USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 365 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 GLN : amide:sc= -1.08 K(o=-2.3,f=-0.11) USER MOD Set 1.2: A 64 GLN : amide:sc= -1.2 K(o=-2.3,f=-0.11) USER MOD Set 2.1: A 32 ASN : amide:sc= -2.66! K(o=-2.8!,f=-0.45) USER MOD Set 2.2: A 33 ASN : amide:sc= -0.139 K(o=-2.8,f=-0.45) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -1.17 K(o=-1.2,f=-6!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 38:sc= 0.16 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -167:sc= -0.0524 (180deg=-0.275) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 62 CYS SG : rot 110:sc= -4.61! USER MOD Single : A 68 GLN : amide:sc= -0.0548 K(o=-0.055,f=-0.7) USER MOD Single : A 71 THR OG1 : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -18.825 -24.089 14.872 1.00 21.21 N ATOM 364 CA LEU A 26 -17.913 -23.895 13.750 1.00 15.43 C ATOM 365 C LEU A 26 -18.312 -22.674 12.919 1.00 11.11 C ATOM 366 O LEU A 26 -19.442 -22.183 12.997 1.00 33.23 O ATOM 367 CB LEU A 26 -17.854 -25.154 12.858 1.00 3.44 C ATOM 368 CG LEU A 26 -16.888 -26.264 13.327 1.00 42.43 C ATOM 369 CD1 LEU A 26 -17.248 -26.768 14.720 1.00 63.11 C ATOM 370 CD2 LEU A 26 -16.871 -27.422 12.329 1.00 21.13 C ATOM 0 HA LEU A 26 -16.919 -23.719 14.162 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -18.857 -25.576 12.790 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.567 -24.850 11.851 1.00 3.44 H new ATOM 0 HG LEU A 26 -15.889 -25.830 13.377 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -16.547 -27.548 15.017 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -17.195 -25.943 15.430 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -18.260 -27.174 14.710 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -16.184 -28.193 12.678 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -17.873 -27.841 12.241 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -16.543 -27.058 11.355 1.00 21.13 H new ATOM 382 N TYR A 27 -17.360 -22.193 12.136 1.00 5.01 N ATOM 383 CA TYR A 27 -17.556 -21.073 11.226 1.00 1.23 C ATOM 384 C TYR A 27 -17.021 -21.437 9.848 1.00 21.45 C ATOM 385 O TYR A 27 -16.063 -22.209 9.729 1.00 35.30 O ATOM 386 CB TYR A 27 -16.835 -19.812 11.738 1.00 52.12 C ATOM 387 CG TYR A 27 -17.608 -19.012 12.775 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.813 -19.500 14.062 1.00 64.22 C ATOM 389 CD2 TYR A 27 -18.124 -17.758 12.460 1.00 22.21 C ATOM 390 CE1 TYR A 27 -18.512 -18.762 15.000 1.00 54.23 C ATOM 391 CE2 TYR A 27 -18.822 -17.017 13.392 1.00 1.01 C ATOM 392 CZ TYR A 27 -19.013 -17.522 14.661 1.00 13.21 C ATOM 393 OH TYR A 27 -19.711 -16.787 15.594 1.00 30.44 O ATOM 0 H TYR A 27 -16.414 -22.575 12.113 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.624 -20.861 11.168 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.877 -20.107 12.167 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.618 -19.165 10.888 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -17.421 -20.469 14.332 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.975 -17.358 11.468 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -18.665 -19.155 15.994 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -19.217 -16.047 13.129 1.00 1.01 H new ATOM 0 HH TYR A 27 -19.994 -15.937 15.196 1.00 30.44 H new ATOM 403 N PHE A 28 -17.648 -20.881 8.821 1.00 71.32 N ATOM 404 CA PHE A 28 -17.217 -21.056 7.440 1.00 10.14 C ATOM 405 C PHE A 28 -16.815 -19.706 6.868 1.00 42.44 C ATOM 406 O PHE A 28 -17.176 -18.665 7.420 1.00 44.14 O ATOM 407 CB PHE A 28 -18.351 -21.664 6.587 1.00 40.34 C ATOM 408 CG PHE A 28 -18.057 -23.052 6.080 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.834 -23.340 5.503 1.00 74.33 C ATOM 410 CD2 PHE A 28 -18.995 -24.066 6.190 1.00 65.42 C ATOM 411 CE1 PHE A 28 -16.558 -24.608 5.042 1.00 21.32 C ATOM 412 CE2 PHE A 28 -18.718 -25.340 5.728 1.00 62.14 C ATOM 413 CZ PHE A 28 -17.497 -25.608 5.153 1.00 60.33 C ATOM 0 H PHE A 28 -18.475 -20.292 8.922 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.367 -21.738 7.419 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -19.265 -21.691 7.181 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.543 -21.010 5.736 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -16.089 -22.564 5.413 1.00 74.33 H new ATOM 0 HD2 PHE A 28 -19.954 -23.859 6.642 1.00 65.42 H new ATOM 0 HE1 PHE A 28 -15.600 -24.819 4.591 1.00 21.32 H new ATOM 0 HE2 PHE A 28 -19.458 -26.122 5.818 1.00 62.14 H new ATOM 0 HZ PHE A 28 -17.276 -26.601 4.790 1.00 60.33 H new ATOM 423 N VAL A 29 -16.072 -19.718 5.770 1.00 31.31 N ATOM 424 CA VAL A 29 -15.776 -18.496 5.047 1.00 3.35 C ATOM 425 C VAL A 29 -16.798 -18.372 3.929 1.00 63.31 C ATOM 426 O VAL A 29 -17.146 -19.369 3.311 1.00 22.10 O ATOM 427 CB VAL A 29 -14.334 -18.519 4.480 1.00 23.40 C ATOM 428 CG1 VAL A 29 -14.076 -17.336 3.553 1.00 63.55 C ATOM 429 CG2 VAL A 29 -13.314 -18.551 5.619 1.00 71.30 C ATOM 0 H VAL A 29 -15.665 -20.560 5.364 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.836 -17.637 5.715 1.00 3.35 H new ATOM 0 HB VAL A 29 -14.223 -19.427 3.887 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -13.055 -17.386 3.175 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.775 -17.370 2.717 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -14.214 -16.405 4.104 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -12.306 -18.567 5.204 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -13.436 -17.665 6.242 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.472 -19.444 6.224 1.00 71.30 H new ATOM 439 N VAL A 30 -17.329 -17.181 3.695 1.00 64.44 N ATOM 440 CA VAL A 30 -18.364 -17.014 2.682 1.00 74.31 C ATOM 441 C VAL A 30 -18.101 -15.804 1.805 1.00 41.10 C ATOM 442 O VAL A 30 -17.271 -14.945 2.132 1.00 44.12 O ATOM 443 CB VAL A 30 -19.777 -16.900 3.303 1.00 20.14 C ATOM 444 CG1 VAL A 30 -20.115 -18.160 4.097 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.907 -15.647 4.171 1.00 64.13 C ATOM 0 H VAL A 30 -17.066 -16.326 4.185 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.329 -17.913 2.066 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.496 -16.806 2.490 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -21.112 -18.063 4.527 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -20.088 -19.025 3.435 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -19.386 -18.292 4.897 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.911 -15.598 4.591 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -19.177 -15.687 4.979 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -19.725 -14.762 3.562 1.00 64.13 H new ATOM 455 N ARG A 31 -18.805 -15.765 0.680 1.00 74.21 N ATOM 456 CA ARG A 31 -18.696 -14.668 -0.276 1.00 61.34 C ATOM 457 C ARG A 31 -19.827 -14.748 -1.300 1.00 65.32 C ATOM 458 O ARG A 31 -20.578 -15.723 -1.320 1.00 35.24 O ATOM 459 CB ARG A 31 -17.332 -14.730 -0.989 1.00 41.42 C ATOM 460 CG ARG A 31 -17.001 -16.112 -1.551 1.00 24.13 C ATOM 461 CD ARG A 31 -15.640 -16.144 -2.245 1.00 34.43 C ATOM 462 NE ARG A 31 -15.642 -15.419 -3.515 1.00 52.03 N ATOM 463 CZ ARG A 31 -14.563 -15.243 -4.284 1.00 70.33 C ATOM 464 NH1 ARG A 31 -13.381 -15.722 -3.914 1.00 13.04 N ATOM 465 NH2 ARG A 31 -14.669 -14.595 -5.433 1.00 53.34 N ATOM 0 H ARG A 31 -19.466 -16.491 0.404 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.775 -13.722 0.260 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -17.322 -14.004 -1.802 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.551 -14.435 -0.289 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -17.011 -16.843 -0.742 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -17.775 -16.409 -2.259 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -14.889 -15.711 -1.584 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -15.350 -17.180 -2.422 1.00 34.43 H new ATOM 0 HE ARG A 31 -16.525 -15.021 -3.835 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -13.289 -16.231 -3.035 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -12.565 -15.581 -4.509 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -15.574 -14.230 -5.731 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -13.846 -14.460 -6.020 1.00 53.34 H new ATOM 479 N ASN A 32 -19.976 -13.701 -2.112 1.00 2.23 N ATOM 480 CA ASN A 32 -20.819 -13.771 -3.309 1.00 31.43 C ATOM 481 C ASN A 32 -20.580 -12.573 -4.215 1.00 1.13 C ATOM 482 O ASN A 32 -20.470 -11.448 -3.737 1.00 32.34 O ATOM 483 CB ASN A 32 -22.317 -13.837 -2.956 1.00 44.45 C ATOM 484 CG ASN A 32 -22.850 -12.602 -2.228 1.00 22.14 C ATOM 485 OD1 ASN A 32 -23.976 -12.164 -2.476 1.00 21.30 O ATOM 486 ND2 ASN A 32 -22.071 -12.044 -1.310 1.00 21.21 N ATOM 0 H ASN A 32 -19.527 -12.797 -1.965 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.541 -14.688 -3.830 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -22.888 -13.977 -3.874 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.493 -14.715 -2.334 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -22.399 -11.231 -0.788 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -21.144 -12.428 -1.126 1.00 21.21 H new ATOM 493 N ASN A 33 -20.557 -12.842 -5.527 1.00 42.50 N ATOM 494 CA ASN A 33 -20.437 -11.828 -6.597 1.00 1.24 C ATOM 495 C ASN A 33 -19.500 -10.647 -6.264 1.00 14.24 C ATOM 496 O ASN A 33 -19.526 -9.626 -6.949 1.00 32.20 O ATOM 497 CB ASN A 33 -21.832 -11.299 -6.991 1.00 73.12 C ATOM 498 CG ASN A 33 -22.508 -10.491 -5.894 1.00 2.33 C ATOM 499 OD1 ASN A 33 -22.280 -9.290 -5.761 1.00 42.53 O ATOM 500 ND2 ASN A 33 -23.373 -11.136 -5.122 1.00 65.15 N ATOM 0 H ASN A 33 -20.623 -13.793 -5.889 1.00 42.50 H new ATOM 0 HA ASN A 33 -19.973 -12.346 -7.436 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -21.738 -10.679 -7.882 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -22.470 -12.142 -7.255 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -23.875 -10.635 -4.389 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -23.536 -12.133 -5.262 1.00 65.15 H new ATOM 507 N GLU A 34 -18.649 -10.789 -5.249 1.00 12.12 N ATOM 508 CA GLU A 34 -17.842 -9.666 -4.762 1.00 15.25 C ATOM 509 C GLU A 34 -16.351 -9.855 -5.038 1.00 55.43 C ATOM 510 O GLU A 34 -15.618 -8.875 -5.190 1.00 11.43 O ATOM 511 CB GLU A 34 -18.090 -9.464 -3.260 1.00 31.40 C ATOM 512 CG GLU A 34 -17.776 -10.687 -2.403 1.00 45.21 C ATOM 513 CD GLU A 34 -18.250 -10.526 -0.968 1.00 55.45 C ATOM 514 OE1 GLU A 34 -17.563 -9.844 -0.177 1.00 52.32 O ATOM 515 OE2 GLU A 34 -19.317 -11.075 -0.627 1.00 70.25 O ATOM 0 H GLU A 34 -18.499 -11.665 -4.749 1.00 12.12 H new ATOM 0 HA GLU A 34 -18.152 -8.775 -5.309 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -17.485 -8.626 -2.913 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -19.134 -9.187 -3.110 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -18.248 -11.566 -2.842 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -16.701 -10.866 -2.410 1.00 45.21 H new ATOM 522 N GLY A 35 -15.898 -11.107 -5.087 1.00 13.30 N ATOM 523 CA GLY A 35 -14.476 -11.375 -5.254 1.00 3.53 C ATOM 524 C GLY A 35 -13.700 -11.105 -3.975 1.00 21.20 C ATOM 525 O GLY A 35 -12.468 -11.136 -3.957 1.00 11.05 O ATOM 0 H GLY A 35 -16.486 -11.937 -5.015 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -14.334 -12.413 -5.554 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -14.080 -10.754 -6.058 1.00 3.53 H new ATOM 529 N GLN A 36 -14.439 -10.837 -2.907 1.00 72.42 N ATOM 530 CA GLN A 36 -13.880 -10.566 -1.585 1.00 74.31 C ATOM 531 C GLN A 36 -14.337 -11.669 -0.626 1.00 21.04 C ATOM 532 O GLN A 36 -15.220 -12.456 -0.969 1.00 51.11 O ATOM 533 CB GLN A 36 -14.348 -9.174 -1.112 1.00 41.20 C ATOM 534 CG GLN A 36 -13.843 -8.745 0.266 1.00 14.33 C ATOM 535 CD GLN A 36 -12.334 -8.560 0.344 1.00 24.11 C ATOM 536 OE1 GLN A 36 -11.571 -9.221 -0.354 1.00 61.54 O ATOM 537 NE2 GLN A 36 -11.897 -7.652 1.201 1.00 51.11 N ATOM 0 H GLN A 36 -15.458 -10.801 -2.933 1.00 72.42 H new ATOM 0 HA GLN A 36 -12.790 -10.562 -1.616 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -14.027 -8.433 -1.844 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -15.438 -9.160 -1.101 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -14.328 -7.809 0.544 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -14.145 -9.491 1.001 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -12.561 -7.121 1.765 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -10.896 -7.482 1.298 1.00 51.11 H new ATOM 546 N TYR A 37 -13.737 -11.738 0.559 1.00 44.03 N ATOM 547 CA TYR A 37 -14.045 -12.800 1.517 1.00 31.33 C ATOM 548 C TYR A 37 -14.738 -12.276 2.766 1.00 72.14 C ATOM 549 O TYR A 37 -14.597 -11.107 3.131 1.00 73.10 O ATOM 550 CB TYR A 37 -12.767 -13.554 1.904 1.00 65.43 C ATOM 551 CG TYR A 37 -12.357 -14.576 0.868 1.00 23.52 C ATOM 552 CD1 TYR A 37 -13.116 -15.722 0.692 1.00 60.30 C ATOM 553 CD2 TYR A 37 -11.238 -14.395 0.059 1.00 24.31 C ATOM 554 CE1 TYR A 37 -12.776 -16.665 -0.255 1.00 72.34 C ATOM 555 CE2 TYR A 37 -10.893 -15.335 -0.896 1.00 24.44 C ATOM 556 CZ TYR A 37 -11.666 -16.467 -1.048 1.00 11.32 C ATOM 557 OH TYR A 37 -11.333 -17.404 -1.997 1.00 0.35 O ATOM 0 H TYR A 37 -13.035 -11.072 0.881 1.00 44.03 H new ATOM 0 HA TYR A 37 -14.738 -13.482 1.024 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.956 -12.839 2.044 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.920 -14.053 2.861 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -13.989 -15.879 1.307 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -10.632 -13.509 0.179 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -13.377 -17.555 -0.375 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -10.024 -15.183 -1.519 1.00 24.44 H new ATOM 0 HH TYR A 37 -10.526 -17.116 -2.472 1.00 0.35 H new ATOM 567 N SER A 38 -15.515 -13.160 3.392 1.00 71.15 N ATOM 568 CA SER A 38 -16.140 -12.905 4.684 1.00 73.51 C ATOM 569 C SER A 38 -16.245 -14.216 5.468 1.00 12.10 C ATOM 570 O SER A 38 -15.810 -15.260 4.986 1.00 11.10 O ATOM 571 CB SER A 38 -17.536 -12.288 4.496 1.00 52.44 C ATOM 572 OG SER A 38 -17.459 -11.018 3.864 1.00 71.45 O ATOM 0 H SER A 38 -15.729 -14.081 3.010 1.00 71.15 H new ATOM 0 HA SER A 38 -15.525 -12.198 5.241 1.00 73.51 H new ATOM 0 HB2 SER A 38 -18.154 -12.957 3.898 1.00 52.44 H new ATOM 0 HB3 SER A 38 -18.024 -12.185 5.465 1.00 52.44 H new ATOM 0 HG SER A 38 -18.361 -10.651 3.756 1.00 71.45 H new ATOM 578 N VAL A 39 -16.808 -14.162 6.671 1.00 63.03 N ATOM 579 CA VAL A 39 -17.030 -15.368 7.470 1.00 5.30 C ATOM 580 C VAL A 39 -18.501 -15.503 7.839 1.00 14.12 C ATOM 581 O VAL A 39 -19.267 -14.541 7.750 1.00 3.12 O ATOM 582 CB VAL A 39 -16.162 -15.398 8.756 1.00 35.10 C ATOM 583 CG1 VAL A 39 -14.685 -15.598 8.406 1.00 34.34 C ATOM 584 CG2 VAL A 39 -16.362 -14.125 9.576 1.00 24.42 C ATOM 0 H VAL A 39 -17.119 -13.299 7.116 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.729 -16.213 6.850 1.00 5.30 H new ATOM 0 HB VAL A 39 -16.483 -16.243 9.365 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -14.093 -15.616 9.321 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -14.561 -16.542 7.875 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -14.347 -14.778 7.772 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -15.744 -14.169 10.473 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -16.075 -13.259 8.979 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -17.410 -14.037 9.862 1.00 24.42 H new ATOM 594 N TRP A 40 -18.886 -16.702 8.259 1.00 31.10 N ATOM 595 CA TRP A 40 -20.281 -17.021 8.539 1.00 74.31 C ATOM 596 C TRP A 40 -20.362 -18.098 9.614 1.00 25.31 C ATOM 597 O TRP A 40 -19.467 -18.936 9.728 1.00 1.51 O ATOM 598 CB TRP A 40 -20.949 -17.496 7.243 1.00 25.04 C ATOM 599 CG TRP A 40 -22.426 -17.753 7.330 1.00 64.03 C ATOM 600 CD1 TRP A 40 -23.060 -18.956 7.180 1.00 73.50 C ATOM 601 CD2 TRP A 40 -23.453 -16.783 7.562 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.418 -18.785 7.287 1.00 4.55 N ATOM 603 CE2 TRP A 40 -24.682 -17.467 7.531 1.00 73.33 C ATOM 604 CE3 TRP A 40 -23.456 -15.402 7.796 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -25.894 -16.823 7.714 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -24.666 -14.764 7.983 1.00 51.14 C ATOM 607 CH2 TRP A 40 -25.872 -15.477 7.943 1.00 71.21 C ATOM 0 H TRP A 40 -18.243 -17.478 8.415 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.800 -16.136 8.907 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.774 -16.748 6.470 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.458 -18.413 6.917 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.566 -19.900 7.004 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -25.117 -19.523 7.199 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -22.530 -14.847 7.829 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -26.826 -17.367 7.677 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -24.683 -13.699 8.163 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -26.803 -14.951 8.096 1.00 71.21 H new ATOM 618 N MET A 41 -21.429 -18.072 10.402 1.00 15.53 N ATOM 619 CA MET A 41 -21.604 -19.032 11.489 1.00 1.22 C ATOM 620 C MET A 41 -22.264 -20.307 10.967 1.00 72.33 C ATOM 621 O MET A 41 -23.318 -20.249 10.328 1.00 71.32 O ATOM 622 CB MET A 41 -22.441 -18.412 12.618 1.00 42.31 C ATOM 623 CG MET A 41 -22.509 -19.266 13.878 1.00 31.15 C ATOM 624 SD MET A 41 -23.399 -18.447 15.220 1.00 32.11 S ATOM 625 CE MET A 41 -23.115 -19.601 16.559 1.00 73.30 C ATOM 0 H MET A 41 -22.188 -17.397 10.310 1.00 15.53 H new ATOM 0 HA MET A 41 -20.624 -19.291 11.890 1.00 1.22 H new ATOM 0 HB2 MET A 41 -22.024 -17.438 12.873 1.00 42.31 H new ATOM 0 HB3 MET A 41 -23.453 -18.239 12.253 1.00 42.31 H new ATOM 0 HG2 MET A 41 -22.998 -20.212 13.646 1.00 31.15 H new ATOM 0 HG3 MET A 41 -21.497 -19.502 14.208 1.00 31.15 H new ATOM 0 HE1 MET A 41 -23.603 -19.237 17.463 1.00 73.30 H new ATOM 0 HE2 MET A 41 -23.525 -20.575 16.293 1.00 73.30 H new ATOM 0 HE3 MET A 41 -22.044 -19.695 16.738 1.00 73.30 H new ATOM 635 N ASP A 42 -21.637 -21.451 11.236 1.00 51.30 N ATOM 636 CA ASP A 42 -22.134 -22.739 10.754 1.00 11.42 C ATOM 637 C ASP A 42 -23.466 -23.091 11.412 1.00 34.45 C ATOM 638 O ASP A 42 -23.682 -22.812 12.596 1.00 34.15 O ATOM 639 CB ASP A 42 -21.103 -23.846 11.019 1.00 70.44 C ATOM 640 CG ASP A 42 -21.608 -25.232 10.646 1.00 62.11 C ATOM 641 OD1 ASP A 42 -21.862 -25.477 9.449 1.00 62.33 O ATOM 642 OD2 ASP A 42 -21.753 -26.083 11.552 1.00 14.52 O ATOM 0 H ASP A 42 -20.781 -21.512 11.787 1.00 51.30 H new ATOM 0 HA ASP A 42 -22.294 -22.658 9.679 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -20.196 -23.632 10.454 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -20.831 -23.836 12.075 1.00 70.44 H new ATOM 647 N GLY A 43 -24.350 -23.704 10.631 1.00 43.50 N ATOM 648 CA GLY A 43 -25.675 -24.058 11.104 1.00 3.14 C ATOM 649 C GLY A 43 -26.756 -23.222 10.443 1.00 31.24 C ATOM 650 O GLY A 43 -27.935 -23.573 10.487 1.00 3.04 O ATOM 0 H GLY A 43 -24.167 -23.965 9.662 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -25.861 -25.114 10.906 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.722 -23.923 12.185 1.00 3.14 H new ATOM 654 N ARG A 44 -26.351 -22.119 9.819 1.00 4.12 N ATOM 655 CA ARG A 44 -27.289 -21.204 9.168 1.00 32.44 C ATOM 656 C ARG A 44 -27.257 -21.398 7.652 1.00 64.22 C ATOM 657 O ARG A 44 -26.181 -21.498 7.055 1.00 52.23 O ATOM 658 CB ARG A 44 -26.937 -19.753 9.514 1.00 0.23 C ATOM 659 CG ARG A 44 -26.837 -19.481 11.012 1.00 25.34 C ATOM 660 CD ARG A 44 -26.464 -18.033 11.292 1.00 30.41 C ATOM 661 NE ARG A 44 -26.205 -17.795 12.714 1.00 65.32 N ATOM 662 CZ ARG A 44 -26.092 -16.584 13.258 1.00 41.11 C ATOM 663 NH1 ARG A 44 -26.265 -15.498 12.511 1.00 33.33 N ATOM 664 NH2 ARG A 44 -25.815 -16.456 14.549 1.00 23.54 N ATOM 0 H ARG A 44 -25.374 -21.835 9.749 1.00 4.12 H new ATOM 0 HA ARG A 44 -28.294 -21.423 9.530 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -25.987 -19.498 9.044 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -27.692 -19.094 9.085 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -27.790 -19.711 11.489 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -26.091 -20.142 11.454 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -25.579 -17.769 10.714 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -27.270 -17.380 10.957 1.00 30.41 H new ATOM 0 HE ARG A 44 -26.105 -18.606 13.325 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -26.485 -15.591 11.519 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -26.178 -14.572 12.930 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -25.688 -17.286 15.128 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -25.729 -15.528 14.963 1.00 23.54 H new ATOM 678 N SER A 45 -28.434 -21.440 7.036 1.00 20.53 N ATOM 679 CA SER A 45 -28.552 -21.622 5.595 1.00 5.15 C ATOM 680 C SER A 45 -28.408 -20.288 4.876 1.00 72.32 C ATOM 681 O SER A 45 -29.182 -19.354 5.101 1.00 4.10 O ATOM 682 CB SER A 45 -29.893 -22.287 5.260 1.00 43.33 C ATOM 683 OG SER A 45 -30.968 -21.598 5.873 1.00 24.12 O ATOM 0 H SER A 45 -29.328 -21.349 7.519 1.00 20.53 H new ATOM 0 HA SER A 45 -27.749 -22.274 5.252 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.035 -22.303 4.179 1.00 43.33 H new ATOM 0 HB3 SER A 45 -29.883 -23.324 5.595 1.00 43.33 H new ATOM 0 HG SER A 45 -30.793 -20.634 5.853 1.00 24.12 H new ATOM 689 N LEU A 46 -27.396 -20.212 4.027 1.00 30.11 N ATOM 690 CA LEU A 46 -27.110 -19.009 3.269 1.00 41.30 C ATOM 691 C LEU A 46 -28.187 -18.730 2.223 1.00 52.25 C ATOM 692 O LEU A 46 -28.739 -19.654 1.622 1.00 65.25 O ATOM 693 CB LEU A 46 -25.743 -19.138 2.602 1.00 31.30 C ATOM 694 CG LEU A 46 -24.547 -18.899 3.530 1.00 40.51 C ATOM 695 CD1 LEU A 46 -23.244 -19.149 2.788 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.578 -17.480 4.096 1.00 11.43 C ATOM 0 H LEU A 46 -26.752 -20.982 3.845 1.00 30.11 H new ATOM 0 HA LEU A 46 -27.102 -18.166 3.960 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.657 -20.136 2.173 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.690 -18.430 1.775 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.612 -19.599 4.363 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.404 -18.975 3.460 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -23.219 -20.180 2.434 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -23.174 -18.472 1.937 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.720 -17.331 4.752 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -24.538 -16.761 3.278 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -25.498 -17.334 4.662 1.00 11.43 H new ATOM 708 N PRO A 47 -28.499 -17.442 1.999 1.00 40.22 N ATOM 709 CA PRO A 47 -29.491 -17.038 1.010 1.00 35.22 C ATOM 710 C PRO A 47 -28.961 -17.151 -0.424 1.00 3.22 C ATOM 711 O PRO A 47 -27.744 -17.084 -0.664 1.00 43.43 O ATOM 712 CB PRO A 47 -29.804 -15.582 1.381 1.00 55.23 C ATOM 713 CG PRO A 47 -28.593 -15.083 2.103 1.00 33.22 C ATOM 714 CD PRO A 47 -27.907 -16.286 2.706 1.00 72.34 C ATOM 0 HA PRO A 47 -30.372 -17.679 1.026 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -30.004 -14.985 0.491 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -30.690 -15.520 2.012 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.924 -14.561 1.418 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -28.874 -14.371 2.879 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.828 -16.242 2.561 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -28.082 -16.346 3.780 1.00 72.34 H new ATOM 722 N ALA A 48 -29.891 -17.329 -1.364 1.00 24.10 N ATOM 723 CA ALA A 48 -29.562 -17.501 -2.778 1.00 45.31 C ATOM 724 C ALA A 48 -28.544 -16.465 -3.245 1.00 10.30 C ATOM 725 O ALA A 48 -28.740 -15.258 -3.066 1.00 50.42 O ATOM 726 CB ALA A 48 -30.826 -17.423 -3.631 1.00 71.43 C ATOM 0 H ALA A 48 -30.891 -17.358 -1.166 1.00 24.10 H new ATOM 0 HA ALA A 48 -29.113 -18.487 -2.897 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.565 -17.553 -4.681 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.518 -18.209 -3.329 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -31.299 -16.451 -3.492 1.00 71.43 H new ATOM 732 N GLY A 49 -27.453 -16.944 -3.826 1.00 61.20 N ATOM 733 CA GLY A 49 -26.398 -16.068 -4.298 1.00 60.31 C ATOM 734 C GLY A 49 -25.120 -16.231 -3.501 1.00 71.01 C ATOM 735 O GLY A 49 -24.024 -16.143 -4.057 1.00 13.20 O ATOM 0 H GLY A 49 -27.278 -17.937 -3.981 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -26.198 -16.276 -5.349 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.733 -15.033 -4.237 1.00 60.31 H new ATOM 739 N TRP A 50 -25.256 -16.490 -2.199 1.00 52.24 N ATOM 740 CA TRP A 50 -24.094 -16.623 -1.322 1.00 31.12 C ATOM 741 C TRP A 50 -23.433 -17.985 -1.516 1.00 32.34 C ATOM 742 O TRP A 50 -24.068 -18.930 -1.993 1.00 34.24 O ATOM 743 CB TRP A 50 -24.505 -16.422 0.146 1.00 51.44 C ATOM 744 CG TRP A 50 -25.010 -15.037 0.443 1.00 52.31 C ATOM 745 CD1 TRP A 50 -26.026 -14.376 -0.191 1.00 43.21 C ATOM 746 CD2 TRP A 50 -24.525 -14.145 1.455 1.00 52.50 C ATOM 747 NE1 TRP A 50 -26.198 -13.131 0.364 1.00 1.04 N ATOM 748 CE2 TRP A 50 -25.289 -12.965 1.376 1.00 0.44 C ATOM 749 CE3 TRP A 50 -23.516 -14.231 2.419 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -25.076 -11.881 2.226 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -23.306 -13.155 3.262 1.00 43.03 C ATOM 752 CH2 TRP A 50 -24.083 -11.992 3.162 1.00 53.43 C ATOM 0 H TRP A 50 -26.155 -16.611 -1.732 1.00 52.24 H new ATOM 0 HA TRP A 50 -23.370 -15.851 -1.584 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -25.280 -17.145 0.400 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.649 -16.633 0.787 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.608 -14.775 -1.009 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -26.890 -12.442 0.070 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -22.911 -15.122 2.504 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -25.674 -10.985 2.149 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -22.530 -13.211 4.011 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -23.895 -11.169 3.835 1.00 53.43 H new ATOM 763 N GLU A 51 -22.154 -18.074 -1.164 1.00 31.52 N ATOM 764 CA GLU A 51 -21.386 -19.304 -1.332 1.00 65.54 C ATOM 765 C GLU A 51 -20.381 -19.477 -0.190 1.00 44.41 C ATOM 766 O GLU A 51 -19.858 -18.488 0.348 1.00 23.22 O ATOM 767 CB GLU A 51 -20.675 -19.288 -2.694 1.00 21.21 C ATOM 768 CG GLU A 51 -19.652 -18.160 -2.850 1.00 31.04 C ATOM 769 CD GLU A 51 -19.487 -17.680 -4.285 1.00 61.44 C ATOM 770 OE1 GLU A 51 -19.938 -18.382 -5.216 1.00 74.23 O ATOM 771 OE2 GLU A 51 -18.919 -16.583 -4.490 1.00 2.31 O ATOM 0 H GLU A 51 -21.624 -17.303 -0.758 1.00 31.52 H new ATOM 0 HA GLU A 51 -22.067 -20.154 -1.303 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.172 -20.244 -2.841 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.423 -19.198 -3.482 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.954 -17.318 -2.227 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.687 -18.502 -2.477 1.00 31.04 H new ATOM 778 N THR A 52 -20.135 -20.740 0.179 1.00 32.54 N ATOM 779 CA THR A 52 -19.239 -21.086 1.283 1.00 63.35 C ATOM 780 C THR A 52 -17.851 -21.482 0.774 1.00 21.15 C ATOM 781 O THR A 52 -17.675 -21.781 -0.409 1.00 10.23 O ATOM 782 CB THR A 52 -19.823 -22.249 2.124 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.210 -23.331 1.263 1.00 14.24 O ATOM 784 CG2 THR A 52 -21.028 -21.797 2.939 1.00 41.04 C ATOM 0 H THR A 52 -20.553 -21.549 -0.281 1.00 32.54 H new ATOM 0 HA THR A 52 -19.144 -20.198 1.908 1.00 63.35 H new ATOM 0 HB THR A 52 -19.047 -22.582 2.813 1.00 43.32 H new ATOM 0 HG1 THR A 52 -20.577 -24.063 1.802 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.412 -22.638 3.517 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.730 -20.997 3.617 1.00 41.04 H new ATOM 0 HG23 THR A 52 -21.805 -21.433 2.268 1.00 41.04 H new ATOM 792 N VAL A 53 -16.875 -21.480 1.685 1.00 23.41 N ATOM 793 CA VAL A 53 -15.479 -21.802 1.380 1.00 22.34 C ATOM 794 C VAL A 53 -14.694 -22.041 2.673 1.00 44.25 C ATOM 795 O VAL A 53 -15.042 -21.506 3.745 1.00 74.21 O ATOM 796 CB VAL A 53 -14.754 -20.683 0.552 1.00 51.30 C ATOM 797 CG1 VAL A 53 -14.818 -20.969 -0.949 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.341 -19.302 0.848 1.00 31.43 C ATOM 0 H VAL A 53 -17.034 -21.252 2.666 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.504 -22.705 0.770 1.00 22.34 H new ATOM 0 HB VAL A 53 -13.708 -20.686 0.859 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -14.307 -20.175 -1.493 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -14.333 -21.923 -1.159 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -15.860 -21.014 -1.267 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -14.817 -18.550 0.259 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.400 -19.293 0.588 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -15.226 -19.077 1.908 1.00 31.43 H new ATOM 808 N GLY A 54 -13.645 -22.856 2.561 1.00 3.04 N ATOM 809 CA GLY A 54 -12.734 -23.091 3.666 1.00 22.23 C ATOM 810 C GLY A 54 -12.985 -24.399 4.387 1.00 33.01 C ATOM 811 O GLY A 54 -13.813 -25.211 3.966 1.00 72.20 O ATOM 0 H GLY A 54 -13.410 -23.364 1.708 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.711 -23.082 3.291 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.820 -22.270 4.378 1.00 22.23 H new ATOM 815 N GLU A 55 -12.242 -24.610 5.462 1.00 4.43 N ATOM 816 CA GLU A 55 -12.452 -25.736 6.356 1.00 31.03 C ATOM 817 C GLU A 55 -13.165 -25.216 7.601 1.00 24.14 C ATOM 818 O GLU A 55 -12.611 -24.377 8.316 1.00 23.13 O ATOM 819 CB GLU A 55 -11.100 -26.367 6.728 1.00 24.22 C ATOM 820 CG GLU A 55 -11.199 -27.625 7.588 1.00 31.31 C ATOM 821 CD GLU A 55 -11.845 -28.796 6.862 1.00 15.13 C ATOM 822 OE1 GLU A 55 -11.225 -29.332 5.918 1.00 54.04 O ATOM 823 OE2 GLU A 55 -12.973 -29.189 7.230 1.00 72.41 O ATOM 0 H GLU A 55 -11.472 -24.001 5.740 1.00 4.43 H new ATOM 0 HA GLU A 55 -13.058 -26.504 5.874 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -10.564 -26.611 5.811 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -10.502 -25.626 7.259 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -10.200 -27.914 7.914 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -11.775 -27.400 8.486 1.00 31.31 H new ATOM 830 N PRO A 56 -14.405 -25.667 7.867 1.00 15.13 N ATOM 831 CA PRO A 56 -15.212 -25.118 8.959 1.00 1.52 C ATOM 832 C PRO A 56 -14.533 -25.299 10.318 1.00 72.40 C ATOM 833 O PRO A 56 -14.167 -26.414 10.697 1.00 53.12 O ATOM 834 CB PRO A 56 -16.528 -25.908 8.874 1.00 31.21 C ATOM 835 CG PRO A 56 -16.175 -27.155 8.139 1.00 3.01 C ATOM 836 CD PRO A 56 -15.123 -26.741 7.148 1.00 64.45 C ATOM 0 HA PRO A 56 -15.360 -24.042 8.866 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -16.921 -26.131 9.866 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.296 -25.342 8.347 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -15.798 -27.920 8.818 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -17.046 -27.576 7.637 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -14.462 -27.568 6.890 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -15.562 -26.382 6.217 1.00 64.45 H new ATOM 844 N ALA A 57 -14.356 -24.195 11.034 1.00 33.55 N ATOM 845 CA ALA A 57 -13.688 -24.204 12.334 1.00 55.44 C ATOM 846 C ALA A 57 -14.062 -22.951 13.117 1.00 31.23 C ATOM 847 O ALA A 57 -14.707 -22.059 12.574 1.00 52.10 O ATOM 848 CB ALA A 57 -12.176 -24.301 12.159 1.00 52.45 C ATOM 0 H ALA A 57 -14.669 -23.272 10.734 1.00 33.55 H new ATOM 0 HA ALA A 57 -14.018 -25.078 12.895 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.696 -24.306 13.138 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.929 -25.221 11.629 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.820 -23.445 11.585 1.00 52.45 H new ATOM 854 N THR A 58 -13.640 -22.874 14.378 1.00 61.34 N ATOM 855 CA THR A 58 -14.022 -21.766 15.255 1.00 41.54 C ATOM 856 C THR A 58 -13.650 -20.413 14.632 1.00 53.23 C ATOM 857 O THR A 58 -12.717 -20.331 13.827 1.00 72.34 O ATOM 858 CB THR A 58 -13.359 -21.900 16.653 1.00 32.00 C ATOM 859 OG1 THR A 58 -13.867 -20.899 17.542 1.00 12.31 O ATOM 860 CG2 THR A 58 -11.838 -21.780 16.569 1.00 4.31 C ATOM 0 H THR A 58 -13.033 -23.566 14.817 1.00 61.34 H new ATOM 0 HA THR A 58 -15.104 -21.810 15.377 1.00 41.54 H new ATOM 0 HB THR A 58 -13.604 -22.891 17.036 1.00 32.00 H new ATOM 0 HG1 THR A 58 -13.443 -20.995 18.420 1.00 12.31 H new ATOM 0 HG21 THR A 58 -11.410 -21.879 17.566 1.00 4.31 H new ATOM 0 HG22 THR A 58 -11.446 -22.568 15.926 1.00 4.31 H new ATOM 0 HG23 THR A 58 -11.572 -20.808 16.155 1.00 4.31 H new ATOM 868 N LYS A 59 -14.385 -19.364 15.017 1.00 20.01 N ATOM 869 CA LYS A 59 -14.185 -18.011 14.487 1.00 44.32 C ATOM 870 C LYS A 59 -12.699 -17.661 14.422 1.00 75.31 C ATOM 871 O LYS A 59 -12.222 -17.103 13.430 1.00 55.41 O ATOM 872 CB LYS A 59 -14.926 -16.996 15.373 1.00 22.43 C ATOM 873 CG LYS A 59 -14.723 -15.539 14.968 1.00 75.31 C ATOM 874 CD LYS A 59 -15.260 -15.252 13.567 1.00 22.03 C ATOM 875 CE LYS A 59 -15.100 -13.783 13.191 1.00 60.14 C ATOM 876 NZ LYS A 59 -15.830 -12.883 14.123 1.00 44.44 N ATOM 0 H LYS A 59 -15.135 -19.429 15.705 1.00 20.01 H new ATOM 0 HA LYS A 59 -14.586 -17.973 13.474 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -15.992 -17.222 15.349 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -14.596 -17.123 16.404 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -15.223 -14.890 15.687 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -13.661 -15.297 15.005 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -14.734 -15.873 12.842 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -16.313 -15.528 13.518 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -14.042 -13.523 13.191 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -15.466 -13.627 12.176 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -15.881 -11.928 13.715 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -16.793 -13.247 14.274 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -15.328 -12.844 15.033 1.00 44.44 H new ATOM 890 N GLN A 60 -11.983 -18.013 15.483 1.00 12.52 N ATOM 891 CA GLN A 60 -10.545 -17.788 15.579 1.00 60.11 C ATOM 892 C GLN A 60 -9.810 -18.367 14.366 1.00 73.42 C ATOM 893 O GLN A 60 -8.977 -17.700 13.758 1.00 12.21 O ATOM 894 CB GLN A 60 -10.023 -18.433 16.870 1.00 71.20 C ATOM 895 CG GLN A 60 -8.508 -18.416 17.024 1.00 21.32 C ATOM 896 CD GLN A 60 -8.046 -19.202 18.240 1.00 4.32 C ATOM 897 OE1 GLN A 60 -8.740 -19.267 19.252 1.00 72.30 O ATOM 898 NE2 GLN A 60 -6.882 -19.823 18.142 1.00 42.31 N ATOM 0 H GLN A 60 -12.385 -18.464 16.305 1.00 12.52 H new ATOM 0 HA GLN A 60 -10.358 -16.714 15.597 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -10.467 -17.918 17.722 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -10.367 -19.467 16.908 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -8.049 -18.833 16.128 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -8.165 -17.385 17.108 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -6.333 -19.746 17.286 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -6.533 -20.379 18.923 1.00 42.31 H new ATOM 907 N GLN A 61 -10.134 -19.607 14.017 1.00 11.51 N ATOM 908 CA GLN A 61 -9.486 -20.284 12.895 1.00 25.23 C ATOM 909 C GLN A 61 -10.006 -19.735 11.565 1.00 25.12 C ATOM 910 O GLN A 61 -9.271 -19.664 10.576 1.00 72.45 O ATOM 911 CB GLN A 61 -9.728 -21.798 12.978 1.00 32.13 C ATOM 912 CG GLN A 61 -9.175 -22.444 14.244 1.00 4.10 C ATOM 913 CD GLN A 61 -7.674 -22.268 14.393 1.00 71.32 C ATOM 914 OE1 GLN A 61 -6.892 -23.081 13.911 1.00 3.32 O ATOM 915 NE2 GLN A 61 -7.258 -21.205 15.064 1.00 15.31 N ATOM 0 H GLN A 61 -10.842 -20.166 14.494 1.00 11.51 H new ATOM 0 HA GLN A 61 -8.414 -20.097 12.949 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -10.800 -21.988 12.923 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -9.275 -22.277 12.110 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -9.674 -22.014 15.112 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -9.411 -23.508 14.235 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -7.936 -20.549 15.452 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -6.259 -21.042 15.193 1.00 15.31 H new ATOM 924 N CYS A 62 -11.272 -19.328 11.562 1.00 12.43 N ATOM 925 CA CYS A 62 -11.930 -18.848 10.352 1.00 63.15 C ATOM 926 C CYS A 62 -11.260 -17.566 9.847 1.00 45.14 C ATOM 927 O CYS A 62 -10.920 -17.456 8.664 1.00 24.33 O ATOM 928 CB CYS A 62 -13.426 -18.613 10.615 1.00 43.44 C ATOM 929 SG CYS A 62 -14.435 -18.542 9.120 1.00 5.43 S ATOM 0 H CYS A 62 -11.866 -19.321 12.391 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.832 -19.610 9.578 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -13.801 -19.411 11.256 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -13.545 -17.680 11.165 1.00 43.44 H new ATOM 0 HG CYS A 62 -15.186 -19.601 9.053 1.00 5.43 H new ATOM 935 N LEU A 63 -11.053 -16.606 10.754 1.00 32.10 N ATOM 936 CA LEU A 63 -10.380 -15.356 10.399 1.00 54.21 C ATOM 937 C LEU A 63 -8.913 -15.625 10.066 1.00 45.12 C ATOM 938 O LEU A 63 -8.341 -14.994 9.178 1.00 0.30 O ATOM 939 CB LEU A 63 -10.522 -14.304 11.525 1.00 51.43 C ATOM 940 CG LEU A 63 -10.098 -14.740 12.947 1.00 12.23 C ATOM 941 CD1 LEU A 63 -8.591 -14.590 13.151 1.00 32.23 C ATOM 942 CD2 LEU A 63 -10.864 -13.951 14.012 1.00 43.32 C ATOM 0 H LEU A 63 -11.340 -16.671 11.731 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.861 -14.943 9.512 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.933 -13.429 11.249 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -11.564 -13.987 11.564 1.00 51.43 H new ATOM 0 HG LEU A 63 -10.348 -15.796 13.053 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -8.327 -14.905 14.161 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -8.062 -15.211 12.428 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -8.307 -13.547 13.011 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -10.548 -14.276 15.003 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -10.657 -12.887 13.896 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -11.933 -14.127 13.896 1.00 43.32 H new ATOM 954 N GLN A 64 -8.332 -16.588 10.774 1.00 23.35 N ATOM 955 CA GLN A 64 -6.944 -16.989 10.569 1.00 61.05 C ATOM 956 C GLN A 64 -6.733 -17.456 9.128 1.00 42.03 C ATOM 957 O GLN A 64 -5.761 -17.079 8.471 1.00 43.03 O ATOM 958 CB GLN A 64 -6.594 -18.119 11.549 1.00 61.12 C ATOM 959 CG GLN A 64 -5.121 -18.515 11.573 1.00 33.54 C ATOM 960 CD GLN A 64 -4.843 -19.727 12.455 1.00 74.01 C ATOM 961 OE1 GLN A 64 -3.784 -19.829 13.081 1.00 25.14 O ATOM 962 NE2 GLN A 64 -5.762 -20.685 12.482 1.00 60.21 N ATOM 0 H GLN A 64 -8.810 -17.113 11.506 1.00 23.35 H new ATOM 0 HA GLN A 64 -6.292 -16.135 10.752 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -6.890 -17.814 12.553 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -7.187 -18.997 11.295 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.792 -18.730 10.556 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -4.530 -17.671 11.928 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -6.629 -20.575 11.955 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -5.601 -21.531 13.029 1.00 60.21 H new ATOM 971 N ARG A 65 -7.677 -18.257 8.634 1.00 40.34 N ATOM 972 CA ARG A 65 -7.582 -18.830 7.294 1.00 13.52 C ATOM 973 C ARG A 65 -7.437 -17.736 6.236 1.00 14.24 C ATOM 974 O ARG A 65 -6.507 -17.759 5.432 1.00 44.41 O ATOM 975 CB ARG A 65 -8.828 -19.667 6.973 1.00 2.22 C ATOM 976 CG ARG A 65 -8.862 -20.164 5.529 1.00 23.32 C ATOM 977 CD ARG A 65 -10.218 -20.747 5.156 1.00 54.45 C ATOM 978 NE ARG A 65 -10.301 -21.083 3.729 1.00 65.22 N ATOM 979 CZ ARG A 65 -10.754 -20.260 2.781 1.00 14.34 C ATOM 980 NH1 ARG A 65 -11.138 -19.024 3.088 1.00 74.43 N ATOM 981 NH2 ARG A 65 -10.814 -20.680 1.524 1.00 73.25 N ATOM 0 H ARG A 65 -8.519 -18.524 9.145 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.697 -19.467 7.276 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.866 -20.523 7.646 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.719 -19.070 7.166 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.625 -19.340 4.857 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -8.091 -20.922 5.389 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -10.403 -21.642 5.750 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -11.001 -20.031 5.406 1.00 54.45 H new ATOM 0 HE ARG A 65 -9.990 -22.011 3.442 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -11.087 -18.699 4.054 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -11.483 -18.401 2.358 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -10.515 -21.626 1.288 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -11.159 -20.057 0.794 1.00 73.25 H new ATOM 995 N ILE A 66 -8.358 -16.777 6.251 1.00 5.32 N ATOM 996 CA ILE A 66 -8.408 -15.746 5.215 1.00 74.32 C ATOM 997 C ILE A 66 -7.242 -14.766 5.342 1.00 34.13 C ATOM 998 O ILE A 66 -6.737 -14.260 4.333 1.00 70.50 O ATOM 999 CB ILE A 66 -9.759 -14.984 5.215 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -10.151 -14.549 6.637 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.853 -15.851 4.595 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -11.423 -13.725 6.694 1.00 42.21 C ATOM 0 H ILE A 66 -9.079 -16.691 6.967 1.00 5.32 H new ATOM 0 HA ILE A 66 -8.319 -16.262 4.259 1.00 74.32 H new ATOM 0 HB ILE A 66 -9.643 -14.083 4.613 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -10.276 -15.436 7.257 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -9.334 -13.970 7.068 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.797 -15.305 4.601 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -10.583 -16.098 3.568 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.961 -16.769 5.173 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -11.636 -13.455 7.728 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -11.296 -12.819 6.101 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -12.252 -14.308 6.293 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.803 -14.512 6.573 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.660 -13.634 6.801 1.00 71.01 C ATOM 1016 C GLU A 67 -4.389 -14.263 6.224 1.00 51.43 C ATOM 1017 O GLU A 67 -3.627 -13.601 5.528 1.00 55.34 O ATOM 1018 CB GLU A 67 -5.480 -13.339 8.298 1.00 61.10 C ATOM 1019 CG GLU A 67 -6.593 -12.488 8.905 1.00 14.42 C ATOM 1020 CD GLU A 67 -6.651 -11.082 8.329 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -5.822 -10.235 8.722 1.00 43.23 O ATOM 1022 OE2 GLU A 67 -7.529 -10.812 7.483 1.00 24.22 O ATOM 0 H GLU A 67 -7.218 -14.899 7.421 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.849 -12.689 6.293 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -5.424 -14.284 8.839 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -4.527 -12.830 8.445 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -7.551 -12.982 8.740 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -6.448 -12.427 9.984 1.00 14.42 H new ATOM 1029 N GLN A 68 -4.197 -15.558 6.474 1.00 2.11 N ATOM 1030 CA GLN A 68 -3.015 -16.287 5.988 1.00 35.25 C ATOM 1031 C GLN A 68 -3.016 -16.433 4.461 1.00 3.20 C ATOM 1032 O GLN A 68 -2.090 -17.004 3.888 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.947 -17.680 6.639 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.679 -17.646 8.138 1.00 72.43 C ATOM 1035 CD GLN A 68 -1.305 -17.090 8.477 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -0.347 -17.253 7.716 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -1.200 -16.432 9.615 1.00 13.54 N ATOM 0 H GLN A 68 -4.846 -16.131 7.013 1.00 2.11 H new ATOM 0 HA GLN A 68 -2.137 -15.704 6.268 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.887 -18.201 6.459 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -2.163 -18.260 6.152 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -3.442 -17.039 8.625 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -2.768 -18.655 8.542 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -2.016 -16.319 10.216 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -0.302 -16.036 9.894 1.00 13.54 H new ATOM 1046 N LEU A 69 -4.062 -15.937 3.812 1.00 70.13 N ATOM 1047 CA LEU A 69 -4.193 -16.032 2.355 1.00 22.31 C ATOM 1048 C LEU A 69 -3.876 -14.697 1.683 1.00 33.43 C ATOM 1049 O LEU A 69 -2.895 -14.565 0.949 1.00 63.24 O ATOM 1050 CB LEU A 69 -5.608 -16.485 1.964 1.00 23.42 C ATOM 1051 CG LEU A 69 -6.008 -17.894 2.432 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -7.444 -18.215 2.018 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -5.036 -18.941 1.887 1.00 42.22 C ATOM 0 H LEU A 69 -4.839 -15.461 4.271 1.00 70.13 H new ATOM 0 HA LEU A 69 -3.473 -16.774 2.010 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.324 -15.770 2.370 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -5.696 -16.444 0.878 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.957 -17.919 3.521 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.706 -19.217 2.359 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -8.123 -17.490 2.467 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -7.529 -18.168 0.932 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -5.337 -19.931 2.230 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -5.047 -18.916 0.797 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -4.029 -18.724 2.245 1.00 42.22 H new ATOM 1065 N TRP A 70 -4.738 -13.715 1.943 1.00 4.00 N ATOM 1066 CA TRP A 70 -4.628 -12.391 1.334 1.00 33.32 C ATOM 1067 C TRP A 70 -3.680 -11.515 2.146 1.00 14.11 C ATOM 1068 O TRP A 70 -2.732 -10.932 1.620 1.00 5.44 O ATOM 1069 CB TRP A 70 -6.023 -11.744 1.264 1.00 44.12 C ATOM 1070 CG TRP A 70 -6.086 -10.480 0.447 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -5.562 -9.258 0.767 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -6.730 -10.319 -0.824 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -5.832 -8.354 -0.232 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -6.548 -8.980 -1.217 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -7.438 -11.179 -1.669 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -7.051 -8.483 -2.418 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -7.938 -10.683 -2.859 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -7.740 -9.346 -3.224 1.00 22.44 C ATOM 0 H TRP A 70 -5.529 -13.814 2.579 1.00 4.00 H new ATOM 0 HA TRP A 70 -4.226 -12.490 0.326 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -6.724 -12.467 0.846 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -6.358 -11.523 2.277 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -5.016 -9.036 1.672 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -5.545 -7.375 -0.239 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -7.592 -12.213 -1.397 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -6.902 -7.452 -2.702 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -8.490 -11.337 -3.517 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -8.140 -8.989 -4.162 1.00 22.44 H new ATOM 1089 N THR A 71 -3.959 -11.446 3.439 1.00 54.12 N ATOM 1090 CA THR A 71 -3.230 -10.594 4.365 1.00 14.01 C ATOM 1091 C THR A 71 -1.862 -11.186 4.717 1.00 15.51 C ATOM 1092 O THR A 71 -1.033 -10.516 5.334 1.00 20.13 O ATOM 1093 CB THR A 71 -4.060 -10.385 5.655 1.00 13.44 C ATOM 1094 OG1 THR A 71 -5.413 -10.049 5.305 1.00 21.02 O ATOM 1095 CG2 THR A 71 -3.471 -9.278 6.525 1.00 55.35 C ATOM 0 H THR A 71 -4.705 -11.985 3.879 1.00 54.12 H new ATOM 0 HA THR A 71 -3.065 -9.634 3.876 1.00 14.01 H new ATOM 0 HB THR A 71 -4.038 -11.313 6.226 1.00 13.44 H new ATOM 0 HG1 THR A 71 -5.850 -9.615 6.067 1.00 21.02 H new ATOM 0 HG21 THR A 71 -4.078 -9.158 7.422 1.00 55.35 H new ATOM 0 HG22 THR A 71 -2.452 -9.542 6.809 1.00 55.35 H new ATOM 0 HG23 THR A 71 -3.461 -8.342 5.966 1.00 55.35 H new ATOM 1103 N ASP A 72 -1.649 -12.451 4.329 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.445 -13.210 4.700 1.00 73.31 C ATOM 1105 C ASP A 72 0.823 -12.361 4.570 1.00 64.32 C ATOM 1106 O ASP A 72 1.808 -12.577 5.287 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.287 -14.470 3.835 1.00 14.44 C ATOM 1108 CG ASP A 72 0.520 -14.238 2.562 1.00 72.24 C ATOM 1109 OD1 ASP A 72 0.079 -13.455 1.708 1.00 35.04 O ATOM 1110 OD2 ASP A 72 1.617 -14.840 2.424 1.00 33.45 O ATOM 0 H ASP A 72 -2.304 -12.977 3.750 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.575 -13.500 5.743 1.00 73.31 H new ATOM 0 HB2 ASP A 72 0.197 -15.248 4.426 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -1.275 -14.842 3.566 1.00 14.44 H new