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 -123:sc= -1.59! USER MOD Set 1.2: A 64 CYS SG : rot -149:sc= 0.914 USER MOD Set 1.3: A 69 HIS :FLIP no HE2:sc= 1.05 F(o=-5.7!,f=-0.8) USER MOD Set 1.4: A 73 CYS SG : rot -78:sc= -1.17! USER MOD Set 2.1: A 28 CYS SG : rot 121:sc= 0.374 USER MOD Set 2.2: A 33 CYS SG : rot 156:sc= -0.335 USER MOD Set 2.3: A 48 CYS SG : rot -159:sc= -1.34! USER MOD Set 2.4: A 56 CYS SG : rot 144:sc= 1.23 USER MOD Single : A 23 MET CE :methyl -105:sc= -0.307 (180deg=-1.76) USER MOD Single : A 43 GLN : amide:sc= -0.482 K(o=-0.48,f=-1.8!) USER MOD Single : A 45 LYS NZ :NH3+ -139:sc= -0.0487 (180deg=-1.35) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot -149:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 341 N MET A 23 -32.227 50.740 -28.477 1.00 34.21 N ATOM 342 CA MET A 23 -31.698 51.639 -27.457 1.00 72.43 C ATOM 343 C MET A 23 -30.683 52.605 -28.059 1.00 14.50 C ATOM 344 O MET A 23 -30.587 53.758 -27.641 1.00 60.10 O ATOM 345 CB MET A 23 -31.048 50.836 -26.329 1.00 1.21 C ATOM 346 CG MET A 23 -29.657 50.325 -26.668 1.00 11.42 C ATOM 347 SD MET A 23 -29.690 48.913 -27.788 1.00 1.12 S ATOM 348 CE MET A 23 -28.306 49.297 -28.857 1.00 64.33 C ATOM 0 HA MET A 23 -32.528 52.218 -27.051 1.00 72.43 H new ATOM 0 HB2 MET A 23 -30.989 51.460 -25.437 1.00 1.21 H new ATOM 0 HB3 MET A 23 -31.687 49.988 -26.083 1.00 1.21 H new ATOM 0 HG2 MET A 23 -29.079 51.130 -27.122 1.00 11.42 H new ATOM 0 HG3 MET A 23 -29.144 50.043 -25.749 1.00 11.42 H new ATOM 0 HE1 MET A 23 -28.677 49.648 -29.820 1.00 64.33 H new ATOM 0 HE2 MET A 23 -27.696 50.075 -28.397 1.00 64.33 H new ATOM 0 HE3 MET A 23 -27.702 48.402 -29.006 1.00 64.33 H new ATOM 358 N GLY A 24 -29.928 52.128 -29.044 1.00 12.31 N ATOM 359 CA GLY A 24 -28.930 52.964 -29.685 1.00 73.11 C ATOM 360 C GLY A 24 -29.389 54.401 -29.838 1.00 70.23 C ATOM 361 O GLY A 24 -29.079 55.251 -29.005 1.00 75.40 O ATOM 0 H GLY A 24 -29.990 51.178 -29.409 1.00 12.31 H new ATOM 0 HA2 GLY A 24 -28.010 52.940 -29.100 1.00 73.11 H new ATOM 0 HA3 GLY A 24 -28.694 52.555 -30.667 1.00 73.11 H new ATOM 365 N GLY A 25 -30.129 54.672 -30.909 1.00 15.22 N ATOM 366 CA GLY A 25 -30.618 56.018 -31.150 1.00 73.34 C ATOM 367 C GLY A 25 -32.037 56.216 -30.657 1.00 14.23 C ATOM 368 O GLY A 25 -32.927 55.424 -30.968 1.00 73.02 O ATOM 0 H GLY A 25 -30.398 53.985 -31.613 1.00 15.22 H new ATOM 0 HA2 GLY A 25 -29.962 56.734 -30.655 1.00 73.34 H new ATOM 0 HA3 GLY A 25 -30.575 56.231 -32.218 1.00 73.34 H new ATOM 372 N VAL A 26 -32.251 57.276 -29.884 1.00 30.24 N ATOM 373 CA VAL A 26 -33.572 57.576 -29.346 1.00 12.23 C ATOM 374 C VAL A 26 -33.716 59.063 -29.039 1.00 43.21 C ATOM 375 O VAL A 26 -32.802 59.689 -28.500 1.00 11.10 O ATOM 376 CB VAL A 26 -33.851 56.771 -28.063 1.00 71.01 C ATOM 377 CG1 VAL A 26 -32.907 57.195 -26.949 1.00 25.43 C ATOM 378 CG2 VAL A 26 -35.301 56.935 -27.636 1.00 55.21 C ATOM 0 H VAL A 26 -31.526 57.941 -29.616 1.00 30.24 H new ATOM 0 HA VAL A 26 -34.296 57.293 -30.110 1.00 12.23 H new ATOM 0 HB VAL A 26 -33.675 55.716 -28.272 1.00 71.01 H new ATOM 0 HG11 VAL A 26 -33.120 56.615 -26.051 1.00 25.43 H new ATOM 0 HG12 VAL A 26 -31.877 57.019 -27.259 1.00 25.43 H new ATOM 0 HG13 VAL A 26 -33.047 58.255 -26.738 1.00 25.43 H new ATOM 0 HG21 VAL A 26 -35.480 56.359 -26.728 1.00 55.21 H new ATOM 0 HG22 VAL A 26 -35.507 57.988 -27.445 1.00 55.21 H new ATOM 0 HG23 VAL A 26 -35.957 56.575 -28.429 1.00 55.21 H new ATOM 388 N LEU A 27 -34.870 59.624 -29.387 1.00 24.21 N ATOM 389 CA LEU A 27 -35.135 61.038 -29.150 1.00 4.05 C ATOM 390 C LEU A 27 -36.304 61.217 -28.185 1.00 43.33 C ATOM 391 O LEU A 27 -37.197 60.374 -28.157 1.00 70.45 O ATOM 392 CB LEU A 27 -35.434 61.749 -30.470 1.00 44.41 C ATOM 393 CG LEU A 27 -36.533 61.130 -31.332 1.00 53.03 C ATOM 394 CD1 LEU A 27 -37.861 61.831 -31.090 1.00 62.22 C ATOM 395 CD2 LEU A 27 -36.156 61.194 -32.805 1.00 60.01 C ATOM 0 H LEU A 27 -35.636 59.121 -29.834 1.00 24.21 H new ATOM 0 HA LEU A 27 -34.246 61.480 -28.701 1.00 4.05 H new ATOM 0 HB2 LEU A 27 -35.711 62.780 -30.250 1.00 44.41 H new ATOM 0 HB3 LEU A 27 -34.516 61.784 -31.057 1.00 44.41 H new ATOM 0 HG LEU A 27 -36.641 60.083 -31.050 1.00 53.03 H new ATOM 0 HD11 LEU A 27 -38.631 61.376 -31.713 1.00 62.22 H new ATOM 0 HD12 LEU A 27 -38.138 61.733 -30.040 1.00 62.22 H new ATOM 0 HD13 LEU A 27 -37.766 62.887 -31.343 1.00 62.22 H new ATOM 0 HD21 LEU A 27 -36.951 60.749 -33.404 1.00 60.01 H new ATOM 0 HD22 LEU A 27 -36.019 62.234 -33.101 1.00 60.01 H new ATOM 0 HD23 LEU A 27 -35.228 60.645 -32.967 1.00 60.01 H new ATOM 407 N CYS A 28 -36.272 62.303 -27.426 1.00 14.31 N ATOM 408 CA CYS A 28 -37.334 62.580 -26.472 1.00 41.13 C ATOM 409 C CYS A 28 -38.673 62.499 -27.208 1.00 14.13 C ATOM 410 O CYS A 28 -38.847 62.971 -28.331 1.00 54.20 O ATOM 411 CB CYS A 28 -37.140 63.935 -25.788 1.00 21.12 C ATOM 412 SG CYS A 28 -36.992 63.705 -23.977 1.00 75.14 S ATOM 0 H CYS A 28 -35.529 63.001 -27.452 1.00 14.31 H new ATOM 0 HA CYS A 28 -37.313 61.838 -25.674 1.00 41.13 H new ATOM 0 HB2 CYS A 28 -36.246 64.423 -26.175 1.00 21.12 H new ATOM 0 HB3 CYS A 28 -37.982 64.589 -26.012 1.00 21.12 H new ATOM 0 HG CYS A 28 -35.844 64.163 -23.574 1.00 75.14 H new ATOM 417 N PRO A 29 -39.652 61.872 -26.536 1.00 64.21 N ATOM 418 CA PRO A 29 -41.001 61.700 -27.082 1.00 60.13 C ATOM 419 C PRO A 29 -41.767 63.016 -27.163 1.00 50.31 C ATOM 420 O PRO A 29 -42.918 63.049 -27.595 1.00 52.22 O ATOM 421 CB PRO A 29 -41.670 60.752 -26.082 1.00 44.22 C ATOM 422 CG PRO A 29 -40.933 60.969 -24.806 1.00 0.25 C ATOM 423 CD PRO A 29 -39.515 61.284 -25.193 1.00 13.22 C ATOM 0 HA PRO A 29 -40.982 61.320 -28.104 1.00 60.13 H new ATOM 0 HB2 PRO A 29 -42.730 60.978 -25.970 1.00 44.22 H new ATOM 0 HB3 PRO A 29 -41.598 59.715 -26.410 1.00 44.22 H new ATOM 0 HG2 PRO A 29 -41.373 61.788 -24.236 1.00 0.25 H new ATOM 0 HG3 PRO A 29 -40.977 60.082 -24.175 1.00 0.25 H new ATOM 0 HD2 PRO A 29 -39.053 61.981 -24.494 1.00 13.22 H new ATOM 0 HD3 PRO A 29 -38.894 60.388 -25.208 1.00 13.22 H new ATOM 431 N ARG A 30 -41.119 64.098 -26.746 1.00 4.22 N ATOM 432 CA ARG A 30 -41.739 65.417 -26.771 1.00 14.05 C ATOM 433 C ARG A 30 -41.513 66.099 -28.117 1.00 71.23 C ATOM 434 O ARG A 30 -40.387 66.206 -28.606 1.00 31.44 O ATOM 435 CB ARG A 30 -41.180 66.290 -25.645 1.00 20.23 C ATOM 436 CG ARG A 30 -41.669 65.887 -24.263 1.00 43.14 C ATOM 437 CD ARG A 30 -40.552 65.273 -23.433 1.00 3.41 C ATOM 438 NE ARG A 30 -41.017 64.138 -22.643 1.00 71.33 N ATOM 439 CZ ARG A 30 -41.575 64.257 -21.443 1.00 73.23 C ATOM 440 NH1 ARG A 30 -41.734 65.455 -20.898 1.00 53.33 N ATOM 441 NH2 ARG A 30 -41.974 63.175 -20.785 1.00 62.44 N ATOM 0 H ARG A 30 -40.164 64.087 -26.387 1.00 4.22 H new ATOM 0 HA ARG A 30 -42.811 65.288 -26.623 1.00 14.05 H new ATOM 0 HB2 ARG A 30 -40.091 66.241 -25.665 1.00 20.23 H new ATOM 0 HB3 ARG A 30 -41.456 67.328 -25.830 1.00 20.23 H new ATOM 0 HG2 ARG A 30 -42.068 66.761 -23.748 1.00 43.14 H new ATOM 0 HG3 ARG A 30 -42.487 65.173 -24.359 1.00 43.14 H new ATOM 0 HD2 ARG A 30 -39.746 64.950 -24.092 1.00 3.41 H new ATOM 0 HD3 ARG A 30 -40.136 66.030 -22.769 1.00 3.41 H new ATOM 0 HE ARG A 30 -40.908 63.202 -23.033 1.00 71.33 H new ATOM 0 HH11 ARG A 30 -41.428 66.288 -21.400 1.00 53.33 H new ATOM 0 HH12 ARG A 30 -42.163 65.543 -19.977 1.00 53.33 H new ATOM 0 HH21 ARG A 30 -41.852 62.252 -21.201 1.00 62.44 H new ATOM 0 HH22 ARG A 30 -42.402 63.267 -19.864 1.00 62.44 H new ATOM 455 N PRO A 31 -42.607 66.571 -28.733 1.00 1.45 N ATOM 456 CA PRO A 31 -42.554 67.250 -30.030 1.00 41.25 C ATOM 457 C PRO A 31 -41.893 68.622 -29.941 1.00 23.42 C ATOM 458 O PRO A 31 -41.963 69.418 -30.876 1.00 15.13 O ATOM 459 CB PRO A 31 -44.028 67.391 -30.418 1.00 3.32 C ATOM 460 CG PRO A 31 -44.763 67.381 -29.121 1.00 75.22 C ATOM 461 CD PRO A 31 -43.980 66.478 -28.209 1.00 31.53 C ATOM 0 HA PRO A 31 -41.959 66.695 -30.756 1.00 41.25 H new ATOM 0 HB2 PRO A 31 -44.206 68.316 -30.967 1.00 3.32 H new ATOM 0 HB3 PRO A 31 -44.348 66.571 -31.061 1.00 3.32 H new ATOM 0 HG2 PRO A 31 -44.836 68.386 -28.706 1.00 75.22 H new ATOM 0 HG3 PRO A 31 -45.781 67.015 -29.252 1.00 75.22 H new ATOM 0 HD2 PRO A 31 -44.037 66.807 -27.171 1.00 31.53 H new ATOM 0 HD3 PRO A 31 -44.353 65.454 -28.240 1.00 31.53 H new ATOM 469 N GLY A 32 -41.251 68.891 -28.808 1.00 1.23 N ATOM 470 CA GLY A 32 -40.587 70.167 -28.617 1.00 51.31 C ATOM 471 C GLY A 32 -39.148 70.011 -28.163 1.00 33.23 C ATOM 472 O GLY A 32 -38.281 70.723 -28.666 1.00 62.41 O ATOM 0 H GLY A 32 -41.179 68.248 -28.019 1.00 1.23 H new ATOM 0 HA2 GLY A 32 -40.611 70.729 -29.551 1.00 51.31 H new ATOM 0 HA3 GLY A 32 -41.136 70.752 -27.879 1.00 51.31 H new ATOM 476 N CYS A 33 -38.923 69.096 -27.232 1.00 30.21 N ATOM 477 CA CYS A 33 -37.582 68.862 -26.722 1.00 41.51 C ATOM 478 C CYS A 33 -36.724 68.311 -27.863 1.00 4.14 C ATOM 479 O CYS A 33 -35.719 68.896 -28.265 1.00 51.42 O ATOM 480 CB CYS A 33 -37.591 67.927 -25.511 1.00 14.51 C ATOM 481 SG CYS A 33 -35.967 67.105 -25.343 1.00 21.35 S ATOM 0 H CYS A 33 -39.646 68.508 -26.817 1.00 30.21 H new ATOM 0 HA CYS A 33 -37.156 69.801 -26.369 1.00 41.51 H new ATOM 0 HB2 CYS A 33 -37.817 68.492 -24.607 1.00 14.51 H new ATOM 0 HB3 CYS A 33 -38.376 67.179 -25.624 1.00 14.51 H new ATOM 0 HG CYS A 33 -35.795 66.732 -24.110 1.00 21.35 H new ATOM 486 N GLY A 34 -37.145 67.160 -28.377 1.00 20.25 N ATOM 487 CA GLY A 34 -36.424 66.525 -29.465 1.00 22.13 C ATOM 488 C GLY A 34 -34.936 66.426 -29.193 1.00 20.11 C ATOM 489 O GLY A 34 -34.121 66.886 -29.993 1.00 21.44 O ATOM 0 H GLY A 34 -37.973 66.655 -28.060 1.00 20.25 H new ATOM 0 HA2 GLY A 34 -36.827 65.526 -29.630 1.00 22.13 H new ATOM 0 HA3 GLY A 34 -36.586 67.090 -30.383 1.00 22.13 H new ATOM 493 N ALA A 35 -34.580 65.828 -28.061 1.00 74.32 N ATOM 494 CA ALA A 35 -33.180 65.670 -27.687 1.00 2.41 C ATOM 495 C ALA A 35 -32.410 64.897 -28.753 1.00 13.32 C ATOM 496 O ALA A 35 -31.370 65.350 -29.230 1.00 75.45 O ATOM 497 CB ALA A 35 -33.070 64.969 -26.340 1.00 64.25 C ATOM 0 H ALA A 35 -35.242 65.445 -27.387 1.00 74.32 H new ATOM 0 HA ALA A 35 -32.737 66.663 -27.605 1.00 2.41 H new ATOM 0 HB1 ALA A 35 -32.019 64.857 -26.073 1.00 64.25 H new ATOM 0 HB2 ALA A 35 -33.577 65.562 -25.579 1.00 64.25 H new ATOM 0 HB3 ALA A 35 -33.535 63.985 -26.403 1.00 64.25 H new ATOM 503 N GLY A 36 -32.928 63.730 -29.122 1.00 3.22 N ATOM 504 CA GLY A 36 -32.275 62.914 -30.128 1.00 73.13 C ATOM 505 C GLY A 36 -30.787 62.768 -29.879 1.00 74.05 C ATOM 506 O GLY A 36 -30.004 62.631 -30.821 1.00 11.35 O ATOM 0 H GLY A 36 -33.788 63.335 -28.742 1.00 3.22 H new ATOM 0 HA2 GLY A 36 -32.736 61.926 -30.146 1.00 73.13 H new ATOM 0 HA3 GLY A 36 -32.434 63.358 -31.111 1.00 73.13 H new ATOM 510 N LEU A 37 -30.394 62.799 -28.611 1.00 73.03 N ATOM 511 CA LEU A 37 -28.989 62.670 -28.243 1.00 31.33 C ATOM 512 C LEU A 37 -28.670 61.245 -27.801 1.00 30.23 C ATOM 513 O LEU A 37 -29.238 60.742 -26.830 1.00 50.33 O ATOM 514 CB LEU A 37 -28.644 63.653 -27.122 1.00 73.24 C ATOM 515 CG LEU A 37 -29.530 63.590 -25.878 1.00 20.42 C ATOM 516 CD1 LEU A 37 -28.872 62.745 -24.797 1.00 32.31 C ATOM 517 CD2 LEU A 37 -29.821 64.990 -25.359 1.00 55.55 C ATOM 0 H LEU A 37 -31.028 62.912 -27.820 1.00 73.03 H new ATOM 0 HA LEU A 37 -28.386 62.902 -29.121 1.00 31.33 H new ATOM 0 HB2 LEU A 37 -27.612 63.478 -26.818 1.00 73.24 H new ATOM 0 HB3 LEU A 37 -28.690 64.664 -27.526 1.00 73.24 H new ATOM 0 HG LEU A 37 -30.476 63.122 -26.152 1.00 20.42 H new ATOM 0 HD11 LEU A 37 -29.517 62.711 -23.919 1.00 32.31 H new ATOM 0 HD12 LEU A 37 -28.715 61.733 -25.171 1.00 32.31 H new ATOM 0 HD13 LEU A 37 -27.912 63.184 -24.526 1.00 32.31 H new ATOM 0 HD21 LEU A 37 -30.453 64.926 -24.473 1.00 55.55 H new ATOM 0 HD22 LEU A 37 -28.884 65.485 -25.101 1.00 55.55 H new ATOM 0 HD23 LEU A 37 -30.334 65.564 -26.130 1.00 55.55 H new ATOM 529 N LEU A 38 -27.756 60.600 -28.518 1.00 55.33 N ATOM 530 CA LEU A 38 -27.360 59.232 -28.200 1.00 63.14 C ATOM 531 C LEU A 38 -26.594 59.181 -26.880 1.00 53.44 C ATOM 532 O LEU A 38 -25.464 59.655 -26.772 1.00 22.03 O ATOM 533 CB LEU A 38 -26.498 58.655 -29.324 1.00 50.04 C ATOM 534 CG LEU A 38 -26.802 57.210 -29.727 1.00 5.41 C ATOM 535 CD1 LEU A 38 -27.549 57.171 -31.051 1.00 12.15 C ATOM 536 CD2 LEU A 38 -25.515 56.402 -29.816 1.00 12.43 C ATOM 0 H LEU A 38 -27.275 61.002 -29.323 1.00 55.33 H new ATOM 0 HA LEU A 38 -28.264 58.632 -28.099 1.00 63.14 H new ATOM 0 HB2 LEU A 38 -26.611 59.288 -30.204 1.00 50.04 H new ATOM 0 HB3 LEU A 38 -25.453 58.715 -29.021 1.00 50.04 H new ATOM 0 HG LEU A 38 -27.437 56.764 -28.962 1.00 5.41 H new ATOM 0 HD11 LEU A 38 -27.756 56.136 -31.321 1.00 12.15 H new ATOM 0 HD12 LEU A 38 -28.488 57.716 -30.955 1.00 12.15 H new ATOM 0 HD13 LEU A 38 -26.939 57.633 -31.827 1.00 12.15 H new ATOM 0 HD21 LEU A 38 -25.748 55.377 -30.104 1.00 12.43 H new ATOM 0 HD22 LEU A 38 -24.857 56.847 -30.562 1.00 12.43 H new ATOM 0 HD23 LEU A 38 -25.017 56.403 -28.846 1.00 12.43 H new ATOM 548 N PRO A 39 -27.225 58.589 -25.855 1.00 24.51 N ATOM 549 CA PRO A 39 -26.619 58.459 -24.525 1.00 53.13 C ATOM 550 C PRO A 39 -25.459 57.471 -24.510 1.00 53.32 C ATOM 551 O PRO A 39 -25.190 56.801 -25.506 1.00 61.44 O ATOM 552 CB PRO A 39 -27.772 57.943 -23.660 1.00 73.53 C ATOM 553 CG PRO A 39 -28.681 57.248 -24.616 1.00 71.32 C ATOM 554 CD PRO A 39 -28.573 58.001 -25.912 1.00 42.53 C ATOM 0 HA PRO A 39 -26.194 59.400 -24.177 1.00 53.13 H new ATOM 0 HB2 PRO A 39 -27.414 57.262 -22.888 1.00 73.53 H new ATOM 0 HB3 PRO A 39 -28.282 58.761 -23.152 1.00 73.53 H new ATOM 0 HG2 PRO A 39 -28.389 56.206 -24.745 1.00 71.32 H new ATOM 0 HG3 PRO A 39 -29.707 57.248 -24.249 1.00 71.32 H new ATOM 0 HD2 PRO A 39 -28.687 57.340 -26.771 1.00 42.53 H new ATOM 0 HD3 PRO A 39 -29.343 58.768 -25.996 1.00 42.53 H new ATOM 562 N GLU A 40 -24.774 57.388 -23.374 1.00 73.52 N ATOM 563 CA GLU A 40 -23.640 56.481 -23.231 1.00 35.44 C ATOM 564 C GLU A 40 -24.023 55.063 -23.645 1.00 4.11 C ATOM 565 O GLU A 40 -25.199 54.718 -23.758 1.00 43.30 O ATOM 566 CB GLU A 40 -23.136 56.484 -21.787 1.00 32.14 C ATOM 567 CG GLU A 40 -22.027 57.489 -21.532 1.00 1.12 C ATOM 568 CD GLU A 40 -20.810 57.251 -22.403 1.00 64.35 C ATOM 569 OE1 GLU A 40 -20.841 57.653 -23.586 1.00 22.02 O ATOM 570 OE2 GLU A 40 -19.828 56.662 -21.907 1.00 23.34 O ATOM 0 H GLU A 40 -24.984 57.937 -22.540 1.00 73.52 H new ATOM 0 HA GLU A 40 -22.843 56.830 -23.887 1.00 35.44 H new ATOM 0 HB2 GLU A 40 -23.971 56.700 -21.120 1.00 32.14 H new ATOM 0 HB3 GLU A 40 -22.776 55.487 -21.535 1.00 32.14 H new ATOM 0 HG2 GLU A 40 -22.406 58.495 -21.711 1.00 1.12 H new ATOM 0 HG3 GLU A 40 -21.733 57.441 -20.483 1.00 1.12 H new ATOM 577 N PRO A 41 -23.006 54.220 -23.879 1.00 31.14 N ATOM 578 CA PRO A 41 -23.209 52.827 -24.284 1.00 24.44 C ATOM 579 C PRO A 41 -23.785 51.974 -23.160 1.00 31.13 C ATOM 580 O PRO A 41 -23.830 50.747 -23.258 1.00 21.11 O ATOM 581 CB PRO A 41 -21.798 52.353 -24.646 1.00 11.01 C ATOM 582 CG PRO A 41 -20.891 53.229 -23.855 1.00 12.14 C ATOM 583 CD PRO A 41 -21.578 54.563 -23.764 1.00 65.14 C ATOM 0 HA PRO A 41 -23.925 52.741 -25.101 1.00 24.44 H new ATOM 0 HB2 PRO A 41 -21.656 51.303 -24.392 1.00 11.01 H new ATOM 0 HB3 PRO A 41 -21.610 52.450 -25.715 1.00 11.01 H new ATOM 0 HG2 PRO A 41 -20.714 52.813 -22.863 1.00 12.14 H new ATOM 0 HG3 PRO A 41 -19.919 53.323 -24.339 1.00 12.14 H new ATOM 0 HD2 PRO A 41 -21.360 55.064 -22.821 1.00 65.14 H new ATOM 0 HD3 PRO A 41 -21.260 55.234 -24.562 1.00 65.14 H new ATOM 591 N ASP A 42 -24.227 52.629 -22.092 1.00 5.41 N ATOM 592 CA ASP A 42 -24.803 51.932 -20.949 1.00 33.23 C ATOM 593 C ASP A 42 -26.079 52.621 -20.478 1.00 52.13 C ATOM 594 O ASP A 42 -26.062 53.793 -20.104 1.00 74.54 O ATOM 595 CB ASP A 42 -23.792 51.867 -19.802 1.00 45.42 C ATOM 596 CG ASP A 42 -22.367 51.700 -20.294 1.00 72.51 C ATOM 597 OD1 ASP A 42 -22.003 50.569 -20.680 1.00 1.41 O ATOM 598 OD2 ASP A 42 -21.619 52.698 -20.295 1.00 3.23 O ATOM 0 H ASP A 42 -24.197 53.644 -21.994 1.00 5.41 H new ATOM 0 HA ASP A 42 -25.053 50.918 -21.262 1.00 33.23 H new ATOM 0 HB2 ASP A 42 -23.863 52.777 -19.207 1.00 45.42 H new ATOM 0 HB3 ASP A 42 -24.046 51.036 -19.144 1.00 45.42 H new ATOM 603 N GLN A 43 -27.186 51.883 -20.502 1.00 25.21 N ATOM 604 CA GLN A 43 -28.473 52.424 -20.080 1.00 0.01 C ATOM 605 C GLN A 43 -28.497 52.659 -18.573 1.00 52.14 C ATOM 606 O GLN A 43 -29.404 53.305 -18.050 1.00 12.32 O ATOM 607 CB GLN A 43 -29.604 51.475 -20.479 1.00 13.20 C ATOM 608 CG GLN A 43 -29.706 50.245 -19.592 1.00 35.40 C ATOM 609 CD GLN A 43 -28.772 49.133 -20.026 1.00 42.40 C ATOM 610 OE1 GLN A 43 -28.539 48.932 -21.219 1.00 45.41 O ATOM 611 NE2 GLN A 43 -28.231 48.404 -19.058 1.00 25.10 N ATOM 0 H GLN A 43 -27.217 50.911 -20.809 1.00 25.21 H new ATOM 0 HA GLN A 43 -28.618 53.381 -20.580 1.00 0.01 H new ATOM 0 HB2 GLN A 43 -30.550 52.016 -20.446 1.00 13.20 H new ATOM 0 HB3 GLN A 43 -29.454 51.157 -21.511 1.00 13.20 H new ATOM 0 HG2 GLN A 43 -29.479 50.524 -18.563 1.00 35.40 H new ATOM 0 HG3 GLN A 43 -30.732 49.878 -19.604 1.00 35.40 H new ATOM 0 HE21 GLN A 43 -28.452 48.606 -18.083 1.00 25.10 H new ATOM 0 HE22 GLN A 43 -27.594 47.642 -19.289 1.00 25.10 H new ATOM 620 N ARG A 44 -27.493 52.130 -17.881 1.00 41.14 N ATOM 621 CA ARG A 44 -27.401 52.279 -16.433 1.00 54.55 C ATOM 622 C ARG A 44 -27.767 53.699 -16.010 1.00 50.45 C ATOM 623 O ARG A 44 -28.405 53.905 -14.978 1.00 0.40 O ATOM 624 CB ARG A 44 -25.988 51.942 -15.954 1.00 31.54 C ATOM 625 CG ARG A 44 -25.392 50.718 -16.631 1.00 31.21 C ATOM 626 CD ARG A 44 -24.897 49.702 -15.612 1.00 44.42 C ATOM 627 NE ARG A 44 -25.943 49.324 -14.666 1.00 31.24 N ATOM 628 CZ ARG A 44 -26.840 48.373 -14.902 1.00 41.45 C ATOM 629 NH1 ARG A 44 -26.817 47.708 -16.049 1.00 15.04 N ATOM 630 NH2 ARG A 44 -27.760 48.086 -13.991 1.00 24.41 N ATOM 0 H ARG A 44 -26.732 51.595 -18.299 1.00 41.14 H new ATOM 0 HA ARG A 44 -28.108 51.587 -15.975 1.00 54.55 H new ATOM 0 HB2 ARG A 44 -25.338 52.799 -16.134 1.00 31.54 H new ATOM 0 HB3 ARG A 44 -26.008 51.777 -14.877 1.00 31.54 H new ATOM 0 HG2 ARG A 44 -26.141 50.255 -17.273 1.00 31.21 H new ATOM 0 HG3 ARG A 44 -24.566 51.023 -17.273 1.00 31.21 H new ATOM 0 HD2 ARG A 44 -24.538 48.813 -16.131 1.00 44.42 H new ATOM 0 HD3 ARG A 44 -24.049 50.117 -15.068 1.00 44.42 H new ATOM 0 HE ARG A 44 -25.987 49.818 -13.774 1.00 31.24 H new ATOM 0 HH11 ARG A 44 -26.110 47.926 -16.751 1.00 15.04 H new ATOM 0 HH12 ARG A 44 -27.506 46.978 -16.229 1.00 15.04 H new ATOM 0 HH21 ARG A 44 -27.780 48.596 -13.108 1.00 24.41 H new ATOM 0 HH22 ARG A 44 -28.448 47.356 -14.174 1.00 24.41 H new ATOM 644 N LYS A 45 -27.358 54.675 -16.813 1.00 51.00 N ATOM 645 CA LYS A 45 -27.643 56.076 -16.523 1.00 61.43 C ATOM 646 C LYS A 45 -27.696 56.897 -17.808 1.00 45.14 C ATOM 647 O LYS A 45 -26.661 57.247 -18.376 1.00 33.41 O ATOM 648 CB LYS A 45 -26.581 56.649 -15.582 1.00 5.50 C ATOM 649 CG LYS A 45 -27.161 57.389 -14.390 1.00 53.53 C ATOM 650 CD LYS A 45 -27.261 58.882 -14.655 1.00 1.22 C ATOM 651 CE LYS A 45 -28.121 59.577 -13.611 1.00 70.13 C ATOM 652 NZ LYS A 45 -29.553 59.180 -13.718 1.00 42.12 N ATOM 0 H LYS A 45 -26.828 54.522 -17.671 1.00 51.00 H new ATOM 0 HA LYS A 45 -28.617 56.131 -16.037 1.00 61.43 H new ATOM 0 HB2 LYS A 45 -25.950 55.836 -15.223 1.00 5.50 H new ATOM 0 HB3 LYS A 45 -25.939 57.328 -16.143 1.00 5.50 H new ATOM 0 HG2 LYS A 45 -28.150 56.992 -14.160 1.00 53.53 H new ATOM 0 HG3 LYS A 45 -26.537 57.215 -13.514 1.00 53.53 H new ATOM 0 HD2 LYS A 45 -26.263 59.320 -14.656 1.00 1.22 H new ATOM 0 HD3 LYS A 45 -27.683 59.049 -15.646 1.00 1.22 H new ATOM 0 HE2 LYS A 45 -27.750 59.334 -12.615 1.00 70.13 H new ATOM 0 HE3 LYS A 45 -28.034 60.657 -13.729 1.00 70.13 H new ATOM 0 HZ1 LYS A 45 -30.156 60.016 -13.583 1.00 42.12 H new ATOM 0 HZ2 LYS A 45 -29.731 58.773 -14.658 1.00 42.12 H new ATOM 0 HZ3 LYS A 45 -29.773 58.473 -12.987 1.00 42.12 H new ATOM 666 N VAL A 46 -28.908 57.203 -18.259 1.00 70.34 N ATOM 667 CA VAL A 46 -29.096 57.986 -19.475 1.00 44.34 C ATOM 668 C VAL A 46 -29.841 59.284 -19.184 1.00 15.32 C ATOM 669 O VAL A 46 -30.998 59.268 -18.761 1.00 74.32 O ATOM 670 CB VAL A 46 -29.872 57.190 -20.540 1.00 42.13 C ATOM 671 CG1 VAL A 46 -30.631 58.131 -21.463 1.00 51.53 C ATOM 672 CG2 VAL A 46 -28.925 56.300 -21.335 1.00 50.04 C ATOM 0 H VAL A 46 -29.775 56.921 -17.801 1.00 70.34 H new ATOM 0 HA VAL A 46 -28.102 58.219 -19.858 1.00 44.34 H new ATOM 0 HB VAL A 46 -30.597 56.552 -20.035 1.00 42.13 H new ATOM 0 HG11 VAL A 46 -31.173 57.550 -22.209 1.00 51.53 H new ATOM 0 HG12 VAL A 46 -31.337 58.722 -20.880 1.00 51.53 H new ATOM 0 HG13 VAL A 46 -29.927 58.797 -21.963 1.00 51.53 H new ATOM 0 HG21 VAL A 46 -29.490 55.744 -22.083 1.00 50.04 H new ATOM 0 HG22 VAL A 46 -28.176 56.917 -21.831 1.00 50.04 H new ATOM 0 HG23 VAL A 46 -28.431 55.601 -20.661 1.00 50.04 H new ATOM 682 N THR A 47 -29.171 60.409 -19.412 1.00 63.44 N ATOM 683 CA THR A 47 -29.769 61.716 -19.175 1.00 13.22 C ATOM 684 C THR A 47 -30.155 62.391 -20.485 1.00 14.22 C ATOM 685 O THR A 47 -29.557 62.090 -21.516 1.00 53.20 O ATOM 686 CB THR A 47 -28.810 62.639 -18.399 1.00 22.24 C ATOM 687 OG1 THR A 47 -28.106 61.889 -17.403 1.00 60.44 O ATOM 688 CG2 THR A 47 -29.571 63.778 -17.737 1.00 74.05 C ATOM 0 H THR A 47 -28.213 60.441 -19.761 1.00 63.44 H new ATOM 0 HA THR A 47 -30.666 61.549 -18.578 1.00 13.22 H new ATOM 0 HB THR A 47 -28.097 63.062 -19.107 1.00 22.24 H new ATOM 0 HG1 THR A 47 -27.497 62.483 -16.916 1.00 60.44 H new ATOM 0 HG21 THR A 47 -28.873 64.416 -17.195 1.00 74.05 H new ATOM 0 HG22 THR A 47 -30.082 64.365 -18.500 1.00 74.05 H new ATOM 0 HG23 THR A 47 -30.304 63.370 -17.041 1.00 74.05 H new ATOM 696 N CYS A 48 -31.137 63.279 -20.418 1.00 62.03 N ATOM 697 CA CYS A 48 -31.589 63.985 -21.605 1.00 10.51 C ATOM 698 C CYS A 48 -30.723 65.233 -21.782 1.00 13.31 C ATOM 699 O CYS A 48 -30.718 65.881 -22.828 1.00 75.03 O ATOM 700 CB CYS A 48 -33.079 64.330 -21.526 1.00 25.24 C ATOM 701 SG CYS A 48 -33.607 65.178 -23.058 1.00 45.14 S ATOM 0 H CYS A 48 -31.632 63.525 -19.561 1.00 62.03 H new ATOM 0 HA CYS A 48 -31.478 63.341 -22.477 1.00 10.51 H new ATOM 0 HB2 CYS A 48 -33.664 63.421 -21.383 1.00 25.24 H new ATOM 0 HB3 CYS A 48 -33.267 64.969 -20.663 1.00 25.24 H new ATOM 0 HG CYS A 48 -34.695 65.851 -22.829 1.00 45.14 H new ATOM 706 N GLU A 49 -29.984 65.559 -20.725 1.00 74.03 N ATOM 707 CA GLU A 49 -29.107 66.723 -20.737 1.00 35.22 C ATOM 708 C GLU A 49 -28.049 66.596 -21.829 1.00 10.13 C ATOM 709 O GLU A 49 -27.946 65.564 -22.491 1.00 44.22 O ATOM 710 CB GLU A 49 -28.431 66.893 -19.374 1.00 61.10 C ATOM 711 CG GLU A 49 -29.383 67.321 -18.271 1.00 12.11 C ATOM 712 CD GLU A 49 -29.047 68.689 -17.710 1.00 11.31 C ATOM 713 OE1 GLU A 49 -28.932 69.645 -18.504 1.00 51.43 O ATOM 714 OE2 GLU A 49 -28.900 68.804 -16.475 1.00 23.04 O ATOM 0 H GLU A 49 -29.976 65.033 -19.851 1.00 74.03 H new ATOM 0 HA GLU A 49 -29.716 67.603 -20.946 1.00 35.22 H new ATOM 0 HB2 GLU A 49 -27.961 65.951 -19.091 1.00 61.10 H new ATOM 0 HB3 GLU A 49 -27.635 67.633 -19.462 1.00 61.10 H new ATOM 0 HG2 GLU A 49 -30.402 67.332 -18.659 1.00 12.11 H new ATOM 0 HG3 GLU A 49 -29.356 66.586 -17.467 1.00 12.11 H new ATOM 775 N GLY A 55 -32.201 69.157 -22.238 1.00 43.21 N ATOM 776 CA GLY A 55 -32.065 68.661 -20.881 1.00 60.31 C ATOM 777 C GLY A 55 -33.372 68.697 -20.117 1.00 13.44 C ATOM 778 O GLY A 55 -33.636 69.681 -19.426 1.00 33.31 O ATOM 0 HA2 GLY A 55 -31.691 67.637 -20.907 1.00 60.31 H new ATOM 0 HA3 GLY A 55 -31.322 69.258 -20.352 1.00 60.31 H new ATOM 782 N CYS A 56 -34.162 67.641 -20.248 1.00 64.31 N ATOM 783 CA CYS A 56 -35.440 67.570 -19.561 1.00 62.03 C ATOM 784 C CYS A 56 -35.176 67.573 -18.055 1.00 24.40 C ATOM 785 O CYS A 56 -35.862 68.228 -17.272 1.00 63.05 O ATOM 786 CB CYS A 56 -36.250 66.347 -19.997 1.00 1.50 C ATOM 787 SG CYS A 56 -36.796 66.544 -21.732 1.00 53.52 S ATOM 0 H CYS A 56 -33.941 66.827 -20.821 1.00 64.31 H new ATOM 0 HA CYS A 56 -36.046 68.437 -19.824 1.00 62.03 H new ATOM 0 HB2 CYS A 56 -35.645 65.446 -19.898 1.00 1.50 H new ATOM 0 HB3 CYS A 56 -37.116 66.223 -19.346 1.00 1.50 H new ATOM 0 HG CYS A 56 -36.779 65.388 -22.326 1.00 53.52 H new ATOM 792 N GLY A 57 -34.155 66.816 -17.662 1.00 24.32 N ATOM 793 CA GLY A 57 -33.795 66.727 -16.259 1.00 2.23 C ATOM 794 C GLY A 57 -34.208 65.408 -15.636 1.00 35.22 C ATOM 795 O GLY A 57 -34.021 65.193 -14.438 1.00 51.23 O ATOM 0 H GLY A 57 -33.572 66.263 -18.290 1.00 24.32 H new ATOM 0 HA2 GLY A 57 -32.717 66.852 -16.155 1.00 2.23 H new ATOM 0 HA3 GLY A 57 -34.265 67.546 -15.714 1.00 2.23 H new ATOM 799 N PHE A 58 -34.773 64.523 -16.450 1.00 62.05 N ATOM 800 CA PHE A 58 -35.217 63.218 -15.972 1.00 40.15 C ATOM 801 C PHE A 58 -34.600 62.096 -16.803 1.00 11.41 C ATOM 802 O PHE A 58 -35.039 61.824 -17.920 1.00 23.33 O ATOM 803 CB PHE A 58 -36.744 63.125 -16.022 1.00 51.25 C ATOM 804 CG PHE A 58 -37.289 61.876 -15.394 1.00 52.21 C ATOM 805 CD1 PHE A 58 -37.204 60.660 -16.053 1.00 0.14 C ATOM 806 CD2 PHE A 58 -37.888 61.916 -14.146 1.00 74.22 C ATOM 807 CE1 PHE A 58 -37.705 59.506 -15.478 1.00 24.34 C ATOM 808 CE2 PHE A 58 -38.391 60.767 -13.565 1.00 63.14 C ATOM 809 CZ PHE A 58 -38.299 59.561 -14.232 1.00 53.20 C ATOM 0 H PHE A 58 -34.935 64.685 -17.444 1.00 62.05 H new ATOM 0 HA PHE A 58 -34.887 63.105 -14.939 1.00 40.15 H new ATOM 0 HB2 PHE A 58 -37.170 63.992 -15.516 1.00 51.25 H new ATOM 0 HB3 PHE A 58 -37.069 63.171 -17.061 1.00 51.25 H new ATOM 0 HD1 PHE A 58 -36.741 60.613 -17.028 1.00 0.14 H new ATOM 0 HD2 PHE A 58 -37.963 62.856 -13.620 1.00 74.22 H new ATOM 0 HE1 PHE A 58 -37.632 58.564 -16.002 1.00 24.34 H new ATOM 0 HE2 PHE A 58 -38.855 60.812 -12.591 1.00 63.14 H new ATOM 0 HZ PHE A 58 -38.691 58.662 -13.780 1.00 53.20 H new ATOM 819 N ALA A 59 -33.581 61.449 -16.248 1.00 35.52 N ATOM 820 CA ALA A 59 -32.905 60.355 -16.935 1.00 51.50 C ATOM 821 C ALA A 59 -33.865 59.205 -17.212 1.00 21.23 C ATOM 822 O ALA A 59 -34.795 58.959 -16.442 1.00 63.34 O ATOM 823 CB ALA A 59 -31.719 59.871 -16.114 1.00 74.43 C ATOM 0 H ALA A 59 -33.205 61.663 -15.324 1.00 35.52 H new ATOM 0 HA ALA A 59 -32.542 60.728 -17.893 1.00 51.50 H new ATOM 0 HB1 ALA A 59 -31.223 59.054 -16.638 1.00 74.43 H new ATOM 0 HB2 ALA A 59 -31.016 60.691 -15.972 1.00 74.43 H new ATOM 0 HB3 ALA A 59 -32.068 59.520 -15.143 1.00 74.43 H new ATOM 829 N PHE A 60 -33.636 58.501 -18.316 1.00 5.41 N ATOM 830 CA PHE A 60 -34.481 57.376 -18.696 1.00 14.52 C ATOM 831 C PHE A 60 -33.640 56.142 -18.999 1.00 61.34 C ATOM 832 O PHE A 60 -32.415 56.206 -18.902 1.00 55.34 O ATOM 833 CB PHE A 60 -35.333 57.740 -19.915 1.00 62.11 C ATOM 834 CG PHE A 60 -34.523 58.169 -21.104 1.00 71.13 C ATOM 835 CD1 PHE A 60 -33.741 59.311 -21.051 1.00 2.31 C ATOM 836 CD2 PHE A 60 -34.544 57.430 -22.276 1.00 53.55 C ATOM 837 CE1 PHE A 60 -32.994 59.709 -22.145 1.00 34.12 C ATOM 838 CE2 PHE A 60 -33.800 57.823 -23.374 1.00 2.14 C ATOM 839 CZ PHE A 60 -33.024 58.964 -23.308 1.00 12.33 C ATOM 0 H PHE A 60 -32.871 58.691 -18.964 1.00 5.41 H new ATOM 0 HA PHE A 60 -35.138 57.148 -17.857 1.00 14.52 H new ATOM 0 HB2 PHE A 60 -35.943 56.880 -20.192 1.00 62.11 H new ATOM 0 HB3 PHE A 60 -36.018 58.543 -19.643 1.00 62.11 H new ATOM 0 HD1 PHE A 60 -33.714 59.898 -20.145 1.00 2.31 H new ATOM 0 HD2 PHE A 60 -35.148 56.537 -22.333 1.00 53.55 H new ATOM 0 HE1 PHE A 60 -32.388 60.601 -22.090 1.00 34.12 H new ATOM 0 HE2 PHE A 60 -33.826 57.238 -24.282 1.00 2.14 H new ATOM 0 HZ PHE A 60 -32.442 59.273 -24.164 1.00 12.33 H new ATOM 849 N CYS A 61 -34.306 55.053 -19.356 1.00 15.10 N ATOM 850 CA CYS A 61 -33.611 53.817 -19.668 1.00 24.13 C ATOM 851 C CYS A 61 -33.636 53.620 -21.185 1.00 40.11 C ATOM 852 O CYS A 61 -34.683 53.412 -21.798 1.00 41.23 O ATOM 853 CB CYS A 61 -34.217 52.623 -18.928 1.00 74.35 C ATOM 854 SG CYS A 61 -33.495 51.063 -19.558 1.00 10.51 S ATOM 0 H CYS A 61 -35.322 55.002 -19.436 1.00 15.10 H new ATOM 0 HA CYS A 61 -32.577 53.884 -19.328 1.00 24.13 H new ATOM 0 HB2 CYS A 61 -34.029 52.714 -17.858 1.00 74.35 H new ATOM 0 HB3 CYS A 61 -35.299 52.613 -19.062 1.00 74.35 H new ATOM 0 HG CYS A 61 -34.446 50.284 -19.980 1.00 10.51 H new ATOM 859 N ARG A 62 -32.451 53.692 -21.781 1.00 44.42 N ATOM 860 CA ARG A 62 -32.309 53.528 -23.223 1.00 11.45 C ATOM 861 C ARG A 62 -32.683 52.111 -23.648 1.00 13.44 C ATOM 862 O ARG A 62 -33.032 51.872 -24.803 1.00 61.31 O ATOM 863 CB ARG A 62 -30.874 53.838 -23.655 1.00 13.21 C ATOM 864 CG ARG A 62 -29.881 52.743 -23.304 1.00 60.34 C ATOM 865 CD ARG A 62 -28.781 52.632 -24.349 1.00 75.20 C ATOM 866 NE ARG A 62 -28.037 51.381 -24.230 1.00 52.22 N ATOM 867 CZ ARG A 62 -27.082 51.012 -25.076 1.00 24.33 C ATOM 868 NH1 ARG A 62 -26.756 51.793 -26.096 1.00 74.31 N ATOM 869 NH2 ARG A 62 -26.450 49.859 -24.902 1.00 21.44 N ATOM 0 H ARG A 62 -31.575 53.863 -21.288 1.00 44.42 H new ATOM 0 HA ARG A 62 -32.988 54.228 -23.711 1.00 11.45 H new ATOM 0 HB2 ARG A 62 -30.856 54.001 -24.733 1.00 13.21 H new ATOM 0 HB3 ARG A 62 -30.556 54.769 -23.186 1.00 13.21 H new ATOM 0 HG2 ARG A 62 -29.439 52.950 -22.329 1.00 60.34 H new ATOM 0 HG3 ARG A 62 -30.403 51.790 -23.221 1.00 60.34 H new ATOM 0 HD2 ARG A 62 -29.219 52.700 -25.345 1.00 75.20 H new ATOM 0 HD3 ARG A 62 -28.095 53.473 -24.244 1.00 75.20 H new ATOM 0 HE ARG A 62 -28.263 50.757 -23.455 1.00 52.22 H new ATOM 0 HH11 ARG A 62 -27.239 52.681 -26.233 1.00 74.31 H new ATOM 0 HH12 ARG A 62 -26.022 51.506 -26.744 1.00 74.31 H new ATOM 0 HH21 ARG A 62 -26.697 49.255 -24.118 1.00 21.44 H new ATOM 0 HH22 ARG A 62 -25.717 49.576 -25.552 1.00 21.44 H new ATOM 883 N GLU A 63 -32.608 51.177 -22.706 1.00 24.51 N ATOM 884 CA GLU A 63 -32.937 49.783 -22.984 1.00 11.42 C ATOM 885 C GLU A 63 -34.411 49.637 -23.355 1.00 3.32 C ATOM 886 O GLU A 63 -34.723 48.941 -24.319 1.00 54.32 O ATOM 887 CB GLU A 63 -32.615 48.908 -21.771 1.00 33.20 C ATOM 888 CG GLU A 63 -31.784 47.681 -22.111 1.00 13.32 C ATOM 889 CD GLU A 63 -32.251 46.993 -23.378 1.00 5.13 C ATOM 890 OE1 GLU A 63 -31.817 47.409 -24.473 1.00 14.54 O ATOM 891 OE2 GLU A 63 -33.048 46.037 -23.275 1.00 12.52 O ATOM 0 H GLU A 63 -32.323 51.359 -21.744 1.00 24.51 H new ATOM 0 HA GLU A 63 -32.333 49.454 -23.829 1.00 11.42 H new ATOM 0 HB2 GLU A 63 -32.080 49.506 -21.033 1.00 33.20 H new ATOM 0 HB3 GLU A 63 -33.548 48.588 -21.306 1.00 33.20 H new ATOM 0 HG2 GLU A 63 -30.740 47.974 -22.225 1.00 13.32 H new ATOM 0 HG3 GLU A 63 -31.829 46.975 -21.281 1.00 13.32 H new ATOM 898 N CYS A 64 -35.273 50.288 -22.586 1.00 71.35 N ATOM 899 CA CYS A 64 -36.701 50.221 -22.844 1.00 71.42 C ATOM 900 C CYS A 64 -37.185 51.619 -23.233 1.00 41.02 C ATOM 901 O CYS A 64 -38.379 51.876 -23.394 1.00 3.25 O ATOM 902 CB CYS A 64 -37.467 49.666 -21.641 1.00 3.25 C ATOM 903 SG CYS A 64 -37.009 50.587 -20.128 1.00 3.33 S ATOM 0 H CYS A 64 -35.010 50.863 -21.786 1.00 71.35 H new ATOM 0 HA CYS A 64 -36.893 49.530 -23.665 1.00 71.42 H new ATOM 0 HB2 CYS A 64 -38.540 49.746 -21.814 1.00 3.25 H new ATOM 0 HB3 CYS A 64 -37.243 48.607 -21.514 1.00 3.25 H new ATOM 0 HG CYS A 64 -37.092 49.798 -19.098 1.00 3.33 H new ATOM 908 N LYS A 65 -36.225 52.524 -23.384 1.00 4.25 N ATOM 909 CA LYS A 65 -36.523 53.903 -23.753 1.00 65.53 C ATOM 910 C LYS A 65 -37.719 54.431 -22.969 1.00 0.31 C ATOM 911 O LYS A 65 -38.483 55.256 -23.467 1.00 1.13 O ATOM 912 CB LYS A 65 -36.800 53.999 -25.256 1.00 14.30 C ATOM 913 CG LYS A 65 -37.532 52.793 -25.818 1.00 41.23 C ATOM 914 CD LYS A 65 -37.674 52.881 -27.328 1.00 23.40 C ATOM 915 CE LYS A 65 -39.132 52.995 -27.747 1.00 23.15 C ATOM 916 NZ LYS A 65 -39.640 51.727 -28.337 1.00 72.24 N ATOM 0 H LYS A 65 -35.232 52.327 -23.256 1.00 4.25 H new ATOM 0 HA LYS A 65 -35.655 54.515 -23.509 1.00 65.53 H new ATOM 0 HB2 LYS A 65 -37.389 54.895 -25.452 1.00 14.30 H new ATOM 0 HB3 LYS A 65 -35.854 54.118 -25.784 1.00 14.30 H new ATOM 0 HG2 LYS A 65 -36.992 51.883 -25.555 1.00 41.23 H new ATOM 0 HG3 LYS A 65 -38.520 52.721 -25.362 1.00 41.23 H new ATOM 0 HD2 LYS A 65 -37.120 53.745 -27.697 1.00 23.40 H new ATOM 0 HD3 LYS A 65 -37.230 51.998 -27.788 1.00 23.40 H new ATOM 0 HE2 LYS A 65 -39.739 53.262 -26.882 1.00 23.15 H new ATOM 0 HE3 LYS A 65 -39.239 53.802 -28.472 1.00 23.15 H new ATOM 0 HZ1 LYS A 65 -40.637 51.846 -28.610 1.00 72.24 H new ATOM 0 HZ2 LYS A 65 -39.078 51.485 -29.178 1.00 72.24 H new ATOM 0 HZ3 LYS A 65 -39.561 50.962 -27.637 1.00 72.24 H new ATOM 930 N GLU A 66 -37.872 53.951 -21.739 1.00 0.12 N ATOM 931 CA GLU A 66 -38.975 54.376 -20.886 1.00 70.14 C ATOM 932 C GLU A 66 -38.456 55.038 -19.612 1.00 64.24 C ATOM 933 O GLU A 66 -37.248 55.121 -19.393 1.00 35.21 O ATOM 934 CB GLU A 66 -39.862 53.181 -20.528 1.00 54.51 C ATOM 935 CG GLU A 66 -40.844 52.802 -21.624 1.00 23.12 C ATOM 936 CD GLU A 66 -42.275 53.166 -21.280 1.00 32.33 C ATOM 937 OE1 GLU A 66 -42.577 53.301 -20.075 1.00 74.12 O ATOM 938 OE2 GLU A 66 -43.091 53.316 -22.212 1.00 50.43 O ATOM 0 H GLU A 66 -37.246 53.268 -21.311 1.00 0.12 H new ATOM 0 HA GLU A 66 -39.566 55.106 -21.438 1.00 70.14 H new ATOM 0 HB2 GLU A 66 -39.228 52.322 -20.307 1.00 54.51 H new ATOM 0 HB3 GLU A 66 -40.417 53.411 -19.618 1.00 54.51 H new ATOM 0 HG2 GLU A 66 -40.559 53.302 -22.550 1.00 23.12 H new ATOM 0 HG3 GLU A 66 -40.781 51.729 -21.808 1.00 23.12 H new ATOM 945 N ALA A 67 -39.378 55.505 -18.777 1.00 63.25 N ATOM 946 CA ALA A 67 -39.014 56.158 -17.526 1.00 32.52 C ATOM 947 C ALA A 67 -38.058 55.291 -16.714 1.00 32.14 C ATOM 948 O ALA A 67 -38.291 54.095 -16.530 1.00 5.32 O ATOM 949 CB ALA A 67 -40.260 56.476 -16.715 1.00 21.13 C ATOM 0 H ALA A 67 -40.382 55.443 -18.944 1.00 63.25 H new ATOM 0 HA ALA A 67 -38.503 57.091 -17.766 1.00 32.52 H new ATOM 0 HB1 ALA A 67 -39.973 56.963 -15.783 1.00 21.13 H new ATOM 0 HB2 ALA A 67 -40.907 57.140 -17.288 1.00 21.13 H new ATOM 0 HB3 ALA A 67 -40.794 55.553 -16.492 1.00 21.13 H new ATOM 955 N TYR A 68 -36.982 55.900 -16.228 1.00 2.20 N ATOM 956 CA TYR A 68 -35.989 55.182 -15.437 1.00 33.10 C ATOM 957 C TYR A 68 -36.650 54.428 -14.287 1.00 3.34 C ATOM 958 O TYR A 68 -37.334 55.021 -13.452 1.00 15.51 O ATOM 959 CB TYR A 68 -34.943 56.155 -14.889 1.00 70.25 C ATOM 960 CG TYR A 68 -33.660 55.482 -14.455 1.00 52.23 C ATOM 961 CD1 TYR A 68 -33.557 54.878 -13.209 1.00 30.30 C ATOM 962 CD2 TYR A 68 -32.551 55.452 -15.292 1.00 72.15 C ATOM 963 CE1 TYR A 68 -32.387 54.262 -12.808 1.00 11.53 C ATOM 964 CE2 TYR A 68 -31.377 54.837 -14.900 1.00 14.14 C ATOM 965 CZ TYR A 68 -31.300 54.245 -13.657 1.00 11.22 C ATOM 966 OH TYR A 68 -30.132 53.633 -13.261 1.00 14.24 O ATOM 0 H TYR A 68 -36.775 56.889 -16.368 1.00 2.20 H new ATOM 0 HA TYR A 68 -35.498 54.458 -16.087 1.00 33.10 H new ATOM 0 HB2 TYR A 68 -34.714 56.897 -15.653 1.00 70.25 H new ATOM 0 HB3 TYR A 68 -35.367 56.692 -14.040 1.00 70.25 H new ATOM 0 HD1 TYR A 68 -34.406 54.890 -12.542 1.00 30.30 H new ATOM 0 HD2 TYR A 68 -32.608 55.917 -16.265 1.00 72.15 H new ATOM 0 HE1 TYR A 68 -32.324 53.797 -11.835 1.00 11.53 H new ATOM 0 HE2 TYR A 68 -30.525 54.820 -15.563 1.00 14.14 H new ATOM 0 HH TYR A 68 -29.368 54.086 -13.675 1.00 14.24 H new ATOM 976 N HIS A 69 -36.439 53.116 -14.249 1.00 53.22 N ATOM 977 CA HIS A 69 -37.013 52.280 -13.201 1.00 64.33 C ATOM 978 C HIS A 69 -35.938 51.826 -12.220 1.00 22.54 C ATOM 979 O HIS A 69 -34.804 51.548 -12.611 1.00 73.13 O ATOM 980 CB HIS A 69 -37.709 51.063 -13.814 1.00 23.13 C ATOM 981 CG HIS A 69 -37.035 50.547 -15.047 1.00 22.53 C ATOM 982 ND1 HIS A 69 -35.726 50.518 -15.396 1.00 13.33 N flip ATOM 983 CD2 HIS A 69 -37.721 49.976 -16.098 1.00 21.13 C flip ATOM 984 CE1 HIS A 69 -35.649 49.935 -16.637 1.00 34.31 C flip ATOM 985 NE2 HIS A 69 -36.866 49.617 -17.037 1.00 23.51 N flip ATOM 0 H HIS A 69 -35.875 52.609 -14.931 1.00 53.22 H new ATOM 0 HA HIS A 69 -37.748 52.874 -12.658 1.00 64.33 H new ATOM 0 HB2 HIS A 69 -37.750 50.266 -13.072 1.00 23.13 H new ATOM 0 HB3 HIS A 69 -38.739 51.327 -14.056 1.00 23.13 H new ATOM 0 HD1 HIS A 69 -34.944 50.865 -14.841 1.00 13.33 H new ATOM 0 HD2 HIS A 69 -38.792 49.843 -16.145 1.00 21.13 H new ATOM 0 HE1 HIS A 69 -34.740 49.764 -17.195 1.00 34.31 H new ATOM 993 N GLU A 70 -36.301 51.752 -10.943 1.00 61.13 N ATOM 994 CA GLU A 70 -35.366 51.332 -9.906 1.00 63.42 C ATOM 995 C GLU A 70 -35.263 49.810 -9.849 1.00 53.35 C ATOM 996 O GLU A 70 -34.794 49.245 -8.862 1.00 20.51 O ATOM 997 CB GLU A 70 -35.801 51.876 -8.544 1.00 54.04 C ATOM 998 CG GLU A 70 -35.483 53.348 -8.346 1.00 64.31 C ATOM 999 CD GLU A 70 -36.720 54.182 -8.080 1.00 42.54 C ATOM 1000 OE1 GLU A 70 -37.143 54.261 -6.907 1.00 41.03 O ATOM 1001 OE2 GLU A 70 -37.266 54.757 -9.046 1.00 43.41 O ATOM 0 H GLU A 70 -37.236 51.977 -10.602 1.00 61.13 H new ATOM 0 HA GLU A 70 -34.384 51.736 -10.154 1.00 63.42 H new ATOM 0 HB2 GLU A 70 -36.874 51.726 -8.429 1.00 54.04 H new ATOM 0 HB3 GLU A 70 -35.312 51.299 -7.759 1.00 54.04 H new ATOM 0 HG2 GLU A 70 -34.790 53.457 -7.512 1.00 64.31 H new ATOM 0 HG3 GLU A 70 -34.977 53.729 -9.233 1.00 64.31 H new ATOM 1008 N GLY A 71 -35.705 49.153 -10.918 1.00 13.35 N ATOM 1009 CA GLY A 71 -35.655 47.703 -10.969 1.00 12.11 C ATOM 1010 C GLY A 71 -34.950 47.191 -12.209 1.00 74.00 C ATOM 1011 O GLY A 71 -33.726 47.072 -12.228 1.00 0.41 O ATOM 0 H GLY A 71 -36.096 49.598 -11.748 1.00 13.35 H new ATOM 0 HA2 GLY A 71 -35.143 47.329 -10.083 1.00 12.11 H new ATOM 0 HA3 GLY A 71 -36.670 47.306 -10.942 1.00 12.11 H new ATOM 1015 N GLU A 72 -35.724 46.885 -13.245 1.00 5.15 N ATOM 1016 CA GLU A 72 -35.163 46.380 -14.493 1.00 15.42 C ATOM 1017 C GLU A 72 -36.250 46.227 -15.554 1.00 70.21 C ATOM 1018 O GLU A 72 -37.409 46.012 -15.202 1.00 75.02 O ATOM 1019 CB GLU A 72 -34.469 45.037 -14.260 1.00 5.32 C ATOM 1020 CG GLU A 72 -33.150 44.896 -15.003 1.00 52.24 C ATOM 1021 CD GLU A 72 -32.134 44.074 -14.235 1.00 64.33 C ATOM 1022 OE1 GLU A 72 -32.402 42.880 -13.990 1.00 34.33 O ATOM 1023 OE2 GLU A 72 -31.070 44.625 -13.882 1.00 12.32 O ATOM 0 H GLU A 72 -36.740 46.978 -13.245 1.00 5.15 H new ATOM 0 HA GLU A 72 -34.429 47.102 -14.851 1.00 15.42 H new ATOM 0 HB2 GLU A 72 -34.290 44.910 -13.192 1.00 5.32 H new ATOM 0 HB3 GLU A 72 -35.138 44.234 -14.569 1.00 5.32 H new ATOM 0 HG2 GLU A 72 -33.331 44.431 -15.972 1.00 52.24 H new ATOM 0 HG3 GLU A 72 -32.739 45.887 -15.197 1.00 52.24 H new ATOM 1030 N CYS A 73 -35.856 46.336 -16.814 1.00 44.35 N ATOM 1031 CA CYS A 73 -36.803 46.209 -17.909 1.00 12.43 C ATOM 1032 C CYS A 73 -37.664 44.969 -17.655 1.00 42.45 C ATOM 1033 O CYS A 73 -38.885 45.038 -17.525 1.00 60.24 O ATOM 1034 CB CYS A 73 -36.096 46.146 -19.263 1.00 54.54 C ATOM 1035 SG CYS A 73 -34.886 47.513 -19.402 1.00 20.02 S ATOM 0 H CYS A 73 -34.893 46.511 -17.101 1.00 44.35 H new ATOM 0 HA CYS A 73 -37.441 47.092 -17.948 1.00 12.43 H new ATOM 0 HB2 CYS A 73 -35.589 45.188 -19.373 1.00 54.54 H new ATOM 0 HB3 CYS A 73 -36.828 46.214 -20.068 1.00 54.54 H new ATOM 0 HG CYS A 73 -35.511 48.620 -19.675 1.00 20.02 H new