USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 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 -146:sc= -4.99! USER MOD Set 1.2: A 64 CYS SG : rot -155:sc= -0.345 USER MOD Set 1.3: A 69 HIS :FLIP no HE2:sc= 1.3 F(o=-11!,f=-4.6) USER MOD Set 1.4: A 73 CYS SG : rot 119:sc= -0.531 USER MOD Set 2.1: A 28 CYS SG : rot 110:sc= -1.3 USER MOD Set 2.2: A 33 CYS SG : rot 174:sc= 0.862 USER MOD Set 2.3: A 48 CYS SG : rot -2:sc= -1.13! USER MOD Set 2.4: A 56 CYS SG : rot 137:sc= 0.505 USER MOD Single : A 23 MET CE :methyl -168:sc= -1.95 (180deg=-2.32) USER MOD Single : A 43 GLN : amide:sc= -2.08 K(o=-2.1,f=-7.5!) USER MOD Single : A 45 LYS NZ :NH3+ -152:sc= -0.0776 (180deg=-0.59) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.0492 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot -150:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 341 N MET A 23 -32.880 48.846 -29.240 1.00 42.02 N ATOM 342 CA MET A 23 -32.906 49.919 -28.254 1.00 22.34 C ATOM 343 C MET A 23 -32.027 51.086 -28.696 1.00 71.41 C ATOM 344 O MET A 23 -32.332 52.245 -28.420 1.00 14.02 O ATOM 345 CB MET A 23 -32.438 49.401 -26.892 1.00 10.01 C ATOM 346 CG MET A 23 -31.169 48.567 -26.963 1.00 75.24 C ATOM 347 SD MET A 23 -30.020 48.939 -25.623 1.00 24.50 S ATOM 348 CE MET A 23 -28.456 48.888 -26.495 1.00 60.22 C ATOM 0 HA MET A 23 -33.933 50.273 -28.167 1.00 22.34 H new ATOM 0 HB2 MET A 23 -32.269 50.249 -26.228 1.00 10.01 H new ATOM 0 HB3 MET A 23 -33.233 48.802 -26.448 1.00 10.01 H new ATOM 0 HG2 MET A 23 -31.431 47.510 -26.929 1.00 75.24 H new ATOM 0 HG3 MET A 23 -30.676 48.743 -27.919 1.00 75.24 H new ATOM 0 HE1 MET A 23 -27.638 48.886 -25.775 1.00 60.22 H new ATOM 0 HE2 MET A 23 -28.407 47.984 -27.102 1.00 60.22 H new ATOM 0 HE3 MET A 23 -28.370 49.763 -27.139 1.00 60.22 H new ATOM 358 N GLY A 24 -30.935 50.770 -29.386 1.00 12.22 N ATOM 359 CA GLY A 24 -30.028 51.803 -29.853 1.00 63.55 C ATOM 360 C GLY A 24 -30.753 52.931 -30.562 1.00 24.20 C ATOM 361 O GLY A 24 -31.848 52.740 -31.089 1.00 40.11 O ATOM 0 H GLY A 24 -30.662 49.818 -29.630 1.00 12.22 H new ATOM 0 HA2 GLY A 24 -29.474 52.207 -29.005 1.00 63.55 H new ATOM 0 HA3 GLY A 24 -29.297 51.362 -30.531 1.00 63.55 H new ATOM 365 N GLY A 25 -30.140 54.111 -30.573 1.00 35.22 N ATOM 366 CA GLY A 25 -30.748 55.257 -31.222 1.00 32.31 C ATOM 367 C GLY A 25 -32.039 55.685 -30.552 1.00 23.13 C ATOM 368 O GLY A 25 -33.127 55.448 -31.075 1.00 1.14 O ATOM 0 H GLY A 25 -29.233 54.293 -30.144 1.00 35.22 H new ATOM 0 HA2 GLY A 25 -30.045 56.090 -31.215 1.00 32.31 H new ATOM 0 HA3 GLY A 25 -30.947 55.016 -32.266 1.00 32.31 H new ATOM 372 N VAL A 26 -31.918 56.318 -29.388 1.00 24.52 N ATOM 373 CA VAL A 26 -33.084 56.781 -28.646 1.00 31.22 C ATOM 374 C VAL A 26 -33.155 58.303 -28.627 1.00 21.34 C ATOM 375 O VAL A 26 -32.129 58.984 -28.641 1.00 4.31 O ATOM 376 CB VAL A 26 -33.068 56.259 -27.196 1.00 0.30 C ATOM 377 CG1 VAL A 26 -34.367 56.612 -26.488 1.00 55.01 C ATOM 378 CG2 VAL A 26 -32.830 54.757 -27.172 1.00 1.41 C ATOM 0 H VAL A 26 -31.025 56.521 -28.940 1.00 24.52 H new ATOM 0 HA VAL A 26 -33.963 56.387 -29.157 1.00 31.22 H new ATOM 0 HB VAL A 26 -32.248 56.742 -26.664 1.00 0.30 H new ATOM 0 HG11 VAL A 26 -34.338 56.236 -25.465 1.00 55.01 H new ATOM 0 HG12 VAL A 26 -34.490 57.695 -26.473 1.00 55.01 H new ATOM 0 HG13 VAL A 26 -35.205 56.159 -27.018 1.00 55.01 H new ATOM 0 HG21 VAL A 26 -32.822 54.406 -26.140 1.00 1.41 H new ATOM 0 HG22 VAL A 26 -33.626 54.254 -27.720 1.00 1.41 H new ATOM 0 HG23 VAL A 26 -31.871 54.533 -27.639 1.00 1.41 H new ATOM 388 N LEU A 27 -34.373 58.832 -28.594 1.00 13.20 N ATOM 389 CA LEU A 27 -34.580 60.276 -28.571 1.00 42.31 C ATOM 390 C LEU A 27 -35.681 60.654 -27.586 1.00 1.32 C ATOM 391 O LEU A 27 -36.520 59.812 -27.269 1.00 42.21 O ATOM 392 CB LEU A 27 -34.935 60.783 -29.971 1.00 34.53 C ATOM 393 CG LEU A 27 -36.132 60.109 -30.644 1.00 74.20 C ATOM 394 CD1 LEU A 27 -37.424 60.813 -30.259 1.00 72.52 C ATOM 395 CD2 LEU A 27 -35.957 60.096 -32.154 1.00 51.12 C ATOM 0 H LEU A 27 -35.232 58.283 -28.583 1.00 13.20 H new ATOM 0 HA LEU A 27 -33.652 60.745 -28.246 1.00 42.31 H new ATOM 0 HB2 LEU A 27 -35.133 61.853 -29.909 1.00 34.53 H new ATOM 0 HB3 LEU A 27 -34.064 60.657 -30.613 1.00 34.53 H new ATOM 0 HG LEU A 27 -36.187 59.077 -30.298 1.00 74.20 H new ATOM 0 HD11 LEU A 27 -38.266 60.321 -30.746 1.00 72.52 H new ATOM 0 HD12 LEU A 27 -37.554 60.769 -29.178 1.00 72.52 H new ATOM 0 HD13 LEU A 27 -37.379 61.855 -30.577 1.00 72.52 H new ATOM 0 HD21 LEU A 27 -36.818 59.613 -32.616 1.00 51.12 H new ATOM 0 HD22 LEU A 27 -35.876 61.120 -32.520 1.00 51.12 H new ATOM 0 HD23 LEU A 27 -35.051 59.546 -32.411 1.00 51.12 H new ATOM 407 N CYS A 28 -35.656 61.898 -27.130 1.00 22.15 N ATOM 408 CA CYS A 28 -36.658 62.369 -26.188 1.00 11.51 C ATOM 409 C CYS A 28 -37.996 62.469 -26.921 1.00 73.44 C ATOM 410 O CYS A 28 -38.131 63.074 -27.984 1.00 43.21 O ATOM 411 CB CYS A 28 -36.254 63.702 -25.553 1.00 4.54 C ATOM 412 SG CYS A 28 -36.866 63.785 -23.830 1.00 1.15 S ATOM 0 H CYS A 28 -34.959 62.594 -27.395 1.00 22.15 H new ATOM 0 HA CYS A 28 -36.748 61.661 -25.364 1.00 11.51 H new ATOM 0 HB2 CYS A 28 -35.169 63.807 -25.568 1.00 4.54 H new ATOM 0 HB3 CYS A 28 -36.663 64.529 -26.133 1.00 4.54 H new ATOM 0 HG CYS A 28 -35.861 63.710 -23.009 1.00 1.15 H new ATOM 417 N PRO A 29 -39.021 61.847 -26.319 1.00 33.42 N ATOM 418 CA PRO A 29 -40.377 61.836 -26.873 1.00 55.54 C ATOM 419 C PRO A 29 -41.043 63.207 -26.805 1.00 61.42 C ATOM 420 O PRO A 29 -42.206 63.361 -27.175 1.00 31.13 O ATOM 421 CB PRO A 29 -41.118 60.838 -25.979 1.00 32.03 C ATOM 422 CG PRO A 29 -40.372 60.857 -24.691 1.00 10.45 C ATOM 423 CD PRO A 29 -38.933 61.107 -25.048 1.00 25.15 C ATOM 0 HA PRO A 29 -40.382 61.569 -27.930 1.00 55.54 H new ATOM 0 HB2 PRO A 29 -42.159 61.130 -25.838 1.00 32.03 H new ATOM 0 HB3 PRO A 29 -41.123 59.841 -26.419 1.00 32.03 H new ATOM 0 HG2 PRO A 29 -40.752 61.638 -24.032 1.00 10.45 H new ATOM 0 HG3 PRO A 29 -40.484 59.911 -24.162 1.00 10.45 H new ATOM 0 HD2 PRO A 29 -38.423 61.688 -24.279 1.00 25.15 H new ATOM 0 HD3 PRO A 29 -38.380 60.175 -25.163 1.00 25.15 H new ATOM 431 N ARG A 30 -40.296 64.198 -26.332 1.00 55.31 N ATOM 432 CA ARG A 30 -40.814 65.557 -26.215 1.00 23.21 C ATOM 433 C ARG A 30 -41.032 66.175 -27.593 1.00 74.52 C ATOM 434 O ARG A 30 -40.218 66.026 -28.503 1.00 23.32 O ATOM 435 CB ARG A 30 -39.852 66.424 -25.401 1.00 62.34 C ATOM 436 CG ARG A 30 -39.649 65.937 -23.976 1.00 71.11 C ATOM 437 CD ARG A 30 -40.907 66.119 -23.141 1.00 43.24 C ATOM 438 NE ARG A 30 -40.623 66.088 -21.708 1.00 44.14 N ATOM 439 CZ ARG A 30 -41.446 66.572 -20.786 1.00 2.34 C ATOM 440 NH1 ARG A 30 -42.600 67.119 -21.143 1.00 55.13 N ATOM 441 NH2 ARG A 30 -41.117 66.507 -19.502 1.00 53.11 N ATOM 0 H ARG A 30 -39.330 64.087 -26.023 1.00 55.31 H new ATOM 0 HA ARG A 30 -41.774 65.511 -25.700 1.00 23.21 H new ATOM 0 HB2 ARG A 30 -38.887 66.453 -25.907 1.00 62.34 H new ATOM 0 HB3 ARG A 30 -40.230 67.446 -25.376 1.00 62.34 H new ATOM 0 HG2 ARG A 30 -39.367 64.884 -23.987 1.00 71.11 H new ATOM 0 HG3 ARG A 30 -38.824 66.483 -23.518 1.00 71.11 H new ATOM 0 HD2 ARG A 30 -41.377 67.068 -23.397 1.00 43.24 H new ATOM 0 HD3 ARG A 30 -41.621 65.333 -23.386 1.00 43.24 H new ATOM 0 HE ARG A 30 -39.744 65.672 -21.399 1.00 44.14 H new ATOM 0 HH11 ARG A 30 -42.858 67.169 -22.129 1.00 55.13 H new ATOM 0 HH12 ARG A 30 -43.230 67.490 -20.432 1.00 55.13 H new ATOM 0 HH21 ARG A 30 -40.231 66.085 -19.223 1.00 53.11 H new ATOM 0 HH22 ARG A 30 -41.750 66.879 -18.794 1.00 53.11 H new ATOM 455 N PRO A 31 -42.158 66.886 -27.751 1.00 51.44 N ATOM 456 CA PRO A 31 -42.510 67.542 -29.014 1.00 73.11 C ATOM 457 C PRO A 31 -41.602 68.726 -29.324 1.00 41.03 C ATOM 458 O PRO A 31 -41.193 68.925 -30.468 1.00 43.11 O ATOM 459 CB PRO A 31 -43.947 68.017 -28.778 1.00 64.04 C ATOM 460 CG PRO A 31 -44.059 68.168 -27.300 1.00 2.24 C ATOM 461 CD PRO A 31 -43.175 67.106 -26.708 1.00 2.14 C ATOM 0 HA PRO A 31 -42.403 66.871 -29.866 1.00 73.11 H new ATOM 0 HB2 PRO A 31 -44.141 68.961 -29.288 1.00 64.04 H new ATOM 0 HB3 PRO A 31 -44.670 67.295 -29.158 1.00 64.04 H new ATOM 0 HG2 PRO A 31 -43.741 69.161 -26.984 1.00 2.24 H new ATOM 0 HG3 PRO A 31 -45.091 68.044 -26.972 1.00 2.24 H new ATOM 0 HD2 PRO A 31 -42.725 67.434 -25.771 1.00 2.14 H new ATOM 0 HD3 PRO A 31 -43.732 66.194 -26.492 1.00 2.14 H new ATOM 469 N GLY A 32 -41.289 69.512 -28.298 1.00 54.51 N ATOM 470 CA GLY A 32 -40.431 70.668 -28.484 1.00 40.35 C ATOM 471 C GLY A 32 -38.995 70.394 -28.082 1.00 64.44 C ATOM 472 O GLY A 32 -38.084 70.859 -28.766 1.00 1.43 O ATOM 0 H GLY A 32 -41.614 69.369 -27.342 1.00 54.51 H new ATOM 0 HA2 GLY A 32 -40.460 70.974 -29.530 1.00 40.35 H new ATOM 0 HA3 GLY A 32 -40.817 71.501 -27.897 1.00 40.35 H new ATOM 476 N CYS A 33 -38.818 69.654 -26.998 1.00 62.12 N ATOM 477 CA CYS A 33 -37.483 69.330 -26.524 1.00 73.00 C ATOM 478 C CYS A 33 -36.816 68.414 -27.551 1.00 74.41 C ATOM 479 O CYS A 33 -35.671 68.609 -27.953 1.00 21.34 O ATOM 480 CB CYS A 33 -37.517 68.697 -25.131 1.00 0.55 C ATOM 481 SG CYS A 33 -36.283 67.350 -25.025 1.00 51.44 S ATOM 0 H CYS A 33 -39.576 69.269 -26.434 1.00 62.12 H new ATOM 0 HA CYS A 33 -36.899 70.244 -26.423 1.00 73.00 H new ATOM 0 HB2 CYS A 33 -37.308 69.453 -24.374 1.00 0.55 H new ATOM 0 HB3 CYS A 33 -38.513 68.306 -24.925 1.00 0.55 H new ATOM 0 HG CYS A 33 -36.235 66.900 -23.806 1.00 51.44 H new ATOM 486 N GLY A 34 -37.568 67.399 -27.971 1.00 33.15 N ATOM 487 CA GLY A 34 -37.058 66.453 -28.944 1.00 60.13 C ATOM 488 C GLY A 34 -35.547 66.344 -28.913 1.00 2.24 C ATOM 489 O GLY A 34 -34.885 66.487 -29.941 1.00 2.40 O ATOM 0 H GLY A 34 -38.520 67.217 -27.654 1.00 33.15 H new ATOM 0 HA2 GLY A 34 -37.493 65.472 -28.754 1.00 60.13 H new ATOM 0 HA3 GLY A 34 -37.377 66.756 -29.941 1.00 60.13 H new ATOM 493 N ALA A 35 -34.998 66.093 -27.729 1.00 11.03 N ATOM 494 CA ALA A 35 -33.555 65.966 -27.568 1.00 51.40 C ATOM 495 C ALA A 35 -32.921 65.311 -28.789 1.00 23.31 C ATOM 496 O ALA A 35 -32.170 65.946 -29.527 1.00 42.31 O ATOM 497 CB ALA A 35 -33.232 65.169 -26.312 1.00 3.24 C ATOM 0 H ALA A 35 -35.531 65.974 -26.867 1.00 11.03 H new ATOM 0 HA ALA A 35 -33.137 66.968 -27.468 1.00 51.40 H new ATOM 0 HB1 ALA A 35 -32.151 65.082 -26.204 1.00 3.24 H new ATOM 0 HB2 ALA A 35 -33.643 65.680 -25.441 1.00 3.24 H new ATOM 0 HB3 ALA A 35 -33.670 64.174 -26.390 1.00 3.24 H new ATOM 503 N GLY A 36 -33.229 64.034 -28.998 1.00 44.31 N ATOM 504 CA GLY A 36 -32.681 63.314 -30.132 1.00 2.51 C ATOM 505 C GLY A 36 -31.178 63.137 -30.034 1.00 64.15 C ATOM 506 O GLY A 36 -30.443 63.497 -30.953 1.00 41.41 O ATOM 0 H GLY A 36 -33.849 63.486 -28.401 1.00 44.31 H new ATOM 0 HA2 GLY A 36 -33.155 62.335 -30.201 1.00 2.51 H new ATOM 0 HA3 GLY A 36 -32.922 63.850 -31.050 1.00 2.51 H new ATOM 510 N LEU A 37 -30.721 62.581 -28.918 1.00 41.44 N ATOM 511 CA LEU A 37 -29.295 62.359 -28.703 1.00 13.34 C ATOM 512 C LEU A 37 -29.027 60.914 -28.292 1.00 12.42 C ATOM 513 O LEU A 37 -29.834 60.292 -27.602 1.00 60.12 O ATOM 514 CB LEU A 37 -28.767 63.312 -27.630 1.00 3.33 C ATOM 515 CG LEU A 37 -29.643 63.479 -26.388 1.00 23.25 C ATOM 516 CD1 LEU A 37 -29.302 62.422 -25.350 1.00 2.02 C ATOM 517 CD2 LEU A 37 -29.480 64.874 -25.805 1.00 51.14 C ATOM 0 H LEU A 37 -31.316 62.276 -28.148 1.00 41.44 H new ATOM 0 HA LEU A 37 -28.775 62.554 -29.641 1.00 13.34 H new ATOM 0 HB2 LEU A 37 -27.785 62.961 -27.313 1.00 3.33 H new ATOM 0 HB3 LEU A 37 -28.624 64.293 -28.083 1.00 3.33 H new ATOM 0 HG LEU A 37 -30.685 63.349 -26.680 1.00 23.25 H new ATOM 0 HD11 LEU A 37 -29.935 62.556 -24.473 1.00 2.02 H new ATOM 0 HD12 LEU A 37 -29.470 61.431 -25.771 1.00 2.02 H new ATOM 0 HD13 LEU A 37 -28.256 62.520 -25.061 1.00 2.02 H new ATOM 0 HD21 LEU A 37 -30.111 64.975 -24.922 1.00 51.14 H new ATOM 0 HD22 LEU A 37 -28.438 65.033 -25.527 1.00 51.14 H new ATOM 0 HD23 LEU A 37 -29.774 65.615 -26.548 1.00 51.14 H new ATOM 529 N LEU A 38 -27.885 60.387 -28.719 1.00 3.00 N ATOM 530 CA LEU A 38 -27.506 59.016 -28.394 1.00 2.25 C ATOM 531 C LEU A 38 -26.534 58.983 -27.218 1.00 64.11 C ATOM 532 O LEU A 38 -25.340 59.248 -27.360 1.00 23.21 O ATOM 533 CB LEU A 38 -26.875 58.338 -29.611 1.00 34.43 C ATOM 534 CG LEU A 38 -26.292 56.943 -29.376 1.00 15.11 C ATOM 535 CD1 LEU A 38 -27.396 55.956 -29.029 1.00 33.15 C ATOM 536 CD2 LEU A 38 -25.519 56.475 -30.600 1.00 54.14 C ATOM 0 H LEU A 38 -27.205 60.888 -29.291 1.00 3.00 H new ATOM 0 HA LEU A 38 -28.408 58.474 -28.111 1.00 2.25 H new ATOM 0 HB2 LEU A 38 -27.630 58.267 -30.394 1.00 34.43 H new ATOM 0 HB3 LEU A 38 -26.082 58.982 -29.990 1.00 34.43 H new ATOM 0 HG LEU A 38 -25.601 56.995 -28.534 1.00 15.11 H new ATOM 0 HD11 LEU A 38 -26.963 54.969 -28.865 1.00 33.15 H new ATOM 0 HD12 LEU A 38 -27.906 56.284 -28.123 1.00 33.15 H new ATOM 0 HD13 LEU A 38 -28.111 55.907 -29.850 1.00 33.15 H new ATOM 0 HD21 LEU A 38 -25.111 55.481 -30.415 1.00 54.14 H new ATOM 0 HD22 LEU A 38 -26.187 56.439 -31.460 1.00 54.14 H new ATOM 0 HD23 LEU A 38 -24.704 57.169 -30.803 1.00 54.14 H new ATOM 548 N PRO A 39 -27.055 58.647 -26.029 1.00 31.22 N ATOM 549 CA PRO A 39 -26.251 58.569 -24.806 1.00 40.51 C ATOM 550 C PRO A 39 -25.282 57.391 -24.823 1.00 65.04 C ATOM 551 O PRO A 39 -25.051 56.784 -25.868 1.00 64.32 O ATOM 552 CB PRO A 39 -27.297 58.384 -23.704 1.00 61.24 C ATOM 553 CG PRO A 39 -28.463 57.760 -24.389 1.00 42.52 C ATOM 554 CD PRO A 39 -28.471 58.318 -25.786 1.00 50.43 C ATOM 0 HA PRO A 39 -25.624 59.451 -24.674 1.00 40.51 H new ATOM 0 HB2 PRO A 39 -26.920 57.747 -22.904 1.00 61.24 H new ATOM 0 HB3 PRO A 39 -27.568 59.338 -23.251 1.00 61.24 H new ATOM 0 HG2 PRO A 39 -28.372 56.674 -24.403 1.00 42.52 H new ATOM 0 HG3 PRO A 39 -29.392 57.995 -23.870 1.00 42.52 H new ATOM 0 HD2 PRO A 39 -28.844 57.591 -26.507 1.00 50.43 H new ATOM 0 HD3 PRO A 39 -29.108 59.199 -25.863 1.00 50.43 H new ATOM 562 N GLU A 40 -24.721 57.075 -23.661 1.00 72.53 N ATOM 563 CA GLU A 40 -23.778 55.969 -23.544 1.00 3.55 C ATOM 564 C GLU A 40 -24.473 54.632 -23.781 1.00 73.21 C ATOM 565 O GLU A 40 -25.688 54.499 -23.621 1.00 12.12 O ATOM 566 CB GLU A 40 -23.117 55.976 -22.165 1.00 5.54 C ATOM 567 CG GLU A 40 -22.080 57.073 -21.992 1.00 34.00 C ATOM 568 CD GLU A 40 -20.860 56.866 -22.868 1.00 73.21 C ATOM 569 OE1 GLU A 40 -20.314 55.743 -22.869 1.00 71.32 O ATOM 570 OE2 GLU A 40 -20.451 57.827 -23.553 1.00 31.14 O ATOM 0 H GLU A 40 -24.903 57.569 -22.787 1.00 72.53 H new ATOM 0 HA GLU A 40 -23.010 56.099 -24.307 1.00 3.55 H new ATOM 0 HB2 GLU A 40 -23.887 56.093 -21.403 1.00 5.54 H new ATOM 0 HB3 GLU A 40 -22.643 55.009 -21.994 1.00 5.54 H new ATOM 0 HG2 GLU A 40 -22.533 58.036 -22.228 1.00 34.00 H new ATOM 0 HG3 GLU A 40 -21.770 57.113 -20.948 1.00 34.00 H new ATOM 577 N PRO A 41 -23.689 53.618 -24.171 1.00 61.04 N ATOM 578 CA PRO A 41 -24.208 52.273 -24.438 1.00 60.41 C ATOM 579 C PRO A 41 -24.659 51.562 -23.166 1.00 75.45 C ATOM 580 O PRO A 41 -24.929 50.361 -23.177 1.00 11.23 O ATOM 581 CB PRO A 41 -23.011 51.547 -25.059 1.00 54.00 C ATOM 582 CG PRO A 41 -21.818 52.266 -24.533 1.00 52.43 C ATOM 583 CD PRO A 41 -22.234 53.704 -24.381 1.00 22.13 C ATOM 0 HA PRO A 41 -25.089 52.297 -25.079 1.00 60.41 H new ATOM 0 HB2 PRO A 41 -22.996 50.495 -24.776 1.00 54.00 H new ATOM 0 HB3 PRO A 41 -23.047 51.584 -26.148 1.00 54.00 H new ATOM 0 HG2 PRO A 41 -21.501 51.849 -23.577 1.00 52.43 H new ATOM 0 HG3 PRO A 41 -20.974 52.174 -25.217 1.00 52.43 H new ATOM 0 HD2 PRO A 41 -21.734 54.180 -23.538 1.00 22.13 H new ATOM 0 HD3 PRO A 41 -21.990 54.289 -25.268 1.00 22.13 H new ATOM 591 N ASP A 42 -24.741 52.313 -22.074 1.00 75.55 N ATOM 592 CA ASP A 42 -25.163 51.756 -20.792 1.00 1.51 C ATOM 593 C ASP A 42 -26.350 52.530 -20.228 1.00 70.41 C ATOM 594 O ASP A 42 -26.206 53.672 -19.794 1.00 55.15 O ATOM 595 CB ASP A 42 -24.003 51.777 -19.797 1.00 22.22 C ATOM 596 CG ASP A 42 -22.964 50.714 -20.095 1.00 22.11 C ATOM 597 OD1 ASP A 42 -22.918 50.238 -21.248 1.00 11.24 O ATOM 598 OD2 ASP A 42 -22.198 50.358 -19.175 1.00 51.40 O ATOM 0 H ASP A 42 -24.521 53.309 -22.049 1.00 75.55 H new ATOM 0 HA ASP A 42 -25.472 50.723 -20.955 1.00 1.51 H new ATOM 0 HB2 ASP A 42 -23.530 52.759 -19.816 1.00 22.22 H new ATOM 0 HB3 ASP A 42 -24.390 51.630 -18.789 1.00 22.22 H new ATOM 603 N GLN A 43 -27.520 51.899 -20.236 1.00 1.54 N ATOM 604 CA GLN A 43 -28.731 52.530 -19.726 1.00 42.03 C ATOM 605 C GLN A 43 -28.575 52.896 -18.254 1.00 64.22 C ATOM 606 O GLN A 43 -29.415 53.594 -17.686 1.00 2.41 O ATOM 607 CB GLN A 43 -29.932 51.600 -19.910 1.00 22.51 C ATOM 608 CG GLN A 43 -30.045 50.534 -18.832 1.00 34.31 C ATOM 609 CD GLN A 43 -28.881 49.563 -18.846 1.00 31.13 C ATOM 610 OE1 GLN A 43 -28.342 49.238 -19.903 1.00 2.31 O ATOM 611 NE2 GLN A 43 -28.487 49.095 -17.667 1.00 4.31 N ATOM 0 H GLN A 43 -27.655 50.952 -20.590 1.00 1.54 H new ATOM 0 HA GLN A 43 -28.900 53.446 -20.292 1.00 42.03 H new ATOM 0 HB2 GLN A 43 -30.845 52.196 -19.918 1.00 22.51 H new ATOM 0 HB3 GLN A 43 -29.860 51.115 -20.883 1.00 22.51 H new ATOM 0 HG2 GLN A 43 -30.100 51.015 -17.855 1.00 34.31 H new ATOM 0 HG3 GLN A 43 -30.975 49.982 -18.968 1.00 34.31 H new ATOM 0 HE21 GLN A 43 -28.963 49.392 -16.815 1.00 4.31 H new ATOM 0 HE22 GLN A 43 -27.708 48.439 -17.613 1.00 4.31 H new ATOM 620 N ARG A 44 -27.498 52.417 -17.641 1.00 60.42 N ATOM 621 CA ARG A 44 -27.234 52.691 -16.234 1.00 11.10 C ATOM 622 C ARG A 44 -27.718 54.087 -15.853 1.00 1.32 C ATOM 623 O ARG A 44 -28.385 54.268 -14.834 1.00 11.40 O ATOM 624 CB ARG A 44 -25.739 52.560 -15.938 1.00 21.31 C ATOM 625 CG ARG A 44 -25.432 51.710 -14.717 1.00 22.21 C ATOM 626 CD ARG A 44 -25.454 50.225 -15.051 1.00 5.42 C ATOM 627 NE ARG A 44 -26.455 49.504 -14.271 1.00 74.21 N ATOM 628 CZ ARG A 44 -26.945 48.320 -14.619 1.00 64.22 C ATOM 629 NH1 ARG A 44 -26.527 47.726 -15.729 1.00 74.02 N ATOM 630 NH2 ARG A 44 -27.853 47.726 -13.857 1.00 71.44 N ATOM 0 H ARG A 44 -26.794 51.837 -18.097 1.00 60.42 H new ATOM 0 HA ARG A 44 -27.780 51.960 -15.638 1.00 11.10 H new ATOM 0 HB2 ARG A 44 -25.242 52.127 -16.806 1.00 21.31 H new ATOM 0 HB3 ARG A 44 -25.318 53.555 -15.793 1.00 21.31 H new ATOM 0 HG2 ARG A 44 -24.453 51.980 -14.321 1.00 22.21 H new ATOM 0 HG3 ARG A 44 -26.161 51.919 -13.934 1.00 22.21 H new ATOM 0 HD2 ARG A 44 -25.660 50.095 -16.113 1.00 5.42 H new ATOM 0 HD3 ARG A 44 -24.470 49.796 -14.862 1.00 5.42 H new ATOM 0 HE ARG A 44 -26.797 49.933 -13.411 1.00 74.21 H new ATOM 0 HH11 ARG A 44 -25.828 48.179 -16.317 1.00 74.02 H new ATOM 0 HH12 ARG A 44 -26.905 46.816 -15.994 1.00 74.02 H new ATOM 0 HH21 ARG A 44 -28.176 48.179 -13.002 1.00 71.44 H new ATOM 0 HH22 ARG A 44 -28.228 46.816 -14.126 1.00 71.44 H new ATOM 644 N LYS A 45 -27.377 55.072 -16.677 1.00 32.32 N ATOM 645 CA LYS A 45 -27.776 56.451 -16.428 1.00 74.12 C ATOM 646 C LYS A 45 -27.757 57.265 -17.719 1.00 52.23 C ATOM 647 O LYS A 45 -26.693 57.593 -18.243 1.00 0.24 O ATOM 648 CB LYS A 45 -26.850 57.094 -15.395 1.00 21.13 C ATOM 649 CG LYS A 45 -27.562 58.039 -14.443 1.00 15.22 C ATOM 650 CD LYS A 45 -27.968 59.327 -15.135 1.00 40.24 C ATOM 651 CE LYS A 45 -27.163 60.514 -14.625 1.00 64.41 C ATOM 652 NZ LYS A 45 -27.359 60.730 -13.166 1.00 45.13 N ATOM 0 H LYS A 45 -26.824 54.940 -17.524 1.00 32.32 H new ATOM 0 HA LYS A 45 -28.794 56.443 -16.039 1.00 74.12 H new ATOM 0 HB2 LYS A 45 -26.363 56.308 -14.817 1.00 21.13 H new ATOM 0 HB3 LYS A 45 -26.063 57.641 -15.915 1.00 21.13 H new ATOM 0 HG2 LYS A 45 -28.447 57.549 -14.037 1.00 15.22 H new ATOM 0 HG3 LYS A 45 -26.909 58.268 -13.601 1.00 15.22 H new ATOM 0 HD2 LYS A 45 -27.824 59.224 -16.211 1.00 40.24 H new ATOM 0 HD3 LYS A 45 -29.030 59.510 -14.972 1.00 40.24 H new ATOM 0 HE2 LYS A 45 -26.105 60.350 -14.829 1.00 64.41 H new ATOM 0 HE3 LYS A 45 -27.457 61.412 -15.168 1.00 64.41 H new ATOM 0 HZ1 LYS A 45 -27.221 61.736 -12.942 1.00 45.13 H new ATOM 0 HZ2 LYS A 45 -28.323 60.445 -12.899 1.00 45.13 H new ATOM 0 HZ3 LYS A 45 -26.670 60.160 -12.635 1.00 45.13 H new ATOM 666 N VAL A 46 -28.943 57.588 -18.226 1.00 65.13 N ATOM 667 CA VAL A 46 -29.063 58.365 -19.454 1.00 11.20 C ATOM 668 C VAL A 46 -29.829 59.661 -19.213 1.00 11.22 C ATOM 669 O VAL A 46 -31.018 59.642 -18.893 1.00 20.23 O ATOM 670 CB VAL A 46 -29.771 57.561 -20.561 1.00 3.05 C ATOM 671 CG1 VAL A 46 -30.286 58.490 -21.650 1.00 35.23 C ATOM 672 CG2 VAL A 46 -28.834 56.513 -21.142 1.00 54.10 C ATOM 0 H VAL A 46 -29.834 57.324 -17.805 1.00 65.13 H new ATOM 0 HA VAL A 46 -28.050 58.601 -19.778 1.00 11.20 H new ATOM 0 HB VAL A 46 -30.626 57.047 -20.121 1.00 3.05 H new ATOM 0 HG11 VAL A 46 -30.783 57.904 -22.423 1.00 35.23 H new ATOM 0 HG12 VAL A 46 -30.994 59.198 -21.219 1.00 35.23 H new ATOM 0 HG13 VAL A 46 -29.450 59.035 -22.089 1.00 35.23 H new ATOM 0 HG21 VAL A 46 -29.351 55.955 -21.922 1.00 54.10 H new ATOM 0 HG22 VAL A 46 -27.958 57.003 -21.567 1.00 54.10 H new ATOM 0 HG23 VAL A 46 -28.520 55.829 -20.354 1.00 54.10 H new ATOM 682 N THR A 47 -29.139 60.787 -19.368 1.00 61.24 N ATOM 683 CA THR A 47 -29.754 62.093 -19.166 1.00 31.43 C ATOM 684 C THR A 47 -30.117 62.742 -20.497 1.00 24.31 C ATOM 685 O THR A 47 -29.258 62.848 -21.369 1.00 10.35 O ATOM 686 CB THR A 47 -28.821 63.038 -18.385 1.00 42.24 C ATOM 687 OG1 THR A 47 -28.062 62.294 -17.425 1.00 52.03 O ATOM 688 CG2 THR A 47 -29.619 64.123 -17.678 1.00 2.12 C ATOM 0 H THR A 47 -28.154 60.821 -19.633 1.00 61.24 H new ATOM 0 HA THR A 47 -30.662 61.928 -18.586 1.00 31.43 H new ATOM 0 HB THR A 47 -28.143 63.512 -19.095 1.00 42.24 H new ATOM 0 HG1 THR A 47 -27.470 62.902 -16.934 1.00 52.03 H new ATOM 0 HG21 THR A 47 -28.939 64.778 -17.133 1.00 2.12 H new ATOM 0 HG22 THR A 47 -30.172 64.706 -18.414 1.00 2.12 H new ATOM 0 HG23 THR A 47 -30.318 63.664 -16.979 1.00 2.12 H new ATOM 696 N CYS A 48 -31.370 63.156 -20.622 1.00 45.23 N ATOM 697 CA CYS A 48 -31.828 63.790 -21.848 1.00 35.32 C ATOM 698 C CYS A 48 -30.960 65.023 -22.105 1.00 0.23 C ATOM 699 O CYS A 48 -30.921 65.576 -23.204 1.00 31.21 O ATOM 700 CB CYS A 48 -33.314 64.144 -21.780 1.00 33.41 C ATOM 701 SG CYS A 48 -33.697 65.476 -22.974 1.00 71.24 S ATOM 0 H CYS A 48 -32.081 63.065 -19.896 1.00 45.23 H new ATOM 0 HA CYS A 48 -31.725 63.094 -22.680 1.00 35.32 H new ATOM 0 HB2 CYS A 48 -33.916 63.263 -22.001 1.00 33.41 H new ATOM 0 HB3 CYS A 48 -33.574 64.463 -20.771 1.00 33.41 H new ATOM 0 HG CYS A 48 -32.605 65.851 -23.571 1.00 71.24 H new ATOM 706 N GLU A 49 -30.257 65.444 -21.058 1.00 35.14 N ATOM 707 CA GLU A 49 -29.382 66.607 -21.144 1.00 14.11 C ATOM 708 C GLU A 49 -28.400 66.465 -22.303 1.00 61.22 C ATOM 709 O GLU A 49 -28.230 65.380 -22.856 1.00 45.34 O ATOM 710 CB GLU A 49 -28.616 66.795 -19.832 1.00 21.22 C ATOM 711 CG GLU A 49 -29.472 67.333 -18.699 1.00 11.14 C ATOM 712 CD GLU A 49 -28.844 67.111 -17.336 1.00 3.42 C ATOM 713 OE1 GLU A 49 -27.615 67.293 -17.213 1.00 31.03 O ATOM 714 OE2 GLU A 49 -29.582 66.758 -16.394 1.00 34.20 O ATOM 0 H GLU A 49 -30.276 64.997 -20.141 1.00 35.14 H new ATOM 0 HA GLU A 49 -30.003 67.484 -21.323 1.00 14.11 H new ATOM 0 HB2 GLU A 49 -28.189 65.839 -19.531 1.00 21.22 H new ATOM 0 HB3 GLU A 49 -27.783 67.477 -20.002 1.00 21.22 H new ATOM 0 HG2 GLU A 49 -29.638 68.400 -18.849 1.00 11.14 H new ATOM 0 HG3 GLU A 49 -30.450 66.852 -18.727 1.00 11.14 H new ATOM 775 N GLY A 55 -31.909 69.769 -21.693 1.00 75.55 N ATOM 776 CA GLY A 55 -32.024 68.731 -20.685 1.00 11.13 C ATOM 777 C GLY A 55 -33.325 68.814 -19.912 1.00 34.22 C ATOM 778 O GLY A 55 -33.541 69.799 -19.207 1.00 14.01 O ATOM 0 HA2 GLY A 55 -31.951 67.754 -21.164 1.00 11.13 H new ATOM 0 HA3 GLY A 55 -31.187 68.809 -19.991 1.00 11.13 H new ATOM 782 N CYS A 56 -34.160 67.794 -20.054 1.00 54.42 N ATOM 783 CA CYS A 56 -35.436 67.771 -19.359 1.00 22.10 C ATOM 784 C CYS A 56 -35.166 67.823 -17.855 1.00 53.42 C ATOM 785 O CYS A 56 -35.785 68.579 -17.106 1.00 53.22 O ATOM 786 CB CYS A 56 -36.268 66.547 -19.748 1.00 31.53 C ATOM 787 SG CYS A 56 -36.899 66.734 -21.455 1.00 50.21 S ATOM 0 H CYS A 56 -33.978 66.979 -20.639 1.00 54.42 H new ATOM 0 HA CYS A 56 -36.027 68.639 -19.650 1.00 22.10 H new ATOM 0 HB2 CYS A 56 -35.660 65.645 -19.673 1.00 31.53 H new ATOM 0 HB3 CYS A 56 -37.101 66.428 -19.055 1.00 31.53 H new ATOM 0 HG CYS A 56 -36.769 65.608 -22.092 1.00 50.21 H new ATOM 792 N GLY A 57 -34.218 66.997 -17.424 1.00 31.43 N ATOM 793 CA GLY A 57 -33.861 66.944 -16.018 1.00 24.20 C ATOM 794 C GLY A 57 -34.146 65.590 -15.398 1.00 3.13 C ATOM 795 O GLY A 57 -33.871 65.370 -14.218 1.00 13.32 O ATOM 0 H GLY A 57 -33.690 66.363 -18.024 1.00 31.43 H new ATOM 0 HA2 GLY A 57 -32.802 67.176 -15.906 1.00 24.20 H new ATOM 0 HA3 GLY A 57 -34.414 67.712 -15.477 1.00 24.20 H new ATOM 799 N PHE A 58 -34.699 64.681 -16.194 1.00 13.01 N ATOM 800 CA PHE A 58 -35.025 63.342 -15.715 1.00 12.44 C ATOM 801 C PHE A 58 -34.438 62.278 -16.638 1.00 43.33 C ATOM 802 O PHE A 58 -34.900 62.096 -17.765 1.00 14.24 O ATOM 803 CB PHE A 58 -36.541 63.168 -15.614 1.00 4.42 C ATOM 804 CG PHE A 58 -36.954 61.856 -15.011 1.00 75.23 C ATOM 805 CD1 PHE A 58 -36.981 60.703 -15.778 1.00 30.21 C ATOM 806 CD2 PHE A 58 -37.317 61.777 -13.676 1.00 12.33 C ATOM 807 CE1 PHE A 58 -37.361 59.494 -15.225 1.00 14.42 C ATOM 808 CE2 PHE A 58 -37.697 60.571 -13.118 1.00 34.23 C ATOM 809 CZ PHE A 58 -37.719 59.428 -13.892 1.00 44.05 C ATOM 0 H PHE A 58 -34.931 64.847 -17.173 1.00 13.01 H new ATOM 0 HA PHE A 58 -34.587 63.220 -14.724 1.00 12.44 H new ATOM 0 HB2 PHE A 58 -36.953 63.980 -15.015 1.00 4.42 H new ATOM 0 HB3 PHE A 58 -36.976 63.254 -16.610 1.00 4.42 H new ATOM 0 HD1 PHE A 58 -36.702 60.749 -16.820 1.00 30.21 H new ATOM 0 HD2 PHE A 58 -37.303 62.667 -13.065 1.00 12.33 H new ATOM 0 HE1 PHE A 58 -37.378 58.602 -15.834 1.00 14.42 H new ATOM 0 HE2 PHE A 58 -37.977 60.523 -12.076 1.00 34.23 H new ATOM 0 HZ PHE A 58 -38.015 58.485 -13.457 1.00 44.05 H new ATOM 819 N ALA A 59 -33.419 61.576 -16.153 1.00 54.34 N ATOM 820 CA ALA A 59 -32.771 60.528 -16.932 1.00 53.43 C ATOM 821 C ALA A 59 -33.747 59.402 -17.254 1.00 4.25 C ATOM 822 O ALA A 59 -34.712 59.176 -16.525 1.00 50.01 O ATOM 823 CB ALA A 59 -31.562 59.987 -16.184 1.00 31.32 C ATOM 0 H ALA A 59 -33.024 61.714 -15.223 1.00 54.34 H new ATOM 0 HA ALA A 59 -32.436 60.962 -17.874 1.00 53.43 H new ATOM 0 HB1 ALA A 59 -31.087 59.205 -16.777 1.00 31.32 H new ATOM 0 HB2 ALA A 59 -30.850 60.794 -16.011 1.00 31.32 H new ATOM 0 HB3 ALA A 59 -31.881 59.574 -15.227 1.00 31.32 H new ATOM 829 N PHE A 60 -33.488 58.697 -18.351 1.00 53.40 N ATOM 830 CA PHE A 60 -34.344 57.595 -18.770 1.00 45.02 C ATOM 831 C PHE A 60 -33.521 56.337 -19.033 1.00 24.43 C ATOM 832 O PHE A 60 -32.300 56.374 -18.887 1.00 40.12 O ATOM 833 CB PHE A 60 -35.126 57.978 -20.029 1.00 24.04 C ATOM 834 CG PHE A 60 -34.264 58.547 -21.120 1.00 52.13 C ATOM 835 CD1 PHE A 60 -33.653 59.780 -20.966 1.00 3.34 C ATOM 836 CD2 PHE A 60 -34.066 57.848 -22.300 1.00 35.44 C ATOM 837 CE1 PHE A 60 -32.858 60.305 -21.968 1.00 54.40 C ATOM 838 CE2 PHE A 60 -33.273 58.368 -23.305 1.00 72.21 C ATOM 839 CZ PHE A 60 -32.669 59.599 -23.139 1.00 14.51 C ATOM 0 H PHE A 60 -32.692 58.870 -18.965 1.00 53.40 H new ATOM 0 HA PHE A 60 -35.047 57.387 -17.963 1.00 45.02 H new ATOM 0 HB2 PHE A 60 -35.643 57.097 -20.408 1.00 24.04 H new ATOM 0 HB3 PHE A 60 -35.891 58.707 -19.764 1.00 24.04 H new ATOM 0 HD1 PHE A 60 -33.799 60.338 -20.053 1.00 3.34 H new ATOM 0 HD2 PHE A 60 -34.537 56.886 -22.436 1.00 35.44 H new ATOM 0 HE1 PHE A 60 -32.385 61.267 -21.835 1.00 54.40 H new ATOM 0 HE2 PHE A 60 -33.126 57.812 -24.219 1.00 72.21 H new ATOM 0 HZ PHE A 60 -32.050 60.008 -23.924 1.00 14.51 H new ATOM 849 N CYS A 61 -34.199 55.262 -19.409 1.00 60.13 N ATOM 850 CA CYS A 61 -33.521 54.008 -19.686 1.00 33.41 C ATOM 851 C CYS A 61 -33.527 53.782 -21.200 1.00 75.50 C ATOM 852 O CYS A 61 -34.573 53.662 -21.836 1.00 44.35 O ATOM 853 CB CYS A 61 -34.162 52.840 -18.932 1.00 31.11 C ATOM 854 SG CYS A 61 -33.171 51.320 -19.173 1.00 14.55 S ATOM 0 H CYS A 61 -35.212 55.234 -19.528 1.00 60.13 H new ATOM 0 HA CYS A 61 -32.491 54.062 -19.332 1.00 33.41 H new ATOM 0 HB2 CYS A 61 -34.230 53.075 -17.870 1.00 31.11 H new ATOM 0 HB3 CYS A 61 -35.180 52.681 -19.289 1.00 31.11 H new ATOM 0 HG CYS A 61 -33.961 50.288 -19.208 1.00 14.55 H new ATOM 859 N ARG A 62 -32.325 53.726 -21.763 1.00 33.53 N ATOM 860 CA ARG A 62 -32.164 53.517 -23.197 1.00 3.52 C ATOM 861 C ARG A 62 -32.541 52.091 -23.585 1.00 3.12 C ATOM 862 O ARG A 62 -33.016 51.846 -24.693 1.00 21.40 O ATOM 863 CB ARG A 62 -30.720 53.806 -23.616 1.00 31.42 C ATOM 864 CG ARG A 62 -29.706 52.854 -23.002 1.00 0.45 C ATOM 865 CD ARG A 62 -28.281 53.297 -23.291 1.00 4.11 C ATOM 866 NE ARG A 62 -27.859 52.936 -24.643 1.00 4.21 N ATOM 867 CZ ARG A 62 -27.362 51.748 -24.965 1.00 64.40 C ATOM 868 NH1 ARG A 62 -27.225 50.809 -24.038 1.00 14.12 N ATOM 869 NH2 ARG A 62 -27.001 51.493 -26.216 1.00 44.44 N ATOM 0 H ARG A 62 -31.449 53.822 -21.249 1.00 33.53 H new ATOM 0 HA ARG A 62 -32.832 54.204 -23.716 1.00 3.52 H new ATOM 0 HB2 ARG A 62 -30.647 53.750 -24.702 1.00 31.42 H new ATOM 0 HB3 ARG A 62 -30.466 54.827 -23.332 1.00 31.42 H new ATOM 0 HG2 ARG A 62 -29.860 52.802 -21.924 1.00 0.45 H new ATOM 0 HG3 ARG A 62 -29.863 51.850 -23.396 1.00 0.45 H new ATOM 0 HD2 ARG A 62 -28.204 54.377 -23.163 1.00 4.11 H new ATOM 0 HD3 ARG A 62 -27.606 52.842 -22.567 1.00 4.11 H new ATOM 0 HE ARG A 62 -27.951 53.635 -25.380 1.00 4.21 H new ATOM 0 HH11 ARG A 62 -27.502 50.999 -23.075 1.00 14.12 H new ATOM 0 HH12 ARG A 62 -26.843 49.897 -24.288 1.00 14.12 H new ATOM 0 HH21 ARG A 62 -27.105 52.211 -26.933 1.00 44.44 H new ATOM 0 HH22 ARG A 62 -26.619 50.579 -26.461 1.00 44.44 H new ATOM 883 N GLU A 63 -32.327 51.155 -22.665 1.00 54.51 N ATOM 884 CA GLU A 63 -32.643 49.755 -22.911 1.00 64.35 C ATOM 885 C GLU A 63 -34.119 49.584 -23.264 1.00 53.41 C ATOM 886 O GLU A 63 -34.441 48.783 -24.140 1.00 52.10 O ATOM 887 CB GLU A 63 -32.299 48.907 -21.686 1.00 73.42 C ATOM 888 CG GLU A 63 -30.858 48.431 -21.659 1.00 2.34 C ATOM 889 CD GLU A 63 -30.550 47.565 -20.453 1.00 15.44 C ATOM 890 OE1 GLU A 63 -31.303 47.642 -19.460 1.00 23.02 O ATOM 891 OE2 GLU A 63 -29.556 46.809 -20.503 1.00 52.45 O ATOM 0 H GLU A 63 -31.936 51.343 -21.742 1.00 54.51 H new ATOM 0 HA GLU A 63 -32.043 49.418 -23.756 1.00 64.35 H new ATOM 0 HB2 GLU A 63 -32.497 49.488 -20.785 1.00 73.42 H new ATOM 0 HB3 GLU A 63 -32.959 48.040 -21.658 1.00 73.42 H new ATOM 0 HG2 GLU A 63 -30.649 47.868 -22.568 1.00 2.34 H new ATOM 0 HG3 GLU A 63 -30.194 49.295 -21.659 1.00 2.34 H new ATOM 898 N CYS A 64 -34.972 50.334 -22.582 1.00 12.41 N ATOM 899 CA CYS A 64 -36.401 50.256 -22.831 1.00 13.33 C ATOM 900 C CYS A 64 -36.879 51.626 -23.317 1.00 50.21 C ATOM 901 O CYS A 64 -38.067 51.862 -23.543 1.00 0.04 O ATOM 902 CB CYS A 64 -37.168 49.792 -21.590 1.00 61.02 C ATOM 903 SG CYS A 64 -36.590 50.710 -20.117 1.00 53.33 S ATOM 0 H CYS A 64 -34.701 50.999 -21.857 1.00 12.41 H new ATOM 0 HA CYS A 64 -36.598 49.509 -23.600 1.00 13.33 H new ATOM 0 HB2 CYS A 64 -38.237 49.952 -21.732 1.00 61.02 H new ATOM 0 HB3 CYS A 64 -37.023 48.722 -21.442 1.00 61.02 H new ATOM 0 HG CYS A 64 -36.815 50.003 -19.049 1.00 53.33 H new ATOM 908 N LYS A 65 -35.921 52.532 -23.473 1.00 31.10 N ATOM 909 CA LYS A 65 -36.214 53.886 -23.932 1.00 1.23 C ATOM 910 C LYS A 65 -37.434 54.452 -23.212 1.00 23.31 C ATOM 911 O LYS A 65 -38.196 55.227 -23.786 1.00 73.44 O ATOM 912 CB LYS A 65 -36.449 53.894 -25.443 1.00 4.02 C ATOM 913 CG LYS A 65 -37.179 52.663 -25.952 1.00 25.35 C ATOM 914 CD LYS A 65 -37.249 52.643 -27.470 1.00 44.44 C ATOM 915 CE LYS A 65 -38.519 53.309 -27.979 1.00 35.54 C ATOM 916 NZ LYS A 65 -39.330 52.386 -28.820 1.00 1.22 N ATOM 0 H LYS A 65 -34.934 52.354 -23.288 1.00 31.10 H new ATOM 0 HA LYS A 65 -35.355 54.516 -23.702 1.00 1.23 H new ATOM 0 HB2 LYS A 65 -37.023 54.782 -25.708 1.00 4.02 H new ATOM 0 HB3 LYS A 65 -35.488 53.972 -25.951 1.00 4.02 H new ATOM 0 HG2 LYS A 65 -36.671 51.766 -25.599 1.00 25.35 H new ATOM 0 HG3 LYS A 65 -38.188 52.641 -25.540 1.00 25.35 H new ATOM 0 HD2 LYS A 65 -36.379 53.154 -27.882 1.00 44.44 H new ATOM 0 HD3 LYS A 65 -37.211 51.613 -27.823 1.00 44.44 H new ATOM 0 HE2 LYS A 65 -39.116 53.648 -27.132 1.00 35.54 H new ATOM 0 HE3 LYS A 65 -38.258 54.194 -28.559 1.00 35.54 H new ATOM 0 HZ1 LYS A 65 -40.186 52.877 -29.147 1.00 1.22 H new ATOM 0 HZ2 LYS A 65 -38.770 52.082 -29.642 1.00 1.22 H new ATOM 0 HZ3 LYS A 65 -39.601 51.553 -28.259 1.00 1.22 H new ATOM 930 N GLU A 66 -37.609 54.058 -21.955 1.00 12.03 N ATOM 931 CA GLU A 66 -38.737 54.528 -21.159 1.00 11.35 C ATOM 932 C GLU A 66 -38.257 55.181 -19.868 1.00 34.10 C ATOM 933 O GLU A 66 -37.059 55.228 -19.591 1.00 12.31 O ATOM 934 CB GLU A 66 -39.680 53.368 -20.837 1.00 23.42 C ATOM 935 CG GLU A 66 -40.519 52.917 -22.021 1.00 4.23 C ATOM 936 CD GLU A 66 -41.022 51.495 -21.872 1.00 24.15 C ATOM 937 OE1 GLU A 66 -40.313 50.675 -21.252 1.00 11.32 O ATOM 938 OE2 GLU A 66 -42.126 51.200 -22.378 1.00 20.21 O ATOM 0 H GLU A 66 -36.985 53.416 -21.466 1.00 12.03 H new ATOM 0 HA GLU A 66 -39.276 55.273 -21.744 1.00 11.35 H new ATOM 0 HB2 GLU A 66 -39.093 52.523 -20.476 1.00 23.42 H new ATOM 0 HB3 GLU A 66 -40.343 53.665 -20.025 1.00 23.42 H new ATOM 0 HG2 GLU A 66 -41.370 53.589 -22.136 1.00 4.23 H new ATOM 0 HG3 GLU A 66 -39.926 52.995 -22.932 1.00 4.23 H new ATOM 945 N ALA A 67 -39.201 55.685 -19.079 1.00 20.11 N ATOM 946 CA ALA A 67 -38.874 56.335 -17.815 1.00 60.34 C ATOM 947 C ALA A 67 -37.985 55.445 -16.954 1.00 60.11 C ATOM 948 O ALA A 67 -38.255 54.254 -16.789 1.00 0.41 O ATOM 949 CB ALA A 67 -40.147 56.697 -17.065 1.00 51.44 C ATOM 0 H ALA A 67 -40.198 55.656 -19.293 1.00 20.11 H new ATOM 0 HA ALA A 67 -38.322 57.249 -18.036 1.00 60.34 H new ATOM 0 HB1 ALA A 67 -39.889 57.181 -16.123 1.00 51.44 H new ATOM 0 HB2 ALA A 67 -40.745 57.377 -17.671 1.00 51.44 H new ATOM 0 HB3 ALA A 67 -40.720 55.792 -16.863 1.00 51.44 H new ATOM 955 N TYR A 68 -36.925 56.028 -16.407 1.00 13.01 N ATOM 956 CA TYR A 68 -35.994 55.286 -15.564 1.00 44.11 C ATOM 957 C TYR A 68 -36.735 54.544 -14.456 1.00 22.42 C ATOM 958 O TYR A 68 -37.508 55.138 -13.704 1.00 12.14 O ATOM 959 CB TYR A 68 -34.960 56.234 -14.955 1.00 70.01 C ATOM 960 CG TYR A 68 -33.704 55.535 -14.480 1.00 65.34 C ATOM 961 CD1 TYR A 68 -33.653 54.929 -13.232 1.00 4.14 C ATOM 962 CD2 TYR A 68 -32.571 55.481 -15.284 1.00 75.43 C ATOM 963 CE1 TYR A 68 -32.508 54.292 -12.795 1.00 23.02 C ATOM 964 CE2 TYR A 68 -31.422 54.844 -14.855 1.00 35.31 C ATOM 965 CZ TYR A 68 -31.396 54.251 -13.610 1.00 15.24 C ATOM 966 OH TYR A 68 -30.254 53.615 -13.178 1.00 43.44 O ATOM 0 H TYR A 68 -36.688 57.012 -16.532 1.00 13.01 H new ATOM 0 HA TYR A 68 -35.483 54.553 -16.188 1.00 44.11 H new ATOM 0 HB2 TYR A 68 -34.689 56.987 -15.695 1.00 70.01 H new ATOM 0 HB3 TYR A 68 -35.413 56.761 -14.115 1.00 70.01 H new ATOM 0 HD1 TYR A 68 -34.523 54.956 -12.592 1.00 4.14 H new ATOM 0 HD2 TYR A 68 -32.589 55.944 -16.259 1.00 75.43 H new ATOM 0 HE1 TYR A 68 -32.484 53.828 -11.820 1.00 23.02 H new ATOM 0 HE2 TYR A 68 -30.550 54.811 -15.491 1.00 35.31 H new ATOM 0 HH TYR A 68 -29.469 54.043 -13.579 1.00 43.44 H new ATOM 976 N HIS A 69 -36.493 53.240 -14.363 1.00 73.43 N ATOM 977 CA HIS A 69 -37.137 52.415 -13.348 1.00 33.33 C ATOM 978 C HIS A 69 -36.117 51.915 -12.328 1.00 22.24 C ATOM 979 O HIS A 69 -34.948 51.711 -12.655 1.00 73.10 O ATOM 980 CB HIS A 69 -37.848 51.227 -13.998 1.00 41.42 C ATOM 981 CG HIS A 69 -37.104 50.651 -15.163 1.00 44.41 C ATOM 982 ND1 HIS A 69 -35.776 50.551 -15.407 1.00 51.25 N flip ATOM 983 CD2 HIS A 69 -37.734 50.090 -16.255 1.00 54.24 C flip ATOM 984 CE1 HIS A 69 -35.629 49.938 -16.627 1.00 33.52 C flip ATOM 985 NE2 HIS A 69 -36.826 49.670 -17.118 1.00 34.02 N flip ATOM 0 H HIS A 69 -35.856 52.733 -14.978 1.00 73.43 H new ATOM 0 HA HIS A 69 -37.874 53.030 -12.831 1.00 33.33 H new ATOM 0 HB2 HIS A 69 -37.995 50.448 -13.250 1.00 41.42 H new ATOM 0 HB3 HIS A 69 -38.838 51.542 -14.329 1.00 41.42 H new ATOM 0 HD1 HIS A 69 -35.024 50.872 -14.797 1.00 51.25 H new ATOM 0 HD2 HIS A 69 -38.803 50.007 -16.384 1.00 54.24 H new ATOM 0 HE1 HIS A 69 -34.688 49.712 -17.107 1.00 33.52 H new ATOM 993 N GLU A 70 -36.568 51.721 -11.092 1.00 63.22 N ATOM 994 CA GLU A 70 -35.693 51.246 -10.027 1.00 13.24 C ATOM 995 C GLU A 70 -35.552 49.728 -10.073 1.00 21.14 C ATOM 996 O GLU A 70 -35.132 49.102 -9.100 1.00 60.23 O ATOM 997 CB GLU A 70 -36.235 51.678 -8.662 1.00 63.12 C ATOM 998 CG GLU A 70 -36.134 53.174 -8.413 1.00 10.44 C ATOM 999 CD GLU A 70 -37.491 53.841 -8.318 1.00 75.23 C ATOM 1000 OE1 GLU A 70 -38.477 53.141 -8.001 1.00 24.42 O ATOM 1001 OE2 GLU A 70 -37.571 55.065 -8.559 1.00 35.41 O ATOM 0 H GLU A 70 -37.533 51.885 -10.804 1.00 63.22 H new ATOM 0 HA GLU A 70 -34.708 51.689 -10.177 1.00 13.24 H new ATOM 0 HB2 GLU A 70 -37.279 51.375 -8.582 1.00 63.12 H new ATOM 0 HB3 GLU A 70 -35.689 51.150 -7.880 1.00 63.12 H new ATOM 0 HG2 GLU A 70 -35.582 53.349 -7.490 1.00 10.44 H new ATOM 0 HG3 GLU A 70 -35.562 53.635 -9.218 1.00 10.44 H new ATOM 1008 N GLY A 71 -35.909 49.140 -11.211 1.00 4.53 N ATOM 1009 CA GLY A 71 -35.815 47.700 -11.365 1.00 14.44 C ATOM 1010 C GLY A 71 -35.056 47.298 -12.612 1.00 11.00 C ATOM 1011 O GLY A 71 -33.872 47.604 -12.753 1.00 11.22 O ATOM 0 H GLY A 71 -36.262 49.636 -12.030 1.00 4.53 H new ATOM 0 HA2 GLY A 71 -35.321 47.276 -10.491 1.00 14.44 H new ATOM 0 HA3 GLY A 71 -36.818 47.276 -11.402 1.00 14.44 H new ATOM 1015 N GLU A 72 -35.738 46.607 -13.521 1.00 4.24 N ATOM 1016 CA GLU A 72 -35.117 46.160 -14.764 1.00 74.00 C ATOM 1017 C GLU A 72 -36.106 46.235 -15.923 1.00 42.53 C ATOM 1018 O GLU A 72 -37.310 46.309 -15.685 1.00 34.21 O ATOM 1019 CB GLU A 72 -34.598 44.727 -14.613 1.00 42.42 C ATOM 1020 CG GLU A 72 -35.657 43.743 -14.145 1.00 11.44 C ATOM 1021 CD GLU A 72 -35.086 42.648 -13.265 1.00 12.24 C ATOM 1022 OE1 GLU A 72 -34.091 42.912 -12.557 1.00 61.14 O ATOM 1023 OE2 GLU A 72 -35.634 41.526 -13.284 1.00 63.05 O ATOM 0 H GLU A 72 -36.719 46.345 -13.421 1.00 4.24 H new ATOM 0 HA GLU A 72 -34.279 46.822 -14.981 1.00 74.00 H new ATOM 0 HB2 GLU A 72 -34.199 44.391 -15.570 1.00 42.42 H new ATOM 0 HB3 GLU A 72 -33.770 44.722 -13.904 1.00 42.42 H new ATOM 0 HG2 GLU A 72 -36.430 44.280 -13.595 1.00 11.44 H new ATOM 0 HG3 GLU A 72 -36.138 43.293 -15.013 1.00 11.44 H new ATOM 1030 N CYS A 73 -35.581 46.216 -17.140 1.00 73.52 N ATOM 1031 CA CYS A 73 -36.426 46.283 -18.319 1.00 43.23 C ATOM 1032 C CYS A 73 -37.339 45.056 -18.327 1.00 33.53 C ATOM 1033 O CYS A 73 -38.557 45.147 -18.165 1.00 51.32 O ATOM 1034 CB CYS A 73 -35.599 46.385 -19.603 1.00 40.21 C ATOM 1035 SG CYS A 73 -34.350 47.714 -19.438 1.00 41.54 S ATOM 0 H CYS A 73 -34.581 46.155 -17.334 1.00 73.52 H new ATOM 0 HA CYS A 73 -37.034 47.187 -18.282 1.00 43.23 H new ATOM 0 HB2 CYS A 73 -35.106 45.434 -19.805 1.00 40.21 H new ATOM 0 HB3 CYS A 73 -36.252 46.591 -20.451 1.00 40.21 H new ATOM 0 HG CYS A 73 -33.159 47.206 -19.550 1.00 41.54 H new