USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 289 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 CYS SG : rot 150:sc= 0.932 USER MOD Set 1.2: A 40 ASN : amide:sc= 0.497 K(o=1.4,f=0.31) USER MOD Single : A 27 LYS NZ :NH3+ 169:sc= -0.0389 (180deg=-0.227) USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= -1.43 (180deg=-2.19) USER MOD Single : A 35 THR OG1 : rot 78:sc= 1.26 USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 47 CYS SG : rot 54:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 164:sc= -0.0398 (180deg=-0.306) USER MOD Single : A 54 TYR OH : rot -104:sc= 0.856 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 CYS SG : rot 23:sc= -0.884 USER MOD Single : A 58 MET CE :methyl 154:sc= -0.241 (180deg=-1.08) USER MOD Single : A 59 LYS NZ :NH3+ -170:sc= -0.0269 (180deg=-0.149) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 399 N LYS A 27 -3.275 2.788 -5.901 1.00 0.00 N ATOM 400 CA LYS A 27 -3.721 1.868 -6.944 1.00 0.00 C ATOM 401 C LYS A 27 -3.828 0.429 -6.423 1.00 0.00 C ATOM 402 O LYS A 27 -4.865 -0.212 -6.597 1.00 0.00 O ATOM 403 CB LYS A 27 -2.777 1.927 -8.149 1.00 0.00 C ATOM 404 CG LYS A 27 -2.810 3.258 -8.881 1.00 0.00 C ATOM 405 CD LYS A 27 -1.875 3.258 -10.078 1.00 0.00 C ATOM 406 CE LYS A 27 -1.954 4.567 -10.847 1.00 0.00 C ATOM 407 NZ LYS A 27 -1.626 5.738 -9.988 1.00 0.00 N ATOM 0 HA LYS A 27 -4.717 2.183 -7.256 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.759 1.732 -7.813 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.040 1.132 -8.846 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.827 3.467 -9.212 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.527 4.058 -8.197 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.851 3.094 -9.741 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.130 2.430 -10.740 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.267 4.533 -11.692 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.957 4.687 -11.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.508 6.583 -10.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.397 5.897 -9.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.743 5.553 -9.471 1.00 0.00 H new ATOM 421 N PRO A 28 -2.768 -0.108 -5.775 1.00 0.00 N ATOM 422 CA PRO A 28 -2.789 -1.477 -5.248 1.00 0.00 C ATOM 423 C PRO A 28 -3.762 -1.638 -4.084 1.00 0.00 C ATOM 424 O PRO A 28 -4.275 -2.730 -3.839 1.00 0.00 O ATOM 425 CB PRO A 28 -1.351 -1.703 -4.774 1.00 0.00 C ATOM 426 CG PRO A 28 -0.831 -0.339 -4.492 1.00 0.00 C ATOM 427 CD PRO A 28 -1.480 0.562 -5.504 1.00 0.00 C ATOM 0 HA PRO A 28 -3.122 -2.193 -5.999 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.321 -2.331 -3.883 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.756 -2.204 -5.537 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.077 -0.028 -3.477 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.255 -0.308 -4.580 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.624 1.569 -5.113 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.876 0.654 -6.407 1.00 0.00 H new ATOM 435 N GLU A 29 -4.012 -0.542 -3.374 1.00 0.00 N ATOM 436 CA GLU A 29 -4.921 -0.555 -2.238 1.00 0.00 C ATOM 437 C GLU A 29 -6.355 -0.820 -2.683 1.00 0.00 C ATOM 438 O GLU A 29 -7.119 -1.483 -1.982 1.00 0.00 O ATOM 439 CB GLU A 29 -4.837 0.775 -1.491 1.00 0.00 C ATOM 440 CG GLU A 29 -3.664 0.862 -0.529 1.00 0.00 C ATOM 441 CD GLU A 29 -2.323 0.717 -1.224 1.00 0.00 C ATOM 442 OE1 GLU A 29 -1.773 1.744 -1.672 1.00 0.00 O ATOM 443 OE2 GLU A 29 -1.823 -0.423 -1.318 1.00 0.00 O ATOM 0 H GLU A 29 -3.595 0.368 -3.568 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.622 -1.363 -1.570 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.761 1.585 -2.217 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.763 0.929 -0.936 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.697 1.819 -0.008 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.762 0.084 0.228 1.00 0.00 H new ATOM 450 N LYS A 30 -6.716 -0.297 -3.850 1.00 0.00 N ATOM 451 CA LYS A 30 -8.060 -0.482 -4.386 1.00 0.00 C ATOM 452 C LYS A 30 -8.269 -1.924 -4.844 1.00 0.00 C ATOM 453 O LYS A 30 -9.373 -2.461 -4.752 1.00 0.00 O ATOM 454 CB LYS A 30 -8.307 0.477 -5.553 1.00 0.00 C ATOM 455 CG LYS A 30 -8.376 1.939 -5.136 1.00 0.00 C ATOM 456 CD LYS A 30 -8.699 2.843 -6.316 1.00 0.00 C ATOM 457 CE LYS A 30 -7.510 2.984 -7.254 1.00 0.00 C ATOM 458 NZ LYS A 30 -6.370 3.686 -6.603 1.00 0.00 N ATOM 0 H LYS A 30 -6.098 0.258 -4.442 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.773 -0.264 -3.591 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.511 0.355 -6.288 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.240 0.204 -6.046 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.135 2.062 -4.364 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.424 2.238 -4.697 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.550 2.437 -6.864 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.994 3.827 -5.951 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.188 1.996 -7.583 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.814 3.533 -8.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.688 3.988 -7.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.722 4.520 -6.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.902 3.042 -5.934 1.00 0.00 H new ATOM 472 N GLU A 31 -7.197 -2.545 -5.332 1.00 0.00 N ATOM 473 CA GLU A 31 -7.262 -3.924 -5.805 1.00 0.00 C ATOM 474 C GLU A 31 -7.432 -4.896 -4.641 1.00 0.00 C ATOM 475 O GLU A 31 -8.304 -5.765 -4.668 1.00 0.00 O ATOM 476 CB GLU A 31 -5.995 -4.274 -6.590 1.00 0.00 C ATOM 477 CG GLU A 31 -6.006 -5.679 -7.173 1.00 0.00 C ATOM 478 CD GLU A 31 -4.706 -6.033 -7.869 1.00 0.00 C ATOM 479 OE1 GLU A 31 -4.588 -5.761 -9.082 1.00 0.00 O ATOM 480 OE2 GLU A 31 -3.807 -6.585 -7.200 1.00 0.00 O ATOM 0 H GLU A 31 -6.275 -2.115 -5.410 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.129 -4.014 -6.459 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.870 -3.555 -7.400 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.131 -4.169 -5.934 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.194 -6.398 -6.375 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.829 -5.767 -7.882 1.00 0.00 H new ATOM 487 N GLU A 32 -6.596 -4.740 -3.620 1.00 0.00 N ATOM 488 CA GLU A 32 -6.647 -5.608 -2.446 1.00 0.00 C ATOM 489 C GLU A 32 -7.955 -5.429 -1.681 1.00 0.00 C ATOM 490 O GLU A 32 -8.554 -6.403 -1.225 1.00 0.00 O ATOM 491 CB GLU A 32 -5.461 -5.321 -1.524 1.00 0.00 C ATOM 492 CG GLU A 32 -4.110 -5.500 -2.199 1.00 0.00 C ATOM 493 CD GLU A 32 -3.875 -6.923 -2.666 1.00 0.00 C ATOM 494 OE1 GLU A 32 -3.331 -7.724 -1.878 1.00 0.00 O ATOM 495 OE2 GLU A 32 -4.233 -7.234 -3.821 1.00 0.00 O ATOM 0 H GLU A 32 -5.874 -4.020 -3.580 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.593 -6.640 -2.791 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.540 -4.300 -1.151 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.516 -5.981 -0.658 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.042 -4.826 -3.053 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.320 -5.215 -1.504 1.00 0.00 H new ATOM 502 N ARG A 33 -8.391 -4.180 -1.540 1.00 0.00 N ATOM 503 CA ARG A 33 -9.627 -3.880 -0.827 1.00 0.00 C ATOM 504 C ARG A 33 -10.824 -4.501 -1.540 1.00 0.00 C ATOM 505 O ARG A 33 -11.656 -5.167 -0.921 1.00 0.00 O ATOM 506 CB ARG A 33 -9.818 -2.366 -0.704 1.00 0.00 C ATOM 507 CG ARG A 33 -10.912 -1.963 0.272 1.00 0.00 C ATOM 508 CD ARG A 33 -11.153 -0.462 0.249 1.00 0.00 C ATOM 509 NE ARG A 33 -11.604 -0.001 -1.061 1.00 0.00 N ATOM 510 CZ ARG A 33 -12.128 1.201 -1.282 1.00 0.00 C ATOM 511 NH1 ARG A 33 -12.267 2.062 -0.282 1.00 0.00 N ATOM 512 NH2 ARG A 33 -12.515 1.542 -2.503 1.00 0.00 N ATOM 0 H ARG A 33 -7.907 -3.362 -1.910 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.556 -4.309 0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.877 -1.915 -0.388 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.052 -1.958 -1.687 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.835 -2.485 0.021 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.635 -2.273 1.280 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.898 -0.203 1.001 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.233 0.057 0.519 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.512 -0.638 -1.852 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.972 1.803 0.659 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.669 2.983 -0.454 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.411 0.882 -3.274 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.917 2.464 -2.672 1.00 0.00 H new ATOM 526 N ASP A 34 -10.902 -4.280 -2.850 1.00 0.00 N ATOM 527 CA ASP A 34 -11.992 -4.817 -3.657 1.00 0.00 C ATOM 528 C ASP A 34 -12.029 -6.341 -3.581 1.00 0.00 C ATOM 529 O ASP A 34 -13.099 -6.940 -3.476 1.00 0.00 O ATOM 530 CB ASP A 34 -11.838 -4.374 -5.113 1.00 0.00 C ATOM 531 CG ASP A 34 -12.918 -4.948 -6.010 1.00 0.00 C ATOM 532 OD1 ASP A 34 -13.999 -4.331 -6.106 1.00 0.00 O ATOM 533 OD2 ASP A 34 -12.681 -6.015 -6.615 1.00 0.00 O ATOM 0 H ASP A 34 -10.221 -3.731 -3.375 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.930 -4.429 -3.260 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -11.868 -3.286 -5.164 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.860 -4.683 -5.482 1.00 0.00 H new ATOM 538 N THR A 35 -10.853 -6.959 -3.634 1.00 0.00 N ATOM 539 CA THR A 35 -10.745 -8.411 -3.571 1.00 0.00 C ATOM 540 C THR A 35 -11.313 -8.947 -2.261 1.00 0.00 C ATOM 541 O THR A 35 -12.117 -9.878 -2.256 1.00 0.00 O ATOM 542 CB THR A 35 -9.281 -8.869 -3.714 1.00 0.00 C ATOM 543 OG1 THR A 35 -8.755 -8.438 -4.975 1.00 0.00 O ATOM 544 CG2 THR A 35 -9.170 -10.383 -3.607 1.00 0.00 C ATOM 0 H THR A 35 -9.960 -6.474 -3.721 1.00 0.00 H new ATOM 0 HA THR A 35 -11.325 -8.811 -4.403 1.00 0.00 H new ATOM 0 HB THR A 35 -8.705 -8.421 -2.904 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.524 -7.487 -4.925 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.126 -10.680 -3.711 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.544 -10.708 -2.636 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.760 -10.848 -4.397 1.00 0.00 H new ATOM 552 N CYS A 36 -10.887 -8.351 -1.151 1.00 0.00 N ATOM 553 CA CYS A 36 -11.350 -8.764 0.169 1.00 0.00 C ATOM 554 C CYS A 36 -12.871 -8.704 0.256 1.00 0.00 C ATOM 555 O CYS A 36 -13.515 -9.654 0.702 1.00 0.00 O ATOM 556 CB CYS A 36 -10.731 -7.877 1.249 1.00 0.00 C ATOM 557 SG CYS A 36 -11.283 -8.262 2.927 1.00 0.00 S ATOM 0 H CYS A 36 -10.221 -7.579 -1.140 1.00 0.00 H new ATOM 0 HA CYS A 36 -11.036 -9.795 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.646 -7.972 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.969 -6.836 1.030 1.00 0.00 H new ATOM 0 HG CYS A 36 -10.334 -7.984 3.771 1.00 0.00 H new ATOM 563 N ILE A 37 -13.441 -7.583 -0.174 1.00 0.00 N ATOM 564 CA ILE A 37 -14.887 -7.399 -0.143 1.00 0.00 C ATOM 565 C ILE A 37 -15.579 -8.310 -1.155 1.00 0.00 C ATOM 566 O ILE A 37 -16.755 -8.639 -1.005 1.00 0.00 O ATOM 567 CB ILE A 37 -15.269 -5.932 -0.431 1.00 0.00 C ATOM 568 CG1 ILE A 37 -14.551 -4.998 0.548 1.00 0.00 C ATOM 569 CG2 ILE A 37 -16.778 -5.746 -0.340 1.00 0.00 C ATOM 570 CD1 ILE A 37 -14.758 -3.527 0.252 1.00 0.00 C ATOM 0 H ILE A 37 -12.923 -6.788 -0.548 1.00 0.00 H new ATOM 0 HA ILE A 37 -15.223 -7.662 0.860 1.00 0.00 H new ATOM 0 HB ILE A 37 -14.955 -5.682 -1.444 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -14.900 -5.208 1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -13.483 -5.217 0.528 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -17.029 -4.706 -0.546 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -17.269 -6.389 -1.070 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -17.117 -6.010 0.662 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -14.220 -2.929 0.987 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -14.382 -3.300 -0.746 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -15.821 -3.292 0.302 1.00 0.00 H new ATOM 582 N LEU A 38 -14.839 -8.719 -2.181 1.00 0.00 N ATOM 583 CA LEU A 38 -15.386 -9.589 -3.217 1.00 0.00 C ATOM 584 C LEU A 38 -15.512 -11.026 -2.719 1.00 0.00 C ATOM 585 O LEU A 38 -16.443 -11.741 -3.091 1.00 0.00 O ATOM 586 CB LEU A 38 -14.510 -9.548 -4.470 1.00 0.00 C ATOM 587 CG LEU A 38 -15.015 -10.397 -5.639 1.00 0.00 C ATOM 588 CD1 LEU A 38 -16.398 -9.941 -6.078 1.00 0.00 C ATOM 589 CD2 LEU A 38 -14.039 -10.330 -6.802 1.00 0.00 C ATOM 0 H LEU A 38 -13.861 -8.463 -2.317 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.382 -9.222 -3.467 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -14.425 -8.513 -4.802 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -13.507 -9.881 -4.205 1.00 0.00 H new ATOM 0 HG LEU A 38 -15.087 -11.432 -5.305 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -16.738 -10.558 -6.910 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -17.095 -10.039 -5.245 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -16.354 -8.899 -6.394 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -14.412 -10.939 -7.626 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -13.937 -9.296 -7.132 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -13.067 -10.707 -6.484 1.00 0.00 H new ATOM 601 N PHE A 39 -14.572 -11.444 -1.876 1.00 0.00 N ATOM 602 CA PHE A 39 -14.582 -12.800 -1.336 1.00 0.00 C ATOM 603 C PHE A 39 -15.256 -12.847 0.033 1.00 0.00 C ATOM 604 O PHE A 39 -16.302 -13.474 0.197 1.00 0.00 O ATOM 605 CB PHE A 39 -13.158 -13.348 -1.241 1.00 0.00 C ATOM 606 CG PHE A 39 -12.570 -13.726 -2.572 1.00 0.00 C ATOM 607 CD1 PHE A 39 -12.902 -14.931 -3.170 1.00 0.00 C ATOM 608 CD2 PHE A 39 -11.687 -12.880 -3.223 1.00 0.00 C ATOM 609 CE1 PHE A 39 -12.365 -15.285 -4.393 1.00 0.00 C ATOM 610 CE2 PHE A 39 -11.147 -13.228 -4.447 1.00 0.00 C ATOM 611 CZ PHE A 39 -11.486 -14.433 -5.033 1.00 0.00 C ATOM 0 H PHE A 39 -13.796 -10.866 -1.553 1.00 0.00 H new ATOM 0 HA PHE A 39 -15.158 -13.425 -2.018 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.520 -12.600 -0.770 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -13.157 -14.223 -0.591 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -13.589 -15.601 -2.674 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.417 -11.938 -2.769 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -12.632 -16.227 -4.848 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -10.461 -12.559 -4.945 1.00 0.00 H new ATOM 0 HZ PHE A 39 -11.065 -14.708 -5.989 1.00 0.00 H new ATOM 621 N ASN A 40 -14.651 -12.181 1.014 1.00 0.00 N ATOM 622 CA ASN A 40 -15.197 -12.157 2.367 1.00 0.00 C ATOM 623 C ASN A 40 -16.532 -11.417 2.406 1.00 0.00 C ATOM 624 O ASN A 40 -17.555 -11.986 2.790 1.00 0.00 O ATOM 625 CB ASN A 40 -14.206 -11.499 3.329 1.00 0.00 C ATOM 626 CG ASN A 40 -12.862 -12.202 3.341 1.00 0.00 C ATOM 627 OD1 ASN A 40 -12.778 -13.410 3.117 1.00 0.00 O ATOM 628 ND2 ASN A 40 -11.802 -11.448 3.605 1.00 0.00 N ATOM 0 H ASN A 40 -13.786 -11.653 0.897 1.00 0.00 H new ATOM 0 HA ASN A 40 -15.366 -13.187 2.680 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -14.065 -10.456 3.045 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -14.624 -11.502 4.336 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -10.872 -11.866 3.628 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -11.918 -10.451 3.785 1.00 0.00 H new ATOM 635 N GLY A 41 -16.518 -10.149 2.004 1.00 0.00 N ATOM 636 CA GLY A 41 -17.738 -9.361 2.002 1.00 0.00 C ATOM 637 C GLY A 41 -17.548 -7.984 2.607 1.00 0.00 C ATOM 638 O GLY A 41 -16.465 -7.656 3.094 1.00 0.00 O ATOM 0 H GLY A 41 -15.686 -9.655 1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.096 -9.257 0.978 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.510 -9.894 2.557 1.00 0.00 H new ATOM 642 N GLN A 42 -18.604 -7.176 2.574 1.00 0.00 N ATOM 643 CA GLN A 42 -18.554 -5.826 3.123 1.00 0.00 C ATOM 644 C GLN A 42 -19.206 -5.772 4.501 1.00 0.00 C ATOM 645 O GLN A 42 -18.979 -4.838 5.270 1.00 0.00 O ATOM 646 CB GLN A 42 -19.247 -4.841 2.179 1.00 0.00 C ATOM 647 CG GLN A 42 -20.695 -5.196 1.880 1.00 0.00 C ATOM 648 CD GLN A 42 -21.375 -4.173 0.991 1.00 0.00 C ATOM 649 OE1 GLN A 42 -20.731 -3.526 0.164 1.00 0.00 O ATOM 650 NE2 GLN A 42 -22.683 -4.020 1.158 1.00 0.00 N ATOM 0 H GLN A 42 -19.505 -7.434 2.172 1.00 0.00 H new ATOM 0 HA GLN A 42 -17.506 -5.543 3.226 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -19.210 -3.844 2.618 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -18.692 -4.798 1.242 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -20.734 -6.173 1.398 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -21.245 -5.281 2.817 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -23.177 -4.577 1.855 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -23.194 -3.345 0.589 1.00 0.00 H new ATOM 659 N ASP A 43 -20.018 -6.781 4.808 1.00 0.00 N ATOM 660 CA ASP A 43 -20.704 -6.846 6.094 1.00 0.00 C ATOM 661 C ASP A 43 -19.771 -7.373 7.181 1.00 0.00 C ATOM 662 O ASP A 43 -20.048 -7.229 8.372 1.00 0.00 O ATOM 663 CB ASP A 43 -21.943 -7.738 5.992 1.00 0.00 C ATOM 664 CG ASP A 43 -22.754 -7.752 7.273 1.00 0.00 C ATOM 665 OD1 ASP A 43 -22.480 -8.608 8.140 1.00 0.00 O ATOM 666 OD2 ASP A 43 -23.661 -6.905 7.410 1.00 0.00 O ATOM 0 H ASP A 43 -20.216 -7.563 4.184 1.00 0.00 H new ATOM 0 HA ASP A 43 -21.014 -5.836 6.364 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -22.571 -7.390 5.172 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -21.636 -8.755 5.749 1.00 0.00 H new ATOM 719 N CYS A 47 -12.885 -7.076 7.645 1.00 0.00 N ATOM 720 CA CYS A 47 -12.550 -6.537 6.331 1.00 0.00 C ATOM 721 C CYS A 47 -12.328 -5.031 6.399 1.00 0.00 C ATOM 722 O CYS A 47 -12.039 -4.389 5.388 1.00 0.00 O ATOM 723 CB CYS A 47 -13.659 -6.855 5.326 1.00 0.00 C ATOM 724 SG CYS A 47 -15.260 -6.123 5.739 1.00 0.00 S ATOM 0 HA CYS A 47 -11.624 -7.008 6.001 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.354 -6.503 4.341 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -13.773 -7.937 5.257 1.00 0.00 H new ATOM 0 HG CYS A 47 -15.121 -4.841 5.907 1.00 0.00 H new ATOM 730 N LYS A 48 -12.466 -4.470 7.596 1.00 0.00 N ATOM 731 CA LYS A 48 -12.278 -3.039 7.796 1.00 0.00 C ATOM 732 C LYS A 48 -10.795 -2.687 7.812 1.00 0.00 C ATOM 733 O LYS A 48 -10.424 -1.513 7.773 1.00 0.00 O ATOM 734 CB LYS A 48 -12.933 -2.597 9.106 1.00 0.00 C ATOM 735 CG LYS A 48 -14.415 -2.928 9.190 1.00 0.00 C ATOM 736 CD LYS A 48 -15.041 -2.381 10.463 1.00 0.00 C ATOM 737 CE LYS A 48 -14.479 -3.062 11.702 1.00 0.00 C ATOM 738 NZ LYS A 48 -15.051 -2.499 12.957 1.00 0.00 N ATOM 0 H LYS A 48 -12.708 -4.986 8.442 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.751 -2.513 6.966 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -12.416 -3.073 9.939 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -12.803 -1.521 9.222 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.930 -2.513 8.324 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -14.549 -4.009 9.154 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -14.862 -1.308 10.525 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -16.121 -2.523 10.428 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -14.690 -4.130 11.655 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -13.395 -2.951 11.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.641 -2.991 13.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -14.829 -1.485 13.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -16.083 -2.628 12.956 1.00 0.00 H new ATOM 752 N GLU A 49 -9.952 -3.713 7.870 1.00 0.00 N ATOM 753 CA GLU A 49 -8.507 -3.520 7.891 1.00 0.00 C ATOM 754 C GLU A 49 -8.031 -2.843 6.609 1.00 0.00 C ATOM 755 O GLU A 49 -7.287 -1.863 6.653 1.00 0.00 O ATOM 756 CB GLU A 49 -7.794 -4.861 8.069 1.00 0.00 C ATOM 757 CG GLU A 49 -8.231 -5.622 9.310 1.00 0.00 C ATOM 758 CD GLU A 49 -8.028 -4.827 10.584 1.00 0.00 C ATOM 759 OE1 GLU A 49 -6.923 -4.901 11.161 1.00 0.00 O ATOM 760 OE2 GLU A 49 -8.975 -4.131 11.007 1.00 0.00 O ATOM 0 H GLU A 49 -10.246 -4.689 7.903 1.00 0.00 H new ATOM 0 HA GLU A 49 -8.264 -2.874 8.734 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.977 -5.480 7.190 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.719 -4.688 8.119 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -9.284 -5.888 9.216 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.671 -6.555 9.375 1.00 0.00 H new ATOM 767 N PHE A 50 -8.463 -3.375 5.470 1.00 0.00 N ATOM 768 CA PHE A 50 -8.083 -2.819 4.177 1.00 0.00 C ATOM 769 C PHE A 50 -8.610 -1.397 4.023 1.00 0.00 C ATOM 770 O PHE A 50 -7.925 -0.526 3.486 1.00 0.00 O ATOM 771 CB PHE A 50 -8.610 -3.701 3.043 1.00 0.00 C ATOM 772 CG PHE A 50 -7.983 -5.065 3.008 1.00 0.00 C ATOM 773 CD1 PHE A 50 -6.802 -5.281 2.316 1.00 0.00 C ATOM 774 CD2 PHE A 50 -8.571 -6.132 3.669 1.00 0.00 C ATOM 775 CE1 PHE A 50 -6.220 -6.533 2.282 1.00 0.00 C ATOM 776 CE2 PHE A 50 -7.994 -7.388 3.639 1.00 0.00 C ATOM 777 CZ PHE A 50 -6.817 -7.588 2.945 1.00 0.00 C ATOM 0 H PHE A 50 -9.075 -4.189 5.416 1.00 0.00 H new ATOM 0 HA PHE A 50 -6.995 -2.791 4.126 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.690 -3.808 3.148 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.430 -3.202 2.091 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.331 -4.460 1.797 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.491 -5.980 4.214 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -5.300 -6.687 1.738 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -8.463 -8.211 4.157 1.00 0.00 H new ATOM 0 HZ PHE A 50 -6.364 -8.568 2.921 1.00 0.00 H new ATOM 787 N ILE A 51 -9.830 -1.166 4.500 1.00 0.00 N ATOM 788 CA ILE A 51 -10.442 0.155 4.418 1.00 0.00 C ATOM 789 C ILE A 51 -9.584 1.192 5.139 1.00 0.00 C ATOM 790 O ILE A 51 -9.216 2.217 4.564 1.00 0.00 O ATOM 791 CB ILE A 51 -11.861 0.161 5.023 1.00 0.00 C ATOM 792 CG1 ILE A 51 -12.742 -0.875 4.322 1.00 0.00 C ATOM 793 CG2 ILE A 51 -12.477 1.550 4.916 1.00 0.00 C ATOM 794 CD1 ILE A 51 -14.098 -1.059 4.968 1.00 0.00 C ATOM 0 H ILE A 51 -10.412 -1.875 4.946 1.00 0.00 H new ATOM 0 HA ILE A 51 -10.513 0.411 3.361 1.00 0.00 H new ATOM 0 HB ILE A 51 -11.792 -0.104 6.078 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.882 -0.576 3.283 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -12.222 -1.833 4.311 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.478 1.538 5.347 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -11.857 2.265 5.457 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.537 1.842 3.867 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -14.665 -1.808 4.416 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -13.968 -1.389 5.999 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.639 -0.113 4.955 1.00 0.00 H new ATOM 806 N GLU A 52 -9.270 0.914 6.402 1.00 0.00 N ATOM 807 CA GLU A 52 -8.447 1.815 7.200 1.00 0.00 C ATOM 808 C GLU A 52 -7.092 2.026 6.536 1.00 0.00 C ATOM 809 O GLU A 52 -6.541 3.128 6.561 1.00 0.00 O ATOM 810 CB GLU A 52 -8.256 1.256 8.612 1.00 0.00 C ATOM 811 CG GLU A 52 -9.546 1.173 9.412 1.00 0.00 C ATOM 812 CD GLU A 52 -10.170 2.532 9.657 1.00 0.00 C ATOM 813 OE1 GLU A 52 -9.781 3.195 10.640 1.00 0.00 O ATOM 814 OE2 GLU A 52 -11.046 2.933 8.863 1.00 0.00 O ATOM 0 H GLU A 52 -9.573 0.073 6.893 1.00 0.00 H new ATOM 0 HA GLU A 52 -8.958 2.775 7.269 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.816 0.261 8.544 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -7.545 1.883 9.149 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -10.258 0.541 8.881 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -9.345 0.692 10.369 1.00 0.00 H new ATOM 821 N LYS A 53 -6.560 0.961 5.942 1.00 0.00 N ATOM 822 CA LYS A 53 -5.274 1.027 5.260 1.00 0.00 C ATOM 823 C LYS A 53 -5.341 2.014 4.101 1.00 0.00 C ATOM 824 O LYS A 53 -4.378 2.725 3.817 1.00 0.00 O ATOM 825 CB LYS A 53 -4.872 -0.356 4.755 1.00 0.00 C ATOM 826 CG LYS A 53 -3.594 -0.365 3.929 1.00 0.00 C ATOM 827 CD LYS A 53 -3.251 -1.768 3.453 1.00 0.00 C ATOM 828 CE LYS A 53 -1.934 -1.795 2.692 1.00 0.00 C ATOM 829 NZ LYS A 53 -0.794 -1.344 3.537 1.00 0.00 N ATOM 0 H LYS A 53 -7.001 0.042 5.920 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.521 1.372 5.968 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.745 -1.021 5.609 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -5.685 -0.762 4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.710 0.294 3.069 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.771 0.030 4.525 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.190 -2.439 4.310 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -4.050 -2.141 2.812 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -1.742 -2.807 2.334 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -2.010 -1.155 1.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.102 -1.627 3.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -0.822 -0.309 3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.865 -1.781 4.478 1.00 0.00 H new ATOM 843 N TYR A 54 -6.491 2.050 3.438 1.00 0.00 N ATOM 844 CA TYR A 54 -6.706 2.949 2.311 1.00 0.00 C ATOM 845 C TYR A 54 -6.741 4.401 2.780 1.00 0.00 C ATOM 846 O TYR A 54 -6.125 5.279 2.172 1.00 0.00 O ATOM 847 CB TYR A 54 -8.017 2.589 1.607 1.00 0.00 C ATOM 848 CG TYR A 54 -8.342 3.464 0.417 1.00 0.00 C ATOM 849 CD1 TYR A 54 -7.755 3.234 -0.821 1.00 0.00 C ATOM 850 CD2 TYR A 54 -9.244 4.514 0.531 1.00 0.00 C ATOM 851 CE1 TYR A 54 -8.059 4.027 -1.912 1.00 0.00 C ATOM 852 CE2 TYR A 54 -9.552 5.312 -0.554 1.00 0.00 C ATOM 853 CZ TYR A 54 -8.957 5.064 -1.773 1.00 0.00 C ATOM 854 OH TYR A 54 -9.264 5.855 -2.856 1.00 0.00 O ATOM 0 H TYR A 54 -7.294 1.463 3.664 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.879 2.837 1.610 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.966 1.551 1.278 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.833 2.656 2.327 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -7.050 2.423 -0.933 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.713 4.710 1.484 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -7.595 3.835 -2.868 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -10.255 6.125 -0.448 1.00 0.00 H new ATOM 0 HH TYR A 54 -8.807 6.718 -2.771 1.00 0.00 H new ATOM 864 N LYS A 55 -7.465 4.640 3.869 1.00 0.00 N ATOM 865 CA LYS A 55 -7.588 5.981 4.432 1.00 0.00 C ATOM 866 C LYS A 55 -6.220 6.567 4.769 1.00 0.00 C ATOM 867 O LYS A 55 -5.888 7.673 4.342 1.00 0.00 O ATOM 868 CB LYS A 55 -8.464 5.951 5.687 1.00 0.00 C ATOM 869 CG LYS A 55 -9.911 5.576 5.411 1.00 0.00 C ATOM 870 CD LYS A 55 -10.751 5.631 6.677 1.00 0.00 C ATOM 871 CE LYS A 55 -12.219 5.361 6.386 1.00 0.00 C ATOM 872 NZ LYS A 55 -13.050 5.404 7.622 1.00 0.00 N ATOM 0 H LYS A 55 -7.977 3.921 4.380 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.057 6.617 3.681 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -8.042 5.240 6.397 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.436 6.931 6.163 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.328 6.254 4.666 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.954 4.572 4.988 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.380 4.897 7.393 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.646 6.611 7.142 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.589 6.099 5.674 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.321 4.384 5.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.043 5.215 7.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.714 4.683 8.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.974 6.345 8.059 1.00 0.00 H new ATOM 886 N GLU A 56 -5.428 5.822 5.537 1.00 0.00 N ATOM 887 CA GLU A 56 -4.100 6.279 5.931 1.00 0.00 C ATOM 888 C GLU A 56 -3.175 6.398 4.723 1.00 0.00 C ATOM 889 O GLU A 56 -2.329 7.291 4.666 1.00 0.00 O ATOM 890 CB GLU A 56 -3.496 5.333 6.971 1.00 0.00 C ATOM 891 CG GLU A 56 -3.461 3.878 6.536 1.00 0.00 C ATOM 892 CD GLU A 56 -2.093 3.449 6.041 1.00 0.00 C ATOM 893 OE1 GLU A 56 -1.246 3.083 6.882 1.00 0.00 O ATOM 894 OE2 GLU A 56 -1.870 3.476 4.814 1.00 0.00 O ATOM 0 H GLU A 56 -5.683 4.902 5.897 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.205 7.269 6.374 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.481 5.659 7.197 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.069 5.412 7.895 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.755 3.245 7.373 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.195 3.721 5.745 1.00 0.00 H new ATOM 901 N CYS A 57 -3.338 5.493 3.762 1.00 0.00 N ATOM 902 CA CYS A 57 -2.520 5.509 2.552 1.00 0.00 C ATOM 903 C CYS A 57 -2.613 6.860 1.850 1.00 0.00 C ATOM 904 O CYS A 57 -1.596 7.480 1.540 1.00 0.00 O ATOM 905 CB CYS A 57 -2.948 4.395 1.593 1.00 0.00 C ATOM 906 SG CYS A 57 -2.181 2.793 1.930 1.00 0.00 S ATOM 0 H CYS A 57 -4.027 4.741 3.797 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.485 5.340 2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.031 4.284 1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.705 4.695 0.574 1.00 0.00 H new ATOM 0 HG CYS A 57 -1.801 2.746 3.172 1.00 0.00 H new ATOM 912 N MET A 58 -3.840 7.310 1.600 1.00 0.00 N ATOM 913 CA MET A 58 -4.059 8.592 0.938 1.00 0.00 C ATOM 914 C MET A 58 -3.778 9.751 1.888 1.00 0.00 C ATOM 915 O MET A 58 -3.422 10.848 1.455 1.00 0.00 O ATOM 916 CB MET A 58 -5.490 8.688 0.409 1.00 0.00 C ATOM 917 CG MET A 58 -5.783 7.735 -0.737 1.00 0.00 C ATOM 918 SD MET A 58 -7.388 8.042 -1.500 1.00 0.00 S ATOM 919 CE MET A 58 -7.170 9.720 -2.087 1.00 0.00 C ATOM 0 H MET A 58 -4.694 6.808 1.845 1.00 0.00 H new ATOM 0 HA MET A 58 -3.367 8.656 0.098 1.00 0.00 H new ATOM 0 HB2 MET A 58 -6.184 8.485 1.225 1.00 0.00 H new ATOM 0 HB3 MET A 58 -5.678 9.709 0.077 1.00 0.00 H new ATOM 0 HG2 MET A 58 -5.002 7.829 -1.492 1.00 0.00 H new ATOM 0 HG3 MET A 58 -5.750 6.709 -0.370 1.00 0.00 H new ATOM 0 HE1 MET A 58 -7.828 9.896 -2.938 1.00 0.00 H new ATOM 0 HE2 MET A 58 -7.415 10.420 -1.288 1.00 0.00 H new ATOM 0 HE3 MET A 58 -6.134 9.867 -2.393 1.00 0.00 H new ATOM 929 N LYS A 59 -3.941 9.503 3.186 1.00 0.00 N ATOM 930 CA LYS A 59 -3.701 10.529 4.194 1.00 0.00 C ATOM 931 C LYS A 59 -2.238 10.962 4.185 1.00 0.00 C ATOM 932 O LYS A 59 -1.929 12.137 4.384 1.00 0.00 O ATOM 933 CB LYS A 59 -4.088 10.014 5.583 1.00 0.00 C ATOM 934 CG LYS A 59 -3.797 11.000 6.705 1.00 0.00 C ATOM 935 CD LYS A 59 -4.632 12.264 6.572 1.00 0.00 C ATOM 936 CE LYS A 59 -4.262 13.289 7.633 1.00 0.00 C ATOM 937 NZ LYS A 59 -4.479 12.766 9.010 1.00 0.00 N ATOM 0 H LYS A 59 -4.238 8.602 3.562 1.00 0.00 H new ATOM 0 HA LYS A 59 -4.320 11.393 3.954 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.151 9.775 5.589 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -3.551 9.086 5.779 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.001 10.528 7.666 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -2.739 11.260 6.696 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -4.487 12.695 5.581 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.689 12.014 6.659 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -3.217 13.574 7.513 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -4.857 14.191 7.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -4.379 13.542 9.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -5.435 12.362 9.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -3.775 12.029 9.216 1.00 0.00 H new ATOM 951 N GLY A 60 -1.346 10.004 3.954 1.00 0.00 N ATOM 952 CA GLY A 60 0.073 10.304 3.917 1.00 0.00 C ATOM 953 C GLY A 60 0.414 11.344 2.869 1.00 0.00 C ATOM 954 O GLY A 60 1.118 12.312 3.152 1.00 0.00 O ATOM 0 H GLY A 60 -1.581 9.025 3.792 1.00 0.00 H new ATOM 0 HA2 GLY A 60 0.392 10.660 4.896 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.630 9.390 3.713 1.00 0.00 H new ATOM 958 N TYR A 61 -0.087 11.141 1.654 1.00 0.00 N ATOM 959 CA TYR A 61 0.161 12.068 0.560 1.00 0.00 C ATOM 960 C TYR A 61 -1.017 12.088 -0.409 1.00 0.00 C ATOM 961 O TYR A 61 -1.047 11.333 -1.382 1.00 0.00 O ATOM 962 CB TYR A 61 1.444 11.687 -0.183 1.00 0.00 C ATOM 963 CG TYR A 61 1.906 10.270 0.076 1.00 0.00 C ATOM 964 CD1 TYR A 61 1.159 9.182 -0.360 1.00 0.00 C ATOM 965 CD2 TYR A 61 3.089 10.020 0.759 1.00 0.00 C ATOM 966 CE1 TYR A 61 1.579 7.887 -0.122 1.00 0.00 C ATOM 967 CE2 TYR A 61 3.515 8.728 1.000 1.00 0.00 C ATOM 968 CZ TYR A 61 2.757 7.666 0.557 1.00 0.00 C ATOM 969 OH TYR A 61 3.178 6.378 0.794 1.00 0.00 O ATOM 0 H TYR A 61 -0.668 10.341 1.404 1.00 0.00 H new ATOM 0 HA TYR A 61 0.281 13.066 0.982 1.00 0.00 H new ATOM 0 HB2 TYR A 61 1.284 11.816 -1.253 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.238 12.376 0.106 1.00 0.00 H new ATOM 0 HD1 TYR A 61 0.235 9.351 -0.893 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.686 10.850 1.108 1.00 0.00 H new ATOM 0 HE1 TYR A 61 0.987 7.052 -0.467 1.00 0.00 H new ATOM 0 HE2 TYR A 61 4.438 8.551 1.533 1.00 0.00 H new ATOM 0 HH TYR A 61 4.027 6.396 1.283 1.00 0.00 H new ATOM 979 N GLY A 62 -1.988 12.954 -0.133 1.00 0.00 N ATOM 980 CA GLY A 62 -3.157 13.058 -0.989 1.00 0.00 C ATOM 981 C GLY A 62 -4.220 13.975 -0.416 1.00 0.00 C ATOM 982 O GLY A 62 -4.288 15.153 -0.769 1.00 0.00 O ATOM 0 H GLY A 62 -1.986 13.586 0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.854 13.427 -1.969 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.582 12.066 -1.140 1.00 0.00 H new ATOM 986 N PHE A 63 -5.053 13.435 0.469 1.00 0.00 N ATOM 987 CA PHE A 63 -6.120 14.216 1.087 1.00 0.00 C ATOM 988 C PHE A 63 -6.507 13.630 2.444 1.00 0.00 C ATOM 989 O PHE A 63 -6.403 12.423 2.663 1.00 0.00 O ATOM 990 CB PHE A 63 -7.341 14.265 0.163 1.00 0.00 C ATOM 991 CG PHE A 63 -8.405 15.228 0.611 1.00 0.00 C ATOM 992 CD1 PHE A 63 -8.109 16.569 0.808 1.00 0.00 C ATOM 993 CD2 PHE A 63 -9.702 14.794 0.836 1.00 0.00 C ATOM 994 CE1 PHE A 63 -9.084 17.456 1.218 1.00 0.00 C ATOM 995 CE2 PHE A 63 -10.683 15.677 1.247 1.00 0.00 C ATOM 996 CZ PHE A 63 -10.372 17.010 1.438 1.00 0.00 C ATOM 0 H PHE A 63 -5.010 12.463 0.774 1.00 0.00 H new ATOM 0 HA PHE A 63 -5.755 15.231 1.245 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -7.015 14.540 -0.840 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -7.773 13.267 0.095 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -7.103 16.923 0.638 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -9.949 13.753 0.688 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -8.840 18.497 1.366 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -11.690 15.326 1.418 1.00 0.00 H new ATOM 0 HZ PHE A 63 -11.136 17.702 1.759 1.00 0.00 H new ATOM 1006 N GLU A 64 -6.954 14.497 3.351 1.00 0.00 N ATOM 1007 CA GLU A 64 -7.353 14.073 4.690 1.00 0.00 C ATOM 1008 C GLU A 64 -8.516 13.089 4.637 1.00 0.00 C ATOM 1009 O GLU A 64 -8.748 12.343 5.589 1.00 0.00 O ATOM 1010 CB GLU A 64 -7.748 15.286 5.533 1.00 0.00 C ATOM 1011 CG GLU A 64 -6.628 16.296 5.710 1.00 0.00 C ATOM 1012 CD GLU A 64 -7.066 17.515 6.497 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -7.018 17.465 7.743 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -7.461 18.519 5.866 1.00 0.00 O ATOM 0 H GLU A 64 -7.049 15.498 3.182 1.00 0.00 H new ATOM 0 HA GLU A 64 -6.499 13.573 5.147 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.600 15.780 5.066 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -8.076 14.944 6.515 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.791 15.820 6.220 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.268 16.610 4.730 1.00 0.00 H new ATOM 1021 N VAL A 65 -9.238 13.096 3.516 1.00 0.00 N ATOM 1022 CA VAL A 65 -10.390 12.217 3.315 1.00 0.00 C ATOM 1023 C VAL A 65 -11.192 12.029 4.610 1.00 0.00 C ATOM 1024 O VAL A 65 -11.129 10.981 5.251 1.00 0.00 O ATOM 1025 CB VAL A 65 -9.969 10.844 2.732 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -8.937 10.150 3.613 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -11.185 9.952 2.519 1.00 0.00 C ATOM 0 H VAL A 65 -9.042 13.709 2.725 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.036 12.708 2.587 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.502 11.028 1.764 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.667 9.191 3.171 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -8.048 10.775 3.694 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -9.357 9.987 4.606 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -10.866 8.994 2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -11.689 9.790 3.472 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.872 10.433 1.823 1.00 0.00 H new