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 62:sc= 1.28 USER MOD Single : A 463 CYS SG : rot -38:sc= -0.23 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.913 13.740 1.850 1.00 1.00 N ATOM 210 CA TRP A 443 29.118 12.983 0.619 1.00 1.00 C ATOM 211 C TRP A 443 30.597 12.869 0.233 1.00 1.00 C ATOM 212 O TRP A 443 30.989 11.883 -0.392 1.00 1.00 O ATOM 213 CB TRP A 443 28.302 13.586 -0.531 1.00 1.00 C ATOM 214 CG TRP A 443 28.650 15.024 -0.739 1.00 1.00 C ATOM 215 CD1 TRP A 443 27.991 16.071 -0.190 1.00 1.00 C ATOM 216 CD2 TRP A 443 29.701 15.592 -1.569 1.00 1.00 C ATOM 217 NE1 TRP A 443 28.583 17.245 -0.621 1.00 1.00 N ATOM 218 CE2 TRP A 443 29.643 17.001 -1.471 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.695 15.024 -2.383 1.00 1.00 C ATOM 220 CZ2 TRP A 443 30.538 17.820 -2.158 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.599 15.844 -3.078 1.00 1.00 C ATOM 222 CH2 TRP A 443 31.521 17.239 -2.965 1.00 1.00 C ATOM 0 HA TRP A 443 28.764 11.970 0.811 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.490 13.027 -1.447 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.238 13.494 -0.314 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.143 16.002 0.475 1.00 1.00 H new ATOM 0 HE1 TRP A 443 28.274 18.177 -0.344 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.765 13.950 -2.475 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 30.473 18.894 -2.068 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 32.358 15.397 -3.703 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.220 17.865 -3.501 1.00 1.00 H new ATOM 233 N VAL A 444 31.426 13.852 0.593 1.00 1.00 N ATOM 234 CA VAL A 444 32.846 13.769 0.241 1.00 1.00 C ATOM 235 C VAL A 444 33.488 12.572 0.942 1.00 1.00 C ATOM 236 O VAL A 444 34.312 11.864 0.363 1.00 1.00 O ATOM 237 CB VAL A 444 33.606 15.048 0.626 1.00 1.00 C ATOM 238 CG1 VAL A 444 32.755 16.280 0.325 1.00 1.00 C ATOM 239 CG2 VAL A 444 33.967 15.025 2.113 1.00 1.00 C ATOM 0 H VAL A 444 31.152 14.688 1.110 1.00 1.00 H new ATOM 0 HA VAL A 444 32.908 13.648 -0.841 1.00 1.00 H new ATOM 0 HB VAL A 444 34.522 15.094 0.037 1.00 1.00 H new ATOM 0 HG11 VAL A 444 33.305 17.179 0.602 1.00 1.00 H new ATOM 0 HG12 VAL A 444 32.523 16.311 -0.740 1.00 1.00 H new ATOM 0 HG13 VAL A 444 31.828 16.231 0.897 1.00 1.00 H new ATOM 0 HG21 VAL A 444 34.505 15.937 2.371 1.00 1.00 H new ATOM 0 HG22 VAL A 444 33.056 14.961 2.708 1.00 1.00 H new ATOM 0 HG23 VAL A 444 34.598 14.161 2.321 1.00 1.00 H new ATOM 249 N LEU A 445 33.105 12.362 2.196 1.00 1.00 N ATOM 250 CA LEU A 445 33.642 11.262 2.983 1.00 1.00 C ATOM 251 C LEU A 445 33.276 9.922 2.358 1.00 1.00 C ATOM 252 O LEU A 445 34.082 8.992 2.315 1.00 1.00 O ATOM 253 CB LEU A 445 33.095 11.336 4.415 1.00 1.00 C ATOM 254 CG LEU A 445 33.636 10.172 5.261 1.00 1.00 C ATOM 255 CD1 LEU A 445 35.166 10.198 5.272 1.00 1.00 C ATOM 256 CD2 LEU A 445 33.121 10.309 6.694 1.00 1.00 C ATOM 0 H LEU A 445 32.424 12.940 2.688 1.00 1.00 H new ATOM 0 HA LEU A 445 34.728 11.347 3.003 1.00 1.00 H new ATOM 0 HB2 LEU A 445 33.378 12.285 4.870 1.00 1.00 H new ATOM 0 HB3 LEU A 445 32.006 11.304 4.396 1.00 1.00 H new ATOM 0 HG LEU A 445 33.297 9.230 4.831 1.00 1.00 H new ATOM 0 HD11 LEU A 445 35.540 9.370 5.874 1.00 1.00 H new ATOM 0 HD12 LEU A 445 35.539 10.103 4.252 1.00 1.00 H new ATOM 0 HD13 LEU A 445 35.511 11.140 5.698 1.00 1.00 H new ATOM 0 HD21 LEU A 445 33.502 9.485 7.298 1.00 1.00 H new ATOM 0 HD22 LEU A 445 33.462 11.255 7.114 1.00 1.00 H new ATOM 0 HD23 LEU A 445 32.031 10.284 6.693 1.00 1.00 H new ATOM 268 N ALA A 446 32.029 9.831 1.904 1.00 1.00 N ATOM 269 CA ALA A 446 31.517 8.600 1.313 1.00 1.00 C ATOM 270 C ALA A 446 32.284 8.207 0.054 1.00 1.00 C ATOM 271 O ALA A 446 32.553 7.030 -0.186 1.00 1.00 O ATOM 272 CB ALA A 446 30.036 8.771 0.969 1.00 1.00 C ATOM 0 H ALA A 446 31.355 10.596 1.934 1.00 1.00 H new ATOM 0 HA ALA A 446 31.647 7.805 2.047 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.656 7.850 0.528 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.475 8.997 1.876 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.920 9.589 0.258 1.00 1.00 H new ATOM 278 N LEU A 447 32.627 9.212 -0.747 1.00 1.00 N ATOM 279 CA LEU A 447 33.358 8.983 -1.991 1.00 1.00 C ATOM 280 C LEU A 447 34.736 8.389 -1.717 1.00 1.00 C ATOM 281 O LEU A 447 35.189 7.496 -2.431 1.00 1.00 O ATOM 282 CB LEU A 447 33.515 10.297 -2.758 1.00 1.00 C ATOM 283 CG LEU A 447 32.154 10.757 -3.293 1.00 1.00 C ATOM 284 CD1 LEU A 447 32.299 12.155 -3.890 1.00 1.00 C ATOM 285 CD2 LEU A 447 31.650 9.793 -4.378 1.00 1.00 C ATOM 0 H LEU A 447 32.411 10.191 -0.558 1.00 1.00 H new ATOM 0 HA LEU A 447 32.786 8.274 -2.590 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.935 11.061 -2.104 1.00 1.00 H new ATOM 0 HB3 LEU A 447 34.214 10.164 -3.584 1.00 1.00 H new ATOM 0 HG LEU A 447 31.436 10.770 -2.473 1.00 1.00 H new ATOM 0 HD11 LEU A 447 31.335 12.489 -4.273 1.00 1.00 H new ATOM 0 HD12 LEU A 447 32.643 12.846 -3.120 1.00 1.00 H new ATOM 0 HD13 LEU A 447 33.023 12.130 -4.704 1.00 1.00 H new ATOM 0 HD21 LEU A 447 30.683 10.134 -4.747 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.364 9.767 -5.201 1.00 1.00 H new ATOM 0 HD23 LEU A 447 31.545 8.793 -3.956 1.00 1.00 H new ATOM 297 N ILE A 448 35.399 8.903 -0.685 1.00 1.00 N ATOM 298 CA ILE A 448 36.736 8.442 -0.326 1.00 1.00 C ATOM 299 C ILE A 448 36.711 6.972 0.071 1.00 1.00 C ATOM 300 O ILE A 448 37.585 6.195 -0.314 1.00 1.00 O ATOM 301 CB ILE A 448 37.279 9.278 0.838 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.537 10.710 0.360 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.588 8.666 1.340 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.807 11.612 1.566 1.00 1.00 C ATOM 0 H ILE A 448 35.032 9.639 -0.082 1.00 1.00 H new ATOM 0 HA ILE A 448 37.385 8.558 -1.194 1.00 1.00 H new ATOM 0 HB ILE A 448 36.549 9.290 1.648 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.389 10.729 -0.320 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.676 11.079 -0.197 1.00 1.00 H new ATOM 0 HG21 ILE A 448 38.974 9.261 2.168 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.406 7.646 1.680 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.318 8.654 0.531 1.00 1.00 H new ATOM 0 HD11 ILE A 448 37.990 12.631 1.225 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.942 11.602 2.229 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.681 11.247 2.105 1.00 1.00 H new ATOM 316 N VAL A 449 35.703 6.607 0.849 1.00 1.00 N ATOM 317 CA VAL A 449 35.562 5.233 1.309 1.00 1.00 C ATOM 318 C VAL A 449 35.394 4.290 0.121 1.00 1.00 C ATOM 319 O VAL A 449 36.014 3.228 0.075 1.00 1.00 O ATOM 320 CB VAL A 449 34.354 5.110 2.242 1.00 1.00 C ATOM 321 CG1 VAL A 449 34.088 3.635 2.549 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.643 5.860 3.544 1.00 1.00 C ATOM 0 H VAL A 449 34.973 7.240 1.174 1.00 1.00 H new ATOM 0 HA VAL A 449 36.464 4.957 1.855 1.00 1.00 H new ATOM 0 HB VAL A 449 33.476 5.540 1.759 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.228 3.551 3.213 1.00 1.00 H new ATOM 0 HG12 VAL A 449 33.883 3.101 1.621 1.00 1.00 H new ATOM 0 HG13 VAL A 449 34.963 3.200 3.032 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.785 5.775 4.211 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.521 5.429 4.025 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.829 6.911 3.325 1.00 1.00 H new ATOM 332 N ILE A 450 34.563 4.672 -0.840 1.00 1.00 N ATOM 333 CA ILE A 450 34.333 3.840 -2.016 1.00 1.00 C ATOM 334 C ILE A 450 35.621 3.665 -2.824 1.00 1.00 C ATOM 335 O ILE A 450 35.924 2.559 -3.268 1.00 1.00 O ATOM 336 CB ILE A 450 33.260 4.478 -2.901 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.910 4.417 -2.182 1.00 1.00 C ATOM 338 CG2 ILE A 450 33.165 3.719 -4.228 1.00 1.00 C ATOM 339 CD1 ILE A 450 30.885 5.279 -2.926 1.00 1.00 C ATOM 0 H ILE A 450 34.039 5.547 -0.830 1.00 1.00 H new ATOM 0 HA ILE A 450 33.998 2.859 -1.679 1.00 1.00 H new ATOM 0 HB ILE A 450 33.525 5.517 -3.099 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.562 3.385 -2.130 1.00 1.00 H new ATOM 0 HG13 ILE A 450 32.018 4.769 -1.156 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.400 4.177 -4.855 1.00 1.00 H new ATOM 0 HG22 ILE A 450 34.126 3.760 -4.740 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.901 2.679 -4.034 1.00 1.00 H new ATOM 0 HD11 ILE A 450 29.926 5.231 -2.410 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.231 6.312 -2.955 1.00 1.00 H new ATOM 0 HD13 ILE A 450 30.767 4.907 -3.944 1.00 1.00 H new ATOM 351 N PHE A 451 36.374 4.746 -3.017 1.00 1.00 N ATOM 352 CA PHE A 451 37.610 4.611 -3.789 1.00 1.00 C ATOM 353 C PHE A 451 38.556 3.632 -3.106 1.00 1.00 C ATOM 354 O PHE A 451 39.108 2.737 -3.748 1.00 1.00 O ATOM 355 CB PHE A 451 38.319 5.958 -3.960 1.00 1.00 C ATOM 356 CG PHE A 451 37.575 6.820 -4.958 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.476 6.416 -6.297 1.00 1.00 C ATOM 358 CD2 PHE A 451 36.988 8.026 -4.548 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.795 7.214 -7.223 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.307 8.824 -5.478 1.00 1.00 C ATOM 361 CZ PHE A 451 36.210 8.417 -6.813 1.00 1.00 C ATOM 0 H PHE A 451 36.167 5.682 -2.670 1.00 1.00 H new ATOM 0 HA PHE A 451 37.337 4.236 -4.775 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.378 6.470 -3.000 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.342 5.798 -4.299 1.00 1.00 H new ATOM 0 HD1 PHE A 451 37.926 5.487 -6.614 1.00 1.00 H new ATOM 0 HD2 PHE A 451 37.061 8.340 -3.517 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.721 6.901 -8.254 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.857 9.754 -5.164 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.683 9.032 -7.528 1.00 1.00 H new ATOM 371 N LEU A 452 38.719 3.791 -1.798 1.00 1.00 N ATOM 372 CA LEU A 452 39.576 2.910 -1.010 1.00 1.00 C ATOM 373 C LEU A 452 39.016 1.489 -1.002 1.00 1.00 C ATOM 374 O LEU A 452 39.770 0.519 -1.069 1.00 1.00 O ATOM 375 CB LEU A 452 39.690 3.422 0.433 1.00 1.00 C ATOM 376 CG LEU A 452 40.484 4.736 0.460 1.00 1.00 C ATOM 377 CD1 LEU A 452 40.396 5.356 1.859 1.00 1.00 C ATOM 378 CD2 LEU A 452 41.956 4.484 0.102 1.00 1.00 C ATOM 0 H LEU A 452 38.266 4.527 -1.256 1.00 1.00 H new ATOM 0 HA LEU A 452 40.566 2.903 -1.466 1.00 1.00 H new ATOM 0 HB2 LEU A 452 38.696 3.579 0.852 1.00 1.00 H new ATOM 0 HB3 LEU A 452 40.184 2.676 1.055 1.00 1.00 H new ATOM 0 HG LEU A 452 40.058 5.419 -0.275 1.00 1.00 H new ATOM 0 HD11 LEU A 452 40.959 6.289 1.880 1.00 1.00 H new ATOM 0 HD12 LEU A 452 39.353 5.557 2.103 1.00 1.00 H new ATOM 0 HD13 LEU A 452 40.813 4.664 2.591 1.00 1.00 H new ATOM 0 HD21 LEU A 452 42.503 5.427 0.126 1.00 1.00 H new ATOM 0 HD22 LEU A 452 42.393 3.793 0.823 1.00 1.00 H new ATOM 0 HD23 LEU A 452 42.019 4.054 -0.898 1.00 1.00 H new ATOM 390 N THR A 453 37.693 1.378 -0.902 1.00 1.00 N ATOM 391 CA THR A 453 37.049 0.065 -0.865 1.00 1.00 C ATOM 392 C THR A 453 37.307 -0.723 -2.158 1.00 1.00 C ATOM 393 O THR A 453 37.636 -1.908 -2.116 1.00 1.00 O ATOM 394 CB THR A 453 35.540 0.217 -0.638 1.00 1.00 C ATOM 395 OG1 THR A 453 35.311 0.830 0.623 1.00 1.00 O ATOM 396 CG2 THR A 453 34.880 -1.163 -0.657 1.00 1.00 C ATOM 0 H THR A 453 37.052 2.170 -0.846 1.00 1.00 H new ATOM 0 HA THR A 453 37.483 -0.493 -0.035 1.00 1.00 H new ATOM 0 HB THR A 453 35.115 0.836 -1.428 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.703 1.728 0.626 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.807 -1.056 -0.496 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.056 -1.637 -1.623 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.306 -1.781 0.134 1.00 1.00 H new ATOM 404 N ILE A 454 37.150 -0.054 -3.298 1.00 1.00 N ATOM 405 CA ILE A 454 37.365 -0.668 -4.610 1.00 1.00 C ATOM 406 C ILE A 454 38.838 -1.032 -4.798 1.00 1.00 C ATOM 407 O ILE A 454 39.194 -2.049 -5.404 1.00 1.00 O ATOM 408 CB ILE A 454 36.931 0.286 -5.707 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.421 0.459 -5.602 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.309 -0.295 -7.080 1.00 1.00 C ATOM 411 CD1 ILE A 454 34.961 1.606 -6.498 1.00 1.00 C ATOM 0 H ILE A 454 36.871 0.926 -3.341 1.00 1.00 H new ATOM 0 HA ILE A 454 36.769 -1.579 -4.666 1.00 1.00 H new ATOM 0 HB ILE A 454 37.427 1.250 -5.598 1.00 1.00 H new ATOM 0 HG12 ILE A 454 34.920 -0.464 -5.894 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.141 0.660 -4.568 1.00 1.00 H new ATOM 0 HG21 ILE A 454 36.996 0.393 -7.865 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.389 -0.436 -7.131 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.811 -1.255 -7.219 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.880 1.721 -6.416 1.00 1.00 H new ATOM 0 HD12 ILE A 454 35.449 2.529 -6.186 1.00 1.00 H new ATOM 0 HD13 ILE A 454 35.225 1.388 -7.533 1.00 1.00 H new ATOM 423 N ALA A 455 39.687 -0.130 -4.346 1.00 1.00 N ATOM 424 CA ALA A 455 41.127 -0.336 -4.518 1.00 1.00 C ATOM 425 C ALA A 455 41.577 -1.573 -3.771 1.00 1.00 C ATOM 426 O ALA A 455 42.344 -2.380 -4.295 1.00 1.00 O ATOM 427 CB ALA A 455 41.936 0.861 -4.014 1.00 1.00 C ATOM 0 H ALA A 455 39.424 0.732 -3.869 1.00 1.00 H new ATOM 0 HA ALA A 455 41.305 -0.456 -5.587 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.999 0.669 -4.159 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.649 1.754 -4.570 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.737 1.014 -2.953 1.00 1.00 H new ATOM 433 N VAL A 456 41.102 -1.719 -2.547 1.00 1.00 N ATOM 434 CA VAL A 456 41.482 -2.862 -1.743 1.00 1.00 C ATOM 435 C VAL A 456 40.984 -4.168 -2.360 1.00 1.00 C ATOM 436 O VAL A 456 41.731 -5.145 -2.421 1.00 1.00 O ATOM 437 CB VAL A 456 40.937 -2.721 -0.326 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.189 -4.029 0.415 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.659 -1.575 0.400 1.00 1.00 C ATOM 0 H VAL A 456 40.460 -1.068 -2.094 1.00 1.00 H new ATOM 0 HA VAL A 456 42.571 -2.893 -1.709 1.00 1.00 H new ATOM 0 HB VAL A 456 39.870 -2.501 -0.357 1.00 1.00 H new ATOM 0 HG11 VAL A 456 40.806 -3.950 1.433 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.681 -4.843 -0.102 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.260 -4.230 0.445 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.265 -1.480 1.412 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.727 -1.789 0.445 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.498 -0.643 -0.141 1.00 1.00 H new ATOM 449 N LEU A 457 39.735 -4.206 -2.815 1.00 1.00 N ATOM 450 CA LEU A 457 39.215 -5.438 -3.407 1.00 1.00 C ATOM 451 C LEU A 457 39.992 -5.810 -4.671 1.00 1.00 C ATOM 452 O LEU A 457 40.338 -6.973 -4.887 1.00 1.00 O ATOM 453 CB LEU A 457 37.735 -5.266 -3.750 1.00 1.00 C ATOM 454 CG LEU A 457 36.925 -5.154 -2.453 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.489 -4.742 -2.776 1.00 1.00 C ATOM 456 CD2 LEU A 457 36.918 -6.495 -1.706 1.00 1.00 C ATOM 0 H LEU A 457 39.080 -3.425 -2.788 1.00 1.00 H new ATOM 0 HA LEU A 457 39.333 -6.240 -2.679 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.592 -4.374 -4.360 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.385 -6.114 -4.339 1.00 1.00 H new ATOM 0 HG LEU A 457 37.388 -4.400 -1.817 1.00 1.00 H new ATOM 0 HD11 LEU A 457 34.916 -4.663 -1.852 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.493 -3.777 -3.284 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.032 -5.491 -3.423 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.339 -6.397 -0.788 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.469 -7.261 -2.338 1.00 1.00 H new ATOM 0 HD23 LEU A 457 37.941 -6.780 -1.461 1.00 1.00 H new ATOM 468 N LEU A 458 40.267 -4.804 -5.499 1.00 1.00 N ATOM 469 CA LEU A 458 41.007 -5.012 -6.739 1.00 1.00 C ATOM 470 C LEU A 458 42.428 -5.482 -6.461 1.00 1.00 C ATOM 471 O LEU A 458 42.958 -6.340 -7.171 1.00 1.00 O ATOM 472 CB LEU A 458 41.044 -3.721 -7.562 1.00 1.00 C ATOM 473 CG LEU A 458 39.644 -3.411 -8.104 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.644 -2.024 -8.751 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.229 -4.462 -9.144 1.00 1.00 C ATOM 0 H LEU A 458 39.988 -3.837 -5.332 1.00 1.00 H new ATOM 0 HA LEU A 458 40.491 -5.787 -7.306 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.396 -2.895 -6.944 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.749 -3.825 -8.387 1.00 1.00 H new ATOM 0 HG LEU A 458 38.933 -3.433 -7.278 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.649 -1.802 -9.137 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.920 -1.276 -8.008 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.363 -2.004 -9.570 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.233 -4.229 -9.520 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.939 -4.456 -9.971 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.220 -5.449 -8.681 1.00 1.00 H new ATOM 487 N ALA A 459 43.058 -4.899 -5.450 1.00 1.00 N ATOM 488 CA ALA A 459 44.430 -5.252 -5.117 1.00 1.00 C ATOM 489 C ALA A 459 44.554 -6.724 -4.742 1.00 1.00 C ATOM 490 O ALA A 459 45.502 -7.405 -5.131 1.00 1.00 O ATOM 491 CB ALA A 459 44.913 -4.392 -3.951 1.00 1.00 C ATOM 0 H ALA A 459 42.644 -4.185 -4.851 1.00 1.00 H new ATOM 0 HA ALA A 459 45.045 -5.071 -5.998 1.00 1.00 H new ATOM 0 HB1 ALA A 459 45.941 -4.658 -3.704 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.868 -3.340 -4.232 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.275 -4.563 -3.084 1.00 1.00 H new ATOM 497 N LEU A 460 43.595 -7.198 -3.955 1.00 1.00 N ATOM 498 CA LEU A 460 43.628 -8.584 -3.504 1.00 1.00 C ATOM 499 C LEU A 460 43.550 -9.543 -4.687 1.00 1.00 C ATOM 500 O LEU A 460 44.300 -10.516 -4.748 1.00 1.00 O ATOM 501 CB LEU A 460 42.456 -8.854 -2.554 1.00 1.00 C ATOM 502 CG LEU A 460 42.673 -8.093 -1.240 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.408 -8.177 -0.384 1.00 1.00 C ATOM 504 CD2 LEU A 460 43.853 -8.693 -0.465 1.00 1.00 C ATOM 0 H LEU A 460 42.799 -6.655 -3.621 1.00 1.00 H new ATOM 0 HA LEU A 460 44.570 -8.748 -2.981 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.520 -8.541 -3.017 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.373 -9.923 -2.357 1.00 1.00 H new ATOM 0 HG LEU A 460 42.893 -7.051 -1.470 1.00 1.00 H new ATOM 0 HD11 LEU A 460 41.564 -7.636 0.549 1.00 1.00 H new ATOM 0 HD12 LEU A 460 40.572 -7.734 -0.925 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.185 -9.221 -0.165 1.00 1.00 H new ATOM 0 HD21 LEU A 460 43.995 -8.143 0.465 1.00 1.00 H new ATOM 0 HD22 LEU A 460 43.646 -9.739 -0.240 1.00 1.00 H new ATOM 0 HD23 LEU A 460 44.758 -8.624 -1.069 1.00 1.00 H new ATOM 516 N ARG A 461 42.664 -9.261 -5.635 1.00 1.00 N ATOM 517 CA ARG A 461 42.533 -10.111 -6.814 1.00 1.00 C ATOM 518 C ARG A 461 43.824 -10.056 -7.640 1.00 1.00 C ATOM 519 O ARG A 461 44.364 -11.085 -8.046 1.00 1.00 O ATOM 520 CB ARG A 461 41.346 -9.611 -7.658 1.00 1.00 C ATOM 521 CG ARG A 461 40.653 -10.763 -8.407 1.00 1.00 C ATOM 522 CD ARG A 461 41.529 -11.269 -9.555 1.00 1.00 C ATOM 523 NE ARG A 461 40.833 -12.326 -10.285 1.00 1.00 N ATOM 524 CZ ARG A 461 41.035 -13.615 -10.015 1.00 1.00 C ATOM 525 NH1 ARG A 461 41.838 -13.974 -9.049 1.00 1.00 N ATOM 526 NH2 ARG A 461 40.415 -14.528 -10.711 1.00 1.00 N ATOM 0 H ARG A 461 42.032 -8.461 -5.613 1.00 1.00 H new ATOM 0 HA ARG A 461 42.357 -11.143 -6.509 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.625 -9.112 -7.011 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.697 -8.870 -8.376 1.00 1.00 H new ATOM 0 HG2 ARG A 461 40.445 -11.579 -7.715 1.00 1.00 H new ATOM 0 HG3 ARG A 461 39.694 -10.424 -8.798 1.00 1.00 H new ATOM 0 HD2 ARG A 461 41.769 -10.447 -10.230 1.00 1.00 H new ATOM 0 HD3 ARG A 461 42.473 -11.647 -9.164 1.00 1.00 H new ATOM 0 HE ARG A 461 40.175 -12.070 -11.021 1.00 1.00 H new ATOM 0 HH11 ARG A 461 42.317 -13.265 -8.494 1.00 1.00 H new ATOM 0 HH12 ARG A 461 41.986 -14.963 -8.850 1.00 1.00 H new ATOM 0 HH21 ARG A 461 39.778 -14.254 -11.459 1.00 1.00 H new ATOM 0 HH22 ARG A 461 40.567 -15.516 -10.507 1.00 1.00 H new ATOM 540 N PHE A 462 44.316 -8.836 -7.860 1.00 1.00 N ATOM 541 CA PHE A 462 45.543 -8.603 -8.621 1.00 1.00 C ATOM 542 C PHE A 462 46.741 -9.245 -7.944 1.00 1.00 C ATOM 543 O PHE A 462 47.548 -9.902 -8.590 1.00 1.00 O ATOM 544 CB PHE A 462 45.782 -7.097 -8.768 1.00 1.00 C ATOM 545 CG PHE A 462 47.044 -6.860 -9.562 1.00 1.00 C ATOM 546 CD1 PHE A 462 47.050 -7.068 -10.947 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.210 -6.431 -8.914 1.00 1.00 C ATOM 548 CE1 PHE A 462 48.220 -6.848 -11.683 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.381 -6.212 -9.651 1.00 1.00 C ATOM 550 CZ PHE A 462 49.385 -6.420 -11.035 1.00 1.00 C ATOM 0 H PHE A 462 43.875 -7.983 -7.516 1.00 1.00 H new ATOM 0 HA PHE A 462 45.423 -9.056 -9.605 1.00 1.00 H new ATOM 0 HB2 PHE A 462 44.933 -6.631 -9.268 1.00 1.00 H new ATOM 0 HB3 PHE A 462 45.867 -6.634 -7.785 1.00 1.00 H new ATOM 0 HD1 PHE A 462 46.152 -7.398 -11.447 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.206 -6.269 -7.846 1.00 1.00 H new ATOM 0 HE1 PHE A 462 48.224 -7.008 -12.751 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.280 -5.883 -9.151 1.00 1.00 H new ATOM 0 HZ PHE A 462 50.287 -6.250 -11.604 1.00 1.00 H new ATOM 560 N CYS A 463 46.849 -9.062 -6.639 1.00 1.00 N ATOM 561 CA CYS A 463 47.941 -9.634 -5.875 1.00 1.00 C ATOM 562 C CYS A 463 47.669 -11.103 -5.595 1.00 1.00 C ATOM 563 O CYS A 463 48.581 -11.865 -5.282 1.00 1.00 O ATOM 564 CB CYS A 463 48.106 -8.871 -4.560 1.00 1.00 C ATOM 565 SG CYS A 463 47.108 -9.661 -3.276 1.00 1.00 S ATOM 0 H CYS A 463 46.188 -8.518 -6.085 1.00 1.00 H new ATOM 0 HA CYS A 463 48.862 -9.552 -6.453 1.00 1.00 H new ATOM 0 HB2 CYS A 463 49.155 -8.858 -4.264 1.00 1.00 H new ATOM 0 HB3 CYS A 463 47.798 -7.833 -4.688 1.00 1.00 H new ATOM 0 HG CYS A 463 45.985 -10.069 -3.789 1.00 1.00 H new ATOM 571 N GLY A 464 46.403 -11.490 -5.704 1.00 1.00 N ATOM 572 CA GLY A 464 46.029 -12.874 -5.448 1.00 1.00 C ATOM 573 C GLY A 464 46.656 -13.821 -6.467 1.00 1.00 C ATOM 574 O GLY A 464 47.260 -14.827 -6.095 1.00 1.00 O ATOM 0 H GLY A 464 45.631 -10.876 -5.963 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.345 -13.157 -4.444 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.944 -12.970 -5.480 1.00 1.00 H new ATOM 578 N ILE A 465 46.506 -13.505 -7.750 1.00 1.00 N ATOM 579 CA ILE A 465 47.065 -14.352 -8.802 1.00 1.00 C ATOM 580 C ILE A 465 48.592 -14.328 -8.768 1.00 1.00 C ATOM 581 O ILE A 465 49.238 -15.362 -8.934 1.00 1.00 O ATOM 582 CB ILE A 465 46.570 -13.891 -10.176 1.00 1.00 C ATOM 583 CG1 ILE A 465 46.946 -14.931 -11.235 1.00 1.00 C ATOM 584 CG2 ILE A 465 47.217 -12.555 -10.532 1.00 1.00 C ATOM 585 CD1 ILE A 465 46.221 -14.610 -12.543 1.00 1.00 C ATOM 0 H ILE A 465 46.009 -12.680 -8.085 1.00 1.00 H new ATOM 0 HA ILE A 465 46.730 -15.374 -8.625 1.00 1.00 H new ATOM 0 HB ILE A 465 45.486 -13.776 -10.146 1.00 1.00 H new ATOM 0 HG12 ILE A 465 48.024 -14.930 -11.394 1.00 1.00 H new ATOM 0 HG13 ILE A 465 46.675 -15.930 -10.892 1.00 1.00 H new ATOM 0 HG21 ILE A 465 46.863 -12.229 -11.510 1.00 1.00 H new ATOM 0 HG22 ILE A 465 46.950 -11.810 -9.782 1.00 1.00 H new ATOM 0 HG23 ILE A 465 48.301 -12.671 -10.558 1.00 1.00 H new ATOM 0 HD11 ILE A 465 46.488 -15.350 -13.298 1.00 1.00 H new ATOM 0 HD12 ILE A 465 45.144 -14.633 -12.377 1.00 1.00 H new ATOM 0 HD13 ILE A 465 46.514 -13.618 -12.887 1.00 1.00 H new