USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 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 -122:sc= -0.0995 USER MOD Set 1.2: A 64 CYS SG : rot -165:sc= 1.22 USER MOD Set 1.3: A 69 HIS :FLIP no HE2:sc= 1.12 F(o=-7!,f=1.2) USER MOD Set 1.4: A 73 CYS SG : rot -89:sc= -1.09 USER MOD Set 2.1: A 28 CYS SG : rot 140:sc= 0.923 USER MOD Set 2.2: A 33 CYS SG : rot -135:sc= 0.204 USER MOD Set 2.3: A 48 CYS SG : rot -27:sc= -3.03! USER MOD Set 2.4: A 56 CYS SG : rot 159:sc= -0.914 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -1.86 K(o=-1.9,f=-5.6!) USER MOD Single : A 45 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0858) 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 49:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 341 N MET A 23 -33.719 50.655 -29.328 1.00 63.44 N ATOM 342 CA MET A 23 -33.214 51.688 -28.431 1.00 51.24 C ATOM 343 C MET A 23 -32.401 52.725 -29.199 1.00 74.42 C ATOM 344 O MET A 23 -32.509 53.925 -28.946 1.00 23.11 O ATOM 345 CB MET A 23 -32.353 51.062 -27.332 1.00 1.45 C ATOM 346 CG MET A 23 -31.134 50.324 -27.861 1.00 1.23 C ATOM 347 SD MET A 23 -29.735 51.421 -28.159 1.00 22.22 S ATOM 348 CE MET A 23 -28.803 50.464 -29.353 1.00 1.50 C ATOM 0 HA MET A 23 -34.069 52.187 -27.974 1.00 51.24 H new ATOM 0 HB2 MET A 23 -32.025 51.845 -26.648 1.00 1.45 H new ATOM 0 HB3 MET A 23 -32.964 50.369 -26.753 1.00 1.45 H new ATOM 0 HG2 MET A 23 -30.842 49.554 -27.147 1.00 1.23 H new ATOM 0 HG3 MET A 23 -31.396 49.815 -28.789 1.00 1.23 H new ATOM 0 HE1 MET A 23 -27.904 51.012 -29.637 1.00 1.50 H new ATOM 0 HE2 MET A 23 -28.521 49.508 -28.912 1.00 1.50 H new ATOM 0 HE3 MET A 23 -29.416 50.289 -30.237 1.00 1.50 H new ATOM 358 N GLY A 24 -31.589 52.255 -30.142 1.00 51.40 N ATOM 359 CA GLY A 24 -30.770 53.156 -30.932 1.00 41.01 C ATOM 360 C GLY A 24 -31.495 54.440 -31.284 1.00 54.40 C ATOM 361 O GLY A 24 -32.492 54.420 -32.005 1.00 51.14 O ATOM 0 H GLY A 24 -31.484 51.267 -30.373 1.00 51.40 H new ATOM 0 HA2 GLY A 24 -29.861 53.395 -30.379 1.00 41.01 H new ATOM 0 HA3 GLY A 24 -30.462 52.653 -31.849 1.00 41.01 H new ATOM 365 N GLY A 25 -30.996 55.560 -30.774 1.00 4.54 N ATOM 366 CA GLY A 25 -31.615 56.844 -31.047 1.00 71.30 C ATOM 367 C GLY A 25 -32.842 57.089 -30.191 1.00 74.04 C ATOM 368 O GLY A 25 -33.939 57.297 -30.710 1.00 74.51 O ATOM 0 H GLY A 25 -30.172 55.602 -30.175 1.00 4.54 H new ATOM 0 HA2 GLY A 25 -30.889 57.638 -30.872 1.00 71.30 H new ATOM 0 HA3 GLY A 25 -31.894 56.893 -32.100 1.00 71.30 H new ATOM 372 N VAL A 26 -32.659 57.064 -28.875 1.00 64.13 N ATOM 373 CA VAL A 26 -33.760 57.285 -27.945 1.00 5.11 C ATOM 374 C VAL A 26 -34.348 58.681 -28.113 1.00 33.41 C ATOM 375 O VAL A 26 -33.782 59.667 -27.640 1.00 62.22 O ATOM 376 CB VAL A 26 -33.305 57.103 -26.485 1.00 55.40 C ATOM 377 CG1 VAL A 26 -32.933 55.653 -26.217 1.00 30.21 C ATOM 378 CG2 VAL A 26 -32.139 58.029 -26.172 1.00 30.54 C ATOM 0 H VAL A 26 -31.758 56.893 -28.428 1.00 64.13 H new ATOM 0 HA VAL A 26 -34.524 56.542 -28.175 1.00 5.11 H new ATOM 0 HB VAL A 26 -34.135 57.366 -25.829 1.00 55.40 H new ATOM 0 HG11 VAL A 26 -32.614 55.545 -25.180 1.00 30.21 H new ATOM 0 HG12 VAL A 26 -33.798 55.016 -26.399 1.00 30.21 H new ATOM 0 HG13 VAL A 26 -32.119 55.358 -26.879 1.00 30.21 H new ATOM 0 HG21 VAL A 26 -31.830 57.888 -25.136 1.00 30.54 H new ATOM 0 HG22 VAL A 26 -31.304 57.800 -26.834 1.00 30.54 H new ATOM 0 HG23 VAL A 26 -32.446 59.064 -26.321 1.00 30.54 H new ATOM 388 N LEU A 27 -35.490 58.757 -28.789 1.00 4.11 N ATOM 389 CA LEU A 27 -36.158 60.034 -29.018 1.00 71.11 C ATOM 390 C LEU A 27 -36.983 60.443 -27.803 1.00 51.04 C ATOM 391 O LEU A 27 -37.893 59.710 -27.418 1.00 50.33 O ATOM 392 CB LEU A 27 -37.056 59.947 -30.253 1.00 34.44 C ATOM 393 CG LEU A 27 -36.650 60.818 -31.442 1.00 21.40 C ATOM 394 CD1 LEU A 27 -37.012 62.273 -31.186 1.00 61.20 C ATOM 395 CD2 LEU A 27 -35.160 60.677 -31.722 1.00 2.43 C ATOM 0 H LEU A 27 -35.972 57.951 -29.187 1.00 4.11 H new ATOM 0 HA LEU A 27 -35.392 60.792 -29.185 1.00 71.11 H new ATOM 0 HB2 LEU A 27 -37.086 58.909 -30.583 1.00 34.44 H new ATOM 0 HB3 LEU A 27 -38.070 60.218 -29.960 1.00 34.44 H new ATOM 0 HG LEU A 27 -37.198 60.479 -32.321 1.00 21.40 H new ATOM 0 HD11 LEU A 27 -36.716 62.878 -32.043 1.00 61.20 H new ATOM 0 HD12 LEU A 27 -38.088 62.359 -31.036 1.00 61.20 H new ATOM 0 HD13 LEU A 27 -36.492 62.626 -30.295 1.00 61.20 H new ATOM 0 HD21 LEU A 27 -34.888 61.304 -32.571 1.00 2.43 H new ATOM 0 HD22 LEU A 27 -34.594 60.990 -30.845 1.00 2.43 H new ATOM 0 HD23 LEU A 27 -34.930 59.636 -31.951 1.00 2.43 H new ATOM 407 N CYS A 28 -36.656 61.594 -27.234 1.00 30.11 N ATOM 408 CA CYS A 28 -37.375 62.086 -26.071 1.00 45.30 C ATOM 409 C CYS A 28 -38.845 62.258 -26.454 1.00 71.14 C ATOM 410 O CYS A 28 -39.215 62.986 -27.375 1.00 5.34 O ATOM 411 CB CYS A 28 -36.767 63.386 -25.539 1.00 75.13 C ATOM 412 SG CYS A 28 -36.975 63.475 -23.723 1.00 55.22 S ATOM 0 H CYS A 28 -35.902 62.200 -27.557 1.00 30.11 H new ATOM 0 HA CYS A 28 -37.295 61.365 -25.257 1.00 45.30 H new ATOM 0 HB2 CYS A 28 -35.709 63.434 -25.795 1.00 75.13 H new ATOM 0 HB3 CYS A 28 -37.248 64.242 -26.011 1.00 75.13 H new ATOM 0 HG CYS A 28 -35.897 63.965 -23.186 1.00 55.22 H new ATOM 417 N PRO A 29 -39.711 61.555 -25.709 1.00 74.41 N ATOM 418 CA PRO A 29 -41.160 61.595 -25.928 1.00 21.13 C ATOM 419 C PRO A 29 -41.768 62.939 -25.541 1.00 33.11 C ATOM 420 O PRO A 29 -42.953 63.183 -25.769 1.00 12.14 O ATOM 421 CB PRO A 29 -41.688 60.485 -25.015 1.00 21.13 C ATOM 422 CG PRO A 29 -40.661 60.357 -23.943 1.00 51.42 C ATOM 423 CD PRO A 29 -39.343 60.666 -24.594 1.00 22.40 C ATOM 0 HA PRO A 29 -41.417 61.459 -26.978 1.00 21.13 H new ATOM 0 HB2 PRO A 29 -42.663 60.743 -24.601 1.00 21.13 H new ATOM 0 HB3 PRO A 29 -41.811 59.549 -25.560 1.00 21.13 H new ATOM 0 HG2 PRO A 29 -40.863 61.048 -23.124 1.00 51.42 H new ATOM 0 HG3 PRO A 29 -40.661 59.352 -23.520 1.00 51.42 H new ATOM 0 HD2 PRO A 29 -38.658 61.154 -23.901 1.00 22.40 H new ATOM 0 HD3 PRO A 29 -38.848 59.762 -24.948 1.00 22.40 H new ATOM 431 N ARG A 30 -40.950 63.807 -24.955 1.00 33.40 N ATOM 432 CA ARG A 30 -41.408 65.125 -24.537 1.00 4.40 C ATOM 433 C ARG A 30 -41.791 65.977 -25.744 1.00 40.22 C ATOM 434 O ARG A 30 -41.079 66.032 -26.747 1.00 24.32 O ATOM 435 CB ARG A 30 -40.321 65.832 -23.725 1.00 43.11 C ATOM 436 CG ARG A 30 -39.999 65.144 -22.408 1.00 54.54 C ATOM 437 CD ARG A 30 -41.095 65.375 -21.378 1.00 63.34 C ATOM 438 NE ARG A 30 -40.568 65.922 -20.131 1.00 50.22 N ATOM 439 CZ ARG A 30 -41.296 66.630 -19.274 1.00 51.12 C ATOM 440 NH1 ARG A 30 -42.574 66.874 -19.528 1.00 13.14 N ATOM 441 NH2 ARG A 30 -40.744 67.094 -18.160 1.00 11.31 N ATOM 0 H ARG A 30 -39.966 63.620 -24.759 1.00 33.40 H new ATOM 0 HA ARG A 30 -42.292 64.993 -23.912 1.00 4.40 H new ATOM 0 HB2 ARG A 30 -39.413 65.893 -24.325 1.00 43.11 H new ATOM 0 HB3 ARG A 30 -40.638 66.855 -23.523 1.00 43.11 H new ATOM 0 HG2 ARG A 30 -39.875 64.074 -22.576 1.00 54.54 H new ATOM 0 HG3 ARG A 30 -39.051 65.518 -22.023 1.00 54.54 H new ATOM 0 HD2 ARG A 30 -41.839 66.058 -21.788 1.00 63.34 H new ATOM 0 HD3 ARG A 30 -41.605 64.433 -21.174 1.00 63.34 H new ATOM 0 HE ARG A 30 -39.588 65.751 -19.906 1.00 50.22 H new ATOM 0 HH11 ARG A 30 -43.001 66.518 -20.383 1.00 13.14 H new ATOM 0 HH12 ARG A 30 -43.130 67.418 -18.868 1.00 13.14 H new ATOM 0 HH21 ARG A 30 -39.761 66.907 -17.962 1.00 11.31 H new ATOM 0 HH22 ARG A 30 -41.303 67.638 -17.502 1.00 11.31 H new ATOM 455 N PRO A 31 -42.944 66.657 -25.646 1.00 23.31 N ATOM 456 CA PRO A 31 -43.446 67.517 -26.721 1.00 52.33 C ATOM 457 C PRO A 31 -42.605 68.777 -26.898 1.00 33.40 C ATOM 458 O PRO A 31 -42.628 69.674 -26.057 1.00 13.51 O ATOM 459 CB PRO A 31 -44.859 67.881 -26.251 1.00 73.25 C ATOM 460 CG PRO A 31 -44.810 67.753 -24.769 1.00 63.32 C ATOM 461 CD PRO A 31 -43.841 66.638 -24.480 1.00 54.52 C ATOM 0 HA PRO A 31 -43.417 67.018 -27.689 1.00 52.33 H new ATOM 0 HB2 PRO A 31 -45.128 68.894 -26.552 1.00 73.25 H new ATOM 0 HB3 PRO A 31 -45.604 67.212 -26.682 1.00 73.25 H new ATOM 0 HG2 PRO A 31 -44.482 68.684 -24.308 1.00 63.32 H new ATOM 0 HG3 PRO A 31 -45.797 67.527 -24.364 1.00 63.32 H new ATOM 0 HD2 PRO A 31 -43.297 66.809 -23.551 1.00 54.52 H new ATOM 0 HD3 PRO A 31 -44.350 65.679 -24.380 1.00 54.52 H new ATOM 469 N GLY A 32 -41.861 68.835 -28.000 1.00 12.50 N ATOM 470 CA GLY A 32 -41.023 69.990 -28.266 1.00 35.01 C ATOM 471 C GLY A 32 -39.551 69.697 -28.058 1.00 63.44 C ATOM 472 O GLY A 32 -38.721 70.262 -28.769 1.00 10.12 O ATOM 0 H GLY A 32 -41.824 68.105 -28.711 1.00 12.50 H new ATOM 0 HA2 GLY A 32 -41.183 70.323 -29.292 1.00 35.01 H new ATOM 0 HA3 GLY A 32 -41.323 70.811 -27.614 1.00 35.01 H new ATOM 476 N CYS A 33 -39.253 68.831 -27.100 1.00 20.41 N ATOM 477 CA CYS A 33 -37.873 68.478 -26.813 1.00 22.25 C ATOM 478 C CYS A 33 -37.429 67.414 -27.818 1.00 75.34 C ATOM 479 O CYS A 33 -37.894 66.274 -27.810 1.00 32.34 O ATOM 480 CB CYS A 33 -37.698 68.006 -25.368 1.00 12.21 C ATOM 481 SG CYS A 33 -36.344 66.779 -25.270 1.00 13.02 S ATOM 0 H CYS A 33 -39.944 68.364 -26.513 1.00 20.41 H new ATOM 0 HA CYS A 33 -37.241 69.360 -26.917 1.00 22.25 H new ATOM 0 HB2 CYS A 33 -37.476 68.856 -24.723 1.00 12.21 H new ATOM 0 HB3 CYS A 33 -38.627 67.565 -25.006 1.00 12.21 H new ATOM 0 HG CYS A 33 -36.718 65.778 -24.530 1.00 13.02 H new ATOM 486 N GLY A 34 -36.513 67.814 -28.694 1.00 45.31 N ATOM 487 CA GLY A 34 -36.005 66.905 -29.704 1.00 30.21 C ATOM 488 C GLY A 34 -34.621 66.381 -29.369 1.00 43.31 C ATOM 489 O GLY A 34 -33.750 66.314 -30.235 1.00 43.44 O ATOM 0 H GLY A 34 -36.113 68.752 -28.722 1.00 45.31 H new ATOM 0 HA2 GLY A 34 -36.692 66.066 -29.812 1.00 30.21 H new ATOM 0 HA3 GLY A 34 -35.974 67.416 -30.666 1.00 30.21 H new ATOM 493 N ALA A 35 -34.420 66.010 -28.109 1.00 41.11 N ATOM 494 CA ALA A 35 -33.133 65.490 -27.662 1.00 1.43 C ATOM 495 C ALA A 35 -32.448 64.697 -28.770 1.00 64.02 C ATOM 496 O ALA A 35 -31.382 65.079 -29.252 1.00 23.43 O ATOM 497 CB ALA A 35 -33.316 64.624 -26.425 1.00 1.02 C ATOM 0 H ALA A 35 -35.131 66.060 -27.380 1.00 41.11 H new ATOM 0 HA ALA A 35 -32.494 66.336 -27.408 1.00 1.43 H new ATOM 0 HB1 ALA A 35 -32.348 64.242 -26.102 1.00 1.02 H new ATOM 0 HB2 ALA A 35 -33.756 65.220 -25.626 1.00 1.02 H new ATOM 0 HB3 ALA A 35 -33.975 63.788 -26.660 1.00 1.02 H new ATOM 503 N GLY A 36 -33.067 63.591 -29.168 1.00 74.34 N ATOM 504 CA GLY A 36 -32.500 62.761 -30.216 1.00 33.41 C ATOM 505 C GLY A 36 -31.013 62.529 -30.032 1.00 71.01 C ATOM 506 O GLY A 36 -30.279 62.356 -31.006 1.00 32.25 O ATOM 0 H GLY A 36 -33.950 63.254 -28.785 1.00 74.34 H new ATOM 0 HA2 GLY A 36 -33.015 61.800 -30.233 1.00 33.41 H new ATOM 0 HA3 GLY A 36 -32.674 63.233 -31.183 1.00 33.41 H new ATOM 510 N LEU A 37 -30.567 62.526 -28.781 1.00 1.03 N ATOM 511 CA LEU A 37 -29.156 62.316 -28.472 1.00 12.31 C ATOM 512 C LEU A 37 -28.871 60.841 -28.210 1.00 51.52 C ATOM 513 O LEU A 37 -29.689 60.134 -27.621 1.00 13.43 O ATOM 514 CB LEU A 37 -28.752 63.150 -27.255 1.00 72.21 C ATOM 515 CG LEU A 37 -29.584 62.939 -25.989 1.00 72.10 C ATOM 516 CD1 LEU A 37 -28.963 61.860 -25.114 1.00 45.03 C ATOM 517 CD2 LEU A 37 -29.719 64.243 -25.217 1.00 14.03 C ATOM 0 H LEU A 37 -31.161 62.666 -27.964 1.00 1.03 H new ATOM 0 HA LEU A 37 -28.568 62.633 -29.333 1.00 12.31 H new ATOM 0 HB2 LEU A 37 -27.710 62.933 -27.021 1.00 72.21 H new ATOM 0 HB3 LEU A 37 -28.804 64.204 -27.528 1.00 72.21 H new ATOM 0 HG LEU A 37 -30.580 62.609 -26.283 1.00 72.10 H new ATOM 0 HD11 LEU A 37 -29.569 61.724 -24.218 1.00 45.03 H new ATOM 0 HD12 LEU A 37 -28.920 60.922 -25.668 1.00 45.03 H new ATOM 0 HD13 LEU A 37 -27.955 62.159 -24.828 1.00 45.03 H new ATOM 0 HD21 LEU A 37 -30.314 64.074 -24.319 1.00 14.03 H new ATOM 0 HD22 LEU A 37 -28.730 64.603 -24.934 1.00 14.03 H new ATOM 0 HD23 LEU A 37 -30.210 64.987 -25.843 1.00 14.03 H new ATOM 529 N LEU A 38 -27.705 60.383 -28.652 1.00 14.05 N ATOM 530 CA LEU A 38 -27.309 58.991 -28.464 1.00 2.34 C ATOM 531 C LEU A 38 -26.725 58.774 -27.073 1.00 22.15 C ATOM 532 O LEU A 38 -25.656 59.284 -26.735 1.00 10.31 O ATOM 533 CB LEU A 38 -26.288 58.583 -29.528 1.00 12.00 C ATOM 534 CG LEU A 38 -26.395 57.147 -30.044 1.00 41.42 C ATOM 535 CD1 LEU A 38 -27.646 56.976 -30.891 1.00 22.52 C ATOM 536 CD2 LEU A 38 -25.155 56.773 -30.840 1.00 43.13 C ATOM 0 H LEU A 38 -27.017 60.955 -29.143 1.00 14.05 H new ATOM 0 HA LEU A 38 -28.198 58.369 -28.565 1.00 2.34 H new ATOM 0 HB2 LEU A 38 -26.386 59.261 -30.376 1.00 12.00 H new ATOM 0 HB3 LEU A 38 -25.288 58.727 -29.118 1.00 12.00 H new ATOM 0 HG LEU A 38 -26.467 56.478 -29.187 1.00 41.42 H new ATOM 0 HD11 LEU A 38 -27.705 55.948 -31.249 1.00 22.52 H new ATOM 0 HD12 LEU A 38 -28.526 57.202 -30.289 1.00 22.52 H new ATOM 0 HD13 LEU A 38 -27.605 57.655 -31.742 1.00 22.52 H new ATOM 0 HD21 LEU A 38 -25.249 55.748 -31.199 1.00 43.13 H new ATOM 0 HD22 LEU A 38 -25.051 57.447 -31.690 1.00 43.13 H new ATOM 0 HD23 LEU A 38 -24.275 56.855 -30.202 1.00 43.13 H new ATOM 548 N PRO A 39 -27.439 57.998 -26.244 1.00 43.45 N ATOM 549 CA PRO A 39 -27.009 57.694 -24.876 1.00 23.22 C ATOM 550 C PRO A 39 -25.791 56.777 -24.841 1.00 30.11 C ATOM 551 O PRO A 39 -25.500 56.081 -25.813 1.00 2.22 O ATOM 552 CB PRO A 39 -28.226 56.990 -24.270 1.00 71.21 C ATOM 553 CG PRO A 39 -28.946 56.406 -25.437 1.00 31.31 C ATOM 554 CD PRO A 39 -28.722 57.356 -26.579 1.00 43.52 C ATOM 0 HA PRO A 39 -26.705 58.591 -24.336 1.00 23.22 H new ATOM 0 HB2 PRO A 39 -27.925 56.217 -23.563 1.00 71.21 H new ATOM 0 HB3 PRO A 39 -28.858 57.691 -23.725 1.00 71.21 H new ATOM 0 HG2 PRO A 39 -28.564 55.413 -25.674 1.00 31.31 H new ATOM 0 HG3 PRO A 39 -30.009 56.296 -25.224 1.00 31.31 H new ATOM 0 HD2 PRO A 39 -28.672 56.832 -27.533 1.00 43.52 H new ATOM 0 HD3 PRO A 39 -29.528 58.086 -26.658 1.00 43.52 H new ATOM 562 N GLU A 40 -25.084 56.783 -23.716 1.00 20.03 N ATOM 563 CA GLU A 40 -23.897 55.951 -23.556 1.00 70.32 C ATOM 564 C GLU A 40 -24.235 54.476 -23.752 1.00 1.34 C ATOM 565 O GLU A 40 -25.401 54.083 -23.807 1.00 64.42 O ATOM 566 CB GLU A 40 -23.278 56.165 -22.173 1.00 4.12 C ATOM 567 CG GLU A 40 -21.995 56.977 -22.200 1.00 5.44 C ATOM 568 CD GLU A 40 -21.200 56.857 -20.914 1.00 32.55 C ATOM 569 OE1 GLU A 40 -21.793 56.471 -19.885 1.00 14.31 O ATOM 570 OE2 GLU A 40 -19.985 57.145 -20.935 1.00 54.31 O ATOM 0 H GLU A 40 -25.312 57.354 -22.902 1.00 20.03 H new ATOM 0 HA GLU A 40 -23.175 56.244 -24.318 1.00 70.32 H new ATOM 0 HB2 GLU A 40 -24.003 56.668 -21.534 1.00 4.12 H new ATOM 0 HB3 GLU A 40 -23.074 55.194 -21.721 1.00 4.12 H new ATOM 0 HG2 GLU A 40 -21.378 56.647 -23.036 1.00 5.44 H new ATOM 0 HG3 GLU A 40 -22.237 58.025 -22.377 1.00 5.44 H new ATOM 577 N PRO A 41 -23.193 53.639 -23.858 1.00 4.43 N ATOM 578 CA PRO A 41 -23.352 52.194 -24.048 1.00 53.34 C ATOM 579 C PRO A 41 -23.906 51.504 -22.806 1.00 21.15 C ATOM 580 O PRO A 41 -24.007 50.278 -22.757 1.00 51.45 O ATOM 581 CB PRO A 41 -21.929 51.714 -24.337 1.00 11.02 C ATOM 582 CG PRO A 41 -21.049 52.727 -23.690 1.00 61.34 C ATOM 583 CD PRO A 41 -21.776 54.039 -23.800 1.00 35.41 C ATOM 0 HA PRO A 41 -24.062 51.963 -24.842 1.00 53.34 H new ATOM 0 HB2 PRO A 41 -21.756 50.719 -23.927 1.00 11.02 H new ATOM 0 HB3 PRO A 41 -21.742 51.654 -25.409 1.00 11.02 H new ATOM 0 HG2 PRO A 41 -20.861 52.471 -22.647 1.00 61.34 H new ATOM 0 HG3 PRO A 41 -20.080 52.775 -24.186 1.00 61.34 H new ATOM 0 HD2 PRO A 41 -21.575 54.683 -22.944 1.00 35.41 H new ATOM 0 HD3 PRO A 41 -21.477 54.591 -24.691 1.00 35.41 H new ATOM 591 N ASP A 42 -24.263 52.299 -21.802 1.00 70.23 N ATOM 592 CA ASP A 42 -24.807 51.764 -20.559 1.00 3.24 C ATOM 593 C ASP A 42 -26.064 52.522 -20.146 1.00 44.41 C ATOM 594 O ASP A 42 -26.039 53.742 -19.985 1.00 52.02 O ATOM 595 CB ASP A 42 -23.762 51.839 -19.446 1.00 22.20 C ATOM 596 CG ASP A 42 -23.743 50.592 -18.584 1.00 32.22 C ATOM 597 OD1 ASP A 42 -24.680 50.415 -17.776 1.00 64.05 O ATOM 598 OD2 ASP A 42 -22.793 49.794 -18.716 1.00 34.40 O ATOM 0 H ASP A 42 -24.185 53.316 -21.825 1.00 70.23 H new ATOM 0 HA ASP A 42 -25.073 50.720 -20.727 1.00 3.24 H new ATOM 0 HB2 ASP A 42 -22.776 51.987 -19.887 1.00 22.20 H new ATOM 0 HB3 ASP A 42 -23.965 52.707 -18.819 1.00 22.20 H new ATOM 603 N GLN A 43 -27.162 51.792 -19.977 1.00 22.12 N ATOM 604 CA GLN A 43 -28.428 52.397 -19.584 1.00 71.12 C ATOM 605 C GLN A 43 -28.474 52.638 -18.079 1.00 73.43 C ATOM 606 O GLN A 43 -29.540 52.867 -17.509 1.00 40.30 O ATOM 607 CB GLN A 43 -29.596 51.503 -20.005 1.00 53.40 C ATOM 608 CG GLN A 43 -29.727 50.240 -19.168 1.00 53.35 C ATOM 609 CD GLN A 43 -28.753 49.157 -19.591 1.00 1.33 C ATOM 610 OE1 GLN A 43 -28.344 49.092 -20.750 1.00 42.32 O ATOM 611 NE2 GLN A 43 -28.377 48.300 -18.649 1.00 1.45 N ATOM 0 H GLN A 43 -27.200 50.781 -20.106 1.00 22.12 H new ATOM 0 HA GLN A 43 -28.514 53.359 -20.089 1.00 71.12 H new ATOM 0 HB2 GLN A 43 -30.523 52.073 -19.935 1.00 53.40 H new ATOM 0 HB3 GLN A 43 -29.471 51.224 -21.051 1.00 53.40 H new ATOM 0 HG2 GLN A 43 -29.560 50.485 -18.119 1.00 53.35 H new ATOM 0 HG3 GLN A 43 -30.745 49.859 -19.248 1.00 53.35 H new ATOM 0 HE21 GLN A 43 -28.742 48.392 -17.701 1.00 1.45 H new ATOM 0 HE22 GLN A 43 -27.723 47.550 -18.874 1.00 1.45 H new ATOM 620 N ARG A 44 -27.310 52.584 -17.441 1.00 24.24 N ATOM 621 CA ARG A 44 -27.216 52.794 -16.001 1.00 31.12 C ATOM 622 C ARG A 44 -27.590 54.228 -15.636 1.00 63.34 C ATOM 623 O ARG A 44 -28.171 54.480 -14.580 1.00 63.23 O ATOM 624 CB ARG A 44 -25.802 52.482 -15.509 1.00 64.33 C ATOM 625 CG ARG A 44 -24.910 53.710 -15.399 1.00 13.25 C ATOM 626 CD ARG A 44 -24.314 54.087 -16.745 1.00 5.40 C ATOM 627 NE ARG A 44 -23.703 55.415 -16.720 1.00 73.12 N ATOM 628 CZ ARG A 44 -22.438 55.635 -16.380 1.00 34.13 C ATOM 629 NH1 ARG A 44 -21.654 54.623 -16.039 1.00 60.32 N ATOM 630 NH2 ARG A 44 -21.956 56.872 -16.382 1.00 70.42 N ATOM 0 H ARG A 44 -26.418 52.396 -17.899 1.00 24.24 H new ATOM 0 HA ARG A 44 -27.919 52.118 -15.514 1.00 31.12 H new ATOM 0 HB2 ARG A 44 -25.864 52.000 -14.533 1.00 64.33 H new ATOM 0 HB3 ARG A 44 -25.339 51.767 -16.189 1.00 64.33 H new ATOM 0 HG2 ARG A 44 -25.488 54.547 -15.008 1.00 13.25 H new ATOM 0 HG3 ARG A 44 -24.108 53.516 -14.686 1.00 13.25 H new ATOM 0 HD2 ARG A 44 -23.565 53.348 -17.030 1.00 5.40 H new ATOM 0 HD3 ARG A 44 -25.093 54.060 -17.507 1.00 5.40 H new ATOM 0 HE ARG A 44 -24.279 56.216 -16.978 1.00 73.12 H new ATOM 0 HH11 ARG A 44 -22.021 53.671 -16.037 1.00 60.32 H new ATOM 0 HH12 ARG A 44 -20.683 54.795 -15.778 1.00 60.32 H new ATOM 0 HH21 ARG A 44 -22.557 57.653 -16.645 1.00 70.42 H new ATOM 0 HH22 ARG A 44 -20.985 57.041 -16.121 1.00 70.42 H new ATOM 644 N LYS A 45 -27.251 55.164 -16.516 1.00 22.31 N ATOM 645 CA LYS A 45 -27.550 56.572 -16.289 1.00 1.30 C ATOM 646 C LYS A 45 -27.568 57.345 -17.604 1.00 33.20 C ATOM 647 O LYS A 45 -26.521 57.677 -18.155 1.00 63.24 O ATOM 648 CB LYS A 45 -26.519 57.187 -15.340 1.00 5.34 C ATOM 649 CG LYS A 45 -27.076 58.307 -14.478 1.00 65.22 C ATOM 650 CD LYS A 45 -26.073 59.437 -14.313 1.00 54.12 C ATOM 651 CE LYS A 45 -26.112 60.392 -15.497 1.00 75.44 C ATOM 652 NZ LYS A 45 -24.906 60.254 -16.360 1.00 62.44 N ATOM 0 H LYS A 45 -26.768 54.972 -17.394 1.00 22.31 H new ATOM 0 HA LYS A 45 -28.539 56.638 -15.835 1.00 1.30 H new ATOM 0 HB2 LYS A 45 -26.122 56.405 -14.693 1.00 5.34 H new ATOM 0 HB3 LYS A 45 -25.683 57.571 -15.925 1.00 5.34 H new ATOM 0 HG2 LYS A 45 -27.990 58.694 -14.929 1.00 65.22 H new ATOM 0 HG3 LYS A 45 -27.346 57.913 -13.498 1.00 65.22 H new ATOM 0 HD2 LYS A 45 -26.287 59.984 -13.395 1.00 54.12 H new ATOM 0 HD3 LYS A 45 -25.070 59.023 -14.211 1.00 54.12 H new ATOM 0 HE2 LYS A 45 -27.007 60.200 -16.089 1.00 75.44 H new ATOM 0 HE3 LYS A 45 -26.184 61.417 -15.134 1.00 75.44 H new ATOM 0 HZ1 LYS A 45 -24.858 61.056 -17.020 1.00 62.44 H new ATOM 0 HZ2 LYS A 45 -24.053 60.243 -15.765 1.00 62.44 H new ATOM 0 HZ3 LYS A 45 -24.964 59.366 -16.898 1.00 62.44 H new ATOM 666 N VAL A 46 -28.769 57.626 -18.101 1.00 62.23 N ATOM 667 CA VAL A 46 -28.924 58.361 -19.351 1.00 3.20 C ATOM 668 C VAL A 46 -29.646 59.686 -19.124 1.00 62.34 C ATOM 669 O VAL A 46 -30.793 59.713 -18.680 1.00 34.15 O ATOM 670 CB VAL A 46 -29.704 57.538 -20.394 1.00 15.03 C ATOM 671 CG1 VAL A 46 -30.441 58.456 -21.357 1.00 33.15 C ATOM 672 CG2 VAL A 46 -28.765 56.606 -21.146 1.00 73.11 C ATOM 0 H VAL A 46 -29.647 57.356 -17.658 1.00 62.23 H new ATOM 0 HA VAL A 46 -27.920 58.556 -19.729 1.00 3.20 H new ATOM 0 HB VAL A 46 -30.443 56.930 -19.873 1.00 15.03 H new ATOM 0 HG11 VAL A 46 -30.986 57.856 -22.086 1.00 33.15 H new ATOM 0 HG12 VAL A 46 -31.143 59.078 -20.802 1.00 33.15 H new ATOM 0 HG13 VAL A 46 -29.723 59.092 -21.875 1.00 33.15 H new ATOM 0 HG21 VAL A 46 -29.332 56.032 -21.879 1.00 73.11 H new ATOM 0 HG22 VAL A 46 -28.002 57.193 -21.657 1.00 73.11 H new ATOM 0 HG23 VAL A 46 -28.288 55.924 -20.442 1.00 73.11 H new ATOM 682 N THR A 47 -28.964 60.784 -19.434 1.00 3.41 N ATOM 683 CA THR A 47 -29.538 62.114 -19.262 1.00 33.42 C ATOM 684 C THR A 47 -29.973 62.701 -20.600 1.00 24.50 C ATOM 685 O THR A 47 -29.387 62.359 -21.626 1.00 32.15 O ATOM 686 CB THR A 47 -28.539 63.076 -18.593 1.00 62.33 C ATOM 687 OG1 THR A 47 -27.625 62.339 -17.773 1.00 13.50 O ATOM 688 CG2 THR A 47 -29.267 64.109 -17.747 1.00 11.32 C ATOM 0 H THR A 47 -28.014 60.779 -19.805 1.00 3.41 H new ATOM 0 HA THR A 47 -30.409 62.001 -18.616 1.00 33.42 H new ATOM 0 HB THR A 47 -27.987 63.595 -19.376 1.00 62.33 H new ATOM 0 HG1 THR A 47 -26.992 62.957 -17.352 1.00 13.50 H new ATOM 0 HG21 THR A 47 -28.541 64.777 -17.284 1.00 11.32 H new ATOM 0 HG22 THR A 47 -29.941 64.687 -18.379 1.00 11.32 H new ATOM 0 HG23 THR A 47 -29.841 63.604 -16.970 1.00 11.32 H new ATOM 696 N CYS A 48 -30.979 63.561 -20.562 1.00 52.13 N ATOM 697 CA CYS A 48 -31.478 64.185 -21.777 1.00 24.32 C ATOM 698 C CYS A 48 -30.777 65.535 -21.946 1.00 61.11 C ATOM 699 O CYS A 48 -30.821 66.164 -23.002 1.00 63.32 O ATOM 700 CB CYS A 48 -33.000 64.330 -21.755 1.00 10.13 C ATOM 701 SG CYS A 48 -33.576 65.122 -23.302 1.00 23.34 S ATOM 0 H CYS A 48 -31.463 63.841 -19.709 1.00 52.13 H new ATOM 0 HA CYS A 48 -31.253 63.550 -22.634 1.00 24.32 H new ATOM 0 HB2 CYS A 48 -33.465 63.351 -21.643 1.00 10.13 H new ATOM 0 HB3 CYS A 48 -33.304 64.928 -20.896 1.00 10.13 H new ATOM 0 HG CYS A 48 -32.632 65.877 -23.781 1.00 23.34 H new ATOM 706 N GLU A 49 -30.126 65.968 -20.871 1.00 63.13 N ATOM 707 CA GLU A 49 -29.410 67.239 -20.874 1.00 32.43 C ATOM 708 C GLU A 49 -27.911 67.018 -21.068 1.00 33.21 C ATOM 709 O GLU A 49 -27.244 67.790 -21.753 1.00 24.14 O ATOM 710 CB GLU A 49 -29.660 67.994 -19.566 1.00 21.45 C ATOM 711 CG GLU A 49 -28.738 67.570 -18.435 1.00 10.34 C ATOM 712 CD GLU A 49 -29.235 68.027 -17.076 1.00 1.30 C ATOM 713 OE1 GLU A 49 -30.118 67.352 -16.509 1.00 70.02 O ATOM 714 OE2 GLU A 49 -28.740 69.063 -16.581 1.00 35.33 O ATOM 0 H GLU A 49 -30.079 65.459 -19.988 1.00 63.13 H new ATOM 0 HA GLU A 49 -29.783 67.835 -21.706 1.00 32.43 H new ATOM 0 HB2 GLU A 49 -29.537 69.062 -19.743 1.00 21.45 H new ATOM 0 HB3 GLU A 49 -30.694 67.839 -19.258 1.00 21.45 H new ATOM 0 HG2 GLU A 49 -28.642 66.484 -18.437 1.00 10.34 H new ATOM 0 HG3 GLU A 49 -27.743 67.978 -18.610 1.00 10.34 H new ATOM 775 N GLY A 55 -32.088 69.544 -22.214 1.00 21.02 N ATOM 776 CA GLY A 55 -32.063 68.936 -20.897 1.00 30.21 C ATOM 777 C GLY A 55 -33.433 68.900 -20.249 1.00 15.40 C ATOM 778 O GLY A 55 -33.980 69.959 -19.945 1.00 3.42 O ATOM 0 HA2 GLY A 55 -31.675 67.920 -20.976 1.00 30.21 H new ATOM 0 HA3 GLY A 55 -31.376 69.490 -20.257 1.00 30.21 H new ATOM 782 N CYS A 56 -33.962 67.701 -20.054 1.00 4.42 N ATOM 783 CA CYS A 56 -35.271 67.550 -19.442 1.00 63.32 C ATOM 784 C CYS A 56 -35.106 67.652 -17.924 1.00 40.45 C ATOM 785 O CYS A 56 -35.861 68.333 -17.232 1.00 12.35 O ATOM 786 CB CYS A 56 -35.941 66.239 -19.856 1.00 62.43 C ATOM 787 SG CYS A 56 -36.675 66.411 -21.524 1.00 32.34 S ATOM 0 H CYS A 56 -33.507 66.824 -20.309 1.00 4.42 H new ATOM 0 HA CYS A 56 -35.931 68.345 -19.789 1.00 63.32 H new ATOM 0 HB2 CYS A 56 -35.210 65.431 -19.853 1.00 62.43 H new ATOM 0 HB3 CYS A 56 -36.714 65.973 -19.135 1.00 62.43 H new ATOM 0 HG CYS A 56 -36.833 65.234 -22.052 1.00 32.34 H new ATOM 792 N GLY A 57 -34.094 66.953 -17.420 1.00 2.10 N ATOM 793 CA GLY A 57 -33.825 66.961 -15.994 1.00 74.03 C ATOM 794 C GLY A 57 -34.135 65.630 -15.338 1.00 72.11 C ATOM 795 O GLY A 57 -33.947 65.465 -14.134 1.00 24.44 O ATOM 0 H GLY A 57 -33.456 66.381 -17.973 1.00 2.10 H new ATOM 0 HA2 GLY A 57 -32.777 67.210 -15.826 1.00 74.03 H new ATOM 0 HA3 GLY A 57 -34.418 67.743 -15.520 1.00 74.03 H new ATOM 799 N PHE A 58 -34.612 64.678 -16.133 1.00 14.41 N ATOM 800 CA PHE A 58 -34.952 63.355 -15.621 1.00 33.21 C ATOM 801 C PHE A 58 -34.412 62.263 -16.539 1.00 31.14 C ATOM 802 O PHE A 58 -34.973 61.995 -17.601 1.00 61.10 O ATOM 803 CB PHE A 58 -36.470 63.214 -15.481 1.00 70.40 C ATOM 804 CG PHE A 58 -36.894 61.925 -14.838 1.00 30.12 C ATOM 805 CD1 PHE A 58 -36.879 60.739 -15.553 1.00 51.02 C ATOM 806 CD2 PHE A 58 -37.310 61.899 -13.515 1.00 31.21 C ATOM 807 CE1 PHE A 58 -37.269 59.551 -14.964 1.00 51.40 C ATOM 808 CE2 PHE A 58 -37.700 60.715 -12.920 1.00 32.02 C ATOM 809 CZ PHE A 58 -37.682 59.539 -13.646 1.00 2.42 C ATOM 0 H PHE A 58 -34.772 64.797 -17.133 1.00 14.41 H new ATOM 0 HA PHE A 58 -34.491 63.242 -14.640 1.00 33.21 H new ATOM 0 HB2 PHE A 58 -36.852 64.048 -14.892 1.00 70.40 H new ATOM 0 HB3 PHE A 58 -36.926 63.286 -16.468 1.00 70.40 H new ATOM 0 HD1 PHE A 58 -36.558 60.742 -16.584 1.00 51.02 H new ATOM 0 HD2 PHE A 58 -37.329 62.815 -12.943 1.00 31.21 H new ATOM 0 HE1 PHE A 58 -37.251 58.633 -15.533 1.00 51.40 H new ATOM 0 HE2 PHE A 58 -38.019 60.708 -11.888 1.00 32.02 H new ATOM 0 HZ PHE A 58 -37.990 58.613 -13.184 1.00 2.42 H new ATOM 819 N ALA A 59 -33.317 61.635 -16.120 1.00 32.21 N ATOM 820 CA ALA A 59 -32.701 60.570 -16.902 1.00 20.32 C ATOM 821 C ALA A 59 -33.699 59.457 -17.197 1.00 52.40 C ATOM 822 O ALA A 59 -34.746 59.362 -16.556 1.00 1.12 O ATOM 823 CB ALA A 59 -31.488 60.014 -16.170 1.00 72.24 C ATOM 0 H ALA A 59 -32.839 61.846 -15.244 1.00 32.21 H new ATOM 0 HA ALA A 59 -32.377 60.992 -17.853 1.00 20.32 H new ATOM 0 HB1 ALA A 59 -31.037 59.219 -16.764 1.00 72.24 H new ATOM 0 HB2 ALA A 59 -30.760 60.810 -16.016 1.00 72.24 H new ATOM 0 HB3 ALA A 59 -31.798 59.614 -15.205 1.00 72.24 H new ATOM 829 N PHE A 60 -33.370 58.617 -18.174 1.00 33.13 N ATOM 830 CA PHE A 60 -34.241 57.511 -18.556 1.00 3.13 C ATOM 831 C PHE A 60 -33.426 56.253 -18.847 1.00 41.22 C ATOM 832 O PHE A 60 -32.201 56.292 -18.742 1.00 30.03 O ATOM 833 CB PHE A 60 -35.073 57.888 -19.783 1.00 44.34 C ATOM 834 CG PHE A 60 -34.268 58.529 -20.878 1.00 55.51 C ATOM 835 CD1 PHE A 60 -33.649 59.752 -20.676 1.00 0.50 C ATOM 836 CD2 PHE A 60 -34.135 57.910 -22.110 1.00 31.10 C ATOM 837 CE1 PHE A 60 -32.908 60.345 -21.682 1.00 21.33 C ATOM 838 CE2 PHE A 60 -33.395 58.496 -23.119 1.00 51.34 C ATOM 839 CZ PHE A 60 -32.782 59.717 -22.905 1.00 24.42 C ATOM 0 H PHE A 60 -32.508 58.681 -18.715 1.00 33.13 H new ATOM 0 HA PHE A 60 -34.911 57.305 -17.722 1.00 3.13 H new ATOM 0 HB2 PHE A 60 -35.556 56.992 -20.174 1.00 44.34 H new ATOM 0 HB3 PHE A 60 -35.866 58.571 -19.479 1.00 44.34 H new ATOM 0 HD1 PHE A 60 -33.746 60.248 -19.722 1.00 0.50 H new ATOM 0 HD2 PHE A 60 -34.615 56.958 -22.284 1.00 31.10 H new ATOM 0 HE1 PHE A 60 -32.429 61.298 -21.511 1.00 21.33 H new ATOM 0 HE2 PHE A 60 -33.295 58.001 -24.074 1.00 51.34 H new ATOM 0 HZ PHE A 60 -32.206 60.178 -23.693 1.00 24.42 H new ATOM 849 N CYS A 61 -34.116 55.181 -19.203 1.00 22.22 N ATOM 850 CA CYS A 61 -33.446 53.926 -19.504 1.00 54.13 C ATOM 851 C CYS A 61 -33.370 53.776 -21.025 1.00 24.20 C ATOM 852 O CYS A 61 -34.378 53.679 -21.724 1.00 11.31 O ATOM 853 CB CYS A 61 -34.151 52.737 -18.849 1.00 32.50 C ATOM 854 SG CYS A 61 -33.431 51.169 -19.458 1.00 74.33 S ATOM 0 H CYS A 61 -35.132 55.154 -19.290 1.00 22.22 H new ATOM 0 HA CYS A 61 -32.438 53.940 -19.089 1.00 54.13 H new ATOM 0 HB2 CYS A 61 -34.050 52.796 -17.765 1.00 32.50 H new ATOM 0 HB3 CYS A 61 -35.217 52.768 -19.072 1.00 32.50 H new ATOM 0 HG CYS A 61 -34.364 50.446 -20.004 1.00 74.33 H new ATOM 859 N ARG A 62 -32.138 53.760 -21.525 1.00 42.12 N ATOM 860 CA ARG A 62 -31.897 53.624 -22.957 1.00 10.44 C ATOM 861 C ARG A 62 -32.348 52.253 -23.456 1.00 64.34 C ATOM 862 O ARG A 62 -32.853 52.125 -24.571 1.00 25.42 O ATOM 863 CB ARG A 62 -30.415 53.831 -23.269 1.00 5.22 C ATOM 864 CG ARG A 62 -30.008 53.345 -24.649 1.00 50.35 C ATOM 865 CD ARG A 62 -28.601 52.769 -24.648 1.00 4.44 C ATOM 866 NE ARG A 62 -28.568 51.400 -25.152 1.00 40.32 N ATOM 867 CZ ARG A 62 -27.596 50.538 -24.878 1.00 5.11 C ATOM 868 NH1 ARG A 62 -26.582 50.902 -24.105 1.00 71.31 N ATOM 869 NH2 ARG A 62 -27.637 49.308 -25.374 1.00 52.21 N ATOM 0 H ARG A 62 -31.292 53.839 -20.960 1.00 42.12 H new ATOM 0 HA ARG A 62 -32.479 54.388 -23.472 1.00 10.44 H new ATOM 0 HB2 ARG A 62 -30.179 54.892 -23.183 1.00 5.22 H new ATOM 0 HB3 ARG A 62 -29.819 53.310 -22.520 1.00 5.22 H new ATOM 0 HG2 ARG A 62 -30.712 52.586 -24.990 1.00 50.35 H new ATOM 0 HG3 ARG A 62 -30.063 54.172 -25.357 1.00 50.35 H new ATOM 0 HD2 ARG A 62 -27.953 53.396 -25.260 1.00 4.44 H new ATOM 0 HD3 ARG A 62 -28.201 52.791 -23.634 1.00 4.44 H new ATOM 0 HE ARG A 62 -29.335 51.088 -25.748 1.00 40.32 H new ATOM 0 HH11 ARG A 62 -26.548 51.846 -23.720 1.00 71.31 H new ATOM 0 HH12 ARG A 62 -25.836 50.238 -23.896 1.00 71.31 H new ATOM 0 HH21 ARG A 62 -28.416 49.023 -25.967 1.00 52.21 H new ATOM 0 HH22 ARG A 62 -26.889 48.647 -25.162 1.00 52.21 H new ATOM 883 N GLU A 63 -32.158 51.234 -22.624 1.00 63.25 N ATOM 884 CA GLU A 63 -32.543 49.874 -22.983 1.00 5.32 C ATOM 885 C GLU A 63 -33.981 49.833 -23.490 1.00 21.14 C ATOM 886 O GLU A 63 -34.236 49.228 -24.529 1.00 33.42 O ATOM 887 CB GLU A 63 -32.386 48.943 -21.779 1.00 72.04 C ATOM 888 CG GLU A 63 -31.747 47.608 -22.123 1.00 64.44 C ATOM 889 CD GLU A 63 -30.265 47.730 -22.423 1.00 30.32 C ATOM 890 OE1 GLU A 63 -29.896 48.581 -23.259 1.00 34.12 O ATOM 891 OE2 GLU A 63 -29.474 46.976 -21.818 1.00 22.32 O ATOM 0 H GLU A 63 -31.740 51.324 -21.698 1.00 63.25 H new ATOM 0 HA GLU A 63 -31.885 49.535 -23.783 1.00 5.32 H new ATOM 0 HB2 GLU A 63 -31.782 49.441 -21.021 1.00 72.04 H new ATOM 0 HB3 GLU A 63 -33.367 48.764 -21.338 1.00 72.04 H new ATOM 0 HG2 GLU A 63 -31.890 46.916 -21.293 1.00 64.44 H new ATOM 0 HG3 GLU A 63 -32.255 47.178 -22.987 1.00 64.44 H new ATOM 898 N CYS A 64 -34.879 50.468 -22.751 1.00 35.12 N ATOM 899 CA CYS A 64 -36.280 50.494 -23.134 1.00 52.43 C ATOM 900 C CYS A 64 -36.645 51.929 -23.524 1.00 70.22 C ATOM 901 O CYS A 64 -37.798 52.256 -23.802 1.00 54.41 O ATOM 902 CB CYS A 64 -37.182 49.958 -22.022 1.00 10.33 C ATOM 903 SG CYS A 64 -36.863 50.867 -20.466 1.00 11.22 S ATOM 0 H CYS A 64 -34.663 50.968 -21.889 1.00 35.12 H new ATOM 0 HA CYS A 64 -36.438 49.835 -23.988 1.00 52.43 H new ATOM 0 HB2 CYS A 64 -38.228 50.065 -22.308 1.00 10.33 H new ATOM 0 HB3 CYS A 64 -36.999 48.894 -21.875 1.00 10.33 H new ATOM 0 HG CYS A 64 -37.381 50.215 -19.468 1.00 11.22 H new ATOM 908 N LYS A 65 -35.627 52.782 -23.537 1.00 41.02 N ATOM 909 CA LYS A 65 -35.811 54.185 -23.888 1.00 64.14 C ATOM 910 C LYS A 65 -37.043 54.763 -23.200 1.00 23.32 C ATOM 911 O LYS A 65 -37.709 55.645 -23.738 1.00 33.00 O ATOM 912 CB LYS A 65 -35.942 54.339 -25.405 1.00 0.41 C ATOM 913 CG LYS A 65 -36.682 53.193 -26.071 1.00 31.32 C ATOM 914 CD LYS A 65 -36.638 53.305 -27.586 1.00 4.42 C ATOM 915 CE LYS A 65 -37.708 54.252 -28.106 1.00 1.23 C ATOM 916 NZ LYS A 65 -38.205 53.846 -29.448 1.00 51.05 N ATOM 0 H LYS A 65 -34.666 52.527 -23.309 1.00 41.02 H new ATOM 0 HA LYS A 65 -34.935 54.736 -23.546 1.00 64.14 H new ATOM 0 HB2 LYS A 65 -36.462 55.272 -25.623 1.00 0.41 H new ATOM 0 HB3 LYS A 65 -34.946 54.419 -25.841 1.00 0.41 H new ATOM 0 HG2 LYS A 65 -36.240 52.246 -25.763 1.00 31.32 H new ATOM 0 HG3 LYS A 65 -37.719 53.185 -25.736 1.00 31.32 H new ATOM 0 HD2 LYS A 65 -35.655 53.659 -27.897 1.00 4.42 H new ATOM 0 HD3 LYS A 65 -36.777 52.319 -28.029 1.00 4.42 H new ATOM 0 HE2 LYS A 65 -38.541 54.279 -27.404 1.00 1.23 H new ATOM 0 HE3 LYS A 65 -37.303 55.263 -28.159 1.00 1.23 H new ATOM 0 HZ1 LYS A 65 -38.933 54.517 -29.766 1.00 51.05 H new ATOM 0 HZ2 LYS A 65 -37.415 53.845 -30.125 1.00 51.05 H new ATOM 0 HZ3 LYS A 65 -38.615 52.892 -29.392 1.00 51.05 H new ATOM 930 N GLU A 66 -37.337 54.260 -22.004 1.00 33.11 N ATOM 931 CA GLU A 66 -38.490 54.727 -21.242 1.00 24.44 C ATOM 932 C GLU A 66 -38.051 55.344 -19.916 1.00 72.15 C ATOM 933 O GLU A 66 -36.865 55.361 -19.590 1.00 54.55 O ATOM 934 CB GLU A 66 -39.460 53.573 -20.984 1.00 64.32 C ATOM 935 CG GLU A 66 -40.617 53.518 -21.969 1.00 25.53 C ATOM 936 CD GLU A 66 -41.950 53.276 -21.290 1.00 44.20 C ATOM 937 OE1 GLU A 66 -41.971 52.586 -20.249 1.00 75.30 O ATOM 938 OE2 GLU A 66 -42.974 53.779 -21.799 1.00 32.43 O ATOM 0 H GLU A 66 -36.793 53.530 -21.543 1.00 33.11 H new ATOM 0 HA GLU A 66 -38.997 55.493 -21.830 1.00 24.44 H new ATOM 0 HB2 GLU A 66 -38.912 52.632 -21.028 1.00 64.32 H new ATOM 0 HB3 GLU A 66 -39.858 53.663 -19.973 1.00 64.32 H new ATOM 0 HG2 GLU A 66 -40.661 54.455 -22.524 1.00 25.53 H new ATOM 0 HG3 GLU A 66 -40.434 52.726 -22.695 1.00 25.53 H new ATOM 945 N ALA A 67 -39.018 55.848 -19.157 1.00 3.20 N ATOM 946 CA ALA A 67 -38.734 56.464 -17.868 1.00 2.25 C ATOM 947 C ALA A 67 -37.897 55.538 -16.990 1.00 15.50 C ATOM 948 O ALA A 67 -38.165 54.340 -16.904 1.00 3.43 O ATOM 949 CB ALA A 67 -40.030 56.835 -17.162 1.00 40.00 C ATOM 0 H ALA A 67 -40.005 55.842 -19.413 1.00 3.20 H new ATOM 0 HA ALA A 67 -38.158 57.372 -18.046 1.00 2.25 H new ATOM 0 HB1 ALA A 67 -39.802 57.294 -16.200 1.00 40.00 H new ATOM 0 HB2 ALA A 67 -40.590 57.539 -17.777 1.00 40.00 H new ATOM 0 HB3 ALA A 67 -40.627 55.937 -17.003 1.00 40.00 H new ATOM 955 N TYR A 68 -36.885 56.103 -16.341 1.00 45.10 N ATOM 956 CA TYR A 68 -36.007 55.327 -15.472 1.00 53.02 C ATOM 957 C TYR A 68 -36.816 54.525 -14.458 1.00 33.34 C ATOM 958 O TYR A 68 -37.323 55.072 -13.478 1.00 72.53 O ATOM 959 CB TYR A 68 -35.028 56.251 -14.746 1.00 13.13 C ATOM 960 CG TYR A 68 -33.738 55.572 -14.346 1.00 21.24 C ATOM 961 CD1 TYR A 68 -32.719 55.373 -15.270 1.00 33.43 C ATOM 962 CD2 TYR A 68 -33.537 55.129 -13.044 1.00 40.11 C ATOM 963 CE1 TYR A 68 -31.540 54.752 -14.910 1.00 35.54 C ATOM 964 CE2 TYR A 68 -32.361 54.509 -12.674 1.00 22.42 C ATOM 965 CZ TYR A 68 -31.364 54.321 -13.610 1.00 23.03 C ATOM 966 OH TYR A 68 -30.191 53.702 -13.245 1.00 41.42 O ATOM 0 H TYR A 68 -36.652 57.094 -16.400 1.00 45.10 H new ATOM 0 HA TYR A 68 -35.445 54.630 -16.093 1.00 53.02 H new ATOM 0 HB2 TYR A 68 -34.798 57.100 -15.390 1.00 13.13 H new ATOM 0 HB3 TYR A 68 -35.511 56.649 -13.854 1.00 13.13 H new ATOM 0 HD1 TYR A 68 -32.852 55.710 -16.287 1.00 33.43 H new ATOM 0 HD2 TYR A 68 -34.315 55.273 -12.309 1.00 40.11 H new ATOM 0 HE1 TYR A 68 -30.759 54.604 -15.641 1.00 35.54 H new ATOM 0 HE2 TYR A 68 -32.221 54.173 -11.657 1.00 22.42 H new ATOM 0 HH TYR A 68 -29.429 54.234 -13.558 1.00 41.42 H new ATOM 976 N HIS A 69 -36.932 53.222 -14.699 1.00 63.04 N ATOM 977 CA HIS A 69 -37.677 52.343 -13.807 1.00 73.30 C ATOM 978 C HIS A 69 -36.735 51.601 -12.864 1.00 3.12 C ATOM 979 O HIS A 69 -35.826 50.899 -13.305 1.00 53.22 O ATOM 980 CB HIS A 69 -38.502 51.340 -14.616 1.00 11.41 C ATOM 981 CG HIS A 69 -37.747 50.725 -15.754 1.00 43.54 C ATOM 982 ND1 HIS A 69 -36.423 50.710 -16.033 1.00 2.32 N flip ATOM 983 CD2 HIS A 69 -38.360 50.026 -16.773 1.00 74.53 C flip ATOM 984 CE1 HIS A 69 -36.261 50.007 -17.201 1.00 64.32 C flip ATOM 985 NE2 HIS A 69 -37.446 49.605 -17.627 1.00 72.12 N flip ATOM 0 H HIS A 69 -36.519 52.753 -15.505 1.00 63.04 H new ATOM 0 HA HIS A 69 -38.350 52.958 -13.210 1.00 73.30 H new ATOM 0 HB2 HIS A 69 -38.850 50.549 -13.952 1.00 11.41 H new ATOM 0 HB3 HIS A 69 -39.388 51.841 -15.007 1.00 11.41 H new ATOM 0 HD1 HIS A 69 -35.683 51.141 -15.479 1.00 2.32 H new ATOM 0 HD2 HIS A 69 -39.422 49.851 -16.859 1.00 74.53 H new ATOM 0 HE1 HIS A 69 -35.319 49.814 -17.692 1.00 64.32 H new ATOM 993 N GLU A 70 -36.961 51.761 -11.563 1.00 65.24 N ATOM 994 CA GLU A 70 -36.129 51.107 -10.559 1.00 51.41 C ATOM 995 C GLU A 70 -36.288 49.591 -10.625 1.00 63.11 C ATOM 996 O GLU A 70 -37.273 49.038 -10.142 1.00 33.42 O ATOM 997 CB GLU A 70 -36.494 51.609 -9.159 1.00 62.11 C ATOM 998 CG GLU A 70 -35.851 52.938 -8.803 1.00 2.22 C ATOM 999 CD GLU A 70 -35.743 53.150 -7.305 1.00 1.44 C ATOM 1000 OE1 GLU A 70 -34.817 52.582 -6.690 1.00 53.51 O ATOM 1001 OE2 GLU A 70 -36.586 53.886 -6.749 1.00 44.44 O ATOM 0 H GLU A 70 -37.711 52.336 -11.181 1.00 65.24 H new ATOM 0 HA GLU A 70 -35.088 51.355 -10.767 1.00 51.41 H new ATOM 0 HB2 GLU A 70 -37.577 51.709 -9.089 1.00 62.11 H new ATOM 0 HB3 GLU A 70 -36.194 50.862 -8.424 1.00 62.11 H new ATOM 0 HG2 GLU A 70 -34.856 52.986 -9.246 1.00 2.22 H new ATOM 0 HG3 GLU A 70 -36.434 53.748 -9.240 1.00 2.22 H new ATOM 1008 N GLY A 71 -35.307 48.926 -11.229 1.00 53.21 N ATOM 1009 CA GLY A 71 -35.356 47.481 -11.349 1.00 61.53 C ATOM 1010 C GLY A 71 -34.733 46.985 -12.638 1.00 64.31 C ATOM 1011 O GLY A 71 -33.520 46.782 -12.710 1.00 74.51 O ATOM 0 H GLY A 71 -34.480 49.362 -11.637 1.00 53.21 H new ATOM 0 HA2 GLY A 71 -34.838 47.031 -10.502 1.00 61.53 H new ATOM 0 HA3 GLY A 71 -36.393 47.150 -11.300 1.00 61.53 H new ATOM 1015 N GLU A 72 -35.563 46.788 -13.658 1.00 25.41 N ATOM 1016 CA GLU A 72 -35.084 46.310 -14.950 1.00 20.10 C ATOM 1017 C GLU A 72 -36.224 46.244 -15.962 1.00 53.14 C ATOM 1018 O GLU A 72 -37.383 46.167 -15.560 1.00 4.43 O ATOM 1019 CB GLU A 72 -34.439 44.930 -14.801 1.00 2.30 C ATOM 1020 CG GLU A 72 -33.370 44.641 -15.842 1.00 14.34 C ATOM 1021 CD GLU A 72 -31.992 45.099 -15.405 1.00 34.35 C ATOM 1022 OE1 GLU A 72 -31.367 44.397 -14.582 1.00 74.14 O ATOM 1023 OE2 GLU A 72 -31.538 46.160 -15.883 1.00 71.04 O ATOM 0 H GLU A 72 -36.569 46.952 -13.615 1.00 25.41 H new ATOM 0 HA GLU A 72 -34.337 47.015 -15.315 1.00 20.10 H new ATOM 0 HB2 GLU A 72 -33.998 44.850 -13.808 1.00 2.30 H new ATOM 0 HB3 GLU A 72 -35.214 44.167 -14.868 1.00 2.30 H new ATOM 0 HG2 GLU A 72 -33.346 43.570 -16.045 1.00 14.34 H new ATOM 0 HG3 GLU A 72 -33.634 45.137 -16.776 1.00 14.34 H new ATOM 1030 N CYS A 73 -35.873 46.276 -17.240 1.00 64.33 N ATOM 1031 CA CYS A 73 -36.873 46.220 -18.291 1.00 44.15 C ATOM 1032 C CYS A 73 -37.641 44.905 -18.155 1.00 32.32 C ATOM 1033 O CYS A 73 -38.861 44.875 -17.986 1.00 31.23 O ATOM 1034 CB CYS A 73 -36.245 46.373 -19.678 1.00 22.50 C ATOM 1035 SG CYS A 73 -34.973 47.687 -19.648 1.00 41.15 S ATOM 0 H CYS A 73 -34.910 46.340 -17.570 1.00 64.33 H new ATOM 0 HA CYS A 73 -37.564 47.056 -18.183 1.00 44.15 H new ATOM 0 HB2 CYS A 73 -35.797 45.429 -19.990 1.00 22.50 H new ATOM 0 HB3 CYS A 73 -37.015 46.618 -20.410 1.00 22.50 H new ATOM 0 HG CYS A 73 -35.525 48.832 -19.921 1.00 41.15 H new