USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 309 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 61 CYS SG : rot 140:sc= -1.38 USER MOD Set 1.2: A 64 CYS SG : rot -46:sc= -3.38 USER MOD Set 1.3: A 69 HIS : no HD1:sc= -3.7! K(o=-9.7!,f=-3) USER MOD Set 1.4: A 73 CYS SG : rot -79:sc= -1.24! USER MOD Set 2.1: A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 47 THR OG1 : rot 180:sc= -0.0222 USER MOD Set 3.1: A 28 CYS SG : rot 126:sc= -0.164 USER MOD Set 3.2: A 33 CYS SG : rot -174:sc= 0.236 USER MOD Set 3.3: A 48 CYS SG : rot -153:sc= -0.125 USER MOD Set 3.4: A 56 CYS SG : rot 129:sc= 1.04 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -4.36! C(o=-4.4!,f=-8.9!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot -151:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 341 N MET A 23 -33.277 50.701 -29.074 1.00 64.21 N ATOM 342 CA MET A 23 -32.468 51.478 -28.143 1.00 41.43 C ATOM 343 C MET A 23 -31.394 52.268 -28.885 1.00 12.01 C ATOM 344 O MET A 23 -31.191 52.085 -30.085 1.00 34.42 O ATOM 345 CB MET A 23 -31.818 50.559 -27.109 1.00 21.13 C ATOM 346 CG MET A 23 -30.594 49.824 -27.632 1.00 22.01 C ATOM 347 SD MET A 23 -31.002 48.611 -28.902 1.00 43.04 S ATOM 348 CE MET A 23 -29.640 48.841 -30.042 1.00 52.43 C ATOM 0 HA MET A 23 -33.124 52.182 -27.631 1.00 41.43 H new ATOM 0 HB2 MET A 23 -31.532 51.150 -26.239 1.00 21.13 H new ATOM 0 HB3 MET A 23 -32.553 49.829 -26.771 1.00 21.13 H new ATOM 0 HG2 MET A 23 -29.887 50.547 -28.039 1.00 22.01 H new ATOM 0 HG3 MET A 23 -30.095 49.322 -26.803 1.00 22.01 H new ATOM 0 HE1 MET A 23 -29.751 48.158 -30.884 1.00 52.43 H new ATOM 0 HE2 MET A 23 -29.639 49.869 -30.406 1.00 52.43 H new ATOM 0 HE3 MET A 23 -28.699 48.636 -29.531 1.00 52.43 H new ATOM 358 N GLY A 24 -30.708 53.149 -28.162 1.00 23.23 N ATOM 359 CA GLY A 24 -29.664 53.953 -28.768 1.00 10.33 C ATOM 360 C GLY A 24 -30.214 55.169 -29.487 1.00 62.05 C ATOM 361 O GLY A 24 -30.494 56.194 -28.867 1.00 24.32 O ATOM 0 H GLY A 24 -30.857 53.320 -27.168 1.00 23.23 H new ATOM 0 HA2 GLY A 24 -28.964 54.276 -27.997 1.00 10.33 H new ATOM 0 HA3 GLY A 24 -29.101 53.341 -29.473 1.00 10.33 H new ATOM 365 N GLY A 25 -30.368 55.057 -30.804 1.00 22.11 N ATOM 366 CA GLY A 25 -30.885 56.163 -31.588 1.00 24.30 C ATOM 367 C GLY A 25 -32.323 56.493 -31.246 1.00 22.32 C ATOM 368 O GLY A 25 -33.243 56.117 -31.972 1.00 40.14 O ATOM 0 H GLY A 25 -30.144 54.219 -31.341 1.00 22.11 H new ATOM 0 HA2 GLY A 25 -30.264 57.043 -31.422 1.00 24.30 H new ATOM 0 HA3 GLY A 25 -30.814 55.918 -32.648 1.00 24.30 H new ATOM 372 N VAL A 26 -32.519 57.197 -30.136 1.00 73.35 N ATOM 373 CA VAL A 26 -33.858 57.576 -29.699 1.00 55.21 C ATOM 374 C VAL A 26 -33.906 59.044 -29.286 1.00 24.05 C ATOM 375 O VAL A 26 -32.889 59.740 -29.310 1.00 21.21 O ATOM 376 CB VAL A 26 -34.331 56.708 -28.518 1.00 21.24 C ATOM 377 CG1 VAL A 26 -34.355 55.239 -28.911 1.00 40.35 C ATOM 378 CG2 VAL A 26 -33.440 56.929 -27.304 1.00 62.21 C ATOM 0 H VAL A 26 -31.769 57.516 -29.523 1.00 73.35 H new ATOM 0 HA VAL A 26 -34.524 57.417 -30.547 1.00 55.21 H new ATOM 0 HB VAL A 26 -35.346 57.006 -28.255 1.00 21.24 H new ATOM 0 HG11 VAL A 26 -34.692 54.641 -28.064 1.00 40.35 H new ATOM 0 HG12 VAL A 26 -35.038 55.098 -29.749 1.00 40.35 H new ATOM 0 HG13 VAL A 26 -33.353 54.924 -29.202 1.00 40.35 H new ATOM 0 HG21 VAL A 26 -33.789 56.308 -26.479 1.00 62.21 H new ATOM 0 HG22 VAL A 26 -32.413 56.660 -27.552 1.00 62.21 H new ATOM 0 HG23 VAL A 26 -33.479 57.978 -27.010 1.00 62.21 H new ATOM 388 N LEU A 27 -35.092 59.508 -28.908 1.00 14.03 N ATOM 389 CA LEU A 27 -35.273 60.894 -28.489 1.00 43.14 C ATOM 390 C LEU A 27 -36.159 60.977 -27.251 1.00 21.45 C ATOM 391 O LEU A 27 -36.863 60.015 -26.949 1.00 24.52 O ATOM 392 CB LEU A 27 -35.885 61.715 -29.625 1.00 51.13 C ATOM 393 CG LEU A 27 -37.226 61.217 -30.165 1.00 71.51 C ATOM 394 CD1 LEU A 27 -38.372 62.028 -29.580 1.00 2.03 C ATOM 395 CD2 LEU A 27 -37.246 61.281 -31.686 1.00 12.21 C ATOM 0 H LEU A 27 -35.942 58.945 -28.883 1.00 14.03 H new ATOM 0 HA LEU A 27 -34.294 61.304 -28.240 1.00 43.14 H new ATOM 0 HB2 LEU A 27 -36.014 62.740 -29.277 1.00 51.13 H new ATOM 0 HB3 LEU A 27 -35.173 61.745 -30.449 1.00 51.13 H new ATOM 0 HG LEU A 27 -37.353 60.177 -29.864 1.00 71.51 H new ATOM 0 HD11 LEU A 27 -39.318 61.659 -29.976 1.00 2.03 H new ATOM 0 HD12 LEU A 27 -38.370 61.930 -28.494 1.00 2.03 H new ATOM 0 HD13 LEU A 27 -38.250 63.077 -29.850 1.00 2.03 H new ATOM 0 HD21 LEU A 27 -38.208 60.923 -32.053 1.00 12.21 H new ATOM 0 HD22 LEU A 27 -37.095 62.311 -32.009 1.00 12.21 H new ATOM 0 HD23 LEU A 27 -36.449 60.655 -32.087 1.00 12.21 H new ATOM 407 N CYS A 28 -36.108 62.112 -26.571 1.00 14.22 N ATOM 408 CA CYS A 28 -36.910 62.306 -25.374 1.00 40.32 C ATOM 409 C CYS A 28 -38.365 61.974 -25.714 1.00 42.14 C ATOM 410 O CYS A 28 -38.941 62.436 -26.699 1.00 11.34 O ATOM 411 CB CYS A 28 -36.764 63.723 -24.817 1.00 1.43 C ATOM 412 SG CYS A 28 -36.672 63.670 -22.990 1.00 62.05 S ATOM 0 H CYS A 28 -35.523 62.908 -26.826 1.00 14.22 H new ATOM 0 HA CYS A 28 -36.559 61.640 -24.586 1.00 40.32 H new ATOM 0 HB2 CYS A 28 -35.866 64.191 -25.221 1.00 1.43 H new ATOM 0 HB3 CYS A 28 -37.611 64.335 -25.129 1.00 1.43 H new ATOM 0 HG CYS A 28 -35.607 64.299 -22.591 1.00 62.05 H new ATOM 417 N PRO A 29 -38.971 61.139 -24.858 1.00 52.03 N ATOM 418 CA PRO A 29 -40.364 60.710 -25.021 1.00 2.42 C ATOM 419 C PRO A 29 -41.353 61.843 -24.769 1.00 51.35 C ATOM 420 O PRO A 29 -42.499 61.789 -25.215 1.00 4.35 O ATOM 421 CB PRO A 29 -40.525 59.616 -23.963 1.00 22.14 C ATOM 422 CG PRO A 29 -39.505 59.939 -22.926 1.00 63.34 C ATOM 423 CD PRO A 29 -38.346 60.550 -23.662 1.00 3.52 C ATOM 0 HA PRO A 29 -40.570 60.373 -26.037 1.00 2.42 H new ATOM 0 HB2 PRO A 29 -41.531 59.617 -23.543 1.00 22.14 H new ATOM 0 HB3 PRO A 29 -40.358 58.626 -24.388 1.00 22.14 H new ATOM 0 HG2 PRO A 29 -39.906 60.632 -22.186 1.00 63.34 H new ATOM 0 HG3 PRO A 29 -39.197 59.042 -22.389 1.00 63.34 H new ATOM 0 HD2 PRO A 29 -37.841 61.305 -23.060 1.00 3.52 H new ATOM 0 HD3 PRO A 29 -37.599 59.802 -23.927 1.00 3.52 H new ATOM 431 N ARG A 30 -40.901 62.868 -24.055 1.00 52.23 N ATOM 432 CA ARG A 30 -41.748 64.015 -23.744 1.00 22.44 C ATOM 433 C ARG A 30 -42.180 64.733 -25.019 1.00 53.23 C ATOM 434 O ARG A 30 -41.424 64.848 -25.984 1.00 64.01 O ATOM 435 CB ARG A 30 -41.008 64.987 -22.824 1.00 23.03 C ATOM 436 CG ARG A 30 -41.038 64.583 -21.360 1.00 2.31 C ATOM 437 CD ARG A 30 -40.156 63.371 -21.098 1.00 60.53 C ATOM 438 NE ARG A 30 -40.436 62.760 -19.801 1.00 42.43 N ATOM 439 CZ ARG A 30 -39.904 63.185 -18.660 1.00 21.01 C ATOM 440 NH1 ARG A 30 -39.070 64.215 -18.657 1.00 35.13 N ATOM 441 NH2 ARG A 30 -40.206 62.577 -17.520 1.00 1.04 N ATOM 0 H ARG A 30 -39.954 62.929 -23.681 1.00 52.23 H new ATOM 0 HA ARG A 30 -42.639 63.650 -23.234 1.00 22.44 H new ATOM 0 HB2 ARG A 30 -39.971 65.064 -23.150 1.00 23.03 H new ATOM 0 HB3 ARG A 30 -41.449 65.979 -22.927 1.00 23.03 H new ATOM 0 HG2 ARG A 30 -40.703 65.418 -20.744 1.00 2.31 H new ATOM 0 HG3 ARG A 30 -42.063 64.359 -21.064 1.00 2.31 H new ATOM 0 HD2 ARG A 30 -40.309 62.634 -21.886 1.00 60.53 H new ATOM 0 HD3 ARG A 30 -39.108 63.669 -21.140 1.00 60.53 H new ATOM 0 HE ARG A 30 -41.074 61.965 -19.770 1.00 42.43 H new ATOM 0 HH11 ARG A 30 -38.835 64.684 -19.532 1.00 35.13 H new ATOM 0 HH12 ARG A 30 -38.663 64.539 -17.780 1.00 35.13 H new ATOM 0 HH21 ARG A 30 -40.847 61.783 -17.519 1.00 1.04 H new ATOM 0 HH22 ARG A 30 -39.798 62.903 -16.644 1.00 1.04 H new ATOM 455 N PRO A 31 -43.427 65.228 -25.026 1.00 63.11 N ATOM 456 CA PRO A 31 -43.989 65.942 -26.176 1.00 11.21 C ATOM 457 C PRO A 31 -43.341 67.307 -26.383 1.00 40.41 C ATOM 458 O PRO A 31 -43.639 68.262 -25.667 1.00 44.12 O ATOM 459 CB PRO A 31 -45.466 66.103 -25.808 1.00 21.24 C ATOM 460 CG PRO A 31 -45.490 66.061 -24.319 1.00 74.40 C ATOM 461 CD PRO A 31 -44.383 65.128 -23.911 1.00 74.33 C ATOM 0 HA PRO A 31 -43.825 65.404 -27.109 1.00 11.21 H new ATOM 0 HB2 PRO A 31 -45.868 67.044 -26.184 1.00 21.24 H new ATOM 0 HB3 PRO A 31 -46.071 65.304 -26.237 1.00 21.24 H new ATOM 0 HG2 PRO A 31 -45.337 67.055 -23.898 1.00 74.40 H new ATOM 0 HG3 PRO A 31 -46.454 65.705 -23.954 1.00 74.40 H new ATOM 0 HD2 PRO A 31 -43.931 65.429 -22.966 1.00 74.33 H new ATOM 0 HD3 PRO A 31 -44.744 64.108 -23.781 1.00 74.33 H new ATOM 469 N GLY A 32 -42.451 67.392 -27.367 1.00 65.21 N ATOM 470 CA GLY A 32 -41.775 68.644 -27.651 1.00 10.40 C ATOM 471 C GLY A 32 -40.266 68.523 -27.564 1.00 65.42 C ATOM 472 O GLY A 32 -39.594 68.675 -28.582 1.00 63.44 O ATOM 0 H GLY A 32 -42.186 66.615 -27.973 1.00 65.21 H new ATOM 0 HA2 GLY A 32 -42.052 68.984 -28.649 1.00 10.40 H new ATOM 0 HA3 GLY A 32 -42.116 69.405 -26.949 1.00 10.40 H new ATOM 476 N CYS A 33 -39.765 68.253 -26.367 1.00 72.44 N ATOM 477 CA CYS A 33 -38.334 68.116 -26.169 1.00 23.44 C ATOM 478 C CYS A 33 -37.826 66.999 -27.083 1.00 61.12 C ATOM 479 O CYS A 33 -38.022 65.810 -26.832 1.00 2.21 O ATOM 480 CB CYS A 33 -37.988 67.852 -24.702 1.00 15.20 C ATOM 481 SG CYS A 33 -36.325 67.098 -24.575 1.00 62.42 S ATOM 0 H CYS A 33 -40.326 68.126 -25.525 1.00 72.44 H new ATOM 0 HA CYS A 33 -37.839 69.051 -26.429 1.00 23.44 H new ATOM 0 HB2 CYS A 33 -38.017 68.785 -24.140 1.00 15.20 H new ATOM 0 HB3 CYS A 33 -38.731 67.190 -24.258 1.00 15.20 H new ATOM 0 HG CYS A 33 -36.092 66.767 -23.340 1.00 62.42 H new ATOM 486 N GLY A 34 -37.164 67.411 -28.160 1.00 34.53 N ATOM 487 CA GLY A 34 -36.630 66.456 -29.113 1.00 24.11 C ATOM 488 C GLY A 34 -35.168 66.141 -28.859 1.00 51.22 C ATOM 489 O GLY A 34 -34.348 66.189 -29.775 1.00 5.31 O ATOM 0 H GLY A 34 -36.988 68.389 -28.389 1.00 34.53 H new ATOM 0 HA2 GLY A 34 -37.211 65.535 -29.065 1.00 24.11 H new ATOM 0 HA3 GLY A 34 -36.744 66.852 -30.122 1.00 24.11 H new ATOM 493 N ALA A 35 -34.842 65.818 -27.612 1.00 14.02 N ATOM 494 CA ALA A 35 -33.470 65.494 -27.240 1.00 72.03 C ATOM 495 C ALA A 35 -32.746 64.785 -28.380 1.00 15.55 C ATOM 496 O ALA A 35 -31.720 65.258 -28.867 1.00 75.43 O ATOM 497 CB ALA A 35 -33.453 64.635 -25.985 1.00 21.34 C ATOM 0 H ALA A 35 -35.509 65.774 -26.842 1.00 14.02 H new ATOM 0 HA ALA A 35 -32.944 66.427 -27.035 1.00 72.03 H new ATOM 0 HB1 ALA A 35 -32.422 64.400 -25.719 1.00 21.34 H new ATOM 0 HB2 ALA A 35 -33.925 65.178 -25.166 1.00 21.34 H new ATOM 0 HB3 ALA A 35 -33.999 63.710 -26.170 1.00 21.34 H new ATOM 503 N GLY A 36 -33.287 63.644 -28.799 1.00 1.12 N ATOM 504 CA GLY A 36 -32.678 62.889 -29.878 1.00 32.54 C ATOM 505 C GLY A 36 -31.164 62.888 -29.804 1.00 54.44 C ATOM 506 O GLY A 36 -30.499 63.604 -30.556 1.00 34.43 O ATOM 0 H GLY A 36 -34.135 63.230 -28.411 1.00 1.12 H new ATOM 0 HA2 GLY A 36 -33.041 61.862 -29.848 1.00 32.54 H new ATOM 0 HA3 GLY A 36 -32.991 63.310 -30.833 1.00 32.54 H new ATOM 510 N LEU A 37 -30.618 62.088 -28.896 1.00 12.31 N ATOM 511 CA LEU A 37 -29.171 62.001 -28.725 1.00 4.24 C ATOM 512 C LEU A 37 -28.750 60.579 -28.364 1.00 75.04 C ATOM 513 O LEU A 37 -29.296 59.977 -27.439 1.00 32.42 O ATOM 514 CB LEU A 37 -28.706 62.974 -27.641 1.00 14.10 C ATOM 515 CG LEU A 37 -29.536 62.995 -26.357 1.00 53.45 C ATOM 516 CD1 LEU A 37 -28.898 62.114 -25.294 1.00 55.23 C ATOM 517 CD2 LEU A 37 -29.692 64.422 -25.848 1.00 34.42 C ATOM 0 H LEU A 37 -31.154 61.490 -28.267 1.00 12.31 H new ATOM 0 HA LEU A 37 -28.701 62.270 -29.671 1.00 4.24 H new ATOM 0 HB2 LEU A 37 -27.676 62.731 -27.380 1.00 14.10 H new ATOM 0 HB3 LEU A 37 -28.699 63.979 -28.062 1.00 14.10 H new ATOM 0 HG LEU A 37 -30.527 62.599 -26.580 1.00 53.45 H new ATOM 0 HD11 LEU A 37 -29.503 62.142 -24.388 1.00 55.23 H new ATOM 0 HD12 LEU A 37 -28.838 61.089 -25.659 1.00 55.23 H new ATOM 0 HD13 LEU A 37 -27.895 62.479 -25.072 1.00 55.23 H new ATOM 0 HD21 LEU A 37 -30.285 64.419 -24.934 1.00 34.42 H new ATOM 0 HD22 LEU A 37 -28.709 64.844 -25.641 1.00 34.42 H new ATOM 0 HD23 LEU A 37 -30.194 65.025 -26.604 1.00 34.42 H new ATOM 529 N LEU A 38 -27.776 60.052 -29.098 1.00 34.10 N ATOM 530 CA LEU A 38 -27.280 58.703 -28.852 1.00 42.15 C ATOM 531 C LEU A 38 -26.646 58.597 -27.470 1.00 12.14 C ATOM 532 O LEU A 38 -25.586 59.163 -27.202 1.00 24.22 O ATOM 533 CB LEU A 38 -26.262 58.311 -29.925 1.00 33.33 C ATOM 534 CG LEU A 38 -25.863 56.836 -29.963 1.00 63.43 C ATOM 535 CD1 LEU A 38 -26.971 55.998 -30.582 1.00 61.51 C ATOM 536 CD2 LEU A 38 -24.563 56.655 -30.734 1.00 20.43 C ATOM 0 H LEU A 38 -27.315 60.538 -29.867 1.00 34.10 H new ATOM 0 HA LEU A 38 -28.127 58.018 -28.894 1.00 42.15 H new ATOM 0 HB2 LEU A 38 -26.668 58.582 -30.899 1.00 33.33 H new ATOM 0 HB3 LEU A 38 -25.361 58.907 -29.778 1.00 33.33 H new ATOM 0 HG LEU A 38 -25.707 56.496 -28.939 1.00 63.43 H new ATOM 0 HD11 LEU A 38 -26.668 54.951 -30.600 1.00 61.51 H new ATOM 0 HD12 LEU A 38 -27.880 56.103 -29.990 1.00 61.51 H new ATOM 0 HD13 LEU A 38 -27.160 56.339 -31.600 1.00 61.51 H new ATOM 0 HD21 LEU A 38 -24.294 55.599 -30.751 1.00 20.43 H new ATOM 0 HD22 LEU A 38 -24.693 57.013 -31.755 1.00 20.43 H new ATOM 0 HD23 LEU A 38 -23.770 57.224 -30.249 1.00 20.43 H new ATOM 548 N PRO A 39 -27.307 57.855 -26.570 1.00 34.11 N ATOM 549 CA PRO A 39 -26.825 57.656 -25.200 1.00 65.04 C ATOM 550 C PRO A 39 -25.575 56.784 -25.146 1.00 43.33 C ATOM 551 O PRO A 39 -25.083 56.324 -26.178 1.00 14.21 O ATOM 552 CB PRO A 39 -27.997 56.954 -24.510 1.00 5.30 C ATOM 553 CG PRO A 39 -28.731 56.271 -25.612 1.00 1.54 C ATOM 554 CD PRO A 39 -28.576 57.152 -26.821 1.00 74.42 C ATOM 0 HA PRO A 39 -26.536 58.596 -24.729 1.00 65.04 H new ATOM 0 HB2 PRO A 39 -27.647 56.240 -23.765 1.00 5.30 H new ATOM 0 HB3 PRO A 39 -28.637 57.668 -23.991 1.00 5.30 H new ATOM 0 HG2 PRO A 39 -28.321 55.278 -25.797 1.00 1.54 H new ATOM 0 HG3 PRO A 39 -29.783 56.139 -25.357 1.00 1.54 H new ATOM 0 HD2 PRO A 39 -28.537 56.569 -27.741 1.00 74.42 H new ATOM 0 HD3 PRO A 39 -29.409 57.849 -26.920 1.00 74.42 H new ATOM 562 N GLU A 40 -25.066 56.561 -23.939 1.00 5.21 N ATOM 563 CA GLU A 40 -23.873 55.743 -23.753 1.00 10.00 C ATOM 564 C GLU A 40 -24.222 54.259 -23.776 1.00 3.13 C ATOM 565 O GLU A 40 -25.388 53.868 -23.725 1.00 63.40 O ATOM 566 CB GLU A 40 -23.187 56.097 -22.432 1.00 32.31 C ATOM 567 CG GLU A 40 -21.910 56.900 -22.605 1.00 33.34 C ATOM 568 CD GLU A 40 -20.841 56.521 -21.598 1.00 34.14 C ATOM 569 OE1 GLU A 40 -20.847 57.088 -20.485 1.00 61.31 O ATOM 570 OE2 GLU A 40 -19.998 55.657 -21.923 1.00 52.51 O ATOM 0 H GLU A 40 -25.460 56.935 -23.076 1.00 5.21 H new ATOM 0 HA GLU A 40 -23.189 55.950 -24.576 1.00 10.00 H new ATOM 0 HB2 GLU A 40 -23.882 56.664 -21.812 1.00 32.31 H new ATOM 0 HB3 GLU A 40 -22.958 55.177 -21.894 1.00 32.31 H new ATOM 0 HG2 GLU A 40 -21.524 56.749 -23.613 1.00 33.34 H new ATOM 0 HG3 GLU A 40 -22.137 57.962 -22.506 1.00 33.34 H new ATOM 577 N PRO A 41 -23.186 53.409 -23.856 1.00 73.33 N ATOM 578 CA PRO A 41 -23.356 51.954 -23.890 1.00 62.50 C ATOM 579 C PRO A 41 -23.836 51.396 -22.554 1.00 74.13 C ATOM 580 O PRO A 41 -23.943 50.182 -22.380 1.00 15.24 O ATOM 581 CB PRO A 41 -21.951 51.438 -24.210 1.00 12.11 C ATOM 582 CG PRO A 41 -21.036 52.507 -23.721 1.00 42.31 C ATOM 583 CD PRO A 41 -21.770 53.804 -23.922 1.00 3.13 C ATOM 0 HA PRO A 41 -24.111 51.649 -24.615 1.00 62.50 H new ATOM 0 HB2 PRO A 41 -21.754 50.489 -23.711 1.00 12.11 H new ATOM 0 HB3 PRO A 41 -21.826 51.268 -25.279 1.00 12.11 H new ATOM 0 HG2 PRO A 41 -20.788 52.358 -22.670 1.00 42.31 H new ATOM 0 HG3 PRO A 41 -20.097 52.500 -24.274 1.00 42.31 H new ATOM 0 HD2 PRO A 41 -21.519 54.531 -23.150 1.00 3.13 H new ATOM 0 HD3 PRO A 41 -21.524 54.260 -24.881 1.00 3.13 H new ATOM 591 N ASP A 42 -24.126 52.290 -21.616 1.00 35.31 N ATOM 592 CA ASP A 42 -24.596 51.886 -20.295 1.00 13.22 C ATOM 593 C ASP A 42 -25.841 52.675 -19.897 1.00 72.21 C ATOM 594 O ASP A 42 -25.750 53.835 -19.498 1.00 3.20 O ATOM 595 CB ASP A 42 -23.495 52.089 -19.253 1.00 42.05 C ATOM 596 CG ASP A 42 -22.441 51.001 -19.307 1.00 12.44 C ATOM 597 OD1 ASP A 42 -22.768 49.840 -18.986 1.00 40.13 O ATOM 598 OD2 ASP A 42 -21.287 51.311 -19.669 1.00 43.44 O ATOM 0 H ASP A 42 -24.044 53.299 -21.745 1.00 35.31 H new ATOM 0 HA ASP A 42 -24.855 50.828 -20.337 1.00 13.22 H new ATOM 0 HB2 ASP A 42 -23.022 53.058 -19.412 1.00 42.05 H new ATOM 0 HB3 ASP A 42 -23.940 52.111 -18.258 1.00 42.05 H new ATOM 603 N GLN A 43 -27.001 52.036 -20.012 1.00 14.13 N ATOM 604 CA GLN A 43 -28.263 52.679 -19.665 1.00 71.55 C ATOM 605 C GLN A 43 -28.288 53.073 -18.192 1.00 34.01 C ATOM 606 O GLN A 43 -29.121 53.873 -17.767 1.00 20.23 O ATOM 607 CB GLN A 43 -29.436 51.746 -19.976 1.00 14.22 C ATOM 608 CG GLN A 43 -29.684 50.702 -18.900 1.00 14.32 C ATOM 609 CD GLN A 43 -29.584 49.284 -19.429 1.00 11.50 C ATOM 610 OE1 GLN A 43 -30.579 48.564 -19.503 1.00 34.23 O ATOM 611 NE2 GLN A 43 -28.377 48.875 -19.802 1.00 11.40 N ATOM 0 H GLN A 43 -27.093 51.075 -20.342 1.00 14.13 H new ATOM 0 HA GLN A 43 -28.358 53.584 -20.265 1.00 71.55 H new ATOM 0 HB2 GLN A 43 -30.339 52.342 -20.107 1.00 14.22 H new ATOM 0 HB3 GLN A 43 -29.247 51.241 -20.924 1.00 14.22 H new ATOM 0 HG2 GLN A 43 -28.962 50.837 -18.095 1.00 14.32 H new ATOM 0 HG3 GLN A 43 -30.674 50.857 -18.470 1.00 14.32 H new ATOM 0 HE21 GLN A 43 -27.578 49.505 -19.724 1.00 11.40 H new ATOM 0 HE22 GLN A 43 -28.248 47.931 -20.167 1.00 11.40 H new ATOM 620 N ARG A 44 -27.368 52.505 -17.417 1.00 51.11 N ATOM 621 CA ARG A 44 -27.287 52.795 -15.991 1.00 63.23 C ATOM 622 C ARG A 44 -27.688 54.240 -15.707 1.00 62.13 C ATOM 623 O ARG A 44 -28.378 54.523 -14.728 1.00 3.20 O ATOM 624 CB ARG A 44 -25.869 52.538 -15.478 1.00 13.41 C ATOM 625 CG ARG A 44 -25.633 51.104 -15.034 1.00 44.23 C ATOM 626 CD ARG A 44 -24.760 50.351 -16.028 1.00 24.12 C ATOM 627 NE ARG A 44 -24.277 49.085 -15.483 1.00 3.10 N ATOM 628 CZ ARG A 44 -23.917 48.051 -16.234 1.00 3.24 C ATOM 629 NH1 ARG A 44 -23.983 48.132 -17.556 1.00 60.13 N ATOM 630 NH2 ARG A 44 -23.487 46.933 -15.663 1.00 64.04 N ATOM 0 H ARG A 44 -26.669 51.842 -17.753 1.00 51.11 H new ATOM 0 HA ARG A 44 -27.980 52.135 -15.470 1.00 63.23 H new ATOM 0 HB2 ARG A 44 -25.156 52.788 -16.264 1.00 13.41 H new ATOM 0 HB3 ARG A 44 -25.668 53.206 -14.641 1.00 13.41 H new ATOM 0 HG2 ARG A 44 -25.158 51.099 -14.053 1.00 44.23 H new ATOM 0 HG3 ARG A 44 -26.590 50.593 -14.927 1.00 44.23 H new ATOM 0 HD2 ARG A 44 -25.329 50.160 -16.938 1.00 24.12 H new ATOM 0 HD3 ARG A 44 -23.910 50.973 -16.308 1.00 24.12 H new ATOM 0 HE ARG A 44 -24.213 48.990 -14.469 1.00 3.10 H new ATOM 0 HH11 ARG A 44 -24.311 48.990 -17.999 1.00 60.13 H new ATOM 0 HH12 ARG A 44 -23.706 47.336 -18.130 1.00 60.13 H new ATOM 0 HH21 ARG A 44 -23.433 46.868 -14.647 1.00 64.04 H new ATOM 0 HH22 ARG A 44 -23.211 46.139 -16.241 1.00 64.04 H new ATOM 644 N LYS A 45 -27.250 55.151 -16.569 1.00 43.24 N ATOM 645 CA LYS A 45 -27.562 56.567 -16.412 1.00 64.32 C ATOM 646 C LYS A 45 -27.548 57.279 -17.761 1.00 70.30 C ATOM 647 O LYS A 45 -26.486 57.522 -18.335 1.00 3.32 O ATOM 648 CB LYS A 45 -26.562 57.230 -15.463 1.00 22.41 C ATOM 649 CG LYS A 45 -27.009 58.591 -14.960 1.00 62.21 C ATOM 650 CD LYS A 45 -26.204 59.712 -15.595 1.00 70.13 C ATOM 651 CE LYS A 45 -26.704 61.079 -15.150 1.00 72.30 C ATOM 652 NZ LYS A 45 -25.706 62.149 -15.423 1.00 53.45 N ATOM 0 H LYS A 45 -26.677 54.934 -17.385 1.00 43.24 H new ATOM 0 HA LYS A 45 -28.563 56.648 -15.988 1.00 64.32 H new ATOM 0 HB2 LYS A 45 -26.395 56.574 -14.609 1.00 22.41 H new ATOM 0 HB3 LYS A 45 -25.605 57.338 -15.974 1.00 22.41 H new ATOM 0 HG2 LYS A 45 -28.067 58.732 -15.180 1.00 62.21 H new ATOM 0 HG3 LYS A 45 -26.901 58.633 -13.876 1.00 62.21 H new ATOM 0 HD2 LYS A 45 -25.153 59.603 -15.328 1.00 70.13 H new ATOM 0 HD3 LYS A 45 -26.266 59.636 -16.681 1.00 70.13 H new ATOM 0 HE2 LYS A 45 -27.636 61.311 -15.666 1.00 72.30 H new ATOM 0 HE3 LYS A 45 -26.928 61.055 -14.084 1.00 72.30 H new ATOM 0 HZ1 LYS A 45 -26.083 63.065 -15.106 1.00 53.45 H new ATOM 0 HZ2 LYS A 45 -24.825 61.941 -14.910 1.00 53.45 H new ATOM 0 HZ3 LYS A 45 -25.511 62.190 -16.444 1.00 53.45 H new ATOM 666 N VAL A 46 -28.732 57.614 -18.262 1.00 20.54 N ATOM 667 CA VAL A 46 -28.856 58.300 -19.541 1.00 51.53 C ATOM 668 C VAL A 46 -29.567 59.640 -19.381 1.00 11.52 C ATOM 669 O VAL A 46 -30.742 59.691 -19.014 1.00 10.30 O ATOM 670 CB VAL A 46 -29.622 57.445 -20.567 1.00 33.32 C ATOM 671 CG1 VAL A 46 -30.346 58.332 -21.569 1.00 11.24 C ATOM 672 CG2 VAL A 46 -28.674 56.489 -21.276 1.00 61.55 C ATOM 0 H VAL A 46 -29.621 57.421 -17.800 1.00 20.54 H new ATOM 0 HA VAL A 46 -27.843 58.470 -19.906 1.00 51.53 H new ATOM 0 HB VAL A 46 -30.369 56.854 -20.036 1.00 33.32 H new ATOM 0 HG11 VAL A 46 -30.881 57.709 -22.286 1.00 11.24 H new ATOM 0 HG12 VAL A 46 -31.055 58.972 -21.043 1.00 11.24 H new ATOM 0 HG13 VAL A 46 -29.621 58.951 -22.097 1.00 11.24 H new ATOM 0 HG21 VAL A 46 -29.232 55.892 -21.998 1.00 61.55 H new ATOM 0 HG22 VAL A 46 -27.903 57.059 -21.795 1.00 61.55 H new ATOM 0 HG23 VAL A 46 -28.207 55.830 -20.544 1.00 61.55 H new ATOM 682 N THR A 47 -28.848 60.723 -19.657 1.00 3.33 N ATOM 683 CA THR A 47 -29.410 62.062 -19.542 1.00 13.52 C ATOM 684 C THR A 47 -29.943 62.552 -20.884 1.00 13.52 C ATOM 685 O THR A 47 -29.490 62.074 -21.921 1.00 65.23 O ATOM 686 CB THR A 47 -28.364 63.067 -19.021 1.00 35.34 C ATOM 687 OG1 THR A 47 -27.691 62.525 -17.879 1.00 1.53 O ATOM 688 CG2 THR A 47 -29.021 64.388 -18.649 1.00 61.21 C ATOM 0 H THR A 47 -27.875 60.699 -19.962 1.00 3.33 H new ATOM 0 HA THR A 47 -30.232 62.000 -18.828 1.00 13.52 H new ATOM 0 HB THR A 47 -27.641 63.250 -19.816 1.00 35.34 H new ATOM 0 HG1 THR A 47 -27.027 63.169 -17.555 1.00 1.53 H new ATOM 0 HG21 THR A 47 -28.263 65.081 -18.284 1.00 61.21 H new ATOM 0 HG22 THR A 47 -29.508 64.812 -19.527 1.00 61.21 H new ATOM 0 HG23 THR A 47 -29.763 64.218 -17.869 1.00 61.21 H new ATOM 696 N CYS A 48 -30.882 63.485 -20.834 1.00 35.24 N ATOM 697 CA CYS A 48 -31.465 64.026 -22.051 1.00 1.25 C ATOM 698 C CYS A 48 -30.900 65.431 -22.269 1.00 2.44 C ATOM 699 O CYS A 48 -30.916 65.975 -23.373 1.00 1.22 O ATOM 700 CB CYS A 48 -32.992 64.027 -21.994 1.00 51.04 C ATOM 701 SG CYS A 48 -33.628 65.723 -22.265 1.00 12.14 S ATOM 0 H CYS A 48 -31.254 63.880 -19.970 1.00 35.24 H new ATOM 0 HA CYS A 48 -31.200 63.393 -22.898 1.00 1.25 H new ATOM 0 HB2 CYS A 48 -33.393 63.354 -22.752 1.00 51.04 H new ATOM 0 HB3 CYS A 48 -33.328 63.654 -21.027 1.00 51.04 H new ATOM 0 HG CYS A 48 -34.787 65.849 -21.689 1.00 12.14 H new ATOM 706 N GLU A 49 -30.397 66.010 -21.183 1.00 10.54 N ATOM 707 CA GLU A 49 -29.822 67.349 -21.228 1.00 51.12 C ATOM 708 C GLU A 49 -28.991 67.543 -22.493 1.00 24.40 C ATOM 709 O GLU A 49 -29.024 68.603 -23.115 1.00 11.33 O ATOM 710 CB GLU A 49 -28.956 67.599 -19.993 1.00 12.11 C ATOM 711 CG GLU A 49 -29.721 67.500 -18.683 1.00 50.22 C ATOM 712 CD GLU A 49 -29.625 68.768 -17.856 1.00 23.14 C ATOM 713 OE1 GLU A 49 -29.487 69.857 -18.451 1.00 73.35 O ATOM 714 OE2 GLU A 49 -29.686 68.670 -16.612 1.00 3.32 O ATOM 0 H GLU A 49 -30.376 65.573 -20.262 1.00 10.54 H new ATOM 0 HA GLU A 49 -30.642 68.067 -21.239 1.00 51.12 H new ATOM 0 HB2 GLU A 49 -28.138 66.879 -19.982 1.00 12.11 H new ATOM 0 HB3 GLU A 49 -28.508 68.590 -20.068 1.00 12.11 H new ATOM 0 HG2 GLU A 49 -30.769 67.286 -18.893 1.00 50.22 H new ATOM 0 HG3 GLU A 49 -29.335 66.662 -18.103 1.00 50.22 H new ATOM 775 N GLY A 55 -32.984 69.556 -22.166 1.00 54.02 N ATOM 776 CA GLY A 55 -32.807 68.920 -20.873 1.00 45.42 C ATOM 777 C GLY A 55 -34.041 69.032 -19.999 1.00 4.11 C ATOM 778 O GLY A 55 -34.412 70.144 -19.627 1.00 72.11 O ATOM 0 HA2 GLY A 55 -32.563 67.868 -21.019 1.00 45.42 H new ATOM 0 HA3 GLY A 55 -31.960 69.375 -20.360 1.00 45.42 H new ATOM 782 N CYS A 56 -34.647 67.896 -19.690 1.00 23.53 N ATOM 783 CA CYS A 56 -35.838 67.885 -18.859 1.00 62.05 C ATOM 784 C CYS A 56 -35.402 67.790 -17.395 1.00 30.10 C ATOM 785 O CYS A 56 -36.050 68.307 -16.486 1.00 62.03 O ATOM 786 CB CYS A 56 -36.789 66.751 -19.246 1.00 20.15 C ATOM 787 SG CYS A 56 -37.093 66.778 -21.051 1.00 40.20 S ATOM 0 H CYS A 56 -34.335 66.976 -20.000 1.00 23.53 H new ATOM 0 HA CYS A 56 -36.398 68.808 -19.011 1.00 62.05 H new ATOM 0 HB2 CYS A 56 -36.361 65.791 -18.955 1.00 20.15 H new ATOM 0 HB3 CYS A 56 -37.731 66.856 -18.708 1.00 20.15 H new ATOM 0 HG CYS A 56 -36.889 65.592 -21.543 1.00 40.20 H new ATOM 792 N GLY A 57 -34.279 67.110 -17.187 1.00 21.21 N ATOM 793 CA GLY A 57 -33.752 66.941 -15.845 1.00 13.12 C ATOM 794 C GLY A 57 -34.075 65.581 -15.261 1.00 34.44 C ATOM 795 O GLY A 57 -33.905 65.354 -14.063 1.00 21.40 O ATOM 0 H GLY A 57 -33.725 66.673 -17.923 1.00 21.21 H new ATOM 0 HA2 GLY A 57 -32.671 67.077 -15.863 1.00 13.12 H new ATOM 0 HA3 GLY A 57 -34.160 67.717 -15.198 1.00 13.12 H new ATOM 799 N PHE A 58 -34.545 64.671 -16.108 1.00 62.25 N ATOM 800 CA PHE A 58 -34.896 63.325 -15.669 1.00 45.42 C ATOM 801 C PHE A 58 -34.346 62.278 -16.634 1.00 71.21 C ATOM 802 O PHE A 58 -34.892 62.069 -17.717 1.00 30.10 O ATOM 803 CB PHE A 58 -36.414 63.183 -15.556 1.00 72.54 C ATOM 804 CG PHE A 58 -36.851 61.862 -14.990 1.00 72.25 C ATOM 805 CD1 PHE A 58 -36.835 60.718 -15.771 1.00 43.12 C ATOM 806 CD2 PHE A 58 -37.279 61.764 -13.675 1.00 71.44 C ATOM 807 CE1 PHE A 58 -37.236 59.500 -15.254 1.00 1.42 C ATOM 808 CE2 PHE A 58 -37.683 60.549 -13.153 1.00 23.04 C ATOM 809 CZ PHE A 58 -37.661 59.417 -13.943 1.00 24.25 C ATOM 0 H PHE A 58 -34.692 64.841 -17.103 1.00 62.25 H new ATOM 0 HA PHE A 58 -34.449 63.161 -14.689 1.00 45.42 H new ATOM 0 HB2 PHE A 58 -36.800 63.985 -14.927 1.00 72.54 H new ATOM 0 HB3 PHE A 58 -36.858 63.311 -16.543 1.00 72.54 H new ATOM 0 HD1 PHE A 58 -36.505 60.778 -16.798 1.00 43.12 H new ATOM 0 HD2 PHE A 58 -37.297 62.646 -13.052 1.00 71.44 H new ATOM 0 HE1 PHE A 58 -37.217 58.616 -15.874 1.00 1.42 H new ATOM 0 HE2 PHE A 58 -38.016 60.486 -12.127 1.00 23.04 H new ATOM 0 HZ PHE A 58 -37.976 58.468 -13.536 1.00 24.25 H new ATOM 819 N ALA A 59 -33.262 61.624 -16.232 1.00 25.35 N ATOM 820 CA ALA A 59 -32.638 60.597 -17.059 1.00 52.42 C ATOM 821 C ALA A 59 -33.613 59.462 -17.352 1.00 64.41 C ATOM 822 O ALA A 59 -34.589 59.266 -16.628 1.00 21.55 O ATOM 823 CB ALA A 59 -31.387 60.059 -16.379 1.00 51.24 C ATOM 0 H ALA A 59 -32.797 61.786 -15.339 1.00 25.35 H new ATOM 0 HA ALA A 59 -32.355 61.052 -18.008 1.00 52.42 H new ATOM 0 HB1 ALA A 59 -30.932 59.293 -17.007 1.00 51.24 H new ATOM 0 HB2 ALA A 59 -30.677 60.872 -16.226 1.00 51.24 H new ATOM 0 HB3 ALA A 59 -31.655 59.625 -15.415 1.00 51.24 H new ATOM 829 N PHE A 60 -33.343 58.717 -18.419 1.00 10.52 N ATOM 830 CA PHE A 60 -34.197 57.603 -18.810 1.00 73.44 C ATOM 831 C PHE A 60 -33.373 56.338 -19.033 1.00 20.14 C ATOM 832 O PHE A 60 -32.154 56.377 -18.874 1.00 1.10 O ATOM 833 CB PHE A 60 -34.976 57.949 -20.081 1.00 30.25 C ATOM 834 CG PHE A 60 -34.122 58.550 -21.161 1.00 65.51 C ATOM 835 CD1 PHE A 60 -33.504 59.775 -20.973 1.00 5.25 C ATOM 836 CD2 PHE A 60 -33.938 57.888 -22.365 1.00 73.22 C ATOM 837 CE1 PHE A 60 -32.717 60.330 -21.965 1.00 4.31 C ATOM 838 CE2 PHE A 60 -33.153 58.439 -23.360 1.00 23.04 C ATOM 839 CZ PHE A 60 -32.543 59.661 -23.160 1.00 50.30 C ATOM 0 H PHE A 60 -32.539 58.865 -19.028 1.00 10.52 H new ATOM 0 HA PHE A 60 -34.903 57.418 -18.000 1.00 73.44 H new ATOM 0 HB2 PHE A 60 -35.451 57.046 -20.464 1.00 30.25 H new ATOM 0 HB3 PHE A 60 -35.775 58.647 -19.830 1.00 30.25 H new ATOM 0 HD1 PHE A 60 -33.638 60.303 -20.040 1.00 5.25 H new ATOM 0 HD2 PHE A 60 -34.413 56.932 -22.527 1.00 73.22 H new ATOM 0 HE1 PHE A 60 -32.239 61.285 -21.805 1.00 4.31 H new ATOM 0 HE2 PHE A 60 -33.017 57.914 -24.294 1.00 23.04 H new ATOM 0 HZ PHE A 60 -31.930 60.093 -23.937 1.00 50.30 H new ATOM 849 N CYS A 61 -34.049 55.255 -19.392 1.00 43.41 N ATOM 850 CA CYS A 61 -33.369 53.994 -19.632 1.00 62.23 C ATOM 851 C CYS A 61 -33.295 53.769 -21.143 1.00 21.41 C ATOM 852 O CYS A 61 -34.302 53.564 -21.823 1.00 21.21 O ATOM 853 CB CYS A 61 -34.061 52.833 -18.915 1.00 55.31 C ATOM 854 SG CYS A 61 -33.143 51.279 -19.211 1.00 11.20 S ATOM 0 H CYS A 61 -35.060 55.226 -19.522 1.00 43.41 H new ATOM 0 HA CYS A 61 -32.360 54.038 -19.222 1.00 62.23 H new ATOM 0 HB2 CYS A 61 -34.114 53.035 -17.845 1.00 55.31 H new ATOM 0 HB3 CYS A 61 -35.086 52.733 -19.272 1.00 55.31 H new ATOM 0 HG CYS A 61 -33.110 50.579 -18.116 1.00 11.20 H new ATOM 859 N ARG A 62 -32.070 53.810 -21.658 1.00 63.34 N ATOM 860 CA ARG A 62 -31.835 53.614 -23.084 1.00 45.21 C ATOM 861 C ARG A 62 -32.295 52.228 -23.527 1.00 14.44 C ATOM 862 O ARG A 62 -32.844 52.065 -24.615 1.00 72.42 O ATOM 863 CB ARG A 62 -30.350 53.796 -23.406 1.00 55.01 C ATOM 864 CG ARG A 62 -29.950 53.249 -24.767 1.00 11.21 C ATOM 865 CD ARG A 62 -28.654 52.458 -24.689 1.00 65.43 C ATOM 866 NE ARG A 62 -28.863 51.037 -24.952 1.00 23.51 N ATOM 867 CZ ARG A 62 -27.881 50.144 -24.992 1.00 33.13 C ATOM 868 NH1 ARG A 62 -26.627 50.523 -24.786 1.00 0.31 N ATOM 869 NH2 ARG A 62 -28.151 48.868 -25.237 1.00 2.32 N ATOM 0 H ARG A 62 -31.226 53.977 -21.110 1.00 63.34 H new ATOM 0 HA ARG A 62 -32.414 54.361 -23.628 1.00 45.21 H new ATOM 0 HB2 ARG A 62 -30.105 54.857 -23.364 1.00 55.01 H new ATOM 0 HB3 ARG A 62 -29.757 53.302 -22.637 1.00 55.01 H new ATOM 0 HG2 ARG A 62 -30.745 52.610 -25.152 1.00 11.21 H new ATOM 0 HG3 ARG A 62 -29.833 54.072 -25.472 1.00 11.21 H new ATOM 0 HD2 ARG A 62 -27.941 52.859 -25.409 1.00 65.43 H new ATOM 0 HD3 ARG A 62 -28.212 52.582 -23.700 1.00 65.43 H new ATOM 0 HE ARG A 62 -29.816 50.712 -25.114 1.00 23.51 H new ATOM 0 HH11 ARG A 62 -26.415 51.502 -24.596 1.00 0.31 H new ATOM 0 HH12 ARG A 62 -25.875 49.835 -24.817 1.00 0.31 H new ATOM 0 HH21 ARG A 62 -29.114 48.572 -25.395 1.00 2.32 H new ATOM 0 HH22 ARG A 62 -27.395 48.184 -25.267 1.00 2.32 H new ATOM 883 N GLU A 63 -32.066 51.234 -22.674 1.00 21.22 N ATOM 884 CA GLU A 63 -32.456 49.862 -22.978 1.00 23.22 C ATOM 885 C GLU A 63 -33.908 49.802 -23.447 1.00 63.13 C ATOM 886 O GLU A 63 -34.171 49.269 -24.525 1.00 63.44 O ATOM 887 CB GLU A 63 -32.268 48.970 -21.750 1.00 55.01 C ATOM 888 CG GLU A 63 -31.291 47.828 -21.970 1.00 1.41 C ATOM 889 CD GLU A 63 -31.658 46.967 -23.163 1.00 31.45 C ATOM 890 OE1 GLU A 63 -32.438 46.009 -22.983 1.00 23.52 O ATOM 891 OE2 GLU A 63 -31.167 47.250 -24.275 1.00 14.02 O ATOM 0 H GLU A 63 -31.613 51.353 -21.768 1.00 21.22 H new ATOM 0 HA GLU A 63 -31.816 49.499 -23.782 1.00 23.22 H new ATOM 0 HB2 GLU A 63 -31.918 49.581 -20.918 1.00 55.01 H new ATOM 0 HB3 GLU A 63 -33.235 48.559 -21.459 1.00 55.01 H new ATOM 0 HG2 GLU A 63 -30.290 48.234 -22.114 1.00 1.41 H new ATOM 0 HG3 GLU A 63 -31.257 47.207 -21.075 1.00 1.41 H new ATOM 898 N CYS A 64 -34.807 50.341 -22.638 1.00 30.33 N ATOM 899 CA CYS A 64 -36.219 50.340 -22.981 1.00 4.43 C ATOM 900 C CYS A 64 -36.590 51.735 -23.488 1.00 43.21 C ATOM 901 O CYS A 64 -37.745 52.032 -23.795 1.00 13.41 O ATOM 902 CB CYS A 64 -37.088 49.914 -21.796 1.00 23.13 C ATOM 903 SG CYS A 64 -36.530 50.761 -20.273 1.00 24.30 S ATOM 0 H CYS A 64 -34.585 50.782 -21.745 1.00 30.33 H new ATOM 0 HA CYS A 64 -36.405 49.607 -23.766 1.00 4.43 H new ATOM 0 HB2 CYS A 64 -38.132 50.156 -21.995 1.00 23.13 H new ATOM 0 HB3 CYS A 64 -37.031 48.834 -21.663 1.00 23.13 H new ATOM 0 HG CYS A 64 -35.234 50.700 -20.193 1.00 24.30 H new ATOM 908 N LYS A 65 -35.576 52.590 -23.572 1.00 54.41 N ATOM 909 CA LYS A 65 -35.766 53.959 -24.039 1.00 60.30 C ATOM 910 C LYS A 65 -36.999 54.587 -23.397 1.00 23.14 C ATOM 911 O LYS A 65 -37.680 55.406 -24.012 1.00 73.14 O ATOM 912 CB LYS A 65 -35.903 53.984 -25.563 1.00 74.21 C ATOM 913 CG LYS A 65 -36.763 52.860 -26.116 1.00 41.44 C ATOM 914 CD LYS A 65 -36.792 52.877 -27.635 1.00 63.31 C ATOM 915 CE LYS A 65 -37.846 53.840 -28.162 1.00 21.43 C ATOM 916 NZ LYS A 65 -38.256 53.504 -29.553 1.00 73.22 N ATOM 0 H LYS A 65 -34.614 52.359 -23.323 1.00 54.41 H new ATOM 0 HA LYS A 65 -34.891 54.541 -23.749 1.00 60.30 H new ATOM 0 HB2 LYS A 65 -36.331 54.940 -25.865 1.00 74.21 H new ATOM 0 HB3 LYS A 65 -34.910 53.924 -26.010 1.00 74.21 H new ATOM 0 HG2 LYS A 65 -36.378 51.901 -25.769 1.00 41.44 H new ATOM 0 HG3 LYS A 65 -37.778 52.954 -25.731 1.00 41.44 H new ATOM 0 HD2 LYS A 65 -35.812 53.165 -28.015 1.00 63.31 H new ATOM 0 HD3 LYS A 65 -36.996 51.873 -28.007 1.00 63.31 H new ATOM 0 HE2 LYS A 65 -38.719 53.816 -27.510 1.00 21.43 H new ATOM 0 HE3 LYS A 65 -37.455 54.857 -28.134 1.00 21.43 H new ATOM 0 HZ1 LYS A 65 -38.975 54.182 -29.876 1.00 73.22 H new ATOM 0 HZ2 LYS A 65 -37.428 53.552 -30.180 1.00 73.22 H new ATOM 0 HZ3 LYS A 65 -38.652 52.543 -29.576 1.00 73.22 H new ATOM 930 N GLU A 66 -37.277 54.199 -22.155 1.00 24.30 N ATOM 931 CA GLU A 66 -38.427 54.726 -21.431 1.00 55.10 C ATOM 932 C GLU A 66 -37.997 55.341 -20.103 1.00 73.22 C ATOM 933 O GLU A 66 -36.819 55.318 -19.748 1.00 72.21 O ATOM 934 CB GLU A 66 -39.454 53.619 -21.185 1.00 32.31 C ATOM 935 CG GLU A 66 -39.334 52.971 -19.815 1.00 53.32 C ATOM 936 CD GLU A 66 -40.434 51.963 -19.548 1.00 71.53 C ATOM 937 OE1 GLU A 66 -41.535 52.382 -19.136 1.00 54.44 O ATOM 938 OE2 GLU A 66 -40.194 50.753 -19.750 1.00 42.43 O ATOM 0 H GLU A 66 -36.722 53.523 -21.631 1.00 24.30 H new ATOM 0 HA GLU A 66 -38.883 55.505 -22.042 1.00 55.10 H new ATOM 0 HB2 GLU A 66 -40.456 54.034 -21.295 1.00 32.31 H new ATOM 0 HB3 GLU A 66 -39.340 52.852 -21.952 1.00 32.31 H new ATOM 0 HG2 GLU A 66 -38.366 52.476 -19.735 1.00 53.32 H new ATOM 0 HG3 GLU A 66 -39.361 53.745 -19.048 1.00 53.32 H new ATOM 945 N ALA A 67 -38.963 55.893 -19.374 1.00 61.40 N ATOM 946 CA ALA A 67 -38.686 56.513 -18.084 1.00 10.52 C ATOM 947 C ALA A 67 -37.908 55.567 -17.175 1.00 74.04 C ATOM 948 O ALA A 67 -38.253 54.394 -17.043 1.00 22.33 O ATOM 949 CB ALA A 67 -39.982 56.942 -17.415 1.00 55.24 C ATOM 0 H ALA A 67 -39.943 55.923 -19.655 1.00 61.40 H new ATOM 0 HA ALA A 67 -38.070 57.395 -18.259 1.00 10.52 H new ATOM 0 HB1 ALA A 67 -39.759 57.403 -16.453 1.00 55.24 H new ATOM 0 HB2 ALA A 67 -40.499 57.661 -18.051 1.00 55.24 H new ATOM 0 HB3 ALA A 67 -40.618 56.070 -17.261 1.00 55.24 H new ATOM 955 N TYR A 68 -36.856 56.086 -16.552 1.00 30.34 N ATOM 956 CA TYR A 68 -36.026 55.288 -15.658 1.00 73.41 C ATOM 957 C TYR A 68 -36.881 54.577 -14.611 1.00 0.51 C ATOM 958 O TYR A 68 -37.727 55.195 -13.962 1.00 24.24 O ATOM 959 CB TYR A 68 -34.986 56.170 -14.969 1.00 5.25 C ATOM 960 CG TYR A 68 -33.755 55.415 -14.518 1.00 65.05 C ATOM 961 CD1 TYR A 68 -33.733 54.743 -13.303 1.00 24.52 C ATOM 962 CD2 TYR A 68 -32.612 55.373 -15.309 1.00 41.31 C ATOM 963 CE1 TYR A 68 -32.612 54.052 -12.888 1.00 2.33 C ATOM 964 CE2 TYR A 68 -31.486 54.686 -14.903 1.00 1.22 C ATOM 965 CZ TYR A 68 -31.490 54.027 -13.691 1.00 70.42 C ATOM 966 OH TYR A 68 -30.371 53.339 -13.281 1.00 3.32 O ATOM 0 H TYR A 68 -36.558 57.057 -16.650 1.00 30.34 H new ATOM 0 HA TYR A 68 -35.513 54.535 -16.256 1.00 73.41 H new ATOM 0 HB2 TYR A 68 -34.685 56.964 -15.652 1.00 5.25 H new ATOM 0 HB3 TYR A 68 -35.444 56.650 -14.105 1.00 5.25 H new ATOM 0 HD1 TYR A 68 -34.609 54.761 -12.671 1.00 24.52 H new ATOM 0 HD2 TYR A 68 -32.605 55.887 -16.259 1.00 41.31 H new ATOM 0 HE1 TYR A 68 -32.613 53.534 -11.940 1.00 2.33 H new ATOM 0 HE2 TYR A 68 -30.607 54.664 -15.530 1.00 1.22 H new ATOM 0 HH TYR A 68 -29.571 53.758 -13.662 1.00 3.32 H new ATOM 976 N HIS A 69 -36.653 53.279 -14.452 1.00 12.03 N ATOM 977 CA HIS A 69 -37.400 52.483 -13.483 1.00 3.51 C ATOM 978 C HIS A 69 -36.482 51.976 -12.375 1.00 35.41 C ATOM 979 O HIS A 69 -35.304 51.708 -12.605 1.00 44.35 O ATOM 980 CB HIS A 69 -38.082 51.305 -14.176 1.00 43.53 C ATOM 981 CG HIS A 69 -37.293 50.743 -15.319 1.00 32.50 C ATOM 982 ND1 HIS A 69 -37.877 50.175 -16.431 1.00 33.34 N ATOM 983 CD2 HIS A 69 -35.956 50.665 -15.516 1.00 61.53 C ATOM 984 CE1 HIS A 69 -36.935 49.771 -17.263 1.00 21.32 C ATOM 985 NE2 HIS A 69 -35.758 50.056 -16.732 1.00 75.03 N ATOM 0 H HIS A 69 -35.957 52.754 -14.981 1.00 12.03 H new ATOM 0 HA HIS A 69 -38.162 53.121 -13.036 1.00 3.51 H new ATOM 0 HB2 HIS A 69 -38.258 50.516 -13.444 1.00 43.53 H new ATOM 0 HB3 HIS A 69 -39.058 51.625 -14.541 1.00 43.53 H new ATOM 0 HD2 HIS A 69 -35.188 51.016 -14.843 1.00 61.53 H new ATOM 0 HE1 HIS A 69 -37.098 49.289 -18.216 1.00 21.32 H new ATOM 0 HE2 HIS A 69 -34.852 49.857 -17.155 1.00 75.03 H new ATOM 993 N GLU A 70 -37.033 51.846 -11.171 1.00 65.32 N ATOM 994 CA GLU A 70 -36.262 51.371 -10.027 1.00 63.50 C ATOM 995 C GLU A 70 -36.192 49.847 -10.015 1.00 32.13 C ATOM 996 O GLU A 70 -35.881 49.237 -8.991 1.00 51.13 O ATOM 997 CB GLU A 70 -36.883 51.875 -8.722 1.00 2.13 C ATOM 998 CG GLU A 70 -36.839 53.386 -8.572 1.00 31.24 C ATOM 999 CD GLU A 70 -38.164 53.966 -8.116 1.00 72.31 C ATOM 1000 OE1 GLU A 70 -38.886 53.275 -7.367 1.00 11.14 O ATOM 1001 OE2 GLU A 70 -38.479 55.108 -8.508 1.00 13.23 O ATOM 0 H GLU A 70 -38.008 52.062 -10.963 1.00 65.32 H new ATOM 0 HA GLU A 70 -35.249 51.763 -10.114 1.00 63.50 H new ATOM 0 HB2 GLU A 70 -37.920 51.543 -8.671 1.00 2.13 H new ATOM 0 HB3 GLU A 70 -36.361 51.419 -7.881 1.00 2.13 H new ATOM 0 HG2 GLU A 70 -36.063 53.654 -7.854 1.00 31.24 H new ATOM 0 HG3 GLU A 70 -36.559 53.834 -9.526 1.00 31.24 H new ATOM 1008 N GLY A 71 -36.481 49.236 -11.160 1.00 41.22 N ATOM 1009 CA GLY A 71 -36.445 47.789 -11.258 1.00 50.21 C ATOM 1010 C GLY A 71 -35.585 47.308 -12.410 1.00 23.11 C ATOM 1011 O GLY A 71 -34.359 47.274 -12.305 1.00 75.33 O ATOM 0 H GLY A 71 -36.739 49.718 -12.021 1.00 41.22 H new ATOM 0 HA2 GLY A 71 -36.063 47.374 -10.325 1.00 50.21 H new ATOM 0 HA3 GLY A 71 -37.460 47.411 -11.383 1.00 50.21 H new ATOM 1015 N GLU A 72 -36.228 46.934 -13.511 1.00 51.34 N ATOM 1016 CA GLU A 72 -35.512 46.449 -14.686 1.00 72.01 C ATOM 1017 C GLU A 72 -36.438 46.380 -15.898 1.00 33.54 C ATOM 1018 O GLU A 72 -37.650 46.263 -15.723 1.00 34.11 O ATOM 1019 CB GLU A 72 -34.909 45.070 -14.411 1.00 14.42 C ATOM 1020 CG GLU A 72 -33.457 44.946 -14.838 1.00 40.21 C ATOM 1021 CD GLU A 72 -33.184 43.672 -15.614 1.00 40.34 C ATOM 1022 OE1 GLU A 72 -34.130 43.145 -16.238 1.00 10.35 O ATOM 1023 OE2 GLU A 72 -32.027 43.202 -15.600 1.00 50.25 O ATOM 0 H GLU A 72 -37.242 46.957 -13.615 1.00 51.34 H new ATOM 0 HA GLU A 72 -34.708 47.151 -14.905 1.00 72.01 H new ATOM 0 HB2 GLU A 72 -34.985 44.855 -13.345 1.00 14.42 H new ATOM 0 HB3 GLU A 72 -35.498 44.315 -14.931 1.00 14.42 H new ATOM 0 HG2 GLU A 72 -33.188 45.806 -15.452 1.00 40.21 H new ATOM 0 HG3 GLU A 72 -32.819 44.973 -13.955 1.00 40.21 H new ATOM 1030 N CYS A 73 -35.854 46.452 -17.084 1.00 34.04 N ATOM 1031 CA CYS A 73 -36.636 46.395 -18.307 1.00 45.35 C ATOM 1032 C CYS A 73 -37.520 45.148 -18.256 1.00 23.11 C ATOM 1033 O CYS A 73 -38.720 45.188 -18.524 1.00 21.44 O ATOM 1034 CB CYS A 73 -35.744 46.412 -19.551 1.00 1.41 C ATOM 1035 SG CYS A 73 -34.454 47.700 -19.378 1.00 1.01 S ATOM 0 H CYS A 73 -34.848 46.549 -17.225 1.00 34.04 H new ATOM 0 HA CYS A 73 -37.265 47.282 -18.380 1.00 45.35 H new ATOM 0 HB2 CYS A 73 -35.279 45.436 -19.689 1.00 1.41 H new ATOM 0 HB3 CYS A 73 -36.347 46.606 -20.438 1.00 1.41 H new ATOM 0 HG CYS A 73 -34.964 48.864 -19.649 1.00 1.01 H new