USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=10 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= -0.765 USER MOD Set 1.2: A 64 CYS SG : rot -150:sc= 1.37 USER MOD Set 1.3: A 69 HIS :FLIP no HE2:sc= 1.06 F(o=-4.7!,f=0.72) USER MOD Set 1.4: A 73 CYS SG : rot -73:sc= -0.946 USER MOD Set 2.1: A 28 CYS SG : rot 131:sc= 0.492 USER MOD Set 2.2: A 33 CYS SG : rot 147:sc= -0.0375 USER MOD Set 2.3: A 48 CYS SG : rot -145:sc= 0.525 USER MOD Set 2.4: A 56 CYS SG : rot 157:sc= 1.16 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -0.857 K(o=-0.86,f=-1.8!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.216 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot -151:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 341 N MET A 23 -32.310 49.800 -29.065 1.00 25.02 N ATOM 342 CA MET A 23 -32.106 51.016 -28.286 1.00 30.34 C ATOM 343 C MET A 23 -31.359 52.066 -29.102 1.00 23.34 C ATOM 344 O MET A 23 -31.549 53.266 -28.910 1.00 32.11 O ATOM 345 CB MET A 23 -31.331 50.702 -27.004 1.00 51.13 C ATOM 346 CG MET A 23 -29.850 50.452 -27.236 1.00 4.52 C ATOM 347 SD MET A 23 -29.505 48.766 -27.771 1.00 62.42 S ATOM 348 CE MET A 23 -27.972 49.002 -28.668 1.00 34.52 C ATOM 0 HA MET A 23 -33.085 51.417 -28.021 1.00 30.34 H new ATOM 0 HB2 MET A 23 -31.446 51.532 -26.307 1.00 51.13 H new ATOM 0 HB3 MET A 23 -31.770 49.824 -26.530 1.00 51.13 H new ATOM 0 HG2 MET A 23 -29.481 51.150 -27.988 1.00 4.52 H new ATOM 0 HG3 MET A 23 -29.303 50.656 -26.316 1.00 4.52 H new ATOM 0 HE1 MET A 23 -27.630 48.045 -29.062 1.00 34.52 H new ATOM 0 HE2 MET A 23 -28.136 49.696 -29.493 1.00 34.52 H new ATOM 0 HE3 MET A 23 -27.216 49.409 -27.996 1.00 34.52 H new ATOM 358 N GLY A 24 -30.507 51.605 -30.013 1.00 22.03 N ATOM 359 CA GLY A 24 -29.744 52.518 -30.843 1.00 64.14 C ATOM 360 C GLY A 24 -30.609 53.593 -31.470 1.00 12.35 C ATOM 361 O GLY A 24 -31.318 53.341 -32.443 1.00 33.14 O ATOM 0 H GLY A 24 -30.332 50.616 -30.191 1.00 22.03 H new ATOM 0 HA2 GLY A 24 -28.966 52.987 -30.241 1.00 64.14 H new ATOM 0 HA3 GLY A 24 -29.242 51.955 -31.630 1.00 64.14 H new ATOM 365 N GLY A 25 -30.553 54.798 -30.909 1.00 23.43 N ATOM 366 CA GLY A 25 -31.344 55.897 -31.430 1.00 62.34 C ATOM 367 C GLY A 25 -32.582 56.166 -30.598 1.00 44.40 C ATOM 368 O GLY A 25 -33.508 55.356 -30.570 1.00 13.53 O ATOM 0 H GLY A 25 -29.974 55.032 -30.103 1.00 23.43 H new ATOM 0 HA2 GLY A 25 -30.731 56.797 -31.465 1.00 62.34 H new ATOM 0 HA3 GLY A 25 -31.640 55.673 -32.455 1.00 62.34 H new ATOM 372 N VAL A 26 -32.597 57.308 -29.916 1.00 75.44 N ATOM 373 CA VAL A 26 -33.731 57.682 -29.079 1.00 25.14 C ATOM 374 C VAL A 26 -33.891 59.197 -29.017 1.00 34.44 C ATOM 375 O VAL A 26 -32.907 59.937 -29.016 1.00 50.14 O ATOM 376 CB VAL A 26 -33.575 57.134 -27.647 1.00 54.14 C ATOM 377 CG1 VAL A 26 -33.469 55.617 -27.665 1.00 21.21 C ATOM 378 CG2 VAL A 26 -32.364 57.754 -26.968 1.00 45.15 C ATOM 0 H VAL A 26 -31.838 57.989 -29.927 1.00 75.44 H new ATOM 0 HA VAL A 26 -34.620 57.244 -29.533 1.00 25.14 H new ATOM 0 HB VAL A 26 -34.462 57.405 -27.074 1.00 54.14 H new ATOM 0 HG11 VAL A 26 -33.359 55.248 -26.645 1.00 21.21 H new ATOM 0 HG12 VAL A 26 -34.370 55.195 -28.109 1.00 21.21 H new ATOM 0 HG13 VAL A 26 -32.601 55.320 -28.254 1.00 21.21 H new ATOM 0 HG21 VAL A 26 -32.269 57.355 -25.958 1.00 45.15 H new ATOM 0 HG22 VAL A 26 -31.466 57.516 -27.538 1.00 45.15 H new ATOM 0 HG23 VAL A 26 -32.487 58.836 -26.921 1.00 45.15 H new ATOM 388 N LEU A 27 -35.138 59.652 -28.963 1.00 72.24 N ATOM 389 CA LEU A 27 -35.429 61.080 -28.900 1.00 74.13 C ATOM 390 C LEU A 27 -36.479 61.375 -27.834 1.00 75.10 C ATOM 391 O LEU A 27 -37.175 60.456 -27.404 1.00 10.35 O ATOM 392 CB LEU A 27 -35.913 61.582 -30.262 1.00 12.54 C ATOM 393 CG LEU A 27 -37.088 60.823 -30.879 1.00 31.13 C ATOM 394 CD1 LEU A 27 -38.403 61.511 -30.546 1.00 3.25 C ATOM 395 CD2 LEU A 27 -36.913 60.703 -32.386 1.00 14.44 C ATOM 0 H LEU A 27 -35.964 59.053 -28.962 1.00 72.24 H new ATOM 0 HA LEU A 27 -34.510 61.602 -28.633 1.00 74.13 H new ATOM 0 HB2 LEU A 27 -36.196 62.630 -30.161 1.00 12.54 H new ATOM 0 HB3 LEU A 27 -35.076 61.544 -30.959 1.00 12.54 H new ATOM 0 HG LEU A 27 -37.110 59.819 -30.455 1.00 31.13 H new ATOM 0 HD11 LEU A 27 -39.228 60.956 -30.994 1.00 3.25 H new ATOM 0 HD12 LEU A 27 -38.533 61.544 -29.464 1.00 3.25 H new ATOM 0 HD13 LEU A 27 -38.392 62.527 -30.941 1.00 3.25 H new ATOM 0 HD21 LEU A 27 -37.758 60.160 -32.808 1.00 14.44 H new ATOM 0 HD22 LEU A 27 -36.864 61.699 -32.827 1.00 14.44 H new ATOM 0 HD23 LEU A 27 -35.991 60.164 -32.603 1.00 14.44 H new ATOM 407 N CYS A 28 -36.572 62.636 -27.437 1.00 61.33 N ATOM 408 CA CYS A 28 -37.538 63.034 -26.428 1.00 74.30 C ATOM 409 C CYS A 28 -38.872 63.312 -27.124 1.00 14.03 C ATOM 410 O CYS A 28 -38.994 64.141 -28.026 1.00 21.11 O ATOM 411 CB CYS A 28 -37.052 64.241 -25.623 1.00 64.44 C ATOM 412 SG CYS A 28 -37.197 63.898 -23.832 1.00 12.24 S ATOM 0 H CYS A 28 -35.994 63.395 -27.796 1.00 61.33 H new ATOM 0 HA CYS A 28 -37.666 62.227 -25.706 1.00 74.30 H new ATOM 0 HB2 CYS A 28 -36.016 64.464 -25.876 1.00 64.44 H new ATOM 0 HB3 CYS A 28 -37.640 65.122 -25.882 1.00 64.44 H new ATOM 0 HG CYS A 28 -36.081 64.204 -23.240 1.00 12.24 H new ATOM 417 N PRO A 29 -39.907 62.584 -26.678 1.00 21.02 N ATOM 418 CA PRO A 29 -41.261 62.715 -27.224 1.00 62.34 C ATOM 419 C PRO A 29 -41.910 64.044 -26.854 1.00 22.22 C ATOM 420 O PRO A 29 -42.944 64.416 -27.408 1.00 42.45 O ATOM 421 CB PRO A 29 -42.018 61.551 -26.579 1.00 2.52 C ATOM 422 CG PRO A 29 -41.278 61.273 -25.316 1.00 35.12 C ATOM 423 CD PRO A 29 -39.835 61.578 -25.605 1.00 63.43 C ATOM 0 HA PRO A 29 -41.265 62.692 -28.314 1.00 62.34 H new ATOM 0 HB2 PRO A 29 -43.056 61.816 -26.380 1.00 2.52 H new ATOM 0 HB3 PRO A 29 -42.031 60.677 -27.231 1.00 2.52 H new ATOM 0 HG2 PRO A 29 -41.652 61.892 -24.501 1.00 35.12 H new ATOM 0 HG3 PRO A 29 -41.404 60.234 -25.011 1.00 35.12 H new ATOM 0 HD2 PRO A 29 -39.322 61.965 -24.725 1.00 63.43 H new ATOM 0 HD3 PRO A 29 -39.292 60.688 -25.924 1.00 63.43 H new ATOM 431 N ARG A 30 -41.296 64.755 -25.913 1.00 72.25 N ATOM 432 CA ARG A 30 -41.815 66.042 -25.469 1.00 13.54 C ATOM 433 C ARG A 30 -41.894 67.028 -26.631 1.00 4.01 C ATOM 434 O ARG A 30 -40.994 67.112 -27.468 1.00 33.34 O ATOM 435 CB ARG A 30 -40.933 66.616 -24.358 1.00 71.02 C ATOM 436 CG ARG A 30 -41.306 66.125 -22.969 1.00 71.30 C ATOM 437 CD ARG A 30 -40.950 64.658 -22.783 1.00 14.03 C ATOM 438 NE ARG A 30 -42.139 63.813 -22.702 1.00 65.45 N ATOM 439 CZ ARG A 30 -42.872 63.679 -21.603 1.00 73.43 C ATOM 440 NH1 ARG A 30 -42.542 64.332 -20.498 1.00 24.42 N ATOM 441 NH2 ARG A 30 -43.940 62.891 -21.609 1.00 22.53 N ATOM 0 H ARG A 30 -40.439 64.461 -25.444 1.00 72.25 H new ATOM 0 HA ARG A 30 -42.821 65.884 -25.080 1.00 13.54 H new ATOM 0 HB2 ARG A 30 -39.894 66.355 -24.559 1.00 71.02 H new ATOM 0 HB3 ARG A 30 -40.998 67.704 -24.379 1.00 71.02 H new ATOM 0 HG2 ARG A 30 -40.789 66.724 -22.219 1.00 71.30 H new ATOM 0 HG3 ARG A 30 -42.375 66.265 -22.807 1.00 71.30 H new ATOM 0 HD2 ARG A 30 -40.326 64.328 -23.614 1.00 14.03 H new ATOM 0 HD3 ARG A 30 -40.359 64.541 -21.875 1.00 14.03 H new ATOM 0 HE ARG A 30 -42.422 63.298 -23.536 1.00 65.45 H new ATOM 0 HH11 ARG A 30 -41.723 64.940 -20.490 1.00 24.42 H new ATOM 0 HH12 ARG A 30 -43.107 64.227 -19.655 1.00 24.42 H new ATOM 0 HH21 ARG A 30 -44.198 62.388 -22.458 1.00 22.53 H new ATOM 0 HH22 ARG A 30 -44.503 62.788 -20.765 1.00 22.53 H new ATOM 455 N PRO A 31 -42.995 67.792 -26.686 1.00 5.31 N ATOM 456 CA PRO A 31 -43.217 68.786 -27.741 1.00 23.42 C ATOM 457 C PRO A 31 -42.275 69.979 -27.621 1.00 12.12 C ATOM 458 O PRO A 31 -42.596 70.972 -26.970 1.00 12.34 O ATOM 459 CB PRO A 31 -44.666 69.223 -27.516 1.00 52.24 C ATOM 460 CG PRO A 31 -44.922 68.960 -26.073 1.00 32.14 C ATOM 461 CD PRO A 31 -44.107 67.746 -25.722 1.00 61.12 C ATOM 0 HA PRO A 31 -43.030 68.376 -28.734 1.00 23.42 H new ATOM 0 HB2 PRO A 31 -44.803 70.277 -27.757 1.00 52.24 H new ATOM 0 HB3 PRO A 31 -45.352 68.660 -28.149 1.00 52.24 H new ATOM 0 HG2 PRO A 31 -44.631 69.815 -25.463 1.00 32.14 H new ATOM 0 HG3 PRO A 31 -45.982 68.784 -25.890 1.00 32.14 H new ATOM 0 HD2 PRO A 31 -43.749 67.786 -24.693 1.00 61.12 H new ATOM 0 HD3 PRO A 31 -44.688 66.829 -25.822 1.00 61.12 H new ATOM 469 N GLY A 32 -41.111 69.875 -28.254 1.00 63.23 N ATOM 470 CA GLY A 32 -40.141 70.953 -28.206 1.00 2.21 C ATOM 471 C GLY A 32 -38.766 70.478 -27.781 1.00 22.53 C ATOM 472 O GLY A 32 -37.788 70.790 -28.459 1.00 20.34 O ATOM 0 H GLY A 32 -40.822 69.063 -28.800 1.00 63.23 H new ATOM 0 HA2 GLY A 32 -40.073 71.420 -29.188 1.00 2.21 H new ATOM 0 HA3 GLY A 32 -40.488 71.719 -27.512 1.00 2.21 H new ATOM 476 N CYS A 33 -38.712 69.742 -26.680 1.00 60.32 N ATOM 477 CA CYS A 33 -37.446 69.234 -26.180 1.00 45.24 C ATOM 478 C CYS A 33 -36.616 68.755 -27.373 1.00 61.41 C ATOM 479 O CYS A 33 -35.557 69.294 -27.690 1.00 64.44 O ATOM 480 CB CYS A 33 -37.649 68.127 -25.145 1.00 31.25 C ATOM 481 SG CYS A 33 -36.052 67.312 -24.777 1.00 0.41 S ATOM 0 H CYS A 33 -39.525 69.485 -26.120 1.00 60.32 H new ATOM 0 HA CYS A 33 -36.911 70.030 -25.662 1.00 45.24 H new ATOM 0 HB2 CYS A 33 -38.072 68.545 -24.232 1.00 31.25 H new ATOM 0 HB3 CYS A 33 -38.363 67.394 -25.520 1.00 31.25 H new ATOM 0 HG CYS A 33 -36.031 66.941 -23.531 1.00 0.41 H new ATOM 486 N GLY A 34 -37.126 67.719 -28.033 1.00 34.14 N ATOM 487 CA GLY A 34 -36.442 67.163 -29.185 1.00 24.42 C ATOM 488 C GLY A 34 -34.987 66.845 -28.898 1.00 14.44 C ATOM 489 O GLY A 34 -34.087 67.427 -29.502 1.00 12.52 O ATOM 0 H GLY A 34 -38.001 67.255 -27.790 1.00 34.14 H new ATOM 0 HA2 GLY A 34 -36.953 66.255 -29.504 1.00 24.42 H new ATOM 0 HA3 GLY A 34 -36.500 67.869 -30.014 1.00 24.42 H new ATOM 493 N ALA A 35 -34.757 65.921 -27.971 1.00 61.33 N ATOM 494 CA ALA A 35 -33.402 65.527 -27.605 1.00 50.14 C ATOM 495 C ALA A 35 -32.701 64.829 -28.766 1.00 20.23 C ATOM 496 O ALA A 35 -31.612 65.227 -29.176 1.00 40.53 O ATOM 497 CB ALA A 35 -33.427 64.624 -26.381 1.00 52.20 C ATOM 0 H ALA A 35 -35.491 65.431 -27.460 1.00 61.33 H new ATOM 0 HA ALA A 35 -32.840 66.430 -27.365 1.00 50.14 H new ATOM 0 HB1 ALA A 35 -32.408 64.338 -26.119 1.00 52.20 H new ATOM 0 HB2 ALA A 35 -33.880 65.157 -25.545 1.00 52.20 H new ATOM 0 HB3 ALA A 35 -34.010 63.730 -26.600 1.00 52.20 H new ATOM 503 N GLY A 36 -33.333 63.783 -29.290 1.00 40.02 N ATOM 504 CA GLY A 36 -32.754 63.045 -30.398 1.00 11.52 C ATOM 505 C GLY A 36 -31.252 62.891 -30.269 1.00 64.03 C ATOM 506 O GLY A 36 -30.506 63.210 -31.196 1.00 64.31 O ATOM 0 H GLY A 36 -34.235 63.434 -28.967 1.00 40.02 H new ATOM 0 HA2 GLY A 36 -33.214 62.058 -30.453 1.00 11.52 H new ATOM 0 HA3 GLY A 36 -32.985 63.557 -31.332 1.00 11.52 H new ATOM 510 N LEU A 37 -30.805 62.402 -29.117 1.00 53.35 N ATOM 511 CA LEU A 37 -29.381 62.208 -28.870 1.00 21.43 C ATOM 512 C LEU A 37 -29.089 60.762 -28.480 1.00 44.10 C ATOM 513 O LEU A 37 -29.775 60.185 -27.636 1.00 23.53 O ATOM 514 CB LEU A 37 -28.901 63.152 -27.766 1.00 52.23 C ATOM 515 CG LEU A 37 -29.725 63.152 -26.478 1.00 4.12 C ATOM 516 CD1 LEU A 37 -29.476 61.878 -25.685 1.00 44.23 C ATOM 517 CD2 LEU A 37 -29.399 64.378 -25.637 1.00 31.23 C ATOM 0 H LEU A 37 -31.408 62.133 -28.340 1.00 53.35 H new ATOM 0 HA LEU A 37 -28.844 62.433 -29.791 1.00 21.43 H new ATOM 0 HB2 LEU A 37 -27.872 62.893 -27.516 1.00 52.23 H new ATOM 0 HB3 LEU A 37 -28.886 64.167 -28.164 1.00 52.23 H new ATOM 0 HG LEU A 37 -30.781 63.189 -26.745 1.00 4.12 H new ATOM 0 HD11 LEU A 37 -30.071 61.896 -24.772 1.00 44.23 H new ATOM 0 HD12 LEU A 37 -29.760 61.014 -26.286 1.00 44.23 H new ATOM 0 HD13 LEU A 37 -28.419 61.810 -25.428 1.00 44.23 H new ATOM 0 HD21 LEU A 37 -29.994 64.362 -24.724 1.00 31.23 H new ATOM 0 HD22 LEU A 37 -28.340 64.371 -25.380 1.00 31.23 H new ATOM 0 HD23 LEU A 37 -29.629 65.280 -26.204 1.00 31.23 H new ATOM 529 N LEU A 38 -28.065 60.184 -29.099 1.00 32.44 N ATOM 530 CA LEU A 38 -27.680 58.806 -28.815 1.00 63.51 C ATOM 531 C LEU A 38 -27.415 58.609 -27.326 1.00 13.53 C ATOM 532 O LEU A 38 -26.658 59.353 -26.701 1.00 54.34 O ATOM 533 CB LEU A 38 -26.435 58.427 -29.620 1.00 0.52 C ATOM 534 CG LEU A 38 -26.207 56.932 -29.840 1.00 62.41 C ATOM 535 CD1 LEU A 38 -27.233 56.373 -30.814 1.00 64.01 C ATOM 536 CD2 LEU A 38 -24.794 56.676 -30.346 1.00 14.35 C ATOM 0 H LEU A 38 -27.487 60.648 -29.800 1.00 32.44 H new ATOM 0 HA LEU A 38 -28.506 58.158 -29.107 1.00 63.51 H new ATOM 0 HB2 LEU A 38 -26.495 58.912 -30.594 1.00 0.52 H new ATOM 0 HB3 LEU A 38 -25.561 58.837 -29.114 1.00 0.52 H new ATOM 0 HG LEU A 38 -26.327 56.422 -28.884 1.00 62.41 H new ATOM 0 HD11 LEU A 38 -27.055 55.307 -30.958 1.00 64.01 H new ATOM 0 HD12 LEU A 38 -28.235 56.522 -30.412 1.00 64.01 H new ATOM 0 HD13 LEU A 38 -27.145 56.888 -31.770 1.00 64.01 H new ATOM 0 HD21 LEU A 38 -24.650 55.606 -30.497 1.00 14.35 H new ATOM 0 HD22 LEU A 38 -24.645 57.199 -31.291 1.00 14.35 H new ATOM 0 HD23 LEU A 38 -24.074 57.039 -29.613 1.00 14.35 H new ATOM 548 N PRO A 39 -28.051 57.583 -26.742 1.00 12.14 N ATOM 549 CA PRO A 39 -27.898 57.263 -25.319 1.00 53.41 C ATOM 550 C PRO A 39 -26.512 56.717 -24.994 1.00 13.45 C ATOM 551 O PRO A 39 -25.882 56.064 -25.824 1.00 52.13 O ATOM 552 CB PRO A 39 -28.965 56.192 -25.080 1.00 21.13 C ATOM 553 CG PRO A 39 -29.175 55.562 -26.413 1.00 52.24 C ATOM 554 CD PRO A 39 -28.968 56.655 -27.425 1.00 12.42 C ATOM 0 HA PRO A 39 -28.011 58.145 -24.688 1.00 53.41 H new ATOM 0 HB2 PRO A 39 -28.633 55.460 -24.344 1.00 21.13 H new ATOM 0 HB3 PRO A 39 -29.888 56.630 -24.700 1.00 21.13 H new ATOM 0 HG2 PRO A 39 -28.473 54.744 -26.573 1.00 52.24 H new ATOM 0 HG3 PRO A 39 -30.177 55.141 -26.492 1.00 52.24 H new ATOM 0 HD2 PRO A 39 -28.536 56.271 -28.349 1.00 12.42 H new ATOM 0 HD3 PRO A 39 -29.907 57.140 -27.690 1.00 12.42 H new ATOM 562 N GLU A 40 -26.044 56.990 -23.779 1.00 72.54 N ATOM 563 CA GLU A 40 -24.732 56.525 -23.346 1.00 21.15 C ATOM 564 C GLU A 40 -24.615 55.010 -23.492 1.00 11.41 C ATOM 565 O GLU A 40 -25.611 54.292 -23.582 1.00 64.41 O ATOM 566 CB GLU A 40 -24.478 56.929 -21.892 1.00 32.24 C ATOM 567 CG GLU A 40 -23.862 58.310 -21.742 1.00 72.32 C ATOM 568 CD GLU A 40 -24.090 58.904 -20.366 1.00 4.12 C ATOM 569 OE1 GLU A 40 -25.194 59.435 -20.125 1.00 32.34 O ATOM 570 OE2 GLU A 40 -23.164 58.839 -19.530 1.00 42.15 O ATOM 0 H GLU A 40 -26.553 57.530 -23.079 1.00 72.54 H new ATOM 0 HA GLU A 40 -23.981 56.993 -23.983 1.00 21.15 H new ATOM 0 HB2 GLU A 40 -25.421 56.900 -21.346 1.00 32.24 H new ATOM 0 HB3 GLU A 40 -23.819 56.194 -21.430 1.00 32.24 H new ATOM 0 HG2 GLU A 40 -22.791 58.249 -21.934 1.00 72.32 H new ATOM 0 HG3 GLU A 40 -24.284 58.976 -22.495 1.00 72.32 H new ATOM 577 N PRO A 41 -23.370 54.513 -23.517 1.00 3.12 N ATOM 578 CA PRO A 41 -23.092 53.080 -23.652 1.00 51.11 C ATOM 579 C PRO A 41 -23.487 52.293 -22.407 1.00 44.11 C ATOM 580 O PRO A 41 -23.269 51.084 -22.331 1.00 31.32 O ATOM 581 CB PRO A 41 -21.576 53.030 -23.858 1.00 51.41 C ATOM 582 CG PRO A 41 -21.066 54.274 -23.217 1.00 3.42 C ATOM 583 CD PRO A 41 -22.137 55.311 -23.414 1.00 44.41 C ATOM 0 HA PRO A 41 -23.661 52.630 -24.465 1.00 51.11 H new ATOM 0 HB2 PRO A 41 -21.143 52.142 -23.398 1.00 51.41 H new ATOM 0 HB3 PRO A 41 -21.321 52.997 -24.917 1.00 51.41 H new ATOM 0 HG2 PRO A 41 -20.868 54.114 -22.157 1.00 3.42 H new ATOM 0 HG3 PRO A 41 -20.128 54.591 -23.672 1.00 3.42 H new ATOM 0 HD2 PRO A 41 -22.179 56.009 -22.578 1.00 44.41 H new ATOM 0 HD3 PRO A 41 -21.964 55.901 -24.314 1.00 44.41 H new ATOM 591 N ASP A 42 -24.068 52.986 -21.434 1.00 45.32 N ATOM 592 CA ASP A 42 -24.494 52.351 -20.193 1.00 10.55 C ATOM 593 C ASP A 42 -25.837 52.908 -19.731 1.00 12.30 C ATOM 594 O ASP A 42 -25.909 54.013 -19.193 1.00 34.54 O ATOM 595 CB ASP A 42 -23.441 52.556 -19.102 1.00 52.32 C ATOM 596 CG ASP A 42 -22.830 51.250 -18.635 1.00 0.02 C ATOM 597 OD1 ASP A 42 -23.592 50.358 -18.205 1.00 3.41 O ATOM 598 OD2 ASP A 42 -21.590 51.119 -18.700 1.00 20.12 O ATOM 0 H ASP A 42 -24.255 53.988 -21.481 1.00 45.32 H new ATOM 0 HA ASP A 42 -24.608 51.283 -20.381 1.00 10.55 H new ATOM 0 HB2 ASP A 42 -22.653 53.208 -19.479 1.00 52.32 H new ATOM 0 HB3 ASP A 42 -23.896 53.065 -18.253 1.00 52.32 H new ATOM 603 N GLN A 43 -26.898 52.137 -19.947 1.00 24.42 N ATOM 604 CA GLN A 43 -28.238 52.554 -19.554 1.00 53.33 C ATOM 605 C GLN A 43 -28.281 52.929 -18.076 1.00 71.45 C ATOM 606 O GLN A 43 -29.178 53.646 -17.634 1.00 35.44 O ATOM 607 CB GLN A 43 -29.247 51.440 -19.840 1.00 24.12 C ATOM 608 CG GLN A 43 -29.306 50.380 -18.752 1.00 63.41 C ATOM 609 CD GLN A 43 -29.080 48.980 -19.289 1.00 33.13 C ATOM 610 OE1 GLN A 43 -29.994 48.155 -19.307 1.00 31.23 O ATOM 611 NE2 GLN A 43 -27.859 48.704 -19.730 1.00 45.41 N ATOM 0 H GLN A 43 -26.855 51.220 -20.392 1.00 24.42 H new ATOM 0 HA GLN A 43 -28.503 53.434 -20.140 1.00 53.33 H new ATOM 0 HB2 GLN A 43 -30.237 51.880 -19.961 1.00 24.12 H new ATOM 0 HB3 GLN A 43 -28.992 50.964 -20.787 1.00 24.12 H new ATOM 0 HG2 GLN A 43 -28.554 50.600 -17.994 1.00 63.41 H new ATOM 0 HG3 GLN A 43 -30.277 50.424 -18.259 1.00 63.41 H new ATOM 0 HE21 GLN A 43 -27.131 49.418 -19.696 1.00 45.41 H new ATOM 0 HE22 GLN A 43 -27.648 47.778 -20.102 1.00 45.41 H new ATOM 620 N ARG A 44 -27.306 52.438 -17.318 1.00 41.15 N ATOM 621 CA ARG A 44 -27.233 52.720 -15.890 1.00 34.01 C ATOM 622 C ARG A 44 -27.701 54.141 -15.592 1.00 12.52 C ATOM 623 O ARG A 44 -28.426 54.378 -14.625 1.00 40.51 O ATOM 624 CB ARG A 44 -25.804 52.525 -15.382 1.00 4.11 C ATOM 625 CG ARG A 44 -25.666 51.403 -14.366 1.00 63.55 C ATOM 626 CD ARG A 44 -24.379 50.620 -14.573 1.00 64.50 C ATOM 627 NE ARG A 44 -23.209 51.355 -14.101 1.00 44.32 N ATOM 628 CZ ARG A 44 -21.960 51.031 -14.417 1.00 42.03 C ATOM 629 NH1 ARG A 44 -21.720 49.989 -15.202 1.00 12.51 N ATOM 630 NH2 ARG A 44 -20.948 51.750 -13.949 1.00 24.44 N ATOM 0 H ARG A 44 -26.556 51.843 -17.669 1.00 41.15 H new ATOM 0 HA ARG A 44 -27.893 52.023 -15.374 1.00 34.01 H new ATOM 0 HB2 ARG A 44 -25.151 52.318 -16.230 1.00 4.11 H new ATOM 0 HB3 ARG A 44 -25.457 53.455 -14.932 1.00 4.11 H new ATOM 0 HG2 ARG A 44 -25.682 51.819 -13.359 1.00 63.55 H new ATOM 0 HG3 ARG A 44 -26.520 50.730 -14.447 1.00 63.55 H new ATOM 0 HD2 ARG A 44 -24.445 49.668 -14.047 1.00 64.50 H new ATOM 0 HD3 ARG A 44 -24.260 50.391 -15.632 1.00 64.50 H new ATOM 0 HE ARG A 44 -23.359 52.162 -13.495 1.00 44.32 H new ATOM 0 HH11 ARG A 44 -22.495 49.434 -15.565 1.00 12.51 H new ATOM 0 HH12 ARG A 44 -20.760 49.742 -15.443 1.00 12.51 H new ATOM 0 HH21 ARG A 44 -21.129 52.553 -13.346 1.00 24.44 H new ATOM 0 HH22 ARG A 44 -19.989 51.500 -14.192 1.00 24.44 H new ATOM 644 N LYS A 45 -27.281 55.085 -16.428 1.00 73.42 N ATOM 645 CA LYS A 45 -27.657 56.483 -16.256 1.00 61.12 C ATOM 646 C LYS A 45 -27.580 57.234 -17.582 1.00 22.04 C ATOM 647 O LYS A 45 -26.495 57.590 -18.043 1.00 33.21 O ATOM 648 CB LYS A 45 -26.747 57.153 -15.224 1.00 52.43 C ATOM 649 CG LYS A 45 -27.402 58.318 -14.502 1.00 31.25 C ATOM 650 CD LYS A 45 -27.321 59.597 -15.317 1.00 42.22 C ATOM 651 CE LYS A 45 -28.516 60.501 -15.057 1.00 1.35 C ATOM 652 NZ LYS A 45 -28.222 61.522 -14.013 1.00 31.24 N ATOM 0 H LYS A 45 -26.679 54.907 -17.232 1.00 73.42 H new ATOM 0 HA LYS A 45 -28.687 56.516 -15.900 1.00 61.12 H new ATOM 0 HB2 LYS A 45 -26.435 56.410 -14.490 1.00 52.43 H new ATOM 0 HB3 LYS A 45 -25.844 57.506 -15.723 1.00 52.43 H new ATOM 0 HG2 LYS A 45 -28.446 58.080 -14.299 1.00 31.25 H new ATOM 0 HG3 LYS A 45 -26.916 58.469 -13.538 1.00 31.25 H new ATOM 0 HD2 LYS A 45 -26.401 60.128 -15.072 1.00 42.22 H new ATOM 0 HD3 LYS A 45 -27.274 59.351 -16.378 1.00 42.22 H new ATOM 0 HE2 LYS A 45 -28.802 61.000 -15.983 1.00 1.35 H new ATOM 0 HE3 LYS A 45 -29.368 59.897 -14.744 1.00 1.35 H new ATOM 0 HZ1 LYS A 45 -29.061 62.118 -13.865 1.00 31.24 H new ATOM 0 HZ2 LYS A 45 -27.974 61.046 -13.122 1.00 31.24 H new ATOM 0 HZ3 LYS A 45 -27.426 62.115 -14.322 1.00 31.24 H new ATOM 666 N VAL A 46 -28.738 57.473 -18.189 1.00 43.42 N ATOM 667 CA VAL A 46 -28.801 58.185 -19.460 1.00 73.33 C ATOM 668 C VAL A 46 -29.541 59.509 -19.312 1.00 54.24 C ATOM 669 O VAL A 46 -30.740 59.536 -19.029 1.00 44.12 O ATOM 670 CB VAL A 46 -29.497 57.338 -20.543 1.00 12.42 C ATOM 671 CG1 VAL A 46 -30.143 58.235 -21.588 1.00 71.23 C ATOM 672 CG2 VAL A 46 -28.507 56.381 -21.188 1.00 71.41 C ATOM 0 H VAL A 46 -29.645 57.184 -17.822 1.00 43.42 H new ATOM 0 HA VAL A 46 -27.773 58.379 -19.766 1.00 73.33 H new ATOM 0 HB VAL A 46 -30.282 56.748 -20.070 1.00 12.42 H new ATOM 0 HG11 VAL A 46 -30.630 57.620 -22.345 1.00 71.23 H new ATOM 0 HG12 VAL A 46 -30.884 58.876 -21.110 1.00 71.23 H new ATOM 0 HG13 VAL A 46 -29.379 58.853 -22.059 1.00 71.23 H new ATOM 0 HG21 VAL A 46 -29.015 55.791 -21.950 1.00 71.41 H new ATOM 0 HG22 VAL A 46 -27.699 56.949 -21.648 1.00 71.41 H new ATOM 0 HG23 VAL A 46 -28.096 55.716 -20.428 1.00 71.41 H new ATOM 682 N THR A 47 -28.820 60.609 -19.506 1.00 60.04 N ATOM 683 CA THR A 47 -29.407 61.938 -19.394 1.00 53.12 C ATOM 684 C THR A 47 -29.875 62.449 -20.752 1.00 71.11 C ATOM 685 O THR A 47 -29.114 62.379 -21.716 1.00 72.31 O ATOM 686 CB THR A 47 -28.407 62.945 -18.796 1.00 53.51 C ATOM 687 OG1 THR A 47 -27.738 62.363 -17.672 1.00 60.12 O ATOM 688 CG2 THR A 47 -29.116 64.221 -18.366 1.00 30.25 C ATOM 0 H THR A 47 -27.828 60.605 -19.742 1.00 60.04 H new ATOM 0 HA THR A 47 -30.265 61.849 -18.727 1.00 53.12 H new ATOM 0 HB THR A 47 -27.675 63.196 -19.564 1.00 53.51 H new ATOM 0 HG1 THR A 47 -27.103 63.009 -17.299 1.00 60.12 H new ATOM 0 HG21 THR A 47 -28.390 64.917 -17.947 1.00 30.25 H new ATOM 0 HG22 THR A 47 -29.599 64.677 -19.230 1.00 30.25 H new ATOM 0 HG23 THR A 47 -29.868 63.984 -17.613 1.00 30.25 H new ATOM 696 N CYS A 48 -31.102 62.947 -20.799 1.00 60.12 N ATOM 697 CA CYS A 48 -31.653 63.464 -22.040 1.00 62.45 C ATOM 698 C CYS A 48 -31.036 64.839 -22.304 1.00 33.11 C ATOM 699 O CYS A 48 -31.047 65.354 -23.421 1.00 50.51 O ATOM 700 CB CYS A 48 -33.181 63.521 -22.000 1.00 52.53 C ATOM 701 SG CYS A 48 -33.767 65.100 -22.718 1.00 22.21 S ATOM 0 H CYS A 48 -31.730 63.003 -19.997 1.00 60.12 H new ATOM 0 HA CYS A 48 -31.402 62.792 -22.860 1.00 62.45 H new ATOM 0 HB2 CYS A 48 -33.599 62.682 -22.556 1.00 52.53 H new ATOM 0 HB3 CYS A 48 -33.530 63.428 -20.972 1.00 52.53 H new ATOM 0 HG CYS A 48 -34.833 65.494 -22.088 1.00 22.21 H new ATOM 706 N GLU A 49 -30.495 65.425 -21.241 1.00 23.24 N ATOM 707 CA GLU A 49 -29.868 66.739 -21.329 1.00 71.54 C ATOM 708 C GLU A 49 -28.541 66.659 -22.079 1.00 33.10 C ATOM 709 O GLU A 49 -28.370 67.279 -23.128 1.00 31.42 O ATOM 710 CB GLU A 49 -29.642 67.316 -19.931 1.00 14.14 C ATOM 711 CG GLU A 49 -30.779 67.031 -18.964 1.00 31.24 C ATOM 712 CD GLU A 49 -30.980 68.145 -17.955 1.00 33.23 C ATOM 713 OE1 GLU A 49 -29.985 68.808 -17.596 1.00 31.11 O ATOM 714 OE2 GLU A 49 -32.134 68.353 -17.524 1.00 51.23 O ATOM 0 H GLU A 49 -30.478 65.011 -20.309 1.00 23.24 H new ATOM 0 HA GLU A 49 -30.539 67.397 -21.881 1.00 71.54 H new ATOM 0 HB2 GLU A 49 -28.718 66.906 -19.523 1.00 14.14 H new ATOM 0 HB3 GLU A 49 -29.505 68.394 -20.010 1.00 14.14 H new ATOM 0 HG2 GLU A 49 -31.701 66.885 -19.526 1.00 31.24 H new ATOM 0 HG3 GLU A 49 -30.577 66.099 -18.436 1.00 31.24 H new ATOM 775 N GLY A 55 -32.230 70.379 -21.404 1.00 50.40 N ATOM 776 CA GLY A 55 -32.070 69.447 -20.303 1.00 42.43 C ATOM 777 C GLY A 55 -33.377 69.161 -19.591 1.00 42.10 C ATOM 778 O GLY A 55 -33.886 70.040 -18.898 1.00 10.25 O ATOM 0 HA2 GLY A 55 -31.653 68.513 -20.679 1.00 42.43 H new ATOM 0 HA3 GLY A 55 -31.352 69.852 -19.590 1.00 42.43 H new ATOM 782 N CYS A 56 -33.893 67.954 -19.771 1.00 50.22 N ATOM 783 CA CYS A 56 -35.144 67.573 -19.137 1.00 64.23 C ATOM 784 C CYS A 56 -34.918 67.517 -17.625 1.00 71.10 C ATOM 785 O CYS A 56 -35.608 68.164 -16.838 1.00 23.41 O ATOM 786 CB CYS A 56 -35.674 66.246 -19.685 1.00 2.13 C ATOM 787 SG CYS A 56 -36.725 66.550 -21.152 1.00 24.21 S ATOM 0 H CYS A 56 -33.468 67.227 -20.347 1.00 50.22 H new ATOM 0 HA CYS A 56 -35.910 68.315 -19.361 1.00 64.23 H new ATOM 0 HB2 CYS A 56 -34.842 65.595 -19.952 1.00 2.13 H new ATOM 0 HB3 CYS A 56 -36.249 65.729 -18.916 1.00 2.13 H new ATOM 0 HG CYS A 56 -36.772 65.475 -21.882 1.00 24.21 H new ATOM 792 N GLY A 57 -33.927 66.721 -17.234 1.00 12.33 N ATOM 793 CA GLY A 57 -33.605 66.575 -15.826 1.00 71.02 C ATOM 794 C GLY A 57 -33.980 65.210 -15.285 1.00 23.34 C ATOM 795 O GLY A 57 -33.788 64.929 -14.101 1.00 53.41 O ATOM 0 H GLY A 57 -33.342 66.175 -17.867 1.00 12.33 H new ATOM 0 HA2 GLY A 57 -32.537 66.739 -15.682 1.00 71.02 H new ATOM 0 HA3 GLY A 57 -34.126 67.344 -15.256 1.00 71.02 H new ATOM 799 N PHE A 58 -34.517 64.358 -16.152 1.00 23.23 N ATOM 800 CA PHE A 58 -34.922 63.015 -15.753 1.00 61.11 C ATOM 801 C PHE A 58 -34.330 61.967 -16.691 1.00 45.21 C ATOM 802 O PHE A 58 -34.813 61.772 -17.806 1.00 34.04 O ATOM 803 CB PHE A 58 -36.448 62.902 -15.742 1.00 62.24 C ATOM 804 CG PHE A 58 -36.949 61.614 -15.154 1.00 13.35 C ATOM 805 CD1 PHE A 58 -36.911 60.440 -15.888 1.00 22.13 C ATOM 806 CD2 PHE A 58 -37.460 61.579 -13.866 1.00 23.42 C ATOM 807 CE1 PHE A 58 -37.371 59.253 -15.349 1.00 12.34 C ATOM 808 CE2 PHE A 58 -37.921 60.395 -13.321 1.00 50.04 C ATOM 809 CZ PHE A 58 -37.878 59.231 -14.064 1.00 41.21 C ATOM 0 H PHE A 58 -34.682 64.574 -17.135 1.00 23.23 H new ATOM 0 HA PHE A 58 -34.544 62.832 -14.747 1.00 61.11 H new ATOM 0 HB2 PHE A 58 -36.862 63.736 -15.176 1.00 62.24 H new ATOM 0 HB3 PHE A 58 -36.819 62.995 -16.763 1.00 62.24 H new ATOM 0 HD1 PHE A 58 -36.517 60.452 -16.894 1.00 22.13 H new ATOM 0 HD2 PHE A 58 -37.498 62.487 -13.282 1.00 23.42 H new ATOM 0 HE1 PHE A 58 -37.334 58.344 -15.931 1.00 12.34 H new ATOM 0 HE2 PHE A 58 -38.314 60.380 -12.315 1.00 50.04 H new ATOM 0 HZ PHE A 58 -38.240 58.306 -13.641 1.00 41.21 H new ATOM 819 N ALA A 59 -33.279 61.296 -16.231 1.00 4.41 N ATOM 820 CA ALA A 59 -32.621 60.268 -17.027 1.00 25.11 C ATOM 821 C ALA A 59 -33.564 59.103 -17.307 1.00 51.35 C ATOM 822 O ALA A 59 -34.509 58.862 -16.556 1.00 55.34 O ATOM 823 CB ALA A 59 -31.367 59.775 -16.320 1.00 5.20 C ATOM 0 H ALA A 59 -32.865 61.446 -15.311 1.00 4.41 H new ATOM 0 HA ALA A 59 -32.337 60.710 -17.982 1.00 25.11 H new ATOM 0 HB1 ALA A 59 -30.886 59.007 -16.926 1.00 5.20 H new ATOM 0 HB2 ALA A 59 -30.679 60.608 -16.176 1.00 5.20 H new ATOM 0 HB3 ALA A 59 -31.637 59.356 -15.351 1.00 5.20 H new ATOM 829 N PHE A 60 -33.302 58.384 -18.394 1.00 21.24 N ATOM 830 CA PHE A 60 -34.129 57.245 -18.774 1.00 73.13 C ATOM 831 C PHE A 60 -33.272 56.006 -19.014 1.00 22.44 C ATOM 832 O PHE A 60 -32.047 56.100 -18.957 1.00 23.02 O ATOM 833 CB PHE A 60 -34.936 57.572 -20.033 1.00 30.53 C ATOM 834 CG PHE A 60 -34.102 58.128 -21.152 1.00 34.44 C ATOM 835 CD1 PHE A 60 -33.527 59.383 -21.046 1.00 45.32 C ATOM 836 CD2 PHE A 60 -33.895 57.395 -22.309 1.00 73.31 C ATOM 837 CE1 PHE A 60 -32.759 59.898 -22.074 1.00 25.12 C ATOM 838 CE2 PHE A 60 -33.128 57.904 -23.340 1.00 30.23 C ATOM 839 CZ PHE A 60 -32.560 59.157 -23.223 1.00 10.45 C ATOM 0 H PHE A 60 -32.524 58.570 -19.027 1.00 21.24 H new ATOM 0 HA PHE A 60 -34.816 57.037 -17.954 1.00 73.13 H new ATOM 0 HB2 PHE A 60 -35.437 56.668 -20.379 1.00 30.53 H new ATOM 0 HB3 PHE A 60 -35.715 58.291 -19.779 1.00 30.53 H new ATOM 0 HD1 PHE A 60 -33.680 59.966 -20.150 1.00 45.32 H new ATOM 0 HD2 PHE A 60 -34.338 56.415 -22.407 1.00 73.31 H new ATOM 0 HE1 PHE A 60 -32.315 60.878 -21.979 1.00 25.12 H new ATOM 0 HE2 PHE A 60 -32.973 57.322 -24.236 1.00 30.23 H new ATOM 0 HZ PHE A 60 -31.961 59.557 -24.028 1.00 10.45 H new ATOM 849 N CYS A 61 -33.927 54.883 -19.272 1.00 41.44 N ATOM 850 CA CYS A 61 -33.215 53.640 -19.516 1.00 41.51 C ATOM 851 C CYS A 61 -33.131 53.423 -21.028 1.00 51.33 C ATOM 852 O CYS A 61 -34.137 53.283 -21.724 1.00 11.01 O ATOM 853 CB CYS A 61 -33.879 52.459 -18.806 1.00 13.31 C ATOM 854 SG CYS A 61 -33.164 50.885 -19.406 1.00 51.41 S ATOM 0 H CYS A 61 -34.943 54.808 -19.317 1.00 41.44 H new ATOM 0 HA CYS A 61 -32.208 53.708 -19.103 1.00 41.51 H new ATOM 0 HB2 CYS A 61 -33.737 52.545 -17.729 1.00 13.31 H new ATOM 0 HB3 CYS A 61 -34.954 52.472 -18.988 1.00 13.31 H new ATOM 0 HG CYS A 61 -34.112 50.127 -19.870 1.00 51.41 H new ATOM 859 N ARG A 62 -31.899 53.399 -21.525 1.00 24.33 N ATOM 860 CA ARG A 62 -31.652 53.202 -22.948 1.00 51.01 C ATOM 861 C ARG A 62 -32.103 51.813 -23.391 1.00 51.32 C ATOM 862 O ARG A 62 -32.624 51.642 -24.493 1.00 3.01 O ATOM 863 CB ARG A 62 -30.167 53.392 -23.261 1.00 63.52 C ATOM 864 CG ARG A 62 -29.756 52.845 -24.619 1.00 23.35 C ATOM 865 CD ARG A 62 -28.244 52.730 -24.739 1.00 11.25 C ATOM 866 NE ARG A 62 -27.809 52.667 -26.131 1.00 42.32 N ATOM 867 CZ ARG A 62 -26.565 52.383 -26.500 1.00 62.11 C ATOM 868 NH1 ARG A 62 -25.638 52.136 -25.585 1.00 12.15 N ATOM 869 NH2 ARG A 62 -26.246 52.344 -27.788 1.00 2.44 N ATOM 0 H ARG A 62 -31.056 53.514 -20.963 1.00 24.33 H new ATOM 0 HA ARG A 62 -32.230 53.945 -23.498 1.00 51.01 H new ATOM 0 HB2 ARG A 62 -29.929 54.455 -23.220 1.00 63.52 H new ATOM 0 HB3 ARG A 62 -29.576 52.902 -22.487 1.00 63.52 H new ATOM 0 HG2 ARG A 62 -30.210 51.866 -24.770 1.00 23.35 H new ATOM 0 HG3 ARG A 62 -30.136 53.497 -25.405 1.00 23.35 H new ATOM 0 HD2 ARG A 62 -27.776 53.585 -24.251 1.00 11.25 H new ATOM 0 HD3 ARG A 62 -27.905 51.838 -24.213 1.00 11.25 H new ATOM 0 HE ARG A 62 -28.498 52.851 -26.860 1.00 42.32 H new ATOM 0 HH11 ARG A 62 -25.879 52.164 -24.594 1.00 12.15 H new ATOM 0 HH12 ARG A 62 -24.684 51.918 -25.872 1.00 12.15 H new ATOM 0 HH21 ARG A 62 -26.956 52.532 -28.495 1.00 2.44 H new ATOM 0 HH22 ARG A 62 -25.290 52.126 -28.070 1.00 2.44 H new ATOM 883 N GLU A 63 -31.899 50.826 -22.525 1.00 23.20 N ATOM 884 CA GLU A 63 -32.283 49.452 -22.829 1.00 13.45 C ATOM 885 C GLU A 63 -33.715 49.392 -23.352 1.00 35.51 C ATOM 886 O GLU A 63 -33.952 48.775 -24.390 1.00 14.24 O ATOM 887 CB GLU A 63 -32.146 48.574 -21.583 1.00 61.35 C ATOM 888 CG GLU A 63 -31.967 47.098 -21.897 1.00 20.22 C ATOM 889 CD GLU A 63 -30.649 46.803 -22.586 1.00 42.31 C ATOM 890 OE1 GLU A 63 -29.717 47.625 -22.458 1.00 63.31 O ATOM 891 OE2 GLU A 63 -30.549 45.753 -23.253 1.00 72.43 O ATOM 0 H GLU A 63 -31.470 50.951 -21.608 1.00 23.20 H new ATOM 0 HA GLU A 63 -31.615 49.077 -23.604 1.00 13.45 H new ATOM 0 HB2 GLU A 63 -31.294 48.919 -20.998 1.00 61.35 H new ATOM 0 HB3 GLU A 63 -33.032 48.700 -20.961 1.00 61.35 H new ATOM 0 HG2 GLU A 63 -32.025 46.524 -20.972 1.00 20.22 H new ATOM 0 HG3 GLU A 63 -32.787 46.764 -22.532 1.00 20.22 H new ATOM 898 N CYS A 64 -34.628 50.025 -22.630 1.00 75.30 N ATOM 899 CA CYS A 64 -36.025 50.034 -23.031 1.00 10.20 C ATOM 900 C CYS A 64 -36.381 51.446 -23.500 1.00 45.33 C ATOM 901 O CYS A 64 -37.524 51.755 -23.835 1.00 14.43 O ATOM 902 CB CYS A 64 -36.941 49.561 -21.901 1.00 33.32 C ATOM 903 SG CYS A 64 -36.601 50.516 -20.378 1.00 15.53 S ATOM 0 H CYS A 64 -34.428 50.535 -21.770 1.00 75.30 H new ATOM 0 HA CYS A 64 -36.175 49.331 -23.850 1.00 10.20 H new ATOM 0 HB2 CYS A 64 -37.984 49.684 -22.192 1.00 33.32 H new ATOM 0 HB3 CYS A 64 -36.785 48.498 -21.716 1.00 33.32 H new ATOM 0 HG CYS A 64 -36.847 49.776 -19.338 1.00 15.53 H new ATOM 908 N LYS A 65 -35.366 52.304 -23.518 1.00 11.21 N ATOM 909 CA LYS A 65 -35.541 53.688 -23.942 1.00 13.44 C ATOM 910 C LYS A 65 -36.801 54.290 -23.328 1.00 35.11 C ATOM 911 O LYS A 65 -37.451 55.142 -23.933 1.00 42.10 O ATOM 912 CB LYS A 65 -35.615 53.771 -25.468 1.00 33.40 C ATOM 913 CG LYS A 65 -36.399 52.634 -26.101 1.00 53.10 C ATOM 914 CD LYS A 65 -36.359 52.706 -27.618 1.00 63.13 C ATOM 915 CE LYS A 65 -37.742 52.948 -28.202 1.00 72.31 C ATOM 916 NZ LYS A 65 -37.876 52.373 -29.569 1.00 64.42 N ATOM 0 H LYS A 65 -34.413 52.065 -23.244 1.00 11.21 H new ATOM 0 HA LYS A 65 -34.680 54.259 -23.595 1.00 13.44 H new ATOM 0 HB2 LYS A 65 -36.073 54.719 -25.750 1.00 33.40 H new ATOM 0 HB3 LYS A 65 -34.603 53.773 -25.873 1.00 33.40 H new ATOM 0 HG2 LYS A 65 -35.989 51.680 -25.770 1.00 53.10 H new ATOM 0 HG3 LYS A 65 -37.434 52.671 -25.761 1.00 53.10 H new ATOM 0 HD2 LYS A 65 -35.687 53.507 -27.928 1.00 63.13 H new ATOM 0 HD3 LYS A 65 -35.952 51.777 -28.017 1.00 63.13 H new ATOM 0 HE2 LYS A 65 -38.494 52.508 -27.548 1.00 72.31 H new ATOM 0 HE3 LYS A 65 -37.938 54.020 -28.238 1.00 72.31 H new ATOM 0 HZ1 LYS A 65 -38.833 52.559 -29.932 1.00 64.42 H new ATOM 0 HZ2 LYS A 65 -37.175 52.811 -30.200 1.00 64.42 H new ATOM 0 HZ3 LYS A 65 -37.714 51.346 -29.531 1.00 64.42 H new ATOM 930 N GLU A 66 -37.140 53.841 -22.123 1.00 42.40 N ATOM 931 CA GLU A 66 -38.322 54.337 -21.428 1.00 52.14 C ATOM 932 C GLU A 66 -37.939 55.002 -20.109 1.00 54.24 C ATOM 933 O GLU A 66 -36.764 55.060 -19.749 1.00 50.25 O ATOM 934 CB GLU A 66 -39.305 53.194 -21.169 1.00 74.31 C ATOM 935 CG GLU A 66 -40.716 53.482 -21.654 1.00 51.43 C ATOM 936 CD GLU A 66 -41.673 52.338 -21.380 1.00 42.24 C ATOM 937 OE1 GLU A 66 -41.244 51.169 -21.478 1.00 53.51 O ATOM 938 OE2 GLU A 66 -42.851 52.612 -21.068 1.00 5.30 O ATOM 0 H GLU A 66 -36.613 53.135 -21.609 1.00 42.40 H new ATOM 0 HA GLU A 66 -38.801 55.081 -22.064 1.00 52.14 H new ATOM 0 HB2 GLU A 66 -38.938 52.293 -21.660 1.00 74.31 H new ATOM 0 HB3 GLU A 66 -39.333 52.986 -20.099 1.00 74.31 H new ATOM 0 HG2 GLU A 66 -41.086 54.384 -21.168 1.00 51.43 H new ATOM 0 HG3 GLU A 66 -40.694 53.683 -22.725 1.00 51.43 H new ATOM 945 N ALA A 67 -38.941 55.503 -19.394 1.00 2.42 N ATOM 946 CA ALA A 67 -38.710 56.163 -18.115 1.00 14.14 C ATOM 947 C ALA A 67 -37.879 55.285 -17.186 1.00 32.43 C ATOM 948 O ALA A 67 -38.178 54.105 -16.999 1.00 62.25 O ATOM 949 CB ALA A 67 -40.036 56.522 -17.459 1.00 61.52 C ATOM 0 H ALA A 67 -39.920 55.464 -19.679 1.00 2.42 H new ATOM 0 HA ALA A 67 -38.150 57.079 -18.303 1.00 14.14 H new ATOM 0 HB1 ALA A 67 -39.848 57.014 -16.505 1.00 61.52 H new ATOM 0 HB2 ALA A 67 -40.594 57.194 -18.111 1.00 61.52 H new ATOM 0 HB3 ALA A 67 -40.616 55.615 -17.291 1.00 61.52 H new ATOM 955 N TYR A 68 -36.835 55.867 -16.606 1.00 74.40 N ATOM 956 CA TYR A 68 -35.959 55.135 -15.699 1.00 0.43 C ATOM 957 C TYR A 68 -36.764 54.442 -14.604 1.00 54.01 C ATOM 958 O TYR A 68 -37.442 55.093 -13.809 1.00 14.23 O ATOM 959 CB TYR A 68 -34.935 56.083 -15.071 1.00 62.44 C ATOM 960 CG TYR A 68 -33.710 55.379 -14.533 1.00 45.10 C ATOM 961 CD1 TYR A 68 -33.743 54.721 -13.310 1.00 10.11 C ATOM 962 CD2 TYR A 68 -32.518 55.372 -15.248 1.00 73.44 C ATOM 963 CE1 TYR A 68 -32.626 54.078 -12.814 1.00 23.20 C ATOM 964 CE2 TYR A 68 -31.396 54.730 -14.761 1.00 33.40 C ATOM 965 CZ TYR A 68 -31.455 54.085 -13.543 1.00 61.42 C ATOM 966 OH TYR A 68 -30.340 53.444 -13.053 1.00 71.33 O ATOM 0 H TYR A 68 -36.575 56.843 -16.748 1.00 74.40 H new ATOM 0 HA TYR A 68 -35.435 54.374 -16.277 1.00 0.43 H new ATOM 0 HB2 TYR A 68 -34.625 56.815 -15.816 1.00 62.44 H new ATOM 0 HB3 TYR A 68 -35.412 56.635 -14.261 1.00 62.44 H new ATOM 0 HD1 TYR A 68 -34.658 54.712 -12.737 1.00 10.11 H new ATOM 0 HD2 TYR A 68 -32.468 55.877 -16.201 1.00 73.44 H new ATOM 0 HE1 TYR A 68 -32.669 53.572 -11.861 1.00 23.20 H new ATOM 0 HE2 TYR A 68 -30.478 54.733 -15.330 1.00 33.40 H new ATOM 0 HH TYR A 68 -29.533 53.888 -13.388 1.00 71.33 H new ATOM 976 N HIS A 69 -36.684 53.116 -14.570 1.00 32.43 N ATOM 977 CA HIS A 69 -37.404 52.332 -13.572 1.00 72.22 C ATOM 978 C HIS A 69 -36.473 51.905 -12.441 1.00 54.21 C ATOM 979 O HIS A 69 -35.298 51.618 -12.667 1.00 54.43 O ATOM 980 CB HIS A 69 -38.036 51.100 -14.220 1.00 74.32 C ATOM 981 CG HIS A 69 -37.233 50.541 -15.354 1.00 73.40 C ATOM 982 ND1 HIS A 69 -35.894 50.463 -15.537 1.00 10.13 N flip ATOM 983 CD2 HIS A 69 -37.805 49.976 -16.475 1.00 34.02 C flip ATOM 984 CE1 HIS A 69 -35.684 49.858 -16.751 1.00 25.10 C flip ATOM 985 NE2 HIS A 69 -36.853 49.574 -17.297 1.00 43.15 N flip ATOM 0 H HIS A 69 -36.128 52.562 -15.221 1.00 32.43 H new ATOM 0 HA HIS A 69 -38.192 52.958 -13.153 1.00 72.22 H new ATOM 0 HB2 HIS A 69 -38.166 50.327 -13.462 1.00 74.32 H new ATOM 0 HB3 HIS A 69 -39.030 51.360 -14.583 1.00 74.32 H new ATOM 0 HD1 HIS A 69 -35.175 50.792 -14.893 1.00 10.13 H new ATOM 0 HD2 HIS A 69 -38.866 49.878 -16.653 1.00 34.02 H new ATOM 0 HE1 HIS A 69 -34.719 49.648 -17.189 1.00 25.10 H new ATOM 993 N GLU A 70 -37.007 51.867 -11.224 1.00 73.12 N ATOM 994 CA GLU A 70 -36.223 51.477 -10.059 1.00 21.15 C ATOM 995 C GLU A 70 -36.128 49.958 -9.950 1.00 33.32 C ATOM 996 O GLU A 70 -35.774 49.420 -8.902 1.00 5.34 O ATOM 997 CB GLU A 70 -36.842 52.053 -8.783 1.00 72.24 C ATOM 998 CG GLU A 70 -36.858 53.572 -8.747 1.00 32.21 C ATOM 999 CD GLU A 70 -38.200 54.131 -8.315 1.00 22.23 C ATOM 1000 OE1 GLU A 70 -38.839 53.522 -7.431 1.00 62.32 O ATOM 1001 OE2 GLU A 70 -38.611 55.176 -8.859 1.00 42.54 O ATOM 0 H GLU A 70 -37.978 52.101 -11.020 1.00 73.12 H new ATOM 0 HA GLU A 70 -35.217 51.879 -10.180 1.00 21.15 H new ATOM 0 HB2 GLU A 70 -37.863 51.685 -8.686 1.00 72.24 H new ATOM 0 HB3 GLU A 70 -36.287 51.683 -7.921 1.00 72.24 H new ATOM 0 HG2 GLU A 70 -36.085 53.924 -8.064 1.00 32.21 H new ATOM 0 HG3 GLU A 70 -36.609 53.958 -9.736 1.00 32.21 H new ATOM 1008 N GLY A 71 -36.449 49.271 -11.042 1.00 75.21 N ATOM 1009 CA GLY A 71 -36.395 47.821 -11.049 1.00 74.41 C ATOM 1010 C GLY A 71 -35.536 47.278 -12.174 1.00 31.13 C ATOM 1011 O GLY A 71 -34.333 47.083 -12.005 1.00 1.31 O ATOM 0 H GLY A 71 -36.746 49.693 -11.922 1.00 75.21 H new ATOM 0 HA2 GLY A 71 -36.002 47.471 -10.095 1.00 74.41 H new ATOM 0 HA3 GLY A 71 -37.405 47.423 -11.143 1.00 74.41 H new ATOM 1015 N GLU A 72 -36.156 47.032 -13.324 1.00 25.51 N ATOM 1016 CA GLU A 72 -35.439 46.505 -14.479 1.00 44.35 C ATOM 1017 C GLU A 72 -36.394 46.244 -15.640 1.00 54.31 C ATOM 1018 O GLU A 72 -37.554 45.908 -15.403 1.00 4.55 O ATOM 1019 CB GLU A 72 -34.705 45.215 -14.108 1.00 72.32 C ATOM 1020 CG GLU A 72 -33.243 45.205 -14.521 1.00 1.43 C ATOM 1021 CD GLU A 72 -32.312 44.908 -13.361 1.00 44.34 C ATOM 1022 OE1 GLU A 72 -32.759 44.262 -12.391 1.00 43.20 O ATOM 1023 OE2 GLU A 72 -31.135 45.322 -13.425 1.00 40.34 O ATOM 0 H GLU A 72 -37.152 47.189 -13.480 1.00 25.51 H new ATOM 0 HA GLU A 72 -34.709 47.252 -14.792 1.00 44.35 H new ATOM 0 HB2 GLU A 72 -34.770 45.067 -13.030 1.00 72.32 H new ATOM 0 HB3 GLU A 72 -35.212 44.371 -14.576 1.00 72.32 H new ATOM 0 HG2 GLU A 72 -33.095 44.459 -15.302 1.00 1.43 H new ATOM 0 HG3 GLU A 72 -32.984 46.172 -14.952 1.00 1.43 H new ATOM 1030 N CYS A 73 -35.893 46.403 -16.856 1.00 73.03 N ATOM 1031 CA CYS A 73 -36.711 46.183 -18.037 1.00 62.31 C ATOM 1032 C CYS A 73 -37.605 44.968 -17.782 1.00 74.02 C ATOM 1033 O CYS A 73 -38.801 44.965 -18.076 1.00 22.11 O ATOM 1034 CB CYS A 73 -35.855 46.007 -19.293 1.00 42.52 C ATOM 1035 SG CYS A 73 -34.657 47.384 -19.432 1.00 14.54 S ATOM 0 H CYS A 73 -34.931 46.682 -17.049 1.00 73.03 H new ATOM 0 HA CYS A 73 -37.333 47.059 -18.220 1.00 62.31 H new ATOM 0 HB2 CYS A 73 -35.325 45.056 -19.251 1.00 42.52 H new ATOM 0 HB3 CYS A 73 -36.493 45.978 -20.177 1.00 42.52 H new ATOM 0 HG CYS A 73 -35.282 48.470 -19.777 1.00 14.54 H new