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 Set 1.1: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 41 MET CE :methyl -163:sc= -0.127 (180deg=-0.596) USER MOD Single : A 32 ASN : amide:sc= -2.43! K(o=-2.4!,f=-0.099) USER MOD Single : A 33 ASN : amide:sc= -0.357 X(o=-0.36,f=-0.84) 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 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= -0.0185 USER MOD Single : A 59 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.03) USER MOD Single : A 60 GLN : amide:sc= -0.857 K(o=-0.86,f=0) USER MOD Single : A 61 GLN : amide:sc= 0.278 X(o=0.28,f=-0.16) USER MOD Single : A 62 CYS SG : rot 5:sc= -4.82! USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 71 THR OG1 : rot 162:sc= 0.119 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -18.626 -23.707 14.834 1.00 21.21 N ATOM 364 CA LEU A 26 -17.855 -23.822 13.599 1.00 15.43 C ATOM 365 C LEU A 26 -18.273 -22.735 12.616 1.00 11.11 C ATOM 366 O LEU A 26 -19.446 -22.380 12.525 1.00 33.23 O ATOM 367 CB LEU A 26 -18.022 -25.212 12.954 1.00 3.44 C ATOM 368 CG LEU A 26 -17.126 -26.322 13.526 1.00 42.43 C ATOM 369 CD1 LEU A 26 -17.496 -26.637 14.972 1.00 63.11 C ATOM 370 CD2 LEU A 26 -17.200 -27.575 12.653 1.00 21.13 C ATOM 0 HA LEU A 26 -16.802 -23.695 13.851 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -19.062 -25.519 13.060 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.823 -25.123 11.886 1.00 3.44 H new ATOM 0 HG LEU A 26 -16.096 -25.964 13.520 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -16.846 -27.426 15.350 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -17.374 -25.742 15.582 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -18.533 -26.969 15.018 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -16.559 -28.350 13.074 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -18.229 -27.934 12.618 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -16.865 -27.336 11.644 1.00 21.13 H new ATOM 382 N TYR A 27 -17.297 -22.206 11.896 1.00 5.01 N ATOM 383 CA TYR A 27 -17.512 -21.147 10.918 1.00 1.23 C ATOM 384 C TYR A 27 -16.963 -21.567 9.567 1.00 21.45 C ATOM 385 O TYR A 27 -15.986 -22.313 9.497 1.00 35.30 O ATOM 386 CB TYR A 27 -16.792 -19.856 11.352 1.00 52.12 C ATOM 387 CG TYR A 27 -17.421 -19.123 12.522 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.734 -19.781 13.705 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.691 -17.763 12.440 1.00 22.21 C ATOM 390 CE1 TYR A 27 -18.299 -19.111 14.767 1.00 54.23 C ATOM 391 CE2 TYR A 27 -18.255 -17.083 13.497 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.559 -17.763 14.660 1.00 13.21 C ATOM 393 OH TYR A 27 -19.114 -17.096 15.726 1.00 30.44 O ATOM 0 H TYR A 27 -16.324 -22.501 11.973 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.585 -20.965 10.849 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.763 -20.104 11.611 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.752 -19.178 10.499 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -17.530 -20.838 13.793 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.455 -17.229 11.531 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -18.537 -19.640 15.678 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.458 -16.025 13.417 1.00 1.01 H new ATOM 0 HH TYR A 27 -19.235 -16.152 15.494 1.00 30.44 H new ATOM 403 N PHE A 28 -17.597 -21.085 8.505 1.00 71.32 N ATOM 404 CA PHE A 28 -17.048 -21.190 7.159 1.00 10.14 C ATOM 405 C PHE A 28 -16.622 -19.818 6.688 1.00 42.44 C ATOM 406 O PHE A 28 -17.102 -18.795 7.184 1.00 44.14 O ATOM 407 CB PHE A 28 -18.064 -21.763 6.154 1.00 40.34 C ATOM 408 CG PHE A 28 -18.025 -23.261 6.022 1.00 41.12 C ATOM 409 CD1 PHE A 28 -17.065 -23.884 5.246 1.00 65.42 C ATOM 410 CD2 PHE A 28 -18.942 -24.038 6.679 1.00 74.33 C ATOM 411 CE1 PHE A 28 -17.034 -25.260 5.136 1.00 62.14 C ATOM 412 CE2 PHE A 28 -18.913 -25.419 6.574 1.00 21.32 C ATOM 413 CZ PHE A 28 -17.956 -26.026 5.804 1.00 60.33 C ATOM 0 H PHE A 28 -18.500 -20.613 8.552 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.200 -21.873 7.205 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -19.067 -21.462 6.457 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -17.880 -21.319 5.176 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -16.333 -23.289 4.721 1.00 65.42 H new ATOM 0 HD2 PHE A 28 -19.699 -23.567 7.288 1.00 74.33 H new ATOM 0 HE1 PHE A 28 -16.282 -25.735 4.523 1.00 62.14 H new ATOM 0 HE2 PHE A 28 -19.644 -26.017 7.099 1.00 21.32 H new ATOM 0 HZ PHE A 28 -17.927 -27.103 5.723 1.00 60.33 H new ATOM 423 N VAL A 29 -15.725 -19.807 5.734 1.00 31.31 N ATOM 424 CA VAL A 29 -15.362 -18.588 5.048 1.00 3.35 C ATOM 425 C VAL A 29 -16.349 -18.400 3.901 1.00 63.31 C ATOM 426 O VAL A 29 -16.509 -19.290 3.080 1.00 22.10 O ATOM 427 CB VAL A 29 -13.915 -18.665 4.512 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.496 -17.340 3.896 1.00 63.55 C ATOM 429 CG2 VAL A 29 -12.947 -19.083 5.623 1.00 71.30 C ATOM 0 H VAL A 29 -15.227 -20.637 5.411 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.404 -17.742 5.734 1.00 3.35 H new ATOM 0 HB VAL A 29 -13.881 -19.425 3.731 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.474 -17.418 3.526 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.164 -17.095 3.070 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.550 -16.555 4.650 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -11.934 -19.131 5.224 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -12.984 -18.353 6.432 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.233 -20.063 6.005 1.00 71.30 H new ATOM 439 N VAL A 30 -17.028 -17.264 3.849 1.00 64.44 N ATOM 440 CA VAL A 30 -18.126 -17.072 2.900 1.00 74.31 C ATOM 441 C VAL A 30 -17.907 -15.829 2.057 1.00 41.10 C ATOM 442 O VAL A 30 -17.095 -14.974 2.405 1.00 44.12 O ATOM 443 CB VAL A 30 -19.486 -16.950 3.632 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.726 -18.171 4.514 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.560 -15.659 4.446 1.00 64.13 C ATOM 0 H VAL A 30 -16.843 -16.460 4.449 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.145 -17.949 2.253 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.276 -16.910 2.882 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.685 -18.070 5.022 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.734 -19.070 3.897 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -18.930 -18.247 5.255 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.525 -15.601 4.949 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.763 -15.651 5.189 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -19.445 -14.803 3.781 1.00 64.13 H new ATOM 455 N ARG A 31 -18.622 -15.739 0.940 1.00 74.21 N ATOM 456 CA ARG A 31 -18.500 -14.575 0.052 1.00 61.34 C ATOM 457 C ARG A 31 -19.612 -14.544 -0.990 1.00 65.32 C ATOM 458 O ARG A 31 -20.348 -15.515 -1.149 1.00 35.24 O ATOM 459 CB ARG A 31 -17.142 -14.601 -0.667 1.00 41.42 C ATOM 460 CG ARG A 31 -16.927 -15.868 -1.491 1.00 24.13 C ATOM 461 CD ARG A 31 -15.587 -15.879 -2.214 1.00 34.43 C ATOM 462 NE ARG A 31 -15.525 -14.908 -3.312 1.00 52.03 N ATOM 463 CZ ARG A 31 -15.830 -15.204 -4.582 1.00 70.33 C ATOM 464 NH1 ARG A 31 -16.338 -16.391 -4.889 1.00 13.04 N ATOM 465 NH2 ARG A 31 -15.643 -14.312 -5.546 1.00 53.34 N ATOM 0 H ARG A 31 -19.286 -16.446 0.626 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.580 -13.682 0.671 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -17.067 -13.732 -1.321 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.345 -14.515 0.071 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -16.989 -16.737 -0.836 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -17.730 -15.962 -2.222 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -14.792 -15.664 -1.500 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -15.400 -16.878 -2.608 1.00 34.43 H new ATOM 0 HE ARG A 31 -15.233 -13.955 -3.096 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -16.498 -17.082 -4.156 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -16.569 -16.612 -5.858 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -15.264 -13.392 -5.323 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -15.878 -14.546 -6.510 1.00 53.34 H new ATOM 479 N ASN A 32 -19.733 -13.409 -1.680 1.00 2.23 N ATOM 480 CA ASN A 32 -20.559 -13.314 -2.883 1.00 31.43 C ATOM 481 C ASN A 32 -20.286 -12.006 -3.618 1.00 1.13 C ATOM 482 O ASN A 32 -20.123 -10.961 -2.989 1.00 32.34 O ATOM 483 CB ASN A 32 -22.061 -13.404 -2.544 1.00 44.45 C ATOM 484 CG ASN A 32 -22.602 -12.194 -1.783 1.00 22.14 C ATOM 485 OD1 ASN A 32 -23.745 -11.778 -1.996 1.00 21.30 O ATOM 486 ND2 ASN A 32 -21.812 -11.635 -0.873 1.00 21.21 N ATOM 0 H ASN A 32 -19.267 -12.539 -1.424 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.296 -14.155 -3.525 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -22.625 -13.520 -3.469 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.235 -14.301 -1.950 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -22.145 -10.840 -0.328 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -20.872 -12.001 -0.719 1.00 21.21 H new ATOM 493 N ASN A 33 -20.250 -12.084 -4.952 1.00 42.50 N ATOM 494 CA ASN A 33 -20.138 -10.913 -5.846 1.00 1.24 C ATOM 495 C ASN A 33 -19.058 -9.900 -5.402 1.00 14.24 C ATOM 496 O ASN A 33 -19.001 -8.783 -5.912 1.00 32.20 O ATOM 497 CB ASN A 33 -21.512 -10.219 -5.939 1.00 73.12 C ATOM 498 CG ASN A 33 -21.579 -9.141 -7.014 1.00 2.33 C ATOM 499 OD1 ASN A 33 -20.905 -9.220 -8.041 1.00 42.53 O ATOM 500 ND2 ASN A 33 -22.399 -8.125 -6.784 1.00 65.15 N ATOM 0 H ASN A 33 -20.298 -12.971 -5.454 1.00 42.50 H new ATOM 0 HA ASN A 33 -19.823 -11.280 -6.823 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -22.276 -10.970 -6.141 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -21.751 -9.773 -4.973 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -22.487 -7.375 -7.470 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -22.942 -8.093 -5.921 1.00 65.15 H new ATOM 507 N GLU A 34 -18.186 -10.292 -4.472 1.00 12.12 N ATOM 508 CA GLU A 34 -17.228 -9.354 -3.869 1.00 15.25 C ATOM 509 C GLU A 34 -15.783 -9.672 -4.263 1.00 55.43 C ATOM 510 O GLU A 34 -14.899 -8.821 -4.146 1.00 11.43 O ATOM 511 CB GLU A 34 -17.379 -9.381 -2.342 1.00 31.40 C ATOM 512 CG GLU A 34 -17.207 -10.767 -1.731 1.00 45.21 C ATOM 513 CD GLU A 34 -17.652 -10.824 -0.278 1.00 55.45 C ATOM 514 OE1 GLU A 34 -16.826 -10.557 0.620 1.00 70.25 O ATOM 515 OE2 GLU A 34 -18.842 -11.125 -0.032 1.00 52.32 O ATOM 0 H GLU A 34 -18.120 -11.247 -4.119 1.00 12.12 H new ATOM 0 HA GLU A 34 -17.452 -8.357 -4.247 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.645 -8.706 -1.902 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -18.364 -8.997 -2.077 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -17.780 -11.490 -2.311 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -16.160 -11.063 -1.799 1.00 45.21 H new ATOM 522 N GLY A 35 -15.541 -10.906 -4.695 1.00 13.30 N ATOM 523 CA GLY A 35 -14.190 -11.336 -5.046 1.00 3.53 C ATOM 524 C GLY A 35 -13.309 -11.603 -3.830 1.00 21.20 C ATOM 525 O GLY A 35 -12.344 -12.360 -3.913 1.00 11.05 O ATOM 0 H GLY A 35 -16.258 -11.623 -4.810 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -14.249 -12.242 -5.649 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -13.722 -10.571 -5.665 1.00 3.53 H new ATOM 529 N GLN A 36 -13.661 -11.004 -2.698 1.00 72.42 N ATOM 530 CA GLN A 36 -12.921 -11.174 -1.450 1.00 74.31 C ATOM 531 C GLN A 36 -13.672 -12.124 -0.518 1.00 21.04 C ATOM 532 O GLN A 36 -14.778 -12.564 -0.840 1.00 51.11 O ATOM 533 CB GLN A 36 -12.677 -9.803 -0.797 1.00 41.20 C ATOM 534 CG GLN A 36 -13.936 -8.955 -0.622 1.00 14.33 C ATOM 535 CD GLN A 36 -13.631 -7.468 -0.516 1.00 24.11 C ATOM 536 OE1 GLN A 36 -13.414 -6.931 0.571 1.00 61.54 O ATOM 537 NE2 GLN A 36 -13.607 -6.791 -1.656 1.00 51.11 N ATOM 0 H GLN A 36 -14.468 -10.386 -2.618 1.00 72.42 H new ATOM 0 HA GLN A 36 -11.949 -11.621 -1.659 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -12.218 -9.956 0.180 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -11.961 -9.248 -1.403 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -14.604 -9.126 -1.466 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -14.465 -9.278 0.274 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -13.792 -7.270 -2.537 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -13.404 -5.791 -1.651 1.00 51.11 H new ATOM 546 N TYR A 37 -13.060 -12.473 0.608 1.00 44.03 N ATOM 547 CA TYR A 37 -13.632 -13.466 1.521 1.00 31.33 C ATOM 548 C TYR A 37 -14.151 -12.839 2.816 1.00 72.14 C ATOM 549 O TYR A 37 -13.748 -11.743 3.205 1.00 73.10 O ATOM 550 CB TYR A 37 -12.597 -14.551 1.841 1.00 65.43 C ATOM 551 CG TYR A 37 -12.543 -15.674 0.818 1.00 23.52 C ATOM 552 CD1 TYR A 37 -13.579 -16.598 0.736 1.00 60.30 C ATOM 553 CD2 TYR A 37 -11.465 -15.820 -0.050 1.00 24.31 C ATOM 554 CE1 TYR A 37 -13.546 -17.632 -0.177 1.00 72.34 C ATOM 555 CE2 TYR A 37 -11.425 -16.856 -0.969 1.00 24.44 C ATOM 556 CZ TYR A 37 -12.470 -17.759 -1.027 1.00 11.32 C ATOM 557 OH TYR A 37 -12.435 -18.794 -1.936 1.00 0.35 O ATOM 0 H TYR A 37 -12.168 -12.085 0.914 1.00 44.03 H new ATOM 0 HA TYR A 37 -14.486 -13.913 1.013 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.612 -14.090 1.911 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.821 -14.975 2.820 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -14.426 -16.504 1.400 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -10.648 -15.115 -0.007 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -14.361 -18.339 -0.225 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -10.582 -16.958 -1.636 1.00 24.44 H new ATOM 0 HH TYR A 37 -11.609 -18.741 -2.461 1.00 0.35 H new ATOM 567 N SER A 38 -15.059 -13.562 3.462 1.00 71.15 N ATOM 568 CA SER A 38 -15.642 -13.181 4.744 1.00 73.51 C ATOM 569 C SER A 38 -15.814 -14.439 5.596 1.00 12.10 C ATOM 570 O SER A 38 -15.440 -15.520 5.161 1.00 11.10 O ATOM 571 CB SER A 38 -16.999 -12.493 4.530 1.00 52.44 C ATOM 572 OG SER A 38 -16.882 -11.388 3.652 1.00 71.45 O ATOM 0 H SER A 38 -15.418 -14.447 3.103 1.00 71.15 H new ATOM 0 HA SER A 38 -14.983 -12.478 5.253 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.713 -13.210 4.123 1.00 52.44 H new ATOM 0 HB3 SER A 38 -17.395 -12.158 5.489 1.00 52.44 H new ATOM 0 HG SER A 38 -17.761 -10.970 3.533 1.00 71.45 H new ATOM 578 N VAL A 39 -16.355 -14.311 6.808 1.00 63.03 N ATOM 579 CA VAL A 39 -16.605 -15.481 7.661 1.00 5.30 C ATOM 580 C VAL A 39 -18.052 -15.509 8.157 1.00 14.12 C ATOM 581 O VAL A 39 -18.692 -14.462 8.296 1.00 3.12 O ATOM 582 CB VAL A 39 -15.639 -15.536 8.870 1.00 35.10 C ATOM 583 CG1 VAL A 39 -14.205 -15.795 8.398 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.727 -14.248 9.687 1.00 24.42 C ATOM 0 H VAL A 39 -16.628 -13.419 7.221 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.425 -16.359 7.041 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.936 -16.363 9.516 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.539 -15.831 9.260 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -14.163 -16.746 7.867 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.891 -14.993 7.730 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -15.041 -14.306 10.532 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -15.458 -13.399 9.058 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.745 -14.119 10.054 1.00 24.42 H new ATOM 594 N TRP A 40 -18.553 -16.713 8.425 1.00 31.10 N ATOM 595 CA TRP A 40 -19.949 -16.913 8.803 1.00 74.31 C ATOM 596 C TRP A 40 -20.089 -18.169 9.658 1.00 25.31 C ATOM 597 O TRP A 40 -19.354 -19.140 9.466 1.00 1.51 O ATOM 598 CB TRP A 40 -20.793 -17.041 7.530 1.00 25.04 C ATOM 599 CG TRP A 40 -22.259 -17.264 7.759 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.926 -18.456 7.717 1.00 73.50 C ATOM 601 CD2 TRP A 40 -23.241 -16.266 8.046 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.262 -18.257 7.958 1.00 4.55 N ATOM 603 CE2 TRP A 40 -24.480 -16.921 8.168 1.00 73.33 C ATOM 604 CE3 TRP A 40 -23.187 -14.883 8.212 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -25.657 -16.237 8.451 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -24.355 -14.202 8.495 1.00 51.14 C ATOM 607 CH2 TRP A 40 -25.576 -14.878 8.611 1.00 71.21 C ATOM 0 H TRP A 40 -18.006 -17.573 8.386 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.296 -16.062 9.388 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.667 -16.135 6.937 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.404 -17.868 6.936 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.468 -19.415 7.523 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -24.976 -18.985 7.978 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -22.250 -14.354 8.121 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -26.599 -16.757 8.541 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -24.326 -13.131 8.629 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -26.472 -14.317 8.831 1.00 71.21 H new ATOM 618 N MET A 41 -21.029 -18.147 10.595 1.00 15.53 N ATOM 619 CA MET A 41 -21.275 -19.290 11.474 1.00 1.22 C ATOM 620 C MET A 41 -21.949 -20.430 10.702 1.00 72.33 C ATOM 621 O MET A 41 -23.021 -20.249 10.129 1.00 71.32 O ATOM 622 CB MET A 41 -22.162 -18.864 12.655 1.00 42.31 C ATOM 623 CG MET A 41 -22.438 -19.974 13.665 1.00 31.15 C ATOM 624 SD MET A 41 -23.632 -19.480 14.928 1.00 32.11 S ATOM 625 CE MET A 41 -22.794 -18.068 15.657 1.00 73.30 C ATOM 0 H MET A 41 -21.638 -17.347 10.768 1.00 15.53 H new ATOM 0 HA MET A 41 -20.317 -19.645 11.854 1.00 1.22 H new ATOM 0 HB2 MET A 41 -21.685 -18.030 13.170 1.00 42.31 H new ATOM 0 HB3 MET A 41 -23.112 -18.497 12.267 1.00 42.31 H new ATOM 0 HG2 MET A 41 -22.812 -20.853 13.140 1.00 31.15 H new ATOM 0 HG3 MET A 41 -21.504 -20.263 14.146 1.00 31.15 H new ATOM 0 HE1 MET A 41 -23.240 -17.840 16.625 1.00 73.30 H new ATOM 0 HE2 MET A 41 -21.738 -18.301 15.790 1.00 73.30 H new ATOM 0 HE3 MET A 41 -22.895 -17.205 14.999 1.00 73.30 H new ATOM 635 N ASP A 42 -21.317 -21.599 10.692 1.00 51.30 N ATOM 636 CA ASP A 42 -21.871 -22.775 10.016 1.00 11.42 C ATOM 637 C ASP A 42 -23.107 -23.286 10.759 1.00 34.45 C ATOM 638 O ASP A 42 -23.279 -23.025 11.953 1.00 34.15 O ATOM 639 CB ASP A 42 -20.811 -23.885 9.908 1.00 70.44 C ATOM 640 CG ASP A 42 -21.346 -25.165 9.272 1.00 62.11 C ATOM 641 OD1 ASP A 42 -21.953 -25.086 8.181 1.00 62.33 O ATOM 642 OD2 ASP A 42 -21.168 -26.255 9.861 1.00 14.52 O ATOM 0 H ASP A 42 -20.418 -21.761 11.145 1.00 51.30 H new ATOM 0 HA ASP A 42 -22.169 -22.485 9.009 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -19.969 -23.519 9.320 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -20.430 -24.113 10.903 1.00 70.44 H new ATOM 647 N GLY A 43 -23.969 -23.999 10.043 1.00 43.50 N ATOM 648 CA GLY A 43 -25.199 -24.506 10.628 1.00 3.14 C ATOM 649 C GLY A 43 -26.402 -23.661 10.252 1.00 31.24 C ATOM 650 O GLY A 43 -27.513 -24.175 10.120 1.00 3.04 O ATOM 0 H GLY A 43 -23.837 -24.237 9.060 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -25.360 -25.532 10.298 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.100 -24.532 11.713 1.00 3.14 H new ATOM 654 N ARG A 44 -26.177 -22.364 10.071 1.00 4.12 N ATOM 655 CA ARG A 44 -27.239 -21.434 9.687 1.00 32.44 C ATOM 656 C ARG A 44 -27.077 -21.022 8.222 1.00 64.22 C ATOM 657 O ARG A 44 -25.986 -20.639 7.792 1.00 52.23 O ATOM 658 CB ARG A 44 -27.235 -20.203 10.609 1.00 0.23 C ATOM 659 CG ARG A 44 -25.891 -19.483 10.694 1.00 25.34 C ATOM 660 CD ARG A 44 -25.925 -18.320 11.681 1.00 30.41 C ATOM 661 NE ARG A 44 -26.122 -18.765 13.065 1.00 65.32 N ATOM 662 CZ ARG A 44 -27.038 -18.256 13.894 1.00 41.11 C ATOM 663 NH1 ARG A 44 -27.892 -17.332 13.467 1.00 33.33 N ATOM 664 NH2 ARG A 44 -27.111 -18.686 15.147 1.00 23.54 N ATOM 0 H ARG A 44 -25.262 -21.928 10.185 1.00 4.12 H new ATOM 0 HA ARG A 44 -28.201 -21.934 9.797 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -27.989 -19.499 10.258 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -27.531 -20.514 11.611 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -25.119 -20.191 10.995 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -25.616 -19.112 9.707 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -24.992 -17.761 11.612 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -26.728 -17.636 11.405 1.00 30.41 H new ATOM 0 HE ARG A 44 -25.521 -19.511 13.417 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -27.851 -17.007 12.501 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -28.589 -16.948 14.105 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -26.468 -19.405 15.478 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -27.810 -18.297 15.780 1.00 23.54 H new ATOM 678 N SER A 45 -28.169 -21.119 7.461 1.00 20.53 N ATOM 679 CA SER A 45 -28.149 -20.871 6.022 1.00 5.15 C ATOM 680 C SER A 45 -27.835 -19.410 5.700 1.00 72.32 C ATOM 681 O SER A 45 -28.003 -18.520 6.538 1.00 4.10 O ATOM 682 CB SER A 45 -29.492 -21.277 5.397 1.00 43.33 C ATOM 683 OG SER A 45 -29.753 -22.658 5.606 1.00 24.12 O ATOM 0 H SER A 45 -29.088 -21.371 7.825 1.00 20.53 H new ATOM 0 HA SER A 45 -27.353 -21.479 5.593 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.295 -20.681 5.832 1.00 43.33 H new ATOM 0 HB3 SER A 45 -29.480 -21.063 4.328 1.00 43.33 H new ATOM 0 HG SER A 45 -30.614 -22.893 5.201 1.00 24.12 H new ATOM 689 N LEU A 46 -27.382 -19.186 4.473 1.00 30.11 N ATOM 690 CA LEU A 46 -26.986 -17.873 4.000 1.00 41.30 C ATOM 691 C LEU A 46 -28.009 -17.308 3.014 1.00 52.25 C ATOM 692 O LEU A 46 -28.754 -18.064 2.378 1.00 65.25 O ATOM 693 CB LEU A 46 -25.618 -17.973 3.315 1.00 31.30 C ATOM 694 CG LEU A 46 -24.395 -17.897 4.240 1.00 40.51 C ATOM 695 CD1 LEU A 46 -23.139 -18.329 3.501 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.224 -16.481 4.782 1.00 11.43 C ATOM 0 H LEU A 46 -27.279 -19.921 3.774 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.930 -17.201 4.856 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.576 -18.914 2.767 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.543 -17.172 2.579 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.557 -18.576 5.077 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.283 -18.269 4.173 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -23.256 -19.356 3.154 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -22.976 -17.673 2.646 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.353 -16.444 5.436 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -24.084 -15.788 3.952 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -25.113 -16.197 5.346 1.00 11.43 H new ATOM 708 N PRO A 47 -28.059 -15.969 2.891 1.00 40.22 N ATOM 709 CA PRO A 47 -28.868 -15.286 1.876 1.00 35.22 C ATOM 710 C PRO A 47 -28.538 -15.751 0.451 1.00 3.22 C ATOM 711 O PRO A 47 -27.409 -16.186 0.158 1.00 43.43 O ATOM 712 CB PRO A 47 -28.507 -13.798 2.053 1.00 55.23 C ATOM 713 CG PRO A 47 -27.992 -13.689 3.448 1.00 33.22 C ATOM 714 CD PRO A 47 -27.354 -15.017 3.768 1.00 72.34 C ATOM 0 HA PRO A 47 -29.930 -15.495 2.005 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -27.754 -13.486 1.329 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -29.378 -13.160 1.903 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.268 -12.879 3.533 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -28.800 -13.468 4.145 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.283 -15.005 3.566 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -27.477 -15.276 4.820 1.00 72.34 H new ATOM 722 N ALA A 48 -29.533 -15.653 -0.428 1.00 24.10 N ATOM 723 CA ALA A 48 -29.388 -16.061 -1.822 1.00 45.31 C ATOM 724 C ALA A 48 -28.186 -15.376 -2.468 1.00 10.30 C ATOM 725 O ALA A 48 -28.130 -14.148 -2.545 1.00 50.42 O ATOM 726 CB ALA A 48 -30.659 -15.744 -2.601 1.00 71.43 C ATOM 0 H ALA A 48 -30.457 -15.290 -0.195 1.00 24.10 H new ATOM 0 HA ALA A 48 -29.220 -17.138 -1.846 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.536 -16.054 -3.639 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.499 -16.279 -2.159 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -30.851 -14.672 -2.563 1.00 71.43 H new ATOM 732 N GLY A 49 -27.221 -16.178 -2.908 1.00 61.20 N ATOM 733 CA GLY A 49 -26.043 -15.649 -3.573 1.00 60.31 C ATOM 734 C GLY A 49 -24.772 -15.882 -2.776 1.00 71.01 C ATOM 735 O GLY A 49 -23.685 -15.952 -3.348 1.00 13.20 O ATOM 0 H GLY A 49 -27.235 -17.194 -2.815 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -25.944 -16.114 -4.554 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.173 -14.580 -3.739 1.00 60.31 H new ATOM 739 N TRP A 50 -24.904 -16.007 -1.455 1.00 52.24 N ATOM 740 CA TRP A 50 -23.740 -16.186 -0.582 1.00 31.12 C ATOM 741 C TRP A 50 -23.254 -17.637 -0.605 1.00 32.34 C ATOM 742 O TRP A 50 -24.053 -18.569 -0.468 1.00 34.24 O ATOM 743 CB TRP A 50 -24.083 -15.761 0.848 1.00 51.44 C ATOM 744 CG TRP A 50 -24.312 -14.285 0.998 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.342 -13.553 0.476 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.493 -13.359 1.725 1.00 52.50 C ATOM 747 NE1 TRP A 50 -25.215 -12.235 0.834 1.00 1.04 N ATOM 748 CE2 TRP A 50 -24.090 -12.089 1.601 1.00 0.44 C ATOM 749 CE3 TRP A 50 -22.317 -13.481 2.470 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -23.548 -10.952 2.191 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -21.780 -12.350 3.056 1.00 43.03 C ATOM 752 CH2 TRP A 50 -22.397 -11.100 2.916 1.00 53.43 C ATOM 0 H TRP A 50 -25.799 -15.988 -0.967 1.00 52.24 H new ATOM 0 HA TRP A 50 -22.933 -15.555 -0.955 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -24.977 -16.294 1.172 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.274 -16.064 1.512 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.140 -13.955 -0.131 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -25.855 -11.485 0.571 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -21.837 -14.441 2.586 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -24.019 -9.986 2.081 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -20.870 -12.431 3.631 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -21.955 -10.236 3.390 1.00 53.43 H new ATOM 763 N GLU A 51 -21.946 -17.814 -0.774 1.00 31.52 N ATOM 764 CA GLU A 51 -21.332 -19.139 -0.863 1.00 65.54 C ATOM 765 C GLU A 51 -20.380 -19.373 0.312 1.00 44.41 C ATOM 766 O GLU A 51 -19.827 -18.416 0.875 1.00 23.22 O ATOM 767 CB GLU A 51 -20.572 -19.279 -2.192 1.00 21.21 C ATOM 768 CG GLU A 51 -19.426 -18.285 -2.335 1.00 31.04 C ATOM 769 CD GLU A 51 -18.852 -18.230 -3.740 1.00 61.44 C ATOM 770 OE1 GLU A 51 -19.597 -17.876 -4.681 1.00 2.31 O ATOM 771 OE2 GLU A 51 -17.651 -18.529 -3.915 1.00 74.23 O ATOM 0 H GLU A 51 -21.281 -17.045 -0.853 1.00 31.52 H new ATOM 0 HA GLU A 51 -22.122 -19.889 -0.822 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.178 -20.292 -2.273 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.269 -19.141 -3.018 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.778 -17.292 -2.054 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.633 -18.552 -1.636 1.00 31.04 H new ATOM 778 N THR A 52 -20.191 -20.655 0.640 1.00 32.54 N ATOM 779 CA THR A 52 -19.383 -21.101 1.783 1.00 63.35 C ATOM 780 C THR A 52 -18.126 -21.833 1.302 1.00 21.15 C ATOM 781 O THR A 52 -18.166 -22.538 0.292 1.00 10.23 O ATOM 782 CB THR A 52 -20.196 -22.058 2.686 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.727 -23.135 1.897 1.00 14.24 O ATOM 784 CG2 THR A 52 -21.337 -21.328 3.385 1.00 41.04 C ATOM 0 H THR A 52 -20.601 -21.425 0.112 1.00 32.54 H new ATOM 0 HA THR A 52 -19.098 -20.215 2.351 1.00 63.35 H new ATOM 0 HB THR A 52 -19.525 -22.452 3.449 1.00 43.32 H new ATOM 0 HG1 THR A 52 -21.240 -23.740 2.472 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.888 -22.029 4.011 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.932 -20.529 4.005 1.00 41.04 H new ATOM 0 HG23 THR A 52 -22.008 -20.903 2.639 1.00 41.04 H new ATOM 792 N VAL A 53 -17.023 -21.691 2.043 1.00 23.41 N ATOM 793 CA VAL A 53 -15.714 -22.219 1.626 1.00 22.34 C ATOM 794 C VAL A 53 -14.824 -22.476 2.850 1.00 44.25 C ATOM 795 O VAL A 53 -15.020 -21.872 3.909 1.00 74.21 O ATOM 796 CB VAL A 53 -14.942 -21.230 0.687 1.00 51.30 C ATOM 797 CG1 VAL A 53 -13.705 -21.893 0.081 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.834 -20.659 -0.419 1.00 31.43 C ATOM 0 H VAL A 53 -17.008 -21.211 2.943 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.920 -23.143 1.085 1.00 22.34 H new ATOM 0 HB VAL A 53 -14.622 -20.397 1.313 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -13.191 -21.182 -0.565 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -13.034 -22.209 0.879 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -14.007 -22.762 -0.504 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -15.252 -19.980 -1.042 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.219 -21.473 -1.032 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -16.667 -20.117 0.029 1.00 31.43 H new ATOM 808 N GLY A 54 -13.856 -23.375 2.692 1.00 3.04 N ATOM 809 CA GLY A 54 -12.810 -23.561 3.690 1.00 22.23 C ATOM 810 C GLY A 54 -13.173 -24.544 4.787 1.00 33.01 C ATOM 811 O GLY A 54 -14.246 -25.137 4.769 1.00 72.20 O ATOM 0 H GLY A 54 -13.776 -23.987 1.880 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.904 -23.906 3.192 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.578 -22.597 4.142 1.00 22.23 H new ATOM 815 N GLU A 55 -12.242 -24.735 5.717 1.00 4.43 N ATOM 816 CA GLU A 55 -12.435 -25.603 6.878 1.00 31.03 C ATOM 817 C GLU A 55 -13.442 -24.996 7.857 1.00 24.14 C ATOM 818 O GLU A 55 -13.212 -23.901 8.381 1.00 23.13 O ATOM 819 CB GLU A 55 -11.083 -25.808 7.583 1.00 24.22 C ATOM 820 CG GLU A 55 -11.164 -26.458 8.963 1.00 31.31 C ATOM 821 CD GLU A 55 -9.811 -26.515 9.669 1.00 15.13 C ATOM 822 OE1 GLU A 55 -9.378 -25.483 10.238 1.00 72.41 O ATOM 823 OE2 GLU A 55 -9.173 -27.589 9.656 1.00 54.04 O ATOM 0 H GLU A 55 -11.325 -24.289 5.687 1.00 4.43 H new ATOM 0 HA GLU A 55 -12.829 -26.561 6.538 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -10.448 -26.423 6.945 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -10.592 -24.840 7.683 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -11.868 -25.901 9.581 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -11.559 -27.469 8.861 1.00 31.31 H new ATOM 830 N PRO A 56 -14.580 -25.678 8.112 1.00 15.13 N ATOM 831 CA PRO A 56 -15.498 -25.272 9.171 1.00 1.52 C ATOM 832 C PRO A 56 -14.837 -25.401 10.539 1.00 72.40 C ATOM 833 O PRO A 56 -14.542 -26.508 10.999 1.00 53.12 O ATOM 834 CB PRO A 56 -16.678 -26.242 9.034 1.00 31.21 C ATOM 835 CG PRO A 56 -16.116 -27.422 8.320 1.00 3.01 C ATOM 836 CD PRO A 56 -15.080 -26.866 7.386 1.00 64.45 C ATOM 0 HA PRO A 56 -15.805 -24.230 9.085 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -17.076 -26.522 10.009 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.497 -25.793 8.473 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -15.674 -28.131 9.020 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -16.892 -27.956 7.773 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -14.284 -27.585 7.192 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -15.509 -26.598 6.421 1.00 64.45 H new ATOM 844 N ALA A 57 -14.587 -24.266 11.170 1.00 33.55 N ATOM 845 CA ALA A 57 -13.891 -24.234 12.450 1.00 55.44 C ATOM 846 C ALA A 57 -14.066 -22.875 13.118 1.00 31.23 C ATOM 847 O ALA A 57 -14.697 -21.984 12.557 1.00 52.10 O ATOM 848 CB ALA A 57 -12.412 -24.554 12.256 1.00 52.45 C ATOM 0 H ALA A 57 -14.857 -23.348 10.816 1.00 33.55 H new ATOM 0 HA ALA A 57 -14.324 -24.992 13.102 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.904 -24.527 13.220 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -12.309 -25.548 11.820 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.965 -23.817 11.589 1.00 52.45 H new ATOM 854 N THR A 58 -13.487 -22.721 14.302 1.00 61.34 N ATOM 855 CA THR A 58 -13.647 -21.507 15.098 1.00 41.54 C ATOM 856 C THR A 58 -13.234 -20.256 14.311 1.00 53.23 C ATOM 857 O THR A 58 -12.464 -20.337 13.340 1.00 72.34 O ATOM 858 CB THR A 58 -12.823 -21.592 16.408 1.00 32.00 C ATOM 859 OG1 THR A 58 -13.072 -20.443 17.225 1.00 12.31 O ATOM 860 CG2 THR A 58 -11.327 -21.695 16.121 1.00 4.31 C ATOM 0 H THR A 58 -12.896 -23.429 14.737 1.00 61.34 H new ATOM 0 HA THR A 58 -14.705 -21.425 15.345 1.00 41.54 H new ATOM 0 HB THR A 58 -13.136 -22.493 16.936 1.00 32.00 H new ATOM 0 HG1 THR A 58 -12.548 -20.509 18.050 1.00 12.31 H new ATOM 0 HG21 THR A 58 -10.779 -21.753 17.062 1.00 4.31 H new ATOM 0 HG22 THR A 58 -11.130 -22.590 15.531 1.00 4.31 H new ATOM 0 HG23 THR A 58 -11.002 -20.816 15.565 1.00 4.31 H new ATOM 868 N LYS A 59 -13.757 -19.106 14.745 1.00 20.01 N ATOM 869 CA LYS A 59 -13.468 -17.816 14.120 1.00 44.32 C ATOM 870 C LYS A 59 -11.970 -17.654 13.856 1.00 75.31 C ATOM 871 O LYS A 59 -11.564 -17.241 12.768 1.00 55.41 O ATOM 872 CB LYS A 59 -13.979 -16.668 15.008 1.00 22.43 C ATOM 873 CG LYS A 59 -13.630 -15.269 14.494 1.00 75.31 C ATOM 874 CD LYS A 59 -14.163 -15.026 13.084 1.00 22.03 C ATOM 875 CE LYS A 59 -13.771 -13.649 12.555 1.00 60.14 C ATOM 876 NZ LYS A 59 -14.423 -12.549 13.312 1.00 44.44 N ATOM 0 H LYS A 59 -14.393 -19.045 15.540 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.986 -17.781 13.162 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -15.062 -16.749 15.098 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -13.566 -16.788 16.009 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -14.043 -14.521 15.171 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -12.548 -15.141 14.499 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -13.779 -15.795 12.414 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -15.249 -15.118 13.086 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -12.689 -13.535 12.612 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -14.044 -13.575 11.502 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -14.209 -11.639 12.856 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -15.452 -12.698 13.323 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -14.064 -12.539 14.288 1.00 44.44 H new ATOM 890 N GLN A 60 -11.160 -18.007 14.847 1.00 12.52 N ATOM 891 CA GLN A 60 -9.708 -17.885 14.738 1.00 60.11 C ATOM 892 C GLN A 60 -9.179 -18.658 13.529 1.00 73.42 C ATOM 893 O GLN A 60 -8.345 -18.154 12.782 1.00 12.21 O ATOM 894 CB GLN A 60 -9.040 -18.385 16.024 1.00 71.20 C ATOM 895 CG GLN A 60 -7.541 -18.114 16.094 1.00 21.32 C ATOM 896 CD GLN A 60 -6.898 -18.626 17.375 1.00 4.32 C ATOM 897 OE1 GLN A 60 -5.719 -18.984 17.392 1.00 72.30 O ATOM 898 NE2 GLN A 60 -7.658 -18.660 18.462 1.00 42.31 N ATOM 0 H GLN A 60 -11.484 -18.381 15.739 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.464 -16.832 14.597 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -9.524 -17.913 16.879 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -9.209 -19.458 16.115 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -7.054 -18.582 15.238 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -7.368 -17.041 16.012 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -8.631 -18.356 18.414 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -7.270 -18.990 19.346 1.00 42.31 H new ATOM 907 N GLN A 61 -9.693 -19.869 13.329 1.00 11.51 N ATOM 908 CA GLN A 61 -9.260 -20.719 12.217 1.00 25.23 C ATOM 909 C GLN A 61 -9.723 -20.148 10.878 1.00 25.12 C ATOM 910 O GLN A 61 -8.926 -20.004 9.943 1.00 72.45 O ATOM 911 CB GLN A 61 -9.806 -22.146 12.377 1.00 32.13 C ATOM 912 CG GLN A 61 -9.061 -23.009 13.387 1.00 4.10 C ATOM 913 CD GLN A 61 -7.619 -23.273 12.986 1.00 71.32 C ATOM 914 OE1 GLN A 61 -6.702 -22.584 13.429 1.00 3.32 O ATOM 915 NE2 GLN A 61 -7.417 -24.247 12.107 1.00 15.31 N ATOM 0 H GLN A 61 -10.411 -20.286 13.922 1.00 11.51 H new ATOM 0 HA GLN A 61 -8.170 -20.748 12.232 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -10.853 -22.087 12.674 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -9.777 -22.641 11.406 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -9.079 -22.518 14.360 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -9.582 -23.960 13.500 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -8.205 -24.796 11.764 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -6.473 -24.447 11.775 1.00 15.31 H new ATOM 924 N CYS A 62 -11.011 -19.823 10.788 1.00 12.43 N ATOM 925 CA CYS A 62 -11.590 -19.376 9.523 1.00 63.15 C ATOM 926 C CYS A 62 -10.910 -18.099 9.026 1.00 45.14 C ATOM 927 O CYS A 62 -10.592 -17.986 7.838 1.00 24.33 O ATOM 928 CB CYS A 62 -13.108 -19.185 9.648 1.00 43.44 C ATOM 929 SG CYS A 62 -13.621 -18.108 11.003 1.00 5.43 S ATOM 0 H CYS A 62 -11.668 -19.860 11.567 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.413 -20.155 8.781 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -13.488 -18.775 8.712 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -13.574 -20.161 9.781 1.00 43.44 H new ATOM 0 HG CYS A 62 -12.570 -17.591 11.568 1.00 5.43 H new ATOM 935 N LEU A 63 -10.670 -17.141 9.927 1.00 32.10 N ATOM 936 CA LEU A 63 -9.951 -15.924 9.548 1.00 54.21 C ATOM 937 C LEU A 63 -8.496 -16.258 9.217 1.00 45.12 C ATOM 938 O LEU A 63 -7.954 -15.783 8.223 1.00 0.30 O ATOM 939 CB LEU A 63 -10.056 -14.827 10.639 1.00 51.43 C ATOM 940 CG LEU A 63 -9.411 -15.129 12.015 1.00 12.23 C ATOM 941 CD1 LEU A 63 -7.920 -14.793 12.023 1.00 32.23 C ATOM 942 CD2 LEU A 63 -10.131 -14.372 13.133 1.00 43.32 C ATOM 0 H LEU A 63 -10.957 -17.183 10.905 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.421 -15.514 8.654 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.603 -13.917 10.247 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -11.112 -14.613 10.801 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.515 -16.199 12.194 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.502 -15.018 13.004 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.409 -15.388 11.266 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -7.785 -13.734 11.805 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.660 -14.600 14.089 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -10.069 -13.300 12.945 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -11.177 -14.676 13.163 1.00 43.32 H new ATOM 954 N GLN A 64 -7.888 -17.119 10.036 1.00 23.35 N ATOM 955 CA GLN A 64 -6.480 -17.493 9.874 1.00 61.05 C ATOM 956 C GLN A 64 -6.230 -18.020 8.464 1.00 42.03 C ATOM 957 O GLN A 64 -5.219 -17.696 7.831 1.00 43.03 O ATOM 958 CB GLN A 64 -6.111 -18.575 10.901 1.00 61.12 C ATOM 959 CG GLN A 64 -4.624 -18.894 10.986 1.00 33.54 C ATOM 960 CD GLN A 64 -4.348 -20.116 11.851 1.00 74.01 C ATOM 961 OE1 GLN A 64 -4.272 -21.239 11.352 1.00 25.14 O ATOM 962 NE2 GLN A 64 -4.210 -19.908 13.150 1.00 60.21 N ATOM 0 H GLN A 64 -8.352 -17.573 10.823 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.861 -16.610 10.035 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -6.457 -18.256 11.884 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.651 -19.489 10.655 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.233 -19.065 9.983 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -4.092 -18.034 11.394 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -4.280 -18.962 13.525 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -4.034 -20.694 13.776 1.00 60.21 H new ATOM 971 N ARG A 65 -7.175 -18.811 7.972 1.00 40.34 N ATOM 972 CA ARG A 65 -7.070 -19.466 6.701 1.00 13.52 C ATOM 973 C ARG A 65 -6.877 -18.466 5.555 1.00 14.24 C ATOM 974 O ARG A 65 -5.921 -18.572 4.790 1.00 44.41 O ATOM 975 CB ARG A 65 -8.342 -20.275 6.528 1.00 2.22 C ATOM 976 CG ARG A 65 -8.296 -21.277 5.405 1.00 23.32 C ATOM 977 CD ARG A 65 -9.206 -22.441 5.711 1.00 54.45 C ATOM 978 NE ARG A 65 -8.777 -23.179 6.905 1.00 65.22 N ATOM 979 CZ ARG A 65 -8.142 -24.356 6.870 1.00 14.34 C ATOM 980 NH1 ARG A 65 -7.956 -24.983 5.717 1.00 74.43 N ATOM 981 NH2 ARG A 65 -7.750 -24.935 7.998 1.00 73.25 N ATOM 0 H ARG A 65 -8.046 -19.010 8.464 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.191 -20.110 6.673 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.553 -20.801 7.459 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.172 -19.591 6.354 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.600 -20.803 4.472 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.275 -21.631 5.265 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -10.223 -22.077 5.857 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -9.229 -23.117 4.856 1.00 54.45 H new ATOM 0 HE ARG A 65 -8.975 -22.769 7.818 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -8.298 -24.568 4.850 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -7.471 -25.880 5.697 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -7.933 -24.483 8.894 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -7.266 -25.832 7.969 1.00 73.25 H new ATOM 995 N ILE A 66 -7.768 -17.485 5.468 1.00 5.32 N ATOM 996 CA ILE A 66 -7.750 -16.519 4.365 1.00 74.32 C ATOM 997 C ILE A 66 -6.593 -15.528 4.497 1.00 34.13 C ATOM 998 O ILE A 66 -6.008 -15.110 3.490 1.00 70.50 O ATOM 999 CB ILE A 66 -9.085 -15.745 4.262 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.502 -15.190 5.637 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.171 -16.649 3.689 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -10.739 -14.316 5.600 1.00 42.21 C ATOM 0 H ILE A 66 -8.514 -17.334 6.147 1.00 5.32 H new ATOM 0 HA ILE A 66 -7.610 -17.098 3.452 1.00 74.32 H new ATOM 0 HB ILE A 66 -8.947 -14.899 3.589 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.680 -16.024 6.315 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.675 -14.613 6.051 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.107 -16.095 3.620 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -9.876 -16.987 2.696 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.307 -17.512 4.341 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -10.967 -13.965 6.606 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -10.561 -13.460 4.949 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.581 -14.893 5.218 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.263 -15.174 5.732 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.148 -14.272 6.010 1.00 71.01 C ATOM 1016 C GLU A 67 -3.837 -14.885 5.516 1.00 51.43 C ATOM 1017 O GLU A 67 -2.937 -14.178 5.078 1.00 55.34 O ATOM 1018 CB GLU A 67 -5.099 -13.949 7.504 1.00 61.10 C ATOM 1019 CG GLU A 67 -6.387 -13.304 8.022 1.00 14.42 C ATOM 1020 CD GLU A 67 -6.798 -12.058 7.246 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -7.548 -12.183 6.256 1.00 43.23 O ATOM 1022 OE2 GLU A 67 -6.398 -10.942 7.638 1.00 24.22 O ATOM 0 H GLU A 67 -6.755 -15.500 6.564 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.294 -13.335 5.472 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -4.909 -14.866 8.062 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -4.261 -13.279 7.697 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -7.194 -14.035 7.974 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -6.256 -13.042 9.072 1.00 14.42 H new ATOM 1029 N GLN A 68 -3.747 -16.213 5.577 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.561 -16.930 5.104 1.00 35.25 C ATOM 1031 C GLN A 68 -2.582 -17.120 3.584 1.00 3.20 C ATOM 1032 O GLN A 68 -1.597 -17.575 2.998 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.456 -18.299 5.787 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.230 -18.229 7.294 1.00 72.43 C ATOM 1035 CD GLN A 68 -2.238 -19.600 7.951 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -2.919 -20.519 7.491 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -1.480 -19.752 9.026 1.00 13.54 N ATOM 0 H GLN A 68 -4.481 -16.815 5.949 1.00 2.11 H new ATOM 0 HA GLN A 68 -1.692 -16.324 5.361 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.370 -18.860 5.593 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.637 -18.857 5.333 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -1.276 -17.741 7.492 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -3.005 -17.609 7.745 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -0.930 -18.968 9.377 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -1.446 -20.653 9.503 1.00 13.54 H new ATOM 1046 N LEU A 69 -3.703 -16.786 2.945 1.00 70.13 N ATOM 1047 CA LEU A 69 -3.861 -17.022 1.504 1.00 22.31 C ATOM 1048 C LEU A 69 -3.701 -15.738 0.696 1.00 33.43 C ATOM 1049 O LEU A 69 -2.756 -15.591 -0.072 1.00 63.24 O ATOM 1050 CB LEU A 69 -5.233 -17.647 1.203 1.00 23.42 C ATOM 1051 CG LEU A 69 -5.461 -19.056 1.771 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -6.882 -19.531 1.468 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -4.425 -20.037 1.219 1.00 42.22 C ATOM 0 H LEU A 69 -4.511 -16.355 3.395 1.00 70.13 H new ATOM 0 HA LEU A 69 -3.072 -17.713 1.207 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.007 -16.987 1.596 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -5.365 -17.685 0.122 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.340 -19.015 2.853 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.026 -20.531 1.877 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -7.599 -18.846 1.921 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -7.035 -19.555 0.389 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -4.605 -21.028 1.634 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -4.506 -20.078 0.133 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -3.425 -19.704 1.496 1.00 42.22 H new ATOM 1065 N TRP A 70 -4.650 -14.821 0.872 1.00 4.00 N ATOM 1066 CA TRP A 70 -4.672 -13.560 0.130 1.00 33.32 C ATOM 1067 C TRP A 70 -3.824 -12.505 0.827 1.00 14.11 C ATOM 1068 O TRP A 70 -2.939 -11.891 0.228 1.00 5.44 O ATOM 1069 CB TRP A 70 -6.119 -13.078 -0.030 1.00 44.12 C ATOM 1070 CG TRP A 70 -6.987 -14.074 -0.747 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -7.694 -15.098 -0.185 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -7.228 -14.148 -2.160 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -8.358 -15.803 -1.159 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -8.091 -15.239 -2.379 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -6.799 -13.397 -3.257 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -8.531 -15.597 -3.652 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -7.236 -13.754 -4.521 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -8.097 -14.844 -4.709 1.00 22.44 C ATOM 0 H TRP A 70 -5.422 -14.929 1.529 1.00 4.00 H new ATOM 0 HA TRP A 70 -4.245 -13.727 -0.859 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -6.541 -12.877 0.954 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -6.125 -12.136 -0.578 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -7.726 -15.321 0.871 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -8.954 -16.615 -1.000 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -6.139 -12.553 -3.121 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -9.191 -16.439 -3.799 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -6.908 -13.183 -5.377 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -8.424 -15.094 -5.707 1.00 22.44 H new ATOM 1089 N THR A 71 -4.115 -12.315 2.105 1.00 54.12 N ATOM 1090 CA THR A 71 -3.459 -11.313 2.931 1.00 14.01 C ATOM 1091 C THR A 71 -2.002 -11.704 3.220 1.00 15.51 C ATOM 1092 O THR A 71 -1.219 -10.893 3.712 1.00 20.13 O ATOM 1093 CB THR A 71 -4.241 -11.123 4.255 1.00 13.44 C ATOM 1094 OG1 THR A 71 -5.651 -11.266 4.002 1.00 21.02 O ATOM 1095 CG2 THR A 71 -3.979 -9.749 4.863 1.00 55.35 C ATOM 0 H THR A 71 -4.821 -12.858 2.603 1.00 54.12 H new ATOM 0 HA THR A 71 -3.451 -10.370 2.385 1.00 14.01 H new ATOM 0 HB THR A 71 -3.903 -11.882 4.961 1.00 13.44 H new ATOM 0 HG1 THR A 71 -6.119 -11.439 4.846 1.00 21.02 H new ATOM 0 HG21 THR A 71 -4.542 -9.648 5.791 1.00 55.35 H new ATOM 0 HG22 THR A 71 -2.915 -9.640 5.071 1.00 55.35 H new ATOM 0 HG23 THR A 71 -4.292 -8.975 4.162 1.00 55.35 H new ATOM 1103 N ASP A 72 -1.662 -12.957 2.890 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.364 -13.566 3.222 1.00 73.31 C ATOM 1105 C ASP A 72 0.821 -12.614 3.005 1.00 64.32 C ATOM 1106 O ASP A 72 1.811 -12.668 3.742 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.138 -14.829 2.371 1.00 14.44 C ATOM 1108 CG ASP A 72 0.425 -14.528 0.983 1.00 72.24 C ATOM 1109 OD1 ASP A 72 -0.273 -13.888 0.171 1.00 33.45 O ATOM 1110 OD2 ASP A 72 1.576 -14.930 0.700 1.00 35.04 O ATOM 0 H ASP A 72 -2.285 -13.583 2.380 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.406 -13.812 4.283 1.00 73.31 H new ATOM 0 HB2 ASP A 72 0.546 -15.495 2.896 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -1.083 -15.361 2.265 1.00 14.44 H new