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= -0.428 X(o=-1.8,f=-1.5) USER MOD Set 1.2: A 64 GLN : amide:sc= -1.42 K(o=-1.8,f=-0.29) USER MOD Set 2.1: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 41 MET CE :methyl -147:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.105 X(o=-0.1,f=-0.1) USER MOD Single : A 33 ASN : amide:sc= -0.881 X(o=-0.88,f=-0.5) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-0.61) 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 45 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.306 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 CYS SG : rot 9:sc= -5.63! USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 71 THR OG1 : rot -56:sc= 0.112 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -19.444 -23.776 14.595 1.00 21.21 N ATOM 364 CA LEU A 26 -18.512 -23.783 13.472 1.00 15.43 C ATOM 365 C LEU A 26 -18.777 -22.606 12.534 1.00 11.11 C ATOM 366 O LEU A 26 -19.902 -22.116 12.430 1.00 33.23 O ATOM 367 CB LEU A 26 -18.602 -25.109 12.690 1.00 3.44 C ATOM 368 CG LEU A 26 -17.871 -26.310 13.320 1.00 42.43 C ATOM 369 CD1 LEU A 26 -18.419 -26.629 14.707 1.00 63.11 C ATOM 370 CD2 LEU A 26 -17.958 -27.532 12.411 1.00 21.13 C ATOM 0 HA LEU A 26 -17.505 -23.685 13.878 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -19.654 -25.369 12.573 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -18.200 -24.947 11.690 1.00 3.44 H new ATOM 0 HG LEU A 26 -16.821 -26.038 13.432 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -17.882 -27.481 15.123 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -18.288 -25.764 15.358 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -19.479 -26.870 14.633 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -17.435 -28.369 12.875 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -19.004 -27.798 12.258 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -17.497 -27.304 11.450 1.00 21.13 H new ATOM 382 N TYR A 27 -17.723 -22.162 11.864 1.00 5.01 N ATOM 383 CA TYR A 27 -17.798 -21.091 10.878 1.00 1.23 C ATOM 384 C TYR A 27 -17.251 -21.579 9.548 1.00 21.45 C ATOM 385 O TYR A 27 -16.361 -22.429 9.510 1.00 35.30 O ATOM 386 CB TYR A 27 -16.965 -19.875 11.323 1.00 52.12 C ATOM 387 CG TYR A 27 -17.545 -19.092 12.483 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.538 -19.609 13.772 1.00 64.22 C ATOM 389 CD2 TYR A 27 -18.089 -17.826 12.288 1.00 22.21 C ATOM 390 CE1 TYR A 27 -18.056 -18.892 14.832 1.00 54.23 C ATOM 391 CE2 TYR A 27 -18.611 -17.103 13.343 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.591 -17.641 14.613 1.00 13.21 C ATOM 393 OH TYR A 27 -19.104 -16.922 15.669 1.00 30.44 O ATOM 0 H TYR A 27 -16.783 -22.538 11.990 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.843 -20.799 10.780 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.968 -20.218 11.598 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.848 -19.203 10.473 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -17.120 -20.589 13.948 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -18.103 -17.402 11.295 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -18.042 -19.309 15.828 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -19.032 -16.123 13.175 1.00 1.01 H new ATOM 0 HH TYR A 27 -19.441 -16.061 15.345 1.00 30.44 H new ATOM 403 N PHE A 28 -17.789 -21.039 8.467 1.00 71.32 N ATOM 404 CA PHE A 28 -17.222 -21.229 7.142 1.00 10.14 C ATOM 405 C PHE A 28 -16.732 -19.893 6.621 1.00 42.44 C ATOM 406 O PHE A 28 -17.207 -18.836 7.055 1.00 44.14 O ATOM 407 CB PHE A 28 -18.252 -21.827 6.165 1.00 40.34 C ATOM 408 CG PHE A 28 -17.980 -23.269 5.819 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.713 -23.670 5.434 1.00 65.42 C ATOM 410 CD2 PHE A 28 -18.983 -24.217 5.879 1.00 74.33 C ATOM 411 CE1 PHE A 28 -16.456 -24.986 5.123 1.00 62.14 C ATOM 412 CE2 PHE A 28 -18.726 -25.542 5.568 1.00 21.32 C ATOM 413 CZ PHE A 28 -17.462 -25.923 5.189 1.00 60.33 C ATOM 0 H PHE A 28 -18.628 -20.459 8.483 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.393 -21.933 7.217 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -19.247 -21.747 6.603 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.259 -21.236 5.249 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.917 -22.942 5.377 1.00 65.42 H new ATOM 0 HD2 PHE A 28 -19.980 -23.921 6.172 1.00 74.33 H new ATOM 0 HE1 PHE A 28 -15.461 -25.284 4.826 1.00 62.14 H new ATOM 0 HE2 PHE A 28 -19.518 -26.274 5.623 1.00 21.32 H new ATOM 0 HZ PHE A 28 -17.258 -26.955 4.944 1.00 60.33 H new ATOM 423 N VAL A 29 -15.784 -19.940 5.702 1.00 31.31 N ATOM 424 CA VAL A 29 -15.304 -18.736 5.057 1.00 3.35 C ATOM 425 C VAL A 29 -16.249 -18.412 3.913 1.00 63.31 C ATOM 426 O VAL A 29 -16.338 -19.165 2.962 1.00 22.10 O ATOM 427 CB VAL A 29 -13.861 -18.911 4.521 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.388 -17.640 3.826 1.00 63.55 C ATOM 429 CG2 VAL A 29 -12.905 -19.311 5.648 1.00 71.30 C ATOM 0 H VAL A 29 -15.333 -20.799 5.387 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.279 -17.924 5.783 1.00 3.35 H new ATOM 0 HB VAL A 29 -13.865 -19.716 3.786 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.373 -17.784 3.457 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.050 -17.415 2.990 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.403 -16.811 4.534 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -11.898 -19.428 5.247 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -12.902 -18.536 6.415 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.233 -20.254 6.086 1.00 71.30 H new ATOM 439 N VAL A 30 -16.952 -17.301 3.996 1.00 64.44 N ATOM 440 CA VAL A 30 -18.018 -17.009 3.049 1.00 74.31 C ATOM 441 C VAL A 30 -17.793 -15.665 2.394 1.00 41.10 C ATOM 442 O VAL A 30 -17.038 -14.827 2.908 1.00 44.12 O ATOM 443 CB VAL A 30 -19.405 -16.993 3.738 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.630 -18.284 4.518 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.552 -15.762 4.634 1.00 64.13 C ATOM 0 H VAL A 30 -16.808 -16.584 4.707 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.002 -17.800 2.299 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.174 -16.932 2.968 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.609 -18.255 4.995 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.584 -19.134 3.837 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -18.858 -18.388 5.280 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.534 -15.772 5.108 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.779 -15.776 5.402 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -19.449 -14.859 4.032 1.00 64.13 H new ATOM 455 N ARG A 31 -18.430 -15.479 1.248 1.00 74.21 N ATOM 456 CA ARG A 31 -18.365 -14.203 0.540 1.00 61.34 C ATOM 457 C ARG A 31 -19.497 -14.091 -0.475 1.00 65.32 C ATOM 458 O ARG A 31 -20.114 -15.099 -0.833 1.00 35.24 O ATOM 459 CB ARG A 31 -17.007 -14.067 -0.165 1.00 41.42 C ATOM 460 CG ARG A 31 -16.758 -15.138 -1.219 1.00 24.13 C ATOM 461 CD ARG A 31 -15.417 -14.969 -1.919 1.00 34.43 C ATOM 462 NE ARG A 31 -15.233 -15.983 -2.958 1.00 52.03 N ATOM 463 CZ ARG A 31 -14.270 -15.966 -3.875 1.00 70.33 C ATOM 464 NH1 ARG A 31 -13.348 -15.006 -3.873 1.00 13.04 N ATOM 465 NH2 ARG A 31 -14.228 -16.923 -4.793 1.00 53.34 N ATOM 0 H ARG A 31 -18.997 -16.191 0.787 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.475 -13.397 1.265 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -16.948 -13.085 -0.635 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.214 -14.112 0.581 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -16.797 -16.121 -0.749 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -17.557 -15.106 -1.960 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -15.357 -13.975 -2.362 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -14.611 -15.041 -1.189 1.00 34.43 H new ATOM 0 HE ARG A 31 -15.893 -16.761 -2.981 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -13.376 -14.274 -3.163 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -12.614 -15.003 -4.581 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -14.930 -17.663 -4.791 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -13.493 -16.919 -5.501 1.00 53.34 H new ATOM 479 N ASN A 32 -19.785 -12.870 -0.922 1.00 2.23 N ATOM 480 CA ASN A 32 -20.739 -12.663 -2.009 1.00 31.43 C ATOM 481 C ASN A 32 -20.402 -11.385 -2.772 1.00 1.13 C ATOM 482 O ASN A 32 -20.076 -10.364 -2.165 1.00 32.34 O ATOM 483 CB ASN A 32 -22.167 -12.560 -1.440 1.00 44.45 C ATOM 484 CG ASN A 32 -22.451 -11.208 -0.795 1.00 22.14 C ATOM 485 OD1 ASN A 32 -23.075 -10.336 -1.406 1.00 21.30 O ATOM 486 ND2 ASN A 32 -21.970 -11.009 0.424 1.00 21.21 N ATOM 0 H ASN A 32 -19.374 -12.014 -0.551 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.680 -13.511 -2.691 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -22.886 -12.733 -2.241 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.317 -13.348 -0.702 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -22.111 -10.111 0.888 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -21.459 -11.753 0.898 1.00 21.21 H new ATOM 493 N ASN A 33 -20.527 -11.444 -4.102 1.00 42.50 N ATOM 494 CA ASN A 33 -20.352 -10.286 -5.001 1.00 1.24 C ATOM 495 C ASN A 33 -19.086 -9.441 -4.702 1.00 14.24 C ATOM 496 O ASN A 33 -18.847 -8.419 -5.348 1.00 32.20 O ATOM 497 CB ASN A 33 -21.621 -9.413 -4.943 1.00 73.12 C ATOM 498 CG ASN A 33 -21.564 -8.192 -5.849 1.00 2.33 C ATOM 499 OD1 ASN A 33 -21.873 -8.270 -7.037 1.00 42.53 O ATOM 500 ND2 ASN A 33 -21.181 -7.053 -5.288 1.00 65.15 N ATOM 0 H ASN A 33 -20.756 -12.307 -4.596 1.00 42.50 H new ATOM 0 HA ASN A 33 -20.201 -10.678 -6.007 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -22.482 -10.021 -5.220 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -21.779 -9.085 -3.916 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -21.135 -6.200 -5.846 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -20.933 -7.030 -4.299 1.00 65.15 H new ATOM 507 N GLU A 34 -18.257 -9.881 -3.760 1.00 12.12 N ATOM 508 CA GLU A 34 -17.163 -9.051 -3.254 1.00 15.25 C ATOM 509 C GLU A 34 -15.796 -9.601 -3.648 1.00 55.43 C ATOM 510 O GLU A 34 -14.847 -8.839 -3.842 1.00 11.43 O ATOM 511 CB GLU A 34 -17.272 -8.946 -1.727 1.00 31.40 C ATOM 512 CG GLU A 34 -17.120 -10.281 -1.003 1.00 45.21 C ATOM 513 CD GLU A 34 -17.500 -10.193 0.464 1.00 55.45 C ATOM 514 OE1 GLU A 34 -16.751 -9.564 1.237 1.00 70.25 O ATOM 515 OE2 GLU A 34 -18.565 -10.731 0.841 1.00 52.32 O ATOM 0 H GLU A 34 -18.320 -10.804 -3.331 1.00 12.12 H new ATOM 0 HA GLU A 34 -17.252 -8.062 -3.704 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.508 -8.258 -1.364 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -18.239 -8.513 -1.470 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -17.744 -11.029 -1.492 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -16.088 -10.621 -1.088 1.00 45.21 H new ATOM 522 N GLY A 35 -15.692 -10.921 -3.746 1.00 13.30 N ATOM 523 CA GLY A 35 -14.416 -11.561 -4.027 1.00 3.53 C ATOM 524 C GLY A 35 -13.519 -11.648 -2.795 1.00 21.20 C ATOM 525 O GLY A 35 -12.646 -12.516 -2.723 1.00 11.05 O ATOM 0 H GLY A 35 -16.474 -11.566 -3.635 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -14.594 -12.564 -4.414 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -13.899 -11.005 -4.809 1.00 3.53 H new ATOM 529 N GLN A 36 -13.761 -10.773 -1.813 1.00 72.42 N ATOM 530 CA GLN A 36 -13.025 -10.791 -0.546 1.00 74.31 C ATOM 531 C GLN A 36 -13.521 -11.943 0.321 1.00 21.04 C ATOM 532 O GLN A 36 -14.480 -12.620 -0.041 1.00 51.11 O ATOM 533 CB GLN A 36 -13.193 -9.460 0.204 1.00 41.20 C ATOM 534 CG GLN A 36 -12.670 -8.245 -0.556 1.00 14.33 C ATOM 535 CD GLN A 36 -12.779 -6.957 0.250 1.00 24.11 C ATOM 536 OE1 GLN A 36 -12.681 -6.963 1.478 1.00 61.54 O ATOM 537 NE2 GLN A 36 -12.997 -5.846 -0.435 1.00 51.11 N ATOM 0 H GLN A 36 -14.466 -10.039 -1.873 1.00 72.42 H new ATOM 0 HA GLN A 36 -11.966 -10.930 -0.763 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -14.250 -9.310 0.423 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -12.675 -9.527 1.161 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -11.628 -8.412 -0.827 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -13.228 -8.135 -1.486 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -13.072 -5.880 -1.452 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -13.090 -4.955 0.054 1.00 51.11 H new ATOM 546 N TYR A 37 -12.868 -12.173 1.456 1.00 44.03 N ATOM 547 CA TYR A 37 -13.220 -13.295 2.322 1.00 31.33 C ATOM 548 C TYR A 37 -13.744 -12.835 3.672 1.00 72.14 C ATOM 549 O TYR A 37 -13.202 -11.918 4.290 1.00 73.10 O ATOM 550 CB TYR A 37 -12.019 -14.232 2.499 1.00 65.43 C ATOM 551 CG TYR A 37 -11.844 -15.165 1.325 1.00 23.52 C ATOM 552 CD1 TYR A 37 -12.885 -16.007 0.964 1.00 60.30 C ATOM 553 CD2 TYR A 37 -10.670 -15.205 0.580 1.00 24.31 C ATOM 554 CE1 TYR A 37 -12.767 -16.867 -0.108 1.00 72.34 C ATOM 555 CE2 TYR A 37 -10.544 -16.064 -0.496 1.00 24.44 C ATOM 556 CZ TYR A 37 -11.595 -16.892 -0.835 1.00 11.32 C ATOM 557 OH TYR A 37 -11.472 -17.750 -1.903 1.00 0.35 O ATOM 0 H TYR A 37 -12.096 -11.601 1.797 1.00 44.03 H new ATOM 0 HA TYR A 37 -14.027 -13.841 1.834 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.114 -13.639 2.627 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.148 -14.817 3.409 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -13.804 -15.989 1.532 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -9.847 -14.557 0.845 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -13.587 -17.517 -0.376 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -9.628 -16.087 -1.068 1.00 24.44 H new ATOM 0 HH TYR A 37 -10.586 -17.643 -2.308 1.00 0.35 H new ATOM 567 N SER A 38 -14.820 -13.481 4.108 1.00 71.15 N ATOM 568 CA SER A 38 -15.398 -13.250 5.419 1.00 73.51 C ATOM 569 C SER A 38 -15.745 -14.591 6.066 1.00 12.10 C ATOM 570 O SER A 38 -15.458 -15.639 5.496 1.00 11.10 O ATOM 571 CB SER A 38 -16.637 -12.352 5.309 1.00 52.44 C ATOM 572 OG SER A 38 -16.308 -11.095 4.734 1.00 71.45 O ATOM 0 H SER A 38 -15.315 -14.182 3.557 1.00 71.15 H new ATOM 0 HA SER A 38 -14.672 -12.735 6.049 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.395 -12.846 4.702 1.00 52.44 H new ATOM 0 HB3 SER A 38 -17.070 -12.201 6.298 1.00 52.44 H new ATOM 0 HG SER A 38 -17.115 -10.542 4.673 1.00 71.45 H new ATOM 578 N VAL A 39 -16.314 -14.566 7.274 1.00 63.03 N ATOM 579 CA VAL A 39 -16.692 -15.799 7.969 1.00 5.30 C ATOM 580 C VAL A 39 -18.144 -15.740 8.442 1.00 14.12 C ATOM 581 O VAL A 39 -18.667 -14.661 8.738 1.00 3.12 O ATOM 582 CB VAL A 39 -15.751 -16.093 9.162 1.00 35.10 C ATOM 583 CG1 VAL A 39 -14.333 -16.356 8.663 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.764 -14.947 10.172 1.00 24.42 C ATOM 0 H VAL A 39 -16.522 -13.710 7.789 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.593 -16.615 7.253 1.00 5.30 H new ATOM 0 HB VAL A 39 -16.115 -16.986 9.670 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.681 -16.561 9.512 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -14.337 -17.215 7.992 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.967 -15.480 8.128 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -15.094 -15.183 10.998 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -15.432 -14.030 9.686 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.776 -14.810 10.553 1.00 24.42 H new ATOM 594 N TRP A 40 -18.781 -16.906 8.506 1.00 31.10 N ATOM 595 CA TRP A 40 -20.215 -17.013 8.785 1.00 74.31 C ATOM 596 C TRP A 40 -20.502 -18.324 9.519 1.00 25.31 C ATOM 597 O TRP A 40 -19.889 -19.348 9.217 1.00 1.51 O ATOM 598 CB TRP A 40 -20.959 -16.961 7.443 1.00 25.04 C ATOM 599 CG TRP A 40 -22.460 -16.990 7.496 1.00 64.03 C ATOM 600 CD1 TRP A 40 -23.263 -18.094 7.510 1.00 73.50 C ATOM 601 CD2 TRP A 40 -23.333 -15.858 7.474 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.583 -17.716 7.503 1.00 4.55 N ATOM 603 CE2 TRP A 40 -24.652 -16.347 7.485 1.00 73.33 C ATOM 604 CE3 TRP A 40 -23.126 -14.477 7.450 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -25.759 -15.504 7.472 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -24.227 -13.640 7.438 1.00 51.14 C ATOM 607 CH2 TRP A 40 -25.529 -14.156 7.447 1.00 71.21 C ATOM 0 H TRP A 40 -18.320 -17.805 8.366 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.550 -16.195 9.423 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.656 -16.053 6.922 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.625 -17.803 6.837 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.911 -19.115 7.524 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -25.382 -18.350 7.510 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -22.125 -14.071 7.441 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -26.764 -15.900 7.481 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -24.080 -12.570 7.421 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -26.368 -13.476 7.434 1.00 71.21 H new ATOM 618 N MET A 41 -21.418 -18.287 10.485 1.00 15.53 N ATOM 619 CA MET A 41 -21.758 -19.477 11.267 1.00 1.22 C ATOM 620 C MET A 41 -22.412 -20.546 10.398 1.00 72.33 C ATOM 621 O MET A 41 -23.316 -20.261 9.611 1.00 71.32 O ATOM 622 CB MET A 41 -22.671 -19.118 12.453 1.00 42.31 C ATOM 623 CG MET A 41 -21.914 -18.951 13.761 1.00 31.15 C ATOM 624 SD MET A 41 -22.993 -18.526 15.145 1.00 32.11 S ATOM 625 CE MET A 41 -21.795 -18.373 16.472 1.00 73.30 C ATOM 0 H MET A 41 -21.938 -17.449 10.745 1.00 15.53 H new ATOM 0 HA MET A 41 -20.826 -19.884 11.660 1.00 1.22 H new ATOM 0 HB2 MET A 41 -23.202 -18.193 12.227 1.00 42.31 H new ATOM 0 HB3 MET A 41 -23.424 -19.897 12.573 1.00 42.31 H new ATOM 0 HG2 MET A 41 -21.385 -19.876 13.990 1.00 31.15 H new ATOM 0 HG3 MET A 41 -21.160 -18.173 13.642 1.00 31.15 H new ATOM 0 HE1 MET A 41 -22.248 -18.693 17.410 1.00 73.30 H new ATOM 0 HE2 MET A 41 -20.930 -18.999 16.255 1.00 73.30 H new ATOM 0 HE3 MET A 41 -21.478 -17.334 16.558 1.00 73.30 H new ATOM 635 N ASP A 42 -21.957 -21.781 10.563 1.00 51.30 N ATOM 636 CA ASP A 42 -22.457 -22.900 9.772 1.00 11.42 C ATOM 637 C ASP A 42 -23.810 -23.365 10.302 1.00 34.45 C ATOM 638 O ASP A 42 -24.086 -23.271 11.504 1.00 34.15 O ATOM 639 CB ASP A 42 -21.457 -24.063 9.772 1.00 70.44 C ATOM 640 CG ASP A 42 -21.946 -25.236 8.930 1.00 62.11 C ATOM 641 OD1 ASP A 42 -21.941 -25.123 7.686 1.00 62.33 O ATOM 642 OD2 ASP A 42 -22.365 -26.261 9.509 1.00 14.52 O ATOM 0 H ASP A 42 -21.239 -22.035 11.241 1.00 51.30 H new ATOM 0 HA ASP A 42 -22.582 -22.558 8.744 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -20.498 -23.716 9.388 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -21.289 -24.397 10.796 1.00 70.44 H new ATOM 647 N GLY A 43 -24.656 -23.848 9.400 1.00 43.50 N ATOM 648 CA GLY A 43 -26.007 -24.237 9.764 1.00 3.14 C ATOM 649 C GLY A 43 -26.984 -23.105 9.530 1.00 31.24 C ATOM 650 O GLY A 43 -28.198 -23.307 9.510 1.00 3.04 O ATOM 0 H GLY A 43 -24.428 -23.978 8.414 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -26.308 -25.107 9.180 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -26.033 -24.533 10.813 1.00 3.14 H new ATOM 654 N ARG A 44 -26.443 -21.901 9.364 1.00 4.12 N ATOM 655 CA ARG A 44 -27.243 -20.725 9.055 1.00 32.44 C ATOM 656 C ARG A 44 -27.275 -20.538 7.540 1.00 64.22 C ATOM 657 O ARG A 44 -26.344 -19.979 6.957 1.00 52.23 O ATOM 658 CB ARG A 44 -26.661 -19.491 9.761 1.00 0.23 C ATOM 659 CG ARG A 44 -27.575 -18.272 9.742 1.00 25.34 C ATOM 660 CD ARG A 44 -26.968 -17.108 10.514 1.00 30.41 C ATOM 661 NE ARG A 44 -27.904 -15.993 10.661 1.00 65.32 N ATOM 662 CZ ARG A 44 -27.544 -14.708 10.699 1.00 41.11 C ATOM 663 NH1 ARG A 44 -26.268 -14.369 10.552 1.00 33.33 N ATOM 664 NH2 ARG A 44 -28.462 -13.770 10.886 1.00 23.54 N ATOM 0 H ARG A 44 -25.443 -21.716 9.440 1.00 4.12 H new ATOM 0 HA ARG A 44 -28.263 -20.857 9.415 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -26.440 -19.749 10.797 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -25.714 -19.229 9.289 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -27.759 -17.970 8.711 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -28.541 -18.533 10.175 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -26.657 -17.452 11.501 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -26.071 -16.762 10.000 1.00 30.41 H new ATOM 0 HE ARG A 44 -28.897 -16.212 10.740 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -25.562 -15.091 10.410 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -25.995 -13.387 10.581 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -29.441 -14.031 11.001 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -28.189 -12.788 10.915 1.00 23.54 H new ATOM 678 N SER A 45 -28.342 -21.039 6.921 1.00 20.53 N ATOM 679 CA SER A 45 -28.438 -21.149 5.472 1.00 5.15 C ATOM 680 C SER A 45 -28.219 -19.813 4.781 1.00 72.32 C ATOM 681 O SER A 45 -28.981 -18.857 4.967 1.00 4.10 O ATOM 682 CB SER A 45 -29.802 -21.732 5.090 1.00 43.33 C ATOM 683 OG SER A 45 -30.054 -22.931 5.806 1.00 24.12 O ATOM 0 H SER A 45 -29.166 -21.381 7.415 1.00 20.53 H new ATOM 0 HA SER A 45 -27.646 -21.817 5.133 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.586 -21.005 5.302 1.00 43.33 H new ATOM 0 HB3 SER A 45 -29.831 -21.930 4.018 1.00 43.33 H new ATOM 0 HG SER A 45 -30.930 -23.287 5.550 1.00 24.12 H new ATOM 689 N LEU A 46 -27.153 -19.763 3.997 1.00 30.11 N ATOM 690 CA LEU A 46 -26.840 -18.607 3.188 1.00 41.30 C ATOM 691 C LEU A 46 -27.784 -18.537 1.985 1.00 52.25 C ATOM 692 O LEU A 46 -28.099 -19.567 1.382 1.00 65.25 O ATOM 693 CB LEU A 46 -25.386 -18.677 2.708 1.00 31.30 C ATOM 694 CG LEU A 46 -24.320 -18.303 3.752 1.00 40.51 C ATOM 695 CD1 LEU A 46 -22.926 -18.616 3.228 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.420 -16.826 4.120 1.00 11.43 C ATOM 0 H LEU A 46 -26.483 -20.527 3.907 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.969 -17.710 3.793 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.186 -19.690 2.359 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.274 -18.016 1.849 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.500 -18.898 4.647 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.185 -18.345 3.980 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -22.850 -19.681 3.011 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -22.743 -18.046 2.317 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.657 -16.583 4.860 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -24.268 -16.218 3.228 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -25.407 -16.621 4.535 1.00 11.43 H new ATOM 708 N PRO A 47 -28.251 -17.330 1.626 1.00 40.22 N ATOM 709 CA PRO A 47 -29.123 -17.134 0.468 1.00 35.22 C ATOM 710 C PRO A 47 -28.342 -17.075 -0.851 1.00 3.22 C ATOM 711 O PRO A 47 -27.119 -16.828 -0.869 1.00 43.43 O ATOM 712 CB PRO A 47 -29.797 -15.793 0.773 1.00 55.23 C ATOM 713 CG PRO A 47 -28.786 -15.033 1.568 1.00 33.22 C ATOM 714 CD PRO A 47 -27.977 -16.060 2.331 1.00 72.34 C ATOM 0 HA PRO A 47 -29.825 -17.957 0.330 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -30.059 -15.264 -0.143 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -30.720 -15.933 1.336 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -28.144 -14.441 0.915 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -29.273 -14.338 2.251 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.914 -15.819 2.320 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -28.281 -16.111 3.376 1.00 72.34 H new ATOM 722 N ALA A 48 -29.057 -17.305 -1.954 1.00 24.10 N ATOM 723 CA ALA A 48 -28.466 -17.281 -3.286 1.00 45.31 C ATOM 724 C ALA A 48 -27.639 -16.016 -3.481 1.00 10.30 C ATOM 725 O ALA A 48 -28.107 -14.907 -3.207 1.00 50.42 O ATOM 726 CB ALA A 48 -29.548 -17.383 -4.353 1.00 71.43 C ATOM 0 H ALA A 48 -30.056 -17.512 -1.946 1.00 24.10 H new ATOM 0 HA ALA A 48 -27.805 -18.142 -3.384 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -29.088 -17.363 -5.341 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -30.097 -18.316 -4.227 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -30.235 -16.542 -4.256 1.00 71.43 H new ATOM 732 N GLY A 49 -26.411 -16.195 -3.945 1.00 61.20 N ATOM 733 CA GLY A 49 -25.488 -15.088 -4.080 1.00 60.31 C ATOM 734 C GLY A 49 -24.294 -15.250 -3.161 1.00 71.01 C ATOM 735 O GLY A 49 -23.182 -14.849 -3.509 1.00 13.20 O ATOM 0 H GLY A 49 -26.035 -17.098 -4.233 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -25.147 -15.020 -5.113 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.001 -14.154 -3.851 1.00 60.31 H new ATOM 739 N TRP A 50 -24.519 -15.851 -1.991 1.00 52.24 N ATOM 740 CA TRP A 50 -23.437 -16.105 -1.038 1.00 31.12 C ATOM 741 C TRP A 50 -22.783 -17.458 -1.318 1.00 32.34 C ATOM 742 O TRP A 50 -23.444 -18.388 -1.788 1.00 34.24 O ATOM 743 CB TRP A 50 -23.966 -16.061 0.402 1.00 51.44 C ATOM 744 CG TRP A 50 -24.471 -14.708 0.817 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.584 -14.069 0.352 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.883 -13.832 1.788 1.00 52.50 C ATOM 747 NE1 TRP A 50 -25.721 -12.851 0.968 1.00 1.04 N ATOM 748 CE2 TRP A 50 -24.693 -12.682 1.856 1.00 0.44 C ATOM 749 CE3 TRP A 50 -22.754 -13.911 2.608 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -24.407 -11.618 2.708 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -22.471 -12.855 3.455 1.00 43.03 C ATOM 752 CH2 TRP A 50 -23.296 -11.722 3.500 1.00 53.43 C ATOM 0 H TRP A 50 -25.437 -16.170 -1.681 1.00 52.24 H new ATOM 0 HA TRP A 50 -22.687 -15.324 -1.157 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -24.772 -16.788 0.506 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.171 -16.367 1.082 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.259 -14.465 -0.393 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -26.468 -12.179 0.793 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -22.114 -14.781 2.581 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -25.039 -10.743 2.742 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -21.600 -12.904 4.092 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -23.049 -10.915 4.174 1.00 53.43 H new ATOM 763 N GLU A 51 -21.485 -17.561 -1.046 1.00 31.52 N ATOM 764 CA GLU A 51 -20.740 -18.797 -1.270 1.00 65.54 C ATOM 765 C GLU A 51 -19.883 -19.128 -0.047 1.00 44.41 C ATOM 766 O GLU A 51 -19.424 -18.213 0.667 1.00 23.22 O ATOM 767 CB GLU A 51 -19.855 -18.665 -2.517 1.00 21.21 C ATOM 768 CG GLU A 51 -18.727 -17.655 -2.348 1.00 31.04 C ATOM 769 CD GLU A 51 -18.050 -17.279 -3.657 1.00 61.44 C ATOM 770 OE1 GLU A 51 -17.100 -17.979 -4.071 1.00 2.31 O ATOM 771 OE2 GLU A 51 -18.453 -16.270 -4.273 1.00 74.23 O ATOM 0 H GLU A 51 -20.924 -16.798 -0.668 1.00 31.52 H new ATOM 0 HA GLU A 51 -21.450 -19.608 -1.429 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -19.429 -19.639 -2.757 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -20.474 -18.370 -3.364 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.124 -16.754 -1.881 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -17.981 -18.065 -1.667 1.00 31.04 H new ATOM 778 N THR A 52 -19.678 -20.433 0.172 1.00 32.54 N ATOM 779 CA THR A 52 -18.921 -20.956 1.314 1.00 63.35 C ATOM 780 C THR A 52 -17.600 -21.587 0.857 1.00 21.15 C ATOM 781 O THR A 52 -17.510 -22.145 -0.242 1.00 10.23 O ATOM 782 CB THR A 52 -19.743 -22.019 2.087 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.222 -23.026 1.182 1.00 14.24 O ATOM 784 CG2 THR A 52 -20.928 -21.392 2.811 1.00 41.04 C ATOM 0 H THR A 52 -20.037 -21.162 -0.445 1.00 32.54 H new ATOM 0 HA THR A 52 -18.710 -20.113 1.972 1.00 63.35 H new ATOM 0 HB THR A 52 -19.083 -22.469 2.829 1.00 43.32 H new ATOM 0 HG1 THR A 52 -20.739 -23.694 1.679 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.481 -22.167 3.342 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.568 -20.650 3.524 1.00 41.04 H new ATOM 0 HG23 THR A 52 -21.584 -20.910 2.086 1.00 41.04 H new ATOM 792 N VAL A 53 -16.583 -21.500 1.713 1.00 23.41 N ATOM 793 CA VAL A 53 -15.222 -21.954 1.405 1.00 22.34 C ATOM 794 C VAL A 53 -14.487 -22.321 2.704 1.00 44.25 C ATOM 795 O VAL A 53 -14.839 -21.834 3.788 1.00 74.21 O ATOM 796 CB VAL A 53 -14.375 -20.849 0.684 1.00 51.30 C ATOM 797 CG1 VAL A 53 -13.066 -21.426 0.144 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.156 -20.145 -0.429 1.00 31.43 C ATOM 0 H VAL A 53 -16.679 -21.109 2.650 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.323 -22.815 0.744 1.00 22.34 H new ATOM 0 HB VAL A 53 -14.140 -20.095 1.435 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -12.498 -20.638 -0.351 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -12.480 -21.832 0.968 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -13.285 -22.219 -0.571 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -14.524 -19.390 -0.895 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -15.461 -20.876 -1.178 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -16.040 -19.668 -0.007 1.00 31.43 H new ATOM 808 N GLY A 54 -13.472 -23.178 2.587 1.00 3.04 N ATOM 809 CA GLY A 54 -12.568 -23.437 3.695 1.00 22.23 C ATOM 810 C GLY A 54 -12.971 -24.628 4.536 1.00 33.01 C ATOM 811 O GLY A 54 -13.695 -25.508 4.076 1.00 72.20 O ATOM 0 H GLY A 54 -13.260 -23.700 1.737 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.564 -23.601 3.304 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.522 -22.552 4.330 1.00 22.23 H new ATOM 815 N GLU A 55 -12.475 -24.648 5.767 1.00 4.43 N ATOM 816 CA GLU A 55 -12.799 -25.686 6.741 1.00 31.03 C ATOM 817 C GLU A 55 -13.790 -25.132 7.759 1.00 24.14 C ATOM 818 O GLU A 55 -13.588 -24.026 8.270 1.00 23.13 O ATOM 819 CB GLU A 55 -11.522 -26.154 7.463 1.00 24.22 C ATOM 820 CG GLU A 55 -11.778 -27.149 8.592 1.00 31.31 C ATOM 821 CD GLU A 55 -10.503 -27.600 9.290 1.00 15.13 C ATOM 822 OE1 GLU A 55 -9.834 -28.522 8.779 1.00 54.04 O ATOM 823 OE2 GLU A 55 -10.168 -27.042 10.358 1.00 72.41 O ATOM 0 H GLU A 55 -11.832 -23.940 6.121 1.00 4.43 H new ATOM 0 HA GLU A 55 -13.242 -26.537 6.223 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -10.852 -26.611 6.735 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -11.007 -25.284 7.869 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -12.445 -26.695 9.325 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -12.293 -28.021 8.190 1.00 31.31 H new ATOM 830 N PRO A 56 -14.888 -25.859 8.054 1.00 15.13 N ATOM 831 CA PRO A 56 -15.831 -25.437 9.085 1.00 1.52 C ATOM 832 C PRO A 56 -15.221 -25.565 10.479 1.00 72.40 C ATOM 833 O PRO A 56 -15.010 -26.668 10.989 1.00 53.12 O ATOM 834 CB PRO A 56 -17.023 -26.376 8.900 1.00 31.21 C ATOM 835 CG PRO A 56 -16.445 -27.601 8.276 1.00 3.01 C ATOM 836 CD PRO A 56 -15.308 -27.125 7.406 1.00 64.45 C ATOM 0 HA PRO A 56 -16.113 -24.388 8.994 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -17.499 -26.604 9.853 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.785 -25.928 8.262 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -16.090 -28.296 9.037 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -17.194 -28.129 7.686 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -14.495 -27.850 7.375 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -15.630 -26.963 6.377 1.00 64.45 H new ATOM 844 N ALA A 57 -14.936 -24.422 11.076 1.00 33.55 N ATOM 845 CA ALA A 57 -14.248 -24.361 12.359 1.00 55.44 C ATOM 846 C ALA A 57 -14.525 -23.030 13.049 1.00 31.23 C ATOM 847 O ALA A 57 -15.092 -22.125 12.447 1.00 52.10 O ATOM 848 CB ALA A 57 -12.748 -24.568 12.167 1.00 52.45 C ATOM 0 H ALA A 57 -15.173 -23.509 10.688 1.00 33.55 H new ATOM 0 HA ALA A 57 -14.626 -25.161 12.996 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -12.247 -24.520 13.134 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -12.570 -25.544 11.715 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -12.354 -23.789 11.515 1.00 52.45 H new ATOM 854 N THR A 58 -14.109 -22.915 14.305 1.00 61.34 N ATOM 855 CA THR A 58 -14.393 -21.731 15.116 1.00 41.54 C ATOM 856 C THR A 58 -13.850 -20.441 14.481 1.00 53.23 C ATOM 857 O THR A 58 -13.025 -20.477 13.559 1.00 72.34 O ATOM 858 CB THR A 58 -13.814 -21.882 16.545 1.00 32.00 C ATOM 859 OG1 THR A 58 -14.120 -20.720 17.327 1.00 12.31 O ATOM 860 CG2 THR A 58 -12.303 -22.089 16.512 1.00 4.31 C ATOM 0 H THR A 58 -13.569 -23.632 14.789 1.00 61.34 H new ATOM 0 HA THR A 58 -15.479 -21.651 15.169 1.00 41.54 H new ATOM 0 HB THR A 58 -14.273 -22.761 16.998 1.00 32.00 H new ATOM 0 HG1 THR A 58 -13.751 -20.826 18.229 1.00 12.31 H new ATOM 0 HG21 THR A 58 -11.927 -22.191 17.530 1.00 4.31 H new ATOM 0 HG22 THR A 58 -12.072 -22.992 15.947 1.00 4.31 H new ATOM 0 HG23 THR A 58 -11.829 -21.231 16.035 1.00 4.31 H new ATOM 868 N LYS A 59 -14.318 -19.309 15.012 1.00 20.01 N ATOM 869 CA LYS A 59 -13.942 -17.975 14.536 1.00 44.32 C ATOM 870 C LYS A 59 -12.421 -17.850 14.425 1.00 75.31 C ATOM 871 O LYS A 59 -11.885 -17.432 13.394 1.00 55.41 O ATOM 872 CB LYS A 59 -14.479 -16.916 15.516 1.00 22.43 C ATOM 873 CG LYS A 59 -14.464 -15.479 14.992 1.00 75.31 C ATOM 874 CD LYS A 59 -15.718 -15.159 14.175 1.00 22.03 C ATOM 875 CE LYS A 59 -15.851 -13.665 13.889 1.00 60.14 C ATOM 876 NZ LYS A 59 -17.205 -13.308 13.379 1.00 44.44 N ATOM 0 H LYS A 59 -14.975 -19.292 15.792 1.00 20.01 H new ATOM 0 HA LYS A 59 -14.374 -17.818 13.548 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -15.503 -17.178 15.784 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -13.889 -16.958 16.431 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -14.390 -14.787 15.831 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -13.579 -15.327 14.374 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -15.686 -15.707 13.233 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -16.600 -15.504 14.715 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -15.648 -13.103 14.801 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -15.099 -13.368 13.158 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -17.249 -12.285 13.199 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -17.390 -13.824 12.495 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -17.922 -13.566 14.087 1.00 44.44 H new ATOM 890 N GLN A 60 -11.743 -18.238 15.502 1.00 12.52 N ATOM 891 CA GLN A 60 -10.286 -18.164 15.581 1.00 60.11 C ATOM 892 C GLN A 60 -9.626 -18.895 14.407 1.00 73.42 C ATOM 893 O GLN A 60 -8.679 -18.395 13.806 1.00 12.21 O ATOM 894 CB GLN A 60 -9.805 -18.763 16.911 1.00 71.20 C ATOM 895 CG GLN A 60 -8.291 -18.753 17.091 1.00 21.32 C ATOM 896 CD GLN A 60 -7.863 -19.417 18.387 1.00 4.32 C ATOM 897 OE1 GLN A 60 -7.746 -18.768 19.427 1.00 72.30 O ATOM 898 NE2 GLN A 60 -7.641 -20.722 18.340 1.00 42.31 N ATOM 0 H GLN A 60 -12.186 -18.611 16.342 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.996 -17.115 15.529 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -10.261 -18.209 17.732 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -10.161 -19.791 16.983 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -7.824 -19.266 16.250 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -7.932 -17.724 17.076 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -7.748 -21.226 17.460 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -7.363 -21.223 19.184 1.00 42.31 H new ATOM 907 N GLN A 61 -10.148 -20.073 14.080 1.00 11.51 N ATOM 908 CA GLN A 61 -9.581 -20.900 13.014 1.00 25.23 C ATOM 909 C GLN A 61 -9.829 -20.266 11.648 1.00 25.12 C ATOM 910 O GLN A 61 -8.908 -20.131 10.838 1.00 72.45 O ATOM 911 CB GLN A 61 -10.185 -22.313 13.053 1.00 32.13 C ATOM 912 CG GLN A 61 -9.681 -23.180 14.202 1.00 4.10 C ATOM 913 CD GLN A 61 -8.217 -23.548 14.052 1.00 71.32 C ATOM 914 OE1 GLN A 61 -7.330 -22.850 14.546 1.00 3.32 O ATOM 915 NE2 GLN A 61 -7.956 -24.640 13.354 1.00 15.31 N ATOM 0 H GLN A 61 -10.964 -20.479 14.537 1.00 11.51 H new ATOM 0 HA GLN A 61 -8.505 -20.970 13.175 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -11.269 -22.230 13.125 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -9.965 -22.815 12.111 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -9.825 -22.650 15.143 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -10.278 -24.091 14.255 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -8.721 -25.190 12.962 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -6.990 -24.933 13.207 1.00 15.31 H new ATOM 924 N CYS A 62 -11.075 -19.864 11.407 1.00 12.43 N ATOM 925 CA CYS A 62 -11.466 -19.347 10.104 1.00 63.15 C ATOM 926 C CYS A 62 -10.706 -18.063 9.758 1.00 45.14 C ATOM 927 O CYS A 62 -10.243 -17.905 8.624 1.00 24.33 O ATOM 928 CB CYS A 62 -12.985 -19.140 10.045 1.00 43.44 C ATOM 929 SG CYS A 62 -13.666 -18.183 11.411 1.00 5.43 S ATOM 0 H CYS A 62 -11.827 -19.887 12.096 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.197 -20.086 9.349 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -13.234 -18.640 9.109 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -13.471 -20.116 10.025 1.00 43.44 H new ATOM 0 HG CYS A 62 -12.696 -17.673 12.110 1.00 5.43 H new ATOM 935 N LEU A 63 -10.550 -17.153 10.729 1.00 32.10 N ATOM 936 CA LEU A 63 -9.782 -15.927 10.484 1.00 54.21 C ATOM 937 C LEU A 63 -8.302 -16.264 10.288 1.00 45.12 C ATOM 938 O LEU A 63 -7.644 -15.718 9.400 1.00 0.30 O ATOM 939 CB LEU A 63 -9.984 -14.878 11.604 1.00 51.43 C ATOM 940 CG LEU A 63 -9.450 -15.237 13.010 1.00 12.23 C ATOM 941 CD1 LEU A 63 -7.969 -14.868 13.161 1.00 32.23 C ATOM 942 CD2 LEU A 63 -10.284 -14.557 14.097 1.00 43.32 C ATOM 0 H LEU A 63 -10.935 -17.239 11.669 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.158 -15.473 9.567 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.508 -13.950 11.288 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -11.052 -14.675 11.689 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.538 -16.317 13.128 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.628 -15.134 14.161 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.381 -15.411 12.421 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -7.844 -13.796 13.009 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.890 -14.824 15.078 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -10.237 -13.476 13.969 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -11.320 -14.886 14.020 1.00 43.32 H new ATOM 954 N GLN A 64 -7.806 -17.194 11.104 1.00 23.35 N ATOM 955 CA GLN A 64 -6.422 -17.655 11.016 1.00 61.05 C ATOM 956 C GLN A 64 -6.149 -18.262 9.645 1.00 42.03 C ATOM 957 O GLN A 64 -5.034 -18.196 9.126 1.00 43.03 O ATOM 958 CB GLN A 64 -6.148 -18.689 12.117 1.00 61.12 C ATOM 959 CG GLN A 64 -4.738 -19.277 12.097 1.00 33.54 C ATOM 960 CD GLN A 64 -4.524 -20.350 13.158 1.00 74.01 C ATOM 961 OE1 GLN A 64 -3.420 -20.511 13.676 1.00 25.14 O ATOM 962 NE2 GLN A 64 -5.565 -21.114 13.465 1.00 60.21 N ATOM 0 H GLN A 64 -8.349 -17.646 11.840 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.757 -16.802 11.154 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -6.320 -18.222 13.087 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.868 -19.502 12.022 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.542 -19.703 11.113 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -4.014 -18.476 12.247 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -6.466 -20.952 13.016 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -5.464 -21.863 14.150 1.00 60.21 H new ATOM 971 N ARG A 65 -7.177 -18.858 9.063 1.00 40.34 N ATOM 972 CA ARG A 65 -7.048 -19.472 7.755 1.00 13.52 C ATOM 973 C ARG A 65 -6.971 -18.405 6.665 1.00 14.24 C ATOM 974 O ARG A 65 -6.034 -18.389 5.871 1.00 44.41 O ATOM 975 CB ARG A 65 -8.223 -20.422 7.482 1.00 2.22 C ATOM 976 CG ARG A 65 -8.131 -21.105 6.122 1.00 23.32 C ATOM 977 CD ARG A 65 -9.237 -22.128 5.897 1.00 54.45 C ATOM 978 NE ARG A 65 -8.991 -22.919 4.685 1.00 65.22 N ATOM 979 CZ ARG A 65 -9.328 -22.541 3.450 1.00 14.34 C ATOM 980 NH1 ARG A 65 -10.006 -21.414 3.250 1.00 74.43 N ATOM 981 NH2 ARG A 65 -9.001 -23.301 2.413 1.00 73.25 N ATOM 0 H ARG A 65 -8.107 -18.929 9.476 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.124 -20.050 7.743 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.258 -21.182 8.263 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.157 -19.863 7.539 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.177 -20.349 5.338 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.163 -21.598 6.033 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -9.304 -22.791 6.760 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -10.196 -21.617 5.813 1.00 54.45 H new ATOM 0 HE ARG A 65 -8.530 -23.822 4.794 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -10.272 -20.831 4.044 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -10.259 -21.133 2.303 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -8.493 -24.173 2.560 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -9.258 -23.013 1.469 1.00 73.25 H new ATOM 995 N ILE A 66 -7.946 -17.501 6.652 1.00 5.32 N ATOM 996 CA ILE A 66 -8.065 -16.522 5.572 1.00 74.32 C ATOM 997 C ILE A 66 -6.899 -15.536 5.555 1.00 34.13 C ATOM 998 O ILE A 66 -6.480 -15.088 4.482 1.00 70.50 O ATOM 999 CB ILE A 66 -9.405 -15.749 5.631 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.598 -15.051 6.989 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.565 -16.695 5.348 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -10.825 -14.156 7.046 1.00 42.21 C ATOM 0 H ILE A 66 -8.663 -17.424 7.373 1.00 5.32 H new ATOM 0 HA ILE A 66 -8.040 -17.097 4.646 1.00 74.32 H new ATOM 0 HB ILE A 66 -9.380 -14.974 4.865 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.675 -15.808 7.769 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.713 -14.454 7.210 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.504 -16.143 5.392 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -10.446 -17.130 4.356 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.577 -17.490 6.094 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -10.896 -13.698 8.033 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -10.742 -13.376 6.289 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.718 -14.751 6.857 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.365 -15.212 6.729 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.247 -14.277 6.824 1.00 71.01 C ATOM 1016 C GLU A 67 -4.021 -14.843 6.117 1.00 51.43 C ATOM 1017 O GLU A 67 -3.227 -14.098 5.550 1.00 55.34 O ATOM 1018 CB GLU A 67 -4.914 -13.948 8.286 1.00 61.10 C ATOM 1019 CG GLU A 67 -4.459 -15.145 9.111 1.00 14.42 C ATOM 1020 CD GLU A 67 -3.966 -14.758 10.497 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -4.803 -14.562 11.404 1.00 24.22 O ATOM 1022 OE2 GLU A 67 -2.737 -14.641 10.682 1.00 43.23 O ATOM 0 H GLU A 67 -6.686 -15.581 7.624 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.544 -13.351 6.332 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -4.132 -13.189 8.306 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -5.794 -13.511 8.757 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -5.287 -15.848 9.209 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -3.661 -15.664 8.579 1.00 14.42 H new ATOM 1029 N GLN A 68 -3.882 -16.167 6.156 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.745 -16.847 5.534 1.00 35.25 C ATOM 1031 C GLN A 68 -3.023 -17.165 4.060 1.00 3.20 C ATOM 1032 O GLN A 68 -2.174 -17.731 3.365 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.418 -18.139 6.302 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.095 -17.906 7.777 1.00 72.43 C ATOM 1035 CD GLN A 68 -1.752 -19.187 8.528 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -2.217 -20.278 8.182 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -0.948 -19.059 9.575 1.00 13.54 N ATOM 0 H GLN A 68 -4.545 -16.793 6.613 1.00 2.11 H new ATOM 0 HA GLN A 68 -1.887 -16.176 5.577 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.265 -18.821 6.227 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.570 -18.631 5.826 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -1.257 -17.213 7.853 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -2.949 -17.429 8.258 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -0.584 -18.141 9.829 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -0.694 -19.879 10.126 1.00 13.54 H new ATOM 1046 N LEU A 69 -4.220 -16.823 3.588 1.00 70.13 N ATOM 1047 CA LEU A 69 -4.592 -17.091 2.198 1.00 22.31 C ATOM 1048 C LEU A 69 -4.546 -15.822 1.347 1.00 33.43 C ATOM 1049 O LEU A 69 -3.713 -15.682 0.456 1.00 63.24 O ATOM 1050 CB LEU A 69 -6.000 -17.703 2.122 1.00 23.42 C ATOM 1051 CG LEU A 69 -6.201 -19.027 2.878 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -7.638 -19.512 2.730 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -5.218 -20.089 2.391 1.00 42.22 C ATOM 0 H LEU A 69 -4.944 -16.364 4.141 1.00 70.13 H new ATOM 0 HA LEU A 69 -3.864 -17.800 1.802 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.713 -16.975 2.509 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -6.248 -17.865 1.073 1.00 23.42 H new ATOM 0 HG LEU A 69 -6.005 -18.849 3.935 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.763 -20.450 3.271 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -8.318 -18.764 3.138 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -7.862 -19.669 1.675 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -5.381 -21.016 2.942 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -5.373 -20.267 1.327 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -4.198 -19.743 2.557 1.00 42.22 H new ATOM 1065 N TRP A 70 -5.451 -14.896 1.654 1.00 4.00 N ATOM 1066 CA TRP A 70 -5.633 -13.681 0.862 1.00 33.32 C ATOM 1067 C TRP A 70 -4.674 -12.584 1.309 1.00 14.11 C ATOM 1068 O TRP A 70 -3.910 -12.038 0.513 1.00 5.44 O ATOM 1069 CB TRP A 70 -7.093 -13.210 0.979 1.00 44.12 C ATOM 1070 CG TRP A 70 -7.401 -11.953 0.212 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -7.409 -11.799 -1.145 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -7.764 -10.679 0.762 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -7.742 -10.507 -1.471 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -7.965 -9.801 -0.319 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -7.934 -10.195 2.063 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -8.328 -8.469 -0.142 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -8.296 -8.871 2.240 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -8.490 -8.022 1.143 1.00 22.44 C ATOM 0 H TRP A 70 -6.077 -14.966 2.456 1.00 4.00 H new ATOM 0 HA TRP A 70 -5.409 -13.904 -0.181 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -7.749 -14.006 0.627 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -7.327 -13.046 2.031 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -7.186 -12.579 -1.858 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -7.812 -10.134 -2.418 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -7.785 -10.843 2.914 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -8.476 -7.812 -0.986 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -8.431 -8.486 3.240 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -8.773 -6.994 1.314 1.00 22.44 H new ATOM 1089 N THR A 71 -4.729 -12.277 2.595 1.00 54.12 N ATOM 1090 CA THR A 71 -3.968 -11.185 3.180 1.00 14.01 C ATOM 1091 C THR A 71 -2.507 -11.585 3.410 1.00 15.51 C ATOM 1092 O THR A 71 -1.666 -10.737 3.714 1.00 20.13 O ATOM 1093 CB THR A 71 -4.607 -10.733 4.513 1.00 13.44 C ATOM 1094 OG1 THR A 71 -6.025 -10.968 4.475 1.00 21.02 O ATOM 1095 CG2 THR A 71 -4.354 -9.249 4.763 1.00 55.35 C ATOM 0 H THR A 71 -5.307 -12.782 3.267 1.00 54.12 H new ATOM 0 HA THR A 71 -3.987 -10.354 2.475 1.00 14.01 H new ATOM 0 HB THR A 71 -4.154 -11.308 5.320 1.00 13.44 H new ATOM 0 HG1 THR A 71 -6.411 -10.515 3.697 1.00 21.02 H new ATOM 0 HG21 THR A 71 -4.814 -8.956 5.707 1.00 55.35 H new ATOM 0 HG22 THR A 71 -3.281 -9.066 4.810 1.00 55.35 H new ATOM 0 HG23 THR A 71 -4.787 -8.664 3.951 1.00 55.35 H new ATOM 1103 N ASP A 72 -2.233 -12.889 3.265 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.941 -13.496 3.621 1.00 73.31 C ATOM 1105 C ASP A 72 0.255 -12.641 3.204 1.00 64.32 C ATOM 1106 O ASP A 72 1.287 -12.646 3.879 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.802 -14.868 2.965 1.00 14.44 C ATOM 1108 CG ASP A 72 0.486 -15.573 3.359 1.00 72.24 C ATOM 1109 OD1 ASP A 72 0.582 -16.053 4.509 1.00 35.04 O ATOM 1110 OD2 ASP A 72 1.415 -15.649 2.523 1.00 33.45 O ATOM 0 H ASP A 72 -2.907 -13.559 2.894 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.936 -13.581 4.708 1.00 73.31 H new ATOM 0 HB2 ASP A 72 -1.653 -15.489 3.245 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -0.833 -14.754 1.881 1.00 14.44 H new