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 Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -2.88! K(o=-2.9!,f=-0.28) USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) 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 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.00287 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0158 USER MOD Single : A 59 LYS NZ :NH3+ -173:sc= -0.243 (180deg=-0.404) USER MOD Single : A 60 GLN : amide:sc= -0.707 K(o=-0.71,f=0) USER MOD Single : A 61 GLN : amide:sc= -0.0317 X(o=-0.032,f=-0.077) USER MOD Single : A 62 CYS SG : rot 90:sc= -3.77! USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 71 THR OG1 : rot 153:sc= 0.259 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -18.907 -23.829 14.769 1.00 21.21 N ATOM 364 CA LEU A 26 -18.061 -23.895 13.582 1.00 15.43 C ATOM 365 C LEU A 26 -18.389 -22.748 12.637 1.00 11.11 C ATOM 366 O LEU A 26 -19.534 -22.292 12.552 1.00 33.23 O ATOM 367 CB LEU A 26 -18.206 -25.238 12.842 1.00 3.44 C ATOM 368 CG LEU A 26 -17.352 -26.399 13.388 1.00 42.43 C ATOM 369 CD1 LEU A 26 -17.672 -26.683 14.851 1.00 63.11 C ATOM 370 CD2 LEU A 26 -17.545 -27.653 12.538 1.00 21.13 C ATOM 0 HA LEU A 26 -17.027 -23.810 13.917 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -19.254 -25.537 12.872 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.949 -25.084 11.794 1.00 3.44 H new ATOM 0 HG LEU A 26 -16.305 -26.100 13.330 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -17.053 -27.507 15.206 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -17.469 -25.794 15.447 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -18.724 -26.952 14.948 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -16.934 -28.462 12.939 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -18.594 -27.947 12.557 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -17.244 -27.446 11.511 1.00 21.13 H new ATOM 382 N TYR A 27 -17.368 -22.290 11.940 1.00 5.01 N ATOM 383 CA TYR A 27 -17.490 -21.218 10.971 1.00 1.23 C ATOM 384 C TYR A 27 -16.951 -21.691 9.630 1.00 21.45 C ATOM 385 O TYR A 27 -16.038 -22.525 9.574 1.00 35.30 O ATOM 386 CB TYR A 27 -16.718 -19.968 11.439 1.00 52.12 C ATOM 387 CG TYR A 27 -17.452 -19.119 12.463 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.762 -19.613 13.728 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.830 -17.814 12.160 1.00 22.21 C ATOM 390 CE1 TYR A 27 -18.428 -18.832 14.656 1.00 54.23 C ATOM 391 CE2 TYR A 27 -18.495 -17.030 13.083 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.791 -17.541 14.328 1.00 13.21 C ATOM 393 OH TYR A 27 -19.453 -16.757 15.249 1.00 30.44 O ATOM 0 H TYR A 27 -16.420 -22.655 12.031 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.542 -20.950 10.870 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.765 -20.283 11.864 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.491 -19.351 10.570 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -17.478 -20.622 13.989 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.599 -17.407 11.186 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -18.663 -19.230 15.632 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.782 -16.020 12.830 1.00 1.01 H new ATOM 0 HH TYR A 27 -19.634 -15.876 14.859 1.00 30.44 H new ATOM 403 N PHE A 28 -17.530 -21.165 8.565 1.00 71.32 N ATOM 404 CA PHE A 28 -17.059 -21.411 7.214 1.00 10.14 C ATOM 405 C PHE A 28 -16.660 -20.088 6.590 1.00 42.44 C ATOM 406 O PHE A 28 -17.092 -19.029 7.043 1.00 44.14 O ATOM 407 CB PHE A 28 -18.150 -22.093 6.362 1.00 40.34 C ATOM 408 CG PHE A 28 -17.834 -23.524 6.000 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.606 -23.852 5.453 1.00 65.42 C ATOM 410 CD2 PHE A 28 -18.760 -24.537 6.200 1.00 74.33 C ATOM 411 CE1 PHE A 28 -16.310 -25.153 5.113 1.00 62.14 C ATOM 412 CE2 PHE A 28 -18.462 -25.846 5.862 1.00 21.32 C ATOM 413 CZ PHE A 28 -17.236 -26.150 5.320 1.00 60.33 C ATOM 0 H PHE A 28 -18.344 -20.552 8.614 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.200 -22.082 7.251 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -19.094 -22.066 6.907 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.294 -21.520 5.446 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.871 -23.078 5.291 1.00 65.42 H new ATOM 0 HD2 PHE A 28 -19.725 -24.302 6.624 1.00 74.33 H new ATOM 0 HE1 PHE A 28 -15.349 -25.392 4.683 1.00 62.14 H new ATOM 0 HE2 PHE A 28 -19.191 -26.626 6.024 1.00 21.32 H new ATOM 0 HZ PHE A 28 -16.999 -27.170 5.057 1.00 60.33 H new ATOM 423 N VAL A 29 -15.845 -20.149 5.555 1.00 31.31 N ATOM 424 CA VAL A 29 -15.470 -18.961 4.816 1.00 3.35 C ATOM 425 C VAL A 29 -16.492 -18.768 3.712 1.00 63.31 C ATOM 426 O VAL A 29 -16.954 -19.738 3.139 1.00 22.10 O ATOM 427 CB VAL A 29 -14.035 -19.102 4.247 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.744 -18.058 3.174 1.00 63.55 C ATOM 429 CG2 VAL A 29 -13.009 -19.029 5.380 1.00 71.30 C ATOM 0 H VAL A 29 -15.429 -21.013 5.206 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.462 -18.087 5.468 1.00 3.35 H new ATOM 0 HB VAL A 29 -13.959 -20.078 3.768 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.728 -18.192 2.802 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.450 -18.175 2.352 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.845 -17.060 3.600 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -12.005 -19.129 4.968 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -13.098 -18.070 5.890 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.192 -19.836 6.090 1.00 71.30 H new ATOM 439 N VAL A 30 -16.899 -17.539 3.447 1.00 64.44 N ATOM 440 CA VAL A 30 -17.966 -17.291 2.481 1.00 74.31 C ATOM 441 C VAL A 30 -17.663 -16.081 1.623 1.00 41.10 C ATOM 442 O VAL A 30 -16.771 -15.291 1.941 1.00 44.12 O ATOM 443 CB VAL A 30 -19.330 -17.095 3.189 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.682 -18.329 4.012 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.317 -15.839 4.060 1.00 64.13 C ATOM 0 H VAL A 30 -16.513 -16.700 3.881 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.024 -18.170 1.839 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.098 -16.962 2.427 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.643 -18.177 4.504 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.743 -19.198 3.357 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -18.912 -18.496 4.765 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.286 -15.723 4.546 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.539 -15.930 4.818 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -19.117 -14.967 3.438 1.00 64.13 H new ATOM 455 N ARG A 31 -18.396 -15.951 0.527 1.00 74.21 N ATOM 456 CA ARG A 31 -18.210 -14.819 -0.377 1.00 61.34 C ATOM 457 C ARG A 31 -19.454 -14.584 -1.226 1.00 65.32 C ATOM 458 O ARG A 31 -20.318 -15.464 -1.336 1.00 35.24 O ATOM 459 CB ARG A 31 -17.004 -15.073 -1.295 1.00 41.42 C ATOM 460 CG ARG A 31 -17.190 -16.287 -2.200 1.00 24.13 C ATOM 461 CD ARG A 31 -15.945 -16.620 -3.015 1.00 34.43 C ATOM 462 NE ARG A 31 -15.585 -15.588 -3.989 1.00 52.03 N ATOM 463 CZ ARG A 31 -16.275 -15.317 -5.104 1.00 70.33 C ATOM 464 NH1 ARG A 31 -17.484 -15.829 -5.301 1.00 13.04 N ATOM 465 NH2 ARG A 31 -15.757 -14.502 -6.010 1.00 53.34 N ATOM 0 H ARG A 31 -19.121 -16.609 0.241 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.031 -13.930 0.228 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -16.831 -14.191 -1.911 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.113 -15.215 -0.684 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -17.460 -17.149 -1.591 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -18.023 -16.103 -2.878 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -15.107 -16.773 -2.335 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -16.106 -17.562 -3.540 1.00 34.43 H new ATOM 0 HE ARG A 31 -14.748 -15.035 -3.805 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -17.900 -16.439 -4.597 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -17.996 -15.613 -6.156 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -14.839 -14.086 -5.856 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -16.276 -14.291 -6.862 1.00 53.34 H new ATOM 479 N ASN A 32 -19.541 -13.383 -1.794 1.00 2.23 N ATOM 480 CA ASN A 32 -20.496 -13.090 -2.862 1.00 31.43 C ATOM 481 C ASN A 32 -20.146 -11.771 -3.540 1.00 1.13 C ATOM 482 O ASN A 32 -19.784 -10.806 -2.872 1.00 32.34 O ATOM 483 CB ASN A 32 -21.941 -13.018 -2.328 1.00 44.45 C ATOM 484 CG ASN A 32 -22.182 -11.894 -1.322 1.00 22.14 C ATOM 485 OD1 ASN A 32 -23.256 -11.294 -1.299 1.00 21.30 O ATOM 486 ND2 ASN A 32 -21.205 -11.607 -0.471 1.00 21.21 N ATOM 0 H ASN A 32 -18.956 -12.590 -1.530 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.434 -13.904 -3.584 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -22.621 -12.889 -3.170 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.191 -13.970 -1.859 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -21.334 -10.873 0.225 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -20.325 -12.121 -0.513 1.00 21.21 H new ATOM 493 N ASN A 33 -20.285 -11.744 -4.866 1.00 42.50 N ATOM 494 CA ASN A 33 -20.108 -10.537 -5.698 1.00 1.24 C ATOM 495 C ASN A 33 -18.849 -9.706 -5.375 1.00 14.24 C ATOM 496 O ASN A 33 -18.650 -8.638 -5.961 1.00 32.20 O ATOM 497 CB ASN A 33 -21.353 -9.645 -5.596 1.00 73.12 C ATOM 498 CG ASN A 33 -22.588 -10.290 -6.203 1.00 2.33 C ATOM 499 OD1 ASN A 33 -22.490 -11.131 -7.098 1.00 42.53 O ATOM 500 ND2 ASN A 33 -23.758 -9.886 -5.737 1.00 65.15 N ATOM 0 H ASN A 33 -20.528 -12.572 -5.409 1.00 42.50 H new ATOM 0 HA ASN A 33 -19.969 -10.903 -6.715 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -21.546 -9.416 -4.548 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -21.158 -8.698 -6.099 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -24.621 -10.273 -6.120 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -23.798 -9.187 -4.995 1.00 65.15 H new ATOM 507 N GLU A 34 -17.986 -10.193 -4.487 1.00 12.12 N ATOM 508 CA GLU A 34 -16.881 -9.382 -3.966 1.00 15.25 C ATOM 509 C GLU A 34 -15.517 -9.892 -4.433 1.00 55.43 C ATOM 510 O GLU A 34 -14.585 -9.105 -4.606 1.00 11.43 O ATOM 511 CB GLU A 34 -16.940 -9.376 -2.430 1.00 31.40 C ATOM 512 CG GLU A 34 -16.789 -10.759 -1.805 1.00 45.21 C ATOM 513 CD GLU A 34 -17.211 -10.796 -0.346 1.00 55.45 C ATOM 514 OE1 GLU A 34 -16.486 -10.235 0.506 1.00 70.25 O ATOM 515 OE2 GLU A 34 -18.281 -11.372 -0.052 1.00 52.32 O ATOM 0 H GLU A 34 -18.027 -11.141 -4.112 1.00 12.12 H new ATOM 0 HA GLU A 34 -16.996 -8.370 -4.354 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.153 -8.726 -2.048 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -17.890 -8.946 -2.113 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -17.387 -11.475 -2.369 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -15.750 -11.078 -1.886 1.00 45.21 H new ATOM 522 N GLY A 35 -15.390 -11.204 -4.625 1.00 13.30 N ATOM 523 CA GLY A 35 -14.109 -11.777 -5.015 1.00 3.53 C ATOM 524 C GLY A 35 -13.186 -11.985 -3.828 1.00 21.20 C ATOM 525 O GLY A 35 -12.265 -12.801 -3.880 1.00 11.05 O ATOM 0 H GLY A 35 -16.147 -11.879 -4.518 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -14.277 -12.732 -5.513 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -13.625 -11.121 -5.738 1.00 3.53 H new ATOM 529 N GLN A 36 -13.431 -11.234 -2.756 1.00 72.42 N ATOM 530 CA GLN A 36 -12.683 -11.372 -1.509 1.00 74.31 C ATOM 531 C GLN A 36 -13.417 -12.318 -0.568 1.00 21.04 C ATOM 532 O GLN A 36 -14.526 -12.765 -0.872 1.00 51.11 O ATOM 533 CB GLN A 36 -12.469 -10.001 -0.855 1.00 41.20 C ATOM 534 CG GLN A 36 -11.561 -9.083 -1.663 1.00 14.33 C ATOM 535 CD GLN A 36 -11.281 -7.771 -0.959 1.00 24.11 C ATOM 536 OE1 GLN A 36 -11.990 -6.782 -1.153 1.00 61.54 O ATOM 537 NE2 GLN A 36 -10.254 -7.755 -0.124 1.00 51.11 N ATOM 0 H GLN A 36 -14.153 -10.514 -2.728 1.00 72.42 H new ATOM 0 HA GLN A 36 -11.702 -11.793 -1.728 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -13.436 -9.516 -0.719 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -12.041 -10.142 0.137 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -10.618 -9.593 -1.861 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -12.023 -8.881 -2.630 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -9.691 -8.595 0.009 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -10.025 -6.902 0.387 1.00 51.11 H new ATOM 546 N TYR A 37 -12.800 -12.640 0.559 1.00 44.03 N ATOM 547 CA TYR A 37 -13.346 -13.640 1.467 1.00 31.33 C ATOM 548 C TYR A 37 -13.916 -13.038 2.739 1.00 72.14 C ATOM 549 O TYR A 37 -13.502 -11.968 3.187 1.00 73.10 O ATOM 550 CB TYR A 37 -12.278 -14.681 1.808 1.00 65.43 C ATOM 551 CG TYR A 37 -12.116 -15.707 0.716 1.00 23.52 C ATOM 552 CD1 TYR A 37 -13.222 -16.415 0.278 1.00 60.30 C ATOM 553 CD2 TYR A 37 -10.887 -15.957 0.114 1.00 24.31 C ATOM 554 CE1 TYR A 37 -13.117 -17.352 -0.731 1.00 72.34 C ATOM 555 CE2 TYR A 37 -10.773 -16.890 -0.903 1.00 24.44 C ATOM 556 CZ TYR A 37 -11.892 -17.587 -1.318 1.00 11.32 C ATOM 557 OH TYR A 37 -11.788 -18.514 -2.331 1.00 0.35 O ATOM 0 H TYR A 37 -11.921 -12.224 0.867 1.00 44.03 H new ATOM 0 HA TYR A 37 -14.176 -14.119 0.947 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.325 -14.180 1.978 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.545 -15.182 2.739 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -14.184 -16.231 0.733 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -10.012 -15.417 0.444 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -13.990 -17.898 -1.058 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -9.816 -17.072 -1.369 1.00 24.44 H new ATOM 0 HH TYR A 37 -10.858 -18.560 -2.638 1.00 0.35 H new ATOM 567 N SER A 38 -14.889 -13.746 3.296 1.00 71.15 N ATOM 568 CA SER A 38 -15.470 -13.418 4.584 1.00 73.51 C ATOM 569 C SER A 38 -15.667 -14.707 5.384 1.00 12.10 C ATOM 570 O SER A 38 -15.315 -15.787 4.907 1.00 11.10 O ATOM 571 CB SER A 38 -16.809 -12.688 4.398 1.00 52.44 C ATOM 572 OG SER A 38 -16.652 -11.503 3.629 1.00 71.45 O ATOM 0 H SER A 38 -15.299 -14.572 2.859 1.00 71.15 H new ATOM 0 HA SER A 38 -14.799 -12.754 5.128 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.521 -13.351 3.906 1.00 52.44 H new ATOM 0 HB3 SER A 38 -17.227 -12.438 5.373 1.00 52.44 H new ATOM 0 HG SER A 38 -17.521 -11.062 3.527 1.00 71.45 H new ATOM 578 N VAL A 39 -16.209 -14.597 6.595 1.00 63.03 N ATOM 579 CA VAL A 39 -16.504 -15.769 7.422 1.00 5.30 C ATOM 580 C VAL A 39 -17.967 -15.764 7.868 1.00 14.12 C ATOM 581 O VAL A 39 -18.591 -14.704 7.997 1.00 3.12 O ATOM 582 CB VAL A 39 -15.569 -15.860 8.655 1.00 35.10 C ATOM 583 CG1 VAL A 39 -14.128 -16.101 8.201 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.671 -14.600 9.517 1.00 24.42 C ATOM 0 H VAL A 39 -16.454 -13.706 7.028 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.324 -16.649 6.805 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.885 -16.703 9.270 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.477 -16.164 9.073 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -14.074 -17.034 7.640 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.804 -15.277 7.565 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -15.005 -14.691 10.375 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -15.384 -13.730 8.926 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.697 -14.480 9.866 1.00 24.42 H new ATOM 594 N TRP A 40 -18.505 -16.954 8.108 1.00 31.10 N ATOM 595 CA TRP A 40 -19.929 -17.136 8.365 1.00 74.31 C ATOM 596 C TRP A 40 -20.148 -18.237 9.399 1.00 25.31 C ATOM 597 O TRP A 40 -19.411 -19.222 9.437 1.00 1.51 O ATOM 598 CB TRP A 40 -20.617 -17.470 7.036 1.00 25.04 C ATOM 599 CG TRP A 40 -22.048 -17.920 7.125 1.00 64.03 C ATOM 600 CD1 TRP A 40 -23.144 -17.163 7.431 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.535 -19.237 6.846 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.281 -17.937 7.372 1.00 4.55 N ATOM 603 CE2 TRP A 40 -23.929 -19.208 7.010 1.00 73.33 C ATOM 604 CE3 TRP A 40 -21.925 -20.438 6.475 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -24.724 -20.325 6.814 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -22.716 -21.553 6.281 1.00 51.14 C ATOM 607 CH2 TRP A 40 -24.105 -21.489 6.447 1.00 71.21 C ATOM 0 H TRP A 40 -17.967 -17.820 8.130 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.360 -16.223 8.775 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.574 -16.588 6.397 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.042 -18.252 6.539 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -23.121 -16.113 7.682 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -25.229 -17.616 7.566 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -20.855 -20.493 6.342 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -25.795 -20.279 6.946 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -22.257 -22.488 5.997 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -24.699 -22.376 6.282 1.00 71.21 H new ATOM 618 N MET A 41 -21.161 -18.051 10.235 1.00 15.53 N ATOM 619 CA MET A 41 -21.453 -18.970 11.333 1.00 1.22 C ATOM 620 C MET A 41 -22.423 -20.060 10.882 1.00 72.33 C ATOM 621 O MET A 41 -23.415 -19.774 10.208 1.00 71.32 O ATOM 622 CB MET A 41 -22.048 -18.185 12.513 1.00 42.31 C ATOM 623 CG MET A 41 -22.375 -19.032 13.736 1.00 31.15 C ATOM 624 SD MET A 41 -23.085 -18.051 15.076 1.00 32.11 S ATOM 625 CE MET A 41 -23.267 -19.306 16.343 1.00 73.30 C ATOM 0 H MET A 41 -21.804 -17.261 10.173 1.00 15.53 H new ATOM 0 HA MET A 41 -20.526 -19.450 11.647 1.00 1.22 H new ATOM 0 HB2 MET A 41 -21.345 -17.405 12.805 1.00 42.31 H new ATOM 0 HB3 MET A 41 -22.958 -17.686 12.179 1.00 42.31 H new ATOM 0 HG2 MET A 41 -23.075 -19.819 13.454 1.00 31.15 H new ATOM 0 HG3 MET A 41 -21.468 -19.523 14.089 1.00 31.15 H new ATOM 0 HE1 MET A 41 -23.695 -18.858 17.240 1.00 73.30 H new ATOM 0 HE2 MET A 41 -23.926 -20.095 15.981 1.00 73.30 H new ATOM 0 HE3 MET A 41 -22.290 -19.729 16.579 1.00 73.30 H new ATOM 635 N ASP A 42 -22.128 -21.303 11.257 1.00 51.30 N ATOM 636 CA ASP A 42 -22.997 -22.438 10.936 1.00 11.42 C ATOM 637 C ASP A 42 -24.270 -22.387 11.790 1.00 34.45 C ATOM 638 O ASP A 42 -24.412 -21.516 12.651 1.00 34.15 O ATOM 639 CB ASP A 42 -22.239 -23.763 11.150 1.00 70.44 C ATOM 640 CG ASP A 42 -23.051 -24.985 10.735 1.00 62.11 C ATOM 641 OD1 ASP A 42 -23.372 -25.114 9.534 1.00 14.52 O ATOM 642 OD2 ASP A 42 -23.394 -25.812 11.606 1.00 62.33 O ATOM 0 H ASP A 42 -21.292 -21.552 11.785 1.00 51.30 H new ATOM 0 HA ASP A 42 -23.289 -22.379 9.888 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -21.310 -23.740 10.581 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -21.967 -23.854 12.201 1.00 70.44 H new ATOM 647 N GLY A 43 -25.202 -23.304 11.539 1.00 43.50 N ATOM 648 CA GLY A 43 -26.477 -23.299 12.241 1.00 3.14 C ATOM 649 C GLY A 43 -27.541 -22.609 11.417 1.00 31.24 C ATOM 650 O GLY A 43 -28.708 -22.532 11.807 1.00 3.04 O ATOM 0 H GLY A 43 -25.096 -24.055 10.857 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -26.783 -24.323 12.455 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -26.367 -22.792 13.200 1.00 3.14 H new ATOM 654 N ARG A 44 -27.118 -22.105 10.267 1.00 4.12 N ATOM 655 CA ARG A 44 -27.995 -21.434 9.325 1.00 32.44 C ATOM 656 C ARG A 44 -27.602 -21.823 7.902 1.00 64.22 C ATOM 657 O ARG A 44 -26.633 -22.562 7.702 1.00 52.23 O ATOM 658 CB ARG A 44 -27.920 -19.908 9.527 1.00 0.23 C ATOM 659 CG ARG A 44 -26.501 -19.362 9.668 1.00 25.34 C ATOM 660 CD ARG A 44 -26.489 -17.856 9.921 1.00 30.41 C ATOM 661 NE ARG A 44 -27.196 -17.116 8.873 1.00 65.32 N ATOM 662 CZ ARG A 44 -26.768 -15.968 8.340 1.00 41.11 C ATOM 663 NH1 ARG A 44 -25.619 -15.431 8.738 1.00 33.33 N ATOM 664 NH2 ARG A 44 -27.491 -15.366 7.407 1.00 23.54 N ATOM 0 H ARG A 44 -26.146 -22.152 9.961 1.00 4.12 H new ATOM 0 HA ARG A 44 -29.026 -21.743 9.497 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -28.403 -19.417 8.682 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -28.489 -19.643 10.418 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -25.997 -19.871 10.489 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -25.936 -19.582 8.762 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -26.951 -17.647 10.886 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -25.458 -17.507 9.979 1.00 30.41 H new ATOM 0 HE ARG A 44 -28.074 -17.503 8.527 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -25.060 -15.896 9.453 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -25.297 -14.554 8.328 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -28.371 -15.779 7.098 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -27.168 -14.489 6.998 1.00 23.54 H new ATOM 678 N SER A 45 -28.356 -21.338 6.924 1.00 20.53 N ATOM 679 CA SER A 45 -28.066 -21.586 5.514 1.00 5.15 C ATOM 680 C SER A 45 -27.997 -20.268 4.760 1.00 72.32 C ATOM 681 O SER A 45 -28.921 -19.449 4.824 1.00 4.10 O ATOM 682 CB SER A 45 -29.129 -22.512 4.904 1.00 43.33 C ATOM 683 OG SER A 45 -29.158 -23.765 5.572 1.00 24.12 O ATOM 0 H SER A 45 -29.184 -20.763 7.083 1.00 20.53 H new ATOM 0 HA SER A 45 -27.099 -22.083 5.432 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.109 -22.039 4.969 1.00 43.33 H new ATOM 0 HB3 SER A 45 -28.918 -22.665 3.846 1.00 43.33 H new ATOM 0 HG SER A 45 -29.844 -24.336 5.167 1.00 24.12 H new ATOM 689 N LEU A 46 -26.887 -20.068 4.062 1.00 30.11 N ATOM 690 CA LEU A 46 -26.619 -18.823 3.362 1.00 41.30 C ATOM 691 C LEU A 46 -27.731 -18.467 2.371 1.00 52.25 C ATOM 692 O LEU A 46 -28.205 -19.323 1.618 1.00 65.25 O ATOM 693 CB LEU A 46 -25.277 -18.904 2.631 1.00 31.30 C ATOM 694 CG LEU A 46 -24.051 -18.489 3.457 1.00 40.51 C ATOM 695 CD1 LEU A 46 -22.793 -18.538 2.604 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.237 -17.092 4.050 1.00 11.43 C ATOM 0 H LEU A 46 -26.149 -20.765 3.966 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.580 -18.033 4.112 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.132 -19.928 2.286 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.327 -18.273 1.744 1.00 31.30 H new ATOM 0 HG LEU A 46 -23.944 -19.196 4.280 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -21.934 -18.241 3.205 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -22.644 -19.552 2.234 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -22.899 -17.856 1.760 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.354 -16.823 4.630 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -24.376 -16.371 3.245 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -25.113 -17.086 4.698 1.00 11.43 H new ATOM 708 N PRO A 47 -28.153 -17.188 2.374 1.00 40.22 N ATOM 709 CA PRO A 47 -29.171 -16.680 1.448 1.00 35.22 C ATOM 710 C PRO A 47 -28.688 -16.677 -0.005 1.00 3.22 C ATOM 711 O PRO A 47 -27.478 -16.626 -0.281 1.00 43.43 O ATOM 712 CB PRO A 47 -29.431 -15.247 1.945 1.00 55.23 C ATOM 713 CG PRO A 47 -28.191 -14.869 2.683 1.00 33.22 C ATOM 714 CD PRO A 47 -27.672 -16.141 3.297 1.00 72.34 C ATOM 0 HA PRO A 47 -30.065 -17.304 1.442 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -29.619 -14.568 1.113 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -30.306 -15.206 2.594 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.454 -14.431 2.010 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -28.405 -14.124 3.450 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.584 -16.138 3.369 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -28.058 -16.287 4.306 1.00 72.34 H new ATOM 722 N ALA A 48 -29.651 -16.730 -0.924 1.00 24.10 N ATOM 723 CA ALA A 48 -29.372 -16.765 -2.355 1.00 45.31 C ATOM 724 C ALA A 48 -28.408 -15.651 -2.745 1.00 10.30 C ATOM 725 O ALA A 48 -28.651 -14.478 -2.455 1.00 50.42 O ATOM 726 CB ALA A 48 -30.669 -16.650 -3.152 1.00 71.43 C ATOM 0 H ALA A 48 -30.645 -16.750 -0.696 1.00 24.10 H new ATOM 0 HA ALA A 48 -28.902 -17.720 -2.589 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.444 -16.678 -4.218 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.327 -17.481 -2.898 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -31.163 -15.709 -2.909 1.00 71.43 H new ATOM 732 N GLY A 49 -27.310 -16.030 -3.380 1.00 61.20 N ATOM 733 CA GLY A 49 -26.293 -15.072 -3.769 1.00 60.31 C ATOM 734 C GLY A 49 -24.979 -15.308 -3.051 1.00 71.01 C ATOM 735 O GLY A 49 -23.914 -15.024 -3.599 1.00 13.20 O ATOM 0 H GLY A 49 -27.102 -16.995 -3.636 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -26.133 -15.132 -4.845 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.646 -14.063 -3.555 1.00 60.31 H new ATOM 739 N TRP A 50 -25.049 -15.837 -1.828 1.00 52.24 N ATOM 740 CA TRP A 50 -23.847 -16.133 -1.040 1.00 31.12 C ATOM 741 C TRP A 50 -23.408 -17.585 -1.257 1.00 32.34 C ATOM 742 O TRP A 50 -24.246 -18.455 -1.503 1.00 34.24 O ATOM 743 CB TRP A 50 -24.124 -15.899 0.452 1.00 51.44 C ATOM 744 CG TRP A 50 -24.379 -14.463 0.817 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.406 -13.668 0.387 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.600 -13.658 1.709 1.00 52.50 C ATOM 747 NE1 TRP A 50 -25.304 -12.420 0.951 1.00 1.04 N ATOM 748 CE2 TRP A 50 -24.204 -12.388 1.767 1.00 0.44 C ATOM 749 CE3 TRP A 50 -22.448 -13.888 2.465 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -23.696 -11.355 2.549 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -21.943 -12.861 3.240 1.00 43.03 C ATOM 752 CH2 TRP A 50 -22.568 -11.607 3.279 1.00 53.43 C ATOM 0 H TRP A 50 -25.925 -16.070 -1.360 1.00 52.24 H new ATOM 0 HA TRP A 50 -23.048 -15.468 -1.368 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -24.987 -16.495 0.747 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.274 -16.263 1.029 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.183 -13.977 -0.296 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -25.944 -11.642 0.789 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -21.960 -14.851 2.444 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -24.176 -10.388 2.578 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -21.051 -13.028 3.826 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -22.151 -10.826 3.897 1.00 53.43 H new ATOM 763 N GLU A 51 -22.097 -17.848 -1.187 1.00 31.52 N ATOM 764 CA GLU A 51 -21.589 -19.224 -1.243 1.00 65.54 C ATOM 765 C GLU A 51 -20.516 -19.471 -0.182 1.00 44.41 C ATOM 766 O GLU A 51 -19.814 -18.536 0.246 1.00 23.22 O ATOM 767 CB GLU A 51 -21.050 -19.590 -2.639 1.00 21.21 C ATOM 768 CG GLU A 51 -19.979 -18.648 -3.193 1.00 31.04 C ATOM 769 CD GLU A 51 -20.555 -17.453 -3.938 1.00 61.44 C ATOM 770 OE1 GLU A 51 -21.726 -17.521 -4.373 1.00 2.31 O ATOM 771 OE2 GLU A 51 -19.827 -16.462 -4.141 1.00 74.23 O ATOM 0 H GLU A 51 -21.375 -17.134 -1.092 1.00 31.52 H new ATOM 0 HA GLU A 51 -22.439 -19.873 -1.033 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.638 -20.598 -2.599 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.886 -19.615 -3.338 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.359 -18.290 -2.371 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -19.327 -19.206 -3.865 1.00 31.04 H new ATOM 778 N THR A 52 -20.410 -20.746 0.221 1.00 32.54 N ATOM 779 CA THR A 52 -19.489 -21.187 1.266 1.00 63.35 C ATOM 780 C THR A 52 -18.214 -21.792 0.672 1.00 21.15 C ATOM 781 O THR A 52 -18.197 -22.225 -0.481 1.00 10.23 O ATOM 782 CB THR A 52 -20.159 -22.235 2.188 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.780 -23.263 1.398 1.00 14.24 O ATOM 784 CG2 THR A 52 -21.204 -21.596 3.094 1.00 41.04 C ATOM 0 H THR A 52 -20.968 -21.502 -0.176 1.00 32.54 H new ATOM 0 HA THR A 52 -19.225 -20.304 1.848 1.00 63.35 H new ATOM 0 HB THR A 52 -19.379 -22.669 2.814 1.00 43.32 H new ATOM 0 HG1 THR A 52 -21.199 -23.922 1.990 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.653 -22.361 3.727 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.730 -20.840 3.720 1.00 41.04 H new ATOM 0 HG23 THR A 52 -21.978 -21.129 2.484 1.00 41.04 H new ATOM 792 N VAL A 53 -17.171 -21.834 1.499 1.00 23.41 N ATOM 793 CA VAL A 53 -15.827 -22.280 1.120 1.00 22.34 C ATOM 794 C VAL A 53 -14.962 -22.432 2.374 1.00 44.25 C ATOM 795 O VAL A 53 -15.318 -21.941 3.457 1.00 74.21 O ATOM 796 CB VAL A 53 -15.110 -21.288 0.142 1.00 51.30 C ATOM 797 CG1 VAL A 53 -15.387 -21.641 -1.320 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.513 -19.839 0.425 1.00 31.43 C ATOM 0 H VAL A 53 -17.237 -21.552 2.477 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.947 -23.233 0.605 1.00 22.34 H new ATOM 0 HB VAL A 53 -14.039 -21.386 0.316 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -14.874 -20.932 -1.969 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -15.025 -22.648 -1.526 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -16.460 -21.595 -1.509 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -14.998 -19.176 -0.270 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.590 -19.730 0.301 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -15.238 -19.578 1.447 1.00 31.43 H new ATOM 808 N GLY A 54 -13.833 -23.119 2.234 1.00 3.04 N ATOM 809 CA GLY A 54 -12.876 -23.214 3.321 1.00 22.23 C ATOM 810 C GLY A 54 -12.997 -24.498 4.114 1.00 33.01 C ATOM 811 O GLY A 54 -13.544 -25.489 3.630 1.00 72.20 O ATOM 0 H GLY A 54 -13.563 -23.613 1.384 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.867 -23.139 2.915 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -13.013 -22.366 3.992 1.00 22.23 H new ATOM 815 N GLU A 55 -12.468 -24.470 5.331 1.00 4.43 N ATOM 816 CA GLU A 55 -12.531 -25.598 6.258 1.00 31.03 C ATOM 817 C GLU A 55 -13.415 -25.209 7.442 1.00 24.14 C ATOM 818 O GLU A 55 -13.214 -24.142 8.028 1.00 23.13 O ATOM 819 CB GLU A 55 -11.114 -25.953 6.744 1.00 24.22 C ATOM 820 CG GLU A 55 -11.066 -27.070 7.783 1.00 31.31 C ATOM 821 CD GLU A 55 -9.656 -27.338 8.300 1.00 15.13 C ATOM 822 OE1 GLU A 55 -9.249 -26.710 9.302 1.00 54.04 O ATOM 823 OE2 GLU A 55 -8.947 -28.179 7.710 1.00 72.41 O ATOM 0 H GLU A 55 -11.979 -23.658 5.707 1.00 4.43 H new ATOM 0 HA GLU A 55 -12.953 -26.470 5.758 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -10.511 -26.246 5.885 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -10.653 -25.060 7.167 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -11.711 -26.808 8.621 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -11.467 -27.984 7.345 1.00 31.31 H new ATOM 830 N PRO A 56 -14.423 -26.036 7.799 1.00 15.13 N ATOM 831 CA PRO A 56 -15.313 -25.727 8.922 1.00 1.52 C ATOM 832 C PRO A 56 -14.575 -25.801 10.254 1.00 72.40 C ATOM 833 O PRO A 56 -14.162 -26.879 10.693 1.00 53.12 O ATOM 834 CB PRO A 56 -16.401 -26.802 8.829 1.00 31.21 C ATOM 835 CG PRO A 56 -15.750 -27.943 8.119 1.00 3.01 C ATOM 836 CD PRO A 56 -14.778 -27.320 7.152 1.00 64.45 C ATOM 0 HA PRO A 56 -15.715 -24.715 8.873 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -16.750 -27.099 9.818 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.270 -26.439 8.281 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -15.237 -28.600 8.821 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -16.488 -28.551 7.595 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -13.901 -27.950 7.002 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -15.230 -27.165 6.172 1.00 64.45 H new ATOM 844 N ALA A 57 -14.412 -24.650 10.890 1.00 33.55 N ATOM 845 CA ALA A 57 -13.643 -24.554 12.126 1.00 55.44 C ATOM 846 C ALA A 57 -14.052 -23.307 12.895 1.00 31.23 C ATOM 847 O ALA A 57 -14.706 -22.428 12.342 1.00 52.10 O ATOM 848 CB ALA A 57 -12.146 -24.545 11.826 1.00 52.45 C ATOM 0 H ALA A 57 -14.804 -23.764 10.570 1.00 33.55 H new ATOM 0 HA ALA A 57 -13.855 -25.427 12.744 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.588 -24.473 12.760 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.873 -25.466 11.310 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.907 -23.690 11.194 1.00 52.45 H new ATOM 854 N THR A 58 -13.658 -23.221 14.160 1.00 61.34 N ATOM 855 CA THR A 58 -14.102 -22.131 15.021 1.00 41.54 C ATOM 856 C THR A 58 -13.591 -20.776 14.511 1.00 53.23 C ATOM 857 O THR A 58 -12.715 -20.709 13.640 1.00 72.34 O ATOM 858 CB THR A 58 -13.670 -22.354 16.495 1.00 32.00 C ATOM 859 OG1 THR A 58 -14.473 -21.545 17.370 1.00 12.31 O ATOM 860 CG2 THR A 58 -12.191 -22.026 16.703 1.00 4.31 C ATOM 0 H THR A 58 -13.034 -23.890 14.611 1.00 61.34 H new ATOM 0 HA THR A 58 -15.191 -22.121 14.989 1.00 41.54 H new ATOM 0 HB THR A 58 -13.819 -23.408 16.729 1.00 32.00 H new ATOM 0 HG1 THR A 58 -14.196 -21.693 18.298 1.00 12.31 H new ATOM 0 HG21 THR A 58 -11.924 -22.194 17.746 1.00 4.31 H new ATOM 0 HG22 THR A 58 -11.583 -22.668 16.065 1.00 4.31 H new ATOM 0 HG23 THR A 58 -12.010 -20.982 16.446 1.00 4.31 H new ATOM 868 N LYS A 59 -14.138 -19.708 15.085 1.00 20.01 N ATOM 869 CA LYS A 59 -13.886 -18.337 14.638 1.00 44.32 C ATOM 870 C LYS A 59 -12.386 -18.058 14.462 1.00 75.31 C ATOM 871 O LYS A 59 -11.960 -17.571 13.408 1.00 55.41 O ATOM 872 CB LYS A 59 -14.503 -17.365 15.655 1.00 22.43 C ATOM 873 CG LYS A 59 -14.421 -15.888 15.276 1.00 75.31 C ATOM 874 CD LYS A 59 -15.151 -15.574 13.970 1.00 22.03 C ATOM 875 CE LYS A 59 -15.470 -14.086 13.849 1.00 60.14 C ATOM 876 NZ LYS A 59 -14.262 -13.225 13.990 1.00 44.44 N ATOM 0 H LYS A 59 -14.774 -19.768 15.880 1.00 20.01 H new ATOM 0 HA LYS A 59 -14.348 -18.197 13.661 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -15.551 -17.630 15.797 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -14.006 -17.505 16.615 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -14.847 -15.287 16.079 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -13.374 -15.599 15.181 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -14.537 -15.885 13.125 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -16.075 -16.150 13.921 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -15.936 -13.896 12.882 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -16.198 -13.811 14.613 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -14.549 -12.226 14.019 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -13.764 -13.467 14.870 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -13.629 -13.380 13.180 1.00 44.44 H new ATOM 890 N GLN A 60 -11.600 -18.390 15.491 1.00 12.52 N ATOM 891 CA GLN A 60 -10.153 -18.140 15.491 1.00 60.11 C ATOM 892 C GLN A 60 -9.484 -18.735 14.246 1.00 73.42 C ATOM 893 O GLN A 60 -8.615 -18.112 13.636 1.00 12.21 O ATOM 894 CB GLN A 60 -9.515 -18.728 16.760 1.00 71.20 C ATOM 895 CG GLN A 60 -8.017 -18.459 16.882 1.00 21.32 C ATOM 896 CD GLN A 60 -7.381 -19.098 18.108 1.00 4.32 C ATOM 897 OE1 GLN A 60 -6.209 -19.466 18.089 1.00 72.30 O ATOM 898 NE2 GLN A 60 -8.140 -19.228 19.187 1.00 42.31 N ATOM 0 H GLN A 60 -11.944 -18.836 16.341 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.999 -17.061 15.475 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -10.020 -18.316 17.633 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -9.683 -19.805 16.774 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -7.516 -18.830 15.988 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -7.851 -17.382 16.917 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -9.110 -18.912 19.170 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -7.754 -19.644 20.035 1.00 42.31 H new ATOM 907 N GLN A 61 -9.902 -19.939 13.875 1.00 11.51 N ATOM 908 CA GLN A 61 -9.340 -20.626 12.716 1.00 25.23 C ATOM 909 C GLN A 61 -9.824 -19.979 11.425 1.00 25.12 C ATOM 910 O GLN A 61 -9.046 -19.743 10.494 1.00 72.45 O ATOM 911 CB GLN A 61 -9.743 -22.105 12.731 1.00 32.13 C ATOM 912 CG GLN A 61 -9.151 -22.897 13.888 1.00 4.10 C ATOM 913 CD GLN A 61 -7.647 -23.055 13.776 1.00 71.32 C ATOM 914 OE1 GLN A 61 -6.882 -22.237 14.284 1.00 3.32 O ATOM 915 NE2 GLN A 61 -7.214 -24.105 13.095 1.00 15.31 N ATOM 0 H GLN A 61 -10.630 -20.462 14.361 1.00 11.51 H new ATOM 0 HA GLN A 61 -8.254 -20.548 12.765 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -10.830 -22.174 12.775 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -9.432 -22.565 11.793 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -9.391 -22.397 14.826 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -9.615 -23.883 13.924 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -7.882 -24.760 12.689 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -6.213 -24.258 12.976 1.00 15.31 H new ATOM 924 N CYS A 62 -11.118 -19.682 11.391 1.00 12.43 N ATOM 925 CA CYS A 62 -11.764 -19.186 10.185 1.00 63.15 C ATOM 926 C CYS A 62 -11.132 -17.866 9.731 1.00 45.14 C ATOM 927 O CYS A 62 -10.809 -17.701 8.550 1.00 24.33 O ATOM 928 CB CYS A 62 -13.271 -19.023 10.425 1.00 43.44 C ATOM 929 SG CYS A 62 -14.276 -19.124 8.925 1.00 5.43 S ATOM 0 H CYS A 62 -11.743 -19.778 12.192 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.618 -19.913 9.386 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -13.602 -19.792 11.123 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -13.449 -18.060 10.904 1.00 43.44 H new ATOM 0 HG CYS A 62 -14.622 -20.360 8.717 1.00 5.43 H new ATOM 935 N LEU A 63 -10.932 -16.934 10.674 1.00 32.10 N ATOM 936 CA LEU A 63 -10.313 -15.647 10.341 1.00 54.21 C ATOM 937 C LEU A 63 -8.847 -15.829 9.955 1.00 45.12 C ATOM 938 O LEU A 63 -8.366 -15.217 9.001 1.00 0.30 O ATOM 939 CB LEU A 63 -10.464 -14.625 11.493 1.00 51.43 C ATOM 940 CG LEU A 63 -10.109 -15.117 12.916 1.00 12.23 C ATOM 941 CD1 LEU A 63 -8.610 -15.031 13.191 1.00 32.23 C ATOM 942 CD2 LEU A 63 -10.891 -14.334 13.968 1.00 43.32 C ATOM 0 H LEU A 63 -11.185 -17.045 11.656 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.842 -15.243 9.478 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.837 -13.763 11.266 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -11.496 -14.275 11.503 1.00 51.43 H new ATOM 0 HG LEU A 63 -10.394 -16.167 12.976 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -8.404 -15.386 14.201 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -8.072 -15.649 12.472 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -8.282 -13.996 13.096 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -10.627 -14.696 14.962 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -10.646 -13.275 13.890 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -11.960 -14.472 13.804 1.00 43.32 H new ATOM 954 N GLN A 64 -8.152 -16.698 10.683 1.00 23.35 N ATOM 955 CA GLN A 64 -6.736 -16.956 10.440 1.00 61.05 C ATOM 956 C GLN A 64 -6.526 -17.504 9.031 1.00 42.03 C ATOM 957 O GLN A 64 -5.545 -17.179 8.360 1.00 43.03 O ATOM 958 CB GLN A 64 -6.204 -17.941 11.492 1.00 61.12 C ATOM 959 CG GLN A 64 -4.738 -18.304 11.326 1.00 33.54 C ATOM 960 CD GLN A 64 -4.228 -19.183 12.452 1.00 74.01 C ATOM 961 OE1 GLN A 64 -3.724 -18.689 13.464 1.00 25.14 O ATOM 962 NE2 GLN A 64 -4.365 -20.490 12.291 1.00 60.21 N ATOM 0 H GLN A 64 -8.550 -17.239 11.451 1.00 23.35 H new ATOM 0 HA GLN A 64 -6.183 -16.020 10.522 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -6.349 -17.510 12.482 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.799 -18.854 11.451 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.600 -18.819 10.376 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -4.143 -17.392 11.283 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -4.787 -20.857 11.438 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -4.048 -21.130 13.020 1.00 60.21 H new ATOM 971 N ARG A 65 -7.479 -18.312 8.573 1.00 40.34 N ATOM 972 CA ARG A 65 -7.384 -18.936 7.258 1.00 13.52 C ATOM 973 C ARG A 65 -7.358 -17.881 6.157 1.00 14.24 C ATOM 974 O ARG A 65 -6.451 -17.857 5.332 1.00 44.41 O ATOM 975 CB ARG A 65 -8.560 -19.893 7.024 1.00 2.22 C ATOM 976 CG ARG A 65 -8.582 -20.491 5.619 1.00 23.32 C ATOM 977 CD ARG A 65 -9.881 -21.230 5.336 1.00 54.45 C ATOM 978 NE ARG A 65 -9.985 -21.640 3.935 1.00 65.22 N ATOM 979 CZ ARG A 65 -10.367 -20.832 2.939 1.00 14.34 C ATOM 980 NH1 ARG A 65 -10.638 -19.551 3.174 1.00 74.43 N ATOM 981 NH2 ARG A 65 -10.465 -21.310 1.712 1.00 73.25 N ATOM 0 H ARG A 65 -8.324 -18.549 9.093 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.453 -19.502 7.227 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.513 -20.701 7.754 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.494 -19.359 7.199 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.449 -19.697 4.885 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.742 -21.176 5.503 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -9.945 -22.110 5.977 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -10.725 -20.589 5.590 1.00 54.45 H new ATOM 0 HE ARG A 65 -9.751 -22.605 3.702 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -10.555 -19.177 4.119 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -10.928 -18.942 2.409 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -10.250 -22.290 1.528 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -10.756 -20.699 0.948 1.00 73.25 H new ATOM 995 N ILE A 66 -8.347 -16.995 6.160 1.00 5.32 N ATOM 996 CA ILE A 66 -8.484 -16.009 5.091 1.00 74.32 C ATOM 997 C ILE A 66 -7.370 -14.966 5.150 1.00 34.13 C ATOM 998 O ILE A 66 -6.898 -14.490 4.113 1.00 70.50 O ATOM 999 CB ILE A 66 -9.862 -15.304 5.126 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -10.141 -14.718 6.517 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.969 -16.273 4.717 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -11.394 -13.868 6.575 1.00 42.21 C ATOM 0 H ILE A 66 -9.062 -16.938 6.885 1.00 5.32 H new ATOM 0 HA ILE A 66 -8.405 -16.557 4.152 1.00 74.32 H new ATOM 0 HB ILE A 66 -9.843 -14.482 4.411 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -10.231 -15.534 7.235 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -9.288 -14.114 6.826 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.931 -15.761 4.747 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -10.782 -16.634 3.706 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.986 -17.118 5.406 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -11.529 -13.487 7.587 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -11.299 -13.032 5.882 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -12.257 -14.473 6.297 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.942 -14.627 6.360 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.890 -13.639 6.549 1.00 71.01 C ATOM 1016 C GLU A 67 -4.565 -14.136 5.975 1.00 51.43 C ATOM 1017 O GLU A 67 -3.978 -13.487 5.115 1.00 55.34 O ATOM 1018 CB GLU A 67 -5.735 -13.293 8.034 1.00 61.10 C ATOM 1019 CG GLU A 67 -6.928 -12.544 8.622 1.00 14.42 C ATOM 1020 CD GLU A 67 -7.155 -11.186 7.975 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -6.577 -10.189 8.453 1.00 24.22 O ATOM 1022 OE2 GLU A 67 -7.912 -11.103 6.984 1.00 43.23 O ATOM 0 H GLU A 67 -7.309 -15.023 7.226 1.00 53.30 H new ATOM 0 HA GLU A 67 -6.176 -12.735 6.011 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -5.583 -14.214 8.598 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -4.838 -12.687 8.164 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -7.825 -13.151 8.504 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -6.773 -12.409 9.693 1.00 14.42 H new ATOM 1029 N GLN A 68 -4.118 -15.307 6.415 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.805 -15.824 6.017 1.00 35.25 C ATOM 1031 C GLN A 68 -2.788 -16.257 4.545 1.00 3.20 C ATOM 1032 O GLN A 68 -1.775 -16.750 4.047 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.394 -16.988 6.929 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.486 -16.644 8.414 1.00 72.43 C ATOM 1035 CD GLN A 68 -1.928 -17.723 9.324 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -1.902 -18.906 8.977 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -1.510 -17.327 10.516 1.00 13.54 N ATOM 0 H GLN A 68 -4.639 -15.917 7.045 1.00 2.11 H new ATOM 0 HA GLN A 68 -2.081 -15.016 6.127 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.031 -17.848 6.721 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.372 -17.284 6.693 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -1.949 -15.713 8.597 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -3.530 -16.466 8.673 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -1.547 -16.339 10.767 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -1.151 -18.010 11.183 1.00 13.54 H new ATOM 1046 N LEU A 69 -3.914 -16.083 3.859 1.00 70.13 N ATOM 1047 CA LEU A 69 -4.015 -16.381 2.430 1.00 22.31 C ATOM 1048 C LEU A 69 -3.989 -15.098 1.599 1.00 33.43 C ATOM 1049 O LEU A 69 -3.082 -14.877 0.800 1.00 63.24 O ATOM 1050 CB LEU A 69 -5.289 -17.189 2.130 1.00 23.42 C ATOM 1051 CG LEU A 69 -5.302 -18.622 2.688 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -6.634 -19.307 2.390 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -4.138 -19.434 2.121 1.00 42.22 C ATOM 0 H LEU A 69 -4.778 -15.734 4.273 1.00 70.13 H new ATOM 0 HA LEU A 69 -3.150 -16.984 2.153 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.145 -16.650 2.536 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -5.424 -17.236 1.049 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.183 -18.566 3.770 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -6.621 -20.319 2.794 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -7.445 -18.743 2.851 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -6.789 -19.348 1.312 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -4.166 -20.444 2.529 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -4.220 -19.479 1.035 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -3.196 -18.959 2.394 1.00 42.22 H new ATOM 1065 N TRP A 70 -5.008 -14.263 1.794 1.00 4.00 N ATOM 1066 CA TRP A 70 -5.176 -13.032 1.014 1.00 33.32 C ATOM 1067 C TRP A 70 -4.366 -11.889 1.634 1.00 14.11 C ATOM 1068 O TRP A 70 -3.656 -11.157 0.944 1.00 5.44 O ATOM 1069 CB TRP A 70 -6.671 -12.661 0.956 1.00 44.12 C ATOM 1070 CG TRP A 70 -7.018 -11.665 -0.117 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -6.774 -10.321 -0.109 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -7.685 -11.943 -1.357 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -7.240 -9.749 -1.270 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -7.805 -10.724 -2.050 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -8.186 -13.106 -1.946 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -8.410 -10.639 -3.306 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -8.786 -13.021 -3.189 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -8.892 -11.796 -3.859 1.00 22.44 C ATOM 0 H TRP A 70 -5.737 -14.416 2.491 1.00 4.00 H new ATOM 0 HA TRP A 70 -4.808 -13.198 0.002 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -7.253 -13.569 0.796 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -6.971 -12.256 1.923 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -6.286 -9.786 0.692 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -7.176 -8.760 -1.511 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -8.106 -14.056 -1.439 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -8.495 -9.695 -3.823 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -9.179 -13.914 -3.651 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -9.363 -11.763 -4.830 1.00 22.44 H new ATOM 1089 N THR A 71 -4.493 -11.755 2.948 1.00 54.12 N ATOM 1090 CA THR A 71 -3.845 -10.695 3.712 1.00 14.01 C ATOM 1091 C THR A 71 -2.377 -11.037 3.995 1.00 15.51 C ATOM 1092 O THR A 71 -1.619 -10.194 4.474 1.00 20.13 O ATOM 1093 CB THR A 71 -4.600 -10.457 5.042 1.00 13.44 C ATOM 1094 OG1 THR A 71 -6.014 -10.391 4.791 1.00 21.02 O ATOM 1095 CG2 THR A 71 -4.153 -9.168 5.721 1.00 55.35 C ATOM 0 H THR A 71 -5.055 -12.386 3.520 1.00 54.12 H new ATOM 0 HA THR A 71 -3.874 -9.783 3.116 1.00 14.01 H new ATOM 0 HB THR A 71 -4.371 -11.290 5.706 1.00 13.44 H new ATOM 0 HG1 THR A 71 -6.502 -10.669 5.594 1.00 21.02 H new ATOM 0 HG21 THR A 71 -4.706 -9.036 6.651 1.00 55.35 H new ATOM 0 HG22 THR A 71 -3.086 -9.222 5.937 1.00 55.35 H new ATOM 0 HG23 THR A 71 -4.347 -8.323 5.061 1.00 55.35 H new ATOM 1103 N ASP A 72 -2.003 -12.293 3.712 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.699 -12.862 4.100 1.00 73.31 C ATOM 1105 C ASP A 72 0.467 -11.888 3.893 1.00 64.32 C ATOM 1106 O ASP A 72 1.447 -11.928 4.642 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.417 -14.142 3.297 1.00 14.44 C ATOM 1108 CG ASP A 72 0.232 -13.875 1.942 1.00 72.24 C ATOM 1109 OD1 ASP A 72 -0.410 -13.244 1.078 1.00 35.04 O ATOM 1110 OD2 ASP A 72 1.399 -14.286 1.742 1.00 33.45 O ATOM 0 H ASP A 72 -2.598 -12.948 3.205 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.768 -13.080 5.166 1.00 73.31 H new ATOM 0 HB2 ASP A 72 0.233 -14.793 3.881 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -1.353 -14.680 3.144 1.00 14.44 H new