 1.00 1.00 N ATOM 526 NH2 ARG A 461 40.387 -14.640 -10.497 1.00 1.00 N ATOM 0 H ARG A 461 42.122 -8.407 -5.649 1.00 1.00 H new ATOM 0 HA ARG A 461 42.399 -11.114 -6.468 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.698 -9.078 -7.019 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.754 -8.906 -8.407 1.00 1.00 H new ATOM 0 HG2 ARG A 461 40.473 -11.569 -7.620 1.00 1.00 H new ATOM 0 HG3 ARG A 461 39.725 -10.449 -8.741 1.00 1.00 H new ATOM 0 HD2 ARG A 461 41.784 -10.557 -10.192 1.00 1.00 H new ATOM 0 HD3 ARG A 461 42.486 -11.720 -9.084 1.00 1.00 H new ATOM 0 HE ARG A 461 40.164 -12.195 -10.901 1.00 1.00 H new ATOM 0 HH11 ARG A 461 42.331 -13.306 -8.357 1.00 1.00 H new ATOM 0 HH12 ARG A 461 41.983 -15.015 -8.639 1.00 1.00 H new ATOM 0 HH21 ARG A 461 39.743 -14.388 -11.247 1.00 1.00 H new ATOM 0 HH22 ARG A 461 40.533 -15.621 -10.258 1.00 1.00 H new ATOM 540 N PHE A 462 44.386 -8.882 -7.882 1.00 1.00 N ATOM 541 CA PHE A 462 45.615 -8.684 -8.645 1.00 1.00 C ATOM 542 C PHE A 462 46.792 -9.346 -7.950 1.00 1.00 C ATOM 543 O PHE A 462 47.594 -10.029 -8.583 1.00 1.00 O ATOM 544 CB PHE A 462 45.891 -7.189 -8.810 1.00 1.00 C ATOM 545 CG PHE A 462 47.155 -6.995 -9.612 1.00 1.00 C ATOM 546 CD1 PHE A 462 47.150 -7.223 -10.993 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.331 -6.585 -8.974 1.00 1.00 C ATOM 548 CE1 PHE A 462 48.322 -7.042 -11.737 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.504 -6.404 -9.718 1.00 1.00 C ATOM 550 CZ PHE A 462 49.499 -6.632 -11.099 1.00 1.00 C ATOM 0 H PHE A 462 43.959 -8.016 -7.554 1.00 1.00 H new ATOM 0 HA PHE A 462 45.487 -9.141 -9.626 1.00 1.00 H new ATOM 0 HB2 PHE A 462 45.052 -6.707 -9.312 1.00 1.00 H new ATOM 0 HB3 PHE A 462 45.992 -6.717 -7.833 1.00 1.00 H new ATOM 0 HD1 PHE A 462 46.242 -7.539 -11.485 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.334 -6.408 -7.909 1.00 1.00 H new ATOM 0 HE1 PHE A 462 48.318 -7.219 -12.802 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.412 -6.089 -9.226 1.00 1.00 H new ATOM 0 HZ PHE A 462 50.403 -6.492 -11.673 1.00 1.00 H new ATOM 560 N CYS A 463 46.889 -9.153 -6.642 1.00 1.00 N ATOM 561 CA CYS A 463 47.958 -9.737 -5.850 1.00 1.00 C ATOM 562 C CYS A 463 47.674 -11.209 -5.593 1.00 1.00 C ATOM 563 O CYS A 463 48.585 -11.990 -5.327 1.00 1.00 O ATOM 564 CB CYS A 463 48.087 -8.999 -4.518 1.00 1.00 C ATOM 565 SG CYS A 463 48.453 -7.254 -4.829 1.00 1.00 S ATOM 0 H CYS A 463 46.231 -8.589 -6.104 1.00 1.00 H new ATOM 0 HA CYS A 463 48.893 -9.644 -6.403 1.00 1.00 H new ATOM 0 HB2 CYS A 463 47.163 -9.092 -3.947 1.00 1.00 H new ATOM 0 HB3 CYS A 463 48.879 -9.446 -3.917 1.00 1.00 H new ATOM 0 HG CYS A 463 47.361 -6.635 -5.168 1.00 1.00 H new ATOM 571 N GLY A 464 46.400 -11.577 -5.670 1.00 1.00 N ATOM 572 CA GLY A 464 46.019 -12.963 -5.431 1.00 1.00 C ATOM 573 C GLY A 464 46.658 -13.894 -6.456 1.00 1.00 C ATOM 574 O GLY A 464 47.261 -14.904 -6.096 1.00 1.00 O ATOM 0 H GLY A 464 45.627 -10.949 -5.892 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.324 -13.259 -4.427 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.934 -13.058 -5.476 1.00 1.00 H new ATOM 578 N ILE A 465 46.533 -13.548 -7.733 1.00 1.00 N ATOM 579 CA ILE A 465 47.114 -14.365 -8.796 1.00 1.00 C ATOM 580 C ILE A 465 48.636 -14.390 -8.670 1.00 1.00 C ATOM 581 O ILE A 465 49.262 -15.443 -8.805 1.00 1.00 O ATOM 582 CB ILE A 465 46.727 -13.797 -10.167 1.00 1.00 C ATOM 583 CG1 ILE A 465 45.211 -13.957 -10.402 1.00 1.00 C ATOM 584 CG2 ILE A 465 47.514 -14.509 -11.270 1.00 1.00 C ATOM 585 CD1 ILE A 465 44.790 -15.436 -10.373 1.00 1.00 C ATOM 0 H ILE A 465 46.040 -12.716 -8.057 1.00 1.00 H new ATOM 0 HA ILE A 465 46.729 -15.380 -8.703 1.00 1.00 H new ATOM 0 HB ILE A 465 46.972 -12.735 -10.191 1.00 1.00 H new ATOM 0 HG12 ILE A 465 44.663 -13.406 -9.637 1.00 1.00 H new ATOM 0 HG13 ILE A 465 44.943 -13.520 -11.364 1.00 1.00 H new ATOM 0 HG21 ILE A 465 47.233 -14.099 -12.240 1.00 1.00 H new ATOM 0 HG22 ILE A 465 48.582 -14.360 -11.109 1.00 1.00 H new ATOM 0 HG23 ILE A 465 47.289 -15.575 -11.247 1.00 1.00 H new ATOM 0 HD11 ILE A 465 43.716 -15.512 -10.542 1.00 1.00 H new ATOM 0 HD12 ILE A 465 45.320 -15.980 -11.155 1.00 1.00 H new ATOM 0 HD13 ILE A 465 45.036 -15.865 -9.402 1.00 1.00 H new