USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 348 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 Set 1.1: A 36 GLN : amide:sc= 0.626 K(o=1.8,f=-4.2) USER MOD Set 1.2: A 39 LYS NZ :NH3+ 177:sc= 1.15 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl -131:sc= -1.01 (180deg=-2.53!) USER MOD Single : A 30 LYS NZ :NH3+ -178:sc= 1.26 (180deg=1.15) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -45:sc= 0.396 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.824 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.333 X(o=-0.33,f=-0.75) USER MOD Single : A 62 GLN : amide:sc= 0.299 X(o=0.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.205 -6.732 -0.117 1.00 71.33 N ATOM 314 CA LEU A 22 6.167 -5.362 0.372 1.00 51.12 C ATOM 315 C LEU A 22 7.549 -4.902 0.812 1.00 62.50 C ATOM 316 O LEU A 22 8.241 -5.609 1.552 1.00 10.45 O ATOM 317 CB LEU A 22 5.205 -5.243 1.555 1.00 34.23 C ATOM 318 CG LEU A 22 3.777 -5.711 1.293 1.00 63.14 C ATOM 319 CD1 LEU A 22 2.959 -5.637 2.570 1.00 12.13 C ATOM 320 CD2 LEU A 22 3.128 -4.884 0.195 1.00 74.34 C ATOM 0 HA LEU A 22 5.823 -4.730 -0.446 1.00 51.12 H new ATOM 0 HB2 LEU A 22 5.609 -5.818 2.388 1.00 34.23 H new ATOM 0 HB3 LEU A 22 5.174 -4.201 1.872 1.00 34.23 H new ATOM 0 HG LEU A 22 3.811 -6.748 0.958 1.00 63.14 H new ATOM 0 HD11 LEU A 22 1.942 -5.973 2.370 1.00 12.13 H new ATOM 0 HD12 LEU A 22 3.410 -6.276 3.329 1.00 12.13 H new ATOM 0 HD13 LEU A 22 2.937 -4.608 2.929 1.00 12.13 H new ATOM 0 HD21 LEU A 22 2.111 -5.237 0.027 1.00 74.34 H new ATOM 0 HD22 LEU A 22 3.104 -3.836 0.495 1.00 74.34 H new ATOM 0 HD23 LEU A 22 3.704 -4.985 -0.725 1.00 74.34 H new ATOM 332 N PRO A 23 7.975 -3.717 0.353 1.00 42.53 N ATOM 333 CA PRO A 23 9.192 -3.083 0.848 1.00 51.34 C ATOM 334 C PRO A 23 9.015 -2.617 2.290 1.00 50.43 C ATOM 335 O PRO A 23 7.965 -2.094 2.659 1.00 4.30 O ATOM 336 CB PRO A 23 9.390 -1.891 -0.094 1.00 52.43 C ATOM 337 CG PRO A 23 8.030 -1.596 -0.627 1.00 73.33 C ATOM 338 CD PRO A 23 7.313 -2.915 -0.693 1.00 21.30 C ATOM 0 HA PRO A 23 10.047 -3.759 0.857 1.00 51.34 H new ATOM 0 HB2 PRO A 23 9.802 -1.032 0.436 1.00 52.43 H new ATOM 0 HB3 PRO A 23 10.086 -2.133 -0.897 1.00 52.43 H new ATOM 0 HG2 PRO A 23 7.501 -0.897 0.021 1.00 73.33 H new ATOM 0 HG3 PRO A 23 8.089 -1.135 -1.613 1.00 73.33 H new ATOM 0 HD2 PRO A 23 6.246 -2.803 -0.498 1.00 21.30 H new ATOM 0 HD3 PRO A 23 7.411 -3.377 -1.676 1.00 21.30 H new ATOM 346 N ALA A 24 10.045 -2.796 3.102 1.00 41.21 N ATOM 347 CA ALA A 24 9.965 -2.459 4.521 1.00 52.05 C ATOM 348 C ALA A 24 9.968 -0.946 4.749 1.00 52.02 C ATOM 349 O ALA A 24 9.961 -0.479 5.885 1.00 52.41 O ATOM 350 CB ALA A 24 11.114 -3.109 5.276 1.00 54.53 C ATOM 0 H ALA A 24 10.946 -3.172 2.807 1.00 41.21 H new ATOM 0 HA ALA A 24 9.019 -2.844 4.901 1.00 52.05 H new ATOM 0 HB1 ALA A 24 11.046 -2.852 6.333 1.00 54.53 H new ATOM 0 HB2 ALA A 24 11.059 -4.192 5.161 1.00 54.53 H new ATOM 0 HB3 ALA A 24 12.062 -2.750 4.875 1.00 54.53 H new ATOM 356 N ASN A 25 9.948 -0.186 3.665 1.00 4.00 N ATOM 357 CA ASN A 25 10.010 1.267 3.749 1.00 22.23 C ATOM 358 C ASN A 25 8.651 1.889 3.458 1.00 74.52 C ATOM 359 O ASN A 25 8.558 3.086 3.197 1.00 72.43 O ATOM 360 CB ASN A 25 11.055 1.810 2.772 1.00 12.04 C ATOM 361 CG ASN A 25 12.436 1.242 3.038 1.00 54.54 C ATOM 362 OD1 ASN A 25 12.801 0.198 2.498 1.00 20.22 O ATOM 363 ND2 ASN A 25 13.216 1.923 3.864 1.00 33.43 N ATOM 0 H ASN A 25 9.889 -0.551 2.714 1.00 4.00 H new ATOM 0 HA ASN A 25 10.299 1.535 4.765 1.00 22.23 H new ATOM 0 HB2 ASN A 25 10.756 1.570 1.752 1.00 12.04 H new ATOM 0 HB3 ASN A 25 11.090 2.897 2.847 1.00 12.04 H new ATOM 0 HD21 ASN A 25 14.156 1.586 4.072 1.00 33.43 H new ATOM 0 HD22 ASN A 25 12.877 2.785 4.292 1.00 33.43 H new ATOM 370 N LEU A 26 7.599 1.073 3.528 1.00 10.23 N ATOM 371 CA LEU A 26 6.232 1.537 3.265 1.00 40.31 C ATOM 372 C LEU A 26 5.872 2.752 4.118 1.00 32.33 C ATOM 373 O LEU A 26 5.315 3.726 3.618 1.00 61.30 O ATOM 374 CB LEU A 26 5.220 0.418 3.533 1.00 63.03 C ATOM 375 CG LEU A 26 5.263 -0.756 2.556 1.00 15.24 C ATOM 376 CD1 LEU A 26 4.274 -1.829 2.977 1.00 61.13 C ATOM 377 CD2 LEU A 26 4.959 -0.280 1.146 1.00 51.53 C ATOM 0 H LEU A 26 7.666 0.083 3.765 1.00 10.23 H new ATOM 0 HA LEU A 26 6.191 1.826 2.215 1.00 40.31 H new ATOM 0 HB2 LEU A 26 5.385 0.036 4.540 1.00 63.03 H new ATOM 0 HB3 LEU A 26 4.218 0.846 3.515 1.00 63.03 H new ATOM 0 HG LEU A 26 6.265 -1.184 2.569 1.00 15.24 H new ATOM 0 HD11 LEU A 26 4.316 -2.659 2.272 1.00 61.13 H new ATOM 0 HD12 LEU A 26 4.528 -2.187 3.975 1.00 61.13 H new ATOM 0 HD13 LEU A 26 3.267 -1.412 2.987 1.00 61.13 H new ATOM 0 HD21 LEU A 26 4.993 -1.127 0.461 1.00 51.53 H new ATOM 0 HD22 LEU A 26 3.966 0.168 1.120 1.00 51.53 H new ATOM 0 HD23 LEU A 26 5.700 0.461 0.844 1.00 51.53 H new ATOM 389 N ASP A 27 6.207 2.686 5.401 1.00 33.12 N ATOM 390 CA ASP A 27 5.873 3.748 6.345 1.00 35.25 C ATOM 391 C ASP A 27 6.594 5.046 6.001 1.00 0.11 C ATOM 392 O ASP A 27 6.124 6.138 6.322 1.00 70.22 O ATOM 393 CB ASP A 27 6.241 3.329 7.772 1.00 64.25 C ATOM 394 CG ASP A 27 5.479 2.107 8.244 1.00 60.21 C ATOM 395 OD1 ASP A 27 4.305 2.251 8.642 1.00 30.21 O ATOM 396 OD2 ASP A 27 6.061 1.000 8.234 1.00 51.12 O ATOM 0 H ASP A 27 6.713 1.903 5.815 1.00 33.12 H new ATOM 0 HA ASP A 27 4.799 3.918 6.278 1.00 35.25 H new ATOM 0 HB2 ASP A 27 7.311 3.125 7.821 1.00 64.25 H new ATOM 0 HB3 ASP A 27 6.044 4.159 8.451 1.00 64.25 H new ATOM 401 N ASP A 28 7.740 4.921 5.349 1.00 34.31 N ATOM 402 CA ASP A 28 8.566 6.075 5.023 1.00 74.00 C ATOM 403 C ASP A 28 8.142 6.712 3.706 1.00 65.34 C ATOM 404 O ASP A 28 8.237 7.930 3.538 1.00 20.14 O ATOM 405 CB ASP A 28 10.039 5.668 4.956 1.00 64.21 C ATOM 406 CG ASP A 28 10.929 6.771 4.413 1.00 21.25 C ATOM 407 OD1 ASP A 28 11.228 7.725 5.158 1.00 13.05 O ATOM 408 OD2 ASP A 28 11.352 6.676 3.239 1.00 32.55 O ATOM 0 H ASP A 28 8.121 4.029 5.034 1.00 34.31 H new ATOM 0 HA ASP A 28 8.431 6.814 5.813 1.00 74.00 H new ATOM 0 HB2 ASP A 28 10.380 5.390 5.953 1.00 64.21 H new ATOM 0 HB3 ASP A 28 10.139 4.784 4.327 1.00 64.21 H new ATOM 413 N MET A 29 7.657 5.892 2.785 1.00 74.03 N ATOM 414 CA MET A 29 7.317 6.366 1.450 1.00 1.23 C ATOM 415 C MET A 29 6.129 7.317 1.475 1.00 54.45 C ATOM 416 O MET A 29 5.359 7.352 2.435 1.00 63.50 O ATOM 417 CB MET A 29 7.029 5.199 0.503 1.00 35.25 C ATOM 418 CG MET A 29 8.232 4.313 0.250 1.00 42.43 C ATOM 419 SD MET A 29 8.049 3.283 -1.221 1.00 50.40 S ATOM 420 CE MET A 29 6.555 2.372 -0.830 1.00 13.31 C ATOM 0 H MET A 29 7.490 4.897 2.936 1.00 74.03 H new ATOM 0 HA MET A 29 8.184 6.912 1.080 1.00 1.23 H new ATOM 0 HB2 MET A 29 6.224 4.594 0.920 1.00 35.25 H new ATOM 0 HB3 MET A 29 6.672 5.593 -0.448 1.00 35.25 H new ATOM 0 HG2 MET A 29 9.120 4.936 0.143 1.00 42.43 H new ATOM 0 HG3 MET A 29 8.395 3.673 1.117 1.00 42.43 H new ATOM 0 HE1 MET A 29 6.721 1.309 -1.005 1.00 13.31 H new ATOM 0 HE2 MET A 29 6.295 2.531 0.217 1.00 13.31 H new ATOM 0 HE3 MET A 29 5.740 2.721 -1.463 1.00 13.31 H new ATOM 430 N LYS A 30 5.994 8.084 0.405 1.00 45.24 N ATOM 431 CA LYS A 30 4.937 9.071 0.292 1.00 0.03 C ATOM 432 C LYS A 30 3.636 8.408 -0.150 1.00 53.21 C ATOM 433 O LYS A 30 3.646 7.287 -0.662 1.00 54.41 O ATOM 434 CB LYS A 30 5.332 10.162 -0.710 1.00 25.20 C ATOM 435 CG LYS A 30 6.602 10.908 -0.353 1.00 12.35 C ATOM 436 CD LYS A 30 7.634 10.783 -1.463 1.00 74.51 C ATOM 437 CE LYS A 30 8.646 9.682 -1.181 1.00 61.23 C ATOM 438 NZ LYS A 30 9.558 9.459 -2.335 1.00 35.51 N ATOM 0 H LYS A 30 6.612 8.039 -0.405 1.00 45.24 H new ATOM 0 HA LYS A 30 4.786 9.527 1.270 1.00 0.03 H new ATOM 0 HB2 LYS A 30 5.456 9.708 -1.693 1.00 25.20 H new ATOM 0 HB3 LYS A 30 4.514 10.878 -0.790 1.00 25.20 H new ATOM 0 HG2 LYS A 30 6.374 11.960 -0.179 1.00 12.35 H new ATOM 0 HG3 LYS A 30 7.012 10.513 0.576 1.00 12.35 H new ATOM 0 HD2 LYS A 30 7.128 10.577 -2.406 1.00 74.51 H new ATOM 0 HD3 LYS A 30 8.156 11.733 -1.581 1.00 74.51 H new ATOM 0 HE2 LYS A 30 9.232 9.944 -0.300 1.00 61.23 H new ATOM 0 HE3 LYS A 30 8.120 8.756 -0.949 1.00 61.23 H new ATOM 0 HZ1 LYS A 30 10.210 8.679 -2.116 1.00 35.51 H new ATOM 0 HZ2 LYS A 30 8.999 9.217 -3.178 1.00 35.51 H new ATOM 0 HZ3 LYS A 30 10.104 10.325 -2.519 1.00 35.51 H new ATOM 452 N VAL A 31 2.525 9.108 0.046 1.00 24.04 N ATOM 453 CA VAL A 31 1.210 8.602 -0.342 1.00 43.40 C ATOM 454 C VAL A 31 1.183 8.221 -1.825 1.00 73.45 C ATOM 455 O VAL A 31 0.621 7.190 -2.205 1.00 50.11 O ATOM 456 CB VAL A 31 0.104 9.647 -0.067 1.00 53.12 C ATOM 457 CG1 VAL A 31 -1.269 9.090 -0.408 1.00 62.33 C ATOM 458 CG2 VAL A 31 0.147 10.111 1.382 1.00 24.23 C ATOM 0 H VAL A 31 2.507 10.034 0.474 1.00 24.04 H new ATOM 0 HA VAL A 31 1.018 7.714 0.261 1.00 43.40 H new ATOM 0 HB VAL A 31 0.290 10.508 -0.709 1.00 53.12 H new ATOM 0 HG11 VAL A 31 -2.029 9.845 -0.205 1.00 62.33 H new ATOM 0 HG12 VAL A 31 -1.300 8.818 -1.463 1.00 62.33 H new ATOM 0 HG13 VAL A 31 -1.464 8.207 0.200 1.00 62.33 H new ATOM 0 HG21 VAL A 31 -0.640 10.846 1.552 1.00 24.23 H new ATOM 0 HG22 VAL A 31 -0.005 9.257 2.042 1.00 24.23 H new ATOM 0 HG23 VAL A 31 1.117 10.563 1.591 1.00 24.23 H new ATOM 468 N ALA A 32 1.814 9.048 -2.652 1.00 62.12 N ATOM 469 CA ALA A 32 1.859 8.819 -4.093 1.00 35.05 C ATOM 470 C ALA A 32 2.602 7.528 -4.429 1.00 21.31 C ATOM 471 O ALA A 32 2.228 6.811 -5.361 1.00 54.34 O ATOM 472 CB ALA A 32 2.514 10.000 -4.790 1.00 43.44 C ATOM 0 H ALA A 32 2.305 9.889 -2.347 1.00 62.12 H new ATOM 0 HA ALA A 32 0.834 8.717 -4.450 1.00 35.05 H new ATOM 0 HB1 ALA A 32 2.542 9.818 -5.864 1.00 43.44 H new ATOM 0 HB2 ALA A 32 1.940 10.905 -4.590 1.00 43.44 H new ATOM 0 HB3 ALA A 32 3.530 10.125 -4.416 1.00 43.44 H new ATOM 478 N GLU A 33 3.639 7.229 -3.652 1.00 35.11 N ATOM 479 CA GLU A 33 4.446 6.033 -3.868 1.00 2.45 C ATOM 480 C GLU A 33 3.613 4.798 -3.551 1.00 55.53 C ATOM 481 O GLU A 33 3.658 3.796 -4.266 1.00 50.52 O ATOM 482 CB GLU A 33 5.688 6.042 -2.968 1.00 35.02 C ATOM 483 CG GLU A 33 6.340 7.408 -2.795 1.00 64.13 C ATOM 484 CD GLU A 33 7.011 7.932 -4.046 1.00 44.23 C ATOM 485 OE1 GLU A 33 6.303 8.375 -4.964 1.00 64.12 O ATOM 486 OE2 GLU A 33 8.260 7.939 -4.090 1.00 62.43 O ATOM 0 H GLU A 33 3.941 7.802 -2.864 1.00 35.11 H new ATOM 0 HA GLU A 33 4.767 6.017 -4.910 1.00 2.45 H new ATOM 0 HB2 GLU A 33 5.411 5.660 -1.986 1.00 35.02 H new ATOM 0 HB3 GLU A 33 6.424 5.353 -3.382 1.00 35.02 H new ATOM 0 HG2 GLU A 33 5.582 8.123 -2.475 1.00 64.13 H new ATOM 0 HG3 GLU A 33 7.079 7.348 -1.996 1.00 64.13 H new ATOM 493 N LEU A 34 2.848 4.891 -2.469 1.00 3.31 N ATOM 494 CA LEU A 34 1.980 3.805 -2.039 1.00 64.52 C ATOM 495 C LEU A 34 0.934 3.502 -3.102 1.00 11.12 C ATOM 496 O LEU A 34 0.680 2.341 -3.426 1.00 62.32 O ATOM 497 CB LEU A 34 1.289 4.172 -0.725 1.00 53.43 C ATOM 498 CG LEU A 34 2.227 4.493 0.441 1.00 21.33 C ATOM 499 CD1 LEU A 34 1.430 4.968 1.645 1.00 62.41 C ATOM 500 CD2 LEU A 34 3.068 3.277 0.801 1.00 61.10 C ATOM 0 H LEU A 34 2.813 5.716 -1.870 1.00 3.31 H new ATOM 0 HA LEU A 34 2.593 2.916 -1.887 1.00 64.52 H new ATOM 0 HB2 LEU A 34 0.646 5.035 -0.900 1.00 53.43 H new ATOM 0 HB3 LEU A 34 0.641 3.346 -0.432 1.00 53.43 H new ATOM 0 HG LEU A 34 2.899 5.294 0.134 1.00 21.33 H new ATOM 0 HD11 LEU A 34 2.111 5.192 2.466 1.00 62.41 H new ATOM 0 HD12 LEU A 34 0.872 5.866 1.381 1.00 62.41 H new ATOM 0 HD13 LEU A 34 0.735 4.187 1.953 1.00 62.41 H new ATOM 0 HD21 LEU A 34 3.729 3.525 1.632 1.00 61.10 H new ATOM 0 HD22 LEU A 34 2.414 2.455 1.090 1.00 61.10 H new ATOM 0 HD23 LEU A 34 3.665 2.979 -0.061 1.00 61.10 H new ATOM 512 N LYS A 35 0.340 4.556 -3.654 1.00 4.44 N ATOM 513 CA LYS A 35 -0.677 4.405 -4.685 1.00 73.15 C ATOM 514 C LYS A 35 -0.092 3.765 -5.939 1.00 25.12 C ATOM 515 O LYS A 35 -0.792 3.063 -6.670 1.00 45.53 O ATOM 516 CB LYS A 35 -1.315 5.756 -5.022 1.00 41.41 C ATOM 517 CG LYS A 35 -2.096 6.358 -3.866 1.00 35.00 C ATOM 518 CD LYS A 35 -2.878 7.584 -4.299 1.00 21.52 C ATOM 519 CE LYS A 35 -3.709 8.137 -3.156 1.00 60.02 C ATOM 520 NZ LYS A 35 -4.590 9.248 -3.591 1.00 13.13 N ATOM 0 H LYS A 35 0.547 5.523 -3.403 1.00 4.44 H new ATOM 0 HA LYS A 35 -1.453 3.746 -4.295 1.00 73.15 H new ATOM 0 HB2 LYS A 35 -0.534 6.453 -5.325 1.00 41.41 H new ATOM 0 HB3 LYS A 35 -1.981 5.632 -5.876 1.00 41.41 H new ATOM 0 HG2 LYS A 35 -2.781 5.613 -3.462 1.00 35.00 H new ATOM 0 HG3 LYS A 35 -1.409 6.628 -3.064 1.00 35.00 H new ATOM 0 HD2 LYS A 35 -2.190 8.350 -4.656 1.00 21.52 H new ATOM 0 HD3 LYS A 35 -3.529 7.327 -5.134 1.00 21.52 H new ATOM 0 HE2 LYS A 35 -4.317 7.338 -2.731 1.00 60.02 H new ATOM 0 HE3 LYS A 35 -3.047 8.489 -2.365 1.00 60.02 H new ATOM 0 HZ1 LYS A 35 -5.139 9.595 -2.778 1.00 13.13 H new ATOM 0 HZ2 LYS A 35 -4.010 10.022 -3.973 1.00 13.13 H new ATOM 0 HZ3 LYS A 35 -5.240 8.907 -4.328 1.00 13.13 H new ATOM 534 N GLN A 36 1.195 3.996 -6.177 1.00 2.14 N ATOM 535 CA GLN A 36 1.884 3.376 -7.299 1.00 70.54 C ATOM 536 C GLN A 36 1.922 1.861 -7.139 1.00 1.15 C ATOM 537 O GLN A 36 1.710 1.127 -8.098 1.00 60.52 O ATOM 538 CB GLN A 36 3.303 3.929 -7.445 1.00 74.41 C ATOM 539 CG GLN A 36 3.369 5.254 -8.190 1.00 21.05 C ATOM 540 CD GLN A 36 2.859 5.136 -9.615 1.00 12.35 C ATOM 541 OE1 GLN A 36 1.677 5.350 -9.885 1.00 10.45 O ATOM 542 NE2 GLN A 36 3.746 4.787 -10.533 1.00 12.13 N ATOM 0 H GLN A 36 1.780 4.608 -5.608 1.00 2.14 H new ATOM 0 HA GLN A 36 1.328 3.616 -8.205 1.00 70.54 H new ATOM 0 HB2 GLN A 36 3.737 4.058 -6.454 1.00 74.41 H new ATOM 0 HB3 GLN A 36 3.917 3.197 -7.969 1.00 74.41 H new ATOM 0 HG2 GLN A 36 2.780 5.999 -7.656 1.00 21.05 H new ATOM 0 HG3 GLN A 36 4.399 5.611 -8.203 1.00 21.05 H new ATOM 0 HE21 GLN A 36 4.716 4.619 -10.267 1.00 12.13 H new ATOM 0 HE22 GLN A 36 3.459 4.686 -11.507 1.00 12.13 H new ATOM 551 N GLU A 37 2.180 1.393 -5.925 1.00 50.43 N ATOM 552 CA GLU A 37 2.203 -0.039 -5.664 1.00 53.43 C ATOM 553 C GLU A 37 0.791 -0.615 -5.647 1.00 52.14 C ATOM 554 O GLU A 37 0.554 -1.707 -6.167 1.00 11.25 O ATOM 555 CB GLU A 37 2.888 -0.351 -4.337 1.00 53.21 C ATOM 556 CG GLU A 37 4.374 -0.040 -4.310 1.00 40.44 C ATOM 557 CD GLU A 37 5.096 -0.864 -3.264 1.00 11.50 C ATOM 558 OE1 GLU A 37 4.596 -0.952 -2.125 1.00 10.43 O ATOM 559 OE2 GLU A 37 6.127 -1.486 -3.599 1.00 74.44 O ATOM 0 H GLU A 37 2.375 1.978 -5.113 1.00 50.43 H new ATOM 0 HA GLU A 37 2.770 -0.501 -6.472 1.00 53.43 H new ATOM 0 HB2 GLU A 37 2.396 0.215 -3.546 1.00 53.21 H new ATOM 0 HB3 GLU A 37 2.746 -1.407 -4.108 1.00 53.21 H new ATOM 0 HG2 GLU A 37 4.806 -0.237 -5.291 1.00 40.44 H new ATOM 0 HG3 GLU A 37 4.521 1.020 -4.104 1.00 40.44 H new ATOM 566 N LEU A 38 -0.135 0.118 -5.036 1.00 73.44 N ATOM 567 CA LEU A 38 -1.529 -0.306 -4.936 1.00 41.34 C ATOM 568 C LEU A 38 -2.108 -0.632 -6.307 1.00 3.53 C ATOM 569 O LEU A 38 -2.609 -1.734 -6.528 1.00 3.25 O ATOM 570 CB LEU A 38 -2.372 0.779 -4.261 1.00 44.13 C ATOM 571 CG LEU A 38 -2.146 0.947 -2.758 1.00 31.33 C ATOM 572 CD1 LEU A 38 -2.730 2.264 -2.282 1.00 62.13 C ATOM 573 CD2 LEU A 38 -2.769 -0.210 -1.986 1.00 24.14 C ATOM 0 H LEU A 38 0.058 1.019 -4.598 1.00 73.44 H new ATOM 0 HA LEU A 38 -1.556 -1.211 -4.328 1.00 41.34 H new ATOM 0 HB2 LEU A 38 -2.167 1.731 -4.750 1.00 44.13 H new ATOM 0 HB3 LEU A 38 -3.425 0.554 -4.430 1.00 44.13 H new ATOM 0 HG LEU A 38 -1.072 0.948 -2.572 1.00 31.33 H new ATOM 0 HD11 LEU A 38 -2.562 2.370 -1.210 1.00 62.13 H new ATOM 0 HD12 LEU A 38 -2.247 3.087 -2.808 1.00 62.13 H new ATOM 0 HD13 LEU A 38 -3.801 2.282 -2.485 1.00 62.13 H new ATOM 0 HD21 LEU A 38 -2.596 -0.070 -0.919 1.00 24.14 H new ATOM 0 HD22 LEU A 38 -3.841 -0.241 -2.179 1.00 24.14 H new ATOM 0 HD23 LEU A 38 -2.316 -1.148 -2.307 1.00 24.14 H new ATOM 585 N LYS A 39 -2.006 0.316 -7.234 1.00 71.01 N ATOM 586 CA LYS A 39 -2.565 0.141 -8.572 1.00 25.03 C ATOM 587 C LYS A 39 -1.930 -1.051 -9.291 1.00 63.13 C ATOM 588 O LYS A 39 -2.578 -1.717 -10.099 1.00 11.21 O ATOM 589 CB LYS A 39 -2.387 1.418 -9.405 1.00 61.53 C ATOM 590 CG LYS A 39 -0.935 1.812 -9.628 1.00 41.52 C ATOM 591 CD LYS A 39 -0.807 3.114 -10.406 1.00 25.11 C ATOM 592 CE LYS A 39 -1.411 4.290 -9.650 1.00 63.13 C ATOM 593 NZ LYS A 39 -1.078 5.593 -10.289 1.00 61.32 N ATOM 0 H LYS A 39 -1.542 1.212 -7.084 1.00 71.01 H new ATOM 0 HA LYS A 39 -3.630 -0.060 -8.459 1.00 25.03 H new ATOM 0 HB2 LYS A 39 -2.868 1.278 -10.373 1.00 61.53 H new ATOM 0 HB3 LYS A 39 -2.904 2.239 -8.908 1.00 61.53 H new ATOM 0 HG2 LYS A 39 -0.436 1.916 -8.664 1.00 41.52 H new ATOM 0 HG3 LYS A 39 -0.423 1.016 -10.168 1.00 41.52 H new ATOM 0 HD2 LYS A 39 0.245 3.314 -10.608 1.00 25.11 H new ATOM 0 HD3 LYS A 39 -1.302 3.010 -11.371 1.00 25.11 H new ATOM 0 HE2 LYS A 39 -2.494 4.174 -9.605 1.00 63.13 H new ATOM 0 HE3 LYS A 39 -1.047 4.286 -8.623 1.00 63.13 H new ATOM 0 HZ1 LYS A 39 -1.550 6.363 -9.773 1.00 61.32 H new ATOM 0 HZ2 LYS A 39 -0.049 5.739 -10.264 1.00 61.32 H new ATOM 0 HZ3 LYS A 39 -1.403 5.588 -11.277 1.00 61.32 H new ATOM 607 N LEU A 40 -0.669 -1.328 -8.980 1.00 12.34 N ATOM 608 CA LEU A 40 0.049 -2.428 -9.613 1.00 65.31 C ATOM 609 C LEU A 40 -0.352 -3.768 -8.998 1.00 10.41 C ATOM 610 O LEU A 40 -0.294 -4.804 -9.660 1.00 25.24 O ATOM 611 CB LEU A 40 1.562 -2.223 -9.491 1.00 21.43 C ATOM 612 CG LEU A 40 2.115 -0.996 -10.225 1.00 71.15 C ATOM 613 CD1 LEU A 40 3.615 -0.868 -10.006 1.00 42.12 C ATOM 614 CD2 LEU A 40 1.802 -1.078 -11.711 1.00 35.12 C ATOM 0 H LEU A 40 -0.123 -0.807 -8.294 1.00 12.34 H new ATOM 0 HA LEU A 40 -0.220 -2.441 -10.669 1.00 65.31 H new ATOM 0 HB2 LEU A 40 1.817 -2.140 -8.435 1.00 21.43 H new ATOM 0 HB3 LEU A 40 2.065 -3.112 -9.872 1.00 21.43 H new ATOM 0 HG LEU A 40 1.632 -0.108 -9.817 1.00 71.15 H new ATOM 0 HD11 LEU A 40 3.986 0.009 -10.536 1.00 42.12 H new ATOM 0 HD12 LEU A 40 3.819 -0.762 -8.941 1.00 42.12 H new ATOM 0 HD13 LEU A 40 4.115 -1.759 -10.385 1.00 42.12 H new ATOM 0 HD21 LEU A 40 2.202 -0.199 -12.216 1.00 35.12 H new ATOM 0 HD22 LEU A 40 2.257 -1.976 -12.130 1.00 35.12 H new ATOM 0 HD23 LEU A 40 0.722 -1.119 -11.854 1.00 35.12 H new ATOM 626 N ARG A 41 -0.776 -3.737 -7.737 1.00 74.41 N ATOM 627 CA ARG A 41 -1.177 -4.949 -7.029 1.00 52.01 C ATOM 628 C ARG A 41 -2.697 -5.108 -7.029 1.00 13.42 C ATOM 629 O ARG A 41 -3.246 -5.873 -6.237 1.00 72.52 O ATOM 630 CB ARG A 41 -0.641 -4.933 -5.591 1.00 25.52 C ATOM 631 CG ARG A 41 0.875 -5.010 -5.510 1.00 14.23 C ATOM 632 CD ARG A 41 1.373 -4.943 -4.073 1.00 32.41 C ATOM 633 NE ARG A 41 2.836 -4.965 -4.004 1.00 33.25 N ATOM 634 CZ ARG A 41 3.569 -4.022 -3.408 1.00 5.44 C ATOM 635 NH1 ARG A 41 2.980 -3.045 -2.729 1.00 63.33 N ATOM 636 NH2 ARG A 41 4.892 -4.076 -3.461 1.00 55.20 N ATOM 0 H ARG A 41 -0.851 -2.883 -7.184 1.00 74.41 H new ATOM 0 HA ARG A 41 -0.747 -5.803 -7.553 1.00 52.01 H new ATOM 0 HB2 ARG A 41 -0.978 -4.022 -5.096 1.00 25.52 H new ATOM 0 HB3 ARG A 41 -1.070 -5.772 -5.042 1.00 25.52 H new ATOM 0 HG2 ARG A 41 1.216 -5.938 -5.969 1.00 14.23 H new ATOM 0 HG3 ARG A 41 1.311 -4.192 -6.083 1.00 14.23 H new ATOM 0 HD2 ARG A 41 1.000 -4.034 -3.601 1.00 32.41 H new ATOM 0 HD3 ARG A 41 0.970 -5.784 -3.509 1.00 32.41 H new ATOM 0 HE ARG A 41 3.324 -5.748 -4.438 1.00 33.25 H new ATOM 0 HH11 ARG A 41 1.963 -3.013 -2.661 1.00 63.33 H new ATOM 0 HH12 ARG A 41 3.545 -2.327 -2.275 1.00 63.33 H new ATOM 0 HH21 ARG A 41 5.352 -4.839 -3.958 1.00 55.20 H new ATOM 0 HH22 ARG A 41 5.451 -3.355 -3.005 1.00 55.20 H new ATOM 650 N SER A 42 -3.364 -4.372 -7.925 1.00 44.54 N ATOM 651 CA SER A 42 -4.814 -4.478 -8.114 1.00 12.41 C ATOM 652 C SER A 42 -5.567 -4.004 -6.866 1.00 70.41 C ATOM 653 O SER A 42 -6.676 -4.462 -6.574 1.00 1.03 O ATOM 654 CB SER A 42 -5.192 -5.924 -8.464 1.00 10.12 C ATOM 655 OG SER A 42 -6.545 -6.026 -8.879 1.00 4.32 O ATOM 0 H SER A 42 -2.916 -3.689 -8.536 1.00 44.54 H new ATOM 0 HA SER A 42 -5.105 -3.830 -8.941 1.00 12.41 H new ATOM 0 HB2 SER A 42 -4.539 -6.289 -9.257 1.00 10.12 H new ATOM 0 HB3 SER A 42 -5.028 -6.563 -7.597 1.00 10.12 H new ATOM 0 HG SER A 42 -7.113 -5.507 -8.272 1.00 4.32 H new ATOM 661 N LEU A 43 -4.970 -3.059 -6.158 1.00 62.42 N ATOM 662 CA LEU A 43 -5.545 -2.526 -4.934 1.00 34.55 C ATOM 663 C LEU A 43 -6.047 -1.100 -5.141 1.00 52.22 C ATOM 664 O LEU A 43 -5.498 -0.355 -5.954 1.00 44.01 O ATOM 665 CB LEU A 43 -4.491 -2.551 -3.828 1.00 11.24 C ATOM 666 CG LEU A 43 -4.239 -3.915 -3.188 1.00 35.30 C ATOM 667 CD1 LEU A 43 -2.874 -3.946 -2.520 1.00 12.23 C ATOM 668 CD2 LEU A 43 -5.325 -4.221 -2.173 1.00 21.01 C ATOM 0 H LEU A 43 -4.076 -2.641 -6.415 1.00 62.42 H new ATOM 0 HA LEU A 43 -6.395 -3.146 -4.649 1.00 34.55 H new ATOM 0 HB2 LEU A 43 -3.551 -2.183 -4.238 1.00 11.24 H new ATOM 0 HB3 LEU A 43 -4.793 -1.853 -3.047 1.00 11.24 H new ATOM 0 HG LEU A 43 -4.259 -4.675 -3.969 1.00 35.30 H new ATOM 0 HD11 LEU A 43 -2.712 -4.925 -2.069 1.00 12.23 H new ATOM 0 HD12 LEU A 43 -2.100 -3.756 -3.264 1.00 12.23 H new ATOM 0 HD13 LEU A 43 -2.830 -3.179 -1.747 1.00 12.23 H new ATOM 0 HD21 LEU A 43 -5.137 -5.195 -1.722 1.00 21.01 H new ATOM 0 HD22 LEU A 43 -5.324 -3.455 -1.397 1.00 21.01 H new ATOM 0 HD23 LEU A 43 -6.295 -4.232 -2.670 1.00 21.01 H new ATOM 680 N PRO A 44 -7.118 -0.713 -4.424 1.00 24.33 N ATOM 681 CA PRO A 44 -7.630 0.660 -4.438 1.00 72.55 C ATOM 682 C PRO A 44 -6.600 1.647 -3.901 1.00 1.43 C ATOM 683 O PRO A 44 -5.885 1.352 -2.942 1.00 73.20 O ATOM 684 CB PRO A 44 -8.856 0.607 -3.517 1.00 45.04 C ATOM 685 CG PRO A 44 -9.216 -0.836 -3.435 1.00 33.32 C ATOM 686 CD PRO A 44 -7.923 -1.588 -3.561 1.00 54.35 C ATOM 0 HA PRO A 44 -7.867 1.000 -5.446 1.00 72.55 H new ATOM 0 HB2 PRO A 44 -8.627 1.013 -2.532 1.00 45.04 H new ATOM 0 HB3 PRO A 44 -9.679 1.196 -3.921 1.00 45.04 H new ATOM 0 HG2 PRO A 44 -9.710 -1.063 -2.490 1.00 33.32 H new ATOM 0 HG3 PRO A 44 -9.908 -1.112 -4.231 1.00 33.32 H new ATOM 0 HD2 PRO A 44 -7.451 -1.745 -2.591 1.00 54.35 H new ATOM 0 HD3 PRO A 44 -8.069 -2.572 -4.007 1.00 54.35 H new ATOM 694 N VAL A 45 -6.537 2.818 -4.515 1.00 23.55 N ATOM 695 CA VAL A 45 -5.529 3.806 -4.176 1.00 45.05 C ATOM 696 C VAL A 45 -6.113 4.928 -3.323 1.00 62.22 C ATOM 697 O VAL A 45 -5.382 5.643 -2.640 1.00 4.12 O ATOM 698 CB VAL A 45 -4.878 4.409 -5.443 1.00 72.24 C ATOM 699 CG1 VAL A 45 -4.184 3.327 -6.255 1.00 22.22 C ATOM 700 CG2 VAL A 45 -5.906 5.136 -6.297 1.00 24.11 C ATOM 0 H VAL A 45 -7.177 3.107 -5.255 1.00 23.55 H new ATOM 0 HA VAL A 45 -4.763 3.287 -3.600 1.00 45.05 H new ATOM 0 HB VAL A 45 -4.132 5.136 -5.121 1.00 72.24 H new ATOM 0 HG11 VAL A 45 -3.732 3.771 -7.142 1.00 22.22 H new ATOM 0 HG12 VAL A 45 -3.409 2.858 -5.649 1.00 22.22 H new ATOM 0 HG13 VAL A 45 -4.913 2.575 -6.557 1.00 22.22 H new ATOM 0 HG21 VAL A 45 -5.419 5.549 -7.180 1.00 24.11 H new ATOM 0 HG22 VAL A 45 -6.683 4.437 -6.605 1.00 24.11 H new ATOM 0 HG23 VAL A 45 -6.354 5.944 -5.718 1.00 24.11 H new ATOM 710 N SER A 46 -7.430 5.079 -3.361 1.00 24.35 N ATOM 711 CA SER A 46 -8.092 6.151 -2.634 1.00 73.11 C ATOM 712 C SER A 46 -8.223 5.824 -1.145 1.00 33.30 C ATOM 713 O SER A 46 -9.020 4.973 -0.746 1.00 71.21 O ATOM 714 CB SER A 46 -9.459 6.425 -3.252 1.00 34.52 C ATOM 715 OG SER A 46 -9.330 6.743 -4.630 1.00 32.44 O ATOM 0 H SER A 46 -8.059 4.473 -3.887 1.00 24.35 H new ATOM 0 HA SER A 46 -7.479 7.049 -2.713 1.00 73.11 H new ATOM 0 HB2 SER A 46 -10.099 5.551 -3.133 1.00 34.52 H new ATOM 0 HB3 SER A 46 -9.943 7.249 -2.727 1.00 34.52 H new ATOM 0 HG SER A 46 -10.217 6.914 -5.011 1.00 32.44 H new ATOM 721 N GLY A 47 -7.420 6.500 -0.337 1.00 15.34 N ATOM 722 CA GLY A 47 -7.458 6.316 1.099 1.00 51.03 C ATOM 723 C GLY A 47 -6.402 7.150 1.786 1.00 32.14 C ATOM 724 O GLY A 47 -5.739 7.964 1.141 1.00 52.04 O ATOM 0 H GLY A 47 -6.733 7.183 -0.657 1.00 15.34 H new ATOM 0 HA2 GLY A 47 -8.443 6.589 1.477 1.00 51.03 H new ATOM 0 HA3 GLY A 47 -7.305 5.263 1.337 1.00 51.03 H new ATOM 728 N THR A 48 -6.239 6.960 3.085 1.00 61.04 N ATOM 729 CA THR A 48 -5.222 7.679 3.830 1.00 70.11 C ATOM 730 C THR A 48 -3.923 6.883 3.836 1.00 33.44 C ATOM 731 O THR A 48 -3.939 5.671 3.621 1.00 15.51 O ATOM 732 CB THR A 48 -5.670 7.947 5.279 1.00 64.01 C ATOM 733 OG1 THR A 48 -5.974 6.711 5.938 1.00 24.05 O ATOM 734 CG2 THR A 48 -6.890 8.859 5.312 1.00 71.31 C ATOM 0 H THR A 48 -6.798 6.315 3.644 1.00 61.04 H new ATOM 0 HA THR A 48 -5.064 8.639 3.339 1.00 70.11 H new ATOM 0 HB THR A 48 -4.851 8.443 5.800 1.00 64.01 H new ATOM 0 HG1 THR A 48 -6.256 6.892 6.859 1.00 24.05 H new ATOM 0 HG21 THR A 48 -7.186 9.033 6.346 1.00 71.31 H new ATOM 0 HG22 THR A 48 -6.646 9.811 4.840 1.00 71.31 H new ATOM 0 HG23 THR A 48 -7.712 8.387 4.773 1.00 71.31 H new ATOM 742 N LYS A 49 -2.810 7.568 4.089 1.00 12.31 N ATOM 743 CA LYS A 49 -1.486 6.946 4.075 1.00 12.04 C ATOM 744 C LYS A 49 -1.452 5.673 4.922 1.00 22.21 C ATOM 745 O LYS A 49 -0.954 4.639 4.476 1.00 74.21 O ATOM 746 CB LYS A 49 -0.435 7.943 4.573 1.00 30.41 C ATOM 747 CG LYS A 49 0.994 7.425 4.504 1.00 30.24 C ATOM 748 CD LYS A 49 1.991 8.480 4.953 1.00 34.43 C ATOM 749 CE LYS A 49 3.419 7.974 4.870 1.00 42.43 C ATOM 750 NZ LYS A 49 4.392 9.011 5.292 1.00 65.04 N ATOM 0 H LYS A 49 -2.799 8.564 4.308 1.00 12.31 H new ATOM 0 HA LYS A 49 -1.258 6.664 3.047 1.00 12.04 H new ATOM 0 HB2 LYS A 49 -0.508 8.857 3.983 1.00 30.41 H new ATOM 0 HB3 LYS A 49 -0.664 8.211 5.605 1.00 30.41 H new ATOM 0 HG2 LYS A 49 1.092 6.540 5.132 1.00 30.24 H new ATOM 0 HG3 LYS A 49 1.222 7.118 3.483 1.00 30.24 H new ATOM 0 HD2 LYS A 49 1.884 9.370 4.333 1.00 34.43 H new ATOM 0 HD3 LYS A 49 1.769 8.777 5.978 1.00 34.43 H new ATOM 0 HE2 LYS A 49 3.530 7.092 5.501 1.00 42.43 H new ATOM 0 HE3 LYS A 49 3.637 7.664 3.848 1.00 42.43 H new ATOM 0 HZ1 LYS A 49 5.357 8.630 5.222 1.00 65.04 H new ATOM 0 HZ2 LYS A 49 4.303 9.843 4.674 1.00 65.04 H new ATOM 0 HZ3 LYS A 49 4.199 9.288 6.276 1.00 65.04 H new ATOM 764 N THR A 50 -2.002 5.747 6.131 1.00 23.10 N ATOM 765 CA THR A 50 -2.017 4.602 7.036 1.00 63.32 C ATOM 766 C THR A 50 -2.798 3.432 6.434 1.00 62.24 C ATOM 767 O THR A 50 -2.296 2.309 6.374 1.00 43.45 O ATOM 768 CB THR A 50 -2.623 4.979 8.403 1.00 75.31 C ATOM 769 OG1 THR A 50 -1.931 6.115 8.947 1.00 2.12 O ATOM 770 CG2 THR A 50 -2.538 3.817 9.387 1.00 72.30 C ATOM 0 H THR A 50 -2.443 6.587 6.506 1.00 23.10 H new ATOM 0 HA THR A 50 -0.981 4.296 7.183 1.00 63.32 H new ATOM 0 HB THR A 50 -3.674 5.223 8.248 1.00 75.31 H new ATOM 0 HG1 THR A 50 -2.321 6.351 9.814 1.00 2.12 H new ATOM 0 HG21 THR A 50 -2.974 4.115 10.341 1.00 72.30 H new ATOM 0 HG22 THR A 50 -3.086 2.963 8.989 1.00 72.30 H new ATOM 0 HG23 THR A 50 -1.494 3.541 9.535 1.00 72.30 H new ATOM 778 N GLU A 51 -4.011 3.706 5.960 1.00 32.35 N ATOM 779 CA GLU A 51 -4.866 2.665 5.404 1.00 60.31 C ATOM 780 C GLU A 51 -4.223 2.014 4.188 1.00 2.41 C ATOM 781 O GLU A 51 -4.326 0.804 4.003 1.00 70.50 O ATOM 782 CB GLU A 51 -6.227 3.235 5.019 1.00 44.11 C ATOM 783 CG GLU A 51 -7.009 3.793 6.195 1.00 73.22 C ATOM 784 CD GLU A 51 -7.300 2.753 7.254 1.00 72.21 C ATOM 785 OE1 GLU A 51 -8.269 1.983 7.086 1.00 35.40 O ATOM 786 OE2 GLU A 51 -6.572 2.708 8.267 1.00 55.25 O ATOM 0 H GLU A 51 -4.422 4.639 5.951 1.00 32.35 H new ATOM 0 HA GLU A 51 -5.000 1.906 6.174 1.00 60.31 H new ATOM 0 HB2 GLU A 51 -6.085 4.024 4.281 1.00 44.11 H new ATOM 0 HB3 GLU A 51 -6.816 2.453 4.540 1.00 44.11 H new ATOM 0 HG2 GLU A 51 -6.447 4.613 6.643 1.00 73.22 H new ATOM 0 HG3 GLU A 51 -7.949 4.210 5.835 1.00 73.22 H new ATOM 793 N LEU A 52 -3.557 2.817 3.367 1.00 22.03 N ATOM 794 CA LEU A 52 -2.892 2.304 2.175 1.00 0.44 C ATOM 795 C LEU A 52 -1.817 1.291 2.556 1.00 4.51 C ATOM 796 O LEU A 52 -1.749 0.200 1.987 1.00 13.55 O ATOM 797 CB LEU A 52 -2.274 3.449 1.369 1.00 51.22 C ATOM 798 CG LEU A 52 -3.249 4.551 0.939 1.00 32.21 C ATOM 799 CD1 LEU A 52 -2.551 5.564 0.049 1.00 42.33 C ATOM 800 CD2 LEU A 52 -4.460 3.963 0.231 1.00 4.31 C ATOM 0 H LEU A 52 -3.463 3.823 3.504 1.00 22.03 H new ATOM 0 HA LEU A 52 -3.638 1.805 1.557 1.00 0.44 H new ATOM 0 HB2 LEU A 52 -1.480 3.901 1.963 1.00 51.22 H new ATOM 0 HB3 LEU A 52 -1.807 3.032 0.477 1.00 51.22 H new ATOM 0 HG LEU A 52 -3.598 5.061 1.837 1.00 32.21 H new ATOM 0 HD11 LEU A 52 -3.259 6.338 -0.246 1.00 42.33 H new ATOM 0 HD12 LEU A 52 -1.723 6.018 0.594 1.00 42.33 H new ATOM 0 HD13 LEU A 52 -2.169 5.064 -0.841 1.00 42.33 H new ATOM 0 HD21 LEU A 52 -5.135 4.767 -0.063 1.00 4.31 H new ATOM 0 HD22 LEU A 52 -4.135 3.420 -0.656 1.00 4.31 H new ATOM 0 HD23 LEU A 52 -4.979 3.281 0.904 1.00 4.31 H new ATOM 812 N ILE A 53 -0.998 1.650 3.539 1.00 72.42 N ATOM 813 CA ILE A 53 0.058 0.769 4.025 1.00 61.43 C ATOM 814 C ILE A 53 -0.535 -0.503 4.627 1.00 64.34 C ATOM 815 O ILE A 53 -0.121 -1.615 4.290 1.00 63.14 O ATOM 816 CB ILE A 53 0.932 1.476 5.084 1.00 44.22 C ATOM 817 CG1 ILE A 53 1.586 2.726 4.485 1.00 30.03 C ATOM 818 CG2 ILE A 53 1.993 0.528 5.629 1.00 53.21 C ATOM 819 CD1 ILE A 53 2.335 3.567 5.497 1.00 0.44 C ATOM 0 H ILE A 53 -1.046 2.550 4.017 1.00 72.42 H new ATOM 0 HA ILE A 53 0.683 0.507 3.171 1.00 61.43 H new ATOM 0 HB ILE A 53 0.291 1.780 5.911 1.00 44.22 H new ATOM 0 HG12 ILE A 53 2.275 2.422 3.697 1.00 30.03 H new ATOM 0 HG13 ILE A 53 0.816 3.338 4.016 1.00 30.03 H new ATOM 0 HG21 ILE A 53 2.597 1.047 6.373 1.00 53.21 H new ATOM 0 HG22 ILE A 53 1.509 -0.333 6.090 1.00 53.21 H new ATOM 0 HG23 ILE A 53 2.633 0.191 4.814 1.00 53.21 H new ATOM 0 HD11 ILE A 53 2.770 4.433 4.999 1.00 0.44 H new ATOM 0 HD12 ILE A 53 1.646 3.902 6.273 1.00 0.44 H new ATOM 0 HD13 ILE A 53 3.128 2.972 5.949 1.00 0.44 H new ATOM 831 N GLU A 54 -1.518 -0.329 5.500 1.00 50.34 N ATOM 832 CA GLU A 54 -2.170 -1.449 6.171 1.00 72.22 C ATOM 833 C GLU A 54 -2.826 -2.398 5.172 1.00 12.45 C ATOM 834 O GLU A 54 -2.752 -3.618 5.323 1.00 71.22 O ATOM 835 CB GLU A 54 -3.212 -0.929 7.162 1.00 62.22 C ATOM 836 CG GLU A 54 -2.779 -1.031 8.616 1.00 3.03 C ATOM 837 CD GLU A 54 -1.352 -0.577 8.844 1.00 73.44 C ATOM 838 OE1 GLU A 54 -1.099 0.643 8.851 1.00 54.42 O ATOM 839 OE2 GLU A 54 -0.479 -1.451 9.044 1.00 70.05 O ATOM 0 H GLU A 54 -1.885 0.586 5.763 1.00 50.34 H new ATOM 0 HA GLU A 54 -1.404 -2.009 6.708 1.00 72.22 H new ATOM 0 HB2 GLU A 54 -3.432 0.113 6.930 1.00 62.22 H new ATOM 0 HB3 GLU A 54 -4.138 -1.488 7.028 1.00 62.22 H new ATOM 0 HG2 GLU A 54 -3.448 -0.429 9.231 1.00 3.03 H new ATOM 0 HG3 GLU A 54 -2.883 -2.064 8.948 1.00 3.03 H new ATOM 846 N ARG A 55 -3.451 -1.834 4.144 1.00 10.54 N ATOM 847 CA ARG A 55 -4.145 -2.634 3.139 1.00 24.33 C ATOM 848 C ARG A 55 -3.153 -3.476 2.341 1.00 10.30 C ATOM 849 O ARG A 55 -3.446 -4.611 1.972 1.00 4.32 O ATOM 850 CB ARG A 55 -4.954 -1.733 2.202 1.00 70.43 C ATOM 851 CG ARG A 55 -5.961 -2.489 1.353 1.00 31.44 C ATOM 852 CD ARG A 55 -6.892 -1.538 0.625 1.00 44.13 C ATOM 853 NE ARG A 55 -7.966 -2.245 -0.076 1.00 64.20 N ATOM 854 CZ ARG A 55 -9.224 -2.306 0.362 1.00 65.14 C ATOM 855 NH1 ARG A 55 -9.549 -1.783 1.540 1.00 11.22 N ATOM 856 NH2 ARG A 55 -10.155 -2.912 -0.369 1.00 63.20 N ATOM 0 H ARG A 55 -3.492 -0.827 3.984 1.00 10.54 H new ATOM 0 HA ARG A 55 -4.832 -3.307 3.653 1.00 24.33 H new ATOM 0 HB2 ARG A 55 -5.480 -0.985 2.795 1.00 70.43 H new ATOM 0 HB3 ARG A 55 -4.269 -1.196 1.546 1.00 70.43 H new ATOM 0 HG2 ARG A 55 -5.435 -3.112 0.629 1.00 31.44 H new ATOM 0 HG3 ARG A 55 -6.544 -3.159 1.986 1.00 31.44 H new ATOM 0 HD2 ARG A 55 -7.326 -0.838 1.340 1.00 44.13 H new ATOM 0 HD3 ARG A 55 -6.319 -0.948 -0.091 1.00 44.13 H new ATOM 0 HE ARG A 55 -7.738 -2.718 -0.950 1.00 64.20 H new ATOM 0 HH11 ARG A 55 -8.835 -1.333 2.113 1.00 11.22 H new ATOM 0 HH12 ARG A 55 -10.512 -1.832 1.871 1.00 11.22 H new ATOM 0 HH21 ARG A 55 -9.907 -3.331 -1.265 1.00 63.20 H new ATOM 0 HH22 ARG A 55 -11.117 -2.958 -0.033 1.00 63.20 H new ATOM 870 N LEU A 56 -1.975 -2.918 2.085 1.00 61.13 N ATOM 871 CA LEU A 56 -0.909 -3.653 1.411 1.00 43.52 C ATOM 872 C LEU A 56 -0.495 -4.865 2.238 1.00 12.12 C ATOM 873 O LEU A 56 -0.321 -5.968 1.712 1.00 43.45 O ATOM 874 CB LEU A 56 0.305 -2.749 1.186 1.00 40.35 C ATOM 875 CG LEU A 56 0.127 -1.658 0.129 1.00 42.41 C ATOM 876 CD1 LEU A 56 1.296 -0.686 0.160 1.00 31.41 C ATOM 877 CD2 LEU A 56 -0.002 -2.278 -1.252 1.00 21.12 C ATOM 0 H LEU A 56 -1.733 -1.959 2.334 1.00 61.13 H new ATOM 0 HA LEU A 56 -1.286 -3.990 0.445 1.00 43.52 H new ATOM 0 HB2 LEU A 56 0.563 -2.275 2.133 1.00 40.35 H new ATOM 0 HB3 LEU A 56 1.152 -3.372 0.900 1.00 40.35 H new ATOM 0 HG LEU A 56 -0.786 -1.108 0.354 1.00 42.41 H new ATOM 0 HD11 LEU A 56 1.150 0.082 -0.599 1.00 31.41 H new ATOM 0 HD12 LEU A 56 1.354 -0.218 1.143 1.00 31.41 H new ATOM 0 HD13 LEU A 56 2.222 -1.224 -0.041 1.00 31.41 H new ATOM 0 HD21 LEU A 56 -0.128 -1.490 -1.994 1.00 21.12 H new ATOM 0 HD22 LEU A 56 0.897 -2.850 -1.479 1.00 21.12 H new ATOM 0 HD23 LEU A 56 -0.868 -2.939 -1.274 1.00 21.12 H new ATOM 889 N ARG A 57 -0.354 -4.652 3.539 1.00 14.00 N ATOM 890 CA ARG A 57 0.073 -5.700 4.456 1.00 72.45 C ATOM 891 C ARG A 57 -0.981 -6.800 4.545 1.00 65.53 C ATOM 892 O ARG A 57 -0.654 -7.990 4.524 1.00 53.32 O ATOM 893 CB ARG A 57 0.341 -5.102 5.839 1.00 24.02 C ATOM 894 CG ARG A 57 1.323 -3.942 5.809 1.00 72.24 C ATOM 895 CD ARG A 57 1.423 -3.249 7.159 1.00 25.33 C ATOM 896 NE ARG A 57 2.119 -4.058 8.157 1.00 55.01 N ATOM 897 CZ ARG A 57 2.384 -3.642 9.390 1.00 1.43 C ATOM 898 NH1 ARG A 57 1.930 -2.467 9.809 1.00 21.54 N ATOM 899 NH2 ARG A 57 3.076 -4.418 10.212 1.00 55.11 N ATOM 0 H ARG A 57 -0.531 -3.753 3.987 1.00 14.00 H new ATOM 0 HA ARG A 57 0.994 -6.143 4.077 1.00 72.45 H new ATOM 0 HB2 ARG A 57 -0.601 -4.761 6.269 1.00 24.02 H new ATOM 0 HB3 ARG A 57 0.728 -5.881 6.496 1.00 24.02 H new ATOM 0 HG2 ARG A 57 2.307 -4.307 5.514 1.00 72.24 H new ATOM 0 HG3 ARG A 57 1.011 -3.221 5.053 1.00 72.24 H new ATOM 0 HD2 ARG A 57 1.945 -2.300 7.038 1.00 25.33 H new ATOM 0 HD3 ARG A 57 0.421 -3.018 7.519 1.00 25.33 H new ATOM 0 HE ARG A 57 2.419 -4.996 7.891 1.00 55.01 H new ATOM 0 HH11 ARG A 57 1.376 -1.882 9.183 1.00 21.54 H new ATOM 0 HH12 ARG A 57 2.135 -2.150 10.756 1.00 21.54 H new ATOM 0 HH21 ARG A 57 3.403 -5.331 9.897 1.00 55.11 H new ATOM 0 HH22 ARG A 57 3.282 -4.102 11.160 1.00 55.11 H new ATOM 913 N ALA A 58 -2.245 -6.394 4.620 1.00 34.31 N ATOM 914 CA ALA A 58 -3.359 -7.336 4.693 1.00 72.10 C ATOM 915 C ALA A 58 -3.493 -8.131 3.396 1.00 35.33 C ATOM 916 O ALA A 58 -3.832 -9.316 3.411 1.00 53.32 O ATOM 917 CB ALA A 58 -4.652 -6.594 4.999 1.00 73.22 C ATOM 0 H ALA A 58 -2.525 -5.413 4.632 1.00 34.31 H new ATOM 0 HA ALA A 58 -3.157 -8.042 5.499 1.00 72.10 H new ATOM 0 HB1 ALA A 58 -5.476 -7.305 5.051 1.00 73.22 H new ATOM 0 HB2 ALA A 58 -4.558 -6.077 5.954 1.00 73.22 H new ATOM 0 HB3 ALA A 58 -4.850 -5.867 4.211 1.00 73.22 H new ATOM 923 N TYR A 59 -3.222 -7.470 2.276 1.00 52.23 N ATOM 924 CA TYR A 59 -3.271 -8.118 0.969 1.00 21.01 C ATOM 925 C TYR A 59 -2.256 -9.258 0.895 1.00 34.32 C ATOM 926 O TYR A 59 -2.613 -10.398 0.610 1.00 24.31 O ATOM 927 CB TYR A 59 -3.011 -7.089 -0.139 1.00 73.44 C ATOM 928 CG TYR A 59 -2.972 -7.668 -1.537 1.00 1.21 C ATOM 929 CD1 TYR A 59 -4.061 -8.360 -2.060 1.00 21.44 C ATOM 930 CD2 TYR A 59 -1.845 -7.518 -2.338 1.00 55.14 C ATOM 931 CE1 TYR A 59 -4.024 -8.883 -3.339 1.00 4.40 C ATOM 932 CE2 TYR A 59 -1.803 -8.039 -3.617 1.00 61.31 C ATOM 933 CZ TYR A 59 -2.894 -8.721 -4.112 1.00 10.21 C ATOM 934 OH TYR A 59 -2.850 -9.249 -5.384 1.00 53.32 O ATOM 0 H TYR A 59 -2.965 -6.483 2.246 1.00 52.23 H new ATOM 0 HA TYR A 59 -4.265 -8.541 0.826 1.00 21.01 H new ATOM 0 HB2 TYR A 59 -3.787 -6.325 -0.097 1.00 73.44 H new ATOM 0 HB3 TYR A 59 -2.062 -6.591 0.061 1.00 73.44 H new ATOM 0 HD1 TYR A 59 -4.948 -8.490 -1.457 1.00 21.44 H new ATOM 0 HD2 TYR A 59 -0.988 -6.985 -1.954 1.00 55.14 H new ATOM 0 HE1 TYR A 59 -4.877 -9.417 -3.731 1.00 4.40 H new ATOM 0 HE2 TYR A 59 -0.920 -7.913 -4.226 1.00 61.31 H new ATOM 0 HH TYR A 59 -1.983 -9.044 -5.793 1.00 53.32 H new ATOM 944 N GLN A 60 -0.999 -8.945 1.180 1.00 22.14 N ATOM 945 CA GLN A 60 0.074 -9.935 1.136 1.00 21.10 C ATOM 946 C GLN A 60 -0.139 -11.051 2.155 1.00 64.10 C ATOM 947 O GLN A 60 0.176 -12.215 1.891 1.00 22.31 O ATOM 948 CB GLN A 60 1.421 -9.252 1.379 1.00 64.41 C ATOM 949 CG GLN A 60 2.041 -8.677 0.122 1.00 65.34 C ATOM 950 CD GLN A 60 2.382 -9.751 -0.887 1.00 23.25 C ATOM 951 OE1 GLN A 60 1.571 -10.097 -1.740 1.00 22.34 O ATOM 952 NE2 GLN A 60 3.584 -10.300 -0.787 1.00 71.42 N ATOM 0 H GLN A 60 -0.694 -8.009 1.446 1.00 22.14 H new ATOM 0 HA GLN A 60 0.067 -10.390 0.145 1.00 21.10 H new ATOM 0 HB2 GLN A 60 1.288 -8.452 2.108 1.00 64.41 H new ATOM 0 HB3 GLN A 60 2.111 -9.972 1.818 1.00 64.41 H new ATOM 0 HG2 GLN A 60 1.351 -7.963 -0.328 1.00 65.34 H new ATOM 0 HG3 GLN A 60 2.944 -8.126 0.383 1.00 65.34 H new ATOM 0 HE21 GLN A 60 4.230 -9.984 -0.064 1.00 71.42 H new ATOM 0 HE22 GLN A 60 3.863 -11.038 -1.433 1.00 71.42 H new ATOM 961 N ASP A 61 -0.684 -10.690 3.310 1.00 3.32 N ATOM 962 CA ASP A 61 -0.887 -11.638 4.404 1.00 32.33 C ATOM 963 C ASP A 61 -1.848 -12.758 4.012 1.00 24.43 C ATOM 964 O ASP A 61 -1.591 -13.930 4.294 1.00 42.44 O ATOM 965 CB ASP A 61 -1.419 -10.909 5.643 1.00 61.21 C ATOM 966 CG ASP A 61 -1.661 -11.843 6.813 1.00 63.22 C ATOM 967 OD1 ASP A 61 -0.687 -12.197 7.510 1.00 35.11 O ATOM 968 OD2 ASP A 61 -2.825 -12.223 7.047 1.00 62.31 O ATOM 0 H ASP A 61 -0.996 -9.741 3.516 1.00 3.32 H new ATOM 0 HA ASP A 61 0.079 -12.089 4.631 1.00 32.33 H new ATOM 0 HB2 ASP A 61 -0.707 -10.139 5.940 1.00 61.21 H new ATOM 0 HB3 ASP A 61 -2.350 -10.402 5.389 1.00 61.21 H new ATOM 973 N GLN A 62 -2.941 -12.396 3.345 1.00 42.15 N ATOM 974 CA GLN A 62 -3.974 -13.367 2.991 1.00 64.13 C ATOM 975 C GLN A 62 -3.587 -14.171 1.752 1.00 64.41 C ATOM 976 O GLN A 62 -4.202 -15.196 1.452 1.00 5.42 O ATOM 977 CB GLN A 62 -5.314 -12.662 2.765 1.00 54.43 C ATOM 978 CG GLN A 62 -5.318 -11.702 1.589 1.00 0.11 C ATOM 979 CD GLN A 62 -6.598 -10.902 1.502 1.00 22.44 C ATOM 980 OE1 GLN A 62 -7.567 -11.324 0.873 1.00 22.34 O ATOM 981 NE2 GLN A 62 -6.614 -9.746 2.139 1.00 43.14 N ATOM 0 H GLN A 62 -3.134 -11.442 3.040 1.00 42.15 H new ATOM 0 HA GLN A 62 -4.073 -14.063 3.824 1.00 64.13 H new ATOM 0 HB2 GLN A 62 -6.087 -13.415 2.609 1.00 54.43 H new ATOM 0 HB3 GLN A 62 -5.581 -12.114 3.669 1.00 54.43 H new ATOM 0 HG2 GLN A 62 -4.472 -11.020 1.677 1.00 0.11 H new ATOM 0 HG3 GLN A 62 -5.180 -12.263 0.665 1.00 0.11 H new ATOM 0 HE21 GLN A 62 -5.788 -9.433 2.649 1.00 43.14 H new ATOM 0 HE22 GLN A 62 -7.452 -9.165 2.121 1.00 43.14 H new