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 87:sc= 1.3 USER MOD Single : A 463 CYS SG : rot 85:sc= 0.339 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.838 13.758 1.814 1.00 1.00 N ATOM 210 CA TRP A 443 29.066 13.155 0.506 1.00 1.00 C ATOM 211 C TRP A 443 30.561 13.052 0.198 1.00 1.00 C ATOM 212 O TRP A 443 31.001 12.084 -0.421 1.00 1.00 O ATOM 213 CB TRP A 443 28.333 13.939 -0.591 1.00 1.00 C ATOM 214 CG TRP A 443 28.717 15.384 -0.554 1.00 1.00 C ATOM 215 CD1 TRP A 443 28.094 16.334 0.180 1.00 1.00 C ATOM 216 CD2 TRP A 443 29.773 16.062 -1.292 1.00 1.00 C ATOM 217 NE1 TRP A 443 28.713 17.550 -0.047 1.00 1.00 N ATOM 218 CE2 TRP A 443 29.752 17.435 -0.948 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.743 15.623 -2.211 1.00 1.00 C ATOM 220 CZ2 TRP A 443 30.661 18.341 -1.499 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.659 16.531 -2.769 1.00 1.00 C ATOM 222 CH2 TRP A 443 31.619 17.890 -2.413 1.00 1.00 C ATOM 0 HA TRP A 443 28.661 12.143 0.529 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.573 13.519 -1.568 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.256 13.840 -0.458 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.252 16.170 0.836 1.00 1.00 H new ATOM 0 HE1 TRP A 443 28.435 18.425 0.397 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.784 14.580 -2.490 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 30.624 19.384 -1.221 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 32.398 16.183 -3.475 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.326 18.584 -2.844 1.00 1.00 H new ATOM 233 N VAL A 444 31.343 14.033 0.646 1.00 1.00 N ATOM 234 CA VAL A 444 32.788 13.997 0.411 1.00 1.00 C ATOM 235 C VAL A 444 33.405 12.792 1.113 1.00 1.00 C ATOM 236 O VAL A 444 34.228 12.075 0.542 1.00 1.00 O ATOM 237 CB VAL A 444 33.452 15.274 0.935 1.00 1.00 C ATOM 238 CG1 VAL A 444 34.972 15.093 0.931 1.00 1.00 C ATOM 239 CG2 VAL A 444 33.090 16.446 0.025 1.00 1.00 C ATOM 0 H VAL A 444 31.011 14.847 1.163 1.00 1.00 H new ATOM 0 HA VAL A 444 32.954 13.921 -0.664 1.00 1.00 H new ATOM 0 HB VAL A 444 33.104 15.473 1.949 1.00 1.00 H new ATOM 0 HG11 VAL A 444 35.447 16.000 1.303 1.00 1.00 H new ATOM 0 HG12 VAL A 444 35.240 14.253 1.572 1.00 1.00 H new ATOM 0 HG13 VAL A 444 35.312 14.896 -0.086 1.00 1.00 H new ATOM 0 HG21 VAL A 444 33.562 17.355 0.397 1.00 1.00 H new ATOM 0 HG22 VAL A 444 33.441 16.243 -0.987 1.00 1.00 H new ATOM 0 HG23 VAL A 444 32.008 16.577 0.014 1.00 1.00 H new ATOM 249 N LEU A 445 33.002 12.581 2.361 1.00 1.00 N ATOM 250 CA LEU A 445 33.519 11.468 3.147 1.00 1.00 C ATOM 251 C LEU A 445 33.144 10.137 2.498 1.00 1.00 C ATOM 252 O LEU A 445 33.941 9.196 2.455 1.00 1.00 O ATOM 253 CB LEU A 445 32.959 11.534 4.575 1.00 1.00 C ATOM 254 CG LEU A 445 33.487 10.364 5.415 1.00 1.00 C ATOM 255 CD1 LEU A 445 35.019 10.390 5.450 1.00 1.00 C ATOM 256 CD2 LEU A 445 32.948 10.489 6.838 1.00 1.00 C ATOM 0 H LEU A 445 32.321 13.164 2.848 1.00 1.00 H new ATOM 0 HA LEU A 445 34.606 11.541 3.185 1.00 1.00 H new ATOM 0 HB2 LEU A 445 33.241 12.479 5.039 1.00 1.00 H new ATOM 0 HB3 LEU A 445 31.870 11.506 4.546 1.00 1.00 H new ATOM 0 HG LEU A 445 33.157 9.425 4.971 1.00 1.00 H new ATOM 0 HD11 LEU A 445 35.383 9.555 6.049 1.00 1.00 H new ATOM 0 HD12 LEU A 445 35.408 10.305 4.435 1.00 1.00 H new ATOM 0 HD13 LEU A 445 35.357 11.328 5.891 1.00 1.00 H new ATOM 0 HD21 LEU A 445 33.319 9.661 7.442 1.00 1.00 H new ATOM 0 HD22 LEU A 445 33.281 11.432 7.272 1.00 1.00 H new ATOM 0 HD23 LEU A 445 31.858 10.464 6.818 1.00 1.00 H new ATOM 268 N ALA A 446 31.899 10.072 2.024 1.00 1.00 N ATOM 269 CA ALA A 446 31.374 8.858 1.406 1.00 1.00 C ATOM 270 C ALA A 446 32.154 8.465 0.155 1.00 1.00 C ATOM 271 O ALA A 446 32.421 7.287 -0.091 1.00 1.00 O ATOM 272 CB ALA A 446 29.896 9.060 1.042 1.00 1.00 C ATOM 0 H ALA A 446 31.237 10.847 2.057 1.00 1.00 H new ATOM 0 HA ALA A 446 31.479 8.051 2.131 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.507 8.152 0.581 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.326 9.281 1.944 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.804 9.890 0.342 1.00 1.00 H new ATOM 278 N LEU A 447 32.504 9.462 -0.646 1.00 1.00 N ATOM 279 CA LEU A 447 33.240 9.214 -1.888 1.00 1.00 C ATOM 280 C LEU A 447 34.625 8.614 -1.613 1.00 1.00 C ATOM 281 O LEU A 447 35.102 7.736 -2.347 1.00 1.00 O ATOM 282 CB LEU A 447 33.382 10.512 -2.676 1.00 1.00 C ATOM 283 CG LEU A 447 32.016 10.946 -3.236 1.00 1.00 C ATOM 284 CD1 LEU A 447 32.121 12.368 -3.805 1.00 1.00 C ATOM 285 CD2 LEU A 447 31.570 9.992 -4.349 1.00 1.00 C ATOM 0 H LEU A 447 32.295 10.444 -0.465 1.00 1.00 H new ATOM 0 HA LEU A 447 32.673 8.491 -2.474 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.785 11.294 -2.033 1.00 1.00 H new ATOM 0 HB3 LEU A 447 34.091 10.375 -3.492 1.00 1.00 H new ATOM 0 HG LEU A 447 31.284 10.922 -2.429 1.00 1.00 H new ATOM 0 HD11 LEU A 447 31.153 12.674 -4.201 1.00 1.00 H new ATOM 0 HD12 LEU A 447 32.423 13.055 -3.014 1.00 1.00 H new ATOM 0 HD13 LEU A 447 32.862 12.386 -4.604 1.00 1.00 H new ATOM 0 HD21 LEU A 447 30.602 10.311 -4.736 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.304 10.004 -5.154 1.00 1.00 H new ATOM 0 HD23 LEU A 447 31.486 8.981 -3.950 1.00 1.00 H new ATOM 297 N ILE A 448 35.280 9.123 -0.570 1.00 1.00 N ATOM 298 CA ILE A 448 36.622 8.669 -0.213 1.00 1.00 C ATOM 299 C ILE A 448 36.600 7.187 0.158 1.00 1.00 C ATOM 300 O ILE A 448 37.490 6.417 -0.233 1.00 1.00 O ATOM 301 CB ILE A 448 37.151 9.498 0.965 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.353 10.956 0.510 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.495 8.918 1.422 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.605 11.839 1.736 1.00 1.00 C ATOM 0 H ILE A 448 34.904 9.848 0.041 1.00 1.00 H new ATOM 0 HA ILE A 448 37.281 8.802 -1.071 1.00 1.00 H new ATOM 0 HB ILE A 448 36.438 9.468 1.788 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.196 11.021 -0.178 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.473 11.306 -0.030 1.00 1.00 H new ATOM 0 HG21 ILE A 448 38.877 9.502 2.259 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.357 7.883 1.735 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.207 8.956 0.598 1.00 1.00 H new ATOM 0 HD11 ILE A 448 37.748 12.872 1.417 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.748 11.782 2.408 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.498 11.493 2.257 1.00 1.00 H new ATOM 316 N VAL A 449 35.596 6.800 0.935 1.00 1.00 N ATOM 317 CA VAL A 449 35.488 5.421 1.372 1.00 1.00 C ATOM 318 C VAL A 449 35.324 4.492 0.170 1.00 1.00 C ATOM 319 O VAL A 449 35.930 3.417 0.130 1.00 1.00 O ATOM 320 CB VAL A 449 34.316 5.262 2.348 1.00 1.00 C ATOM 321 CG1 VAL A 449 34.073 3.779 2.633 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.637 5.979 3.663 1.00 1.00 C ATOM 0 H VAL A 449 34.855 7.416 1.270 1.00 1.00 H new ATOM 0 HA VAL A 449 36.406 5.146 1.892 1.00 1.00 H new ATOM 0 HB VAL A 449 33.423 5.698 1.900 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.239 3.674 3.327 1.00 1.00 H new ATOM 0 HG12 VAL A 449 33.838 3.263 1.702 1.00 1.00 H new ATOM 0 HG13 VAL A 449 34.969 3.342 3.073 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.802 5.864 4.354 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.535 5.546 4.104 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.803 7.039 3.469 1.00 1.00 H new ATOM 332 N ILE A 450 34.493 4.882 -0.800 1.00 1.00 N ATOM 333 CA ILE A 450 34.258 4.041 -1.975 1.00 1.00 C ATOM 334 C ILE A 450 35.552 3.837 -2.771 1.00 1.00 C ATOM 335 O ILE A 450 35.838 2.724 -3.229 1.00 1.00 O ATOM 336 CB ILE A 450 33.213 4.721 -2.859 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.875 4.727 -2.120 1.00 1.00 C ATOM 338 CG2 ILE A 450 33.066 3.946 -4.166 1.00 1.00 C ATOM 339 CD1 ILE A 450 30.862 5.617 -2.848 1.00 1.00 C ATOM 0 H ILE A 450 33.978 5.763 -0.796 1.00 1.00 H new ATOM 0 HA ILE A 450 33.904 3.063 -1.649 1.00 1.00 H new ATOM 0 HB ILE A 450 33.523 5.742 -3.080 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.488 3.710 -2.048 1.00 1.00 H new ATOM 0 HG13 ILE A 450 32.018 5.087 -1.101 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.320 4.432 -4.795 1.00 1.00 H new ATOM 0 HG22 ILE A 450 34.023 3.926 -4.687 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.749 2.926 -3.950 1.00 1.00 H new ATOM 0 HD11 ILE A 450 29.916 5.609 -2.307 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.243 6.637 -2.897 1.00 1.00 H new ATOM 0 HD13 ILE A 450 30.706 5.239 -3.858 1.00 1.00 H new ATOM 351 N PHE A 451 36.314 4.912 -2.959 1.00 1.00 N ATOM 352 CA PHE A 451 37.550 4.776 -3.743 1.00 1.00 C ATOM 353 C PHE A 451 38.497 3.752 -3.108 1.00 1.00 C ATOM 354 O PHE A 451 39.056 2.896 -3.797 1.00 1.00 O ATOM 355 CB PHE A 451 38.276 6.120 -3.886 1.00 1.00 C ATOM 356 CG PHE A 451 37.537 7.012 -4.858 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.435 6.647 -6.208 1.00 1.00 C ATOM 358 CD2 PHE A 451 36.958 8.204 -4.411 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.753 7.475 -7.107 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.277 9.033 -5.312 1.00 1.00 C ATOM 361 CZ PHE A 451 36.173 8.668 -6.660 1.00 1.00 C ATOM 0 H PHE A 451 36.116 5.847 -2.601 1.00 1.00 H new ATOM 0 HA PHE A 451 37.260 4.428 -4.734 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.347 6.609 -2.914 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.295 5.956 -4.235 1.00 1.00 H new ATOM 0 HD1 PHE A 451 37.883 5.727 -6.554 1.00 1.00 H new ATOM 0 HD2 PHE A 451 37.036 8.485 -3.371 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.674 7.193 -8.147 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.832 9.954 -4.967 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.646 9.306 -7.354 1.00 1.00 H new ATOM 371 N LEU A 452 38.670 3.844 -1.791 1.00 1.00 N ATOM 372 CA LEU A 452 39.536 2.923 -1.047 1.00 1.00 C ATOM 373 C LEU A 452 38.974 1.501 -1.053 1.00 1.00 C ATOM 374 O LEU A 452 39.725 0.523 -1.087 1.00 1.00 O ATOM 375 CB LEU A 452 39.702 3.405 0.400 1.00 1.00 C ATOM 376 CG LEU A 452 40.596 4.648 0.438 1.00 1.00 C ATOM 377 CD1 LEU A 452 40.570 5.241 1.845 1.00 1.00 C ATOM 378 CD2 LEU A 452 42.041 4.270 0.081 1.00 1.00 C ATOM 0 H LEU A 452 38.219 4.552 -1.211 1.00 1.00 H new ATOM 0 HA LEU A 452 40.508 2.909 -1.541 1.00 1.00 H new ATOM 0 HB2 LEU A 452 38.727 3.635 0.830 1.00 1.00 H new ATOM 0 HB3 LEU A 452 40.140 2.613 1.008 1.00 1.00 H new ATOM 0 HG LEU A 452 40.226 5.376 -0.284 1.00 1.00 H new ATOM 0 HD11 LEU A 452 41.205 6.126 1.878 1.00 1.00 H new ATOM 0 HD12 LEU A 452 39.548 5.517 2.105 1.00 1.00 H new ATOM 0 HD13 LEU A 452 40.939 4.503 2.558 1.00 1.00 H new ATOM 0 HD21 LEU A 452 42.668 5.161 0.111 1.00 1.00 H new ATOM 0 HD22 LEU A 452 42.414 3.539 0.799 1.00 1.00 H new ATOM 0 HD23 LEU A 452 42.068 3.841 -0.921 1.00 1.00 H new ATOM 390 N THR A 453 37.649 1.396 -0.998 1.00 1.00 N ATOM 391 CA THR A 453 36.997 0.085 -0.966 1.00 1.00 C ATOM 392 C THR A 453 37.252 -0.697 -2.257 1.00 1.00 C ATOM 393 O THR A 453 37.560 -1.892 -2.218 1.00 1.00 O ATOM 394 CB THR A 453 35.490 0.271 -0.778 1.00 1.00 C ATOM 395 OG1 THR A 453 35.253 0.929 0.466 1.00 1.00 O ATOM 396 CG2 THR A 453 34.801 -1.103 -0.799 1.00 1.00 C ATOM 0 H THR A 453 37.010 2.191 -0.975 1.00 1.00 H new ATOM 0 HA THR A 453 37.415 -0.482 -0.134 1.00 1.00 H new ATOM 0 HB THR A 453 35.083 0.880 -1.585 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.296 1.899 0.336 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.727 -0.974 -0.665 1.00 1.00 H new ATOM 0 HG22 THR A 453 34.991 -1.591 -1.755 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.195 -1.720 0.008 1.00 1.00 H new ATOM 404 N ILE A 454 37.105 -0.027 -3.398 1.00 1.00 N ATOM 405 CA ILE A 454 37.302 -0.683 -4.686 1.00 1.00 C ATOM 406 C ILE A 454 38.772 -1.037 -4.909 1.00 1.00 C ATOM 407 O ILE A 454 39.095 -2.100 -5.435 1.00 1.00 O ATOM 408 CB ILE A 454 36.767 0.183 -5.837 1.00 1.00 C ATOM 409 CG1 ILE A 454 37.483 1.535 -5.881 1.00 1.00 C ATOM 410 CG2 ILE A 454 35.268 0.421 -5.644 1.00 1.00 C ATOM 411 CD1 ILE A 454 37.021 2.307 -7.117 1.00 1.00 C ATOM 0 H ILE A 454 36.853 0.960 -3.456 1.00 1.00 H new ATOM 0 HA ILE A 454 36.733 -1.613 -4.672 1.00 1.00 H new ATOM 0 HB ILE A 454 36.948 -0.343 -6.774 1.00 1.00 H new ATOM 0 HG12 ILE A 454 37.265 2.105 -4.978 1.00 1.00 H new ATOM 0 HG13 ILE A 454 38.563 1.388 -5.912 1.00 1.00 H new ATOM 0 HG21 ILE A 454 34.889 1.035 -6.461 1.00 1.00 H new ATOM 0 HG22 ILE A 454 34.746 -0.536 -5.637 1.00 1.00 H new ATOM 0 HG23 ILE A 454 35.100 0.933 -4.697 1.00 1.00 H new ATOM 0 HD11 ILE A 454 37.528 3.271 -7.154 1.00 1.00 H new ATOM 0 HD12 ILE A 454 37.262 1.736 -8.014 1.00 1.00 H new ATOM 0 HD13 ILE A 454 35.944 2.465 -7.066 1.00 1.00 H new ATOM 423 N ALA A 455 39.651 -0.115 -4.523 1.00 1.00 N ATOM 424 CA ALA A 455 41.081 -0.327 -4.713 1.00 1.00 C ATOM 425 C ALA A 455 41.576 -1.534 -3.925 1.00 1.00 C ATOM 426 O ALA A 455 42.378 -2.323 -4.424 1.00 1.00 O ATOM 427 CB ALA A 455 41.851 0.918 -4.272 1.00 1.00 C ATOM 0 H ALA A 455 39.403 0.772 -4.084 1.00 1.00 H new ATOM 0 HA ALA A 455 41.253 -0.517 -5.772 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.919 0.755 -4.416 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.531 1.773 -4.867 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.652 1.114 -3.218 1.00 1.00 H new ATOM 433 N VAL A 456 41.101 -1.672 -2.693 1.00 1.00 N ATOM 434 CA VAL A 456 41.508 -2.787 -1.848 1.00 1.00 C ATOM 435 C VAL A 456 41.036 -4.122 -2.413 1.00 1.00 C ATOM 436 O VAL A 456 41.803 -5.078 -2.453 1.00 1.00 O ATOM 437 CB VAL A 456 40.939 -2.603 -0.441 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.197 -3.866 0.383 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.622 -1.410 0.231 1.00 1.00 C ATOM 0 H VAL A 456 40.438 -1.030 -2.259 1.00 1.00 H new ATOM 0 HA VAL A 456 42.597 -2.798 -1.814 1.00 1.00 H new ATOM 0 HB VAL A 456 39.866 -2.422 -0.503 1.00 1.00 H new ATOM 0 HG11 VAL A 456 40.791 -3.735 1.386 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.714 -4.718 -0.096 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.270 -4.046 0.446 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.218 -1.277 1.234 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.695 -1.593 0.293 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.441 -0.509 -0.355 1.00 1.00 H new ATOM 449 N LEU A 457 39.784 -4.201 -2.846 1.00 1.00 N ATOM 450 CA LEU A 457 39.275 -5.456 -3.391 1.00 1.00 C ATOM 451 C LEU A 457 40.041 -5.848 -4.652 1.00 1.00 C ATOM 452 O LEU A 457 40.398 -7.014 -4.846 1.00 1.00 O ATOM 453 CB LEU A 457 37.787 -5.317 -3.720 1.00 1.00 C ATOM 454 CG LEU A 457 36.978 -5.196 -2.423 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.529 -4.838 -2.759 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.007 -6.521 -1.648 1.00 1.00 C ATOM 0 H LEU A 457 39.115 -3.431 -2.833 1.00 1.00 H new ATOM 0 HA LEU A 457 39.412 -6.235 -2.641 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.624 -4.439 -4.345 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.449 -6.182 -4.291 1.00 1.00 H new ATOM 0 HG LEU A 457 37.420 -4.415 -1.804 1.00 1.00 H new ATOM 0 HD11 LEU A 457 34.953 -4.752 -1.838 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.503 -3.888 -3.293 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.097 -5.619 -3.385 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.428 -6.418 -0.730 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.576 -7.311 -2.262 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.038 -6.775 -1.401 1.00 1.00 H new ATOM 468 N LEU A 458 40.285 -4.859 -5.503 1.00 1.00 N ATOM 469 CA LEU A 458 41.004 -5.081 -6.752 1.00 1.00 C ATOM 470 C LEU A 458 42.444 -5.529 -6.507 1.00 1.00 C ATOM 471 O LEU A 458 42.955 -6.400 -7.210 1.00 1.00 O ATOM 472 CB LEU A 458 41.005 -3.798 -7.586 1.00 1.00 C ATOM 473 CG LEU A 458 39.589 -3.516 -8.103 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.546 -2.122 -8.729 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.186 -4.559 -9.156 1.00 1.00 C ATOM 0 H LEU A 458 39.995 -3.893 -5.351 1.00 1.00 H new ATOM 0 HA LEU A 458 40.490 -5.877 -7.291 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.356 -2.961 -6.982 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.695 -3.898 -8.424 1.00 1.00 H new ATOM 0 HG LEU A 458 38.891 -3.570 -7.267 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.540 -1.919 -9.097 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.815 -1.378 -7.979 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.252 -2.073 -9.558 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.179 -4.345 -9.513 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.884 -4.520 -9.993 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.209 -5.554 -8.711 1.00 1.00 H new ATOM 487 N ALA A 459 43.106 -4.903 -5.536 1.00 1.00 N ATOM 488 CA ALA A 459 44.502 -5.215 -5.240 1.00 1.00 C ATOM 489 C ALA A 459 44.707 -6.680 -4.857 1.00 1.00 C ATOM 490 O ALA A 459 45.609 -7.343 -5.363 1.00 1.00 O ATOM 491 CB ALA A 459 44.996 -4.323 -4.100 1.00 1.00 C ATOM 0 H ALA A 459 42.700 -4.179 -4.943 1.00 1.00 H new ATOM 0 HA ALA A 459 45.073 -5.029 -6.149 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.038 -4.557 -3.880 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.913 -3.277 -4.395 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.389 -4.499 -3.212 1.00 1.00 H new ATOM 497 N LEU A 460 43.883 -7.164 -3.935 1.00 1.00 N ATOM 498 CA LEU A 460 44.021 -8.542 -3.471 1.00 1.00 C ATOM 499 C LEU A 460 43.804 -9.547 -4.596 1.00 1.00 C ATOM 500 O LEU A 460 44.559 -10.511 -4.712 1.00 1.00 O ATOM 501 CB LEU A 460 43.044 -8.823 -2.325 1.00 1.00 C ATOM 502 CG LEU A 460 43.687 -8.435 -0.987 1.00 1.00 C ATOM 503 CD1 LEU A 460 44.113 -6.967 -1.007 1.00 1.00 C ATOM 504 CD2 LEU A 460 42.675 -8.652 0.141 1.00 1.00 C ATOM 0 H LEU A 460 43.126 -6.636 -3.500 1.00 1.00 H new ATOM 0 HA LEU A 460 45.043 -8.660 -3.111 1.00 1.00 H new ATOM 0 HB2 LEU A 460 42.123 -8.259 -2.473 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.773 -9.879 -2.316 1.00 1.00 H new ATOM 0 HG LEU A 460 44.568 -9.056 -0.824 1.00 1.00 H new ATOM 0 HD11 LEU A 460 44.567 -6.707 -0.051 1.00 1.00 H new ATOM 0 HD12 LEU A 460 44.836 -6.809 -1.807 1.00 1.00 H new ATOM 0 HD13 LEU A 460 43.240 -6.337 -1.177 1.00 1.00 H new ATOM 0 HD21 LEU A 460 43.128 -8.378 1.094 1.00 1.00 H new ATOM 0 HD22 LEU A 460 41.796 -8.032 -0.035 1.00 1.00 H new ATOM 0 HD23 LEU A 460 42.380 -9.701 0.168 1.00 1.00 H new ATOM 516 N ARG A 461 42.800 -9.331 -5.438 1.00 1.00 N ATOM 517 CA ARG A 461 42.566 -10.257 -6.541 1.00 1.00 C ATOM 518 C ARG A 461 43.761 -10.226 -7.491 1.00 1.00 C ATOM 519 O ARG A 461 44.261 -11.267 -7.923 1.00 1.00 O ATOM 520 CB ARG A 461 41.269 -9.869 -7.274 1.00 1.00 C ATOM 521 CG ARG A 461 40.941 -10.880 -8.387 1.00 1.00 C ATOM 522 CD ARG A 461 41.476 -10.394 -9.742 1.00 1.00 C ATOM 523 NE ARG A 461 40.798 -9.165 -10.138 1.00 1.00 N ATOM 524 CZ ARG A 461 41.108 -8.544 -11.272 1.00 1.00 C ATOM 525 NH1 ARG A 461 42.032 -9.033 -12.052 1.00 1.00 N ATOM 526 NH2 ARG A 461 40.486 -7.446 -11.606 1.00 1.00 N ATOM 0 H ARG A 461 42.151 -8.546 -5.383 1.00 1.00 H new ATOM 0 HA ARG A 461 42.454 -11.271 -6.158 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.444 -9.825 -6.563 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.373 -8.872 -7.702 1.00 1.00 H new ATOM 0 HG2 ARG A 461 41.378 -11.849 -8.145 1.00 1.00 H new ATOM 0 HG3 ARG A 461 39.862 -11.024 -8.447 1.00 1.00 H new ATOM 0 HD2 ARG A 461 42.550 -10.221 -9.676 1.00 1.00 H new ATOM 0 HD3 ARG A 461 41.323 -11.163 -10.499 1.00 1.00 H new ATOM 0 HE ARG A 461 40.074 -8.775 -9.535 1.00 1.00 H new ATOM 0 HH11 ARG A 461 42.517 -9.892 -11.792 1.00 1.00 H new ATOM 0 HH12 ARG A 461 42.270 -8.556 -12.922 1.00 1.00 H new ATOM 0 HH21 ARG A 461 39.762 -7.064 -10.997 1.00 1.00 H new ATOM 0 HH22 ARG A 461 40.724 -6.970 -12.476 1.00 1.00 H new ATOM 540 N PHE A 462 44.223 -9.014 -7.787 1.00 1.00 N ATOM 541 CA PHE A 462 45.371 -8.803 -8.661 1.00 1.00 C ATOM 542 C PHE A 462 46.618 -9.428 -8.061 1.00 1.00 C ATOM 543 O PHE A 462 47.381 -10.100 -8.750 1.00 1.00 O ATOM 544 CB PHE A 462 45.598 -7.305 -8.873 1.00 1.00 C ATOM 545 CG PHE A 462 46.779 -7.099 -9.790 1.00 1.00 C ATOM 546 CD1 PHE A 462 46.652 -7.352 -11.161 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.000 -6.656 -9.270 1.00 1.00 C ATOM 548 CE1 PHE A 462 47.748 -7.161 -12.012 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.095 -6.465 -10.120 1.00 1.00 C ATOM 550 CZ PHE A 462 48.969 -6.718 -11.491 1.00 1.00 C ATOM 0 H PHE A 462 43.812 -8.152 -7.428 1.00 1.00 H new ATOM 0 HA PHE A 462 45.167 -9.277 -9.621 1.00 1.00 H new ATOM 0 HB2 PHE A 462 44.706 -6.849 -9.303 1.00 1.00 H new ATOM 0 HB3 PHE A 462 45.777 -6.815 -7.916 1.00 1.00 H new ATOM 0 HD1 PHE A 462 45.710 -7.694 -11.562 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.097 -6.461 -8.212 1.00 1.00 H new ATOM 0 HE1 PHE A 462 47.651 -7.356 -13.070 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.037 -6.122 -9.718 1.00 1.00 H new ATOM 0 HZ PHE A 462 49.814 -6.571 -12.147 1.00 1.00 H new ATOM 560 N CYS A 463 46.813 -9.207 -6.769 1.00 1.00 N ATOM 561 CA CYS A 463 47.952 -9.740 -6.045 1.00 1.00 C ATOM 562 C CYS A 463 47.739 -11.214 -5.740 1.00 1.00 C ATOM 563 O CYS A 463 48.694 -11.956 -5.514 1.00 1.00 O ATOM 564 CB CYS A 463 48.136 -8.965 -4.743 1.00 1.00 C ATOM 565 SG CYS A 463 48.423 -7.217 -5.117 1.00 1.00 S ATOM 0 H CYS A 463 46.181 -8.650 -6.193 1.00 1.00 H new ATOM 0 HA CYS A 463 48.845 -9.635 -6.661 1.00 1.00 H new ATOM 0 HB2 CYS A 463 47.252 -9.073 -4.115 1.00 1.00 H new ATOM 0 HB3 CYS A 463 48.978 -9.371 -4.182 1.00 1.00 H new ATOM 0 HG CYS A 463 47.282 -6.611 -5.260 1.00 1.00 H new ATOM 571 N GLY A 464 46.480 -11.632 -5.734 1.00 1.00 N ATOM 572 CA GLY A 464 46.172 -13.027 -5.449 1.00 1.00 C ATOM 573 C GLY A 464 46.799 -13.939 -6.496 1.00 1.00 C ATOM 574 O GLY A 464 47.400 -14.964 -6.167 1.00 1.00 O ATOM 0 H GLY A 464 45.671 -11.039 -5.919 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.543 -13.292 -4.459 1.00 1.00 H new ATOM 0 HA3 GLY A 464 45.092 -13.171 -5.434 1.00 1.00 H new ATOM 578 N ILE A 465 46.665 -13.554 -7.763 1.00 1.00 N ATOM 579 CA ILE A 465 47.228 -14.340 -8.859 1.00 1.00 C ATOM 580 C ILE A 465 48.755 -14.397 -8.756 1.00 1.00 C ATOM 581 O ILE A 465 49.361 -15.450 -8.965 1.00 1.00 O ATOM 582 CB ILE A 465 46.830 -13.716 -10.199 1.00 1.00 C ATOM 583 CG1 ILE A 465 45.322 -13.877 -10.408 1.00 1.00 C ATOM 584 CG2 ILE A 465 47.582 -14.418 -11.334 1.00 1.00 C ATOM 585 CD1 ILE A 465 44.873 -13.022 -11.594 1.00 1.00 C ATOM 0 H ILE A 465 46.175 -12.709 -8.055 1.00 1.00 H new ATOM 0 HA ILE A 465 46.835 -15.355 -8.794 1.00 1.00 H new ATOM 0 HB ILE A 465 47.085 -12.656 -10.197 1.00 1.00 H new ATOM 0 HG12 ILE A 465 45.080 -14.924 -10.590 1.00 1.00 H new ATOM 0 HG13 ILE A 465 44.786 -13.577 -9.507 1.00 1.00 H new ATOM 0 HG21 ILE A 465 47.298 -13.973 -12.288 1.00 1.00 H new ATOM 0 HG22 ILE A 465 48.656 -14.303 -11.185 1.00 1.00 H new ATOM 0 HG23 ILE A 465 47.328 -15.478 -11.338 1.00 1.00 H new ATOM 0 HD11 ILE A 465 43.799 -13.138 -11.741 1.00 1.00 H new ATOM 0 HD12 ILE A 465 45.101 -11.975 -11.394 1.00 1.00 H new ATOM 0 HD13 ILE A 465 45.399 -13.343 -12.493 1.00 1.00 H new