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 91:sc= 0.761 USER MOD Single : A 463 CYS SG : rot -38:sc= -0.279 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.954 13.813 2.003 1.00 1.00 N ATOM 210 CA TRP A 443 29.105 13.164 0.691 1.00 1.00 C ATOM 211 C TRP A 443 30.583 12.994 0.275 1.00 1.00 C ATOM 212 O TRP A 443 30.935 11.984 -0.343 1.00 1.00 O ATOM 213 CB TRP A 443 28.307 13.949 -0.374 1.00 1.00 C ATOM 214 CG TRP A 443 28.745 15.383 -0.447 1.00 1.00 C ATOM 215 CD1 TRP A 443 28.218 16.398 0.277 1.00 1.00 C ATOM 216 CD2 TRP A 443 29.741 15.982 -1.332 1.00 1.00 C ATOM 217 NE1 TRP A 443 28.861 17.577 -0.070 1.00 1.00 N ATOM 218 CE2 TRP A 443 29.803 17.372 -1.065 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.597 15.456 -2.320 1.00 1.00 C ATOM 220 CZ2 TRP A 443 30.682 18.213 -1.754 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.480 16.299 -3.021 1.00 1.00 C ATOM 222 CH2 TRP A 443 31.522 17.675 -2.737 1.00 1.00 C ATOM 0 HA TRP A 443 28.699 12.156 0.771 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.438 13.478 -1.348 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.244 13.904 -0.139 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.426 16.305 1.006 1.00 1.00 H new ATOM 0 HE1 TRP A 443 28.665 18.483 0.355 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.576 14.399 -2.541 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 30.713 19.269 -1.530 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 32.128 15.887 -3.780 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.202 18.317 -3.277 1.00 1.00 H new ATOM 233 N VAL A 444 31.457 13.964 0.602 1.00 1.00 N ATOM 234 CA VAL A 444 32.873 13.820 0.216 1.00 1.00 C ATOM 235 C VAL A 444 33.508 12.637 0.947 1.00 1.00 C ATOM 236 O VAL A 444 34.318 11.905 0.375 1.00 1.00 O ATOM 237 CB VAL A 444 33.689 15.103 0.477 1.00 1.00 C ATOM 238 CG1 VAL A 444 33.234 16.205 -0.475 1.00 1.00 C ATOM 239 CG2 VAL A 444 33.486 15.590 1.910 1.00 1.00 C ATOM 0 H VAL A 444 31.224 14.818 1.109 1.00 1.00 H new ATOM 0 HA VAL A 444 32.892 13.636 -0.858 1.00 1.00 H new ATOM 0 HB VAL A 444 34.742 14.873 0.318 1.00 1.00 H new ATOM 0 HG11 VAL A 444 33.813 17.110 -0.288 1.00 1.00 H new ATOM 0 HG12 VAL A 444 33.388 15.883 -1.505 1.00 1.00 H new ATOM 0 HG13 VAL A 444 32.176 16.411 -0.314 1.00 1.00 H new ATOM 0 HG21 VAL A 444 34.070 16.496 2.073 1.00 1.00 H new ATOM 0 HG22 VAL A 444 32.430 15.805 2.075 1.00 1.00 H new ATOM 0 HG23 VAL A 444 33.812 14.818 2.606 1.00 1.00 H new ATOM 249 N LEU A 445 33.136 12.461 2.215 1.00 1.00 N ATOM 250 CA LEU A 445 33.672 11.374 3.025 1.00 1.00 C ATOM 251 C LEU A 445 33.285 10.024 2.432 1.00 1.00 C ATOM 252 O LEU A 445 34.088 9.088 2.373 1.00 1.00 O ATOM 253 CB LEU A 445 33.135 11.488 4.460 1.00 1.00 C ATOM 254 CG LEU A 445 33.667 10.341 5.330 1.00 1.00 C ATOM 255 CD1 LEU A 445 35.197 10.355 5.339 1.00 1.00 C ATOM 256 CD2 LEU A 445 33.147 10.516 6.760 1.00 1.00 C ATOM 0 H LEU A 445 32.466 13.058 2.700 1.00 1.00 H new ATOM 0 HA LEU A 445 34.759 11.448 3.037 1.00 1.00 H new ATOM 0 HB2 LEU A 445 33.431 12.445 4.890 1.00 1.00 H new ATOM 0 HB3 LEU A 445 32.045 11.467 4.449 1.00 1.00 H new ATOM 0 HG LEU A 445 33.324 9.390 4.923 1.00 1.00 H new ATOM 0 HD11 LEU A 445 35.565 9.537 5.959 1.00 1.00 H new ATOM 0 HD12 LEU A 445 35.568 10.234 4.321 1.00 1.00 H new ATOM 0 HD13 LEU A 445 35.550 11.304 5.743 1.00 1.00 H new ATOM 0 HD21 LEU A 445 33.521 9.705 7.385 1.00 1.00 H new ATOM 0 HD22 LEU A 445 33.493 11.470 7.159 1.00 1.00 H new ATOM 0 HD23 LEU A 445 32.057 10.498 6.756 1.00 1.00 H new ATOM 268 N ALA A 446 32.024 9.939 2.009 1.00 1.00 N ATOM 269 CA ALA A 446 31.487 8.706 1.438 1.00 1.00 C ATOM 270 C ALA A 446 32.232 8.287 0.171 1.00 1.00 C ATOM 271 O ALA A 446 32.511 7.107 -0.043 1.00 1.00 O ATOM 272 CB ALA A 446 30.004 8.901 1.109 1.00 1.00 C ATOM 0 H ALA A 446 31.356 10.709 2.051 1.00 1.00 H new ATOM 0 HA ALA A 446 31.615 7.916 2.178 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.602 7.982 0.683 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.459 9.148 2.020 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.895 9.713 0.390 1.00 1.00 H new ATOM 278 N LEU A 447 32.530 9.280 -0.671 1.00 1.00 N ATOM 279 CA LEU A 447 33.215 9.039 -1.941 1.00 1.00 C ATOM 280 C LEU A 447 34.600 8.443 -1.712 1.00 1.00 C ATOM 281 O LEU A 447 35.029 7.545 -2.439 1.00 1.00 O ATOM 282 CB LEU A 447 33.342 10.352 -2.720 1.00 1.00 C ATOM 283 CG LEU A 447 31.961 10.807 -3.207 1.00 1.00 C ATOM 284 CD1 LEU A 447 32.067 12.214 -3.800 1.00 1.00 C ATOM 285 CD2 LEU A 447 31.433 9.845 -4.281 1.00 1.00 C ATOM 0 H LEU A 447 32.307 10.259 -0.495 1.00 1.00 H new ATOM 0 HA LEU A 447 32.625 8.326 -2.517 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.784 11.120 -2.085 1.00 1.00 H new ATOM 0 HB3 LEU A 447 34.011 10.217 -3.570 1.00 1.00 H new ATOM 0 HG LEU A 447 31.273 10.811 -2.362 1.00 1.00 H new ATOM 0 HD11 LEU A 447 31.086 12.538 -4.146 1.00 1.00 H new ATOM 0 HD12 LEU A 447 32.429 12.904 -3.038 1.00 1.00 H new ATOM 0 HD13 LEU A 447 32.763 12.204 -4.639 1.00 1.00 H new ATOM 0 HD21 LEU A 447 30.452 10.179 -4.618 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.121 9.830 -5.126 1.00 1.00 H new ATOM 0 HD23 LEU A 447 31.350 8.842 -3.862 1.00 1.00 H new ATOM 297 N ILE A 448 35.293 8.954 -0.701 1.00 1.00 N ATOM 298 CA ILE A 448 36.641 8.483 -0.381 1.00 1.00 C ATOM 299 C ILE A 448 36.617 7.007 -0.002 1.00 1.00 C ATOM 300 O ILE A 448 37.505 6.241 -0.381 1.00 1.00 O ATOM 301 CB ILE A 448 37.209 9.300 0.781 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.461 10.740 0.318 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.523 8.674 1.252 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.758 11.619 1.534 1.00 1.00 C ATOM 0 H ILE A 448 34.947 9.693 -0.088 1.00 1.00 H new ATOM 0 HA ILE A 448 37.272 8.608 -1.261 1.00 1.00 H new ATOM 0 HB ILE A 448 36.496 9.305 1.605 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.299 10.769 -0.379 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.590 11.120 -0.215 1.00 1.00 H new ATOM 0 HG21 ILE A 448 38.927 9.256 2.080 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.341 7.651 1.583 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.238 8.668 0.430 1.00 1.00 H new ATOM 0 HD11 ILE A 448 37.938 12.643 1.207 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.906 11.599 2.214 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.642 11.242 2.048 1.00 1.00 H new ATOM 316 N VAL A 449 35.615 6.628 0.785 1.00 1.00 N ATOM 317 CA VAL A 449 35.500 5.247 1.248 1.00 1.00 C ATOM 318 C VAL A 449 35.339 4.288 0.067 1.00 1.00 C ATOM 319 O VAL A 449 35.979 3.242 0.029 1.00 1.00 O ATOM 320 CB VAL A 449 34.311 5.105 2.200 1.00 1.00 C ATOM 321 CG1 VAL A 449 34.077 3.626 2.511 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.598 5.861 3.501 1.00 1.00 C ATOM 0 H VAL A 449 34.877 7.250 1.114 1.00 1.00 H new ATOM 0 HA VAL A 449 36.416 4.990 1.780 1.00 1.00 H new ATOM 0 HB VAL A 449 33.421 5.522 1.728 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.230 3.526 3.189 1.00 1.00 H new ATOM 0 HG12 VAL A 449 33.867 3.089 1.586 1.00 1.00 H new ATOM 0 HG13 VAL A 449 34.968 3.207 2.979 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.749 5.758 4.177 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.490 5.448 3.973 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.760 6.916 3.281 1.00 1.00 H new ATOM 332 N ILE A 450 34.494 4.636 -0.902 1.00 1.00 N ATOM 333 CA ILE A 450 34.288 3.770 -2.062 1.00 1.00 C ATOM 334 C ILE A 450 35.582 3.612 -2.868 1.00 1.00 C ATOM 335 O ILE A 450 35.915 2.505 -3.289 1.00 1.00 O ATOM 336 CB ILE A 450 33.191 4.333 -2.979 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.904 4.574 -2.173 1.00 1.00 C ATOM 338 CG2 ILE A 450 32.913 3.355 -4.128 1.00 1.00 C ATOM 339 CD1 ILE A 450 31.446 3.289 -1.476 1.00 1.00 C ATOM 0 H ILE A 450 33.948 5.498 -0.909 1.00 1.00 H new ATOM 0 HA ILE A 450 33.979 2.795 -1.687 1.00 1.00 H new ATOM 0 HB ILE A 450 33.532 5.281 -3.395 1.00 1.00 H new ATOM 0 HG12 ILE A 450 32.076 5.354 -1.431 1.00 1.00 H new ATOM 0 HG13 ILE A 450 31.117 4.933 -2.836 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.134 3.763 -4.772 1.00 1.00 H new ATOM 0 HG22 ILE A 450 33.824 3.207 -4.708 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.583 2.399 -3.721 1.00 1.00 H new ATOM 0 HD11 ILE A 450 30.534 3.486 -0.913 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.252 2.519 -2.223 1.00 1.00 H new ATOM 0 HD13 ILE A 450 32.226 2.946 -0.796 1.00 1.00 H new ATOM 351 N PHE A 451 36.304 4.714 -3.087 1.00 1.00 N ATOM 352 CA PHE A 451 37.541 4.607 -3.861 1.00 1.00 C ATOM 353 C PHE A 451 38.509 3.642 -3.180 1.00 1.00 C ATOM 354 O PHE A 451 39.079 2.762 -3.825 1.00 1.00 O ATOM 355 CB PHE A 451 38.219 5.974 -4.034 1.00 1.00 C ATOM 356 CG PHE A 451 37.437 6.832 -5.007 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.323 6.440 -6.348 1.00 1.00 C ATOM 358 CD2 PHE A 451 36.826 8.015 -4.572 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.601 7.227 -7.249 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.102 8.803 -5.476 1.00 1.00 C ATOM 361 CZ PHE A 451 35.988 8.409 -6.814 1.00 1.00 C ATOM 0 H PHE A 451 36.068 5.650 -2.756 1.00 1.00 H new ATOM 0 HA PHE A 451 37.278 4.228 -4.848 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.288 6.477 -3.070 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.238 5.838 -4.397 1.00 1.00 H new ATOM 0 HD1 PHE A 451 37.794 5.528 -6.685 1.00 1.00 H new ATOM 0 HD2 PHE A 451 36.913 8.320 -3.540 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.515 6.924 -8.282 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.631 9.715 -5.140 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.428 9.016 -7.510 1.00 1.00 H new ATOM 371 N LEU A 452 38.674 3.798 -1.870 1.00 1.00 N ATOM 372 CA LEU A 452 39.552 2.930 -1.089 1.00 1.00 C ATOM 373 C LEU A 452 39.018 1.498 -1.070 1.00 1.00 C ATOM 374 O LEU A 452 39.787 0.537 -1.161 1.00 1.00 O ATOM 375 CB LEU A 452 39.655 3.466 0.346 1.00 1.00 C ATOM 376 CG LEU A 452 40.562 2.563 1.197 1.00 1.00 C ATOM 377 CD1 LEU A 452 41.952 2.466 0.564 1.00 1.00 C ATOM 378 CD2 LEU A 452 40.689 3.159 2.599 1.00 1.00 C ATOM 0 H LEU A 452 38.208 4.522 -1.323 1.00 1.00 H new ATOM 0 HA LEU A 452 40.540 2.923 -1.550 1.00 1.00 H new ATOM 0 HB2 LEU A 452 40.052 4.481 0.333 1.00 1.00 H new ATOM 0 HB3 LEU A 452 38.662 3.518 0.793 1.00 1.00 H new ATOM 0 HG LEU A 452 40.124 1.566 1.252 1.00 1.00 H new ATOM 0 HD11 LEU A 452 42.586 1.824 1.175 1.00 1.00 H new ATOM 0 HD12 LEU A 452 41.867 2.045 -0.438 1.00 1.00 H new ATOM 0 HD13 LEU A 452 42.394 3.460 0.503 1.00 1.00 H new ATOM 0 HD21 LEU A 452 41.331 2.523 3.208 1.00 1.00 H new ATOM 0 HD22 LEU A 452 41.124 4.156 2.532 1.00 1.00 H new ATOM 0 HD23 LEU A 452 39.702 3.223 3.058 1.00 1.00 H new ATOM 390 N THR A 453 37.700 1.365 -0.940 1.00 1.00 N ATOM 391 CA THR A 453 37.090 0.040 -0.894 1.00 1.00 C ATOM 392 C THR A 453 37.334 -0.720 -2.193 1.00 1.00 C ATOM 393 O THR A 453 37.703 -1.896 -2.176 1.00 1.00 O ATOM 394 CB THR A 453 35.584 0.165 -0.647 1.00 1.00 C ATOM 395 OG1 THR A 453 35.357 1.011 0.472 1.00 1.00 O ATOM 396 CG2 THR A 453 34.989 -1.215 -0.370 1.00 1.00 C ATOM 0 H THR A 453 37.045 2.143 -0.866 1.00 1.00 H new ATOM 0 HA THR A 453 37.549 -0.516 -0.076 1.00 1.00 H new ATOM 0 HB THR A 453 35.109 0.591 -1.531 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.254 1.936 0.167 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.917 -1.121 -0.195 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.161 -1.864 -1.229 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.464 -1.646 0.511 1.00 1.00 H new ATOM 404 N ILE A 454 37.130 -0.040 -3.316 1.00 1.00 N ATOM 405 CA ILE A 454 37.327 -0.647 -4.628 1.00 1.00 C ATOM 406 C ILE A 454 38.793 -1.020 -4.847 1.00 1.00 C ATOM 407 O ILE A 454 39.109 -2.088 -5.372 1.00 1.00 O ATOM 408 CB ILE A 454 36.877 0.329 -5.718 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.356 0.506 -5.645 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.259 -0.226 -7.091 1.00 1.00 C ATOM 411 CD1 ILE A 454 34.934 1.679 -6.531 1.00 1.00 C ATOM 0 H ILE A 454 36.828 0.934 -3.344 1.00 1.00 H new ATOM 0 HA ILE A 454 36.731 -1.558 -4.677 1.00 1.00 H new ATOM 0 HB ILE A 454 37.365 1.292 -5.568 1.00 1.00 H new ATOM 0 HG12 ILE A 454 34.857 -0.407 -5.971 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.050 0.686 -4.615 1.00 1.00 H new ATOM 0 HG21 ILE A 454 36.938 0.469 -7.867 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.340 -0.355 -7.143 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.771 -1.189 -7.243 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.852 1.804 -6.478 1.00 1.00 H new ATOM 0 HD12 ILE A 454 35.422 2.590 -6.185 1.00 1.00 H new ATOM 0 HD13 ILE A 454 35.227 1.480 -7.562 1.00 1.00 H new ATOM 423 N ALA A 455 39.672 -0.100 -4.460 1.00 1.00 N ATOM 424 CA ALA A 455 41.105 -0.311 -4.643 1.00 1.00 C ATOM 425 C ALA A 455 41.598 -1.528 -3.866 1.00 1.00 C ATOM 426 O ALA A 455 42.387 -2.321 -4.382 1.00 1.00 O ATOM 427 CB ALA A 455 41.874 0.931 -4.183 1.00 1.00 C ATOM 0 H ALA A 455 39.422 0.787 -4.023 1.00 1.00 H new ATOM 0 HA ALA A 455 41.282 -0.490 -5.703 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.943 0.769 -4.321 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.558 1.793 -4.771 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.669 1.116 -3.129 1.00 1.00 H new ATOM 433 N VAL A 456 41.135 -1.676 -2.631 1.00 1.00 N ATOM 434 CA VAL A 456 41.544 -2.803 -1.801 1.00 1.00 C ATOM 435 C VAL A 456 41.062 -4.129 -2.383 1.00 1.00 C ATOM 436 O VAL A 456 41.826 -5.093 -2.444 1.00 1.00 O ATOM 437 CB VAL A 456 40.984 -2.635 -0.388 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.242 -3.909 0.418 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.673 -1.452 0.296 1.00 1.00 C ATOM 0 H VAL A 456 40.480 -1.034 -2.184 1.00 1.00 H new ATOM 0 HA VAL A 456 42.633 -2.819 -1.771 1.00 1.00 H new ATOM 0 HB VAL A 456 39.911 -2.450 -0.442 1.00 1.00 H new ATOM 0 HG11 VAL A 456 40.843 -3.789 1.425 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.752 -4.753 -0.068 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.315 -4.094 0.472 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.274 -1.332 1.303 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.746 -1.637 0.350 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.490 -0.543 -0.278 1.00 1.00 H new ATOM 449 N LEU A 457 39.804 -4.187 -2.808 1.00 1.00 N ATOM 450 CA LEU A 457 39.271 -5.423 -3.372 1.00 1.00 C ATOM 451 C LEU A 457 40.012 -5.802 -4.651 1.00 1.00 C ATOM 452 O LEU A 457 40.355 -6.965 -4.865 1.00 1.00 O ATOM 453 CB LEU A 457 37.780 -5.256 -3.677 1.00 1.00 C ATOM 454 CG LEU A 457 36.992 -5.155 -2.367 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.545 -4.765 -2.672 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.010 -6.500 -1.626 1.00 1.00 C ATOM 0 H LEU A 457 39.145 -3.409 -2.774 1.00 1.00 H new ATOM 0 HA LEU A 457 39.409 -6.219 -2.640 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.620 -4.361 -4.278 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.422 -6.102 -4.263 1.00 1.00 H new ATOM 0 HG LEU A 457 37.456 -4.397 -1.736 1.00 1.00 H new ATOM 0 HD11 LEU A 457 34.984 -4.693 -1.741 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.528 -3.802 -3.182 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.091 -5.522 -3.311 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.446 -6.411 -0.698 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.557 -7.267 -2.254 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.040 -6.777 -1.400 1.00 1.00 H new ATOM 468 N LEU A 458 40.254 -4.802 -5.495 1.00 1.00 N ATOM 469 CA LEU A 458 40.958 -5.016 -6.755 1.00 1.00 C ATOM 470 C LEU A 458 42.395 -5.470 -6.522 1.00 1.00 C ATOM 471 O LEU A 458 42.902 -6.336 -7.234 1.00 1.00 O ATOM 472 CB LEU A 458 40.960 -3.729 -7.584 1.00 1.00 C ATOM 473 CG LEU A 458 39.543 -3.433 -8.090 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.511 -2.040 -8.718 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.121 -4.472 -9.138 1.00 1.00 C ATOM 0 H LEU A 458 39.973 -3.836 -5.329 1.00 1.00 H new ATOM 0 HA LEU A 458 40.432 -5.802 -7.296 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.321 -2.897 -6.979 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.643 -3.830 -8.427 1.00 1.00 H new ATOM 0 HG LEU A 458 38.851 -3.479 -7.249 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.505 -1.827 -9.079 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.794 -1.298 -7.972 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.211 -2.001 -9.552 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.113 -4.248 -9.487 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.812 -4.441 -9.980 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.138 -5.466 -8.692 1.00 1.00 H new ATOM 487 N ALA A 459 43.060 -4.861 -5.544 1.00 1.00 N ATOM 488 CA ALA A 459 44.450 -5.193 -5.259 1.00 1.00 C ATOM 489 C ALA A 459 44.607 -6.653 -4.851 1.00 1.00 C ATOM 490 O ALA A 459 45.547 -7.332 -5.263 1.00 1.00 O ATOM 491 CB ALA A 459 44.977 -4.294 -4.139 1.00 1.00 C ATOM 0 H ALA A 459 42.662 -4.141 -4.941 1.00 1.00 H new ATOM 0 HA ALA A 459 45.024 -5.031 -6.171 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.017 -4.546 -3.929 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.912 -3.251 -4.448 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.379 -4.444 -3.240 1.00 1.00 H new ATOM 497 N LEU A 460 43.689 -7.117 -4.011 1.00 1.00 N ATOM 498 CA LEU A 460 43.761 -8.489 -3.530 1.00 1.00 C ATOM 499 C LEU A 460 43.641 -9.480 -4.684 1.00 1.00 C ATOM 500 O LEU A 460 44.399 -10.445 -4.758 1.00 1.00 O ATOM 501 CB LEU A 460 42.640 -8.746 -2.520 1.00 1.00 C ATOM 502 CG LEU A 460 42.911 -7.956 -1.234 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.685 -8.033 -0.323 1.00 1.00 C ATOM 504 CD2 LEU A 460 44.128 -8.536 -0.498 1.00 1.00 C ATOM 0 H LEU A 460 42.901 -6.575 -3.655 1.00 1.00 H new ATOM 0 HA LEU A 460 44.729 -8.630 -3.050 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.680 -8.450 -2.944 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.575 -9.811 -2.297 1.00 1.00 H new ATOM 0 HG LEU A 460 43.116 -6.917 -1.494 1.00 1.00 H new ATOM 0 HD11 LEU A 460 41.876 -7.472 0.592 1.00 1.00 H new ATOM 0 HD12 LEU A 460 40.823 -7.608 -0.837 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.481 -9.075 -0.074 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.308 -7.965 0.413 1.00 1.00 H new ATOM 0 HD22 LEU A 460 43.935 -9.578 -0.241 1.00 1.00 H new ATOM 0 HD23 LEU A 460 45.005 -8.477 -1.143 1.00 1.00 H new ATOM 516 N ARG A 461 42.703 -9.238 -5.593 1.00 1.00 N ATOM 517 CA ARG A 461 42.528 -10.125 -6.740 1.00 1.00 C ATOM 518 C ARG A 461 43.776 -10.073 -7.627 1.00 1.00 C ATOM 519 O ARG A 461 44.316 -11.102 -8.036 1.00 1.00 O ATOM 520 CB ARG A 461 41.293 -9.671 -7.537 1.00 1.00 C ATOM 521 CG ARG A 461 40.585 -10.858 -8.219 1.00 1.00 C ATOM 522 CD ARG A 461 41.413 -11.379 -9.395 1.00 1.00 C ATOM 523 NE ARG A 461 40.705 -12.468 -10.063 1.00 1.00 N ATOM 524 CZ ARG A 461 40.951 -13.746 -9.772 1.00 1.00 C ATOM 525 NH1 ARG A 461 41.811 -14.062 -8.841 1.00 1.00 N ATOM 526 NH2 ARG A 461 40.317 -14.689 -10.415 1.00 1.00 N ATOM 0 H ARG A 461 42.060 -8.447 -5.561 1.00 1.00 H new ATOM 0 HA ARG A 461 42.384 -11.150 -6.399 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.595 -9.166 -6.869 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.594 -8.945 -8.292 1.00 1.00 H new ATOM 0 HG2 ARG A 461 40.428 -11.658 -7.496 1.00 1.00 H new ATOM 0 HG3 ARG A 461 39.601 -10.548 -8.570 1.00 1.00 H new ATOM 0 HD2 ARG A 461 41.604 -10.571 -10.102 1.00 1.00 H new ATOM 0 HD3 ARG A 461 42.383 -11.728 -9.041 1.00 1.00 H new ATOM 0 HE ARG A 461 40.004 -12.245 -10.770 1.00 1.00 H new ATOM 0 HH11 ARG A 461 42.301 -13.328 -8.329 1.00 1.00 H new ATOM 0 HH12 ARG A 461 41.992 -15.042 -8.626 1.00 1.00 H new ATOM 0 HH21 ARG A 461 39.637 -14.447 -11.136 1.00 1.00 H new ATOM 0 HH22 ARG A 461 40.501 -15.668 -10.196 1.00 1.00 H new ATOM 540 N PHE A 462 44.234 -8.853 -7.900 1.00 1.00 N ATOM 541 CA PHE A 462 45.414 -8.619 -8.725 1.00 1.00 C ATOM 542 C PHE A 462 46.653 -9.233 -8.099 1.00 1.00 C ATOM 543 O PHE A 462 47.428 -9.896 -8.775 1.00 1.00 O ATOM 544 CB PHE A 462 45.630 -7.116 -8.910 1.00 1.00 C ATOM 545 CG PHE A 462 46.848 -6.883 -9.772 1.00 1.00 C ATOM 546 CD1 PHE A 462 46.786 -7.123 -11.150 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.039 -6.429 -9.192 1.00 1.00 C ATOM 548 CE1 PHE A 462 47.915 -6.907 -11.949 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.168 -6.214 -9.991 1.00 1.00 C ATOM 550 CZ PHE A 462 49.106 -6.452 -11.370 1.00 1.00 C ATOM 0 H PHE A 462 43.796 -7.999 -7.554 1.00 1.00 H new ATOM 0 HA PHE A 462 45.246 -9.091 -9.693 1.00 1.00 H new ATOM 0 HB2 PHE A 462 44.752 -6.666 -9.374 1.00 1.00 H new ATOM 0 HB3 PHE A 462 45.760 -6.635 -7.941 1.00 1.00 H new ATOM 0 HD1 PHE A 462 45.868 -7.475 -11.596 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.086 -6.245 -8.129 1.00 1.00 H new ATOM 0 HE1 PHE A 462 47.867 -7.091 -13.012 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.087 -5.865 -9.544 1.00 1.00 H new ATOM 0 HZ PHE A 462 49.977 -6.285 -11.987 1.00 1.00 H new ATOM 560 N CYS A 463 46.829 -9.023 -6.804 1.00 1.00 N ATOM 561 CA CYS A 463 47.965 -9.571 -6.085 1.00 1.00 C ATOM 562 C CYS A 463 47.715 -11.032 -5.745 1.00 1.00 C ATOM 563 O CYS A 463 48.644 -11.781 -5.445 1.00 1.00 O ATOM 564 CB CYS A 463 48.200 -8.765 -4.809 1.00 1.00 C ATOM 565 SG CYS A 463 47.263 -9.505 -3.454 1.00 1.00 S ATOM 0 H CYS A 463 46.193 -8.472 -6.227 1.00 1.00 H new ATOM 0 HA CYS A 463 48.852 -9.509 -6.716 1.00 1.00 H new ATOM 0 HB2 CYS A 463 49.262 -8.749 -4.566 1.00 1.00 H new ATOM 0 HB3 CYS A 463 47.892 -7.730 -4.957 1.00 1.00 H new ATOM 0 HG CYS A 463 46.115 -9.923 -3.898 1.00 1.00 H new ATOM 571 N GLY A 464 46.445 -11.426 -5.789 1.00 1.00 N ATOM 572 CA GLY A 464 46.084 -12.800 -5.472 1.00 1.00 C ATOM 573 C GLY A 464 46.713 -13.777 -6.458 1.00 1.00 C ATOM 574 O GLY A 464 47.279 -14.793 -6.056 1.00 1.00 O ATOM 0 H GLY A 464 45.661 -10.822 -6.037 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.410 -13.040 -4.460 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.999 -12.907 -5.491 1.00 1.00 H new ATOM 578 N ILE A 465 46.619 -13.471 -7.748 1.00 1.00 N ATOM 579 CA ILE A 465 47.193 -14.346 -8.767 1.00 1.00 C ATOM 580 C ILE A 465 48.720 -14.364 -8.659 1.00 1.00 C ATOM 581 O ILE A 465 49.346 -15.411 -8.822 1.00 1.00 O ATOM 582 CB ILE A 465 46.773 -13.893 -10.172 1.00 1.00 C ATOM 583 CG1 ILE A 465 47.154 -14.968 -11.195 1.00 1.00 C ATOM 584 CG2 ILE A 465 47.482 -12.590 -10.530 1.00 1.00 C ATOM 585 CD1 ILE A 465 46.493 -14.651 -12.537 1.00 1.00 C ATOM 0 H ILE A 465 46.158 -12.636 -8.110 1.00 1.00 H new ATOM 0 HA ILE A 465 46.815 -15.354 -8.599 1.00 1.00 H new ATOM 0 HB ILE A 465 45.694 -13.737 -10.186 1.00 1.00 H new ATOM 0 HG12 ILE A 465 48.237 -15.007 -11.311 1.00 1.00 H new ATOM 0 HG13 ILE A 465 46.835 -15.949 -10.843 1.00 1.00 H new ATOM 0 HG21 ILE A 465 47.180 -12.274 -11.528 1.00 1.00 H new ATOM 0 HG22 ILE A 465 47.213 -11.819 -9.808 1.00 1.00 H new ATOM 0 HG23 ILE A 465 48.561 -12.745 -10.510 1.00 1.00 H new ATOM 0 HD11 ILE A 465 46.764 -15.415 -13.265 1.00 1.00 H new ATOM 0 HD12 ILE A 465 45.410 -14.634 -12.414 1.00 1.00 H new ATOM 0 HD13 ILE A 465 46.834 -13.677 -12.889 1.00 1.00 H new