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 101:sc= 1.14 USER MOD Single : A 463 CYS SG : rot 81:sc= 0.341 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.763 13.700 1.588 1.00 1.00 N ATOM 210 CA TRP A 443 29.058 13.021 0.329 1.00 1.00 C ATOM 211 C TRP A 443 30.560 12.927 0.059 1.00 1.00 C ATOM 212 O TRP A 443 31.023 11.946 -0.520 1.00 1.00 O ATOM 213 CB TRP A 443 28.347 13.729 -0.829 1.00 1.00 C ATOM 214 CG TRP A 443 28.725 15.175 -0.867 1.00 1.00 C ATOM 215 CD1 TRP A 443 28.091 16.162 -0.192 1.00 1.00 C ATOM 216 CD2 TRP A 443 29.782 15.819 -1.637 1.00 1.00 C ATOM 217 NE1 TRP A 443 28.709 17.368 -0.479 1.00 1.00 N ATOM 218 CE2 TRP A 443 29.754 17.208 -1.367 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.759 15.336 -2.526 1.00 1.00 C ATOM 220 CZ2 TRP A 443 30.661 18.088 -1.961 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.674 16.217 -3.129 1.00 1.00 C ATOM 222 CH2 TRP A 443 31.626 17.592 -2.846 1.00 1.00 C ATOM 0 HA TRP A 443 28.685 12.000 0.412 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.612 13.252 -1.773 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.267 13.632 -0.715 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.242 16.031 0.463 1.00 1.00 H new ATOM 0 HE1 TRP A 443 28.427 18.264 -0.083 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.807 14.280 -2.747 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 30.618 19.144 -1.739 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 32.417 15.835 -3.813 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.332 18.265 -3.310 1.00 1.00 H new ATOM 233 N VAL A 444 31.327 13.928 0.481 1.00 1.00 N ATOM 234 CA VAL A 444 32.775 13.892 0.264 1.00 1.00 C ATOM 235 C VAL A 444 33.396 12.715 1.006 1.00 1.00 C ATOM 236 O VAL A 444 34.244 11.999 0.467 1.00 1.00 O ATOM 237 CB VAL A 444 33.422 15.192 0.748 1.00 1.00 C ATOM 238 CG1 VAL A 444 34.943 15.026 0.765 1.00 1.00 C ATOM 239 CG2 VAL A 444 33.053 16.331 -0.203 1.00 1.00 C ATOM 0 H VAL A 444 30.983 14.758 0.965 1.00 1.00 H new ATOM 0 HA VAL A 444 32.953 13.778 -0.805 1.00 1.00 H new ATOM 0 HB VAL A 444 33.065 15.422 1.752 1.00 1.00 H new ATOM 0 HG11 VAL A 444 35.406 15.951 1.109 1.00 1.00 H new ATOM 0 HG12 VAL A 444 35.213 14.212 1.438 1.00 1.00 H new ATOM 0 HG13 VAL A 444 35.295 14.796 -0.241 1.00 1.00 H new ATOM 0 HG21 VAL A 444 33.514 17.257 0.142 1.00 1.00 H new ATOM 0 HG22 VAL A 444 33.412 16.099 -1.206 1.00 1.00 H new ATOM 0 HG23 VAL A 444 31.970 16.451 -0.224 1.00 1.00 H new ATOM 249 N LEU A 445 32.981 12.528 2.252 1.00 1.00 N ATOM 250 CA LEU A 445 33.511 11.442 3.069 1.00 1.00 C ATOM 251 C LEU A 445 33.162 10.091 2.460 1.00 1.00 C ATOM 252 O LEU A 445 33.963 9.152 2.466 1.00 1.00 O ATOM 253 CB LEU A 445 32.954 11.528 4.489 1.00 1.00 C ATOM 254 CG LEU A 445 33.566 12.730 5.218 1.00 1.00 C ATOM 255 CD1 LEU A 445 32.850 12.932 6.555 1.00 1.00 C ATOM 256 CD2 LEU A 445 35.061 12.489 5.474 1.00 1.00 C ATOM 0 H LEU A 445 32.284 13.109 2.717 1.00 1.00 H new ATOM 0 HA LEU A 445 34.596 11.540 3.104 1.00 1.00 H new ATOM 0 HB2 LEU A 445 31.869 11.625 4.458 1.00 1.00 H new ATOM 0 HB3 LEU A 445 33.177 10.610 5.033 1.00 1.00 H new ATOM 0 HG LEU A 445 33.449 13.618 4.597 1.00 1.00 H new ATOM 0 HD11 LEU A 445 33.284 13.786 7.075 1.00 1.00 H new ATOM 0 HD12 LEU A 445 31.791 13.116 6.376 1.00 1.00 H new ATOM 0 HD13 LEU A 445 32.965 12.038 7.168 1.00 1.00 H new ATOM 0 HD21 LEU A 445 35.485 13.349 5.992 1.00 1.00 H new ATOM 0 HD22 LEU A 445 35.186 11.598 6.089 1.00 1.00 H new ATOM 0 HD23 LEU A 445 35.575 12.349 4.523 1.00 1.00 H new ATOM 268 N ALA A 446 31.929 10.008 1.968 1.00 1.00 N ATOM 269 CA ALA A 446 31.418 8.776 1.378 1.00 1.00 C ATOM 270 C ALA A 446 32.227 8.357 0.144 1.00 1.00 C ATOM 271 O ALA A 446 32.513 7.173 -0.058 1.00 1.00 O ATOM 272 CB ALA A 446 29.941 8.967 0.982 1.00 1.00 C ATOM 0 H ALA A 446 31.264 10.782 1.967 1.00 1.00 H new ATOM 0 HA ALA A 446 31.510 7.986 2.124 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.560 8.046 0.541 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.356 9.214 1.868 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.861 9.776 0.256 1.00 1.00 H new ATOM 278 N LEU A 447 32.570 9.347 -0.688 1.00 1.00 N ATOM 279 CA LEU A 447 33.320 9.093 -1.921 1.00 1.00 C ATOM 280 C LEU A 447 34.694 8.508 -1.612 1.00 1.00 C ATOM 281 O LEU A 447 35.176 7.624 -2.320 1.00 1.00 O ATOM 282 CB LEU A 447 33.464 10.385 -2.732 1.00 1.00 C ATOM 283 CG LEU A 447 32.103 10.789 -3.316 1.00 1.00 C ATOM 284 CD1 LEU A 447 32.208 12.182 -3.937 1.00 1.00 C ATOM 285 CD2 LEU A 447 31.671 9.785 -4.397 1.00 1.00 C ATOM 0 H LEU A 447 32.341 10.328 -0.530 1.00 1.00 H new ATOM 0 HA LEU A 447 32.765 8.365 -2.513 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.848 11.183 -2.096 1.00 1.00 H new ATOM 0 HB3 LEU A 447 34.186 10.242 -3.536 1.00 1.00 H new ATOM 0 HG LEU A 447 31.363 10.795 -2.516 1.00 1.00 H new ATOM 0 HD11 LEU A 447 31.242 12.469 -4.352 1.00 1.00 H new ATOM 0 HD12 LEU A 447 32.502 12.900 -3.172 1.00 1.00 H new ATOM 0 HD13 LEU A 447 32.955 12.171 -4.731 1.00 1.00 H new ATOM 0 HD21 LEU A 447 30.704 10.082 -4.804 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.412 9.770 -5.196 1.00 1.00 H new ATOM 0 HD23 LEU A 447 31.590 8.790 -3.958 1.00 1.00 H new ATOM 297 N ILE A 448 35.339 9.042 -0.572 1.00 1.00 N ATOM 298 CA ILE A 448 36.688 8.604 -0.206 1.00 1.00 C ATOM 299 C ILE A 448 36.680 7.123 0.190 1.00 1.00 C ATOM 300 O ILE A 448 37.565 6.360 -0.206 1.00 1.00 O ATOM 301 CB ILE A 448 37.211 9.451 0.968 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.404 10.899 0.496 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.558 8.885 1.425 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.667 11.806 1.700 1.00 1.00 C ATOM 0 H ILE A 448 34.953 9.772 0.027 1.00 1.00 H new ATOM 0 HA ILE A 448 37.343 8.734 -1.067 1.00 1.00 H new ATOM 0 HB ILE A 448 36.499 9.426 1.793 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.239 10.955 -0.202 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.517 11.238 -0.039 1.00 1.00 H new ATOM 0 HG21 ILE A 448 38.938 9.478 2.257 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.428 7.851 1.745 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.268 8.923 0.599 1.00 1.00 H new ATOM 0 HD11 ILE A 448 37.803 12.832 1.359 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.818 11.760 2.383 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.567 11.473 2.217 1.00 1.00 H new ATOM 316 N VAL A 449 35.676 6.728 0.973 1.00 1.00 N ATOM 317 CA VAL A 449 35.564 5.340 1.421 1.00 1.00 C ATOM 318 C VAL A 449 35.418 4.396 0.220 1.00 1.00 C ATOM 319 O VAL A 449 36.005 3.310 0.191 1.00 1.00 O ATOM 320 CB VAL A 449 34.377 5.192 2.368 1.00 1.00 C ATOM 321 CG1 VAL A 449 34.151 3.716 2.673 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.667 5.951 3.668 1.00 1.00 C ATOM 0 H VAL A 449 34.935 7.343 1.308 1.00 1.00 H new ATOM 0 HA VAL A 449 36.474 5.070 1.956 1.00 1.00 H new ATOM 0 HB VAL A 449 33.482 5.603 1.901 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.303 3.610 3.350 1.00 1.00 H new ATOM 0 HG12 VAL A 449 33.945 3.180 1.746 1.00 1.00 H new ATOM 0 HG13 VAL A 449 35.043 3.301 3.142 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.820 5.847 4.347 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.561 5.540 4.137 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.826 7.006 3.446 1.00 1.00 H new ATOM 332 N ILE A 450 34.608 4.791 -0.765 1.00 1.00 N ATOM 333 CA ILE A 450 34.389 3.951 -1.941 1.00 1.00 C ATOM 334 C ILE A 450 35.697 3.760 -2.725 1.00 1.00 C ATOM 335 O ILE A 450 36.008 2.645 -3.160 1.00 1.00 O ATOM 336 CB ILE A 450 33.342 4.604 -2.843 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.994 4.585 -2.125 1.00 1.00 C ATOM 338 CG2 ILE A 450 33.228 3.815 -4.148 1.00 1.00 C ATOM 339 CD1 ILE A 450 30.996 5.467 -2.879 1.00 1.00 C ATOM 0 H ILE A 450 34.100 5.675 -0.772 1.00 1.00 H new ATOM 0 HA ILE A 450 34.037 2.973 -1.612 1.00 1.00 H new ATOM 0 HB ILE A 450 33.634 5.630 -3.065 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.618 3.564 -2.064 1.00 1.00 H new ATOM 0 HG13 ILE A 450 32.111 4.943 -1.102 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.481 4.281 -4.791 1.00 1.00 H new ATOM 0 HG22 ILE A 450 34.192 3.811 -4.656 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.929 2.790 -3.929 1.00 1.00 H new ATOM 0 HD11 ILE A 450 30.035 5.451 -2.364 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.371 6.490 -2.917 1.00 1.00 H new ATOM 0 HD13 ILE A 450 30.870 5.089 -3.894 1.00 1.00 H new ATOM 351 N PHE A 451 36.462 4.838 -2.911 1.00 1.00 N ATOM 352 CA PHE A 451 37.708 4.698 -3.665 1.00 1.00 C ATOM 353 C PHE A 451 38.642 3.695 -2.989 1.00 1.00 C ATOM 354 O PHE A 451 39.231 2.836 -3.647 1.00 1.00 O ATOM 355 CB PHE A 451 38.420 6.049 -3.819 1.00 1.00 C ATOM 356 CG PHE A 451 37.682 6.917 -4.816 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.601 6.524 -6.161 1.00 1.00 C ATOM 358 CD2 PHE A 451 37.079 8.112 -4.400 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.920 7.322 -7.084 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.399 8.911 -5.327 1.00 1.00 C ATOM 361 CZ PHE A 451 36.319 8.515 -6.669 1.00 1.00 C ATOM 0 H PHE A 451 36.255 5.776 -2.568 1.00 1.00 H new ATOM 0 HA PHE A 451 37.449 4.328 -4.657 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.471 6.554 -2.854 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.446 5.892 -4.152 1.00 1.00 H new ATOM 0 HD1 PHE A 451 38.066 5.604 -6.483 1.00 1.00 H new ATOM 0 HD2 PHE A 451 37.139 8.416 -3.365 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.858 7.018 -8.118 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.936 9.833 -5.008 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.793 9.131 -7.383 1.00 1.00 H new ATOM 371 N LEU A 452 38.789 3.814 -1.675 1.00 1.00 N ATOM 372 CA LEU A 452 39.652 2.911 -0.915 1.00 1.00 C ATOM 373 C LEU A 452 39.108 1.482 -0.921 1.00 1.00 C ATOM 374 O LEU A 452 39.867 0.509 -0.952 1.00 1.00 O ATOM 375 CB LEU A 452 39.803 3.413 0.521 1.00 1.00 C ATOM 376 CG LEU A 452 40.693 4.663 0.554 1.00 1.00 C ATOM 377 CD1 LEU A 452 40.651 5.281 1.953 1.00 1.00 C ATOM 378 CD2 LEU A 452 42.145 4.290 0.209 1.00 1.00 C ATOM 0 H LEU A 452 38.323 4.526 -1.112 1.00 1.00 H new ATOM 0 HA LEU A 452 40.631 2.898 -1.395 1.00 1.00 H new ATOM 0 HB2 LEU A 452 38.823 3.644 0.938 1.00 1.00 H new ATOM 0 HB3 LEU A 452 40.238 2.631 1.144 1.00 1.00 H new ATOM 0 HG LEU A 452 40.324 5.380 -0.180 1.00 1.00 H new ATOM 0 HD11 LEU A 452 41.283 6.169 1.978 1.00 1.00 H new ATOM 0 HD12 LEU A 452 39.626 5.558 2.198 1.00 1.00 H new ATOM 0 HD13 LEU A 452 41.015 4.557 2.682 1.00 1.00 H new ATOM 0 HD21 LEU A 452 42.767 5.185 0.236 1.00 1.00 H new ATOM 0 HD22 LEU A 452 42.517 3.568 0.935 1.00 1.00 H new ATOM 0 HD23 LEU A 452 42.181 3.853 -0.789 1.00 1.00 H new ATOM 390 N THR A 453 37.784 1.367 -0.841 1.00 1.00 N ATOM 391 CA THR A 453 37.141 0.055 -0.799 1.00 1.00 C ATOM 392 C THR A 453 37.371 -0.739 -2.082 1.00 1.00 C ATOM 393 O THR A 453 37.702 -1.927 -2.035 1.00 1.00 O ATOM 394 CB THR A 453 35.635 0.226 -0.568 1.00 1.00 C ATOM 395 OG1 THR A 453 35.426 0.888 0.670 1.00 1.00 O ATOM 396 CG2 THR A 453 34.963 -1.144 -0.515 1.00 1.00 C ATOM 0 H THR A 453 37.141 2.158 -0.804 1.00 1.00 H new ATOM 0 HA THR A 453 37.589 -0.504 0.023 1.00 1.00 H new ATOM 0 HB THR A 453 35.209 0.811 -1.383 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.237 1.836 0.506 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.893 -1.018 -0.351 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.126 -1.666 -1.458 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.389 -1.727 0.301 1.00 1.00 H new ATOM 404 N ILE A 454 37.174 -0.089 -3.228 1.00 1.00 N ATOM 405 CA ILE A 454 37.339 -0.761 -4.514 1.00 1.00 C ATOM 406 C ILE A 454 38.803 -1.101 -4.774 1.00 1.00 C ATOM 407 O ILE A 454 39.123 -2.163 -5.307 1.00 1.00 O ATOM 408 CB ILE A 454 36.772 0.097 -5.663 1.00 1.00 C ATOM 409 CG1 ILE A 454 36.350 -0.813 -6.829 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.833 1.079 -6.167 1.00 1.00 C ATOM 411 CD1 ILE A 454 35.112 -1.640 -6.450 1.00 1.00 C ATOM 0 H ILE A 454 36.903 0.892 -3.292 1.00 1.00 H new ATOM 0 HA ILE A 454 36.776 -1.693 -4.473 1.00 1.00 H new ATOM 0 HB ILE A 454 35.911 0.651 -5.289 1.00 1.00 H new ATOM 0 HG12 ILE A 454 36.134 -0.208 -7.710 1.00 1.00 H new ATOM 0 HG13 ILE A 454 37.172 -1.479 -7.093 1.00 1.00 H new ATOM 0 HG21 ILE A 454 37.419 1.678 -6.978 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.139 1.734 -5.352 1.00 1.00 H new ATOM 0 HG23 ILE A 454 38.698 0.525 -6.531 1.00 1.00 H new ATOM 0 HD11 ILE A 454 34.829 -2.277 -7.288 1.00 1.00 H new ATOM 0 HD12 ILE A 454 35.340 -2.260 -5.583 1.00 1.00 H new ATOM 0 HD13 ILE A 454 34.287 -0.970 -6.209 1.00 1.00 H new ATOM 423 N ALA A 455 39.680 -0.172 -4.406 1.00 1.00 N ATOM 424 CA ALA A 455 41.108 -0.368 -4.627 1.00 1.00 C ATOM 425 C ALA A 455 41.628 -1.576 -3.856 1.00 1.00 C ATOM 426 O ALA A 455 42.409 -2.367 -4.385 1.00 1.00 O ATOM 427 CB ALA A 455 41.877 0.882 -4.195 1.00 1.00 C ATOM 0 H ALA A 455 39.432 0.711 -3.960 1.00 1.00 H new ATOM 0 HA ALA A 455 41.261 -0.548 -5.691 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.943 0.729 -4.363 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.537 1.738 -4.778 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.700 1.071 -3.136 1.00 1.00 H new ATOM 433 N VAL A 456 41.191 -1.720 -2.611 1.00 1.00 N ATOM 434 CA VAL A 456 41.627 -2.840 -1.787 1.00 1.00 C ATOM 435 C VAL A 456 41.140 -4.170 -2.352 1.00 1.00 C ATOM 436 O VAL A 456 41.909 -5.129 -2.429 1.00 1.00 O ATOM 437 CB VAL A 456 41.103 -2.668 -0.362 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.387 -3.939 0.444 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.804 -1.480 0.299 1.00 1.00 C ATOM 0 H VAL A 456 40.541 -1.081 -2.153 1.00 1.00 H new ATOM 0 HA VAL A 456 42.717 -2.850 -1.783 1.00 1.00 H new ATOM 0 HB VAL A 456 40.028 -2.487 -0.390 1.00 1.00 H new ATOM 0 HG11 VAL A 456 41.013 -3.816 1.461 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.889 -4.787 -0.026 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.462 -4.120 0.472 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.431 -1.357 1.316 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.879 -1.661 0.327 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.603 -0.574 -0.274 1.00 1.00 H new ATOM 449 N LEU A 457 39.871 -4.238 -2.744 1.00 1.00 N ATOM 450 CA LEU A 457 39.333 -5.480 -3.290 1.00 1.00 C ATOM 451 C LEU A 457 40.044 -5.858 -4.587 1.00 1.00 C ATOM 452 O LEU A 457 40.394 -7.019 -4.805 1.00 1.00 O ATOM 453 CB LEU A 457 37.834 -5.326 -3.555 1.00 1.00 C ATOM 454 CG LEU A 457 37.081 -5.227 -2.224 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.623 -4.848 -2.492 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.129 -6.569 -1.480 1.00 1.00 C ATOM 0 H LEU A 457 39.207 -3.465 -2.696 1.00 1.00 H new ATOM 0 HA LEU A 457 39.497 -6.273 -2.560 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.651 -4.434 -4.155 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.467 -6.177 -4.129 1.00 1.00 H new ATOM 0 HG LEU A 457 37.556 -4.464 -1.607 1.00 1.00 H new ATOM 0 HD11 LEU A 457 35.086 -4.777 -1.546 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.585 -3.886 -3.004 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.158 -5.610 -3.117 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.590 -6.482 -0.537 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.665 -7.342 -2.093 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.166 -6.838 -1.281 1.00 1.00 H new ATOM 468 N LEU A 458 40.255 -4.859 -5.438 1.00 1.00 N ATOM 469 CA LEU A 458 40.931 -5.068 -6.715 1.00 1.00 C ATOM 470 C LEU A 458 42.376 -5.504 -6.511 1.00 1.00 C ATOM 471 O LEU A 458 42.878 -6.371 -7.228 1.00 1.00 O ATOM 472 CB LEU A 458 40.894 -3.781 -7.544 1.00 1.00 C ATOM 473 CG LEU A 458 39.459 -3.508 -8.012 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.382 -2.109 -8.626 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.031 -4.547 -9.059 1.00 1.00 C ATOM 0 H LEU A 458 39.968 -3.895 -5.267 1.00 1.00 H new ATOM 0 HA LEU A 458 40.406 -5.861 -7.247 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.258 -2.943 -6.949 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.556 -3.872 -8.405 1.00 1.00 H new ATOM 0 HG LEU A 458 38.790 -3.574 -7.154 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.363 -1.913 -8.959 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.668 -1.368 -7.880 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.060 -2.047 -9.477 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.011 -4.340 -9.381 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.700 -4.495 -9.918 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.078 -5.544 -8.622 1.00 1.00 H new ATOM 487 N ALA A 459 43.053 -4.885 -5.548 1.00 1.00 N ATOM 488 CA ALA A 459 44.450 -5.203 -5.285 1.00 1.00 C ATOM 489 C ALA A 459 44.627 -6.661 -4.878 1.00 1.00 C ATOM 490 O ALA A 459 45.562 -7.336 -5.310 1.00 1.00 O ATOM 491 CB ALA A 459 44.983 -4.299 -4.172 1.00 1.00 C ATOM 0 H ALA A 459 42.659 -4.166 -4.942 1.00 1.00 H new ATOM 0 HA ALA A 459 45.009 -5.036 -6.206 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.028 -4.539 -3.977 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.901 -3.256 -4.480 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.400 -4.456 -3.265 1.00 1.00 H new ATOM 497 N LEU A 460 43.729 -7.128 -4.014 1.00 1.00 N ATOM 498 CA LEU A 460 43.810 -8.497 -3.518 1.00 1.00 C ATOM 499 C LEU A 460 43.675 -9.504 -4.655 1.00 1.00 C ATOM 500 O LEU A 460 44.423 -10.481 -4.713 1.00 1.00 O ATOM 501 CB LEU A 460 42.702 -8.740 -2.488 1.00 1.00 C ATOM 502 CG LEU A 460 42.990 -7.933 -1.215 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.779 -8.003 -0.284 1.00 1.00 C ATOM 504 CD2 LEU A 460 44.222 -8.497 -0.492 1.00 1.00 C ATOM 0 H LEU A 460 42.947 -6.586 -3.647 1.00 1.00 H new ATOM 0 HA LEU A 460 44.786 -8.632 -3.052 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.737 -8.450 -2.903 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.640 -9.802 -2.250 1.00 1.00 H new ATOM 0 HG LEU A 460 43.186 -6.897 -1.491 1.00 1.00 H new ATOM 0 HD11 LEU A 460 41.982 -7.430 0.621 1.00 1.00 H new ATOM 0 HD12 LEU A 460 40.907 -7.587 -0.789 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.583 -9.042 -0.019 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.414 -7.914 0.409 1.00 1.00 H new ATOM 0 HD22 LEU A 460 44.040 -9.537 -0.220 1.00 1.00 H new ATOM 0 HD23 LEU A 460 45.088 -8.441 -1.151 1.00 1.00 H new ATOM 516 N ARG A 461 42.735 -9.272 -5.568 1.00 1.00 N ATOM 517 CA ARG A 461 42.553 -10.189 -6.690 1.00 1.00 C ATOM 518 C ARG A 461 43.794 -10.167 -7.579 1.00 1.00 C ATOM 519 O ARG A 461 44.288 -11.212 -8.011 1.00 1.00 O ATOM 520 CB ARG A 461 41.300 -9.780 -7.490 1.00 1.00 C ATOM 521 CG ARG A 461 40.999 -10.796 -8.607 1.00 1.00 C ATOM 522 CD ARG A 461 41.633 -10.354 -9.935 1.00 1.00 C ATOM 523 NE ARG A 461 41.268 -11.287 -10.995 1.00 1.00 N ATOM 524 CZ ARG A 461 41.904 -11.284 -12.162 1.00 1.00 C ATOM 525 NH1 ARG A 461 42.875 -10.436 -12.374 1.00 1.00 N ATOM 526 NH2 ARG A 461 41.560 -12.128 -13.095 1.00 1.00 N ATOM 0 H ARG A 461 42.100 -8.474 -5.555 1.00 1.00 H new ATOM 0 HA ARG A 461 42.413 -11.204 -6.318 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.444 -9.708 -6.819 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.449 -8.791 -7.924 1.00 1.00 H new ATOM 0 HG2 ARG A 461 41.382 -11.777 -8.325 1.00 1.00 H new ATOM 0 HG3 ARG A 461 39.921 -10.898 -8.730 1.00 1.00 H new ATOM 0 HD2 ARG A 461 41.297 -9.349 -10.192 1.00 1.00 H new ATOM 0 HD3 ARG A 461 42.717 -10.311 -9.834 1.00 1.00 H new ATOM 0 HE ARG A 461 40.512 -11.953 -10.838 1.00 1.00 H new ATOM 0 HH11 ARG A 461 43.145 -9.777 -11.644 1.00 1.00 H new ATOM 0 HH12 ARG A 461 43.363 -10.433 -13.269 1.00 1.00 H new ATOM 0 HH21 ARG A 461 40.803 -12.791 -12.929 1.00 1.00 H new ATOM 0 HH22 ARG A 461 42.048 -12.125 -13.990 1.00 1.00 H new ATOM 540 N PHE A 462 44.290 -8.961 -7.842 1.00 1.00 N ATOM 541 CA PHE A 462 45.476 -8.764 -8.671 1.00 1.00 C ATOM 542 C PHE A 462 46.693 -9.407 -8.024 1.00 1.00 C ATOM 543 O PHE A 462 47.469 -10.093 -8.684 1.00 1.00 O ATOM 544 CB PHE A 462 45.729 -7.272 -8.882 1.00 1.00 C ATOM 545 CG PHE A 462 46.956 -7.086 -9.745 1.00 1.00 C ATOM 546 CD1 PHE A 462 46.892 -7.348 -11.119 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.155 -6.651 -9.169 1.00 1.00 C ATOM 548 CE1 PHE A 462 48.030 -7.176 -11.916 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.293 -6.480 -9.967 1.00 1.00 C ATOM 550 CZ PHE A 462 49.230 -6.742 -11.342 1.00 1.00 C ATOM 0 H PHE A 462 43.883 -8.095 -7.488 1.00 1.00 H new ATOM 0 HA PHE A 462 45.302 -9.237 -9.637 1.00 1.00 H new ATOM 0 HB2 PHE A 462 44.864 -6.809 -9.357 1.00 1.00 H new ATOM 0 HB3 PHE A 462 45.869 -6.776 -7.921 1.00 1.00 H new ATOM 0 HD1 PHE A 462 45.966 -7.682 -11.563 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.203 -6.447 -8.109 1.00 1.00 H new ATOM 0 HE1 PHE A 462 47.982 -7.379 -12.976 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.219 -6.146 -9.523 1.00 1.00 H new ATOM 0 HZ PHE A 462 50.107 -6.609 -11.958 1.00 1.00 H new ATOM 560 N CYS A 463 46.845 -9.193 -6.724 1.00 1.00 N ATOM 561 CA CYS A 463 47.955 -9.756 -5.974 1.00 1.00 C ATOM 562 C CYS A 463 47.706 -11.232 -5.714 1.00 1.00 C ATOM 563 O CYS A 463 48.641 -11.997 -5.478 1.00 1.00 O ATOM 564 CB CYS A 463 48.120 -9.018 -4.644 1.00 1.00 C ATOM 565 SG CYS A 463 48.450 -7.268 -4.962 1.00 1.00 S ATOM 0 H CYS A 463 46.206 -8.628 -6.165 1.00 1.00 H new ATOM 0 HA CYS A 463 48.868 -9.643 -6.558 1.00 1.00 H new ATOM 0 HB2 CYS A 463 47.218 -9.125 -4.042 1.00 1.00 H new ATOM 0 HB3 CYS A 463 48.939 -9.455 -4.072 1.00 1.00 H new ATOM 0 HG CYS A 463 47.331 -6.653 -5.209 1.00 1.00 H new ATOM 571 N GLY A 464 46.440 -11.629 -5.758 1.00 1.00 N ATOM 572 CA GLY A 464 46.098 -13.024 -5.517 1.00 1.00 C ATOM 573 C GLY A 464 46.722 -13.927 -6.577 1.00 1.00 C ATOM 574 O GLY A 464 47.347 -14.939 -6.255 1.00 1.00 O ATOM 0 H GLY A 464 45.647 -11.018 -5.954 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.446 -13.323 -4.528 1.00 1.00 H new ATOM 0 HA3 GLY A 464 45.015 -13.144 -5.523 1.00 1.00 H new ATOM 578 N ILE A 465 46.550 -13.557 -7.845 1.00 1.00 N ATOM 579 CA ILE A 465 47.107 -14.344 -8.943 1.00 1.00 C ATOM 580 C ILE A 465 48.635 -14.356 -8.871 1.00 1.00 C ATOM 581 O ILE A 465 49.265 -15.399 -9.050 1.00 1.00 O ATOM 582 CB ILE A 465 46.662 -13.752 -10.283 1.00 1.00 C ATOM 583 CG1 ILE A 465 45.152 -13.955 -10.450 1.00 1.00 C ATOM 584 CG2 ILE A 465 47.402 -14.453 -11.424 1.00 1.00 C ATOM 585 CD1 ILE A 465 44.651 -13.131 -11.638 1.00 1.00 C ATOM 0 H ILE A 465 46.035 -12.726 -8.135 1.00 1.00 H new ATOM 0 HA ILE A 465 46.742 -15.368 -8.857 1.00 1.00 H new ATOM 0 HB ILE A 465 46.892 -12.687 -10.305 1.00 1.00 H new ATOM 0 HG12 ILE A 465 44.932 -15.011 -10.608 1.00 1.00 H new ATOM 0 HG13 ILE A 465 44.632 -13.654 -9.541 1.00 1.00 H new ATOM 0 HG21 ILE A 465 47.084 -14.031 -12.377 1.00 1.00 H new ATOM 0 HG22 ILE A 465 48.476 -14.310 -11.303 1.00 1.00 H new ATOM 0 HG23 ILE A 465 47.174 -15.519 -11.405 1.00 1.00 H new ATOM 0 HD11 ILE A 465 43.577 -13.277 -11.755 1.00 1.00 H new ATOM 0 HD12 ILE A 465 44.857 -12.075 -11.461 1.00 1.00 H new ATOM 0 HD13 ILE A 465 45.162 -13.453 -12.545 1.00 1.00 H new