USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=10 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= -0.269 X(o=-0.27,f=-0.43) USER MOD Single : A 33 ASN : amide:sc= -0.824 X(o=-0.82,f=-0.47) 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 -7:sc= 1.1 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 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0475) USER MOD Single : A 60 GLN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 61 GLN : amide:sc= -0.95 K(o=-0.95,f=-4.2!) USER MOD Single : A 62 CYS SG : rot 91:sc= -4.56! 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=-0.34) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -17.844 -23.197 15.404 1.00 21.21 N ATOM 364 CA LEU A 26 -17.327 -23.424 14.059 1.00 15.43 C ATOM 365 C LEU A 26 -17.846 -22.370 13.085 1.00 11.11 C ATOM 366 O LEU A 26 -18.998 -21.925 13.167 1.00 33.23 O ATOM 367 CB LEU A 26 -17.683 -24.829 13.544 1.00 3.44 C ATOM 368 CG LEU A 26 -16.886 -25.992 14.166 1.00 42.43 C ATOM 369 CD1 LEU A 26 -17.252 -26.197 15.634 1.00 63.11 C ATOM 370 CD2 LEU A 26 -17.097 -27.274 13.365 1.00 21.13 C ATOM 0 HA LEU A 26 -16.241 -23.345 14.119 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -18.744 -25.003 13.723 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.535 -24.848 12.464 1.00 3.44 H new ATOM 0 HG LEU A 26 -15.828 -25.733 14.127 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -16.672 -27.025 16.042 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -17.031 -25.289 16.194 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -18.315 -26.424 15.716 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -16.527 -28.085 13.819 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -18.156 -27.532 13.364 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -16.759 -27.122 12.340 1.00 21.13 H new ATOM 382 N TYR A 27 -16.975 -21.987 12.168 1.00 5.01 N ATOM 383 CA TYR A 27 -17.263 -21.006 11.137 1.00 1.23 C ATOM 384 C TYR A 27 -16.784 -21.536 9.791 1.00 21.45 C ATOM 385 O TYR A 27 -15.914 -22.418 9.734 1.00 35.30 O ATOM 386 CB TYR A 27 -16.548 -19.672 11.435 1.00 52.12 C ATOM 387 CG TYR A 27 -17.209 -18.799 12.488 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.334 -19.223 13.804 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.690 -17.537 12.158 1.00 22.21 C ATOM 390 CE1 TYR A 27 -17.920 -18.418 14.762 1.00 54.23 C ATOM 391 CE2 TYR A 27 -18.279 -16.727 13.107 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.393 -17.170 14.407 1.00 13.21 C ATOM 393 OH TYR A 27 -18.974 -16.363 15.359 1.00 30.44 O ATOM 0 H TYR A 27 -16.026 -22.358 12.119 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.339 -20.831 11.115 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.529 -19.889 11.755 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.477 -19.103 10.508 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -16.967 -20.199 14.084 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.601 -17.185 11.141 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -18.008 -18.763 15.782 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.649 -15.750 12.832 1.00 1.01 H new ATOM 0 HH TYR A 27 -19.252 -15.519 14.946 1.00 30.44 H new ATOM 403 N PHE A 28 -17.366 -21.004 8.725 1.00 71.32 N ATOM 404 CA PHE A 28 -16.900 -21.241 7.364 1.00 10.14 C ATOM 405 C PHE A 28 -16.373 -19.942 6.783 1.00 42.44 C ATOM 406 O PHE A 28 -16.593 -18.864 7.345 1.00 44.14 O ATOM 407 CB PHE A 28 -18.035 -21.764 6.463 1.00 40.34 C ATOM 408 CG PHE A 28 -18.038 -23.257 6.280 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.895 -23.917 5.861 1.00 65.42 C ATOM 410 CD2 PHE A 28 -19.181 -23.998 6.515 1.00 74.33 C ATOM 411 CE1 PHE A 28 -16.899 -25.284 5.683 1.00 62.14 C ATOM 412 CE2 PHE A 28 -19.184 -25.370 6.341 1.00 21.32 C ATOM 413 CZ PHE A 28 -18.043 -26.009 5.926 1.00 60.33 C ATOM 0 H PHE A 28 -18.180 -20.392 8.780 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.113 -21.994 7.402 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -18.991 -21.459 6.888 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -17.955 -21.289 5.485 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.992 -23.356 5.672 1.00 65.42 H new ATOM 0 HD2 PHE A 28 -20.083 -23.499 6.838 1.00 74.33 H new ATOM 0 HE1 PHE A 28 -16.002 -25.787 5.352 1.00 62.14 H new ATOM 0 HE2 PHE A 28 -20.083 -25.937 6.531 1.00 21.32 H new ATOM 0 HZ PHE A 28 -18.043 -27.080 5.790 1.00 60.33 H new ATOM 423 N VAL A 29 -15.688 -20.048 5.657 1.00 31.31 N ATOM 424 CA VAL A 29 -15.296 -18.884 4.886 1.00 3.35 C ATOM 425 C VAL A 29 -16.382 -18.623 3.845 1.00 63.31 C ATOM 426 O VAL A 29 -16.874 -19.562 3.233 1.00 22.10 O ATOM 427 CB VAL A 29 -13.931 -19.119 4.193 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.560 -17.953 3.285 1.00 63.55 C ATOM 429 CG2 VAL A 29 -12.836 -19.382 5.227 1.00 71.30 C ATOM 0 H VAL A 29 -15.390 -20.937 5.255 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.186 -18.022 5.544 1.00 3.35 H new ATOM 0 HB VAL A 29 -14.024 -20.005 3.565 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.597 -18.150 2.815 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.322 -17.834 2.515 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.495 -17.039 3.875 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -11.886 -19.544 4.718 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -12.749 -18.522 5.892 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.091 -20.267 5.810 1.00 71.30 H new ATOM 439 N VAL A 30 -16.796 -17.374 3.671 1.00 64.44 N ATOM 440 CA VAL A 30 -17.876 -17.050 2.743 1.00 74.31 C ATOM 441 C VAL A 30 -17.561 -15.800 1.944 1.00 41.10 C ATOM 442 O VAL A 30 -16.664 -15.024 2.306 1.00 44.12 O ATOM 443 CB VAL A 30 -19.222 -16.850 3.477 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.577 -18.092 4.285 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.188 -15.601 4.359 1.00 64.13 C ATOM 0 H VAL A 30 -16.402 -16.569 4.159 1.00 64.44 H new ATOM 0 HA VAL A 30 -17.965 -17.899 2.066 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.001 -16.699 2.730 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.527 -17.935 4.795 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.662 -18.949 3.617 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -18.796 -18.282 5.022 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.148 -15.485 4.863 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.397 -15.702 5.103 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -18.995 -14.724 3.741 1.00 64.13 H new ATOM 455 N ARG A 31 -18.280 -15.629 0.839 1.00 74.21 N ATOM 456 CA ARG A 31 -18.162 -14.424 0.014 1.00 61.34 C ATOM 457 C ARG A 31 -19.272 -14.373 -1.033 1.00 65.32 C ATOM 458 O ARG A 31 -19.974 -15.364 -1.245 1.00 35.24 O ATOM 459 CB ARG A 31 -16.802 -14.407 -0.696 1.00 41.42 C ATOM 460 CG ARG A 31 -16.613 -15.608 -1.608 1.00 24.13 C ATOM 461 CD ARG A 31 -15.297 -15.573 -2.368 1.00 34.43 C ATOM 462 NE ARG A 31 -15.155 -16.761 -3.203 1.00 52.03 N ATOM 463 CZ ARG A 31 -14.154 -16.985 -4.044 1.00 70.33 C ATOM 464 NH1 ARG A 31 -13.184 -16.092 -4.194 1.00 13.04 N ATOM 465 NH2 ARG A 31 -14.132 -18.111 -4.737 1.00 53.34 N ATOM 0 H ARG A 31 -18.954 -16.311 0.490 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.250 -13.556 0.667 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -16.711 -13.492 -1.281 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.006 -14.390 0.048 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -16.659 -16.520 -1.013 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -17.437 -15.650 -2.320 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -15.253 -14.678 -2.989 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -14.466 -15.514 -1.665 1.00 34.43 H new ATOM 0 HE ARG A 31 -15.881 -17.474 -3.135 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -13.203 -15.223 -3.660 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -12.419 -16.274 -4.843 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -14.879 -18.796 -4.622 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -13.368 -18.295 -5.387 1.00 53.34 H new ATOM 479 N ASN A 32 -19.423 -13.217 -1.683 1.00 2.23 N ATOM 480 CA ASN A 32 -20.237 -13.114 -2.895 1.00 31.43 C ATOM 481 C ASN A 32 -19.916 -11.821 -3.642 1.00 1.13 C ATOM 482 O ASN A 32 -19.757 -10.772 -3.021 1.00 32.34 O ATOM 483 CB ASN A 32 -21.737 -13.135 -2.550 1.00 44.45 C ATOM 484 CG ASN A 32 -22.200 -11.858 -1.860 1.00 22.14 C ATOM 485 OD1 ASN A 32 -22.144 -11.742 -0.637 1.00 21.30 O ATOM 486 ND2 ASN A 32 -22.666 -10.893 -2.642 1.00 21.21 N ATOM 0 H ASN A 32 -18.992 -12.340 -1.390 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.003 -13.970 -3.527 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -22.314 -13.279 -3.464 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -21.945 -13.988 -1.904 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -22.993 -10.018 -2.232 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -22.697 -11.026 -3.653 1.00 21.21 H new ATOM 493 N ASN A 33 -19.860 -11.909 -4.977 1.00 42.50 N ATOM 494 CA ASN A 33 -19.707 -10.747 -5.878 1.00 1.24 C ATOM 495 C ASN A 33 -18.603 -9.752 -5.444 1.00 14.24 C ATOM 496 O ASN A 33 -18.388 -8.734 -6.102 1.00 32.20 O ATOM 497 CB ASN A 33 -21.068 -10.028 -6.000 1.00 73.12 C ATOM 498 CG ASN A 33 -21.037 -8.804 -6.907 1.00 2.33 C ATOM 499 OD1 ASN A 33 -21.194 -8.914 -8.124 1.00 42.53 O ATOM 500 ND2 ASN A 33 -20.850 -7.631 -6.323 1.00 65.15 N ATOM 0 H ASN A 33 -19.920 -12.798 -5.473 1.00 42.50 H new ATOM 0 HA ASN A 33 -19.383 -11.131 -6.845 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -21.808 -10.732 -6.381 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -21.399 -9.724 -5.007 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -20.832 -6.779 -6.884 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -20.724 -7.579 -5.312 1.00 65.15 H new ATOM 507 N GLU A 34 -17.858 -10.065 -4.388 1.00 12.12 N ATOM 508 CA GLU A 34 -16.994 -9.074 -3.747 1.00 15.25 C ATOM 509 C GLU A 34 -15.517 -9.300 -4.065 1.00 55.43 C ATOM 510 O GLU A 34 -14.720 -8.358 -4.020 1.00 11.43 O ATOM 511 CB GLU A 34 -17.240 -9.087 -2.231 1.00 31.40 C ATOM 512 CG GLU A 34 -16.854 -10.391 -1.541 1.00 45.21 C ATOM 513 CD GLU A 34 -17.369 -10.458 -0.111 1.00 55.45 C ATOM 514 OE1 GLU A 34 -16.817 -9.760 0.762 1.00 52.32 O ATOM 515 OE2 GLU A 34 -18.340 -11.197 0.137 1.00 70.25 O ATOM 0 H GLU A 34 -17.833 -10.990 -3.959 1.00 12.12 H new ATOM 0 HA GLU A 34 -17.248 -8.093 -4.148 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.679 -8.270 -1.777 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -18.296 -8.890 -2.045 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -17.252 -11.232 -2.109 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -15.769 -10.492 -1.540 1.00 45.21 H new ATOM 522 N GLY A 35 -15.154 -10.538 -4.380 1.00 13.30 N ATOM 523 CA GLY A 35 -13.781 -10.858 -4.748 1.00 3.53 C ATOM 524 C GLY A 35 -12.886 -11.121 -3.548 1.00 21.20 C ATOM 525 O GLY A 35 -11.855 -11.786 -3.671 1.00 11.05 O ATOM 0 H GLY A 35 -15.791 -11.335 -4.388 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -13.780 -11.736 -5.394 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -13.366 -10.035 -5.329 1.00 3.53 H new ATOM 529 N GLN A 36 -13.276 -10.606 -2.385 1.00 72.42 N ATOM 530 CA GLN A 36 -12.527 -10.831 -1.152 1.00 74.31 C ATOM 531 C GLN A 36 -13.195 -11.929 -0.332 1.00 21.04 C ATOM 532 O GLN A 36 -14.264 -12.422 -0.692 1.00 51.11 O ATOM 533 CB GLN A 36 -12.412 -9.548 -0.315 1.00 41.20 C ATOM 534 CG GLN A 36 -13.746 -9.001 0.181 1.00 14.33 C ATOM 535 CD GLN A 36 -13.578 -7.972 1.288 1.00 24.11 C ATOM 536 OE1 GLN A 36 -13.445 -6.775 1.031 1.00 61.54 O ATOM 537 NE2 GLN A 36 -13.577 -8.431 2.535 1.00 51.11 N ATOM 0 H GLN A 36 -14.109 -10.028 -2.271 1.00 72.42 H new ATOM 0 HA GLN A 36 -11.519 -11.141 -1.426 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -11.771 -9.745 0.544 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -11.918 -8.782 -0.912 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -14.282 -8.548 -0.653 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -14.360 -9.825 0.545 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -13.690 -9.429 2.711 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -13.464 -7.785 3.316 1.00 51.11 H new ATOM 546 N TYR A 37 -12.550 -12.322 0.756 1.00 44.03 N ATOM 547 CA TYR A 37 -13.064 -13.377 1.619 1.00 31.33 C ATOM 548 C TYR A 37 -13.616 -12.820 2.925 1.00 72.14 C ATOM 549 O TYR A 37 -13.205 -11.752 3.382 1.00 73.10 O ATOM 550 CB TYR A 37 -11.963 -14.398 1.921 1.00 65.43 C ATOM 551 CG TYR A 37 -11.764 -15.402 0.809 1.00 23.52 C ATOM 552 CD1 TYR A 37 -12.773 -16.303 0.509 1.00 60.30 C ATOM 553 CD2 TYR A 37 -10.589 -15.452 0.067 1.00 24.31 C ATOM 554 CE1 TYR A 37 -12.622 -17.231 -0.502 1.00 72.34 C ATOM 555 CE2 TYR A 37 -10.430 -16.379 -0.948 1.00 24.44 C ATOM 556 CZ TYR A 37 -11.449 -17.267 -1.228 1.00 11.32 C ATOM 557 OH TYR A 37 -11.297 -18.194 -2.237 1.00 0.35 O ATOM 0 H TYR A 37 -11.663 -11.923 1.064 1.00 44.03 H new ATOM 0 HA TYR A 37 -13.881 -13.864 1.087 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.026 -13.871 2.098 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.210 -14.928 2.841 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -13.692 -16.279 1.075 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -9.790 -14.759 0.286 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -13.419 -17.926 -0.724 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -9.513 -16.408 -1.518 1.00 24.44 H new ATOM 0 HH TYR A 37 -10.415 -18.086 -2.650 1.00 0.35 H new ATOM 567 N SER A 38 -14.554 -13.557 3.507 1.00 71.15 N ATOM 568 CA SER A 38 -15.068 -13.263 4.835 1.00 73.51 C ATOM 569 C SER A 38 -15.392 -14.573 5.550 1.00 12.10 C ATOM 570 O SER A 38 -15.137 -15.648 5.006 1.00 11.10 O ATOM 571 CB SER A 38 -16.299 -12.345 4.756 1.00 52.44 C ATOM 572 OG SER A 38 -17.284 -12.866 3.882 1.00 71.45 O ATOM 0 H SER A 38 -14.979 -14.375 3.070 1.00 71.15 H new ATOM 0 HA SER A 38 -14.309 -12.730 5.407 1.00 73.51 H new ATOM 0 HB2 SER A 38 -16.725 -12.220 5.752 1.00 52.44 H new ATOM 0 HB3 SER A 38 -15.994 -11.356 4.413 1.00 52.44 H new ATOM 0 HG SER A 38 -16.930 -13.657 3.424 1.00 71.45 H new ATOM 578 N VAL A 39 -15.902 -14.496 6.778 1.00 63.03 N ATOM 579 CA VAL A 39 -16.266 -15.695 7.536 1.00 5.30 C ATOM 580 C VAL A 39 -17.712 -15.621 8.018 1.00 14.12 C ATOM 581 O VAL A 39 -18.286 -14.538 8.133 1.00 3.12 O ATOM 582 CB VAL A 39 -15.318 -15.931 8.739 1.00 35.10 C ATOM 583 CG1 VAL A 39 -13.933 -16.357 8.247 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.224 -14.681 9.612 1.00 24.42 C ATOM 0 H VAL A 39 -16.073 -13.619 7.270 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.163 -16.541 6.856 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.730 -16.734 9.350 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.277 -16.519 9.102 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -14.018 -17.281 7.675 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.516 -15.575 7.613 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -14.553 -14.872 10.450 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -14.838 -13.852 9.019 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.214 -14.427 9.991 1.00 24.42 H new ATOM 594 N TRP A 40 -18.285 -16.784 8.305 1.00 31.10 N ATOM 595 CA TRP A 40 -19.706 -16.907 8.623 1.00 74.31 C ATOM 596 C TRP A 40 -19.922 -18.083 9.571 1.00 25.31 C ATOM 597 O TRP A 40 -19.252 -19.104 9.456 1.00 1.51 O ATOM 598 CB TRP A 40 -20.470 -17.102 7.313 1.00 25.04 C ATOM 599 CG TRP A 40 -21.936 -17.395 7.436 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.929 -16.530 7.795 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.574 -18.638 7.139 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.145 -17.168 7.755 1.00 4.55 N ATOM 603 CE2 TRP A 40 -23.951 -18.461 7.349 1.00 73.33 C ATOM 604 CE3 TRP A 40 -22.109 -19.890 6.718 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -24.870 -19.481 7.143 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -23.023 -20.906 6.516 1.00 51.14 C ATOM 607 CH2 TRP A 40 -24.392 -20.696 6.729 1.00 71.21 C ATOM 0 H TRP A 40 -17.779 -17.669 8.324 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.071 -16.010 9.122 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.350 -16.202 6.710 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.003 -17.919 6.763 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.781 -15.496 8.070 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -25.044 -16.748 7.989 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -21.055 -20.058 6.554 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -25.926 -19.322 7.304 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -22.678 -21.876 6.189 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -25.084 -21.508 6.563 1.00 71.21 H new ATOM 618 N MET A 41 -20.848 -17.926 10.508 1.00 15.53 N ATOM 619 CA MET A 41 -21.057 -18.919 11.562 1.00 1.22 C ATOM 620 C MET A 41 -21.898 -20.096 11.068 1.00 72.33 C ATOM 621 O MET A 41 -22.953 -19.907 10.453 1.00 71.32 O ATOM 622 CB MET A 41 -21.726 -18.262 12.777 1.00 42.31 C ATOM 623 CG MET A 41 -21.884 -19.189 13.976 1.00 31.15 C ATOM 624 SD MET A 41 -22.626 -18.360 15.396 1.00 32.11 S ATOM 625 CE MET A 41 -22.510 -19.644 16.640 1.00 73.30 C ATOM 0 H MET A 41 -21.470 -17.119 10.562 1.00 15.53 H new ATOM 0 HA MET A 41 -20.082 -19.309 11.853 1.00 1.22 H new ATOM 0 HB2 MET A 41 -21.138 -17.394 13.077 1.00 42.31 H new ATOM 0 HB3 MET A 41 -22.709 -17.895 12.483 1.00 42.31 H new ATOM 0 HG2 MET A 41 -22.502 -20.041 13.693 1.00 31.15 H new ATOM 0 HG3 MET A 41 -20.907 -19.582 14.258 1.00 31.15 H new ATOM 0 HE1 MET A 41 -22.930 -19.281 17.578 1.00 73.30 H new ATOM 0 HE2 MET A 41 -23.065 -20.522 16.310 1.00 73.30 H new ATOM 0 HE3 MET A 41 -21.464 -19.912 16.790 1.00 73.30 H new ATOM 635 N ASP A 42 -21.420 -21.308 11.346 1.00 51.30 N ATOM 636 CA ASP A 42 -22.134 -22.534 10.989 1.00 11.42 C ATOM 637 C ASP A 42 -23.456 -22.628 11.748 1.00 34.45 C ATOM 638 O ASP A 42 -23.586 -22.090 12.851 1.00 34.15 O ATOM 639 CB ASP A 42 -21.264 -23.764 11.301 1.00 70.44 C ATOM 640 CG ASP A 42 -22.037 -25.077 11.213 1.00 62.11 C ATOM 641 OD1 ASP A 42 -22.356 -25.512 10.088 1.00 14.52 O ATOM 642 OD2 ASP A 42 -22.324 -25.680 12.274 1.00 62.33 O ATOM 0 H ASP A 42 -20.532 -21.468 11.822 1.00 51.30 H new ATOM 0 HA ASP A 42 -22.347 -22.508 9.920 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -20.425 -23.795 10.606 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -20.845 -23.662 12.302 1.00 70.44 H new ATOM 647 N GLY A 43 -24.435 -23.305 11.151 1.00 43.50 N ATOM 648 CA GLY A 43 -25.717 -23.509 11.806 1.00 3.14 C ATOM 649 C GLY A 43 -26.822 -22.654 11.218 1.00 31.24 C ATOM 650 O GLY A 43 -28.000 -22.867 11.514 1.00 3.04 O ATOM 0 H GLY A 43 -24.362 -23.718 10.221 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -25.996 -24.560 11.727 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.617 -23.284 12.868 1.00 3.14 H new ATOM 654 N ARG A 44 -26.451 -21.673 10.400 1.00 4.12 N ATOM 655 CA ARG A 44 -27.427 -20.811 9.736 1.00 32.44 C ATOM 656 C ARG A 44 -27.537 -21.208 8.261 1.00 64.22 C ATOM 657 O ARG A 44 -27.053 -22.270 7.863 1.00 52.23 O ATOM 658 CB ARG A 44 -26.993 -19.341 9.866 1.00 0.23 C ATOM 659 CG ARG A 44 -26.638 -18.914 11.290 1.00 25.34 C ATOM 660 CD ARG A 44 -26.095 -17.489 11.331 1.00 30.41 C ATOM 661 NE ARG A 44 -25.498 -17.161 12.628 1.00 65.32 N ATOM 662 CZ ARG A 44 -24.577 -16.212 12.807 1.00 41.11 C ATOM 663 NH1 ARG A 44 -24.208 -15.435 11.796 1.00 33.33 N ATOM 664 NH2 ARG A 44 -24.038 -16.034 14.006 1.00 23.54 N ATOM 0 H ARG A 44 -25.479 -21.454 10.180 1.00 4.12 H new ATOM 0 HA ARG A 44 -28.403 -20.930 10.207 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -26.130 -19.171 9.222 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -27.796 -18.703 9.497 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -27.523 -18.985 11.923 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -25.896 -19.598 11.701 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -25.348 -17.364 10.547 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -26.902 -16.788 11.117 1.00 30.41 H new ATOM 0 HE ARG A 44 -25.805 -17.690 13.444 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -24.629 -15.561 10.876 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -23.504 -14.711 11.940 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -24.328 -16.622 14.788 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -23.334 -15.310 14.146 1.00 23.54 H new ATOM 678 N SER A 45 -28.178 -20.368 7.456 1.00 20.53 N ATOM 679 CA SER A 45 -28.242 -20.577 6.010 1.00 5.15 C ATOM 680 C SER A 45 -28.040 -19.255 5.280 1.00 72.32 C ATOM 681 O SER A 45 -28.665 -18.244 5.611 1.00 4.10 O ATOM 682 CB SER A 45 -29.575 -21.222 5.618 1.00 43.33 C ATOM 683 OG SER A 45 -29.696 -22.518 6.188 1.00 24.12 O ATOM 0 H SER A 45 -28.663 -19.532 7.780 1.00 20.53 H new ATOM 0 HA SER A 45 -27.442 -21.257 5.717 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.400 -20.594 5.953 1.00 43.33 H new ATOM 0 HB3 SER A 45 -29.646 -21.289 4.532 1.00 43.33 H new ATOM 0 HG SER A 45 -30.555 -22.911 5.927 1.00 24.12 H new ATOM 689 N LEU A 46 -27.150 -19.277 4.297 1.00 30.11 N ATOM 690 CA LEU A 46 -26.763 -18.077 3.574 1.00 41.30 C ATOM 691 C LEU A 46 -27.776 -17.704 2.495 1.00 52.25 C ATOM 692 O LEU A 46 -28.264 -18.566 1.754 1.00 65.25 O ATOM 693 CB LEU A 46 -25.385 -18.265 2.933 1.00 31.30 C ATOM 694 CG LEU A 46 -24.186 -17.973 3.843 1.00 40.51 C ATOM 695 CD1 LEU A 46 -22.888 -18.316 3.132 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.176 -16.508 4.284 1.00 11.43 C ATOM 0 H LEU A 46 -26.679 -20.124 3.981 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.728 -17.264 4.299 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.307 -19.292 2.577 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.320 -17.619 2.058 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.277 -18.596 4.733 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.045 -18.104 3.790 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -22.886 -19.374 2.869 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -22.800 -17.717 2.226 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.316 -16.328 4.928 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -24.113 -15.864 3.407 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -25.092 -16.287 4.832 1.00 11.43 H new ATOM 708 N PRO A 47 -28.118 -16.407 2.423 1.00 40.22 N ATOM 709 CA PRO A 47 -28.887 -15.834 1.313 1.00 35.22 C ATOM 710 C PRO A 47 -28.338 -16.247 -0.062 1.00 3.22 C ATOM 711 O PRO A 47 -27.114 -16.285 -0.280 1.00 43.43 O ATOM 712 CB PRO A 47 -28.726 -14.321 1.512 1.00 55.23 C ATOM 713 CG PRO A 47 -28.470 -14.138 2.973 1.00 33.22 C ATOM 714 CD PRO A 47 -27.811 -15.406 3.465 1.00 72.34 C ATOM 0 HA PRO A 47 -29.922 -16.177 1.322 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -27.900 -13.932 0.917 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -29.623 -13.786 1.200 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.827 -13.276 3.147 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -29.402 -13.954 3.508 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.736 -15.274 3.585 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -28.205 -15.708 4.435 1.00 72.34 H new ATOM 722 N ALA A 48 -29.250 -16.550 -0.988 1.00 24.10 N ATOM 723 CA ALA A 48 -28.873 -16.923 -2.347 1.00 45.31 C ATOM 724 C ALA A 48 -27.943 -15.868 -2.942 1.00 10.30 C ATOM 725 O ALA A 48 -28.233 -14.671 -2.892 1.00 50.42 O ATOM 726 CB ALA A 48 -30.110 -17.111 -3.222 1.00 71.43 C ATOM 0 H ALA A 48 -30.256 -16.543 -0.818 1.00 24.10 H new ATOM 0 HA ALA A 48 -28.342 -17.874 -2.311 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -29.804 -17.389 -4.230 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -30.736 -17.899 -2.803 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -30.675 -16.180 -3.258 1.00 71.43 H new ATOM 732 N GLY A 49 -26.828 -16.325 -3.497 1.00 61.20 N ATOM 733 CA GLY A 49 -25.806 -15.427 -3.992 1.00 60.31 C ATOM 734 C GLY A 49 -24.519 -15.585 -3.211 1.00 71.01 C ATOM 735 O GLY A 49 -23.425 -15.490 -3.777 1.00 13.20 O ATOM 0 H GLY A 49 -26.613 -17.315 -3.613 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -25.622 -15.627 -5.048 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.156 -14.397 -3.919 1.00 60.31 H new ATOM 739 N TRP A 50 -24.649 -15.848 -1.907 1.00 52.24 N ATOM 740 CA TRP A 50 -23.483 -16.079 -1.054 1.00 31.12 C ATOM 741 C TRP A 50 -22.929 -17.480 -1.299 1.00 32.34 C ATOM 742 O TRP A 50 -23.679 -18.398 -1.650 1.00 34.24 O ATOM 743 CB TRP A 50 -23.848 -15.912 0.431 1.00 51.44 C ATOM 744 CG TRP A 50 -24.163 -14.499 0.829 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.279 -13.778 0.507 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.349 -13.636 1.635 1.00 52.50 C ATOM 747 NE1 TRP A 50 -25.207 -12.523 1.061 1.00 1.04 N ATOM 748 CE2 TRP A 50 -24.032 -12.411 1.755 1.00 0.44 C ATOM 749 CE3 TRP A 50 -22.107 -13.778 2.264 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -23.519 -11.339 2.479 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -21.599 -12.712 2.984 1.00 43.03 C ATOM 752 CH2 TRP A 50 -22.304 -11.506 3.085 1.00 53.43 C ATOM 0 H TRP A 50 -25.545 -15.906 -1.423 1.00 52.24 H new ATOM 0 HA TRP A 50 -22.722 -15.340 -1.306 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -24.709 -16.542 0.656 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.020 -16.274 1.041 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.098 -14.142 -0.095 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -25.914 -11.793 0.970 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -21.555 -14.703 2.189 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -24.061 -10.408 2.560 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -20.643 -12.811 3.476 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -21.880 -10.691 3.653 1.00 53.43 H new ATOM 763 N GLU A 51 -21.620 -17.641 -1.133 1.00 31.52 N ATOM 764 CA GLU A 51 -20.981 -18.944 -1.277 1.00 65.54 C ATOM 765 C GLU A 51 -20.074 -19.215 -0.085 1.00 44.41 C ATOM 766 O GLU A 51 -19.541 -18.277 0.533 1.00 23.22 O ATOM 767 CB GLU A 51 -20.171 -19.030 -2.579 1.00 21.21 C ATOM 768 CG GLU A 51 -18.915 -18.172 -2.576 1.00 31.04 C ATOM 769 CD GLU A 51 -18.143 -18.242 -3.886 1.00 61.44 C ATOM 770 OE1 GLU A 51 -18.643 -17.729 -4.908 1.00 2.31 O ATOM 771 OE2 GLU A 51 -17.027 -18.809 -3.900 1.00 74.23 O ATOM 0 H GLU A 51 -20.980 -16.883 -0.898 1.00 31.52 H new ATOM 0 HA GLU A 51 -21.766 -19.699 -1.316 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -19.890 -20.069 -2.754 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -20.805 -18.727 -3.412 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.190 -17.136 -2.378 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.266 -18.491 -1.761 1.00 31.04 H new ATOM 778 N THR A 52 -19.907 -20.498 0.208 1.00 32.54 N ATOM 779 CA THR A 52 -19.105 -20.973 1.329 1.00 63.35 C ATOM 780 C THR A 52 -17.823 -21.638 0.826 1.00 21.15 C ATOM 781 O THR A 52 -17.738 -22.031 -0.342 1.00 10.23 O ATOM 782 CB THR A 52 -19.906 -21.989 2.175 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.494 -22.975 1.314 1.00 14.24 O ATOM 784 CG2 THR A 52 -21.002 -21.302 2.983 1.00 41.04 C ATOM 0 H THR A 52 -20.331 -21.250 -0.335 1.00 32.54 H new ATOM 0 HA THR A 52 -18.847 -20.113 1.947 1.00 63.35 H new ATOM 0 HB THR A 52 -19.217 -22.464 2.873 1.00 43.32 H new ATOM 0 HG1 THR A 52 -21.000 -23.619 1.852 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.545 -22.046 3.566 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.554 -20.571 3.656 1.00 41.04 H new ATOM 0 HG23 THR A 52 -21.691 -20.798 2.306 1.00 41.04 H new ATOM 792 N VAL A 53 -16.842 -21.769 1.717 1.00 23.41 N ATOM 793 CA VAL A 53 -15.529 -22.336 1.391 1.00 22.34 C ATOM 794 C VAL A 53 -14.770 -22.665 2.676 1.00 44.25 C ATOM 795 O VAL A 53 -15.110 -22.167 3.759 1.00 74.21 O ATOM 796 CB VAL A 53 -14.653 -21.387 0.508 1.00 51.30 C ATOM 797 CG1 VAL A 53 -14.778 -21.744 -0.974 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.020 -19.920 0.735 1.00 31.43 C ATOM 0 H VAL A 53 -16.933 -21.484 2.692 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.717 -23.240 0.811 1.00 22.34 H new ATOM 0 HB VAL A 53 -13.615 -21.528 0.810 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -14.159 -21.069 -1.564 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -14.446 -22.770 -1.130 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -15.818 -21.648 -1.285 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -14.393 -19.287 0.107 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.068 -19.763 0.478 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -14.861 -19.663 1.782 1.00 31.43 H new ATOM 808 N GLY A 54 -13.742 -23.499 2.544 1.00 3.04 N ATOM 809 CA GLY A 54 -12.954 -23.909 3.684 1.00 22.23 C ATOM 810 C GLY A 54 -13.558 -25.095 4.404 1.00 33.01 C ATOM 811 O GLY A 54 -14.512 -25.713 3.915 1.00 72.20 O ATOM 0 H GLY A 54 -13.442 -23.900 1.655 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.946 -24.162 3.354 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.862 -23.074 4.378 1.00 22.23 H new ATOM 815 N GLU A 55 -12.967 -25.440 5.538 1.00 4.43 N ATOM 816 CA GLU A 55 -13.501 -26.443 6.434 1.00 31.03 C ATOM 817 C GLU A 55 -14.013 -25.738 7.689 1.00 24.14 C ATOM 818 O GLU A 55 -13.416 -24.748 8.117 1.00 23.13 O ATOM 819 CB GLU A 55 -12.401 -27.442 6.798 1.00 24.22 C ATOM 820 CG GLU A 55 -11.798 -28.171 5.601 1.00 31.31 C ATOM 821 CD GLU A 55 -10.602 -29.032 5.981 1.00 15.13 C ATOM 822 OE1 GLU A 55 -9.622 -28.480 6.523 1.00 72.41 O ATOM 823 OE2 GLU A 55 -10.632 -30.258 5.732 1.00 54.04 O ATOM 0 H GLU A 55 -12.094 -25.024 5.862 1.00 4.43 H new ATOM 0 HA GLU A 55 -14.317 -26.986 5.957 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -11.607 -26.914 7.326 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -12.809 -28.179 7.490 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -12.561 -28.799 5.141 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -11.492 -27.441 4.852 1.00 31.31 H new ATOM 830 N PRO A 56 -15.117 -26.212 8.295 1.00 15.13 N ATOM 831 CA PRO A 56 -15.696 -25.549 9.463 1.00 1.52 C ATOM 832 C PRO A 56 -14.745 -25.624 10.657 1.00 72.40 C ATOM 833 O PRO A 56 -14.438 -26.708 11.158 1.00 53.12 O ATOM 834 CB PRO A 56 -16.997 -26.322 9.714 1.00 31.21 C ATOM 835 CG PRO A 56 -16.761 -27.664 9.110 1.00 3.01 C ATOM 836 CD PRO A 56 -15.872 -27.427 7.920 1.00 64.45 C ATOM 0 HA PRO A 56 -15.876 -24.485 9.308 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -17.212 -26.400 10.780 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.849 -25.824 9.252 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -16.287 -28.337 9.825 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -17.700 -28.129 8.810 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -15.209 -28.273 7.739 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -16.451 -27.275 7.009 1.00 64.45 H new ATOM 844 N ALA A 57 -14.268 -24.468 11.096 1.00 33.55 N ATOM 845 CA ALA A 57 -13.241 -24.395 12.138 1.00 55.44 C ATOM 846 C ALA A 57 -13.539 -23.244 13.085 1.00 31.23 C ATOM 847 O ALA A 57 -14.393 -22.415 12.794 1.00 52.10 O ATOM 848 CB ALA A 57 -11.859 -24.223 11.508 1.00 52.45 C ATOM 0 H ALA A 57 -14.575 -23.560 10.747 1.00 33.55 H new ATOM 0 HA ALA A 57 -13.249 -25.325 12.706 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.105 -24.170 12.293 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.647 -25.072 10.858 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.838 -23.304 10.922 1.00 52.45 H new ATOM 854 N THR A 58 -12.834 -23.180 14.208 1.00 61.34 N ATOM 855 CA THR A 58 -13.066 -22.113 15.171 1.00 41.54 C ATOM 856 C THR A 58 -12.819 -20.745 14.526 1.00 53.23 C ATOM 857 O THR A 58 -12.026 -20.627 13.586 1.00 72.34 O ATOM 858 CB THR A 58 -12.191 -22.267 16.436 1.00 32.00 C ATOM 859 OG1 THR A 58 -12.504 -21.229 17.374 1.00 12.31 O ATOM 860 CG2 THR A 58 -10.704 -22.220 16.106 1.00 4.31 C ATOM 0 H THR A 58 -12.107 -23.845 14.471 1.00 61.34 H new ATOM 0 HA THR A 58 -14.108 -22.184 15.481 1.00 41.54 H new ATOM 0 HB THR A 58 -12.410 -23.242 16.870 1.00 32.00 H new ATOM 0 HG1 THR A 58 -11.948 -21.333 18.174 1.00 12.31 H new ATOM 0 HG21 THR A 58 -10.124 -22.332 17.022 1.00 4.31 H new ATOM 0 HG22 THR A 58 -10.458 -23.030 15.420 1.00 4.31 H new ATOM 0 HG23 THR A 58 -10.465 -21.264 15.640 1.00 4.31 H new ATOM 868 N LYS A 59 -13.509 -19.727 15.034 1.00 20.01 N ATOM 869 CA LYS A 59 -13.431 -18.365 14.497 1.00 44.32 C ATOM 870 C LYS A 59 -11.981 -17.939 14.263 1.00 75.31 C ATOM 871 O LYS A 59 -11.659 -17.328 13.238 1.00 55.41 O ATOM 872 CB LYS A 59 -14.130 -17.398 15.467 1.00 22.43 C ATOM 873 CG LYS A 59 -14.120 -15.933 15.035 1.00 75.31 C ATOM 874 CD LYS A 59 -14.831 -15.717 13.701 1.00 22.03 C ATOM 875 CE LYS A 59 -15.078 -14.236 13.427 1.00 60.14 C ATOM 876 NZ LYS A 59 -13.820 -13.440 13.432 1.00 44.44 N ATOM 0 H LYS A 59 -14.139 -19.820 15.830 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.935 -18.340 13.531 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -15.165 -17.717 15.592 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -13.651 -17.477 16.443 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -14.601 -15.327 15.803 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -13.089 -15.587 14.955 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -14.231 -16.141 12.896 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -15.782 -16.250 13.705 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -15.571 -14.125 12.461 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -15.759 -13.839 14.180 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -14.029 -12.459 13.158 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -13.405 -13.453 14.386 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -13.146 -13.852 12.756 1.00 44.44 H new ATOM 890 N GLN A 60 -11.109 -18.295 15.201 1.00 12.52 N ATOM 891 CA GLN A 60 -9.693 -17.940 15.122 1.00 60.11 C ATOM 892 C GLN A 60 -9.038 -18.577 13.893 1.00 73.42 C ATOM 893 O GLN A 60 -8.288 -17.925 13.169 1.00 12.21 O ATOM 894 CB GLN A 60 -8.963 -18.366 16.403 1.00 71.20 C ATOM 895 CG GLN A 60 -9.575 -17.779 17.676 1.00 21.32 C ATOM 896 CD GLN A 60 -8.797 -18.114 18.940 1.00 4.32 C ATOM 897 OE1 GLN A 60 -8.137 -19.263 18.957 1.00 72.30 O flip ATOM 898 NE2 GLN A 60 -8.792 -17.343 19.901 1.00 42.31 N flip ATOM 0 H GLN A 60 -11.359 -18.833 16.031 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.618 -16.857 15.022 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -8.972 -19.454 16.473 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -7.919 -18.060 16.336 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -9.635 -16.695 17.573 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -10.596 -18.146 17.780 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -9.311 -16.466 19.854 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -8.269 -17.581 20.743 1.00 42.31 H new ATOM 907 N GLN A 61 -9.354 -19.846 13.649 1.00 11.51 N ATOM 908 CA GLN A 61 -8.782 -20.584 12.520 1.00 25.23 C ATOM 909 C GLN A 61 -9.378 -20.112 11.200 1.00 25.12 C ATOM 910 O GLN A 61 -8.697 -20.097 10.179 1.00 72.45 O ATOM 911 CB GLN A 61 -9.004 -22.090 12.691 1.00 32.13 C ATOM 912 CG GLN A 61 -8.097 -22.721 13.737 1.00 4.10 C ATOM 913 CD GLN A 61 -8.369 -24.201 13.934 1.00 71.32 C ATOM 914 OE1 GLN A 61 -9.502 -24.658 13.802 1.00 3.32 O ATOM 915 NE2 GLN A 61 -7.328 -24.959 14.230 1.00 15.31 N ATOM 0 H GLN A 61 -10.004 -20.388 14.218 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.710 -20.388 12.502 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -10.043 -22.267 12.968 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -8.841 -22.585 11.734 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -7.057 -22.583 13.440 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -8.229 -22.202 14.687 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -6.404 -24.539 14.331 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -7.449 -25.964 14.358 1.00 15.31 H new ATOM 924 N CYS A 62 -10.644 -19.719 11.230 1.00 12.43 N ATOM 925 CA CYS A 62 -11.334 -19.255 10.030 1.00 63.15 C ATOM 926 C CYS A 62 -10.765 -17.916 9.559 1.00 45.14 C ATOM 927 O CYS A 62 -10.495 -17.734 8.370 1.00 24.33 O ATOM 928 CB CYS A 62 -12.836 -19.151 10.295 1.00 43.44 C ATOM 929 SG CYS A 62 -13.598 -20.723 10.741 1.00 5.43 S ATOM 0 H CYS A 62 -11.217 -19.712 12.074 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.174 -19.981 9.233 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -13.007 -18.433 11.097 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -13.328 -18.757 9.405 1.00 43.44 H new ATOM 0 HG CYS A 62 -13.574 -20.866 12.033 1.00 5.43 H new ATOM 935 N LEU A 63 -10.574 -16.980 10.492 1.00 32.10 N ATOM 936 CA LEU A 63 -9.980 -15.689 10.148 1.00 54.21 C ATOM 937 C LEU A 63 -8.513 -15.875 9.760 1.00 45.12 C ATOM 938 O LEU A 63 -8.015 -15.207 8.854 1.00 0.30 O ATOM 939 CB LEU A 63 -10.150 -14.667 11.294 1.00 51.43 C ATOM 940 CG LEU A 63 -9.430 -14.976 12.624 1.00 12.23 C ATOM 941 CD1 LEU A 63 -7.973 -14.504 12.595 1.00 32.23 C ATOM 942 CD2 LEU A 63 -10.171 -14.342 13.795 1.00 43.32 C ATOM 0 H LEU A 63 -10.818 -17.090 11.476 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.508 -15.280 9.286 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.801 -13.698 10.938 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -11.215 -14.566 11.502 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.428 -16.058 12.755 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.496 -14.737 13.547 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.442 -15.011 11.789 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -7.943 -13.427 12.428 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.648 -14.571 14.723 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -10.211 -13.261 13.658 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -11.185 -14.739 13.842 1.00 43.32 H new ATOM 954 N GLN A 64 -7.838 -16.802 10.444 1.00 23.35 N ATOM 955 CA GLN A 64 -6.449 -17.142 10.136 1.00 61.05 C ATOM 956 C GLN A 64 -6.362 -17.801 8.761 1.00 42.03 C ATOM 957 O GLN A 64 -5.377 -17.655 8.035 1.00 43.03 O ATOM 958 CB GLN A 64 -5.872 -18.072 11.215 1.00 61.12 C ATOM 959 CG GLN A 64 -4.406 -18.434 11.002 1.00 33.54 C ATOM 960 CD GLN A 64 -3.850 -19.290 12.127 1.00 74.01 C ATOM 961 OE1 GLN A 64 -3.915 -20.521 12.083 1.00 25.14 O ATOM 962 NE2 GLN A 64 -3.294 -18.647 13.143 1.00 60.21 N ATOM 0 H GLN A 64 -8.235 -17.333 11.219 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.859 -16.225 10.122 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -5.980 -17.593 12.188 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.462 -18.988 11.244 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.300 -18.967 10.057 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.817 -17.520 10.920 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -3.259 -17.628 13.144 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -2.901 -19.171 13.925 1.00 60.21 H new ATOM 971 N ARG A 65 -7.419 -18.514 8.409 1.00 40.34 N ATOM 972 CA ARG A 65 -7.480 -19.248 7.154 1.00 13.52 C ATOM 973 C ARG A 65 -7.468 -18.279 5.973 1.00 14.24 C ATOM 974 O ARG A 65 -6.675 -18.424 5.044 1.00 44.41 O ATOM 975 CB ARG A 65 -8.752 -20.115 7.130 1.00 2.22 C ATOM 976 CG ARG A 65 -8.691 -21.307 6.185 1.00 23.32 C ATOM 977 CD ARG A 65 -9.908 -22.213 6.358 1.00 54.45 C ATOM 978 NE ARG A 65 -9.718 -23.519 5.725 1.00 65.22 N ATOM 979 CZ ARG A 65 -9.646 -24.674 6.393 1.00 14.34 C ATOM 980 NH1 ARG A 65 -9.758 -24.695 7.716 1.00 74.43 N ATOM 981 NH2 ARG A 65 -9.466 -25.800 5.729 1.00 73.25 N ATOM 0 H ARG A 65 -8.258 -18.601 8.983 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.607 -19.895 7.071 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.947 -20.478 8.139 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.598 -19.488 6.848 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.640 -20.955 5.155 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.781 -21.877 6.373 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -10.108 -22.352 7.421 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -10.785 -21.727 5.929 1.00 54.45 H new ATOM 0 HE ARG A 65 -9.635 -23.549 4.709 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -9.900 -23.825 8.230 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -9.702 -25.581 8.219 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -9.383 -25.785 4.713 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -9.410 -26.685 6.232 1.00 73.25 H new ATOM 995 N ILE A 66 -8.336 -17.274 6.032 1.00 5.32 N ATOM 996 CA ILE A 66 -8.473 -16.312 4.940 1.00 74.32 C ATOM 997 C ILE A 66 -7.253 -15.395 4.832 1.00 34.13 C ATOM 998 O ILE A 66 -6.770 -15.131 3.725 1.00 70.50 O ATOM 999 CB ILE A 66 -9.763 -15.464 5.074 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.835 -14.768 6.442 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.992 -16.341 4.859 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -11.037 -13.858 6.602 1.00 42.21 C ATOM 0 H ILE A 66 -8.956 -17.103 6.824 1.00 5.32 H new ATOM 0 HA ILE A 66 -8.543 -16.898 4.024 1.00 74.32 H new ATOM 0 HB ILE A 66 -9.740 -14.690 4.307 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.858 -15.526 7.225 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.927 -14.184 6.591 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.893 -15.735 4.955 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -10.955 -16.781 3.862 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -11.007 -17.135 5.605 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -11.019 -13.403 7.592 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -11.005 -13.077 5.843 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.952 -14.440 6.486 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.740 -14.928 5.975 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.593 -14.020 5.977 1.00 71.01 C ATOM 1016 C GLU A 67 -4.376 -14.687 5.335 1.00 51.43 C ATOM 1017 O GLU A 67 -3.767 -14.126 4.430 1.00 55.34 O ATOM 1018 CB GLU A 67 -5.246 -13.550 7.401 1.00 61.10 C ATOM 1019 CG GLU A 67 -4.953 -14.690 8.367 1.00 14.42 C ATOM 1020 CD GLU A 67 -4.352 -14.239 9.691 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -4.837 -13.251 10.276 1.00 24.22 O ATOM 1022 OE2 GLU A 67 -3.387 -14.885 10.154 1.00 43.23 O ATOM 0 H GLU A 67 -7.098 -15.162 6.901 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.869 -13.144 5.390 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -4.378 -12.892 7.356 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -6.074 -12.959 7.791 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -5.878 -15.232 8.565 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -4.269 -15.391 7.889 1.00 14.42 H new ATOM 1029 N GLN A 68 -4.060 -15.910 5.765 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.843 -16.596 5.317 1.00 35.25 C ATOM 1031 C GLN A 68 -2.977 -17.119 3.881 1.00 3.20 C ATOM 1032 O GLN A 68 -2.062 -17.762 3.359 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.492 -17.750 6.269 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.262 -17.311 7.714 1.00 72.43 C ATOM 1035 CD GLN A 68 -1.730 -18.430 8.597 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -1.985 -19.610 8.356 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -0.996 -18.060 9.636 1.00 13.54 N ATOM 0 H GLN A 68 -4.627 -16.446 6.421 1.00 2.11 H new ATOM 0 HA GLN A 68 -2.036 -15.864 5.330 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.297 -18.485 6.246 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.595 -18.249 5.904 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -1.558 -16.479 7.728 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -3.200 -16.942 8.130 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -0.807 -17.071 9.801 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -0.619 -18.764 10.271 1.00 13.54 H new ATOM 1046 N LEU A 69 -4.119 -16.850 3.256 1.00 70.13 N ATOM 1047 CA LEU A 69 -4.362 -17.263 1.870 1.00 22.31 C ATOM 1048 C LEU A 69 -4.238 -16.081 0.911 1.00 33.43 C ATOM 1049 O LEU A 69 -3.348 -16.038 0.061 1.00 63.24 O ATOM 1050 CB LEU A 69 -5.754 -17.906 1.716 1.00 23.42 C ATOM 1051 CG LEU A 69 -5.888 -19.344 2.246 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -7.325 -19.846 2.103 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -4.927 -20.279 1.517 1.00 42.22 C ATOM 0 H LEU A 69 -4.895 -16.347 3.685 1.00 70.13 H new ATOM 0 HA LEU A 69 -3.602 -18.002 1.618 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.482 -17.279 2.231 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -6.021 -17.902 0.659 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.630 -19.337 3.305 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.394 -20.865 2.485 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -7.994 -19.200 2.671 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -7.612 -19.832 1.052 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -5.038 -21.291 1.907 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -5.153 -20.274 0.451 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -3.902 -19.941 1.672 1.00 42.22 H new ATOM 1065 N TRP A 70 -5.158 -15.137 1.055 1.00 4.00 N ATOM 1066 CA TRP A 70 -5.269 -14.005 0.139 1.00 33.32 C ATOM 1067 C TRP A 70 -4.340 -12.864 0.555 1.00 14.11 C ATOM 1068 O TRP A 70 -3.534 -12.370 -0.237 1.00 5.44 O ATOM 1069 CB TRP A 70 -6.728 -13.514 0.111 1.00 44.12 C ATOM 1070 CG TRP A 70 -7.044 -12.609 -1.038 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -6.787 -11.271 -1.129 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -7.699 -12.978 -2.253 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -7.228 -10.791 -2.336 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -7.796 -11.819 -3.044 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -8.210 -14.181 -2.752 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -8.383 -11.827 -4.305 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -8.795 -14.188 -4.003 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -8.877 -13.016 -4.768 1.00 22.44 C ATOM 0 H TRP A 70 -5.847 -15.132 1.807 1.00 4.00 H new ATOM 0 HA TRP A 70 -4.971 -14.333 -0.857 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -7.391 -14.379 0.072 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -6.942 -12.990 1.042 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -6.308 -10.678 -0.364 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -7.147 -9.826 -2.655 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -8.148 -15.088 -2.169 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -8.447 -10.926 -4.898 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -9.195 -15.110 -4.398 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -9.340 -13.052 -5.743 1.00 22.44 H new ATOM 1089 N THR A 71 -4.484 -12.456 1.806 1.00 54.12 N ATOM 1090 CA THR A 71 -3.830 -11.267 2.341 1.00 14.01 C ATOM 1091 C THR A 71 -2.423 -11.580 2.871 1.00 15.51 C ATOM 1092 O THR A 71 -1.665 -10.668 3.202 1.00 20.13 O ATOM 1093 CB THR A 71 -4.697 -10.650 3.464 1.00 13.44 C ATOM 1094 OG1 THR A 71 -6.087 -10.887 3.186 1.00 21.02 O ATOM 1095 CG2 THR A 71 -4.460 -9.146 3.582 1.00 55.35 C ATOM 0 H THR A 71 -5.064 -12.945 2.488 1.00 54.12 H new ATOM 0 HA THR A 71 -3.723 -10.550 1.527 1.00 14.01 H new ATOM 0 HB THR A 71 -4.416 -11.121 4.406 1.00 13.44 H new ATOM 0 HG1 THR A 71 -6.634 -10.497 3.899 1.00 21.02 H new ATOM 0 HG21 THR A 71 -5.083 -8.741 4.379 1.00 55.35 H new ATOM 0 HG22 THR A 71 -3.411 -8.960 3.811 1.00 55.35 H new ATOM 0 HG23 THR A 71 -4.717 -8.662 2.640 1.00 55.35 H new ATOM 1103 N ASP A 72 -2.109 -12.877 2.972 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.919 -13.385 3.681 1.00 73.31 C ATOM 1105 C ASP A 72 0.350 -12.564 3.435 1.00 64.32 C ATOM 1106 O ASP A 72 1.259 -12.566 4.268 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.653 -14.839 3.293 1.00 14.44 C ATOM 1108 CG ASP A 72 0.063 -14.994 1.960 1.00 72.24 C ATOM 1109 OD1 ASP A 72 -0.495 -14.585 0.922 1.00 33.45 O ATOM 1110 OD2 ASP A 72 1.188 -15.547 1.944 1.00 35.04 O ATOM 0 H ASP A 72 -2.679 -13.616 2.560 1.00 23.54 H new ATOM 0 HA ASP A 72 -1.152 -13.301 4.743 1.00 73.31 H new ATOM 0 HB2 ASP A 72 -0.056 -15.311 4.073 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -1.602 -15.374 3.250 1.00 14.44 H new