USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 381 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 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -4.24! C(o=-4.2!,f=-3.3!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -120:sc= -0.188 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 91:sc= 0.417 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 50 THR OG1 : rot -51:sc= 0.73 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 87:sc= 0.756 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.647 0.541 4.929 1.00 0.00 N ATOM 286 CA THR A 21 -10.377 0.599 6.189 1.00 0.00 C ATOM 287 C THR A 21 -9.424 0.621 7.377 1.00 0.00 C ATOM 288 O THR A 21 -8.312 0.099 7.301 1.00 0.00 O ATOM 289 CB THR A 21 -11.338 -0.596 6.337 1.00 0.00 C ATOM 290 OG1 THR A 21 -12.125 -0.448 7.524 1.00 0.00 O ATOM 291 CG2 THR A 21 -10.565 -1.906 6.396 1.00 0.00 C ATOM 0 HA THR A 21 -10.956 1.522 6.176 1.00 0.00 H new ATOM 0 HB THR A 21 -11.994 -0.617 5.467 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.734 -1.211 7.610 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.263 -2.736 6.501 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.989 -2.030 5.479 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.889 -1.891 7.251 1.00 0.00 H new ATOM 299 N GLN A 22 -9.866 1.229 8.473 1.00 0.00 N ATOM 300 CA GLN A 22 -9.049 1.318 9.678 1.00 0.00 C ATOM 301 C GLN A 22 -8.205 0.061 9.859 1.00 0.00 C ATOM 302 O GLN A 22 -7.021 0.137 10.181 1.00 0.00 O ATOM 303 CB GLN A 22 -9.936 1.532 10.906 1.00 0.00 C ATOM 304 CG GLN A 22 -10.801 2.779 10.821 1.00 0.00 C ATOM 305 CD GLN A 22 -11.611 3.014 12.082 1.00 0.00 C ATOM 306 OE1 GLN A 22 -12.625 2.356 12.315 1.00 0.00 O ATOM 307 NE2 GLN A 22 -11.166 3.958 12.903 1.00 0.00 N ATOM 0 H GLN A 22 -10.784 1.667 8.552 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.378 2.170 9.569 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.579 0.662 11.035 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.305 1.597 11.793 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.166 3.645 10.635 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.477 2.691 9.971 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.321 4.479 12.670 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -11.669 4.162 13.766 1.00 0.00 H new ATOM 316 N GLY A 23 -8.824 -1.098 9.648 1.00 0.00 N ATOM 317 CA GLY A 23 -8.116 -2.355 9.793 1.00 0.00 C ATOM 318 C GLY A 23 -6.851 -2.407 8.959 1.00 0.00 C ATOM 319 O GLY A 23 -5.750 -2.542 9.496 1.00 0.00 O ATOM 0 H GLY A 23 -9.804 -1.187 9.379 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.862 -2.507 10.842 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.773 -3.174 9.502 1.00 0.00 H new ATOM 323 N GLN A 24 -7.007 -2.300 7.643 1.00 0.00 N ATOM 324 CA GLN A 24 -5.866 -2.339 6.734 1.00 0.00 C ATOM 325 C GLN A 24 -4.827 -1.294 7.123 1.00 0.00 C ATOM 326 O GLN A 24 -3.675 -1.625 7.408 1.00 0.00 O ATOM 327 CB GLN A 24 -6.329 -2.104 5.295 1.00 0.00 C ATOM 328 CG GLN A 24 -7.310 -3.150 4.794 1.00 0.00 C ATOM 329 CD GLN A 24 -7.889 -2.805 3.436 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.099 -2.635 3.288 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.024 -2.700 2.433 1.00 0.00 N ATOM 0 H GLN A 24 -7.910 -2.186 7.183 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.407 -3.325 6.805 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.794 -1.120 5.228 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.458 -2.091 4.639 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.807 -4.115 4.736 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.121 -3.256 5.514 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.029 -2.849 2.600 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.355 -2.470 1.496 1.00 0.00 H new ATOM 340 N VAL A 25 -5.236 -0.030 7.130 1.00 0.00 N ATOM 341 CA VAL A 25 -4.340 1.064 7.484 1.00 0.00 C ATOM 342 C VAL A 25 -3.582 0.758 8.772 1.00 0.00 C ATOM 343 O VAL A 25 -2.364 0.919 8.841 1.00 0.00 O ATOM 344 CB VAL A 25 -5.109 2.388 7.656 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.163 3.505 8.070 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.841 2.748 6.372 1.00 0.00 C ATOM 0 H VAL A 25 -6.184 0.262 6.894 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.630 1.170 6.664 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.849 2.259 8.446 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.724 4.432 8.187 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.687 3.247 9.016 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.399 3.637 7.304 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.379 3.686 6.511 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.121 2.859 5.562 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.548 1.957 6.123 1.00 0.00 H new ATOM 356 N LYS A 26 -4.312 0.317 9.791 1.00 0.00 N ATOM 357 CA LYS A 26 -3.711 -0.013 11.077 1.00 0.00 C ATOM 358 C LYS A 26 -2.583 -1.027 10.906 1.00 0.00 C ATOM 359 O LYS A 26 -1.543 -0.928 11.557 1.00 0.00 O ATOM 360 CB LYS A 26 -4.770 -0.569 12.031 1.00 0.00 C ATOM 361 CG LYS A 26 -4.311 -0.637 13.477 1.00 0.00 C ATOM 362 CD LYS A 26 -5.050 -1.718 14.246 1.00 0.00 C ATOM 363 CE LYS A 26 -4.405 -1.979 15.600 1.00 0.00 C ATOM 364 NZ LYS A 26 -4.830 -3.286 16.174 1.00 0.00 N ATOM 0 H LYS A 26 -5.322 0.180 9.751 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.294 0.901 11.500 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.663 0.053 11.971 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.055 -1.568 11.702 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.239 -0.833 13.511 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.474 0.328 13.957 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.089 -1.420 14.388 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.060 -2.639 13.663 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.320 -1.964 15.494 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.669 -1.177 16.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.369 -3.427 17.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.862 -3.291 16.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.555 -4.054 15.529 1.00 0.00 H new ATOM 378 N ILE A 27 -2.797 -1.999 10.026 1.00 0.00 N ATOM 379 CA ILE A 27 -1.797 -3.029 9.769 1.00 0.00 C ATOM 380 C ILE A 27 -0.555 -2.437 9.111 1.00 0.00 C ATOM 381 O ILE A 27 0.572 -2.820 9.430 1.00 0.00 O ATOM 382 CB ILE A 27 -2.358 -4.145 8.868 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.585 -4.788 9.520 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.288 -5.192 8.594 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.464 -5.538 8.544 1.00 0.00 C ATOM 0 H ILE A 27 -3.653 -2.095 9.479 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.526 -3.454 10.735 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.662 -3.707 7.918 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.254 -5.474 10.300 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.176 -4.012 10.007 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.699 -5.974 7.956 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.440 -4.724 8.093 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.957 -5.629 9.536 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.314 -5.967 9.075 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.824 -4.852 7.777 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.888 -6.336 8.075 1.00 0.00 H new ATOM 397 N LEU A 28 -0.768 -1.500 8.194 1.00 0.00 N ATOM 398 CA LEU A 28 0.335 -0.851 7.492 1.00 0.00 C ATOM 399 C LEU A 28 1.114 0.065 8.431 1.00 0.00 C ATOM 400 O LEU A 28 2.337 -0.023 8.523 1.00 0.00 O ATOM 401 CB LEU A 28 -0.194 -0.051 6.302 1.00 0.00 C ATOM 402 CG LEU A 28 -1.000 -0.838 5.267 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.600 0.100 4.232 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.125 -1.886 4.595 1.00 0.00 C ATOM 0 H LEU A 28 -1.694 -1.172 7.919 1.00 0.00 H new ATOM 0 HA LEU A 28 1.010 -1.626 7.129 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.820 0.756 6.682 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.653 0.413 5.797 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.815 -1.348 5.781 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.170 -0.478 3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.260 0.813 4.726 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.801 0.639 3.722 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.715 -2.436 3.862 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.710 -1.396 4.095 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.257 -2.577 5.346 1.00 0.00 H new ATOM 416 N GLU A 29 0.396 0.941 9.125 1.00 0.00 N ATOM 417 CA GLU A 29 1.021 1.873 10.057 1.00 0.00 C ATOM 418 C GLU A 29 1.961 1.140 11.009 1.00 0.00 C ATOM 419 O GLU A 29 3.114 1.537 11.190 1.00 0.00 O ATOM 420 CB GLU A 29 -0.047 2.623 10.856 1.00 0.00 C ATOM 421 CG GLU A 29 -0.494 3.922 10.203 1.00 0.00 C ATOM 422 CD GLU A 29 -1.607 4.606 10.970 1.00 0.00 C ATOM 423 OE1 GLU A 29 -2.313 3.917 11.736 1.00 0.00 O ATOM 424 OE2 GLU A 29 -1.774 5.834 10.805 1.00 0.00 O ATOM 0 H GLU A 29 -0.618 1.025 9.060 1.00 0.00 H new ATOM 0 HA GLU A 29 1.603 2.591 9.479 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.913 1.975 10.987 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.341 2.841 11.851 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.358 4.598 10.126 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.831 3.717 9.187 1.00 0.00 H new ATOM 431 N ASP A 30 1.462 0.069 11.617 1.00 0.00 N ATOM 432 CA ASP A 30 2.257 -0.720 12.551 1.00 0.00 C ATOM 433 C ASP A 30 3.557 -1.185 11.900 1.00 0.00 C ATOM 434 O ASP A 30 4.620 -1.150 12.521 1.00 0.00 O ATOM 435 CB ASP A 30 1.458 -1.930 13.040 1.00 0.00 C ATOM 436 CG ASP A 30 2.167 -2.683 14.147 1.00 0.00 C ATOM 437 OD1 ASP A 30 3.297 -3.160 13.911 1.00 0.00 O ATOM 438 OD2 ASP A 30 1.592 -2.796 15.250 1.00 0.00 O ATOM 0 H ASP A 30 0.511 -0.273 11.480 1.00 0.00 H new ATOM 0 HA ASP A 30 2.503 -0.087 13.404 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.483 -1.598 13.397 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.278 -2.605 12.203 1.00 0.00 H new ATOM 443 N SER A 31 3.464 -1.618 10.648 1.00 0.00 N ATOM 444 CA SER A 31 4.632 -2.094 9.916 1.00 0.00 C ATOM 445 C SER A 31 5.592 -0.946 9.619 1.00 0.00 C ATOM 446 O SER A 31 6.776 -1.008 9.953 1.00 0.00 O ATOM 447 CB SER A 31 4.202 -2.766 8.609 1.00 0.00 C ATOM 448 OG SER A 31 5.128 -3.766 8.223 1.00 0.00 O ATOM 0 H SER A 31 2.593 -1.649 10.119 1.00 0.00 H new ATOM 0 HA SER A 31 5.148 -2.824 10.539 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.214 -3.209 8.732 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.120 -2.017 7.821 1.00 0.00 H new ATOM 0 HG SER A 31 5.499 -3.546 7.343 1.00 0.00 H new ATOM 454 N PHE A 32 5.072 0.102 8.989 1.00 0.00 N ATOM 455 CA PHE A 32 5.882 1.267 8.646 1.00 0.00 C ATOM 456 C PHE A 32 6.510 1.880 9.894 1.00 0.00 C ATOM 457 O PHE A 32 7.731 1.872 10.058 1.00 0.00 O ATOM 458 CB PHE A 32 5.031 2.311 7.923 1.00 0.00 C ATOM 459 CG PHE A 32 5.839 3.391 7.261 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.523 3.138 6.083 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.916 4.657 7.818 1.00 0.00 C ATOM 462 CE1 PHE A 32 7.268 4.130 5.471 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.659 5.651 7.212 1.00 0.00 C ATOM 464 CZ PHE A 32 7.337 5.388 6.037 1.00 0.00 C ATOM 0 H PHE A 32 4.095 0.169 8.705 1.00 0.00 H new ATOM 0 HA PHE A 32 6.682 0.939 7.983 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.421 1.812 7.170 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.346 2.767 8.637 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.474 2.155 5.638 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.389 4.869 8.737 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.795 3.921 4.552 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.710 6.634 7.656 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.919 6.164 5.563 1.00 0.00 H new ATOM 474 N LEU A 33 5.667 2.413 10.772 1.00 0.00 N ATOM 475 CA LEU A 33 6.137 3.033 12.005 1.00 0.00 C ATOM 476 C LEU A 33 7.370 2.312 12.541 1.00 0.00 C ATOM 477 O LEU A 33 8.281 2.937 13.084 1.00 0.00 O ATOM 478 CB LEU A 33 5.029 3.022 13.059 1.00 0.00 C ATOM 479 CG LEU A 33 3.878 4.002 12.833 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.735 3.715 13.795 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.362 5.437 12.989 1.00 0.00 C ATOM 0 H LEU A 33 4.654 2.428 10.652 1.00 0.00 H new ATOM 0 HA LEU A 33 6.409 4.065 11.783 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.617 2.015 13.113 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.476 3.236 14.030 1.00 0.00 H new ATOM 0 HG LEU A 33 3.510 3.872 11.815 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.925 4.423 13.619 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.371 2.700 13.635 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.089 3.816 14.821 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.530 6.122 12.825 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.757 5.580 13.995 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.146 5.638 12.259 1.00 0.00 H new ATOM 493 N LYS A 34 7.394 0.992 12.382 1.00 0.00 N ATOM 494 CA LYS A 34 8.517 0.185 12.845 1.00 0.00 C ATOM 495 C LYS A 34 9.690 0.276 11.874 1.00 0.00 C ATOM 496 O LYS A 34 10.805 0.621 12.263 1.00 0.00 O ATOM 497 CB LYS A 34 8.088 -1.274 13.009 1.00 0.00 C ATOM 498 CG LYS A 34 7.361 -1.551 14.314 1.00 0.00 C ATOM 499 CD LYS A 34 7.003 -3.021 14.451 1.00 0.00 C ATOM 500 CE LYS A 34 8.223 -3.862 14.794 1.00 0.00 C ATOM 501 NZ LYS A 34 7.925 -5.321 14.747 1.00 0.00 N ATOM 0 H LYS A 34 6.648 0.459 11.936 1.00 0.00 H new ATOM 0 HA LYS A 34 8.838 0.574 13.811 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.441 -1.549 12.177 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.970 -1.912 12.952 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.988 -1.249 15.152 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.454 -0.949 14.361 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.247 -3.142 15.227 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.564 -3.378 13.519 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.029 -3.634 14.096 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.579 -3.596 15.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.782 -5.858 14.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.174 -5.544 15.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.610 -5.580 13.790 1.00 0.00 H new ATOM 515 N SER A 35 9.428 -0.035 10.608 1.00 0.00 N ATOM 516 CA SER A 35 10.463 0.008 9.581 1.00 0.00 C ATOM 517 C SER A 35 9.897 0.520 8.261 1.00 0.00 C ATOM 518 O SER A 35 9.122 -0.167 7.596 1.00 0.00 O ATOM 519 CB SER A 35 11.073 -1.381 9.383 1.00 0.00 C ATOM 520 OG SER A 35 11.847 -1.762 10.507 1.00 0.00 O ATOM 0 H SER A 35 8.509 -0.319 10.269 1.00 0.00 H new ATOM 0 HA SER A 35 11.242 0.695 9.913 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.280 -2.110 9.220 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.697 -1.384 8.490 1.00 0.00 H new ATOM 0 HG SER A 35 12.225 -2.654 10.357 1.00 0.00 H new ATOM 526 N SER A 36 10.288 1.735 7.886 1.00 0.00 N ATOM 527 CA SER A 36 9.818 2.342 6.648 1.00 0.00 C ATOM 528 C SER A 36 9.805 1.322 5.513 1.00 0.00 C ATOM 529 O SER A 36 8.819 1.196 4.787 1.00 0.00 O ATOM 530 CB SER A 36 10.702 3.531 6.270 1.00 0.00 C ATOM 531 OG SER A 36 12.070 3.165 6.252 1.00 0.00 O ATOM 0 H SER A 36 10.930 2.318 8.424 1.00 0.00 H new ATOM 0 HA SER A 36 8.799 2.693 6.809 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.410 3.908 5.290 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.549 4.342 6.982 1.00 0.00 H new ATOM 0 HG SER A 36 12.318 2.871 5.351 1.00 0.00 H new ATOM 537 N PHE A 37 10.909 0.595 5.366 1.00 0.00 N ATOM 538 CA PHE A 37 11.025 -0.413 4.320 1.00 0.00 C ATOM 539 C PHE A 37 10.874 -1.817 4.898 1.00 0.00 C ATOM 540 O PHE A 37 11.796 -2.371 5.499 1.00 0.00 O ATOM 541 CB PHE A 37 12.375 -0.286 3.609 1.00 0.00 C ATOM 542 CG PHE A 37 12.775 1.136 3.333 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.023 1.927 2.477 1.00 0.00 C ATOM 544 CD2 PHE A 37 13.901 1.681 3.926 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.388 3.235 2.221 1.00 0.00 C ATOM 546 CE2 PHE A 37 14.271 2.988 3.674 1.00 0.00 C ATOM 547 CZ PHE A 37 13.514 3.766 2.820 1.00 0.00 C ATOM 0 H PHE A 37 11.735 0.686 5.958 1.00 0.00 H new ATOM 0 HA PHE A 37 10.224 -0.247 3.600 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.144 -0.760 4.219 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.334 -0.833 2.667 1.00 0.00 H new ATOM 0 HD1 PHE A 37 11.143 1.516 2.005 1.00 0.00 H new ATOM 0 HD2 PHE A 37 14.497 1.077 4.594 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.794 3.841 1.553 1.00 0.00 H new ATOM 0 HE2 PHE A 37 15.151 3.401 4.144 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.802 4.788 2.621 1.00 0.00 H new ATOM 557 N PRO A 38 9.684 -2.407 4.713 1.00 0.00 N ATOM 558 CA PRO A 38 9.383 -3.754 5.210 1.00 0.00 C ATOM 559 C PRO A 38 10.146 -4.835 4.452 1.00 0.00 C ATOM 560 O PRO A 38 10.678 -4.591 3.368 1.00 0.00 O ATOM 561 CB PRO A 38 7.877 -3.892 4.966 1.00 0.00 C ATOM 562 CG PRO A 38 7.588 -2.956 3.844 1.00 0.00 C ATOM 563 CD PRO A 38 8.541 -1.806 4.007 1.00 0.00 C ATOM 0 HA PRO A 38 9.674 -3.879 6.253 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.610 -4.916 4.706 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.306 -3.630 5.857 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.730 -3.446 2.881 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.554 -2.613 3.878 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.837 -1.390 3.044 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.096 -0.994 4.582 1.00 0.00 H new ATOM 571 N THR A 39 10.197 -6.032 5.028 1.00 0.00 N ATOM 572 CA THR A 39 10.896 -7.150 4.408 1.00 0.00 C ATOM 573 C THR A 39 9.915 -8.110 3.744 1.00 0.00 C ATOM 574 O THR A 39 8.736 -8.145 4.091 1.00 0.00 O ATOM 575 CB THR A 39 11.740 -7.925 5.437 1.00 0.00 C ATOM 576 OG1 THR A 39 12.599 -8.855 4.766 1.00 0.00 O ATOM 577 CG2 THR A 39 10.847 -8.670 6.419 1.00 0.00 C ATOM 0 H THR A 39 9.762 -6.252 5.924 1.00 0.00 H new ATOM 0 HA THR A 39 11.558 -6.729 3.651 1.00 0.00 H new ATOM 0 HB THR A 39 12.344 -7.207 5.992 1.00 0.00 H new ATOM 0 HG1 THR A 39 13.133 -9.342 5.427 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.466 -9.210 7.136 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.215 -7.957 6.949 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.220 -9.377 5.876 1.00 0.00 H new ATOM 585 N GLN A 40 10.413 -8.889 2.789 1.00 0.00 N ATOM 586 CA GLN A 40 9.579 -9.851 2.077 1.00 0.00 C ATOM 587 C GLN A 40 8.643 -10.576 3.037 1.00 0.00 C ATOM 588 O GLN A 40 7.460 -10.757 2.749 1.00 0.00 O ATOM 589 CB GLN A 40 10.453 -10.864 1.335 1.00 0.00 C ATOM 590 CG GLN A 40 11.328 -10.241 0.259 1.00 0.00 C ATOM 591 CD GLN A 40 10.582 -10.018 -1.042 1.00 0.00 C ATOM 592 OE1 GLN A 40 10.179 -10.969 -1.710 1.00 0.00 O ATOM 593 NE2 GLN A 40 10.398 -8.755 -1.409 1.00 0.00 N ATOM 0 H GLN A 40 11.388 -8.873 2.491 1.00 0.00 H new ATOM 0 HA GLN A 40 8.974 -9.304 1.353 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.089 -11.379 2.055 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.812 -11.619 0.879 1.00 0.00 H new ATOM 0 HG2 GLN A 40 11.717 -9.288 0.619 1.00 0.00 H new ATOM 0 HG3 GLN A 40 12.187 -10.887 0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.750 -7.997 -0.824 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.905 -8.543 -2.276 1.00 0.00 H new ATOM 602 N ALA A 41 9.180 -10.988 4.180 1.00 0.00 N ATOM 603 CA ALA A 41 8.392 -11.693 5.185 1.00 0.00 C ATOM 604 C ALA A 41 7.254 -10.819 5.701 1.00 0.00 C ATOM 605 O ALA A 41 6.100 -11.242 5.731 1.00 0.00 O ATOM 606 CB ALA A 41 9.280 -12.140 6.335 1.00 0.00 C ATOM 0 H ALA A 41 10.158 -10.846 4.434 1.00 0.00 H new ATOM 0 HA ALA A 41 7.955 -12.574 4.716 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.678 -12.665 7.077 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.055 -12.808 5.958 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.745 -11.268 6.796 1.00 0.00 H new ATOM 612 N GLU A 42 7.590 -9.598 6.108 1.00 0.00 N ATOM 613 CA GLU A 42 6.595 -8.666 6.625 1.00 0.00 C ATOM 614 C GLU A 42 5.517 -8.387 5.582 1.00 0.00 C ATOM 615 O GLU A 42 4.361 -8.778 5.748 1.00 0.00 O ATOM 616 CB GLU A 42 7.263 -7.355 7.046 1.00 0.00 C ATOM 617 CG GLU A 42 6.429 -6.531 8.013 1.00 0.00 C ATOM 618 CD GLU A 42 6.432 -7.099 9.419 1.00 0.00 C ATOM 619 OE1 GLU A 42 6.723 -8.305 9.571 1.00 0.00 O ATOM 620 OE2 GLU A 42 6.142 -6.340 10.366 1.00 0.00 O ATOM 0 H GLU A 42 8.542 -9.232 6.090 1.00 0.00 H new ATOM 0 HA GLU A 42 6.125 -9.123 7.496 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.225 -7.579 7.508 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.468 -6.759 6.157 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.811 -5.510 8.037 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.403 -6.479 7.649 1.00 0.00 H new ATOM 627 N LEU A 43 5.902 -7.707 4.508 1.00 0.00 N ATOM 628 CA LEU A 43 4.969 -7.373 3.438 1.00 0.00 C ATOM 629 C LEU A 43 4.064 -8.559 3.116 1.00 0.00 C ATOM 630 O LEU A 43 2.839 -8.443 3.144 1.00 0.00 O ATOM 631 CB LEU A 43 5.733 -6.947 2.183 1.00 0.00 C ATOM 632 CG LEU A 43 6.045 -5.455 2.062 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.048 -5.206 0.946 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.768 -4.661 1.822 1.00 0.00 C ATOM 0 H LEU A 43 6.855 -7.376 4.355 1.00 0.00 H new ATOM 0 HA LEU A 43 4.347 -6.544 3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.673 -7.498 2.149 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.155 -7.249 1.310 1.00 0.00 H new ATOM 0 HG LEU A 43 6.488 -5.119 3.000 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.257 -4.138 0.876 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.972 -5.743 1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.635 -5.558 0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.009 -3.601 1.738 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.297 -5.000 0.899 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.083 -4.813 2.656 1.00 0.00 H new ATOM 646 N ASP A 44 4.676 -9.699 2.813 1.00 0.00 N ATOM 647 CA ASP A 44 3.925 -10.907 2.490 1.00 0.00 C ATOM 648 C ASP A 44 2.755 -11.092 3.449 1.00 0.00 C ATOM 649 O ASP A 44 1.655 -11.464 3.037 1.00 0.00 O ATOM 650 CB ASP A 44 4.841 -12.130 2.541 1.00 0.00 C ATOM 651 CG ASP A 44 4.083 -13.428 2.345 1.00 0.00 C ATOM 652 OD1 ASP A 44 3.009 -13.587 2.962 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.565 -14.287 1.576 1.00 0.00 O ATOM 0 H ASP A 44 5.689 -9.812 2.784 1.00 0.00 H new ATOM 0 HA ASP A 44 3.529 -10.801 1.480 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.607 -12.040 1.770 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.356 -12.155 3.501 1.00 0.00 H new ATOM 658 N ARG A 45 2.997 -10.831 4.728 1.00 0.00 N ATOM 659 CA ARG A 45 1.963 -10.971 5.747 1.00 0.00 C ATOM 660 C ARG A 45 0.927 -9.857 5.626 1.00 0.00 C ATOM 661 O ARG A 45 -0.272 -10.091 5.782 1.00 0.00 O ATOM 662 CB ARG A 45 2.588 -10.952 7.144 1.00 0.00 C ATOM 663 CG ARG A 45 1.797 -11.743 8.174 1.00 0.00 C ATOM 664 CD ARG A 45 2.677 -12.184 9.332 1.00 0.00 C ATOM 665 NE ARG A 45 3.311 -13.476 9.077 1.00 0.00 N ATOM 666 CZ ARG A 45 2.664 -14.634 9.132 1.00 0.00 C ATOM 667 NH1 ARG A 45 1.373 -14.664 9.431 1.00 0.00 N ATOM 668 NH2 ARG A 45 3.309 -15.768 8.887 1.00 0.00 N ATOM 0 H ARG A 45 3.901 -10.521 5.085 1.00 0.00 H new ATOM 0 HA ARG A 45 1.463 -11.927 5.593 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.599 -11.355 7.086 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.675 -9.919 7.480 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.976 -11.133 8.551 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.352 -12.618 7.700 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.446 -11.432 9.510 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.077 -12.248 10.240 1.00 0.00 H new ATOM 0 HE ARG A 45 4.304 -13.489 8.844 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.873 -13.795 9.620 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.880 -15.556 9.472 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.302 -15.750 8.656 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.811 -16.657 8.929 1.00 0.00 H new ATOM 682 N LEU A 46 1.397 -8.647 5.348 1.00 0.00 N ATOM 683 CA LEU A 46 0.512 -7.497 5.206 1.00 0.00 C ATOM 684 C LEU A 46 -0.568 -7.765 4.163 1.00 0.00 C ATOM 685 O LEU A 46 -1.755 -7.818 4.485 1.00 0.00 O ATOM 686 CB LEU A 46 1.315 -6.253 4.818 1.00 0.00 C ATOM 687 CG LEU A 46 2.541 -5.950 5.680 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.274 -4.725 5.154 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.134 -5.747 7.132 1.00 0.00 C ATOM 0 H LEU A 46 2.386 -8.436 5.216 1.00 0.00 H new ATOM 0 HA LEU A 46 0.028 -7.323 6.167 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.641 -6.364 3.784 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.650 -5.390 4.852 1.00 0.00 H new ATOM 0 HG LEU A 46 3.218 -6.803 5.628 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.144 -4.525 5.780 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.599 -4.907 4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 46 2.606 -3.864 5.175 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.019 -5.532 7.731 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.437 -4.912 7.201 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.654 -6.652 7.505 1.00 0.00 H new ATOM 701 N ARG A 47 -0.148 -7.937 2.915 1.00 0.00 N ATOM 702 CA ARG A 47 -1.079 -8.200 1.824 1.00 0.00 C ATOM 703 C ARG A 47 -2.235 -9.076 2.297 1.00 0.00 C ATOM 704 O ARG A 47 -3.395 -8.818 1.974 1.00 0.00 O ATOM 705 CB ARG A 47 -0.355 -8.879 0.660 1.00 0.00 C ATOM 706 CG ARG A 47 0.672 -7.989 -0.021 1.00 0.00 C ATOM 707 CD ARG A 47 1.244 -8.647 -1.266 1.00 0.00 C ATOM 708 NE ARG A 47 0.197 -9.044 -2.203 1.00 0.00 N ATOM 709 CZ ARG A 47 0.397 -9.878 -3.218 1.00 0.00 C ATOM 710 NH1 ARG A 47 1.599 -10.399 -3.426 1.00 0.00 N ATOM 711 NH2 ARG A 47 -0.606 -10.191 -4.029 1.00 0.00 N ATOM 0 H ARG A 47 0.832 -7.899 2.633 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.482 -7.246 1.485 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.141 -9.777 1.027 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.091 -9.200 -0.077 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.210 -7.039 -0.290 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.479 -7.764 0.676 1.00 0.00 H new ATOM 0 HD2 ARG A 47 1.929 -7.957 -1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 47 1.825 -9.523 -0.979 1.00 0.00 H new ATOM 0 HE ARG A 47 -0.739 -8.660 -2.071 1.00 0.00 H new ATOM 0 HH11 ARG A 47 2.373 -10.160 -2.806 1.00 0.00 H new ATOM 0 HH12 ARG A 47 1.749 -11.039 -4.206 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -1.531 -9.791 -3.873 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -0.451 -10.831 -4.808 1.00 0.00 H new ATOM 725 N VAL A 48 -1.911 -10.112 3.064 1.00 0.00 N ATOM 726 CA VAL A 48 -2.922 -11.026 3.582 1.00 0.00 C ATOM 727 C VAL A 48 -3.892 -10.303 4.510 1.00 0.00 C ATOM 728 O VAL A 48 -5.065 -10.130 4.184 1.00 0.00 O ATOM 729 CB VAL A 48 -2.280 -12.200 4.344 1.00 0.00 C ATOM 730 CG1 VAL A 48 -3.196 -13.415 4.324 1.00 0.00 C ATOM 731 CG2 VAL A 48 -0.920 -12.538 3.752 1.00 0.00 C ATOM 0 H VAL A 48 -0.956 -10.339 3.340 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.467 -11.415 2.722 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.135 -11.901 5.382 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.725 -14.234 4.867 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.145 -13.163 4.798 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.375 -13.719 3.293 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.480 -13.370 4.302 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.038 -12.818 2.705 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.266 -11.669 3.824 1.00 0.00 H new ATOM 741 N GLU A 49 -3.394 -9.883 5.669 1.00 0.00 N ATOM 742 CA GLU A 49 -4.216 -9.177 6.644 1.00 0.00 C ATOM 743 C GLU A 49 -4.969 -8.023 5.988 1.00 0.00 C ATOM 744 O GLU A 49 -6.191 -7.919 6.100 1.00 0.00 O ATOM 745 CB GLU A 49 -3.351 -8.652 7.790 1.00 0.00 C ATOM 746 CG GLU A 49 -2.768 -9.749 8.666 1.00 0.00 C ATOM 747 CD GLU A 49 -3.731 -10.211 9.740 1.00 0.00 C ATOM 748 OE1 GLU A 49 -4.793 -10.766 9.388 1.00 0.00 O ATOM 749 OE2 GLU A 49 -3.423 -10.019 10.935 1.00 0.00 O ATOM 0 H GLU A 49 -2.425 -10.020 5.955 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.945 -9.882 7.044 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.536 -8.058 7.376 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.950 -7.984 8.409 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.491 -10.599 8.042 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.853 -9.387 9.135 1.00 0.00 H new ATOM 756 N THR A 50 -4.229 -7.155 5.305 1.00 0.00 N ATOM 757 CA THR A 50 -4.823 -6.007 4.632 1.00 0.00 C ATOM 758 C THR A 50 -5.539 -6.427 3.354 1.00 0.00 C ATOM 759 O THR A 50 -6.267 -5.640 2.750 1.00 0.00 O ATOM 760 CB THR A 50 -3.761 -4.946 4.288 1.00 0.00 C ATOM 761 OG1 THR A 50 -2.856 -5.460 3.305 1.00 0.00 O ATOM 762 CG2 THR A 50 -2.987 -4.531 5.529 1.00 0.00 C ATOM 0 H THR A 50 -3.217 -7.226 5.204 1.00 0.00 H new ATOM 0 HA THR A 50 -5.546 -5.575 5.324 1.00 0.00 H new ATOM 0 HB THR A 50 -4.272 -4.070 3.889 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.519 -6.333 3.595 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.243 -3.781 5.260 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.675 -4.113 6.264 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.487 -5.401 5.954 1.00 0.00 H new ATOM 770 N LYS A 51 -5.327 -7.674 2.945 1.00 0.00 N ATOM 771 CA LYS A 51 -5.953 -8.202 1.739 1.00 0.00 C ATOM 772 C LYS A 51 -5.684 -7.292 0.545 1.00 0.00 C ATOM 773 O LYS A 51 -6.598 -6.948 -0.204 1.00 0.00 O ATOM 774 CB LYS A 51 -7.461 -8.353 1.948 1.00 0.00 C ATOM 775 CG LYS A 51 -7.831 -9.436 2.948 1.00 0.00 C ATOM 776 CD LYS A 51 -7.750 -10.821 2.325 1.00 0.00 C ATOM 777 CE LYS A 51 -8.014 -11.910 3.353 1.00 0.00 C ATOM 778 NZ LYS A 51 -9.466 -12.047 3.654 1.00 0.00 N ATOM 0 H LYS A 51 -4.725 -8.338 3.432 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.521 -9.181 1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.869 -7.401 2.288 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.931 -8.578 0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.163 -9.383 3.807 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.841 -9.261 3.318 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.475 -10.900 1.515 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.764 -10.966 1.885 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.628 -12.860 2.983 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.473 -11.682 4.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.605 -12.799 4.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.829 -11.148 4.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.980 -12.290 2.783 1.00 0.00 H new ATOM 792 N LEU A 52 -4.424 -6.909 0.371 1.00 0.00 N ATOM 793 CA LEU A 52 -4.033 -6.041 -0.734 1.00 0.00 C ATOM 794 C LEU A 52 -2.956 -6.701 -1.591 1.00 0.00 C ATOM 795 O LEU A 52 -2.443 -7.765 -1.248 1.00 0.00 O ATOM 796 CB LEU A 52 -3.524 -4.700 -0.200 1.00 0.00 C ATOM 797 CG LEU A 52 -4.527 -3.878 0.611 1.00 0.00 C ATOM 798 CD1 LEU A 52 -3.815 -2.768 1.370 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.602 -3.300 -0.298 1.00 0.00 C ATOM 0 H LEU A 52 -3.655 -7.186 0.981 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.911 -5.868 -1.356 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.650 -4.888 0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.190 -4.098 -1.045 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.007 -4.536 1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.543 -2.193 1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.083 -3.204 2.050 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.308 -2.111 0.663 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.307 -2.718 0.296 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.139 -2.656 -1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.132 -4.112 -0.797 1.00 0.00 H new ATOM 811 N SER A 53 -2.620 -6.061 -2.706 1.00 0.00 N ATOM 812 CA SER A 53 -1.607 -6.587 -3.613 1.00 0.00 C ATOM 813 C SER A 53 -0.253 -5.934 -3.352 1.00 0.00 C ATOM 814 O SER A 53 -0.128 -5.058 -2.494 1.00 0.00 O ATOM 815 CB SER A 53 -2.023 -6.355 -5.067 1.00 0.00 C ATOM 816 OG SER A 53 -2.780 -7.448 -5.560 1.00 0.00 O ATOM 0 H SER A 53 -3.034 -5.178 -3.003 1.00 0.00 H new ATOM 0 HA SER A 53 -1.517 -7.658 -3.434 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.610 -5.439 -5.139 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.136 -6.214 -5.685 1.00 0.00 H new ATOM 0 HG SER A 53 -3.036 -7.276 -6.490 1.00 0.00 H new ATOM 822 N ARG A 54 0.760 -6.367 -4.095 1.00 0.00 N ATOM 823 CA ARG A 54 2.105 -5.827 -3.943 1.00 0.00 C ATOM 824 C ARG A 54 2.155 -4.362 -4.368 1.00 0.00 C ATOM 825 O ARG A 54 2.810 -3.541 -3.727 1.00 0.00 O ATOM 826 CB ARG A 54 3.101 -6.643 -4.770 1.00 0.00 C ATOM 827 CG ARG A 54 3.627 -7.874 -4.049 1.00 0.00 C ATOM 828 CD ARG A 54 4.580 -7.496 -2.926 1.00 0.00 C ATOM 829 NE ARG A 54 5.959 -7.381 -3.395 1.00 0.00 N ATOM 830 CZ ARG A 54 6.730 -8.427 -3.672 1.00 0.00 C ATOM 831 NH1 ARG A 54 6.260 -9.659 -3.531 1.00 0.00 N ATOM 832 NH2 ARG A 54 7.975 -8.242 -4.094 1.00 0.00 N ATOM 0 H ARG A 54 0.674 -7.091 -4.809 1.00 0.00 H new ATOM 0 HA ARG A 54 2.378 -5.891 -2.890 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.621 -6.953 -5.698 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.942 -6.005 -5.043 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.791 -8.444 -3.642 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.139 -8.522 -4.760 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.266 -6.549 -2.487 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.527 -8.246 -2.137 1.00 0.00 H new ATOM 0 HE ARG A 54 6.351 -6.447 -3.516 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.303 -9.806 -3.209 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.855 -10.459 -3.745 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.340 -7.296 -4.206 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.566 -9.046 -4.306 1.00 0.00 H new ATOM 846 N ARG A 55 1.458 -4.043 -5.454 1.00 0.00 N ATOM 847 CA ARG A 55 1.423 -2.678 -5.966 1.00 0.00 C ATOM 848 C ARG A 55 0.666 -1.759 -5.012 1.00 0.00 C ATOM 849 O ARG A 55 1.126 -0.663 -4.697 1.00 0.00 O ATOM 850 CB ARG A 55 0.770 -2.646 -7.349 1.00 0.00 C ATOM 851 CG ARG A 55 0.556 -1.241 -7.889 1.00 0.00 C ATOM 852 CD ARG A 55 -0.451 -1.230 -9.028 1.00 0.00 C ATOM 853 NE ARG A 55 -0.897 0.122 -9.352 1.00 0.00 N ATOM 854 CZ ARG A 55 -1.571 0.430 -10.454 1.00 0.00 C ATOM 855 NH1 ARG A 55 -1.878 -0.514 -11.334 1.00 0.00 N ATOM 856 NH2 ARG A 55 -1.942 1.683 -10.678 1.00 0.00 N ATOM 0 H ARG A 55 0.910 -4.711 -5.996 1.00 0.00 H new ATOM 0 HA ARG A 55 2.450 -2.321 -6.049 1.00 0.00 H new ATOM 0 HB2 ARG A 55 1.392 -3.204 -8.048 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -0.191 -3.158 -7.300 1.00 0.00 H new ATOM 0 HG2 ARG A 55 0.207 -0.591 -7.087 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.506 -0.835 -8.238 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -0.004 -1.685 -9.912 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -1.312 -1.840 -8.756 1.00 0.00 H new ATOM 0 HE ARG A 55 -0.679 0.872 -8.695 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -1.596 -1.480 -11.165 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -2.396 -0.274 -12.179 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -1.710 2.412 -10.003 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -2.460 1.918 -11.525 1.00 0.00 H new ATOM 870 N GLU A 56 -0.498 -2.215 -4.559 1.00 0.00 N ATOM 871 CA GLU A 56 -1.319 -1.432 -3.643 1.00 0.00 C ATOM 872 C GLU A 56 -0.473 -0.854 -2.512 1.00 0.00 C ATOM 873 O GLU A 56 -0.345 0.363 -2.377 1.00 0.00 O ATOM 874 CB GLU A 56 -2.443 -2.295 -3.065 1.00 0.00 C ATOM 875 CG GLU A 56 -3.507 -2.670 -4.082 1.00 0.00 C ATOM 876 CD GLU A 56 -4.369 -1.490 -4.488 1.00 0.00 C ATOM 877 OE1 GLU A 56 -4.897 -0.803 -3.587 1.00 0.00 O ATOM 878 OE2 GLU A 56 -4.513 -1.252 -5.705 1.00 0.00 O ATOM 0 H GLU A 56 -0.893 -3.121 -4.811 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.757 -0.606 -4.204 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.013 -3.206 -2.649 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.913 -1.759 -2.240 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.027 -3.086 -4.968 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.142 -3.453 -3.666 1.00 0.00 H new ATOM 885 N ILE A 57 0.102 -1.737 -1.700 1.00 0.00 N ATOM 886 CA ILE A 57 0.935 -1.315 -0.582 1.00 0.00 C ATOM 887 C ILE A 57 2.086 -0.434 -1.055 1.00 0.00 C ATOM 888 O ILE A 57 2.285 0.670 -0.549 1.00 0.00 O ATOM 889 CB ILE A 57 1.508 -2.524 0.179 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.375 -3.411 0.702 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.395 -2.058 1.325 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.847 -4.752 1.216 1.00 0.00 C ATOM 0 H ILE A 57 0.005 -2.748 -1.797 1.00 0.00 H new ATOM 0 HA ILE A 57 0.296 -0.742 0.090 1.00 0.00 H new ATOM 0 HB ILE A 57 2.116 -3.112 -0.509 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.146 -2.887 1.503 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.349 -3.571 -0.097 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.792 -2.925 1.853 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.219 -1.465 0.929 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.809 -1.450 2.015 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.008 -5.327 1.570 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.342 -5.296 0.412 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.548 -4.601 2.037 1.00 0.00 H new ATOM 904 N ASP A 58 2.839 -0.928 -2.031 1.00 0.00 N ATOM 905 CA ASP A 58 3.970 -0.185 -2.577 1.00 0.00 C ATOM 906 C ASP A 58 3.669 1.311 -2.615 1.00 0.00 C ATOM 907 O ASP A 58 4.522 2.134 -2.286 1.00 0.00 O ATOM 908 CB ASP A 58 4.307 -0.685 -3.982 1.00 0.00 C ATOM 909 CG ASP A 58 5.249 0.247 -4.718 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.477 0.101 -4.552 1.00 0.00 O ATOM 911 OD2 ASP A 58 4.757 1.122 -5.459 1.00 0.00 O ATOM 0 H ASP A 58 2.687 -1.840 -2.461 1.00 0.00 H new ATOM 0 HA ASP A 58 4.829 -0.349 -1.926 1.00 0.00 H new ATOM 0 HB2 ASP A 58 4.759 -1.674 -3.914 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.387 -0.794 -4.556 1.00 0.00 H new ATOM 916 N SER A 59 2.451 1.653 -3.020 1.00 0.00 N ATOM 917 CA SER A 59 2.038 3.050 -3.105 1.00 0.00 C ATOM 918 C SER A 59 1.873 3.654 -1.715 1.00 0.00 C ATOM 919 O SER A 59 2.466 4.687 -1.403 1.00 0.00 O ATOM 920 CB SER A 59 0.727 3.169 -3.884 1.00 0.00 C ATOM 921 OG SER A 59 0.605 4.448 -4.486 1.00 0.00 O ATOM 0 H SER A 59 1.732 0.983 -3.295 1.00 0.00 H new ATOM 0 HA SER A 59 2.817 3.602 -3.631 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.685 2.397 -4.652 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.115 2.997 -3.213 1.00 0.00 H new ATOM 0 HG SER A 59 -0.240 4.498 -4.979 1.00 0.00 H new ATOM 927 N TRP A 60 1.066 3.003 -0.886 1.00 0.00 N ATOM 928 CA TRP A 60 0.824 3.476 0.472 1.00 0.00 C ATOM 929 C TRP A 60 2.122 3.920 1.135 1.00 0.00 C ATOM 930 O TRP A 60 2.239 5.054 1.598 1.00 0.00 O ATOM 931 CB TRP A 60 0.160 2.378 1.306 1.00 0.00 C ATOM 932 CG TRP A 60 -0.366 2.868 2.621 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.653 3.224 2.906 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.381 3.054 3.827 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.752 3.622 4.218 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.517 3.526 4.805 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.720 2.866 4.178 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.116 3.813 6.108 1.00 0.00 C ATOM 939 CZ3 TRP A 60 2.117 3.154 5.470 1.00 0.00 C ATOM 940 CH2 TRP A 60 1.202 3.622 6.422 1.00 0.00 C ATOM 0 H TRP A 60 0.568 2.147 -1.130 1.00 0.00 H new ATOM 0 HA TRP A 60 0.155 4.335 0.416 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.660 1.943 0.734 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.882 1.581 1.486 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.473 3.197 2.204 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.605 3.937 4.679 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.432 2.502 3.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -0.820 4.173 6.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 3.151 3.016 5.751 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.544 3.836 7.424 1.00 0.00 H new ATOM 951 N PHE A 61 3.098 3.019 1.177 1.00 0.00 N ATOM 952 CA PHE A 61 4.390 3.318 1.784 1.00 0.00 C ATOM 953 C PHE A 61 5.088 4.454 1.045 1.00 0.00 C ATOM 954 O PHE A 61 5.480 5.454 1.647 1.00 0.00 O ATOM 955 CB PHE A 61 5.279 2.072 1.784 1.00 0.00 C ATOM 956 CG PHE A 61 4.930 1.088 2.862 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.667 0.520 2.919 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.866 0.729 3.820 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.344 -0.389 3.910 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.548 -0.178 4.812 1.00 0.00 C ATOM 961 CZ PHE A 61 4.285 -0.737 4.859 1.00 0.00 C ATOM 0 H PHE A 61 3.019 2.075 0.798 1.00 0.00 H new ATOM 0 HA PHE A 61 4.215 3.631 2.813 1.00 0.00 H new ATOM 0 HB2 PHE A 61 5.201 1.580 0.815 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.319 2.377 1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.926 0.790 2.181 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.854 1.163 3.790 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.357 -0.826 3.942 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.287 -0.450 5.551 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.035 -1.444 5.636 1.00 0.00 H new ATOM 971 N SER A 62 5.241 4.295 -0.267 1.00 0.00 N ATOM 972 CA SER A 62 5.896 5.304 -1.090 1.00 0.00 C ATOM 973 C SER A 62 5.490 6.709 -0.652 1.00 0.00 C ATOM 974 O SER A 62 6.340 7.560 -0.395 1.00 0.00 O ATOM 975 CB SER A 62 5.546 5.096 -2.564 1.00 0.00 C ATOM 976 OG SER A 62 6.357 4.090 -3.144 1.00 0.00 O ATOM 0 H SER A 62 4.919 3.476 -0.782 1.00 0.00 H new ATOM 0 HA SER A 62 6.973 5.199 -0.962 1.00 0.00 H new ATOM 0 HB2 SER A 62 4.496 4.819 -2.656 1.00 0.00 H new ATOM 0 HB3 SER A 62 5.677 6.032 -3.108 1.00 0.00 H new ATOM 0 HG SER A 62 5.946 3.213 -2.997 1.00 0.00 H new ATOM 982 N GLU A 63 4.184 6.942 -0.568 1.00 0.00 N ATOM 983 CA GLU A 63 3.664 8.242 -0.163 1.00 0.00 C ATOM 984 C GLU A 63 3.922 8.492 1.321 1.00 0.00 C ATOM 985 O GLU A 63 4.489 9.517 1.699 1.00 0.00 O ATOM 986 CB GLU A 63 2.164 8.331 -0.453 1.00 0.00 C ATOM 987 CG GLU A 63 1.842 8.863 -1.840 1.00 0.00 C ATOM 988 CD GLU A 63 1.809 7.770 -2.891 1.00 0.00 C ATOM 989 OE1 GLU A 63 2.845 7.101 -3.084 1.00 0.00 O ATOM 990 OE2 GLU A 63 0.745 7.584 -3.518 1.00 0.00 O ATOM 0 H GLU A 63 3.467 6.247 -0.775 1.00 0.00 H new ATOM 0 HA GLU A 63 4.183 9.008 -0.740 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.722 7.341 -0.341 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.696 8.975 0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 63 0.876 9.368 -1.816 1.00 0.00 H new ATOM 0 HG3 GLU A 63 2.585 9.609 -2.120 1.00 0.00 H new ATOM 997 N ARG A 64 3.500 7.548 2.156 1.00 0.00 N ATOM 998 CA ARG A 64 3.684 7.666 3.597 1.00 0.00 C ATOM 999 C ARG A 64 5.085 8.174 3.928 1.00 0.00 C ATOM 1000 O ARG A 64 5.265 8.974 4.845 1.00 0.00 O ATOM 1001 CB ARG A 64 3.445 6.316 4.275 1.00 0.00 C ATOM 1002 CG ARG A 64 3.356 6.402 5.790 1.00 0.00 C ATOM 1003 CD ARG A 64 2.059 7.058 6.236 1.00 0.00 C ATOM 1004 NE ARG A 64 1.867 6.969 7.681 1.00 0.00 N ATOM 1005 CZ ARG A 64 0.745 7.326 8.297 1.00 0.00 C ATOM 1006 NH1 ARG A 64 -0.279 7.792 7.597 1.00 0.00 N ATOM 1007 NH2 ARG A 64 0.647 7.215 9.615 1.00 0.00 N ATOM 0 H ARG A 64 3.029 6.694 1.859 1.00 0.00 H new ATOM 0 HA ARG A 64 2.958 8.387 3.973 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.522 5.884 3.889 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.253 5.635 4.005 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.424 5.401 6.217 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.203 6.971 6.174 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.061 8.106 5.935 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.220 6.582 5.729 1.00 0.00 H new ATOM 0 HE ARG A 64 2.636 6.613 8.249 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.207 7.877 6.583 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -1.139 8.065 8.072 1.00 0.00 H new ATOM 0 HH21 ARG A 64 1.433 6.855 10.156 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.215 7.489 10.087 1.00 0.00 H new ATOM 1021 N ARG A 65 6.072 7.700 3.175 1.00 0.00 N ATOM 1022 CA ARG A 65 7.457 8.103 3.388 1.00 0.00 C ATOM 1023 C ARG A 65 7.610 9.616 3.252 1.00 0.00 C ATOM 1024 O ARG A 65 8.288 10.257 4.055 1.00 0.00 O ATOM 1025 CB ARG A 65 8.377 7.394 2.392 1.00 0.00 C ATOM 1026 CG ARG A 65 8.565 5.914 2.685 1.00 0.00 C ATOM 1027 CD ARG A 65 9.782 5.356 1.965 1.00 0.00 C ATOM 1028 NE ARG A 65 11.026 5.692 2.650 1.00 0.00 N ATOM 1029 CZ ARG A 65 11.756 6.766 2.366 1.00 0.00 C ATOM 1030 NH1 ARG A 65 11.367 7.603 1.415 1.00 0.00 N ATOM 1031 NH2 ARG A 65 12.876 7.005 3.035 1.00 0.00 N ATOM 0 H ARG A 65 5.938 7.036 2.412 1.00 0.00 H new ATOM 0 HA ARG A 65 7.741 7.816 4.401 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.968 7.508 1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.351 7.884 2.397 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.676 5.765 3.759 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.675 5.365 2.378 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.692 4.272 1.888 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.812 5.746 0.948 1.00 0.00 H new ATOM 0 HE ARG A 65 11.353 5.068 3.388 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.506 7.424 0.899 1.00 0.00 H new ATOM 0 HH12 ARG A 65 11.929 8.426 1.199 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.178 6.364 3.769 1.00 0.00 H new ATOM 0 HH22 ARG A 65 13.435 7.830 2.816 1.00 0.00 H new