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 150:sc= -0.567 USER MOD Set 1.2: A 64 CYS SG : rot -148:sc= 1.22 USER MOD Set 1.3: A 69 HIS :FLIP no HE2:sc= 0.9 F(o=-4!,f=1.3) USER MOD Set 1.4: A 73 CYS SG : rot -102:sc= -0.255 USER MOD Set 2.1: A 28 CYS SG : rot 110:sc= -1.27 USER MOD Set 2.2: A 33 CYS SG : rot 163:sc= 0.136 USER MOD Set 2.3: A 48 CYS SG : rot -165:sc= 0.644 USER MOD Set 2.4: A 56 CYS SG : rot 146:sc= 0.829 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -1.58 K(o=-1.6,f=-2.3!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -179:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 341 N MET A 23 -32.468 49.728 -28.577 1.00 75.03 N ATOM 342 CA MET A 23 -32.261 50.754 -27.562 1.00 30.43 C ATOM 343 C MET A 23 -31.388 51.883 -28.100 1.00 35.32 C ATOM 344 O MET A 23 -30.931 52.740 -27.346 1.00 4.32 O ATOM 345 CB MET A 23 -31.615 50.144 -26.316 1.00 51.34 C ATOM 346 CG MET A 23 -30.128 49.865 -26.476 1.00 72.31 C ATOM 347 SD MET A 23 -29.802 48.336 -27.374 1.00 41.23 S ATOM 348 CE MET A 23 -28.914 48.963 -28.799 1.00 2.34 C ATOM 0 HA MET A 23 -33.234 51.167 -27.294 1.00 30.43 H new ATOM 0 HB2 MET A 23 -31.761 50.820 -25.473 1.00 51.34 H new ATOM 0 HB3 MET A 23 -32.126 49.213 -26.070 1.00 51.34 H new ATOM 0 HG2 MET A 23 -29.660 50.698 -27.002 1.00 72.31 H new ATOM 0 HG3 MET A 23 -29.665 49.809 -25.491 1.00 72.31 H new ATOM 0 HE1 MET A 23 -28.642 48.134 -29.452 1.00 2.34 H new ATOM 0 HE2 MET A 23 -29.548 49.662 -29.344 1.00 2.34 H new ATOM 0 HE3 MET A 23 -28.010 49.475 -28.468 1.00 2.34 H new ATOM 358 N GLY A 24 -31.160 51.877 -29.410 1.00 72.55 N ATOM 359 CA GLY A 24 -30.343 52.905 -30.027 1.00 51.41 C ATOM 360 C GLY A 24 -31.167 53.916 -30.797 1.00 13.31 C ATOM 361 O GLY A 24 -32.145 53.560 -31.454 1.00 23.43 O ATOM 0 H GLY A 24 -31.527 51.178 -30.055 1.00 72.55 H new ATOM 0 HA2 GLY A 24 -29.769 53.420 -29.256 1.00 51.41 H new ATOM 0 HA3 GLY A 24 -29.624 52.438 -30.701 1.00 51.41 H new ATOM 365 N GLY A 25 -30.773 55.185 -30.715 1.00 72.22 N ATOM 366 CA GLY A 25 -31.496 56.232 -31.413 1.00 20.21 C ATOM 367 C GLY A 25 -32.766 56.639 -30.693 1.00 62.21 C ATOM 368 O GLY A 25 -33.839 56.693 -31.294 1.00 65.25 O ATOM 0 H GLY A 25 -29.967 55.505 -30.178 1.00 72.22 H new ATOM 0 HA2 GLY A 25 -30.850 57.103 -31.524 1.00 20.21 H new ATOM 0 HA3 GLY A 25 -31.745 55.890 -32.417 1.00 20.21 H new ATOM 372 N VAL A 26 -32.645 56.926 -29.401 1.00 34.24 N ATOM 373 CA VAL A 26 -33.793 57.331 -28.598 1.00 74.40 C ATOM 374 C VAL A 26 -33.903 58.849 -28.522 1.00 33.03 C ATOM 375 O VAL A 26 -32.897 59.559 -28.564 1.00 62.20 O ATOM 376 CB VAL A 26 -33.708 56.760 -27.170 1.00 5.30 C ATOM 377 CG1 VAL A 26 -32.482 57.303 -26.451 1.00 12.25 C ATOM 378 CG2 VAL A 26 -34.976 57.077 -26.392 1.00 11.22 C ATOM 0 H VAL A 26 -31.764 56.886 -28.888 1.00 34.24 H new ATOM 0 HA VAL A 26 -34.680 56.931 -29.089 1.00 74.40 H new ATOM 0 HB VAL A 26 -33.612 55.676 -27.236 1.00 5.30 H new ATOM 0 HG11 VAL A 26 -32.438 56.889 -25.444 1.00 12.25 H new ATOM 0 HG12 VAL A 26 -31.584 57.020 -26.999 1.00 12.25 H new ATOM 0 HG13 VAL A 26 -32.545 58.390 -26.394 1.00 12.25 H new ATOM 0 HG21 VAL A 26 -34.898 56.666 -25.386 1.00 11.22 H new ATOM 0 HG22 VAL A 26 -35.106 58.158 -26.333 1.00 11.22 H new ATOM 0 HG23 VAL A 26 -35.834 56.635 -26.899 1.00 11.22 H new ATOM 388 N LEU A 27 -35.131 59.344 -28.407 1.00 23.33 N ATOM 389 CA LEU A 27 -35.372 60.779 -28.323 1.00 13.15 C ATOM 390 C LEU A 27 -36.356 61.101 -27.202 1.00 54.32 C ATOM 391 O LEU A 27 -37.177 60.252 -26.859 1.00 42.42 O ATOM 392 CB LEU A 27 -35.910 61.304 -29.655 1.00 73.23 C ATOM 393 CG LEU A 27 -37.162 60.612 -30.193 1.00 74.42 C ATOM 394 CD1 LEU A 27 -38.415 61.350 -29.746 1.00 21.23 C ATOM 395 CD2 LEU A 27 -37.111 60.518 -31.711 1.00 13.13 C ATOM 0 H LEU A 27 -35.975 58.772 -28.370 1.00 23.33 H new ATOM 0 HA LEU A 27 -34.424 61.270 -28.102 1.00 13.15 H new ATOM 0 HB2 LEU A 27 -36.126 62.366 -29.543 1.00 73.23 H new ATOM 0 HB3 LEU A 27 -35.121 61.216 -30.402 1.00 73.23 H new ATOM 0 HG LEU A 27 -37.196 59.601 -29.787 1.00 74.42 H new ATOM 0 HD11 LEU A 27 -39.296 60.842 -30.139 1.00 21.23 H new ATOM 0 HD12 LEU A 27 -38.460 61.364 -28.657 1.00 21.23 H new ATOM 0 HD13 LEU A 27 -38.388 62.373 -30.121 1.00 21.23 H new ATOM 0 HD21 LEU A 27 -38.011 60.022 -32.075 1.00 13.13 H new ATOM 0 HD22 LEU A 27 -37.051 61.520 -32.136 1.00 13.13 H new ATOM 0 HD23 LEU A 27 -36.234 59.944 -32.011 1.00 13.13 H new ATOM 407 N CYS A 28 -36.255 62.308 -26.665 1.00 14.04 N ATOM 408 CA CYS A 28 -37.140 62.726 -25.590 1.00 32.40 C ATOM 409 C CYS A 28 -38.566 62.795 -26.143 1.00 62.31 C ATOM 410 O CYS A 28 -38.851 63.395 -27.180 1.00 32.14 O ATOM 411 CB CYS A 28 -36.700 64.057 -24.979 1.00 34.03 C ATOM 412 SG CYS A 28 -37.280 64.172 -23.247 1.00 51.23 S ATOM 0 H CYS A 28 -35.574 63.010 -26.954 1.00 14.04 H new ATOM 0 HA CYS A 28 -37.100 61.999 -24.779 1.00 32.40 H new ATOM 0 HB2 CYS A 28 -35.614 64.141 -25.014 1.00 34.03 H new ATOM 0 HB3 CYS A 28 -37.103 64.885 -25.562 1.00 34.03 H new ATOM 0 HG CYS A 28 -36.263 64.087 -22.442 1.00 51.23 H new ATOM 417 N PRO A 29 -39.488 62.149 -25.414 1.00 14.03 N ATOM 418 CA PRO A 29 -40.905 62.106 -25.787 1.00 61.21 C ATOM 419 C PRO A 29 -41.586 63.461 -25.630 1.00 51.32 C ATOM 420 O PRO A 29 -42.691 63.673 -26.133 1.00 65.34 O ATOM 421 CB PRO A 29 -41.500 61.092 -24.808 1.00 71.22 C ATOM 422 CG PRO A 29 -40.593 61.128 -23.628 1.00 32.15 C ATOM 423 CD PRO A 29 -39.219 61.411 -24.169 1.00 74.31 C ATOM 0 HA PRO A 29 -41.043 61.838 -26.834 1.00 61.21 H new ATOM 0 HB2 PRO A 29 -42.520 61.360 -24.532 1.00 71.22 H new ATOM 0 HB3 PRO A 29 -41.540 60.095 -25.246 1.00 71.22 H new ATOM 0 HG2 PRO A 29 -40.901 61.900 -22.923 1.00 32.15 H new ATOM 0 HG3 PRO A 29 -40.613 60.179 -23.091 1.00 32.15 H new ATOM 0 HD2 PRO A 29 -38.626 62.003 -23.471 1.00 74.31 H new ATOM 0 HD3 PRO A 29 -38.665 60.492 -24.358 1.00 74.31 H new ATOM 431 N ARG A 30 -40.923 64.375 -24.930 1.00 71.30 N ATOM 432 CA ARG A 30 -41.465 65.709 -24.706 1.00 23.30 C ATOM 433 C ARG A 30 -41.521 66.499 -26.010 1.00 41.35 C ATOM 434 O ARG A 30 -40.610 66.444 -26.838 1.00 13.00 O ATOM 435 CB ARG A 30 -40.619 66.462 -23.677 1.00 32.10 C ATOM 436 CG ARG A 30 -40.521 65.754 -22.336 1.00 62.54 C ATOM 437 CD ARG A 30 -41.812 65.883 -21.542 1.00 21.11 C ATOM 438 NE ARG A 30 -41.562 66.021 -20.109 1.00 52.44 N ATOM 439 CZ ARG A 30 -42.400 66.624 -19.274 1.00 31.43 C ATOM 440 NH1 ARG A 30 -43.535 67.138 -19.723 1.00 14.50 N ATOM 441 NH2 ARG A 30 -42.103 66.709 -17.983 1.00 2.12 N ATOM 0 H ARG A 30 -40.008 64.216 -24.508 1.00 71.30 H new ATOM 0 HA ARG A 30 -42.479 65.601 -24.322 1.00 23.30 H new ATOM 0 HB2 ARG A 30 -39.615 66.604 -24.078 1.00 32.10 H new ATOM 0 HB3 ARG A 30 -41.045 67.454 -23.525 1.00 32.10 H new ATOM 0 HG2 ARG A 30 -40.295 64.700 -22.496 1.00 62.54 H new ATOM 0 HG3 ARG A 30 -39.696 66.174 -21.761 1.00 62.54 H new ATOM 0 HD2 ARG A 30 -42.371 66.748 -21.897 1.00 21.11 H new ATOM 0 HD3 ARG A 30 -42.435 65.006 -21.718 1.00 21.11 H new ATOM 0 HE ARG A 30 -40.698 65.634 -19.730 1.00 52.44 H new ATOM 0 HH11 ARG A 30 -43.768 67.071 -20.714 1.00 14.50 H new ATOM 0 HH12 ARG A 30 -44.176 67.600 -19.078 1.00 14.50 H new ATOM 0 HH21 ARG A 30 -41.231 66.311 -17.633 1.00 2.12 H new ATOM 0 HH22 ARG A 30 -42.746 67.172 -17.341 1.00 2.12 H new ATOM 455 N PRO A 31 -42.614 67.253 -26.200 1.00 50.04 N ATOM 456 CA PRO A 31 -42.815 68.069 -27.401 1.00 1.21 C ATOM 457 C PRO A 31 -41.865 69.261 -27.459 1.00 33.42 C ATOM 458 O PRO A 31 -41.980 70.196 -26.669 1.00 42.34 O ATOM 459 CB PRO A 31 -44.263 68.545 -27.268 1.00 11.53 C ATOM 460 CG PRO A 31 -44.540 68.515 -25.805 1.00 3.43 C ATOM 461 CD PRO A 31 -43.739 67.367 -25.257 1.00 12.32 C ATOM 0 HA PRO A 31 -42.619 67.506 -28.313 1.00 1.21 H new ATOM 0 HB2 PRO A 31 -44.388 69.549 -27.674 1.00 11.53 H new ATOM 0 HB3 PRO A 31 -44.945 67.893 -27.813 1.00 11.53 H new ATOM 0 HG2 PRO A 31 -44.250 69.454 -25.333 1.00 3.43 H new ATOM 0 HG3 PRO A 31 -45.604 68.376 -25.612 1.00 3.43 H new ATOM 0 HD2 PRO A 31 -43.394 67.566 -24.242 1.00 12.32 H new ATOM 0 HD3 PRO A 31 -44.326 66.449 -25.220 1.00 12.32 H new ATOM 469 N GLY A 32 -40.926 69.217 -28.399 1.00 4.12 N ATOM 470 CA GLY A 32 -39.969 70.299 -28.542 1.00 0.43 C ATOM 471 C GLY A 32 -38.577 69.906 -28.090 1.00 32.34 C ATOM 472 O GLY A 32 -37.616 70.176 -28.808 1.00 62.33 O ATOM 0 H GLY A 32 -40.811 68.452 -29.064 1.00 4.12 H new ATOM 0 HA2 GLY A 32 -39.934 70.613 -29.585 1.00 0.43 H new ATOM 0 HA3 GLY A 32 -40.307 71.158 -27.962 1.00 0.43 H new ATOM 476 N CYS A 33 -38.490 69.283 -26.923 1.00 55.02 N ATOM 477 CA CYS A 33 -37.205 68.862 -26.393 1.00 45.20 C ATOM 478 C CYS A 33 -36.542 67.938 -27.417 1.00 34.04 C ATOM 479 O CYS A 33 -35.457 68.205 -27.931 1.00 61.42 O ATOM 480 CB CYS A 33 -37.349 68.191 -25.027 1.00 2.53 C ATOM 481 SG CYS A 33 -35.778 67.375 -24.561 1.00 61.41 S ATOM 0 H CYS A 33 -39.289 69.060 -26.330 1.00 55.02 H new ATOM 0 HA CYS A 33 -36.572 69.735 -26.230 1.00 45.20 H new ATOM 0 HB2 CYS A 33 -37.620 68.932 -24.275 1.00 2.53 H new ATOM 0 HB3 CYS A 33 -38.155 67.457 -25.056 1.00 2.53 H new ATOM 0 HG CYS A 33 -35.781 67.124 -23.285 1.00 61.41 H new ATOM 486 N GLY A 34 -37.227 66.834 -27.702 1.00 1.21 N ATOM 487 CA GLY A 34 -36.714 65.869 -28.657 1.00 44.05 C ATOM 488 C GLY A 34 -35.229 65.617 -28.486 1.00 44.45 C ATOM 489 O GLY A 34 -34.460 65.739 -29.439 1.00 24.34 O ATOM 0 H GLY A 34 -38.127 66.591 -27.289 1.00 1.21 H new ATOM 0 HA2 GLY A 34 -37.254 64.929 -28.545 1.00 44.05 H new ATOM 0 HA3 GLY A 34 -36.904 66.227 -29.669 1.00 44.05 H new ATOM 493 N ALA A 35 -34.826 65.268 -27.270 1.00 24.11 N ATOM 494 CA ALA A 35 -33.423 65.000 -26.977 1.00 52.13 C ATOM 495 C ALA A 35 -32.715 64.399 -28.188 1.00 55.32 C ATOM 496 O ALA A 35 -31.619 64.823 -28.550 1.00 60.41 O ATOM 497 CB ALA A 35 -33.303 64.070 -25.779 1.00 11.34 C ATOM 0 H ALA A 35 -35.451 65.164 -26.471 1.00 24.11 H new ATOM 0 HA ALA A 35 -32.939 65.947 -26.738 1.00 52.13 H new ATOM 0 HB1 ALA A 35 -32.250 63.878 -25.571 1.00 11.34 H new ATOM 0 HB2 ALA A 35 -33.766 64.536 -24.909 1.00 11.34 H new ATOM 0 HB3 ALA A 35 -33.807 63.129 -25.997 1.00 11.34 H new ATOM 503 N GLY A 36 -33.351 63.411 -28.809 1.00 21.10 N ATOM 504 CA GLY A 36 -32.767 62.768 -29.972 1.00 23.03 C ATOM 505 C GLY A 36 -31.251 62.763 -29.930 1.00 63.14 C ATOM 506 O GLY A 36 -30.594 63.096 -30.918 1.00 33.23 O ATOM 0 H GLY A 36 -34.260 63.044 -28.528 1.00 21.10 H new ATOM 0 HA2 GLY A 36 -33.129 61.742 -30.037 1.00 23.03 H new ATOM 0 HA3 GLY A 36 -33.101 63.281 -30.874 1.00 23.03 H new ATOM 510 N LEU A 37 -30.694 62.385 -28.786 1.00 10.42 N ATOM 511 CA LEU A 37 -29.246 62.339 -28.617 1.00 61.12 C ATOM 512 C LEU A 37 -28.797 60.963 -28.138 1.00 23.24 C ATOM 513 O LEU A 37 -29.327 60.429 -27.162 1.00 51.52 O ATOM 514 CB LEU A 37 -28.792 63.411 -27.625 1.00 34.24 C ATOM 515 CG LEU A 37 -29.552 63.461 -26.298 1.00 60.30 C ATOM 516 CD1 LEU A 37 -28.788 62.713 -25.217 1.00 70.12 C ATOM 517 CD2 LEU A 37 -29.799 64.903 -25.880 1.00 71.44 C ATOM 0 H LEU A 37 -31.223 62.105 -27.960 1.00 10.42 H new ATOM 0 HA LEU A 37 -28.787 62.534 -29.586 1.00 61.12 H new ATOM 0 HB2 LEU A 37 -27.735 63.255 -27.410 1.00 34.24 H new ATOM 0 HB3 LEU A 37 -28.879 64.385 -28.108 1.00 34.24 H new ATOM 0 HG LEU A 37 -30.517 62.973 -26.435 1.00 60.30 H new ATOM 0 HD11 LEU A 37 -29.344 62.759 -24.280 1.00 70.12 H new ATOM 0 HD12 LEU A 37 -28.663 61.672 -25.514 1.00 70.12 H new ATOM 0 HD13 LEU A 37 -27.808 63.171 -25.081 1.00 70.12 H new ATOM 0 HD21 LEU A 37 -30.341 64.920 -24.934 1.00 71.44 H new ATOM 0 HD22 LEU A 37 -28.845 65.416 -25.761 1.00 71.44 H new ATOM 0 HD23 LEU A 37 -30.389 65.408 -26.645 1.00 71.44 H new ATOM 529 N LEU A 38 -27.815 60.392 -28.828 1.00 11.42 N ATOM 530 CA LEU A 38 -27.292 59.078 -28.471 1.00 31.52 C ATOM 531 C LEU A 38 -26.563 59.127 -27.133 1.00 2.04 C ATOM 532 O LEU A 38 -25.492 59.720 -27.003 1.00 42.51 O ATOM 533 CB LEU A 38 -26.347 58.570 -29.562 1.00 13.01 C ATOM 534 CG LEU A 38 -26.929 57.534 -30.524 1.00 1.23 C ATOM 535 CD1 LEU A 38 -27.278 56.253 -29.782 1.00 70.23 C ATOM 536 CD2 LEU A 38 -28.154 58.093 -31.234 1.00 71.31 C ATOM 0 H LEU A 38 -27.365 60.819 -29.638 1.00 11.42 H new ATOM 0 HA LEU A 38 -28.134 58.392 -28.380 1.00 31.52 H new ATOM 0 HB2 LEU A 38 -26.004 59.425 -30.144 1.00 13.01 H new ATOM 0 HB3 LEU A 38 -25.469 58.138 -29.082 1.00 13.01 H new ATOM 0 HG LEU A 38 -26.175 57.300 -31.275 1.00 1.23 H new ATOM 0 HD11 LEU A 38 -27.691 55.527 -30.483 1.00 70.23 H new ATOM 0 HD12 LEU A 38 -26.379 55.842 -29.322 1.00 70.23 H new ATOM 0 HD13 LEU A 38 -28.015 56.470 -29.008 1.00 70.23 H new ATOM 0 HD21 LEU A 38 -28.555 57.342 -31.915 1.00 71.31 H new ATOM 0 HD22 LEU A 38 -28.913 58.357 -30.497 1.00 71.31 H new ATOM 0 HD23 LEU A 38 -27.873 58.982 -31.799 1.00 71.31 H new ATOM 548 N PRO A 39 -27.153 58.485 -26.113 1.00 41.32 N ATOM 549 CA PRO A 39 -26.575 58.440 -24.767 1.00 20.20 C ATOM 550 C PRO A 39 -25.316 57.582 -24.705 1.00 4.40 C ATOM 551 O PRO A 39 -24.834 57.097 -25.728 1.00 54.54 O ATOM 552 CB PRO A 39 -27.689 57.814 -23.924 1.00 1.11 C ATOM 553 CG PRO A 39 -28.492 57.013 -24.891 1.00 3.23 C ATOM 554 CD PRO A 39 -28.430 57.757 -26.196 1.00 70.40 C ATOM 0 HA PRO A 39 -26.264 59.427 -24.424 1.00 20.20 H new ATOM 0 HB2 PRO A 39 -27.281 57.186 -23.132 1.00 1.11 H new ATOM 0 HB3 PRO A 39 -28.298 58.579 -23.442 1.00 1.11 H new ATOM 0 HG2 PRO A 39 -28.087 56.007 -24.996 1.00 3.23 H new ATOM 0 HG3 PRO A 39 -29.522 56.908 -24.550 1.00 3.23 H new ATOM 0 HD2 PRO A 39 -28.450 57.077 -27.048 1.00 70.40 H new ATOM 0 HD3 PRO A 39 -29.274 58.437 -26.311 1.00 70.40 H new ATOM 562 N GLU A 40 -24.789 57.398 -23.499 1.00 61.52 N ATOM 563 CA GLU A 40 -23.584 56.597 -23.306 1.00 14.51 C ATOM 564 C GLU A 40 -23.864 55.122 -23.573 1.00 65.32 C ATOM 565 O GLU A 40 -25.011 54.678 -23.611 1.00 34.30 O ATOM 566 CB GLU A 40 -23.049 56.778 -21.884 1.00 30.41 C ATOM 567 CG GLU A 40 -21.989 57.859 -21.765 1.00 62.32 C ATOM 568 CD GLU A 40 -22.488 59.088 -21.031 1.00 0.31 C ATOM 569 OE1 GLU A 40 -23.302 58.932 -20.096 1.00 64.31 O ATOM 570 OE2 GLU A 40 -22.064 60.206 -21.391 1.00 52.33 O ATOM 0 H GLU A 40 -25.176 57.792 -22.641 1.00 61.52 H new ATOM 0 HA GLU A 40 -22.831 56.940 -24.016 1.00 14.51 H new ATOM 0 HB2 GLU A 40 -23.879 57.021 -21.221 1.00 30.41 H new ATOM 0 HB3 GLU A 40 -22.631 55.832 -21.539 1.00 30.41 H new ATOM 0 HG2 GLU A 40 -21.122 57.456 -21.242 1.00 62.32 H new ATOM 0 HG3 GLU A 40 -21.655 58.147 -22.762 1.00 62.32 H new ATOM 577 N PRO A 41 -22.788 54.342 -23.765 1.00 40.33 N ATOM 578 CA PRO A 41 -22.891 52.904 -24.034 1.00 4.32 C ATOM 579 C PRO A 41 -23.363 52.120 -22.815 1.00 32.22 C ATOM 580 O PRO A 41 -23.423 50.891 -22.842 1.00 14.31 O ATOM 581 CB PRO A 41 -21.459 52.510 -24.401 1.00 61.41 C ATOM 582 CG PRO A 41 -20.601 53.526 -23.729 1.00 50.01 C ATOM 583 CD PRO A 41 -21.390 54.806 -23.735 1.00 74.41 C ATOM 0 HA PRO A 41 -23.621 52.685 -24.813 1.00 4.32 H new ATOM 0 HB2 PRO A 41 -21.225 51.503 -24.055 1.00 61.41 H new ATOM 0 HB3 PRO A 41 -21.311 52.519 -25.481 1.00 61.41 H new ATOM 0 HG2 PRO A 41 -20.360 53.221 -22.711 1.00 50.01 H new ATOM 0 HG3 PRO A 41 -19.655 53.648 -24.257 1.00 50.01 H new ATOM 0 HD2 PRO A 41 -21.185 55.409 -22.850 1.00 74.41 H new ATOM 0 HD3 PRO A 41 -21.152 55.421 -24.602 1.00 74.41 H new ATOM 591 N ASP A 42 -23.698 52.838 -21.748 1.00 23.31 N ATOM 592 CA ASP A 42 -24.166 52.209 -20.519 1.00 73.52 C ATOM 593 C ASP A 42 -25.568 52.694 -20.160 1.00 62.15 C ATOM 594 O ASP A 42 -25.740 53.800 -19.648 1.00 22.35 O ATOM 595 CB ASP A 42 -23.202 52.503 -19.370 1.00 2.43 C ATOM 596 CG ASP A 42 -22.704 53.935 -19.383 1.00 15.34 C ATOM 597 OD1 ASP A 42 -23.548 54.855 -19.354 1.00 0.50 O ATOM 598 OD2 ASP A 42 -21.473 54.137 -19.424 1.00 22.34 O ATOM 0 H ASP A 42 -23.654 53.856 -21.710 1.00 23.31 H new ATOM 0 HA ASP A 42 -24.204 51.132 -20.684 1.00 73.52 H new ATOM 0 HB2 ASP A 42 -23.701 52.304 -18.421 1.00 2.43 H new ATOM 0 HB3 ASP A 42 -22.351 51.825 -19.431 1.00 2.43 H new ATOM 603 N GLN A 43 -26.565 51.860 -20.434 1.00 54.34 N ATOM 604 CA GLN A 43 -27.951 52.206 -20.142 1.00 1.11 C ATOM 605 C GLN A 43 -28.131 52.530 -18.663 1.00 50.55 C ATOM 606 O GLN A 43 -29.163 53.064 -18.255 1.00 43.53 O ATOM 607 CB GLN A 43 -28.881 51.058 -20.540 1.00 55.01 C ATOM 608 CG GLN A 43 -28.611 49.767 -19.785 1.00 71.11 C ATOM 609 CD GLN A 43 -29.292 48.567 -20.416 1.00 15.45 C ATOM 610 OE1 GLN A 43 -30.065 47.865 -19.764 1.00 52.31 O ATOM 611 NE2 GLN A 43 -29.008 48.328 -21.690 1.00 13.22 N ATOM 0 H GLN A 43 -26.439 50.941 -20.857 1.00 54.34 H new ATOM 0 HA GLN A 43 -28.208 53.091 -20.724 1.00 1.11 H new ATOM 0 HB2 GLN A 43 -29.914 51.361 -20.367 1.00 55.01 H new ATOM 0 HB3 GLN A 43 -28.778 50.872 -21.609 1.00 55.01 H new ATOM 0 HG2 GLN A 43 -27.536 49.591 -19.747 1.00 71.11 H new ATOM 0 HG3 GLN A 43 -28.953 49.874 -18.756 1.00 71.11 H new ATOM 0 HE21 GLN A 43 -28.361 48.937 -22.191 1.00 13.22 H new ATOM 0 HE22 GLN A 43 -29.437 47.535 -22.168 1.00 13.22 H new ATOM 620 N ARG A 44 -27.120 52.206 -17.864 1.00 0.15 N ATOM 621 CA ARG A 44 -27.167 52.462 -16.429 1.00 14.53 C ATOM 622 C ARG A 44 -27.879 53.780 -16.136 1.00 31.45 C ATOM 623 O ARG A 44 -28.823 53.826 -15.348 1.00 15.42 O ATOM 624 CB ARG A 44 -25.753 52.492 -15.848 1.00 44.32 C ATOM 625 CG ARG A 44 -25.526 51.477 -14.741 1.00 73.24 C ATOM 626 CD ARG A 44 -24.717 50.287 -15.233 1.00 70.05 C ATOM 627 NE ARG A 44 -25.529 49.076 -15.334 1.00 40.13 N ATOM 628 CZ ARG A 44 -25.025 47.849 -15.286 1.00 23.25 C ATOM 629 NH1 ARG A 44 -23.720 47.669 -15.139 1.00 21.21 N ATOM 630 NH2 ARG A 44 -25.828 46.797 -15.385 1.00 31.13 N ATOM 0 H ARG A 44 -26.258 51.766 -18.186 1.00 0.15 H new ATOM 0 HA ARG A 44 -27.727 51.654 -15.958 1.00 14.53 H new ATOM 0 HB2 ARG A 44 -25.037 52.309 -16.649 1.00 44.32 H new ATOM 0 HB3 ARG A 44 -25.550 53.490 -15.461 1.00 44.32 H new ATOM 0 HG2 ARG A 44 -25.006 51.954 -13.910 1.00 73.24 H new ATOM 0 HG3 ARG A 44 -26.487 51.132 -14.359 1.00 73.24 H new ATOM 0 HD2 ARG A 44 -24.289 50.518 -16.208 1.00 70.05 H new ATOM 0 HD3 ARG A 44 -23.884 50.109 -14.553 1.00 70.05 H new ATOM 0 HE ARG A 44 -26.537 49.179 -15.447 1.00 40.13 H new ATOM 0 HH11 ARG A 44 -23.099 48.475 -15.062 1.00 21.21 H new ATOM 0 HH12 ARG A 44 -23.336 46.725 -15.103 1.00 21.21 H new ATOM 0 HH21 ARG A 44 -26.833 46.931 -15.498 1.00 31.13 H new ATOM 0 HH22 ARG A 44 -25.440 45.854 -15.348 1.00 31.13 H new ATOM 644 N LYS A 45 -27.416 54.850 -16.774 1.00 15.02 N ATOM 645 CA LYS A 45 -28.007 56.169 -16.583 1.00 63.14 C ATOM 646 C LYS A 45 -27.776 57.051 -17.806 1.00 40.32 C ATOM 647 O LYS A 45 -26.641 57.234 -18.247 1.00 33.54 O ATOM 648 CB LYS A 45 -27.418 56.839 -15.340 1.00 10.32 C ATOM 649 CG LYS A 45 -28.462 57.472 -14.436 1.00 54.24 C ATOM 650 CD LYS A 45 -27.974 58.786 -13.851 1.00 41.15 C ATOM 651 CE LYS A 45 -28.722 59.972 -14.444 1.00 65.21 C ATOM 652 NZ LYS A 45 -29.448 60.747 -13.401 1.00 25.04 N ATOM 0 H LYS A 45 -26.633 54.829 -17.428 1.00 15.02 H new ATOM 0 HA LYS A 45 -29.081 56.042 -16.446 1.00 63.14 H new ATOM 0 HB2 LYS A 45 -26.857 56.098 -14.770 1.00 10.32 H new ATOM 0 HB3 LYS A 45 -26.708 57.605 -15.653 1.00 10.32 H new ATOM 0 HG2 LYS A 45 -29.378 57.643 -15.002 1.00 54.24 H new ATOM 0 HG3 LYS A 45 -28.710 56.783 -13.628 1.00 54.24 H new ATOM 0 HD2 LYS A 45 -28.106 58.775 -12.769 1.00 41.15 H new ATOM 0 HD3 LYS A 45 -26.906 58.896 -14.041 1.00 41.15 H new ATOM 0 HE2 LYS A 45 -28.017 60.626 -14.958 1.00 65.21 H new ATOM 0 HE3 LYS A 45 -29.431 59.617 -15.192 1.00 65.21 H new ATOM 0 HZ1 LYS A 45 -29.944 61.546 -13.845 1.00 25.04 H new ATOM 0 HZ2 LYS A 45 -30.139 60.130 -12.928 1.00 25.04 H new ATOM 0 HZ3 LYS A 45 -28.769 61.107 -12.701 1.00 25.04 H new ATOM 666 N VAL A 46 -28.859 57.598 -18.348 1.00 44.21 N ATOM 667 CA VAL A 46 -28.774 58.463 -19.518 1.00 53.24 C ATOM 668 C VAL A 46 -29.605 59.727 -19.329 1.00 52.24 C ATOM 669 O VAL A 46 -30.783 59.664 -18.974 1.00 72.23 O ATOM 670 CB VAL A 46 -29.249 57.737 -20.790 1.00 32.44 C ATOM 671 CG1 VAL A 46 -28.322 56.575 -21.119 1.00 52.11 C ATOM 672 CG2 VAL A 46 -30.683 57.254 -20.625 1.00 21.44 C ATOM 0 H VAL A 46 -29.806 57.457 -17.995 1.00 44.21 H new ATOM 0 HA VAL A 46 -27.725 58.734 -19.634 1.00 53.24 H new ATOM 0 HB VAL A 46 -29.220 58.442 -21.621 1.00 32.44 H new ATOM 0 HG11 VAL A 46 -28.673 56.074 -22.021 1.00 52.11 H new ATOM 0 HG12 VAL A 46 -27.312 56.950 -21.282 1.00 52.11 H new ATOM 0 HG13 VAL A 46 -28.316 55.868 -20.290 1.00 52.11 H new ATOM 0 HG21 VAL A 46 -31.002 56.743 -21.534 1.00 21.44 H new ATOM 0 HG22 VAL A 46 -30.740 56.565 -19.782 1.00 21.44 H new ATOM 0 HG23 VAL A 46 -31.335 58.107 -20.441 1.00 21.44 H new ATOM 682 N THR A 47 -28.985 60.878 -19.570 1.00 20.00 N ATOM 683 CA THR A 47 -29.667 62.159 -19.425 1.00 52.54 C ATOM 684 C THR A 47 -30.157 62.676 -20.774 1.00 3.23 C ATOM 685 O THR A 47 -29.351 62.816 -21.692 1.00 54.12 O ATOM 686 CB THR A 47 -28.747 63.216 -18.786 1.00 74.41 C ATOM 687 OG1 THR A 47 -27.852 62.590 -17.860 1.00 3.50 O ATOM 688 CG2 THR A 47 -29.563 64.281 -18.069 1.00 51.21 C ATOM 0 H THR A 47 -28.012 60.950 -19.867 1.00 20.00 H new ATOM 0 HA THR A 47 -30.522 61.990 -18.771 1.00 52.54 H new ATOM 0 HB THR A 47 -28.173 63.694 -19.580 1.00 74.41 H new ATOM 0 HG1 THR A 47 -27.269 63.268 -17.459 1.00 3.50 H new ATOM 0 HG21 THR A 47 -28.892 65.017 -17.626 1.00 51.21 H new ATOM 0 HG22 THR A 47 -30.223 64.775 -18.782 1.00 51.21 H new ATOM 0 HG23 THR A 47 -30.160 63.815 -17.285 1.00 51.21 H new ATOM 696 N CYS A 48 -31.452 62.946 -20.861 1.00 64.40 N ATOM 697 CA CYS A 48 -32.029 63.445 -22.097 1.00 45.33 C ATOM 698 C CYS A 48 -31.317 64.748 -22.469 1.00 51.12 C ATOM 699 O CYS A 48 -31.397 65.236 -23.595 1.00 41.23 O ATOM 700 CB CYS A 48 -33.542 63.636 -21.978 1.00 52.54 C ATOM 701 SG CYS A 48 -33.943 65.420 -21.898 1.00 73.53 S ATOM 0 H CYS A 48 -32.117 62.829 -20.096 1.00 64.40 H new ATOM 0 HA CYS A 48 -31.882 62.713 -22.891 1.00 45.33 H new ATOM 0 HB2 CYS A 48 -34.043 63.180 -22.832 1.00 52.54 H new ATOM 0 HB3 CYS A 48 -33.912 63.131 -21.085 1.00 52.54 H new ATOM 0 HG CYS A 48 -35.165 65.572 -21.480 1.00 73.53 H new ATOM 706 N GLU A 49 -30.612 65.302 -21.487 1.00 52.30 N ATOM 707 CA GLU A 49 -29.878 66.547 -21.684 1.00 42.35 C ATOM 708 C GLU A 49 -28.566 66.293 -22.420 1.00 50.11 C ATOM 709 O GLU A 49 -27.830 65.361 -22.097 1.00 41.31 O ATOM 710 CB GLU A 49 -29.600 67.219 -20.337 1.00 45.20 C ATOM 711 CG GLU A 49 -28.349 68.082 -20.335 1.00 44.32 C ATOM 712 CD GLU A 49 -28.544 69.388 -19.591 1.00 10.13 C ATOM 713 OE1 GLU A 49 -29.058 70.349 -20.202 1.00 40.20 O ATOM 714 OE2 GLU A 49 -28.182 69.451 -18.397 1.00 34.23 O ATOM 0 H GLU A 49 -30.534 64.909 -20.549 1.00 52.30 H new ATOM 0 HA GLU A 49 -30.493 67.211 -22.292 1.00 42.35 H new ATOM 0 HB2 GLU A 49 -30.457 67.835 -20.064 1.00 45.20 H new ATOM 0 HB3 GLU A 49 -29.503 66.451 -19.570 1.00 45.20 H new ATOM 0 HG2 GLU A 49 -27.530 67.527 -19.879 1.00 44.32 H new ATOM 0 HG3 GLU A 49 -28.056 68.294 -21.363 1.00 44.32 H new ATOM 775 N GLY A 55 -32.563 70.312 -21.515 1.00 11.10 N ATOM 776 CA GLY A 55 -32.293 69.312 -20.498 1.00 5.21 C ATOM 777 C GLY A 55 -33.424 69.180 -19.499 1.00 62.00 C ATOM 778 O GLY A 55 -33.497 69.978 -18.567 1.00 33.42 O ATOM 0 HA2 GLY A 55 -32.122 68.348 -20.977 1.00 5.21 H new ATOM 0 HA3 GLY A 55 -31.376 69.573 -19.971 1.00 5.21 H new ATOM 782 N CYS A 56 -34.278 68.188 -19.707 1.00 74.45 N ATOM 783 CA CYS A 56 -35.402 67.969 -18.812 1.00 43.11 C ATOM 784 C CYS A 56 -34.854 67.714 -17.406 1.00 74.44 C ATOM 785 O CYS A 56 -35.289 68.306 -16.420 1.00 13.32 O ATOM 786 CB CYS A 56 -36.293 66.822 -19.295 1.00 13.15 C ATOM 787 SG CYS A 56 -36.948 67.197 -20.962 1.00 3.04 S ATOM 0 H CYS A 56 -34.214 67.527 -20.482 1.00 74.45 H new ATOM 0 HA CYS A 56 -36.038 68.854 -18.797 1.00 43.11 H new ATOM 0 HB2 CYS A 56 -35.723 65.893 -19.320 1.00 13.15 H new ATOM 0 HB3 CYS A 56 -37.117 66.672 -18.597 1.00 13.15 H new ATOM 0 HG CYS A 56 -37.058 66.095 -21.643 1.00 3.04 H new ATOM 792 N GLY A 57 -33.882 66.809 -17.337 1.00 3.33 N ATOM 793 CA GLY A 57 -33.272 66.471 -16.065 1.00 52.53 C ATOM 794 C GLY A 57 -33.670 65.092 -15.580 1.00 24.45 C ATOM 795 O GLY A 57 -33.182 64.622 -14.552 1.00 2.14 O ATOM 0 H GLY A 57 -33.506 66.304 -18.140 1.00 3.33 H new ATOM 0 HA2 GLY A 57 -32.187 66.520 -16.161 1.00 52.53 H new ATOM 0 HA3 GLY A 57 -33.560 67.212 -15.319 1.00 52.53 H new ATOM 799 N PHE A 58 -34.559 64.438 -16.321 1.00 54.41 N ATOM 800 CA PHE A 58 -35.025 63.105 -15.960 1.00 24.12 C ATOM 801 C PHE A 58 -34.431 62.052 -16.891 1.00 53.14 C ATOM 802 O PHE A 58 -34.823 61.944 -18.052 1.00 65.35 O ATOM 803 CB PHE A 58 -36.553 63.044 -16.009 1.00 65.35 C ATOM 804 CG PHE A 58 -37.110 61.697 -15.646 1.00 41.43 C ATOM 805 CD1 PHE A 58 -37.067 60.648 -16.550 1.00 72.25 C ATOM 806 CD2 PHE A 58 -37.679 61.481 -14.402 1.00 41.52 C ATOM 807 CE1 PHE A 58 -37.579 59.408 -16.220 1.00 14.32 C ATOM 808 CE2 PHE A 58 -38.192 60.242 -14.066 1.00 14.55 C ATOM 809 CZ PHE A 58 -38.144 59.205 -14.975 1.00 23.52 C ATOM 0 H PHE A 58 -34.971 64.811 -17.176 1.00 54.41 H new ATOM 0 HA PHE A 58 -34.694 62.894 -14.943 1.00 24.12 H new ATOM 0 HB2 PHE A 58 -36.961 63.792 -15.329 1.00 65.35 H new ATOM 0 HB3 PHE A 58 -36.887 63.309 -17.012 1.00 65.35 H new ATOM 0 HD1 PHE A 58 -36.628 60.802 -17.525 1.00 72.25 H new ATOM 0 HD2 PHE A 58 -37.722 62.289 -13.687 1.00 41.52 H new ATOM 0 HE1 PHE A 58 -37.538 58.599 -16.934 1.00 14.32 H new ATOM 0 HE2 PHE A 58 -38.631 60.086 -13.092 1.00 14.55 H new ATOM 0 HZ PHE A 58 -38.547 58.237 -14.714 1.00 23.52 H new ATOM 819 N ALA A 59 -33.484 61.277 -16.371 1.00 54.52 N ATOM 820 CA ALA A 59 -32.838 60.232 -17.153 1.00 73.12 C ATOM 821 C ALA A 59 -33.817 59.111 -17.488 1.00 71.21 C ATOM 822 O ALA A 59 -34.823 58.928 -16.803 1.00 61.11 O ATOM 823 CB ALA A 59 -31.636 59.677 -16.403 1.00 51.54 C ATOM 0 H ALA A 59 -33.148 61.354 -15.411 1.00 54.52 H new ATOM 0 HA ALA A 59 -32.497 60.673 -18.089 1.00 73.12 H new ATOM 0 HB1 ALA A 59 -31.163 58.897 -17.000 1.00 51.54 H new ATOM 0 HB2 ALA A 59 -30.920 60.478 -16.220 1.00 51.54 H new ATOM 0 HB3 ALA A 59 -31.963 59.258 -15.451 1.00 51.54 H new ATOM 829 N PHE A 60 -33.516 58.364 -18.545 1.00 1.23 N ATOM 830 CA PHE A 60 -34.371 57.261 -18.971 1.00 4.43 C ATOM 831 C PHE A 60 -33.576 55.962 -19.065 1.00 50.04 C ATOM 832 O PHE A 60 -32.351 55.995 -18.955 1.00 73.34 O ATOM 833 CB PHE A 60 -35.012 57.580 -20.323 1.00 35.50 C ATOM 834 CG PHE A 60 -34.016 57.921 -21.394 1.00 33.42 C ATOM 835 CD1 PHE A 60 -33.471 59.191 -21.471 1.00 23.24 C ATOM 836 CD2 PHE A 60 -33.627 56.971 -22.324 1.00 61.34 C ATOM 837 CE1 PHE A 60 -32.553 59.509 -22.456 1.00 1.44 C ATOM 838 CE2 PHE A 60 -32.710 57.281 -23.310 1.00 44.33 C ATOM 839 CZ PHE A 60 -32.174 58.553 -23.377 1.00 22.34 C ATOM 0 H PHE A 60 -32.687 58.502 -19.123 1.00 1.23 H new ATOM 0 HA PHE A 60 -35.156 57.132 -18.226 1.00 4.43 H new ATOM 0 HB2 PHE A 60 -35.603 56.723 -20.647 1.00 35.50 H new ATOM 0 HB3 PHE A 60 -35.702 58.415 -20.201 1.00 35.50 H new ATOM 0 HD1 PHE A 60 -33.766 59.943 -20.754 1.00 23.24 H new ATOM 0 HD2 PHE A 60 -34.045 55.976 -22.278 1.00 61.34 H new ATOM 0 HE1 PHE A 60 -32.134 60.503 -22.504 1.00 1.44 H new ATOM 0 HE2 PHE A 60 -32.413 56.530 -24.027 1.00 44.33 H new ATOM 0 HZ PHE A 60 -31.460 58.799 -24.149 1.00 22.34 H new ATOM 849 N CYS A 61 -34.282 54.859 -19.264 1.00 52.25 N ATOM 850 CA CYS A 61 -33.634 53.564 -19.370 1.00 63.55 C ATOM 851 C CYS A 61 -33.503 53.211 -20.853 1.00 1.31 C ATOM 852 O CYS A 61 -34.466 52.836 -21.521 1.00 61.32 O ATOM 853 CB CYS A 61 -34.391 52.486 -18.592 1.00 30.22 C ATOM 854 SG CYS A 61 -33.676 50.840 -18.945 1.00 23.25 S ATOM 0 H CYS A 61 -35.298 54.836 -19.355 1.00 52.25 H new ATOM 0 HA CYS A 61 -32.642 53.614 -18.921 1.00 63.55 H new ATOM 0 HB2 CYS A 61 -34.338 52.693 -17.523 1.00 30.22 H new ATOM 0 HB3 CYS A 61 -35.445 52.500 -18.868 1.00 30.22 H new ATOM 0 HG CYS A 61 -33.828 50.070 -17.909 1.00 23.25 H new ATOM 859 N ARG A 62 -32.280 53.342 -21.356 1.00 75.13 N ATOM 860 CA ARG A 62 -31.994 53.045 -22.754 1.00 44.02 C ATOM 861 C ARG A 62 -32.587 51.699 -23.158 1.00 54.32 C ATOM 862 O ARG A 62 -33.307 51.601 -24.152 1.00 32.05 O ATOM 863 CB ARG A 62 -30.483 53.041 -22.999 1.00 33.04 C ATOM 864 CG ARG A 62 -30.101 53.169 -24.464 1.00 52.24 C ATOM 865 CD ARG A 62 -28.615 52.935 -24.675 1.00 23.21 C ATOM 866 NE ARG A 62 -28.091 53.712 -25.795 1.00 53.20 N ATOM 867 CZ ARG A 62 -27.009 53.370 -26.487 1.00 14.12 C ATOM 868 NH1 ARG A 62 -26.341 52.269 -26.174 1.00 61.13 N ATOM 869 NH2 ARG A 62 -26.597 54.130 -27.492 1.00 1.22 N ATOM 0 H ARG A 62 -31.472 53.652 -20.816 1.00 75.13 H new ATOM 0 HA ARG A 62 -32.453 53.823 -23.364 1.00 44.02 H new ATOM 0 HB2 ARG A 62 -30.031 53.862 -22.442 1.00 33.04 H new ATOM 0 HB3 ARG A 62 -30.062 52.117 -22.602 1.00 33.04 H new ATOM 0 HG2 ARG A 62 -30.671 52.451 -25.054 1.00 52.24 H new ATOM 0 HG3 ARG A 62 -30.369 54.162 -24.825 1.00 52.24 H new ATOM 0 HD2 ARG A 62 -28.074 53.199 -23.766 1.00 23.21 H new ATOM 0 HD3 ARG A 62 -28.437 51.875 -24.855 1.00 23.21 H new ATOM 0 HE ARG A 62 -28.583 54.565 -26.061 1.00 53.20 H new ATOM 0 HH11 ARG A 62 -26.657 51.683 -25.401 1.00 61.13 H new ATOM 0 HH12 ARG A 62 -25.511 52.008 -26.706 1.00 61.13 H new ATOM 0 HH21 ARG A 62 -27.110 54.977 -27.734 1.00 1.22 H new ATOM 0 HH22 ARG A 62 -25.767 53.867 -28.023 1.00 1.22 H new ATOM 883 N GLU A 63 -32.282 50.666 -22.380 1.00 23.23 N ATOM 884 CA GLU A 63 -32.785 49.326 -22.657 1.00 44.14 C ATOM 885 C GLU A 63 -34.206 49.381 -23.209 1.00 53.41 C ATOM 886 O GLU A 63 -34.427 48.981 -24.351 1.00 73.53 O ATOM 887 CB GLU A 63 -32.753 48.471 -21.389 1.00 10.33 C ATOM 888 CG GLU A 63 -32.867 46.980 -21.656 1.00 24.12 C ATOM 889 CD GLU A 63 -31.882 46.497 -22.701 1.00 62.44 C ATOM 890 OE1 GLU A 63 -32.133 46.723 -23.904 1.00 14.43 O ATOM 891 OE2 GLU A 63 -30.858 45.892 -22.319 1.00 74.11 O ATOM 0 H GLU A 63 -31.689 50.731 -21.553 1.00 23.23 H new ATOM 0 HA GLU A 63 -32.138 48.873 -23.408 1.00 44.14 H new ATOM 0 HB2 GLU A 63 -31.824 48.665 -20.853 1.00 10.33 H new ATOM 0 HB3 GLU A 63 -33.569 48.777 -20.734 1.00 10.33 H new ATOM 0 HG2 GLU A 63 -32.701 46.435 -20.727 1.00 24.12 H new ATOM 0 HG3 GLU A 63 -33.881 46.750 -21.984 1.00 24.12 H new ATOM 898 N CYS A 64 -35.130 49.873 -22.395 1.00 63.25 N ATOM 899 CA CYS A 64 -36.518 49.973 -22.813 1.00 60.34 C ATOM 900 C CYS A 64 -36.745 51.371 -23.393 1.00 4.35 C ATOM 901 O CYS A 64 -37.846 51.737 -23.806 1.00 21.14 O ATOM 902 CB CYS A 64 -37.479 49.671 -21.660 1.00 64.45 C ATOM 903 SG CYS A 64 -37.044 50.685 -20.202 1.00 34.15 S ATOM 0 H CYS A 64 -34.944 50.206 -21.449 1.00 63.25 H new ATOM 0 HA CYS A 64 -36.725 49.225 -23.578 1.00 60.34 H new ATOM 0 HB2 CYS A 64 -38.504 49.880 -21.966 1.00 64.45 H new ATOM 0 HB3 CYS A 64 -37.432 48.612 -21.404 1.00 64.45 H new ATOM 0 HG CYS A 64 -37.329 50.029 -19.116 1.00 34.15 H new ATOM 908 N LYS A 65 -35.669 52.151 -23.414 1.00 74.03 N ATOM 909 CA LYS A 65 -35.720 53.512 -23.937 1.00 72.31 C ATOM 910 C LYS A 65 -36.949 54.250 -23.413 1.00 51.12 C ATOM 911 O LYS A 65 -37.511 55.102 -24.100 1.00 4.14 O ATOM 912 CB LYS A 65 -35.739 53.491 -25.467 1.00 61.31 C ATOM 913 CG LYS A 65 -36.663 52.437 -26.051 1.00 14.30 C ATOM 914 CD LYS A 65 -36.579 52.400 -27.568 1.00 2.34 C ATOM 915 CE LYS A 65 -37.613 53.314 -28.206 1.00 74.03 C ATOM 916 NZ LYS A 65 -37.658 53.152 -29.686 1.00 71.10 N ATOM 0 H LYS A 65 -34.751 51.864 -23.075 1.00 74.03 H new ATOM 0 HA LYS A 65 -34.829 54.039 -23.598 1.00 72.31 H new ATOM 0 HB2 LYS A 65 -36.045 54.472 -25.831 1.00 61.31 H new ATOM 0 HB3 LYS A 65 -34.727 53.317 -25.832 1.00 61.31 H new ATOM 0 HG2 LYS A 65 -36.402 51.459 -25.647 1.00 14.30 H new ATOM 0 HG3 LYS A 65 -37.689 52.643 -25.747 1.00 14.30 H new ATOM 0 HD2 LYS A 65 -35.581 52.701 -27.886 1.00 2.34 H new ATOM 0 HD3 LYS A 65 -36.730 51.378 -27.917 1.00 2.34 H new ATOM 0 HE2 LYS A 65 -38.596 53.099 -27.787 1.00 74.03 H new ATOM 0 HE3 LYS A 65 -37.382 54.351 -27.961 1.00 74.03 H new ATOM 0 HZ1 LYS A 65 -38.375 53.792 -30.084 1.00 71.10 H new ATOM 0 HZ2 LYS A 65 -36.727 53.382 -30.089 1.00 71.10 H new ATOM 0 HZ3 LYS A 65 -37.903 52.169 -29.920 1.00 71.10 H new ATOM 930 N GLU A 66 -37.359 53.917 -22.194 1.00 23.41 N ATOM 931 CA GLU A 66 -38.519 54.550 -21.579 1.00 41.21 C ATOM 932 C GLU A 66 -38.151 55.180 -20.239 1.00 33.22 C ATOM 933 O GLU A 66 -36.999 55.124 -19.811 1.00 40.13 O ATOM 934 CB GLU A 66 -39.641 53.527 -21.383 1.00 54.45 C ATOM 935 CG GLU A 66 -40.437 53.246 -22.648 1.00 4.14 C ATOM 936 CD GLU A 66 -40.740 54.505 -23.437 1.00 62.22 C ATOM 937 OE1 GLU A 66 -41.298 55.454 -22.850 1.00 2.43 O ATOM 938 OE2 GLU A 66 -40.420 54.539 -24.644 1.00 41.21 O ATOM 0 H GLU A 66 -36.905 53.212 -21.613 1.00 23.41 H new ATOM 0 HA GLU A 66 -38.867 55.338 -22.247 1.00 41.21 H new ATOM 0 HB2 GLU A 66 -39.211 52.594 -21.020 1.00 54.45 H new ATOM 0 HB3 GLU A 66 -40.319 53.888 -20.610 1.00 54.45 H new ATOM 0 HG2 GLU A 66 -39.879 52.552 -23.277 1.00 4.14 H new ATOM 0 HG3 GLU A 66 -41.373 52.754 -22.383 1.00 4.14 H new ATOM 945 N ALA A 67 -39.139 55.778 -19.581 1.00 64.54 N ATOM 946 CA ALA A 67 -38.919 56.418 -18.290 1.00 74.32 C ATOM 947 C ALA A 67 -38.231 55.466 -17.316 1.00 62.31 C ATOM 948 O ALA A 67 -38.692 54.345 -17.098 1.00 43.22 O ATOM 949 CB ALA A 67 -40.239 56.903 -17.711 1.00 12.14 C ATOM 0 H ALA A 67 -40.099 55.832 -19.921 1.00 64.54 H new ATOM 0 HA ALA A 67 -38.264 57.276 -18.444 1.00 74.32 H new ATOM 0 HB1 ALA A 67 -40.060 57.379 -16.747 1.00 12.14 H new ATOM 0 HB2 ALA A 67 -40.693 57.623 -18.392 1.00 12.14 H new ATOM 0 HB3 ALA A 67 -40.911 56.055 -17.578 1.00 12.14 H new ATOM 955 N TYR A 68 -37.126 55.919 -16.736 1.00 1.54 N ATOM 956 CA TYR A 68 -36.373 55.107 -15.787 1.00 30.33 C ATOM 957 C TYR A 68 -37.284 54.565 -14.689 1.00 51.12 C ATOM 958 O TYR A 68 -37.743 55.310 -13.824 1.00 11.23 O ATOM 959 CB TYR A 68 -35.242 55.928 -15.168 1.00 22.53 C ATOM 960 CG TYR A 68 -34.022 55.106 -14.811 1.00 74.02 C ATOM 961 CD1 TYR A 68 -33.899 54.516 -13.559 1.00 5.43 C ATOM 962 CD2 TYR A 68 -32.995 54.918 -15.728 1.00 30.42 C ATOM 963 CE1 TYR A 68 -32.786 53.766 -13.229 1.00 52.11 C ATOM 964 CE2 TYR A 68 -31.880 54.168 -15.408 1.00 13.15 C ATOM 965 CZ TYR A 68 -31.781 53.595 -14.157 1.00 32.44 C ATOM 966 OH TYR A 68 -30.672 52.845 -13.833 1.00 44.24 O ATOM 0 H TYR A 68 -36.731 56.844 -16.906 1.00 1.54 H new ATOM 0 HA TYR A 68 -35.946 54.263 -16.328 1.00 30.33 H new ATOM 0 HB2 TYR A 68 -34.950 56.713 -15.866 1.00 22.53 H new ATOM 0 HB3 TYR A 68 -35.612 56.422 -14.270 1.00 22.53 H new ATOM 0 HD1 TYR A 68 -34.687 54.646 -12.831 1.00 5.43 H new ATOM 0 HD2 TYR A 68 -33.070 55.366 -16.708 1.00 30.42 H new ATOM 0 HE1 TYR A 68 -32.704 53.317 -12.250 1.00 52.11 H new ATOM 0 HE2 TYR A 68 -31.091 54.031 -16.132 1.00 13.15 H new ATOM 0 HH TYR A 68 -30.051 52.835 -14.591 1.00 44.24 H new ATOM 976 N HIS A 69 -37.541 53.262 -14.731 1.00 52.23 N ATOM 977 CA HIS A 69 -38.395 52.618 -13.741 1.00 3.02 C ATOM 978 C HIS A 69 -37.622 52.340 -12.455 1.00 34.30 C ATOM 979 O HIS A 69 -38.157 51.758 -11.513 1.00 35.43 O ATOM 980 CB HIS A 69 -38.967 51.315 -14.299 1.00 25.55 C ATOM 981 CG HIS A 69 -38.098 50.675 -15.338 1.00 43.30 C ATOM 982 ND1 HIS A 69 -36.758 50.485 -15.376 1.00 24.24 N flip ATOM 983 CD2 HIS A 69 -38.593 50.146 -16.511 1.00 53.41 C flip ATOM 984 CE1 HIS A 69 -36.471 49.849 -16.559 1.00 34.51 C flip ATOM 985 NE2 HIS A 69 -37.595 49.656 -17.226 1.00 70.14 N flip ATOM 0 H HIS A 69 -37.169 52.631 -15.441 1.00 52.23 H new ATOM 0 HA HIS A 69 -39.217 53.296 -13.510 1.00 3.02 H new ATOM 0 HB2 HIS A 69 -39.116 50.613 -13.479 1.00 25.55 H new ATOM 0 HB3 HIS A 69 -39.948 51.514 -14.730 1.00 25.55 H new ATOM 0 HD1 HIS A 69 -36.087 50.762 -14.660 1.00 24.24 H new ATOM 0 HD2 HIS A 69 -39.633 50.134 -16.800 1.00 53.41 H new ATOM 0 HE1 HIS A 69 -35.486 49.554 -16.890 1.00 34.51 H new ATOM 993 N GLU A 70 -36.361 52.760 -12.426 1.00 72.42 N ATOM 994 CA GLU A 70 -35.515 52.553 -11.256 1.00 3.52 C ATOM 995 C GLU A 70 -35.509 51.085 -10.841 1.00 3.11 C ATOM 996 O GLU A 70 -35.591 50.762 -9.658 1.00 71.11 O ATOM 997 CB GLU A 70 -35.996 53.421 -10.092 1.00 15.52 C ATOM 998 CG GLU A 70 -34.943 53.636 -9.017 1.00 51.51 C ATOM 999 CD GLU A 70 -35.538 53.703 -7.623 1.00 20.11 C ATOM 1000 OE1 GLU A 70 -35.664 52.640 -6.981 1.00 51.14 O ATOM 1001 OE2 GLU A 70 -35.876 54.819 -7.176 1.00 70.41 O ATOM 0 H GLU A 70 -35.903 53.245 -13.198 1.00 72.42 H new ATOM 0 HA GLU A 70 -34.498 52.842 -11.520 1.00 3.52 H new ATOM 0 HB2 GLU A 70 -36.312 54.390 -10.479 1.00 15.52 H new ATOM 0 HB3 GLU A 70 -36.873 52.956 -9.642 1.00 15.52 H new ATOM 0 HG2 GLU A 70 -34.215 52.825 -9.059 1.00 51.51 H new ATOM 0 HG3 GLU A 70 -34.403 54.560 -9.222 1.00 51.51 H new ATOM 1008 N GLY A 71 -35.411 50.198 -11.827 1.00 70.30 N ATOM 1009 CA GLY A 71 -35.395 48.774 -11.546 1.00 71.34 C ATOM 1010 C GLY A 71 -34.866 47.958 -12.708 1.00 3.31 C ATOM 1011 O GLY A 71 -33.656 47.800 -12.861 1.00 62.43 O ATOM 0 H GLY A 71 -35.342 50.440 -12.815 1.00 70.30 H new ATOM 0 HA2 GLY A 71 -34.780 48.588 -10.666 1.00 71.34 H new ATOM 0 HA3 GLY A 71 -36.405 48.443 -11.304 1.00 71.34 H new ATOM 1015 N GLU A 72 -35.774 47.440 -13.529 1.00 41.32 N ATOM 1016 CA GLU A 72 -35.390 46.633 -14.682 1.00 10.51 C ATOM 1017 C GLU A 72 -36.559 46.479 -15.651 1.00 21.13 C ATOM 1018 O GLU A 72 -37.704 46.683 -15.252 1.00 11.42 O ATOM 1019 CB GLU A 72 -34.902 45.256 -14.229 1.00 42.30 C ATOM 1020 CG GLU A 72 -34.002 44.567 -15.240 1.00 60.33 C ATOM 1021 CD GLU A 72 -32.585 44.387 -14.733 1.00 31.41 C ATOM 1022 OE1 GLU A 72 -32.420 43.869 -13.608 1.00 62.52 O ATOM 1023 OE2 GLU A 72 -31.641 44.764 -15.458 1.00 43.12 O ATOM 0 H GLU A 72 -36.780 47.565 -13.417 1.00 41.32 H new ATOM 0 HA GLU A 72 -34.578 47.145 -15.198 1.00 10.51 H new ATOM 0 HB2 GLU A 72 -34.362 45.362 -13.288 1.00 42.30 H new ATOM 0 HB3 GLU A 72 -35.765 44.621 -14.031 1.00 42.30 H new ATOM 0 HG2 GLU A 72 -34.421 43.592 -15.489 1.00 60.33 H new ATOM 0 HG3 GLU A 72 -33.983 45.150 -16.161 1.00 60.33 H new ATOM 1030 N CYS A 73 -36.248 46.126 -16.889 1.00 64.53 N ATOM 1031 CA CYS A 73 -37.278 45.950 -17.898 1.00 63.32 C ATOM 1032 C CYS A 73 -37.814 44.521 -17.792 1.00 53.11 C ATOM 1033 O CYS A 73 -37.187 43.554 -18.225 1.00 51.32 O ATOM 1034 CB CYS A 73 -36.754 46.259 -19.302 1.00 53.21 C ATOM 1035 SG CYS A 73 -35.361 47.444 -19.203 1.00 74.33 S ATOM 0 H CYS A 73 -35.297 45.957 -17.216 1.00 64.53 H new ATOM 0 HA CYS A 73 -38.089 46.656 -17.720 1.00 63.32 H new ATOM 0 HB2 CYS A 73 -36.427 45.340 -19.788 1.00 53.21 H new ATOM 0 HB3 CYS A 73 -37.554 46.675 -19.914 1.00 53.21 H new ATOM 0 HG CYS A 73 -35.779 48.632 -19.525 1.00 74.33 H new