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 71:sc= 0.433 USER MOD Single : A 463 CYS SG : rot 77:sc= 0.543 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.569 13.237 3.008 1.00 1.00 N ATOM 210 CA TRP A 443 28.404 12.192 2.003 1.00 1.00 C ATOM 211 C TRP A 443 29.601 12.143 1.059 1.00 1.00 C ATOM 212 O TRP A 443 29.972 11.078 0.577 1.00 1.00 O ATOM 213 CB TRP A 443 27.102 12.389 1.215 1.00 1.00 C ATOM 214 CG TRP A 443 27.062 13.747 0.588 1.00 1.00 C ATOM 215 CD1 TRP A 443 26.480 14.839 1.134 1.00 1.00 C ATOM 216 CD2 TRP A 443 27.585 14.166 -0.705 1.00 1.00 C ATOM 217 NE1 TRP A 443 26.628 15.906 0.266 1.00 1.00 N ATOM 218 CE2 TRP A 443 27.304 15.541 -0.882 1.00 1.00 C ATOM 219 CE3 TRP A 443 28.279 13.493 -1.727 1.00 1.00 C ATOM 220 CZ2 TRP A 443 27.695 16.225 -2.034 1.00 1.00 C ATOM 221 CZ3 TRP A 443 28.673 14.177 -2.888 1.00 1.00 C ATOM 222 CH2 TRP A 443 28.382 15.541 -3.041 1.00 1.00 C ATOM 0 HA TRP A 443 28.346 11.237 2.525 1.00 1.00 H new ATOM 0 HB2 TRP A 443 27.019 11.624 0.443 1.00 1.00 H new ATOM 0 HB3 TRP A 443 26.247 12.265 1.879 1.00 1.00 H new ATOM 0 HD1 TRP A 443 25.981 14.873 2.091 1.00 1.00 H new ATOM 0 HE1 TRP A 443 26.281 16.847 0.451 1.00 1.00 H new ATOM 0 HE3 TRP A 443 28.510 12.444 -1.618 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 27.468 17.275 -2.147 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 29.203 13.650 -3.668 1.00 1.00 H new ATOM 0 HH2 TRP A 443 28.689 16.062 -3.936 1.00 1.00 H new ATOM 233 N VAL A 444 30.217 13.289 0.807 1.00 1.00 N ATOM 234 CA VAL A 444 31.380 13.331 -0.072 1.00 1.00 C ATOM 235 C VAL A 444 32.512 12.489 0.509 1.00 1.00 C ATOM 236 O VAL A 444 33.179 11.751 -0.212 1.00 1.00 O ATOM 237 CB VAL A 444 31.864 14.769 -0.267 1.00 1.00 C ATOM 238 CG1 VAL A 444 33.261 14.756 -0.892 1.00 1.00 C ATOM 239 CG2 VAL A 444 30.910 15.500 -1.209 1.00 1.00 C ATOM 0 H VAL A 444 29.937 14.191 1.192 1.00 1.00 H new ATOM 0 HA VAL A 444 31.085 12.925 -1.040 1.00 1.00 H new ATOM 0 HB VAL A 444 31.894 15.274 0.698 1.00 1.00 H new ATOM 0 HG11 VAL A 444 33.607 15.780 -1.031 1.00 1.00 H new ATOM 0 HG12 VAL A 444 33.950 14.227 -0.233 1.00 1.00 H new ATOM 0 HG13 VAL A 444 33.223 14.251 -1.857 1.00 1.00 H new ATOM 0 HG21 VAL A 444 31.252 16.525 -1.350 1.00 1.00 H new ATOM 0 HG22 VAL A 444 30.887 14.989 -2.172 1.00 1.00 H new ATOM 0 HG23 VAL A 444 29.909 15.508 -0.779 1.00 1.00 H new ATOM 249 N LEU A 445 32.731 12.617 1.812 1.00 1.00 N ATOM 250 CA LEU A 445 33.799 11.874 2.471 1.00 1.00 C ATOM 251 C LEU A 445 33.571 10.367 2.365 1.00 1.00 C ATOM 252 O LEU A 445 34.511 9.599 2.154 1.00 1.00 O ATOM 253 CB LEU A 445 33.878 12.276 3.946 1.00 1.00 C ATOM 254 CG LEU A 445 34.384 13.718 4.057 1.00 1.00 C ATOM 255 CD1 LEU A 445 34.241 14.204 5.500 1.00 1.00 C ATOM 256 CD2 LEU A 445 35.855 13.800 3.633 1.00 1.00 C ATOM 0 H LEU A 445 32.189 13.222 2.429 1.00 1.00 H new ATOM 0 HA LEU A 445 34.737 12.116 1.971 1.00 1.00 H new ATOM 0 HB2 LEU A 445 32.896 12.187 4.411 1.00 1.00 H new ATOM 0 HB3 LEU A 445 34.547 11.603 4.482 1.00 1.00 H new ATOM 0 HG LEU A 445 33.790 14.350 3.397 1.00 1.00 H new ATOM 0 HD11 LEU A 445 34.602 15.230 5.576 1.00 1.00 H new ATOM 0 HD12 LEU A 445 33.192 14.165 5.795 1.00 1.00 H new ATOM 0 HD13 LEU A 445 34.827 13.564 6.159 1.00 1.00 H new ATOM 0 HD21 LEU A 445 36.201 14.830 3.717 1.00 1.00 H new ATOM 0 HD22 LEU A 445 36.456 13.161 4.280 1.00 1.00 H new ATOM 0 HD23 LEU A 445 35.955 13.467 2.600 1.00 1.00 H new ATOM 268 N ALA A 446 32.320 9.952 2.544 1.00 1.00 N ATOM 269 CA ALA A 446 31.972 8.530 2.499 1.00 1.00 C ATOM 270 C ALA A 446 32.254 7.915 1.132 1.00 1.00 C ATOM 271 O ALA A 446 32.736 6.787 1.022 1.00 1.00 O ATOM 272 CB ALA A 446 30.494 8.342 2.829 1.00 1.00 C ATOM 0 H ALA A 446 31.532 10.575 2.721 1.00 1.00 H new ATOM 0 HA ALA A 446 32.593 8.024 3.238 1.00 1.00 H new ATOM 0 HB1 ALA A 446 30.245 7.281 2.793 1.00 1.00 H new ATOM 0 HB2 ALA A 446 30.292 8.728 3.828 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.887 8.882 2.102 1.00 1.00 H new ATOM 278 N LEU A 447 31.936 8.680 0.096 1.00 1.00 N ATOM 279 CA LEU A 447 32.140 8.238 -1.281 1.00 1.00 C ATOM 280 C LEU A 447 33.624 8.044 -1.589 1.00 1.00 C ATOM 281 O LEU A 447 34.005 7.111 -2.296 1.00 1.00 O ATOM 282 CB LEU A 447 31.522 9.245 -2.268 1.00 1.00 C ATOM 283 CG LEU A 447 30.036 8.923 -2.557 1.00 1.00 C ATOM 284 CD1 LEU A 447 29.937 7.772 -3.564 1.00 1.00 C ATOM 285 CD2 LEU A 447 29.295 8.523 -1.278 1.00 1.00 C ATOM 0 H LEU A 447 31.534 9.614 0.182 1.00 1.00 H new ATOM 0 HA LEU A 447 31.641 7.276 -1.397 1.00 1.00 H new ATOM 0 HB2 LEU A 447 31.604 10.252 -1.859 1.00 1.00 H new ATOM 0 HB3 LEU A 447 32.085 9.233 -3.201 1.00 1.00 H new ATOM 0 HG LEU A 447 29.576 9.823 -2.965 1.00 1.00 H new ATOM 0 HD11 LEU A 447 28.888 7.551 -3.762 1.00 1.00 H new ATOM 0 HD12 LEU A 447 30.430 8.058 -4.493 1.00 1.00 H new ATOM 0 HD13 LEU A 447 30.423 6.887 -3.154 1.00 1.00 H new ATOM 0 HD21 LEU A 447 28.254 8.303 -1.514 1.00 1.00 H new ATOM 0 HD22 LEU A 447 29.764 7.638 -0.847 1.00 1.00 H new ATOM 0 HD23 LEU A 447 29.339 9.342 -0.561 1.00 1.00 H new ATOM 297 N ILE A 448 34.452 8.949 -1.063 1.00 1.00 N ATOM 298 CA ILE A 448 35.898 8.912 -1.296 1.00 1.00 C ATOM 299 C ILE A 448 36.508 7.630 -0.746 1.00 1.00 C ATOM 300 O ILE A 448 37.354 7.012 -1.394 1.00 1.00 O ATOM 301 CB ILE A 448 36.576 10.118 -0.645 1.00 1.00 C ATOM 302 CG1 ILE A 448 36.165 11.392 -1.379 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.097 9.954 -0.724 1.00 1.00 C ATOM 304 CD1 ILE A 448 36.618 12.600 -0.567 1.00 1.00 C ATOM 0 H ILE A 448 34.144 9.720 -0.470 1.00 1.00 H new ATOM 0 HA ILE A 448 36.061 8.944 -2.373 1.00 1.00 H new ATOM 0 HB ILE A 448 36.271 10.185 0.399 1.00 1.00 H new ATOM 0 HG12 ILE A 448 36.614 11.416 -2.372 1.00 1.00 H new ATOM 0 HG13 ILE A 448 35.084 11.415 -1.517 1.00 1.00 H new ATOM 0 HG21 ILE A 448 38.580 10.814 -0.260 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.393 9.045 -0.200 1.00 1.00 H new ATOM 0 HG23 ILE A 448 38.402 9.886 -1.768 1.00 1.00 H new ATOM 0 HD11 ILE A 448 36.329 13.515 -1.084 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.148 12.574 0.416 1.00 1.00 H new ATOM 0 HD13 ILE A 448 37.702 12.575 -0.452 1.00 1.00 H new ATOM 316 N VAL A 449 36.078 7.241 0.450 1.00 1.00 N ATOM 317 CA VAL A 449 36.575 6.028 1.091 1.00 1.00 C ATOM 318 C VAL A 449 36.195 4.789 0.274 1.00 1.00 C ATOM 319 O VAL A 449 36.986 3.848 0.134 1.00 1.00 O ATOM 320 CB VAL A 449 36.001 5.915 2.506 1.00 1.00 C ATOM 321 CG1 VAL A 449 36.350 4.551 3.094 1.00 1.00 C ATOM 322 CG2 VAL A 449 36.615 6.999 3.389 1.00 1.00 C ATOM 0 H VAL A 449 35.384 7.750 0.997 1.00 1.00 H new ATOM 0 HA VAL A 449 37.662 6.086 1.146 1.00 1.00 H new ATOM 0 HB VAL A 449 34.918 6.034 2.463 1.00 1.00 H new ATOM 0 HG11 VAL A 449 35.940 4.473 4.101 1.00 1.00 H new ATOM 0 HG12 VAL A 449 35.926 3.766 2.468 1.00 1.00 H new ATOM 0 HG13 VAL A 449 37.433 4.438 3.133 1.00 1.00 H new ATOM 0 HG21 VAL A 449 36.208 6.921 4.397 1.00 1.00 H new ATOM 0 HG22 VAL A 449 37.697 6.871 3.423 1.00 1.00 H new ATOM 0 HG23 VAL A 449 36.379 7.980 2.978 1.00 1.00 H new ATOM 332 N ILE A 450 34.970 4.772 -0.233 1.00 1.00 N ATOM 333 CA ILE A 450 34.494 3.627 -1.014 1.00 1.00 C ATOM 334 C ILE A 450 35.331 3.470 -2.301 1.00 1.00 C ATOM 335 O ILE A 450 35.762 2.357 -2.636 1.00 1.00 O ATOM 336 CB ILE A 450 33.018 3.819 -1.393 1.00 1.00 C ATOM 337 CG1 ILE A 450 32.153 3.789 -0.126 1.00 1.00 C ATOM 338 CG2 ILE A 450 32.585 2.686 -2.334 1.00 1.00 C ATOM 339 CD1 ILE A 450 30.725 4.249 -0.449 1.00 1.00 C ATOM 0 H ILE A 450 34.291 5.525 -0.123 1.00 1.00 H new ATOM 0 HA ILE A 450 34.599 2.730 -0.403 1.00 1.00 H new ATOM 0 HB ILE A 450 32.893 4.779 -1.893 1.00 1.00 H new ATOM 0 HG12 ILE A 450 32.134 2.780 0.286 1.00 1.00 H new ATOM 0 HG13 ILE A 450 32.588 4.436 0.636 1.00 1.00 H new ATOM 0 HG21 ILE A 450 31.538 2.819 -2.605 1.00 1.00 H new ATOM 0 HG22 ILE A 450 33.199 2.707 -3.235 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.711 1.727 -1.831 1.00 1.00 H new ATOM 0 HD11 ILE A 450 30.121 4.223 0.458 1.00 1.00 H new ATOM 0 HD12 ILE A 450 30.750 5.266 -0.840 1.00 1.00 H new ATOM 0 HD13 ILE A 450 30.289 3.584 -1.195 1.00 1.00 H new ATOM 351 N PHE A 451 35.600 4.551 -3.009 1.00 1.00 N ATOM 352 CA PHE A 451 36.414 4.403 -4.230 1.00 1.00 C ATOM 353 C PHE A 451 37.762 3.766 -3.878 1.00 1.00 C ATOM 354 O PHE A 451 38.228 2.829 -4.534 1.00 1.00 O ATOM 355 CB PHE A 451 36.667 5.759 -4.922 1.00 1.00 C ATOM 356 CG PHE A 451 35.396 6.233 -5.577 1.00 1.00 C ATOM 357 CD1 PHE A 451 34.885 5.552 -6.689 1.00 1.00 C ATOM 358 CD2 PHE A 451 34.717 7.340 -5.062 1.00 1.00 C ATOM 359 CE1 PHE A 451 33.695 5.982 -7.288 1.00 1.00 C ATOM 360 CE2 PHE A 451 33.526 7.769 -5.657 1.00 1.00 C ATOM 361 CZ PHE A 451 33.014 7.089 -6.770 1.00 1.00 C ATOM 0 H PHE A 451 35.293 5.498 -2.788 1.00 1.00 H new ATOM 0 HA PHE A 451 35.858 3.767 -4.918 1.00 1.00 H new ATOM 0 HB2 PHE A 451 37.009 6.493 -4.193 1.00 1.00 H new ATOM 0 HB3 PHE A 451 37.457 5.658 -5.667 1.00 1.00 H new ATOM 0 HD1 PHE A 451 35.409 4.695 -7.085 1.00 1.00 H new ATOM 0 HD2 PHE A 451 35.112 7.865 -4.204 1.00 1.00 H new ATOM 0 HE1 PHE A 451 33.303 5.460 -8.149 1.00 1.00 H new ATOM 0 HE2 PHE A 451 33.001 8.625 -5.258 1.00 1.00 H new ATOM 0 HZ PHE A 451 32.093 7.419 -7.228 1.00 1.00 H new ATOM 371 N LEU A 452 38.347 4.277 -2.799 1.00 1.00 N ATOM 372 CA LEU A 452 39.615 3.771 -2.275 1.00 1.00 C ATOM 373 C LEU A 452 39.459 2.321 -1.818 1.00 1.00 C ATOM 374 O LEU A 452 40.364 1.509 -2.009 1.00 1.00 O ATOM 375 CB LEU A 452 40.091 4.637 -1.099 1.00 1.00 C ATOM 376 CG LEU A 452 41.426 4.117 -0.542 1.00 1.00 C ATOM 377 CD1 LEU A 452 42.495 4.094 -1.641 1.00 1.00 C ATOM 378 CD2 LEU A 452 41.883 5.041 0.585 1.00 1.00 C ATOM 0 H LEU A 452 37.958 5.052 -2.263 1.00 1.00 H new ATOM 0 HA LEU A 452 40.358 3.815 -3.071 1.00 1.00 H new ATOM 0 HB2 LEU A 452 40.206 5.670 -1.426 1.00 1.00 H new ATOM 0 HB3 LEU A 452 39.338 4.634 -0.311 1.00 1.00 H new ATOM 0 HG LEU A 452 41.286 3.102 -0.169 1.00 1.00 H new ATOM 0 HD11 LEU A 452 43.433 3.723 -1.228 1.00 1.00 H new ATOM 0 HD12 LEU A 452 42.171 3.440 -2.450 1.00 1.00 H new ATOM 0 HD13 LEU A 452 42.642 5.103 -2.027 1.00 1.00 H new ATOM 0 HD21 LEU A 452 42.830 4.682 0.988 1.00 1.00 H new ATOM 0 HD22 LEU A 452 42.014 6.051 0.197 1.00 1.00 H new ATOM 0 HD23 LEU A 452 41.132 5.050 1.375 1.00 1.00 H new ATOM 390 N THR A 453 38.320 1.994 -1.218 1.00 1.00 N ATOM 391 CA THR A 453 38.077 0.630 -0.751 1.00 1.00 C ATOM 392 C THR A 453 38.106 -0.346 -1.932 1.00 1.00 C ATOM 393 O THR A 453 38.715 -1.412 -1.875 1.00 1.00 O ATOM 394 CB THR A 453 36.710 0.555 -0.068 1.00 1.00 C ATOM 395 OG1 THR A 453 36.593 1.621 0.860 1.00 1.00 O ATOM 396 CG2 THR A 453 36.572 -0.780 0.669 1.00 1.00 C ATOM 0 H THR A 453 37.555 2.646 -1.044 1.00 1.00 H new ATOM 0 HA THR A 453 38.858 0.358 -0.041 1.00 1.00 H new ATOM 0 HB THR A 453 35.924 0.633 -0.819 1.00 1.00 H new ATOM 0 HG1 THR A 453 36.499 2.468 0.376 1.00 1.00 H new ATOM 0 HG21 THR A 453 35.597 -0.829 1.154 1.00 1.00 H new ATOM 0 HG22 THR A 453 36.665 -1.600 -0.043 1.00 1.00 H new ATOM 0 HG23 THR A 453 37.356 -0.863 1.422 1.00 1.00 H new ATOM 404 N ILE A 454 37.456 0.056 -3.014 1.00 1.00 N ATOM 405 CA ILE A 454 37.405 -0.750 -4.229 1.00 1.00 C ATOM 406 C ILE A 454 38.836 -0.915 -4.765 1.00 1.00 C ATOM 407 O ILE A 454 39.213 -1.990 -5.262 1.00 1.00 O ATOM 408 CB ILE A 454 36.505 -0.086 -5.268 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.053 -0.093 -4.769 1.00 1.00 C ATOM 410 CG2 ILE A 454 36.587 -0.862 -6.585 1.00 1.00 C ATOM 411 CD1 ILE A 454 34.201 0.813 -5.663 1.00 1.00 C ATOM 0 H ILE A 454 36.953 0.941 -3.077 1.00 1.00 H new ATOM 0 HA ILE A 454 36.985 -1.732 -4.010 1.00 1.00 H new ATOM 0 HB ILE A 454 36.833 0.941 -5.426 1.00 1.00 H new ATOM 0 HG12 ILE A 454 34.658 -1.109 -4.781 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.010 0.253 -3.736 1.00 1.00 H new ATOM 0 HG21 ILE A 454 35.944 -0.388 -7.327 1.00 1.00 H new ATOM 0 HG22 ILE A 454 37.616 -0.862 -6.944 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.259 -1.889 -6.423 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.170 0.808 -5.309 1.00 1.00 H new ATOM 0 HD12 ILE A 454 34.592 1.830 -5.628 1.00 1.00 H new ATOM 0 HD13 ILE A 454 34.234 0.447 -6.689 1.00 1.00 H new ATOM 423 N ALA A 455 39.612 0.149 -4.711 1.00 1.00 N ATOM 424 CA ALA A 455 40.983 0.078 -5.218 1.00 1.00 C ATOM 425 C ALA A 455 41.739 -1.051 -4.517 1.00 1.00 C ATOM 426 O ALA A 455 42.472 -1.817 -5.143 1.00 1.00 O ATOM 427 CB ALA A 455 41.733 1.400 -5.000 1.00 1.00 C ATOM 0 H ALA A 455 39.334 1.055 -4.333 1.00 1.00 H new ATOM 0 HA ALA A 455 40.931 -0.116 -6.289 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.748 1.311 -5.388 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.214 2.203 -5.522 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.771 1.625 -3.934 1.00 1.00 H new ATOM 433 N VAL A 456 41.524 -1.161 -3.209 1.00 1.00 N ATOM 434 CA VAL A 456 42.158 -2.208 -2.407 1.00 1.00 C ATOM 435 C VAL A 456 41.687 -3.584 -2.864 1.00 1.00 C ATOM 436 O VAL A 456 42.493 -4.506 -2.985 1.00 1.00 O ATOM 437 CB VAL A 456 41.821 -2.012 -0.928 1.00 1.00 C ATOM 438 CG1 VAL A 456 42.339 -3.205 -0.119 1.00 1.00 C ATOM 439 CG2 VAL A 456 42.484 -0.729 -0.427 1.00 1.00 C ATOM 0 H VAL A 456 40.915 -0.538 -2.679 1.00 1.00 H new ATOM 0 HA VAL A 456 43.238 -2.142 -2.541 1.00 1.00 H new ATOM 0 HB VAL A 456 40.740 -1.938 -0.807 1.00 1.00 H new ATOM 0 HG11 VAL A 456 42.098 -3.063 0.934 1.00 1.00 H new ATOM 0 HG12 VAL A 456 41.869 -4.120 -0.479 1.00 1.00 H new ATOM 0 HG13 VAL A 456 43.420 -3.282 -0.236 1.00 1.00 H new ATOM 0 HG21 VAL A 456 42.247 -0.585 0.627 1.00 1.00 H new ATOM 0 HG22 VAL A 456 43.564 -0.806 -0.549 1.00 1.00 H new ATOM 0 HG23 VAL A 456 42.114 0.120 -1.002 1.00 1.00 H new ATOM 449 N LEU A 457 40.394 -3.735 -3.115 1.00 1.00 N ATOM 450 CA LEU A 457 39.877 -5.028 -3.547 1.00 1.00 C ATOM 451 C LEU A 457 40.524 -5.431 -4.868 1.00 1.00 C ATOM 452 O LEU A 457 40.921 -6.582 -5.054 1.00 1.00 O ATOM 453 CB LEU A 457 38.359 -4.952 -3.720 1.00 1.00 C ATOM 454 CG LEU A 457 37.689 -4.799 -2.351 1.00 1.00 C ATOM 455 CD1 LEU A 457 36.201 -4.506 -2.543 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.849 -6.086 -1.530 1.00 1.00 C ATOM 0 H LEU A 457 39.696 -2.996 -3.030 1.00 1.00 H new ATOM 0 HA LEU A 457 40.114 -5.774 -2.789 1.00 1.00 H new ATOM 0 HB2 LEU A 457 38.098 -4.109 -4.359 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.994 -5.852 -4.215 1.00 1.00 H new ATOM 0 HG LEU A 457 38.165 -3.976 -1.817 1.00 1.00 H new ATOM 0 HD11 LEU A 457 35.723 -4.397 -1.569 1.00 1.00 H new ATOM 0 HD12 LEU A 457 36.082 -3.583 -3.111 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.735 -5.329 -3.086 1.00 1.00 H new ATOM 0 HD21 LEU A 457 37.368 -5.961 -0.560 1.00 1.00 H new ATOM 0 HD22 LEU A 457 37.384 -6.917 -2.061 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.909 -6.296 -1.385 1.00 1.00 H new ATOM 468 N LEU A 458 40.650 -4.471 -5.778 1.00 1.00 N ATOM 469 CA LEU A 458 41.276 -4.730 -7.068 1.00 1.00 C ATOM 470 C LEU A 458 42.738 -5.117 -6.862 1.00 1.00 C ATOM 471 O LEU A 458 43.262 -6.013 -7.525 1.00 1.00 O ATOM 472 CB LEU A 458 41.193 -3.484 -7.956 1.00 1.00 C ATOM 473 CG LEU A 458 39.736 -3.245 -8.367 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.621 -1.885 -9.059 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.265 -4.349 -9.325 1.00 1.00 C ATOM 0 H LEU A 458 40.329 -3.512 -5.647 1.00 1.00 H new ATOM 0 HA LEU A 458 40.749 -5.549 -7.558 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.578 -2.616 -7.420 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.815 -3.613 -8.842 1.00 1.00 H new ATOM 0 HG LEU A 458 39.109 -3.260 -7.476 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.586 -1.712 -9.352 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.940 -1.100 -8.373 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.256 -1.873 -9.945 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.228 -4.167 -9.609 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.891 -4.348 -10.217 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.341 -5.317 -8.830 1.00 1.00 H new ATOM 487 N ALA A 459 43.388 -4.417 -5.939 1.00 1.00 N ATOM 488 CA ALA A 459 44.793 -4.680 -5.653 1.00 1.00 C ATOM 489 C ALA A 459 44.982 -6.133 -5.223 1.00 1.00 C ATOM 490 O ALA A 459 45.959 -6.784 -5.591 1.00 1.00 O ATOM 491 CB ALA A 459 45.285 -3.746 -4.547 1.00 1.00 C ATOM 0 H ALA A 459 42.970 -3.672 -5.382 1.00 1.00 H new ATOM 0 HA ALA A 459 45.373 -4.501 -6.558 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.336 -3.949 -4.340 1.00 1.00 H new ATOM 0 HB2 ALA A 459 45.172 -2.711 -4.868 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.698 -3.911 -3.643 1.00 1.00 H new ATOM 497 N LEU A 460 44.037 -6.627 -4.430 1.00 1.00 N ATOM 498 CA LEU A 460 44.089 -7.996 -3.932 1.00 1.00 C ATOM 499 C LEU A 460 44.031 -8.997 -5.080 1.00 1.00 C ATOM 500 O LEU A 460 44.736 -10.006 -5.083 1.00 1.00 O ATOM 501 CB LEU A 460 42.922 -8.248 -2.974 1.00 1.00 C ATOM 502 CG LEU A 460 43.133 -7.453 -1.679 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.864 -7.524 -0.828 1.00 1.00 C ATOM 504 CD2 LEU A 460 44.312 -8.030 -0.883 1.00 1.00 C ATOM 0 H LEU A 460 43.223 -6.097 -4.118 1.00 1.00 H new ATOM 0 HA LEU A 460 45.033 -8.129 -3.403 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.984 -7.953 -3.444 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.846 -9.312 -2.750 1.00 1.00 H new ATOM 0 HG LEU A 460 43.353 -6.416 -1.933 1.00 1.00 H new ATOM 0 HD11 LEU A 460 42.011 -6.960 0.093 1.00 1.00 H new ATOM 0 HD12 LEU A 460 41.029 -7.099 -1.384 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.646 -8.564 -0.585 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.449 -7.455 0.033 1.00 1.00 H new ATOM 0 HD22 LEU A 460 44.106 -9.070 -0.631 1.00 1.00 H new ATOM 0 HD23 LEU A 460 45.219 -7.975 -1.485 1.00 1.00 H new ATOM 516 N ARG A 461 43.179 -8.701 -6.053 1.00 1.00 N ATOM 517 CA ARG A 461 43.022 -9.575 -7.212 1.00 1.00 C ATOM 518 C ARG A 461 44.366 -9.740 -7.912 1.00 1.00 C ATOM 519 O ARG A 461 44.749 -10.849 -8.281 1.00 1.00 O ATOM 520 CB ARG A 461 41.976 -8.976 -8.171 1.00 1.00 C ATOM 521 CG ARG A 461 41.605 -9.966 -9.292 1.00 1.00 C ATOM 522 CD ARG A 461 42.492 -9.752 -10.527 1.00 1.00 C ATOM 523 NE ARG A 461 42.088 -10.659 -11.598 1.00 1.00 N ATOM 524 CZ ARG A 461 42.658 -11.853 -11.751 1.00 1.00 C ATOM 525 NH1 ARG A 461 43.582 -12.255 -10.920 1.00 1.00 N ATOM 526 NH2 ARG A 461 42.287 -12.629 -12.732 1.00 1.00 N ATOM 0 H ARG A 461 42.589 -7.869 -6.065 1.00 1.00 H new ATOM 0 HA ARG A 461 42.676 -10.557 -6.890 1.00 1.00 H new ATOM 0 HB2 ARG A 461 41.080 -8.706 -7.611 1.00 1.00 H new ATOM 0 HB3 ARG A 461 42.367 -8.058 -8.610 1.00 1.00 H new ATOM 0 HG2 ARG A 461 41.717 -10.989 -8.932 1.00 1.00 H new ATOM 0 HG3 ARG A 461 40.558 -9.837 -9.565 1.00 1.00 H new ATOM 0 HD2 ARG A 461 42.414 -8.719 -10.866 1.00 1.00 H new ATOM 0 HD3 ARG A 461 43.537 -9.925 -10.268 1.00 1.00 H new ATOM 0 HE ARG A 461 41.353 -10.371 -12.244 1.00 1.00 H new ATOM 0 HH11 ARG A 461 43.871 -11.653 -10.149 1.00 1.00 H new ATOM 0 HH12 ARG A 461 44.015 -13.170 -11.042 1.00 1.00 H new ATOM 0 HH21 ARG A 461 41.562 -12.321 -13.380 1.00 1.00 H new ATOM 0 HH22 ARG A 461 42.722 -13.544 -12.851 1.00 1.00 H new ATOM 540 N PHE A 462 45.088 -8.637 -8.074 1.00 1.00 N ATOM 541 CA PHE A 462 46.400 -8.657 -8.707 1.00 1.00 C ATOM 542 C PHE A 462 47.332 -9.552 -7.907 1.00 1.00 C ATOM 543 O PHE A 462 48.045 -10.392 -8.457 1.00 1.00 O ATOM 544 CB PHE A 462 46.969 -7.236 -8.771 1.00 1.00 C ATOM 545 CG PHE A 462 48.320 -7.259 -9.441 1.00 1.00 C ATOM 546 CD1 PHE A 462 48.415 -7.477 -10.821 1.00 1.00 C ATOM 547 CD2 PHE A 462 49.481 -7.057 -8.683 1.00 1.00 C ATOM 548 CE1 PHE A 462 49.669 -7.493 -11.443 1.00 1.00 C ATOM 549 CE2 PHE A 462 50.734 -7.073 -9.305 1.00 1.00 C ATOM 550 CZ PHE A 462 50.829 -7.292 -10.685 1.00 1.00 C ATOM 0 H PHE A 462 44.783 -7.711 -7.773 1.00 1.00 H new ATOM 0 HA PHE A 462 46.307 -9.046 -9.721 1.00 1.00 H new ATOM 0 HB2 PHE A 462 46.290 -6.586 -9.323 1.00 1.00 H new ATOM 0 HB3 PHE A 462 47.058 -6.824 -7.766 1.00 1.00 H new ATOM 0 HD1 PHE A 462 47.520 -7.633 -11.406 1.00 1.00 H new ATOM 0 HD2 PHE A 462 49.409 -6.889 -7.619 1.00 1.00 H new ATOM 0 HE1 PHE A 462 49.742 -7.660 -12.507 1.00 1.00 H new ATOM 0 HE2 PHE A 462 51.629 -6.916 -8.721 1.00 1.00 H new ATOM 0 HZ PHE A 462 51.797 -7.306 -11.164 1.00 1.00 H new ATOM 560 N CYS A 463 47.272 -9.387 -6.591 1.00 1.00 N ATOM 561 CA CYS A 463 48.061 -10.198 -5.678 1.00 1.00 C ATOM 562 C CYS A 463 47.524 -11.621 -5.706 1.00 1.00 C ATOM 563 O CYS A 463 48.213 -12.566 -5.322 1.00 1.00 O ATOM 564 CB CYS A 463 47.976 -9.637 -4.257 1.00 1.00 C ATOM 565 SG CYS A 463 48.617 -7.944 -4.240 1.00 1.00 S ATOM 0 H CYS A 463 46.681 -8.694 -6.132 1.00 1.00 H new ATOM 0 HA CYS A 463 49.106 -10.186 -5.988 1.00 1.00 H new ATOM 0 HB2 CYS A 463 46.943 -9.650 -3.910 1.00 1.00 H new ATOM 0 HB3 CYS A 463 48.550 -10.262 -3.573 1.00 1.00 H new ATOM 0 HG CYS A 463 47.726 -7.138 -4.737 1.00 1.00 H new ATOM 571 N GLY A 464 46.292 -11.770 -6.180 1.00 1.00 N ATOM 572 CA GLY A 464 45.689 -13.092 -6.272 1.00 1.00 C ATOM 573 C GLY A 464 46.555 -13.964 -7.168 1.00 1.00 C ATOM 574 O GLY A 464 46.712 -15.162 -6.930 1.00 1.00 O ATOM 0 H GLY A 464 45.700 -11.004 -6.502 1.00 1.00 H new ATOM 0 HA2 GLY A 464 45.603 -13.537 -5.281 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.680 -13.019 -6.677 1.00 1.00 H new ATOM 578 N ILE A 465 47.148 -13.339 -8.182 1.00 1.00 N ATOM 579 CA ILE A 465 48.043 -14.038 -9.099 1.00 1.00 C ATOM 580 C ILE A 465 49.277 -14.523 -8.344 1.00 1.00 C ATOM 581 O ILE A 465 49.752 -15.641 -8.547 1.00 1.00 O ATOM 582 CB ILE A 465 48.465 -13.104 -10.235 1.00 1.00 C ATOM 583 CG1 ILE A 465 47.252 -12.796 -11.117 1.00 1.00 C ATOM 584 CG2 ILE A 465 49.547 -13.783 -11.077 1.00 1.00 C ATOM 585 CD1 ILE A 465 47.595 -11.658 -12.080 1.00 1.00 C ATOM 0 H ILE A 465 47.024 -12.348 -8.389 1.00 1.00 H new ATOM 0 HA ILE A 465 47.519 -14.895 -9.522 1.00 1.00 H new ATOM 0 HB ILE A 465 48.857 -12.177 -9.818 1.00 1.00 H new ATOM 0 HG12 ILE A 465 46.961 -13.685 -11.677 1.00 1.00 H new ATOM 0 HG13 ILE A 465 46.400 -12.517 -10.497 1.00 1.00 H new ATOM 0 HG21 ILE A 465 49.848 -13.118 -11.887 1.00 1.00 H new ATOM 0 HG22 ILE A 465 50.410 -14.005 -10.450 1.00 1.00 H new ATOM 0 HG23 ILE A 465 49.154 -14.710 -11.495 1.00 1.00 H new ATOM 0 HD11 ILE A 465 46.731 -11.439 -12.707 1.00 1.00 H new ATOM 0 HD12 ILE A 465 47.864 -10.768 -11.511 1.00 1.00 H new ATOM 0 HD13 ILE A 465 48.434 -11.954 -12.709 1.00 1.00 H new