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 98:sc= 1.18 USER MOD Single : A 463 CYS SG : rot -37:sc= 0.0547 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 29.073 14.379 2.004 1.00 1.00 N ATOM 210 CA TRP A 443 29.097 13.357 0.956 1.00 1.00 C ATOM 211 C TRP A 443 30.518 13.020 0.491 1.00 1.00 C ATOM 212 O TRP A 443 30.745 11.943 -0.060 1.00 1.00 O ATOM 213 CB TRP A 443 28.264 13.812 -0.245 1.00 1.00 C ATOM 214 CG TRP A 443 28.770 15.126 -0.744 1.00 1.00 C ATOM 215 CD1 TRP A 443 28.240 16.327 -0.424 1.00 1.00 C ATOM 216 CD2 TRP A 443 29.891 15.395 -1.635 1.00 1.00 C ATOM 217 NE1 TRP A 443 28.964 17.318 -1.063 1.00 1.00 N ATOM 218 CE2 TRP A 443 29.991 16.793 -1.821 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.821 14.570 -2.294 1.00 1.00 C ATOM 220 CZ2 TRP A 443 30.979 17.354 -2.632 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.817 15.131 -3.111 1.00 1.00 C ATOM 222 CH2 TRP A 443 31.895 16.521 -3.279 1.00 1.00 C ATOM 0 HA TRP A 443 28.670 12.453 1.390 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.316 13.067 -1.039 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.216 13.900 0.041 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.391 16.487 0.224 1.00 1.00 H new ATOM 0 HE1 TRP A 443 28.763 18.315 -0.984 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.769 13.498 -2.171 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 31.035 18.425 -2.758 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 32.526 14.489 -3.612 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.663 16.947 -3.908 1.00 1.00 H new ATOM 233 N VAL A 444 31.470 13.926 0.697 1.00 1.00 N ATOM 234 CA VAL A 444 32.842 13.661 0.259 1.00 1.00 C ATOM 235 C VAL A 444 33.396 12.436 0.977 1.00 1.00 C ATOM 236 O VAL A 444 34.217 11.698 0.430 1.00 1.00 O ATOM 237 CB VAL A 444 33.750 14.864 0.531 1.00 1.00 C ATOM 238 CG1 VAL A 444 33.939 15.048 2.038 1.00 1.00 C ATOM 239 CG2 VAL A 444 35.112 14.633 -0.130 1.00 1.00 C ATOM 0 H VAL A 444 31.326 14.828 1.152 1.00 1.00 H new ATOM 0 HA VAL A 444 32.820 13.477 -0.815 1.00 1.00 H new ATOM 0 HB VAL A 444 33.288 15.761 0.118 1.00 1.00 H new ATOM 0 HG11 VAL A 444 34.586 15.906 2.221 1.00 1.00 H new ATOM 0 HG12 VAL A 444 32.970 15.217 2.508 1.00 1.00 H new ATOM 0 HG13 VAL A 444 34.396 14.152 2.459 1.00 1.00 H new ATOM 0 HG21 VAL A 444 35.760 15.488 0.063 1.00 1.00 H new ATOM 0 HG22 VAL A 444 35.568 13.733 0.281 1.00 1.00 H new ATOM 0 HG23 VAL A 444 34.979 14.513 -1.205 1.00 1.00 H new ATOM 249 N LEU A 445 32.949 12.232 2.207 1.00 1.00 N ATOM 250 CA LEU A 445 33.406 11.102 3.001 1.00 1.00 C ATOM 251 C LEU A 445 33.028 9.784 2.329 1.00 1.00 C ATOM 252 O LEU A 445 33.813 8.834 2.293 1.00 1.00 O ATOM 253 CB LEU A 445 32.785 11.176 4.406 1.00 1.00 C ATOM 254 CG LEU A 445 33.238 9.986 5.264 1.00 1.00 C ATOM 255 CD1 LEU A 445 34.766 9.961 5.359 1.00 1.00 C ATOM 256 CD2 LEU A 445 32.656 10.122 6.672 1.00 1.00 C ATOM 0 H LEU A 445 32.272 12.833 2.676 1.00 1.00 H new ATOM 0 HA LEU A 445 34.492 11.145 3.082 1.00 1.00 H new ATOM 0 HB2 LEU A 445 33.075 12.109 4.888 1.00 1.00 H new ATOM 0 HB3 LEU A 445 31.698 11.182 4.328 1.00 1.00 H new ATOM 0 HG LEU A 445 32.887 9.063 4.803 1.00 1.00 H new ATOM 0 HD11 LEU A 445 35.079 9.114 5.969 1.00 1.00 H new ATOM 0 HD12 LEU A 445 35.191 9.865 4.360 1.00 1.00 H new ATOM 0 HD13 LEU A 445 35.117 10.886 5.815 1.00 1.00 H new ATOM 0 HD21 LEU A 445 32.977 9.277 7.282 1.00 1.00 H new ATOM 0 HD22 LEU A 445 33.008 11.050 7.123 1.00 1.00 H new ATOM 0 HD23 LEU A 445 31.568 10.136 6.616 1.00 1.00 H new ATOM 268 N ALA A 446 31.800 9.741 1.819 1.00 1.00 N ATOM 269 CA ALA A 446 31.278 8.544 1.171 1.00 1.00 C ATOM 270 C ALA A 446 32.095 8.156 -0.057 1.00 1.00 C ATOM 271 O ALA A 446 32.395 6.983 -0.279 1.00 1.00 O ATOM 272 CB ALA A 446 29.833 8.786 0.753 1.00 1.00 C ATOM 0 H ALA A 446 31.147 10.524 1.843 1.00 1.00 H new ATOM 0 HA ALA A 446 31.340 7.725 1.888 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.440 7.892 0.268 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.233 9.015 1.634 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.791 9.624 0.058 1.00 1.00 H new ATOM 278 N LEU A 447 32.457 9.161 -0.847 1.00 1.00 N ATOM 279 CA LEU A 447 33.252 8.925 -2.049 1.00 1.00 C ATOM 280 C LEU A 447 34.622 8.344 -1.712 1.00 1.00 C ATOM 281 O LEU A 447 35.123 7.476 -2.425 1.00 1.00 O ATOM 282 CB LEU A 447 33.427 10.218 -2.849 1.00 1.00 C ATOM 283 CG LEU A 447 32.226 10.444 -3.782 1.00 1.00 C ATOM 284 CD1 LEU A 447 32.244 9.425 -4.929 1.00 1.00 C ATOM 285 CD2 LEU A 447 30.917 10.300 -3.006 1.00 1.00 C ATOM 0 H LEU A 447 32.216 10.138 -0.680 1.00 1.00 H new ATOM 0 HA LEU A 447 32.709 8.199 -2.654 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.529 11.063 -2.168 1.00 1.00 H new ATOM 0 HB3 LEU A 447 34.345 10.168 -3.435 1.00 1.00 H new ATOM 0 HG LEU A 447 32.297 11.452 -4.191 1.00 1.00 H new ATOM 0 HD11 LEU A 447 31.388 9.597 -5.582 1.00 1.00 H new ATOM 0 HD12 LEU A 447 33.165 9.537 -5.501 1.00 1.00 H new ATOM 0 HD13 LEU A 447 32.192 8.416 -4.520 1.00 1.00 H new ATOM 0 HD21 LEU A 447 30.075 10.463 -3.679 1.00 1.00 H new ATOM 0 HD22 LEU A 447 30.854 9.298 -2.582 1.00 1.00 H new ATOM 0 HD23 LEU A 447 30.887 11.037 -2.203 1.00 1.00 H new ATOM 297 N ILE A 448 35.237 8.841 -0.639 1.00 1.00 N ATOM 298 CA ILE A 448 36.563 8.380 -0.236 1.00 1.00 C ATOM 299 C ILE A 448 36.529 6.893 0.121 1.00 1.00 C ATOM 300 O ILE A 448 37.415 6.125 -0.248 1.00 1.00 O ATOM 301 CB ILE A 448 37.068 9.178 0.969 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.304 10.628 0.555 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.402 8.584 1.417 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.551 11.488 1.794 1.00 1.00 C ATOM 0 H ILE A 448 34.839 9.561 -0.036 1.00 1.00 H new ATOM 0 HA ILE A 448 37.240 8.533 -1.076 1.00 1.00 H new ATOM 0 HB ILE A 448 36.334 9.136 1.774 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.160 10.689 -0.117 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.440 11.004 0.007 1.00 1.00 H new ATOM 0 HG21 ILE A 448 38.778 9.140 2.276 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.260 7.540 1.695 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.121 8.648 0.600 1.00 1.00 H new ATOM 0 HD11 ILE A 448 37.719 12.522 1.492 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.682 11.438 2.451 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.428 11.118 2.325 1.00 1.00 H new ATOM 316 N VAL A 449 35.485 6.508 0.840 1.00 1.00 N ATOM 317 CA VAL A 449 35.318 5.118 1.259 1.00 1.00 C ATOM 318 C VAL A 449 35.202 4.200 0.038 1.00 1.00 C ATOM 319 O VAL A 449 35.770 3.107 0.021 1.00 1.00 O ATOM 320 CB VAL A 449 34.063 4.964 2.121 1.00 1.00 C ATOM 321 CG1 VAL A 449 33.803 3.479 2.375 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.262 5.680 3.461 1.00 1.00 C ATOM 0 H VAL A 449 34.741 7.134 1.147 1.00 1.00 H new ATOM 0 HA VAL A 449 36.194 4.836 1.843 1.00 1.00 H new ATOM 0 HB VAL A 449 33.212 5.404 1.600 1.00 1.00 H new ATOM 0 HG11 VAL A 449 32.909 3.366 2.989 1.00 1.00 H new ATOM 0 HG12 VAL A 449 33.657 2.967 1.424 1.00 1.00 H new ATOM 0 HG13 VAL A 449 34.657 3.044 2.894 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.365 5.567 4.071 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.113 5.244 3.984 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.449 6.739 3.283 1.00 1.00 H new ATOM 332 N ILE A 450 34.447 4.619 -0.969 1.00 1.00 N ATOM 333 CA ILE A 450 34.274 3.801 -2.166 1.00 1.00 C ATOM 334 C ILE A 450 35.607 3.631 -2.904 1.00 1.00 C ATOM 335 O ILE A 450 35.961 2.525 -3.320 1.00 1.00 O ATOM 336 CB ILE A 450 33.252 4.460 -3.100 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.860 4.415 -2.458 1.00 1.00 C ATOM 338 CG2 ILE A 450 33.222 3.716 -4.437 1.00 1.00 C ATOM 339 CD1 ILE A 450 30.907 5.316 -3.247 1.00 1.00 C ATOM 0 H ILE A 450 33.949 5.509 -0.984 1.00 1.00 H new ATOM 0 HA ILE A 450 33.914 2.818 -1.863 1.00 1.00 H new ATOM 0 HB ILE A 450 33.538 5.498 -3.269 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.485 3.392 -2.447 1.00 1.00 H new ATOM 0 HG13 ILE A 450 31.915 4.745 -1.421 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.495 4.186 -5.099 1.00 1.00 H new ATOM 0 HG22 ILE A 450 34.209 3.754 -4.897 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.940 2.677 -4.269 1.00 1.00 H new ATOM 0 HD11 ILE A 450 29.917 5.285 -2.792 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.280 6.340 -3.235 1.00 1.00 H new ATOM 0 HD13 ILE A 450 30.844 4.965 -4.277 1.00 1.00 H new ATOM 351 N PHE A 451 36.356 4.723 -3.045 1.00 1.00 N ATOM 352 CA PHE A 451 37.639 4.618 -3.744 1.00 1.00 C ATOM 353 C PHE A 451 38.553 3.625 -3.031 1.00 1.00 C ATOM 354 O PHE A 451 39.152 2.756 -3.669 1.00 1.00 O ATOM 355 CB PHE A 451 38.352 5.976 -3.834 1.00 1.00 C ATOM 356 CG PHE A 451 37.671 6.858 -4.857 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.682 6.494 -6.209 1.00 1.00 C ATOM 358 CD2 PHE A 451 37.030 8.034 -4.455 1.00 1.00 C ATOM 359 CE1 PHE A 451 37.053 7.306 -7.158 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.400 8.845 -5.406 1.00 1.00 C ATOM 361 CZ PHE A 451 36.411 8.482 -6.755 1.00 1.00 C ATOM 0 H PHE A 451 36.114 5.653 -2.702 1.00 1.00 H new ATOM 0 HA PHE A 451 37.426 4.270 -4.755 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.344 6.464 -2.860 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.397 5.829 -4.108 1.00 1.00 H new ATOM 0 HD1 PHE A 451 38.177 5.585 -6.519 1.00 1.00 H new ATOM 0 HD2 PHE A 451 37.021 8.316 -3.413 1.00 1.00 H new ATOM 0 HE1 PHE A 451 37.063 7.026 -8.201 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.904 9.753 -5.096 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.924 9.109 -7.487 1.00 1.00 H new ATOM 371 N LEU A 452 38.635 3.745 -1.710 1.00 1.00 N ATOM 372 CA LEU A 452 39.451 2.840 -0.895 1.00 1.00 C ATOM 373 C LEU A 452 38.907 1.419 -0.957 1.00 1.00 C ATOM 374 O LEU A 452 39.673 0.456 -1.004 1.00 1.00 O ATOM 375 CB LEU A 452 39.480 3.317 0.563 1.00 1.00 C ATOM 376 CG LEU A 452 40.276 4.619 0.668 1.00 1.00 C ATOM 377 CD1 LEU A 452 40.117 5.187 2.076 1.00 1.00 C ATOM 378 CD2 LEU A 452 41.763 4.363 0.386 1.00 1.00 C ATOM 0 H LEU A 452 38.145 4.462 -1.175 1.00 1.00 H new ATOM 0 HA LEU A 452 40.465 2.846 -1.296 1.00 1.00 H new ATOM 0 HB2 LEU A 452 38.463 3.472 0.925 1.00 1.00 H new ATOM 0 HB3 LEU A 452 39.931 2.553 1.196 1.00 1.00 H new ATOM 0 HG LEU A 452 39.898 5.329 -0.068 1.00 1.00 H new ATOM 0 HD11 LEU A 452 40.682 6.116 2.160 1.00 1.00 H new ATOM 0 HD12 LEU A 452 39.063 5.384 2.272 1.00 1.00 H new ATOM 0 HD13 LEU A 452 40.493 4.467 2.803 1.00 1.00 H new ATOM 0 HD21 LEU A 452 42.315 5.300 0.465 1.00 1.00 H new ATOM 0 HD22 LEU A 452 42.153 3.650 1.112 1.00 1.00 H new ATOM 0 HD23 LEU A 452 41.878 3.958 -0.619 1.00 1.00 H new ATOM 390 N THR A 453 37.585 1.295 -0.942 1.00 1.00 N ATOM 391 CA THR A 453 36.957 -0.022 -0.980 1.00 1.00 C ATOM 392 C THR A 453 37.297 -0.768 -2.274 1.00 1.00 C ATOM 393 O THR A 453 37.639 -1.949 -2.246 1.00 1.00 O ATOM 394 CB THR A 453 35.438 0.123 -0.848 1.00 1.00 C ATOM 395 OG1 THR A 453 35.121 0.715 0.405 1.00 1.00 O ATOM 396 CG2 THR A 453 34.782 -1.251 -0.938 1.00 1.00 C ATOM 0 H THR A 453 36.933 2.079 -0.904 1.00 1.00 H new ATOM 0 HA THR A 453 37.345 -0.604 -0.144 1.00 1.00 H new ATOM 0 HB THR A 453 35.067 0.757 -1.654 1.00 1.00 H new ATOM 0 HG1 THR A 453 34.965 1.675 0.283 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.701 -1.145 -0.844 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.020 -1.705 -1.900 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.156 -1.886 -0.135 1.00 1.00 H new ATOM 404 N ILE A 454 37.192 -0.073 -3.401 1.00 1.00 N ATOM 405 CA ILE A 454 37.478 -0.666 -4.706 1.00 1.00 C ATOM 406 C ILE A 454 38.951 -1.034 -4.824 1.00 1.00 C ATOM 407 O ILE A 454 39.310 -2.062 -5.386 1.00 1.00 O ATOM 408 CB ILE A 454 37.094 0.303 -5.826 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.567 0.501 -5.841 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.561 -0.243 -7.181 1.00 1.00 C ATOM 411 CD1 ILE A 454 34.815 -0.823 -6.073 1.00 1.00 C ATOM 0 H ILE A 454 36.910 0.906 -3.439 1.00 1.00 H new ATOM 0 HA ILE A 454 36.884 -1.575 -4.801 1.00 1.00 H new ATOM 0 HB ILE A 454 37.580 1.262 -5.646 1.00 1.00 H new ATOM 0 HG12 ILE A 454 35.249 0.937 -4.894 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.301 1.211 -6.624 1.00 1.00 H new ATOM 0 HG21 ILE A 454 37.282 0.455 -7.970 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.644 -0.365 -7.170 1.00 1.00 H new ATOM 0 HG23 ILE A 454 37.089 -1.208 -7.367 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.741 -0.636 -6.076 1.00 1.00 H new ATOM 0 HD12 ILE A 454 35.112 -1.247 -7.032 1.00 1.00 H new ATOM 0 HD13 ILE A 454 35.059 -1.525 -5.275 1.00 1.00 H new ATOM 423 N ALA A 455 39.799 -0.147 -4.341 1.00 1.00 N ATOM 424 CA ALA A 455 41.230 -0.365 -4.446 1.00 1.00 C ATOM 425 C ALA A 455 41.656 -1.632 -3.712 1.00 1.00 C ATOM 426 O ALA A 455 42.440 -2.426 -4.234 1.00 1.00 O ATOM 427 CB ALA A 455 41.988 0.826 -3.864 1.00 1.00 C ATOM 0 H ALA A 455 39.528 0.720 -3.878 1.00 1.00 H new ATOM 0 HA ALA A 455 41.468 -0.477 -5.504 1.00 1.00 H new ATOM 0 HB1 ALA A 455 43.061 0.651 -3.948 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.723 1.729 -4.413 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.722 0.949 -2.814 1.00 1.00 H new ATOM 433 N VAL A 456 41.144 -1.806 -2.501 1.00 1.00 N ATOM 434 CA VAL A 456 41.491 -2.968 -1.698 1.00 1.00 C ATOM 435 C VAL A 456 41.012 -4.276 -2.331 1.00 1.00 C ATOM 436 O VAL A 456 41.770 -5.246 -2.376 1.00 1.00 O ATOM 437 CB VAL A 456 40.880 -2.834 -0.303 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.070 -4.148 0.454 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.578 -1.703 0.463 1.00 1.00 C ATOM 0 H VAL A 456 40.491 -1.161 -2.056 1.00 1.00 H new ATOM 0 HA VAL A 456 42.579 -3.004 -1.637 1.00 1.00 H new ATOM 0 HB VAL A 456 39.818 -2.606 -0.392 1.00 1.00 H new ATOM 0 HG11 VAL A 456 40.637 -4.060 1.450 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.575 -4.954 -0.087 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.134 -4.368 0.539 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.139 -1.611 1.456 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.641 -1.928 0.555 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.451 -0.765 -0.078 1.00 1.00 H new ATOM 449 N LEU A 457 39.767 -4.324 -2.802 1.00 1.00 N ATOM 450 CA LEU A 457 39.254 -5.560 -3.399 1.00 1.00 C ATOM 451 C LEU A 457 40.033 -5.940 -4.661 1.00 1.00 C ATOM 452 O LEU A 457 40.404 -7.098 -4.852 1.00 1.00 O ATOM 453 CB LEU A 457 37.772 -5.392 -3.750 1.00 1.00 C ATOM 454 CG LEU A 457 36.943 -5.308 -2.462 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.505 -4.911 -2.801 1.00 1.00 C ATOM 456 CD2 LEU A 457 36.937 -6.662 -1.739 1.00 1.00 C ATOM 0 H LEU A 457 39.109 -3.545 -2.785 1.00 1.00 H new ATOM 0 HA LEU A 457 39.377 -6.359 -2.667 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.629 -4.490 -4.346 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.434 -6.232 -4.357 1.00 1.00 H new ATOM 0 HG LEU A 457 37.390 -4.558 -1.809 1.00 1.00 H new ATOM 0 HD11 LEU A 457 34.918 -4.852 -1.884 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.503 -3.940 -3.296 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.068 -5.658 -3.464 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.345 -6.585 -0.827 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.503 -7.421 -2.391 1.00 1.00 H new ATOM 0 HD23 LEU A 457 37.959 -6.943 -1.485 1.00 1.00 H new ATOM 468 N LEU A 458 40.284 -4.949 -5.507 1.00 1.00 N ATOM 469 CA LEU A 458 41.033 -5.169 -6.741 1.00 1.00 C ATOM 470 C LEU A 458 42.475 -5.584 -6.467 1.00 1.00 C ATOM 471 O LEU A 458 43.020 -6.440 -7.165 1.00 1.00 O ATOM 472 CB LEU A 458 40.992 -3.917 -7.622 1.00 1.00 C ATOM 473 CG LEU A 458 39.752 -3.959 -8.527 1.00 1.00 C ATOM 474 CD1 LEU A 458 38.482 -4.170 -7.698 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.642 -2.638 -9.292 1.00 1.00 C ATOM 0 H LEU A 458 39.981 -3.986 -5.363 1.00 1.00 H new ATOM 0 HA LEU A 458 40.554 -5.991 -7.272 1.00 1.00 H new ATOM 0 HB2 LEU A 458 40.969 -3.023 -6.999 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.895 -3.859 -8.229 1.00 1.00 H new ATOM 0 HG LEU A 458 39.856 -4.791 -9.224 1.00 1.00 H new ATOM 0 HD11 LEU A 458 37.616 -4.196 -8.359 1.00 1.00 H new ATOM 0 HD12 LEU A 458 38.554 -5.113 -7.156 1.00 1.00 H new ATOM 0 HD13 LEU A 458 38.371 -3.351 -6.988 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.763 -2.663 -9.936 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.550 -1.814 -8.584 1.00 1.00 H new ATOM 0 HD23 LEU A 458 40.534 -2.495 -9.901 1.00 1.00 H new ATOM 487 N ALA A 459 43.102 -4.963 -5.471 1.00 1.00 N ATOM 488 CA ALA A 459 44.489 -5.273 -5.152 1.00 1.00 C ATOM 489 C ALA A 459 44.651 -6.734 -4.744 1.00 1.00 C ATOM 490 O ALA A 459 45.610 -7.404 -5.125 1.00 1.00 O ATOM 491 CB ALA A 459 44.974 -4.371 -4.016 1.00 1.00 C ATOM 0 H ALA A 459 42.676 -4.251 -4.878 1.00 1.00 H new ATOM 0 HA ALA A 459 45.087 -5.098 -6.046 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.012 -4.607 -3.782 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.900 -3.328 -4.323 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.356 -4.534 -3.133 1.00 1.00 H new ATOM 497 N LEU A 460 43.707 -7.207 -3.937 1.00 1.00 N ATOM 498 CA LEU A 460 43.769 -8.580 -3.457 1.00 1.00 C ATOM 499 C LEU A 460 43.690 -9.567 -4.618 1.00 1.00 C ATOM 500 O LEU A 460 44.449 -10.532 -4.665 1.00 1.00 O ATOM 501 CB LEU A 460 42.616 -8.844 -2.483 1.00 1.00 C ATOM 502 CG LEU A 460 42.844 -8.057 -1.187 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.591 -8.139 -0.314 1.00 1.00 C ATOM 504 CD2 LEU A 460 44.041 -8.634 -0.415 1.00 1.00 C ATOM 0 H LEU A 460 42.905 -6.671 -3.607 1.00 1.00 H new ATOM 0 HA LEU A 460 44.721 -8.719 -2.945 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.669 -8.550 -2.937 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.548 -9.910 -2.265 1.00 1.00 H new ATOM 0 HG LEU A 460 43.053 -7.017 -1.439 1.00 1.00 H new ATOM 0 HD11 LEU A 460 41.752 -7.580 0.608 1.00 1.00 H new ATOM 0 HD12 LEU A 460 40.744 -7.714 -0.853 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.382 -9.182 -0.074 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.191 -8.065 0.503 1.00 1.00 H new ATOM 0 HD22 LEU A 460 43.845 -9.677 -0.167 1.00 1.00 H new ATOM 0 HD23 LEU A 460 44.937 -8.569 -1.032 1.00 1.00 H new ATOM 516 N ARG A 461 42.786 -9.323 -5.563 1.00 1.00 N ATOM 517 CA ARG A 461 42.657 -10.212 -6.713 1.00 1.00 C ATOM 518 C ARG A 461 43.912 -10.132 -7.576 1.00 1.00 C ATOM 519 O ARG A 461 44.442 -11.152 -8.020 1.00 1.00 O ATOM 520 CB ARG A 461 41.408 -9.824 -7.524 1.00 1.00 C ATOM 521 CG ARG A 461 41.176 -10.801 -8.693 1.00 1.00 C ATOM 522 CD ARG A 461 41.838 -10.293 -9.984 1.00 1.00 C ATOM 523 NE ARG A 461 41.496 -11.175 -11.095 1.00 1.00 N ATOM 524 CZ ARG A 461 42.323 -11.351 -12.123 1.00 1.00 C ATOM 525 NH1 ARG A 461 43.460 -10.711 -12.170 1.00 1.00 N ATOM 526 NH2 ARG A 461 41.993 -12.162 -13.091 1.00 1.00 N ATOM 0 H ARG A 461 42.143 -8.532 -5.557 1.00 1.00 H new ATOM 0 HA ARG A 461 42.545 -11.241 -6.370 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.535 -9.820 -6.872 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.522 -8.811 -7.910 1.00 1.00 H new ATOM 0 HG2 ARG A 461 41.579 -11.781 -8.436 1.00 1.00 H new ATOM 0 HG3 ARG A 461 40.106 -10.929 -8.856 1.00 1.00 H new ATOM 0 HD2 ARG A 461 41.506 -9.277 -10.199 1.00 1.00 H new ATOM 0 HD3 ARG A 461 42.920 -10.255 -9.858 1.00 1.00 H new ATOM 0 HE ARG A 461 40.603 -11.668 -11.084 1.00 1.00 H new ATOM 0 HH11 ARG A 461 43.718 -10.073 -11.417 1.00 1.00 H new ATOM 0 HH12 ARG A 461 44.091 -10.849 -12.960 1.00 1.00 H new ATOM 0 HH21 ARG A 461 41.103 -12.659 -13.059 1.00 1.00 H new ATOM 0 HH22 ARG A 461 42.625 -12.298 -13.880 1.00 1.00 H new ATOM 540 N PHE A 462 44.382 -8.907 -7.806 1.00 1.00 N ATOM 541 CA PHE A 462 45.578 -8.663 -8.608 1.00 1.00 C ATOM 542 C PHE A 462 46.797 -9.299 -7.959 1.00 1.00 C ATOM 543 O PHE A 462 47.586 -9.967 -8.620 1.00 1.00 O ATOM 544 CB PHE A 462 45.806 -7.159 -8.759 1.00 1.00 C ATOM 545 CG PHE A 462 47.038 -6.920 -9.600 1.00 1.00 C ATOM 546 CD1 PHE A 462 46.996 -7.135 -10.983 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.224 -6.483 -8.996 1.00 1.00 C ATOM 548 CE1 PHE A 462 48.138 -6.913 -11.761 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.366 -6.261 -9.775 1.00 1.00 C ATOM 550 CZ PHE A 462 49.323 -6.476 -11.158 1.00 1.00 C ATOM 0 H PHE A 462 43.946 -8.059 -7.443 1.00 1.00 H new ATOM 0 HA PHE A 462 45.430 -9.110 -9.591 1.00 1.00 H new ATOM 0 HB2 PHE A 462 44.938 -6.694 -9.226 1.00 1.00 H new ATOM 0 HB3 PHE A 462 45.926 -6.698 -7.779 1.00 1.00 H new ATOM 0 HD1 PHE A 462 46.082 -7.472 -11.449 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.257 -6.317 -7.929 1.00 1.00 H new ATOM 0 HE1 PHE A 462 48.105 -7.079 -12.828 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.280 -5.924 -9.309 1.00 1.00 H new ATOM 0 HZ PHE A 462 50.204 -6.305 -11.759 1.00 1.00 H new ATOM 560 N CYS A 463 46.936 -9.107 -6.658 1.00 1.00 N ATOM 561 CA CYS A 463 48.045 -9.676 -5.918 1.00 1.00 C ATOM 562 C CYS A 463 47.780 -11.144 -5.633 1.00 1.00 C ATOM 563 O CYS A 463 48.698 -11.904 -5.321 1.00 1.00 O ATOM 564 CB CYS A 463 48.238 -8.910 -4.610 1.00 1.00 C ATOM 565 SG CYS A 463 47.247 -9.682 -3.309 1.00 1.00 S ATOM 0 H CYS A 463 46.290 -8.558 -6.092 1.00 1.00 H new ATOM 0 HA CYS A 463 48.954 -9.595 -6.514 1.00 1.00 H new ATOM 0 HB2 CYS A 463 49.291 -8.909 -4.328 1.00 1.00 H new ATOM 0 HB3 CYS A 463 47.942 -7.869 -4.738 1.00 1.00 H new ATOM 0 HG CYS A 463 46.125 -10.104 -3.811 1.00 1.00 H new ATOM 571 N GLY A 464 46.515 -11.536 -5.740 1.00 1.00 N ATOM 572 CA GLY A 464 46.147 -12.920 -5.485 1.00 1.00 C ATOM 573 C GLY A 464 46.758 -13.855 -6.524 1.00 1.00 C ATOM 574 O GLY A 464 47.407 -14.840 -6.173 1.00 1.00 O ATOM 0 H GLY A 464 45.740 -10.925 -5.997 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.482 -13.210 -4.489 1.00 1.00 H new ATOM 0 HA3 GLY A 464 45.062 -13.018 -5.497 1.00 1.00 H new ATOM 578 N ILE A 465 46.561 -13.542 -7.805 1.00 1.00 N ATOM 579 CA ILE A 465 47.111 -14.378 -8.870 1.00 1.00 C ATOM 580 C ILE A 465 48.634 -14.318 -8.855 1.00 1.00 C ATOM 581 O ILE A 465 49.304 -15.339 -9.012 1.00 1.00 O ATOM 582 CB ILE A 465 46.581 -13.927 -10.235 1.00 1.00 C ATOM 583 CG1 ILE A 465 46.951 -14.965 -11.300 1.00 1.00 C ATOM 584 CG2 ILE A 465 47.202 -12.583 -10.610 1.00 1.00 C ATOM 585 CD1 ILE A 465 46.192 -14.661 -12.593 1.00 1.00 C ATOM 0 H ILE A 465 46.034 -12.730 -8.126 1.00 1.00 H new ATOM 0 HA ILE A 465 46.796 -15.407 -8.697 1.00 1.00 H new ATOM 0 HB ILE A 465 45.497 -13.827 -10.181 1.00 1.00 H new ATOM 0 HG12 ILE A 465 48.025 -14.947 -11.483 1.00 1.00 H new ATOM 0 HG13 ILE A 465 46.705 -15.967 -10.948 1.00 1.00 H new ATOM 0 HG21 ILE A 465 46.823 -12.265 -11.581 1.00 1.00 H new ATOM 0 HG22 ILE A 465 46.941 -11.839 -9.858 1.00 1.00 H new ATOM 0 HG23 ILE A 465 48.286 -12.684 -10.659 1.00 1.00 H new ATOM 0 HD11 ILE A 465 46.455 -15.399 -13.351 1.00 1.00 H new ATOM 0 HD12 ILE A 465 45.119 -14.702 -12.403 1.00 1.00 H new ATOM 0 HD13 ILE A 465 46.460 -13.666 -12.947 1.00 1.00 H new