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 21:sc= -0.0409 USER MOD Single : A 463 CYS SG : rot 103:sc= -0.561! USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 29.017 13.180 1.713 1.00 0.62 N ATOM 210 CA TRP A 443 29.147 12.477 0.449 1.00 0.77 C ATOM 211 C TRP A 443 30.607 12.449 0.002 1.00 0.62 C ATOM 212 O TRP A 443 31.077 11.436 -0.510 1.00 0.67 O ATOM 213 CB TRP A 443 28.228 13.075 -0.626 1.00 1.06 C ATOM 214 CG TRP A 443 28.482 14.535 -0.819 1.00 1.05 C ATOM 215 CD1 TRP A 443 27.823 15.533 -0.183 1.00 1.07 C ATOM 216 CD2 TRP A 443 29.418 15.178 -1.728 1.00 1.17 C ATOM 217 NE1 TRP A 443 28.308 16.747 -0.636 1.00 1.19 N ATOM 218 CE2 TRP A 443 29.293 16.580 -1.589 1.00 1.28 C ATOM 219 CE3 TRP A 443 30.359 14.683 -2.647 1.00 1.29 C ATOM 220 CZ2 TRP A 443 30.073 17.460 -2.337 1.00 1.51 C ATOM 221 CZ3 TRP A 443 31.145 15.566 -3.403 1.00 1.52 C ATOM 222 CH2 TRP A 443 31.003 16.952 -3.248 1.00 1.64 C ATOM 0 HA TRP A 443 28.824 11.446 0.596 1.00 0.77 H new ATOM 0 HB2 TRP A 443 28.382 12.551 -1.569 1.00 1.06 H new ATOM 0 HB3 TRP A 443 27.187 12.921 -0.342 1.00 1.06 H new ATOM 0 HD1 TRP A 443 27.047 15.403 0.556 1.00 1.07 H new ATOM 0 HE1 TRP A 443 27.978 17.654 -0.306 1.00 1.19 H new ATOM 0 HE3 TRP A 443 30.478 13.617 -2.772 1.00 1.29 H new ATOM 0 HZ2 TRP A 443 29.960 18.527 -2.213 1.00 1.51 H new ATOM 0 HZ3 TRP A 443 31.864 15.176 -4.108 1.00 1.52 H new ATOM 0 HH2 TRP A 443 31.612 17.626 -3.832 1.00 1.64 H new ATOM 233 N VAL A 444 31.340 13.536 0.243 1.00 0.55 N ATOM 234 CA VAL A 444 32.759 13.560 -0.108 1.00 0.62 C ATOM 235 C VAL A 444 33.486 12.511 0.718 1.00 0.43 C ATOM 236 O VAL A 444 34.316 11.764 0.204 1.00 0.51 O ATOM 237 CB VAL A 444 33.375 14.941 0.176 1.00 0.79 C ATOM 238 CG1 VAL A 444 34.910 14.866 0.106 1.00 1.33 C ATOM 239 CG2 VAL A 444 32.876 15.945 -0.866 1.00 1.73 C ATOM 0 H VAL A 444 30.986 14.392 0.669 1.00 0.55 H new ATOM 0 HA VAL A 444 32.860 13.350 -1.173 1.00 0.62 H new ATOM 0 HB VAL A 444 33.077 15.259 1.175 1.00 0.79 H new ATOM 0 HG11 VAL A 444 35.332 15.850 0.309 1.00 1.33 H new ATOM 0 HG12 VAL A 444 35.274 14.155 0.848 1.00 1.33 H new ATOM 0 HG13 VAL A 444 35.213 14.539 -0.889 1.00 1.33 H new ATOM 0 HG21 VAL A 444 33.312 16.924 -0.666 1.00 1.73 H new ATOM 0 HG22 VAL A 444 33.171 15.613 -1.861 1.00 1.73 H new ATOM 0 HG23 VAL A 444 31.789 16.014 -0.814 1.00 1.73 H new ATOM 249 N LEU A 445 33.170 12.472 2.007 1.00 0.24 N ATOM 250 CA LEU A 445 33.808 11.522 2.902 1.00 0.33 C ATOM 251 C LEU A 445 33.509 10.095 2.460 1.00 0.23 C ATOM 252 O LEU A 445 34.371 9.213 2.451 1.00 0.32 O ATOM 253 CB LEU A 445 33.318 11.744 4.340 1.00 0.53 C ATOM 254 CG LEU A 445 33.991 10.749 5.302 1.00 1.37 C ATOM 255 CD1 LEU A 445 35.522 10.891 5.237 1.00 1.96 C ATOM 256 CD2 LEU A 445 33.508 11.036 6.730 1.00 1.90 C ATOM 0 H LEU A 445 32.483 13.082 2.450 1.00 0.24 H new ATOM 0 HA LEU A 445 34.886 11.678 2.868 1.00 0.33 H new ATOM 0 HB2 LEU A 445 33.539 12.765 4.651 1.00 0.53 H new ATOM 0 HB3 LEU A 445 32.235 11.624 4.383 1.00 0.53 H new ATOM 0 HG LEU A 445 33.724 9.732 5.013 1.00 1.37 H new ATOM 0 HD11 LEU A 445 35.983 10.180 5.923 1.00 1.96 H new ATOM 0 HD12 LEU A 445 35.863 10.689 4.222 1.00 1.96 H new ATOM 0 HD13 LEU A 445 35.806 11.905 5.520 1.00 1.96 H new ATOM 0 HD21 LEU A 445 33.979 10.336 7.421 1.00 1.90 H new ATOM 0 HD22 LEU A 445 33.776 12.055 7.007 1.00 1.90 H new ATOM 0 HD23 LEU A 445 32.425 10.920 6.778 1.00 1.90 H new ATOM 268 N ALA A 446 32.231 9.898 2.138 1.00 0.30 N ATOM 269 CA ALA A 446 31.729 8.594 1.734 1.00 0.51 C ATOM 270 C ALA A 446 32.356 8.114 0.424 1.00 0.43 C ATOM 271 O ALA A 446 32.652 6.932 0.265 1.00 0.47 O ATOM 272 CB ALA A 446 30.187 8.642 1.612 1.00 0.78 C ATOM 0 H ALA A 446 31.524 10.633 2.151 1.00 0.30 H new ATOM 0 HA ALA A 446 32.012 7.876 2.504 1.00 0.51 H new ATOM 0 HB1 ALA A 446 29.815 7.663 1.309 1.00 0.78 H new ATOM 0 HB2 ALA A 446 29.754 8.912 2.575 1.00 0.78 H new ATOM 0 HB3 ALA A 446 29.904 9.384 0.866 1.00 0.78 H new ATOM 278 N LEU A 447 32.536 9.043 -0.518 1.00 0.47 N ATOM 279 CA LEU A 447 33.103 8.712 -1.817 1.00 0.61 C ATOM 280 C LEU A 447 34.523 8.191 -1.666 1.00 0.45 C ATOM 281 O LEU A 447 34.952 7.266 -2.355 1.00 0.49 O ATOM 282 CB LEU A 447 33.099 9.936 -2.747 1.00 0.87 C ATOM 283 CG LEU A 447 31.695 10.176 -3.337 1.00 1.13 C ATOM 284 CD1 LEU A 447 31.706 11.493 -4.128 1.00 1.84 C ATOM 285 CD2 LEU A 447 31.291 9.015 -4.276 1.00 1.52 C ATOM 0 H LEU A 447 32.296 10.027 -0.401 1.00 0.47 H new ATOM 0 HA LEU A 447 32.483 7.933 -2.260 1.00 0.61 H new ATOM 0 HB2 LEU A 447 33.421 10.818 -2.194 1.00 0.87 H new ATOM 0 HB3 LEU A 447 33.816 9.786 -3.554 1.00 0.87 H new ATOM 0 HG LEU A 447 30.972 10.230 -2.523 1.00 1.13 H new ATOM 0 HD11 LEU A 447 30.717 11.672 -4.550 1.00 1.84 H new ATOM 0 HD12 LEU A 447 31.971 12.315 -3.463 1.00 1.84 H new ATOM 0 HD13 LEU A 447 32.438 11.428 -4.933 1.00 1.84 H new ATOM 0 HD21 LEU A 447 30.297 9.204 -4.682 1.00 1.52 H new ATOM 0 HD22 LEU A 447 32.009 8.942 -5.093 1.00 1.52 H new ATOM 0 HD23 LEU A 447 31.282 8.080 -3.716 1.00 1.52 H new ATOM 297 N ILE A 448 35.243 8.838 -0.752 1.00 0.40 N ATOM 298 CA ILE A 448 36.629 8.493 -0.491 1.00 0.54 C ATOM 299 C ILE A 448 36.735 7.049 -0.031 1.00 0.43 C ATOM 300 O ILE A 448 37.629 6.317 -0.455 1.00 0.54 O ATOM 301 CB ILE A 448 37.216 9.444 0.559 1.00 0.74 C ATOM 302 CG1 ILE A 448 37.344 10.843 -0.057 1.00 0.92 C ATOM 303 CG2 ILE A 448 38.600 8.952 0.994 1.00 0.98 C ATOM 304 CD1 ILE A 448 37.662 11.872 1.033 1.00 1.20 C ATOM 0 H ILE A 448 34.885 9.604 -0.182 1.00 0.40 H new ATOM 0 HA ILE A 448 37.202 8.599 -1.412 1.00 0.54 H new ATOM 0 HB ILE A 448 36.561 9.476 1.429 1.00 0.74 H new ATOM 0 HG12 ILE A 448 38.131 10.846 -0.811 1.00 0.92 H new ATOM 0 HG13 ILE A 448 36.417 11.112 -0.563 1.00 0.92 H new ATOM 0 HG21 ILE A 448 39.010 9.633 1.740 1.00 0.98 H new ATOM 0 HG22 ILE A 448 38.513 7.954 1.423 1.00 0.98 H new ATOM 0 HG23 ILE A 448 39.263 8.919 0.129 1.00 0.98 H new ATOM 0 HD11 ILE A 448 37.751 12.861 0.585 1.00 1.20 H new ATOM 0 HD12 ILE A 448 36.861 11.879 1.772 1.00 1.20 H new ATOM 0 HD13 ILE A 448 38.601 11.609 1.519 1.00 1.20 H new ATOM 316 N VAL A 449 35.815 6.645 0.843 1.00 0.35 N ATOM 317 CA VAL A 449 35.805 5.287 1.365 1.00 0.53 C ATOM 318 C VAL A 449 35.613 4.275 0.239 1.00 0.39 C ATOM 319 O VAL A 449 36.338 3.287 0.165 1.00 0.49 O ATOM 320 CB VAL A 449 34.677 5.135 2.392 1.00 0.75 C ATOM 321 CG1 VAL A 449 34.575 3.675 2.844 1.00 1.32 C ATOM 322 CG2 VAL A 449 34.969 6.020 3.607 1.00 0.97 C ATOM 0 H VAL A 449 35.069 7.241 1.202 1.00 0.35 H new ATOM 0 HA VAL A 449 36.765 5.095 1.844 1.00 0.53 H new ATOM 0 HB VAL A 449 33.735 5.437 1.934 1.00 0.75 H new ATOM 0 HG11 VAL A 449 33.771 3.575 3.574 1.00 1.32 H new ATOM 0 HG12 VAL A 449 34.364 3.041 1.983 1.00 1.32 H new ATOM 0 HG13 VAL A 449 35.517 3.368 3.298 1.00 1.32 H new ATOM 0 HG21 VAL A 449 34.167 5.912 4.337 1.00 0.97 H new ATOM 0 HG22 VAL A 449 35.914 5.718 4.059 1.00 0.97 H new ATOM 0 HG23 VAL A 449 35.034 7.061 3.291 1.00 0.97 H new ATOM 332 N ILE A 450 34.644 4.519 -0.643 1.00 0.31 N ATOM 333 CA ILE A 450 34.389 3.605 -1.753 1.00 0.43 C ATOM 334 C ILE A 450 35.599 3.549 -2.678 1.00 0.27 C ATOM 335 O ILE A 450 35.971 2.467 -3.133 1.00 0.30 O ATOM 336 CB ILE A 450 33.146 4.038 -2.541 1.00 0.68 C ATOM 337 CG1 ILE A 450 31.961 4.182 -1.585 1.00 1.02 C ATOM 338 CG2 ILE A 450 32.799 2.978 -3.592 1.00 1.00 C ATOM 339 CD1 ILE A 450 30.718 4.616 -2.367 1.00 1.78 C ATOM 0 H ILE A 450 34.030 5.333 -0.611 1.00 0.31 H new ATOM 0 HA ILE A 450 34.209 2.612 -1.342 1.00 0.43 H new ATOM 0 HB ILE A 450 33.353 4.990 -3.031 1.00 0.68 H new ATOM 0 HG12 ILE A 450 31.772 3.235 -1.079 1.00 1.02 H new ATOM 0 HG13 ILE A 450 32.191 4.916 -0.813 1.00 1.02 H new ATOM 0 HG21 ILE A 450 31.915 3.292 -4.148 1.00 1.00 H new ATOM 0 HG22 ILE A 450 33.637 2.859 -4.279 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.598 2.028 -3.098 1.00 1.00 H new ATOM 0 HD11 ILE A 450 29.875 4.718 -1.683 1.00 1.78 H new ATOM 0 HD12 ILE A 450 30.909 5.573 -2.852 1.00 1.78 H new ATOM 0 HD13 ILE A 450 30.484 3.866 -3.123 1.00 1.78 H new ATOM 351 N PHE A 451 36.214 4.689 -2.969 1.00 0.32 N ATOM 352 CA PHE A 451 37.370 4.655 -3.857 1.00 0.53 C ATOM 353 C PHE A 451 38.401 3.670 -3.305 1.00 0.46 C ATOM 354 O PHE A 451 38.901 2.799 -4.017 1.00 0.50 O ATOM 355 CB PHE A 451 37.992 6.057 -4.010 1.00 0.78 C ATOM 356 CG PHE A 451 37.216 6.861 -5.039 1.00 0.95 C ATOM 357 CD1 PHE A 451 37.174 6.431 -6.373 1.00 1.18 C ATOM 358 CD2 PHE A 451 36.541 8.030 -4.663 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.460 7.167 -7.325 1.00 1.41 C ATOM 360 CE2 PHE A 451 35.826 8.765 -5.617 1.00 1.22 C ATOM 361 CZ PHE A 451 35.785 8.333 -6.947 1.00 1.40 C ATOM 0 H PHE A 451 35.948 5.610 -2.622 1.00 0.32 H new ATOM 0 HA PHE A 451 37.047 4.327 -4.845 1.00 0.53 H new ATOM 0 HB2 PHE A 451 37.983 6.574 -3.051 1.00 0.78 H new ATOM 0 HB3 PHE A 451 39.035 5.970 -4.316 1.00 0.78 H new ATOM 0 HD1 PHE A 451 37.693 5.531 -6.666 1.00 1.18 H new ATOM 0 HD2 PHE A 451 36.572 8.365 -3.637 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.430 6.835 -8.352 1.00 1.41 H new ATOM 0 HE2 PHE A 451 35.306 9.666 -5.326 1.00 1.22 H new ATOM 0 HZ PHE A 451 35.232 8.899 -7.682 1.00 1.40 H new ATOM 371 N LEU A 452 38.683 3.814 -2.013 1.00 0.48 N ATOM 372 CA LEU A 452 39.624 2.934 -1.326 1.00 0.63 C ATOM 373 C LEU A 452 39.049 1.520 -1.215 1.00 0.51 C ATOM 374 O LEU A 452 39.786 0.541 -1.327 1.00 0.59 O ATOM 375 CB LEU A 452 39.912 3.473 0.081 1.00 0.83 C ATOM 376 CG LEU A 452 40.878 4.667 0.010 1.00 1.62 C ATOM 377 CD1 LEU A 452 40.946 5.332 1.389 1.00 2.15 C ATOM 378 CD2 LEU A 452 42.292 4.207 -0.413 1.00 2.18 C ATOM 0 H LEU A 452 38.272 4.534 -1.419 1.00 0.48 H new ATOM 0 HA LEU A 452 40.548 2.900 -1.903 1.00 0.63 H new ATOM 0 HB2 LEU A 452 38.981 3.778 0.558 1.00 0.83 H new ATOM 0 HB3 LEU A 452 40.343 2.685 0.698 1.00 0.83 H new ATOM 0 HG LEU A 452 40.512 5.375 -0.734 1.00 1.62 H new ATOM 0 HD11 LEU A 452 41.629 6.181 1.350 1.00 2.15 H new ATOM 0 HD12 LEU A 452 39.953 5.678 1.675 1.00 2.15 H new ATOM 0 HD13 LEU A 452 41.305 4.611 2.123 1.00 2.15 H new ATOM 0 HD21 LEU A 452 42.957 5.069 -0.456 1.00 2.18 H new ATOM 0 HD22 LEU A 452 42.674 3.490 0.314 1.00 2.18 H new ATOM 0 HD23 LEU A 452 42.243 3.737 -1.395 1.00 2.18 H new ATOM 390 N THR A 453 37.739 1.412 -1.005 1.00 0.39 N ATOM 391 CA THR A 453 37.120 0.092 -0.888 1.00 0.47 C ATOM 392 C THR A 453 37.367 -0.725 -2.151 1.00 0.36 C ATOM 393 O THR A 453 37.762 -1.888 -2.084 1.00 0.47 O ATOM 394 CB THR A 453 35.608 0.217 -0.669 1.00 0.55 C ATOM 395 OG1 THR A 453 35.349 1.172 0.349 1.00 0.94 O ATOM 396 CG2 THR A 453 35.036 -1.139 -0.245 1.00 1.05 C ATOM 0 H THR A 453 37.098 2.200 -0.914 1.00 0.39 H new ATOM 0 HA THR A 453 37.569 -0.410 -0.031 1.00 0.47 H new ATOM 0 HB THR A 453 35.138 0.538 -1.598 1.00 0.55 H new ATOM 0 HG1 THR A 453 36.126 1.760 0.451 1.00 0.94 H new ATOM 0 HG21 THR A 453 33.961 -1.048 -0.090 1.00 1.05 H new ATOM 0 HG22 THR A 453 35.229 -1.875 -1.025 1.00 1.05 H new ATOM 0 HG23 THR A 453 35.511 -1.460 0.682 1.00 1.05 H new ATOM 404 N ILE A 454 37.128 -0.102 -3.302 1.00 0.19 N ATOM 405 CA ILE A 454 37.318 -0.753 -4.588 1.00 0.18 C ATOM 406 C ILE A 454 38.793 -1.060 -4.835 1.00 0.10 C ATOM 407 O ILE A 454 39.164 -2.129 -5.320 1.00 0.11 O ATOM 408 CB ILE A 454 36.766 0.143 -5.704 1.00 0.31 C ATOM 409 CG1 ILE A 454 35.239 0.208 -5.586 1.00 1.02 C ATOM 410 CG2 ILE A 454 37.157 -0.419 -7.077 1.00 0.95 C ATOM 411 CD1 ILE A 454 34.701 1.307 -6.504 1.00 1.41 C ATOM 0 H ILE A 454 36.800 0.862 -3.366 1.00 0.19 H new ATOM 0 HA ILE A 454 36.777 -1.699 -4.583 1.00 0.18 H new ATOM 0 HB ILE A 454 37.186 1.144 -5.604 1.00 0.31 H new ATOM 0 HG12 ILE A 454 34.802 -0.753 -5.857 1.00 1.02 H new ATOM 0 HG13 ILE A 454 34.952 0.409 -4.554 1.00 1.02 H new ATOM 0 HG21 ILE A 454 36.759 0.226 -7.861 1.00 0.95 H new ATOM 0 HG22 ILE A 454 38.243 -0.460 -7.157 1.00 0.95 H new ATOM 0 HG23 ILE A 454 36.747 -1.422 -7.190 1.00 0.95 H new ATOM 0 HD11 ILE A 454 33.615 1.353 -6.419 1.00 1.41 H new ATOM 0 HD12 ILE A 454 35.128 2.266 -6.212 1.00 1.41 H new ATOM 0 HD13 ILE A 454 34.976 1.086 -7.535 1.00 1.41 H new ATOM 423 N ALA A 455 39.611 -0.066 -4.497 1.00 0.20 N ATOM 424 CA ALA A 455 41.054 -0.168 -4.683 1.00 0.34 C ATOM 425 C ALA A 455 41.621 -1.391 -3.973 1.00 0.37 C ATOM 426 O ALA A 455 42.377 -2.161 -4.564 1.00 0.40 O ATOM 427 CB ALA A 455 41.735 1.093 -4.148 1.00 0.47 C ATOM 0 H ALA A 455 39.299 0.817 -4.094 1.00 0.20 H new ATOM 0 HA ALA A 455 41.249 -0.272 -5.750 1.00 0.34 H new ATOM 0 HB1 ALA A 455 42.813 1.012 -4.289 1.00 0.47 H new ATOM 0 HB2 ALA A 455 41.363 1.964 -4.687 1.00 0.47 H new ATOM 0 HB3 ALA A 455 41.515 1.202 -3.086 1.00 0.47 H new ATOM 433 N VAL A 456 41.253 -1.576 -2.711 1.00 0.39 N ATOM 434 CA VAL A 456 41.734 -2.716 -1.940 1.00 0.45 C ATOM 435 C VAL A 456 41.186 -4.018 -2.513 1.00 0.41 C ATOM 436 O VAL A 456 41.927 -4.995 -2.638 1.00 0.44 O ATOM 437 CB VAL A 456 41.305 -2.569 -0.476 1.00 0.51 C ATOM 438 CG1 VAL A 456 41.672 -3.835 0.303 1.00 0.91 C ATOM 439 CG2 VAL A 456 42.020 -1.366 0.144 1.00 0.96 C ATOM 0 H VAL A 456 40.626 -0.954 -2.201 1.00 0.39 H new ATOM 0 HA VAL A 456 42.822 -2.743 -1.997 1.00 0.45 H new ATOM 0 HB VAL A 456 40.226 -2.419 -0.431 1.00 0.51 H new ATOM 0 HG11 VAL A 456 41.365 -3.724 1.343 1.00 0.91 H new ATOM 0 HG12 VAL A 456 41.163 -4.693 -0.136 1.00 0.91 H new ATOM 0 HG13 VAL A 456 42.750 -3.990 0.258 1.00 0.91 H new ATOM 0 HG21 VAL A 456 41.716 -1.259 1.185 1.00 0.96 H new ATOM 0 HG22 VAL A 456 43.098 -1.518 0.094 1.00 0.96 H new ATOM 0 HG23 VAL A 456 41.755 -0.463 -0.405 1.00 0.96 H new ATOM 449 N LEU A 457 39.906 -4.047 -2.869 1.00 0.34 N ATOM 450 CA LEU A 457 39.324 -5.262 -3.428 1.00 0.31 C ATOM 451 C LEU A 457 40.013 -5.634 -4.742 1.00 0.27 C ATOM 452 O LEU A 457 40.346 -6.798 -4.969 1.00 0.28 O ATOM 453 CB LEU A 457 37.819 -5.070 -3.663 1.00 0.27 C ATOM 454 CG LEU A 457 37.072 -5.011 -2.315 1.00 0.34 C ATOM 455 CD1 LEU A 457 35.710 -4.341 -2.516 1.00 0.61 C ATOM 456 CD2 LEU A 457 36.834 -6.428 -1.766 1.00 0.54 C ATOM 0 H LEU A 457 39.263 -3.260 -2.783 1.00 0.34 H new ATOM 0 HA LEU A 457 39.472 -6.073 -2.715 1.00 0.31 H new ATOM 0 HB2 LEU A 457 37.645 -4.151 -4.224 1.00 0.27 H new ATOM 0 HB3 LEU A 457 37.430 -5.890 -4.267 1.00 0.27 H new ATOM 0 HG LEU A 457 37.680 -4.444 -1.610 1.00 0.34 H new ATOM 0 HD11 LEU A 457 35.181 -4.299 -1.564 1.00 0.61 H new ATOM 0 HD12 LEU A 457 35.855 -3.330 -2.896 1.00 0.61 H new ATOM 0 HD13 LEU A 457 35.123 -4.917 -3.232 1.00 0.61 H new ATOM 0 HD21 LEU A 457 36.306 -6.366 -0.815 1.00 0.54 H new ATOM 0 HD22 LEU A 457 36.235 -6.998 -2.477 1.00 0.54 H new ATOM 0 HD23 LEU A 457 37.792 -6.926 -1.617 1.00 0.54 H new ATOM 468 N LEU A 458 40.244 -4.635 -5.599 1.00 0.25 N ATOM 469 CA LEU A 458 40.917 -4.858 -6.876 1.00 0.23 C ATOM 470 C LEU A 458 42.363 -5.267 -6.650 1.00 0.25 C ATOM 471 O LEU A 458 42.900 -6.127 -7.349 1.00 0.24 O ATOM 472 CB LEU A 458 40.898 -3.585 -7.727 1.00 0.24 C ATOM 473 CG LEU A 458 39.482 -3.317 -8.257 1.00 0.29 C ATOM 474 CD1 LEU A 458 39.456 -1.935 -8.927 1.00 0.73 C ATOM 475 CD2 LEU A 458 39.069 -4.412 -9.277 1.00 0.63 C ATOM 0 H LEU A 458 39.974 -3.666 -5.429 1.00 0.25 H new ATOM 0 HA LEU A 458 40.384 -5.654 -7.396 1.00 0.23 H new ATOM 0 HB2 LEU A 458 41.237 -2.737 -7.132 1.00 0.24 H new ATOM 0 HB3 LEU A 458 41.592 -3.687 -8.561 1.00 0.24 H new ATOM 0 HG LEU A 458 38.774 -3.339 -7.428 1.00 0.29 H new ATOM 0 HD11 LEU A 458 38.455 -1.734 -9.307 1.00 0.73 H new ATOM 0 HD12 LEU A 458 39.727 -1.172 -8.198 1.00 0.73 H new ATOM 0 HD13 LEU A 458 40.168 -1.917 -9.752 1.00 0.73 H new ATOM 0 HD21 LEU A 458 38.063 -4.207 -9.643 1.00 0.63 H new ATOM 0 HD22 LEU A 458 39.767 -4.411 -10.114 1.00 0.63 H new ATOM 0 HD23 LEU A 458 39.087 -5.387 -8.791 1.00 0.63 H new ATOM 487 N ALA A 459 42.992 -4.613 -5.680 1.00 0.29 N ATOM 488 CA ALA A 459 44.385 -4.875 -5.370 1.00 0.32 C ATOM 489 C ALA A 459 44.592 -6.351 -5.079 1.00 0.32 C ATOM 490 O ALA A 459 45.545 -6.964 -5.548 1.00 0.32 O ATOM 491 CB ALA A 459 44.809 -4.046 -4.153 1.00 0.34 C ATOM 0 H ALA A 459 42.556 -3.898 -5.097 1.00 0.29 H new ATOM 0 HA ALA A 459 44.994 -4.596 -6.230 1.00 0.32 H new ATOM 0 HB1 ALA A 459 45.856 -4.246 -3.924 1.00 0.34 H new ATOM 0 HB2 ALA A 459 44.681 -2.986 -4.373 1.00 0.34 H new ATOM 0 HB3 ALA A 459 44.192 -4.316 -3.296 1.00 0.34 H new ATOM 497 N LEU A 460 43.698 -6.886 -4.257 1.00 0.32 N ATOM 498 CA LEU A 460 43.780 -8.276 -3.839 1.00 0.32 C ATOM 499 C LEU A 460 43.632 -9.268 -5.001 1.00 0.32 C ATOM 500 O LEU A 460 44.340 -10.273 -5.063 1.00 0.29 O ATOM 501 CB LEU A 460 42.698 -8.558 -2.791 1.00 0.34 C ATOM 502 CG LEU A 460 43.009 -7.807 -1.483 1.00 0.44 C ATOM 503 CD1 LEU A 460 41.767 -7.836 -0.586 1.00 1.12 C ATOM 504 CD2 LEU A 460 44.189 -8.467 -0.739 1.00 0.78 C ATOM 0 H LEU A 460 42.906 -6.375 -3.867 1.00 0.32 H new ATOM 0 HA LEU A 460 44.776 -8.422 -3.421 1.00 0.32 H new ATOM 0 HB2 LEU A 460 41.724 -8.250 -3.172 1.00 0.34 H new ATOM 0 HB3 LEU A 460 42.640 -9.629 -2.598 1.00 0.34 H new ATOM 0 HG LEU A 460 43.282 -6.779 -1.723 1.00 0.44 H new ATOM 0 HD11 LEU A 460 41.977 -7.307 0.343 1.00 1.12 H new ATOM 0 HD12 LEU A 460 40.936 -7.352 -1.099 1.00 1.12 H new ATOM 0 HD13 LEU A 460 41.503 -8.870 -0.363 1.00 1.12 H new ATOM 0 HD21 LEU A 460 44.391 -7.919 0.182 1.00 0.78 H new ATOM 0 HD22 LEU A 460 43.936 -9.500 -0.499 1.00 0.78 H new ATOM 0 HD23 LEU A 460 45.075 -8.449 -1.373 1.00 0.78 H new ATOM 516 N ARG A 461 42.670 -8.998 -5.896 1.00 0.35 N ATOM 517 CA ARG A 461 42.383 -9.891 -7.028 1.00 0.37 C ATOM 518 C ARG A 461 43.468 -9.879 -8.100 1.00 0.31 C ATOM 519 O ARG A 461 44.006 -10.932 -8.444 1.00 0.25 O ATOM 520 CB ARG A 461 41.045 -9.481 -7.659 1.00 0.49 C ATOM 521 CG ARG A 461 40.639 -10.459 -8.793 1.00 0.59 C ATOM 522 CD ARG A 461 41.162 -9.986 -10.165 1.00 0.79 C ATOM 523 NE ARG A 461 40.460 -10.684 -11.238 1.00 1.49 N ATOM 524 CZ ARG A 461 40.879 -11.864 -11.690 1.00 2.35 C ATOM 525 NH1 ARG A 461 41.907 -12.448 -11.139 1.00 2.87 N ATOM 526 NH2 ARG A 461 40.254 -12.439 -12.680 1.00 3.08 N ATOM 0 H ARG A 461 42.078 -8.168 -5.858 1.00 0.35 H new ATOM 0 HA ARG A 461 42.343 -10.906 -6.632 1.00 0.37 H new ATOM 0 HB2 ARG A 461 40.269 -9.464 -6.894 1.00 0.49 H new ATOM 0 HB3 ARG A 461 41.122 -8.469 -8.057 1.00 0.49 H new ATOM 0 HG2 ARG A 461 41.032 -11.452 -8.576 1.00 0.59 H new ATOM 0 HG3 ARG A 461 39.553 -10.547 -8.827 1.00 0.59 H new ATOM 0 HD2 ARG A 461 41.019 -8.910 -10.266 1.00 0.79 H new ATOM 0 HD3 ARG A 461 42.233 -10.173 -10.239 1.00 0.79 H new ATOM 0 HE ARG A 461 39.630 -10.258 -11.651 1.00 1.49 H new ATOM 0 HH11 ARG A 461 42.391 -12.001 -10.361 1.00 2.87 H new ATOM 0 HH12 ARG A 461 42.227 -13.352 -11.486 1.00 2.87 H new ATOM 0 HH21 ARG A 461 39.446 -11.985 -13.106 1.00 3.08 H new ATOM 0 HH22 ARG A 461 40.573 -13.343 -13.028 1.00 3.08 H new ATOM 540 N PHE A 462 43.800 -8.705 -8.635 1.00 0.36 N ATOM 541 CA PHE A 462 44.828 -8.606 -9.664 1.00 0.38 C ATOM 542 C PHE A 462 46.077 -9.249 -9.119 1.00 0.28 C ATOM 543 O PHE A 462 46.757 -9.998 -9.817 1.00 0.31 O ATOM 544 CB PHE A 462 45.084 -7.126 -10.026 1.00 0.50 C ATOM 545 CG PHE A 462 46.498 -6.936 -10.546 1.00 0.57 C ATOM 546 CD1 PHE A 462 46.817 -7.273 -11.868 1.00 0.63 C ATOM 547 CD2 PHE A 462 47.489 -6.433 -9.694 1.00 0.60 C ATOM 548 CE1 PHE A 462 48.128 -7.106 -12.335 1.00 0.72 C ATOM 549 CE2 PHE A 462 48.797 -6.265 -10.161 1.00 0.70 C ATOM 550 CZ PHE A 462 49.117 -6.602 -11.481 1.00 0.75 C ATOM 0 H PHE A 462 43.374 -7.816 -8.374 1.00 0.36 H new ATOM 0 HA PHE A 462 44.511 -9.113 -10.576 1.00 0.38 H new ATOM 0 HB2 PHE A 462 44.367 -6.802 -10.781 1.00 0.50 H new ATOM 0 HB3 PHE A 462 44.927 -6.500 -9.148 1.00 0.50 H new ATOM 0 HD1 PHE A 462 46.054 -7.661 -12.526 1.00 0.63 H new ATOM 0 HD2 PHE A 462 47.243 -6.174 -8.675 1.00 0.60 H new ATOM 0 HE1 PHE A 462 48.376 -7.366 -13.354 1.00 0.72 H new ATOM 0 HE2 PHE A 462 49.560 -5.875 -9.503 1.00 0.70 H new ATOM 0 HZ PHE A 462 50.127 -6.473 -11.841 1.00 0.75 H new ATOM 560 N CYS A 463 46.331 -9.028 -7.852 1.00 0.22 N ATOM 561 CA CYS A 463 47.439 -9.634 -7.182 1.00 0.24 C ATOM 562 C CYS A 463 47.074 -11.078 -6.870 1.00 0.21 C ATOM 563 O CYS A 463 47.931 -11.950 -6.718 1.00 0.30 O ATOM 564 CB CYS A 463 47.700 -8.865 -5.900 1.00 0.33 C ATOM 565 SG CYS A 463 48.126 -7.156 -6.306 1.00 1.37 S ATOM 0 H CYS A 463 45.767 -8.418 -7.260 1.00 0.22 H new ATOM 0 HA CYS A 463 48.336 -9.615 -7.801 1.00 0.24 H new ATOM 0 HB2 CYS A 463 46.817 -8.890 -5.261 1.00 0.33 H new ATOM 0 HB3 CYS A 463 48.511 -9.331 -5.341 1.00 0.33 H new ATOM 0 HG CYS A 463 47.104 -6.387 -6.075 1.00 1.37 H new ATOM 571 N GLY A 464 45.762 -11.313 -6.822 1.00 0.22 N ATOM 572 CA GLY A 464 45.237 -12.646 -6.564 1.00 0.36 C ATOM 573 C GLY A 464 45.912 -13.672 -7.465 1.00 0.27 C ATOM 574 O GLY A 464 46.490 -14.629 -6.957 1.00 0.39 O ATOM 0 H GLY A 464 45.049 -10.597 -6.959 1.00 0.22 H new ATOM 0 HA2 GLY A 464 45.398 -12.910 -5.519 1.00 0.36 H new ATOM 0 HA3 GLY A 464 44.160 -12.658 -6.733 1.00 0.36 H new ATOM 578 N ILE A 465 45.864 -13.494 -8.787 1.00 0.32 N ATOM 579 CA ILE A 465 46.488 -14.411 -9.738 1.00 0.43 C ATOM 580 C ILE A 465 47.980 -14.488 -9.450 1.00 0.37 C ATOM 581 O ILE A 465 48.577 -15.563 -9.510 1.00 0.33 O ATOM 582 CB ILE A 465 46.270 -13.896 -11.159 1.00 0.81 C ATOM 583 CG1 ILE A 465 44.783 -13.984 -11.506 1.00 1.34 C ATOM 584 CG2 ILE A 465 47.075 -14.744 -12.145 1.00 1.36 C ATOM 585 CD1 ILE A 465 44.502 -13.144 -12.753 1.00 1.82 C ATOM 0 H ILE A 465 45.389 -12.706 -9.228 1.00 0.32 H new ATOM 0 HA ILE A 465 46.043 -15.401 -9.640 1.00 0.43 H new ATOM 0 HB ILE A 465 46.601 -12.859 -11.223 1.00 0.81 H new ATOM 0 HG12 ILE A 465 44.500 -15.022 -11.682 1.00 1.34 H new ATOM 0 HG13 ILE A 465 44.181 -13.627 -10.670 1.00 1.34 H new ATOM 0 HG21 ILE A 465 46.917 -14.373 -13.158 1.00 1.36 H new ATOM 0 HG22 ILE A 465 48.135 -14.682 -11.897 1.00 1.36 H new ATOM 0 HG23 ILE A 465 46.748 -15.782 -12.083 1.00 1.36 H new ATOM 0 HD11 ILE A 465 43.443 -13.205 -13.002 1.00 1.82 H new ATOM 0 HD12 ILE A 465 44.770 -12.105 -12.560 1.00 1.82 H new ATOM 0 HD13 ILE A 465 45.093 -13.522 -13.587 1.00 1.82 H new