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 61 GLN : amide:sc= -0.159 X(o=-0.19,f=-0.014) USER MOD Set 1.2: A 64 GLN : amide:sc= -0.0278 X(o=-0.19,f=-0.014) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.1) USER MOD Single : A 33 ASN : amide:sc= -0.352 K(o=-0.35,f=-1) USER MOD Single : A 36 GLN : amide:sc= 0.495 K(o=0.49,f=-1.1) USER MOD Single : A 37 TYR OH : rot 180:sc= -0.772 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.00579 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0567 USER MOD Single : A 59 LYS NZ :NH3+ -165:sc= -0.0209 (180deg=-0.237) USER MOD Single : A 60 GLN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 62 CYS SG : rot 100:sc= -5.38! USER MOD Single : A 68 GLN : amide:sc= -0.733 K(o=-0.73,f=-4.7!) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -18.714 -24.299 14.844 1.00 21.21 N ATOM 364 CA LEU A 26 -17.972 -24.206 13.591 1.00 15.43 C ATOM 365 C LEU A 26 -18.276 -22.909 12.845 1.00 11.11 C ATOM 366 O LEU A 26 -19.356 -22.325 12.973 1.00 33.23 O ATOM 367 CB LEU A 26 -18.261 -25.403 12.670 1.00 3.44 C ATOM 368 CG LEU A 26 -17.674 -26.757 13.111 1.00 42.43 C ATOM 369 CD1 LEU A 26 -16.200 -26.623 13.477 1.00 63.11 C ATOM 370 CD2 LEU A 26 -18.469 -27.362 14.266 1.00 21.13 C ATOM 0 HA LEU A 26 -16.916 -24.215 13.861 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -19.342 -25.512 12.578 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.878 -25.171 11.676 1.00 3.44 H new ATOM 0 HG LEU A 26 -17.752 -27.438 12.264 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -15.812 -27.594 13.785 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -15.641 -26.266 12.612 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -16.092 -25.913 14.297 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -18.027 -28.317 14.551 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -18.447 -26.683 15.118 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -19.502 -27.519 13.954 1.00 21.13 H new ATOM 382 N TYR A 27 -17.297 -22.473 12.073 1.00 5.01 N ATOM 383 CA TYR A 27 -17.425 -21.328 11.193 1.00 1.23 C ATOM 384 C TYR A 27 -17.001 -21.730 9.788 1.00 21.45 C ATOM 385 O TYR A 27 -16.134 -22.588 9.614 1.00 35.30 O ATOM 386 CB TYR A 27 -16.543 -20.167 11.680 1.00 52.12 C ATOM 387 CG TYR A 27 -17.178 -19.297 12.745 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.524 -19.810 13.992 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.436 -17.953 12.497 1.00 22.21 C ATOM 390 CE1 TYR A 27 -18.106 -19.008 14.955 1.00 54.23 C ATOM 391 CE2 TYR A 27 -18.013 -17.148 13.454 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.348 -17.678 14.680 1.00 13.21 C ATOM 393 OH TYR A 27 -18.924 -16.876 15.638 1.00 30.44 O ATOM 0 H TYR A 27 -16.377 -22.912 12.040 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.464 -20.998 11.192 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.611 -20.575 12.071 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.284 -19.542 10.826 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -17.335 -20.851 14.210 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.179 -17.533 11.536 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -18.370 -19.420 15.918 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.202 -16.106 13.244 1.00 1.01 H new ATOM 0 HH TYR A 27 -19.025 -15.967 15.286 1.00 30.44 H new ATOM 403 N PHE A 28 -17.619 -21.106 8.804 1.00 71.32 N ATOM 404 CA PHE A 28 -17.252 -21.286 7.409 1.00 10.14 C ATOM 405 C PHE A 28 -16.770 -19.963 6.848 1.00 42.44 C ATOM 406 O PHE A 28 -17.064 -18.901 7.404 1.00 44.14 O ATOM 407 CB PHE A 28 -18.451 -21.809 6.585 1.00 40.34 C ATOM 408 CG PHE A 28 -18.267 -23.217 6.083 1.00 41.12 C ATOM 409 CD1 PHE A 28 -17.072 -23.602 5.498 1.00 74.33 C ATOM 410 CD2 PHE A 28 -19.275 -24.158 6.209 1.00 65.42 C ATOM 411 CE1 PHE A 28 -16.895 -24.890 5.048 1.00 21.32 C ATOM 412 CE2 PHE A 28 -19.093 -25.452 5.755 1.00 62.14 C ATOM 413 CZ PHE A 28 -17.905 -25.814 5.176 1.00 60.33 C ATOM 0 H PHE A 28 -18.393 -20.457 8.948 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.454 -22.026 7.345 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -19.350 -21.765 7.199 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.614 -21.147 5.735 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -16.272 -22.884 5.394 1.00 74.33 H new ATOM 0 HD2 PHE A 28 -20.213 -23.879 6.666 1.00 65.42 H new ATOM 0 HE1 PHE A 28 -15.959 -25.176 4.592 1.00 21.32 H new ATOM 0 HE2 PHE A 28 -19.887 -26.177 5.857 1.00 62.14 H new ATOM 0 HZ PHE A 28 -17.762 -26.824 4.821 1.00 60.33 H new ATOM 423 N VAL A 29 -16.025 -20.021 5.755 1.00 31.31 N ATOM 424 CA VAL A 29 -15.619 -18.820 5.058 1.00 3.35 C ATOM 425 C VAL A 29 -16.673 -18.549 3.996 1.00 63.31 C ATOM 426 O VAL A 29 -17.279 -19.483 3.494 1.00 22.10 O ATOM 427 CB VAL A 29 -14.204 -19.007 4.450 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.845 -17.897 3.467 1.00 63.55 C ATOM 429 CG2 VAL A 29 -13.163 -19.104 5.568 1.00 71.30 C ATOM 0 H VAL A 29 -15.692 -20.889 5.335 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.551 -17.965 5.731 1.00 3.35 H new ATOM 0 HB VAL A 29 -14.208 -19.938 3.883 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.846 -18.073 3.069 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.565 -17.889 2.649 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.867 -16.935 3.980 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -12.172 -19.235 5.132 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -13.180 -18.190 6.162 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.394 -19.956 6.207 1.00 71.30 H new ATOM 439 N VAL A 30 -16.962 -17.294 3.702 1.00 64.44 N ATOM 440 CA VAL A 30 -18.020 -16.975 2.744 1.00 74.31 C ATOM 441 C VAL A 30 -17.616 -15.836 1.828 1.00 41.10 C ATOM 442 O VAL A 30 -16.686 -15.078 2.130 1.00 44.12 O ATOM 443 CB VAL A 30 -19.356 -16.611 3.441 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.831 -17.752 4.334 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.232 -15.312 4.233 1.00 64.13 C ATOM 0 H VAL A 30 -16.489 -16.484 4.104 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.171 -17.879 2.154 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.105 -16.454 2.665 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.770 -17.473 4.812 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.983 -18.647 3.731 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -19.080 -17.953 5.098 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.185 -15.084 4.710 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.462 -15.423 4.996 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -18.960 -14.500 3.559 1.00 64.13 H new ATOM 455 N ARG A 31 -18.315 -15.731 0.704 1.00 74.21 N ATOM 456 CA ARG A 31 -18.079 -14.652 -0.254 1.00 61.34 C ATOM 457 C ARG A 31 -19.277 -14.507 -1.191 1.00 65.32 C ATOM 458 O ARG A 31 -20.045 -15.456 -1.370 1.00 35.24 O ATOM 459 CB ARG A 31 -16.804 -14.947 -1.067 1.00 41.42 C ATOM 460 CG ARG A 31 -16.888 -16.238 -1.871 1.00 24.13 C ATOM 461 CD ARG A 31 -15.581 -16.588 -2.571 1.00 34.43 C ATOM 462 NE ARG A 31 -15.735 -17.790 -3.393 1.00 52.03 N ATOM 463 CZ ARG A 31 -14.765 -18.664 -3.666 1.00 70.33 C ATOM 464 NH1 ARG A 31 -13.536 -18.472 -3.211 1.00 13.04 N ATOM 465 NH2 ARG A 31 -15.037 -19.737 -4.394 1.00 53.34 N ATOM 0 H ARG A 31 -19.052 -16.381 0.431 1.00 74.21 H new ATOM 0 HA ARG A 31 -17.947 -13.717 0.290 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -16.614 -14.116 -1.746 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -15.953 -15.005 -0.388 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -17.169 -17.056 -1.207 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -17.679 -16.146 -2.615 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -15.263 -15.753 -3.196 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -14.798 -16.747 -1.830 1.00 34.43 H new ATOM 0 HE ARG A 31 -16.657 -17.974 -3.788 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -13.324 -17.650 -2.646 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -12.802 -19.147 -3.426 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -15.983 -19.891 -4.742 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -14.300 -20.409 -4.607 1.00 53.34 H new ATOM 479 N ASN A 32 -19.458 -13.314 -1.759 1.00 2.23 N ATOM 480 CA ASN A 32 -20.436 -13.127 -2.836 1.00 31.43 C ATOM 481 C ASN A 32 -20.133 -11.844 -3.607 1.00 1.13 C ATOM 482 O ASN A 32 -19.800 -10.829 -3.006 1.00 32.34 O ATOM 483 CB ASN A 32 -21.861 -13.053 -2.255 1.00 44.45 C ATOM 484 CG ASN A 32 -22.188 -11.686 -1.661 1.00 22.14 C ATOM 485 OD1 ASN A 32 -22.870 -10.870 -2.285 1.00 21.30 O ATOM 486 ND2 ASN A 32 -21.666 -11.410 -0.475 1.00 21.21 N ATOM 0 H ASN A 32 -18.948 -12.471 -1.497 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.369 -13.978 -3.514 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -22.581 -13.284 -3.040 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -21.974 -13.815 -1.484 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -21.823 -10.497 -0.049 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -21.107 -12.111 0.012 1.00 21.21 H new ATOM 493 N ASN A 33 -20.278 -11.910 -4.937 1.00 42.50 N ATOM 494 CA ASN A 33 -20.138 -10.757 -5.860 1.00 1.24 C ATOM 495 C ASN A 33 -18.933 -9.825 -5.556 1.00 14.24 C ATOM 496 O ASN A 33 -18.750 -8.809 -6.227 1.00 32.20 O ATOM 497 CB ASN A 33 -21.451 -9.946 -5.858 1.00 73.12 C ATOM 498 CG ASN A 33 -21.517 -8.885 -6.951 1.00 2.33 C ATOM 499 OD1 ASN A 33 -20.906 -9.020 -8.012 1.00 42.53 O ATOM 500 ND2 ASN A 33 -22.279 -7.830 -6.705 1.00 65.15 N ATOM 0 H ASN A 33 -20.501 -12.781 -5.419 1.00 42.50 H new ATOM 0 HA ASN A 33 -19.934 -11.176 -6.845 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -22.291 -10.631 -5.977 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -21.568 -9.463 -4.888 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -22.375 -7.095 -7.406 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -22.770 -7.752 -5.815 1.00 65.15 H new ATOM 507 N GLU A 34 -18.102 -10.171 -4.572 1.00 12.12 N ATOM 508 CA GLU A 34 -17.034 -9.279 -4.116 1.00 15.25 C ATOM 509 C GLU A 34 -15.653 -9.838 -4.452 1.00 55.43 C ATOM 510 O GLU A 34 -14.710 -9.083 -4.694 1.00 11.43 O ATOM 511 CB GLU A 34 -17.180 -9.034 -2.608 1.00 31.40 C ATOM 512 CG GLU A 34 -17.041 -10.289 -1.754 1.00 45.21 C ATOM 513 CD GLU A 34 -17.504 -10.072 -0.321 1.00 55.45 C ATOM 514 OE1 GLU A 34 -17.106 -9.054 0.288 1.00 52.32 O ATOM 515 OE2 GLU A 34 -18.264 -10.920 0.195 1.00 70.25 O ATOM 0 H GLU A 34 -18.147 -11.061 -4.076 1.00 12.12 H new ATOM 0 HA GLU A 34 -17.127 -8.329 -4.642 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.428 -8.310 -2.295 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -18.154 -8.584 -2.417 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -17.621 -11.096 -2.202 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -15.999 -10.609 -1.751 1.00 45.21 H new ATOM 522 N GLY A 35 -15.538 -11.163 -4.452 1.00 13.30 N ATOM 523 CA GLY A 35 -14.284 -11.815 -4.795 1.00 3.53 C ATOM 524 C GLY A 35 -13.366 -12.010 -3.598 1.00 21.20 C ATOM 525 O GLY A 35 -12.492 -12.881 -3.623 1.00 11.05 O ATOM 0 H GLY A 35 -16.298 -11.802 -4.219 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -14.497 -12.785 -5.244 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -13.767 -11.221 -5.549 1.00 3.53 H new ATOM 529 N GLN A 36 -13.558 -11.206 -2.551 1.00 72.42 N ATOM 530 CA GLN A 36 -12.738 -11.301 -1.342 1.00 74.31 C ATOM 531 C GLN A 36 -13.315 -12.344 -0.389 1.00 21.04 C ATOM 532 O GLN A 36 -14.391 -12.895 -0.637 1.00 51.11 O ATOM 533 CB GLN A 36 -12.629 -9.946 -0.627 1.00 41.20 C ATOM 534 CG GLN A 36 -13.899 -9.514 0.095 1.00 14.33 C ATOM 535 CD GLN A 36 -13.689 -8.287 0.965 1.00 24.11 C ATOM 536 OE1 GLN A 36 -12.592 -8.048 1.471 1.00 61.54 O ATOM 537 NE2 GLN A 36 -14.743 -7.516 1.160 1.00 51.11 N ATOM 0 H GLN A 36 -14.275 -10.481 -2.516 1.00 72.42 H new ATOM 0 HA GLN A 36 -11.737 -11.605 -1.647 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -11.813 -9.994 0.094 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -12.363 -9.183 -1.358 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -14.677 -9.305 -0.640 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -14.258 -10.336 0.714 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -15.634 -7.750 0.722 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -14.666 -6.687 1.749 1.00 51.11 H new ATOM 546 N TYR A 37 -12.594 -12.613 0.694 1.00 44.03 N ATOM 547 CA TYR A 37 -12.995 -13.631 1.662 1.00 31.33 C ATOM 548 C TYR A 37 -13.526 -13.027 2.954 1.00 72.14 C ATOM 549 O TYR A 37 -13.004 -12.027 3.456 1.00 73.10 O ATOM 550 CB TYR A 37 -11.815 -14.559 1.972 1.00 65.43 C ATOM 551 CG TYR A 37 -11.618 -15.617 0.915 1.00 23.52 C ATOM 552 CD1 TYR A 37 -12.618 -16.547 0.681 1.00 60.30 C ATOM 553 CD2 TYR A 37 -10.459 -15.685 0.149 1.00 24.31 C ATOM 554 CE1 TYR A 37 -12.471 -17.527 -0.285 1.00 72.34 C ATOM 555 CE2 TYR A 37 -10.304 -16.657 -0.819 1.00 24.44 C ATOM 556 CZ TYR A 37 -11.312 -17.577 -1.033 1.00 11.32 C ATOM 557 OH TYR A 37 -11.164 -18.545 -2.002 1.00 0.35 O ATOM 0 H TYR A 37 -11.722 -12.137 0.926 1.00 44.03 H new ATOM 0 HA TYR A 37 -13.806 -14.201 1.209 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -10.905 -13.966 2.062 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -11.979 -15.040 2.936 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -13.527 -16.506 1.262 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -9.669 -14.967 0.314 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -13.258 -18.248 -0.452 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -9.399 -16.698 -1.406 1.00 24.44 H new ATOM 0 HH TYR A 37 -10.292 -18.441 -2.438 1.00 0.35 H new ATOM 567 N SER A 38 -14.580 -13.642 3.479 1.00 71.15 N ATOM 568 CA SER A 38 -15.114 -13.295 4.784 1.00 73.51 C ATOM 569 C SER A 38 -15.402 -14.573 5.573 1.00 12.10 C ATOM 570 O SER A 38 -15.194 -15.669 5.062 1.00 11.10 O ATOM 571 CB SER A 38 -16.390 -12.455 4.631 1.00 52.44 C ATOM 572 OG SER A 38 -16.160 -11.307 3.828 1.00 71.45 O ATOM 0 H SER A 38 -15.085 -14.394 3.010 1.00 71.15 H new ATOM 0 HA SER A 38 -14.380 -12.701 5.328 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.176 -13.063 4.183 1.00 52.44 H new ATOM 0 HB3 SER A 38 -16.746 -12.148 5.615 1.00 52.44 H new ATOM 0 HG SER A 38 -16.990 -10.793 3.747 1.00 71.45 H new ATOM 578 N VAL A 39 -15.866 -14.439 6.814 1.00 63.03 N ATOM 579 CA VAL A 39 -16.239 -15.600 7.623 1.00 5.30 C ATOM 580 C VAL A 39 -17.689 -15.491 8.084 1.00 14.12 C ATOM 581 O VAL A 39 -18.259 -14.393 8.111 1.00 3.12 O ATOM 582 CB VAL A 39 -15.305 -15.795 8.846 1.00 35.10 C ATOM 583 CG1 VAL A 39 -13.869 -16.063 8.388 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.362 -14.596 9.795 1.00 24.42 C ATOM 0 H VAL A 39 -15.993 -13.541 7.281 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.128 -16.477 6.985 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.659 -16.665 9.400 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.228 -16.197 9.259 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -13.844 -16.965 7.777 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.511 -15.217 7.801 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -14.695 -14.769 10.640 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -15.050 -13.697 9.264 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.382 -14.468 10.158 1.00 24.42 H new ATOM 594 N TRP A 40 -18.274 -16.629 8.441 1.00 31.10 N ATOM 595 CA TRP A 40 -19.690 -16.720 8.775 1.00 74.31 C ATOM 596 C TRP A 40 -19.920 -17.965 9.630 1.00 25.31 C ATOM 597 O TRP A 40 -19.326 -19.010 9.368 1.00 1.51 O ATOM 598 CB TRP A 40 -20.493 -16.797 7.470 1.00 25.04 C ATOM 599 CG TRP A 40 -21.983 -16.693 7.616 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.878 -17.723 7.679 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.755 -15.487 7.676 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.156 -17.230 7.770 1.00 4.55 N ATOM 603 CE2 TRP A 40 -24.105 -15.861 7.773 1.00 73.33 C ATOM 604 CE3 TRP A 40 -22.433 -14.126 7.655 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -25.134 -14.929 7.851 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -23.456 -13.199 7.734 1.00 51.14 C ATOM 607 CH2 TRP A 40 -24.792 -13.604 7.829 1.00 71.21 C ATOM 0 H TRP A 40 -17.777 -17.517 8.507 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.014 -15.846 9.341 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.155 -15.999 6.809 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.260 -17.740 6.976 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.618 -18.771 7.660 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -25.006 -17.792 7.826 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -21.405 -13.805 7.579 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -26.166 -15.239 7.926 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -23.220 -12.145 7.722 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -25.569 -12.856 7.886 1.00 71.21 H new ATOM 618 N MET A 41 -20.756 -17.852 10.654 1.00 15.53 N ATOM 619 CA MET A 41 -20.980 -18.960 11.582 1.00 1.22 C ATOM 620 C MET A 41 -21.697 -20.117 10.884 1.00 72.33 C ATOM 621 O MET A 41 -22.772 -19.935 10.310 1.00 71.32 O ATOM 622 CB MET A 41 -21.795 -18.489 12.794 1.00 42.31 C ATOM 623 CG MET A 41 -21.982 -19.562 13.859 1.00 31.15 C ATOM 624 SD MET A 41 -22.901 -18.962 15.290 1.00 32.11 S ATOM 625 CE MET A 41 -22.902 -20.420 16.329 1.00 73.30 C ATOM 0 H MET A 41 -21.290 -17.009 10.865 1.00 15.53 H new ATOM 0 HA MET A 41 -20.009 -19.314 11.927 1.00 1.22 H new ATOM 0 HB2 MET A 41 -21.299 -17.627 13.242 1.00 42.31 H new ATOM 0 HB3 MET A 41 -22.774 -18.152 12.454 1.00 42.31 H new ATOM 0 HG2 MET A 41 -22.507 -20.413 13.425 1.00 31.15 H new ATOM 0 HG3 MET A 41 -21.005 -19.922 14.183 1.00 31.15 H new ATOM 0 HE1 MET A 41 -23.435 -20.206 17.255 1.00 73.30 H new ATOM 0 HE2 MET A 41 -23.396 -21.239 15.806 1.00 73.30 H new ATOM 0 HE3 MET A 41 -21.875 -20.704 16.559 1.00 73.30 H new ATOM 635 N ASP A 42 -21.093 -21.304 10.937 1.00 51.30 N ATOM 636 CA ASP A 42 -21.678 -22.494 10.320 1.00 11.42 C ATOM 637 C ASP A 42 -22.945 -22.900 11.062 1.00 34.45 C ATOM 638 O ASP A 42 -22.951 -22.997 12.293 1.00 34.15 O ATOM 639 CB ASP A 42 -20.675 -23.658 10.306 1.00 70.44 C ATOM 640 CG ASP A 42 -21.289 -24.948 9.778 1.00 62.11 C ATOM 641 OD1 ASP A 42 -21.513 -25.048 8.553 1.00 62.33 O ATOM 642 OD2 ASP A 42 -21.565 -25.862 10.583 1.00 14.52 O ATOM 0 H ASP A 42 -20.199 -21.467 11.401 1.00 51.30 H new ATOM 0 HA ASP A 42 -21.932 -22.253 9.288 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -19.818 -23.388 9.689 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -20.301 -23.824 11.316 1.00 70.44 H new ATOM 647 N GLY A 43 -24.012 -23.133 10.307 1.00 43.50 N ATOM 648 CA GLY A 43 -25.307 -23.411 10.899 1.00 3.14 C ATOM 649 C GLY A 43 -26.264 -22.254 10.697 1.00 31.24 C ATOM 650 O GLY A 43 -27.459 -22.360 10.986 1.00 3.04 O ATOM 0 H GLY A 43 -24.002 -23.134 9.287 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -25.726 -24.314 10.455 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.188 -23.605 11.965 1.00 3.14 H new ATOM 654 N ARG A 44 -25.730 -21.138 10.210 1.00 4.12 N ATOM 655 CA ARG A 44 -26.535 -19.966 9.887 1.00 32.44 C ATOM 656 C ARG A 44 -26.656 -19.840 8.370 1.00 64.22 C ATOM 657 O ARG A 44 -25.675 -19.558 7.683 1.00 52.23 O ATOM 658 CB ARG A 44 -25.905 -18.702 10.491 1.00 0.23 C ATOM 659 CG ARG A 44 -26.733 -17.437 10.282 1.00 25.34 C ATOM 660 CD ARG A 44 -26.126 -16.239 11.003 1.00 30.41 C ATOM 661 NE ARG A 44 -26.929 -15.031 10.814 1.00 65.32 N ATOM 662 CZ ARG A 44 -26.666 -13.854 11.379 1.00 41.11 C ATOM 663 NH1 ARG A 44 -25.611 -13.706 12.170 1.00 33.33 N ATOM 664 NH2 ARG A 44 -27.463 -12.818 11.149 1.00 23.54 N ATOM 0 H ARG A 44 -24.733 -21.021 10.029 1.00 4.12 H new ATOM 0 HA ARG A 44 -27.531 -20.081 10.314 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -25.759 -18.856 11.560 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -24.918 -18.555 10.052 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -26.805 -17.222 9.216 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -27.748 -17.603 10.643 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -26.043 -16.458 12.067 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -25.115 -16.066 10.634 1.00 30.41 H new ATOM 0 HE ARG A 44 -27.747 -15.094 10.208 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -24.993 -14.498 12.350 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -25.418 -12.801 12.598 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -28.275 -12.924 10.541 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -27.264 -11.916 11.581 1.00 23.54 H new ATOM 678 N SER A 45 -27.862 -20.061 7.860 1.00 20.53 N ATOM 679 CA SER A 45 -28.101 -20.123 6.422 1.00 5.15 C ATOM 680 C SER A 45 -27.880 -18.773 5.744 1.00 72.32 C ATOM 681 O SER A 45 -28.216 -17.713 6.285 1.00 4.10 O ATOM 682 CB SER A 45 -29.518 -20.640 6.153 1.00 43.33 C ATOM 683 OG SER A 45 -29.704 -21.918 6.744 1.00 24.12 O ATOM 0 H SER A 45 -28.698 -20.202 8.427 1.00 20.53 H new ATOM 0 HA SER A 45 -27.377 -20.815 5.992 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.249 -19.938 6.554 1.00 43.33 H new ATOM 0 HB3 SER A 45 -29.691 -20.702 5.079 1.00 43.33 H new ATOM 0 HG SER A 45 -30.615 -22.232 6.564 1.00 24.12 H new ATOM 689 N LEU A 46 -27.303 -18.839 4.550 1.00 30.11 N ATOM 690 CA LEU A 46 -26.993 -17.662 3.755 1.00 41.30 C ATOM 691 C LEU A 46 -28.089 -17.381 2.728 1.00 52.25 C ATOM 692 O LEU A 46 -28.772 -18.300 2.261 1.00 65.25 O ATOM 693 CB LEU A 46 -25.654 -17.866 3.036 1.00 31.30 C ATOM 694 CG LEU A 46 -24.404 -17.702 3.910 1.00 40.51 C ATOM 695 CD1 LEU A 46 -23.150 -18.072 3.130 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.296 -16.271 4.429 1.00 11.43 C ATOM 0 H LEU A 46 -27.036 -19.717 4.105 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.928 -16.805 4.426 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.643 -18.865 2.601 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.594 -17.158 2.209 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.495 -18.376 4.761 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.275 -17.949 3.768 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -23.218 -19.110 2.803 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -23.058 -17.423 2.259 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.403 -16.174 5.047 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -24.231 -15.582 3.587 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -25.177 -16.033 5.025 1.00 11.43 H new ATOM 708 N PRO A 47 -28.262 -16.100 2.359 1.00 40.22 N ATOM 709 CA PRO A 47 -29.204 -15.703 1.315 1.00 35.22 C ATOM 710 C PRO A 47 -28.646 -15.973 -0.087 1.00 3.22 C ATOM 711 O PRO A 47 -27.422 -15.984 -0.297 1.00 43.43 O ATOM 712 CB PRO A 47 -29.388 -14.202 1.562 1.00 55.23 C ATOM 713 CG PRO A 47 -28.108 -13.753 2.189 1.00 33.22 C ATOM 714 CD PRO A 47 -27.552 -14.940 2.941 1.00 72.34 C ATOM 0 HA PRO A 47 -30.139 -16.262 1.356 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -29.579 -13.669 0.630 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -30.237 -14.011 2.218 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.404 -13.412 1.430 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -28.281 -12.914 2.863 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.473 -15.026 2.809 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -27.737 -14.856 4.012 1.00 72.34 H new ATOM 722 N ALA A 48 -29.556 -16.195 -1.039 1.00 24.10 N ATOM 723 CA ALA A 48 -29.187 -16.525 -2.412 1.00 45.31 C ATOM 724 C ALA A 48 -28.181 -15.518 -2.966 1.00 10.30 C ATOM 725 O ALA A 48 -28.406 -14.304 -2.924 1.00 50.42 O ATOM 726 CB ALA A 48 -30.431 -16.587 -3.293 1.00 71.43 C ATOM 0 H ALA A 48 -30.562 -16.151 -0.878 1.00 24.10 H new ATOM 0 HA ALA A 48 -28.711 -17.506 -2.413 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.142 -16.834 -4.314 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.108 -17.352 -2.913 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -30.933 -15.620 -3.282 1.00 71.43 H new ATOM 732 N GLY A 49 -27.077 -16.040 -3.479 1.00 61.20 N ATOM 733 CA GLY A 49 -25.996 -15.205 -3.968 1.00 60.31 C ATOM 734 C GLY A 49 -24.735 -15.401 -3.151 1.00 71.01 C ATOM 735 O GLY A 49 -23.625 -15.368 -3.691 1.00 13.20 O ATOM 0 H GLY A 49 -26.908 -17.042 -3.567 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -25.795 -15.442 -5.013 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.297 -14.158 -3.930 1.00 60.31 H new ATOM 739 N TRP A 50 -24.906 -15.624 -1.848 1.00 52.24 N ATOM 740 CA TRP A 50 -23.770 -15.848 -0.956 1.00 31.12 C ATOM 741 C TRP A 50 -23.342 -17.309 -1.015 1.00 32.34 C ATOM 742 O TRP A 50 -24.185 -18.201 -1.109 1.00 34.24 O ATOM 743 CB TRP A 50 -24.136 -15.461 0.482 1.00 51.44 C ATOM 744 CG TRP A 50 -24.443 -14.001 0.653 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.417 -13.285 0.016 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.774 -13.080 1.523 1.00 52.50 C ATOM 747 NE1 TRP A 50 -25.397 -11.982 0.437 1.00 1.04 N ATOM 748 CE2 TRP A 50 -24.398 -11.829 1.362 1.00 0.44 C ATOM 749 CE3 TRP A 50 -22.713 -13.194 2.426 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -23.994 -10.699 2.066 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -22.311 -12.071 3.124 1.00 43.03 C ATOM 752 CH2 TRP A 50 -22.953 -10.839 2.941 1.00 53.43 C ATOM 0 H TRP A 50 -25.816 -15.654 -1.389 1.00 52.24 H new ATOM 0 HA TRP A 50 -22.939 -15.222 -1.282 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -25.001 -16.045 0.797 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.312 -15.730 1.143 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.103 -13.688 -0.714 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -26.024 -11.245 0.114 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -22.217 -14.142 2.575 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -24.484 -9.747 1.926 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -21.489 -12.144 3.821 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -22.618 -9.980 3.504 1.00 53.43 H new ATOM 763 N GLU A 51 -22.037 -17.553 -0.961 1.00 31.52 N ATOM 764 CA GLU A 51 -21.514 -18.912 -1.041 1.00 65.54 C ATOM 765 C GLU A 51 -20.543 -19.180 0.101 1.00 44.41 C ATOM 766 O GLU A 51 -19.847 -18.263 0.576 1.00 23.22 O ATOM 767 CB GLU A 51 -20.832 -19.151 -2.396 1.00 21.21 C ATOM 768 CG GLU A 51 -19.539 -18.368 -2.575 1.00 31.04 C ATOM 769 CD GLU A 51 -19.039 -18.353 -4.012 1.00 61.44 C ATOM 770 OE1 GLU A 51 -19.588 -17.580 -4.827 1.00 2.31 O ATOM 771 OE2 GLU A 51 -18.077 -19.090 -4.322 1.00 74.23 O ATOM 0 H GLU A 51 -21.324 -16.830 -0.863 1.00 31.52 H new ATOM 0 HA GLU A 51 -22.350 -19.606 -0.951 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.620 -20.215 -2.504 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.524 -18.881 -3.194 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.694 -17.342 -2.241 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.770 -18.799 -1.934 1.00 31.04 H new ATOM 778 N THR A 52 -20.523 -20.441 0.529 1.00 32.54 N ATOM 779 CA THR A 52 -19.663 -20.915 1.604 1.00 63.35 C ATOM 780 C THR A 52 -18.425 -21.598 1.030 1.00 21.15 C ATOM 781 O THR A 52 -18.480 -22.191 -0.050 1.00 10.23 O ATOM 782 CB THR A 52 -20.418 -21.906 2.523 1.00 43.32 C ATOM 783 OG1 THR A 52 -21.092 -22.892 1.728 1.00 14.24 O ATOM 784 CG2 THR A 52 -21.433 -21.187 3.406 1.00 41.04 C ATOM 0 H THR A 52 -21.114 -21.171 0.131 1.00 32.54 H new ATOM 0 HA THR A 52 -19.360 -20.051 2.195 1.00 63.35 H new ATOM 0 HB THR A 52 -19.683 -22.387 3.168 1.00 43.32 H new ATOM 0 HG1 THR A 52 -21.566 -23.517 2.315 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.944 -21.913 4.038 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.918 -20.459 4.033 1.00 41.04 H new ATOM 0 HG23 THR A 52 -22.162 -20.674 2.779 1.00 41.04 H new ATOM 792 N VAL A 53 -17.330 -21.535 1.778 1.00 23.41 N ATOM 793 CA VAL A 53 -16.028 -21.992 1.316 1.00 22.34 C ATOM 794 C VAL A 53 -15.115 -22.338 2.495 1.00 44.25 C ATOM 795 O VAL A 53 -15.297 -21.835 3.626 1.00 74.21 O ATOM 796 CB VAL A 53 -15.328 -20.929 0.410 1.00 51.30 C ATOM 797 CG1 VAL A 53 -15.736 -21.100 -1.053 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.651 -19.511 0.875 1.00 31.43 C ATOM 0 H VAL A 53 -17.322 -21.163 2.728 1.00 23.41 H new ATOM 0 HA VAL A 53 -16.203 -22.890 0.723 1.00 22.34 H new ATOM 0 HB VAL A 53 -14.253 -21.087 0.494 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -15.234 -20.347 -1.661 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -15.450 -22.094 -1.397 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -16.815 -20.981 -1.146 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -15.150 -18.792 0.226 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.728 -19.350 0.831 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -15.305 -19.377 1.900 1.00 31.43 H new ATOM 808 N GLY A 54 -14.149 -23.219 2.219 1.00 3.04 N ATOM 809 CA GLY A 54 -13.141 -23.580 3.191 1.00 22.23 C ATOM 810 C GLY A 54 -13.510 -24.817 3.981 1.00 33.01 C ATOM 811 O GLY A 54 -14.341 -25.619 3.544 1.00 72.20 O ATOM 0 H GLY A 54 -14.053 -23.692 1.321 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -12.193 -23.749 2.680 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.989 -22.747 3.877 1.00 22.23 H new ATOM 815 N GLU A 55 -12.869 -24.974 5.133 1.00 4.43 N ATOM 816 CA GLU A 55 -13.193 -26.032 6.083 1.00 31.03 C ATOM 817 C GLU A 55 -13.978 -25.427 7.245 1.00 24.14 C ATOM 818 O GLU A 55 -13.599 -24.367 7.754 1.00 23.13 O ATOM 819 CB GLU A 55 -11.905 -26.693 6.609 1.00 24.22 C ATOM 820 CG GLU A 55 -12.150 -27.763 7.667 1.00 31.31 C ATOM 821 CD GLU A 55 -10.869 -28.367 8.228 1.00 15.13 C ATOM 822 OE1 GLU A 55 -10.193 -29.132 7.506 1.00 72.41 O ATOM 823 OE2 GLU A 55 -10.549 -28.113 9.409 1.00 54.04 O ATOM 0 H GLU A 55 -12.106 -24.368 5.436 1.00 4.43 H new ATOM 0 HA GLU A 55 -13.793 -26.795 5.586 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -11.369 -27.139 5.772 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -11.257 -25.923 7.028 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -12.726 -27.329 8.484 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -12.758 -28.558 7.235 1.00 31.31 H new ATOM 830 N PRO A 56 -15.098 -26.049 7.666 1.00 15.13 N ATOM 831 CA PRO A 56 -15.835 -25.576 8.831 1.00 1.52 C ATOM 832 C PRO A 56 -15.043 -25.843 10.113 1.00 72.40 C ATOM 833 O PRO A 56 -14.864 -26.990 10.523 1.00 53.12 O ATOM 834 CB PRO A 56 -17.141 -26.373 8.784 1.00 31.21 C ATOM 835 CG PRO A 56 -16.802 -27.618 8.040 1.00 3.01 C ATOM 836 CD PRO A 56 -15.730 -27.237 7.051 1.00 64.45 C ATOM 0 HA PRO A 56 -16.014 -24.501 8.823 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -17.503 -26.598 9.787 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.928 -25.813 8.279 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -16.447 -28.393 8.719 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -17.678 -28.018 7.530 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -15.012 -28.044 6.907 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -16.151 -27.006 6.072 1.00 64.45 H new ATOM 844 N ALA A 57 -14.572 -24.772 10.733 1.00 33.55 N ATOM 845 CA ALA A 57 -13.651 -24.856 11.861 1.00 55.44 C ATOM 846 C ALA A 57 -13.892 -23.702 12.825 1.00 31.23 C ATOM 847 O ALA A 57 -14.662 -22.794 12.526 1.00 52.10 O ATOM 848 CB ALA A 57 -12.206 -24.848 11.365 1.00 52.45 C ATOM 0 H ALA A 57 -14.817 -23.818 10.469 1.00 33.55 H new ATOM 0 HA ALA A 57 -13.829 -25.792 12.391 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.529 -24.911 12.217 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -12.042 -25.702 10.707 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -12.015 -23.926 10.817 1.00 52.45 H new ATOM 854 N THR A 58 -13.236 -23.746 13.977 1.00 61.34 N ATOM 855 CA THR A 58 -13.374 -22.699 14.988 1.00 41.54 C ATOM 856 C THR A 58 -13.012 -21.319 14.420 1.00 53.23 C ATOM 857 O THR A 58 -12.258 -21.219 13.448 1.00 72.34 O ATOM 858 CB THR A 58 -12.496 -22.999 16.229 1.00 32.00 C ATOM 859 OG1 THR A 58 -12.601 -21.929 17.172 1.00 12.31 O ATOM 860 CG2 THR A 58 -11.034 -23.195 15.846 1.00 4.31 C ATOM 0 H THR A 58 -12.599 -24.499 14.238 1.00 61.34 H new ATOM 0 HA THR A 58 -14.421 -22.686 15.292 1.00 41.54 H new ATOM 0 HB THR A 58 -12.859 -23.924 16.676 1.00 32.00 H new ATOM 0 HG1 THR A 58 -12.045 -22.127 17.954 1.00 12.31 H new ATOM 0 HG21 THR A 58 -10.448 -23.403 16.741 1.00 4.31 H new ATOM 0 HG22 THR A 58 -10.948 -24.032 15.153 1.00 4.31 H new ATOM 0 HG23 THR A 58 -10.658 -22.290 15.369 1.00 4.31 H new ATOM 868 N LYS A 59 -13.547 -20.265 15.045 1.00 20.01 N ATOM 869 CA LYS A 59 -13.339 -18.882 14.599 1.00 44.32 C ATOM 870 C LYS A 59 -11.854 -18.598 14.372 1.00 75.31 C ATOM 871 O LYS A 59 -11.477 -17.990 13.364 1.00 55.41 O ATOM 872 CB LYS A 59 -13.911 -17.899 15.635 1.00 22.43 C ATOM 873 CG LYS A 59 -13.811 -16.423 15.237 1.00 75.31 C ATOM 874 CD LYS A 59 -14.582 -16.124 13.954 1.00 22.03 C ATOM 875 CE LYS A 59 -14.624 -14.629 13.641 1.00 60.14 C ATOM 876 NZ LYS A 59 -15.354 -13.854 14.682 1.00 44.44 N ATOM 0 H LYS A 59 -14.136 -20.346 15.874 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.862 -18.748 13.652 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -14.959 -18.144 15.810 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -13.388 -18.043 16.580 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -14.198 -15.802 16.045 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -12.763 -16.154 15.102 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -14.119 -16.655 13.122 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -15.600 -16.503 14.047 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -13.606 -14.249 13.556 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -15.103 -14.476 12.674 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -15.579 -12.907 14.316 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -16.235 -14.348 14.928 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -14.758 -13.765 15.530 1.00 44.44 H new ATOM 890 N GLN A 60 -11.021 -19.060 15.308 1.00 12.52 N ATOM 891 CA GLN A 60 -9.571 -18.903 15.205 1.00 60.11 C ATOM 892 C GLN A 60 -9.060 -19.437 13.864 1.00 73.42 C ATOM 893 O GLN A 60 -8.351 -18.743 13.143 1.00 12.21 O ATOM 894 CB GLN A 60 -8.854 -19.630 16.355 1.00 71.20 C ATOM 895 CG GLN A 60 -7.328 -19.546 16.268 1.00 21.32 C ATOM 896 CD GLN A 60 -6.604 -20.304 17.374 1.00 4.32 C ATOM 897 OE1 GLN A 60 -7.186 -21.399 17.840 1.00 72.30 O flip ATOM 898 NE2 GLN A 60 -5.508 -19.919 17.787 1.00 42.31 N flip ATOM 0 H GLN A 60 -11.330 -19.548 16.149 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.351 -17.837 15.271 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -9.181 -19.205 17.304 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -9.154 -20.678 16.356 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -7.007 -19.937 15.303 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -7.029 -18.498 16.303 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -5.089 -19.071 17.406 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -5.021 -20.449 18.510 1.00 42.31 H new ATOM 907 N GLN A 61 -9.437 -20.667 13.529 1.00 11.51 N ATOM 908 CA GLN A 61 -8.980 -21.295 12.289 1.00 25.23 C ATOM 909 C GLN A 61 -9.605 -20.612 11.077 1.00 25.12 C ATOM 910 O GLN A 61 -8.994 -20.539 10.009 1.00 72.45 O ATOM 911 CB GLN A 61 -9.306 -22.796 12.282 1.00 32.13 C ATOM 912 CG GLN A 61 -8.573 -23.593 13.362 1.00 4.10 C ATOM 913 CD GLN A 61 -7.057 -23.512 13.235 1.00 71.32 C ATOM 914 OE1 GLN A 61 -6.516 -23.375 12.136 1.00 3.32 O ATOM 915 NE2 GLN A 61 -6.364 -23.601 14.360 1.00 15.31 N ATOM 0 H GLN A 61 -10.055 -21.249 14.095 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.898 -21.179 12.233 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -10.380 -22.925 12.415 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -9.053 -23.208 11.305 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -8.870 -23.223 14.343 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -8.881 -24.637 13.308 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -6.849 -23.714 15.250 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -5.345 -23.557 14.336 1.00 15.31 H new ATOM 924 N CYS A 62 -10.817 -20.094 11.258 1.00 12.43 N ATOM 925 CA CYS A 62 -11.537 -19.435 10.175 1.00 63.15 C ATOM 926 C CYS A 62 -10.777 -18.183 9.715 1.00 45.14 C ATOM 927 O CYS A 62 -10.524 -18.011 8.518 1.00 24.33 O ATOM 928 CB CYS A 62 -12.967 -19.084 10.615 1.00 43.44 C ATOM 929 SG CYS A 62 -14.150 -18.929 9.258 1.00 5.43 S ATOM 0 H CYS A 62 -11.320 -20.118 12.145 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.605 -20.120 9.330 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -13.321 -19.852 11.303 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -12.943 -18.146 11.169 1.00 43.44 H new ATOM 0 HG CYS A 62 -14.847 -20.022 9.163 1.00 5.43 H new ATOM 935 N LEU A 63 -10.392 -17.322 10.667 1.00 32.10 N ATOM 936 CA LEU A 63 -9.580 -16.148 10.335 1.00 54.21 C ATOM 937 C LEU A 63 -8.186 -16.587 9.896 1.00 45.12 C ATOM 938 O LEU A 63 -7.695 -16.151 8.852 1.00 0.30 O ATOM 939 CB LEU A 63 -9.514 -15.131 11.509 1.00 51.43 C ATOM 940 CG LEU A 63 -9.193 -15.698 12.910 1.00 12.23 C ATOM 941 CD1 LEU A 63 -7.690 -15.712 13.178 1.00 32.23 C ATOM 942 CD2 LEU A 63 -9.922 -14.904 13.995 1.00 43.32 C ATOM 0 H LEU A 63 -10.626 -17.415 11.656 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.060 -15.629 9.506 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -8.761 -14.381 11.266 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -10.472 -14.614 11.564 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.546 -16.729 12.936 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.501 -16.117 14.172 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.193 -16.333 12.433 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -7.301 -14.696 13.120 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.682 -15.320 14.974 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -9.607 -13.861 13.957 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -10.998 -14.964 13.829 1.00 43.32 H new ATOM 954 N GLN A 64 -7.593 -17.498 10.663 1.00 23.35 N ATOM 955 CA GLN A 64 -6.220 -17.948 10.434 1.00 61.05 C ATOM 956 C GLN A 64 -6.050 -18.503 9.021 1.00 42.03 C ATOM 957 O GLN A 64 -4.979 -18.398 8.422 1.00 43.03 O ATOM 958 CB GLN A 64 -5.832 -19.010 11.471 1.00 61.12 C ATOM 959 CG GLN A 64 -4.360 -19.387 11.447 1.00 33.54 C ATOM 960 CD GLN A 64 -4.026 -20.481 12.446 1.00 74.01 C ATOM 961 OE1 GLN A 64 -3.684 -20.210 13.599 1.00 25.14 O ATOM 962 NE2 GLN A 64 -4.139 -21.727 12.018 1.00 60.21 N ATOM 0 H GLN A 64 -8.048 -17.945 11.459 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.559 -17.088 10.540 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -6.086 -18.643 12.465 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.429 -19.906 11.300 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.089 -19.719 10.445 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.758 -18.505 11.664 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -4.425 -21.912 11.056 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -3.940 -22.503 12.649 1.00 60.21 H new ATOM 971 N ARG A 65 -7.112 -19.097 8.496 1.00 40.34 N ATOM 972 CA ARG A 65 -7.078 -19.679 7.162 1.00 13.52 C ATOM 973 C ARG A 65 -7.020 -18.598 6.082 1.00 14.24 C ATOM 974 O ARG A 65 -6.122 -18.602 5.241 1.00 44.41 O ATOM 975 CB ARG A 65 -8.310 -20.565 6.943 1.00 2.22 C ATOM 976 CG ARG A 65 -8.439 -21.090 5.518 1.00 23.32 C ATOM 977 CD ARG A 65 -9.661 -21.978 5.344 1.00 54.45 C ATOM 978 NE ARG A 65 -9.825 -22.400 3.952 1.00 65.22 N ATOM 979 CZ ARG A 65 -9.703 -23.658 3.529 1.00 14.34 C ATOM 980 NH1 ARG A 65 -9.367 -24.624 4.378 1.00 74.43 N ATOM 981 NH2 ARG A 65 -9.896 -23.943 2.250 1.00 73.25 N ATOM 0 H ARG A 65 -8.008 -19.189 8.974 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.175 -20.284 7.085 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.266 -21.410 7.630 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.205 -19.996 7.194 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.501 -20.250 4.827 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.543 -21.652 5.257 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -9.567 -22.856 5.983 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -10.552 -21.441 5.669 1.00 54.45 H new ATOM 0 HE ARG A 65 -10.047 -21.684 3.260 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -9.201 -24.405 5.360 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -9.275 -25.585 4.047 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -10.137 -23.201 1.593 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -9.804 -24.904 1.922 1.00 73.25 H new ATOM 995 N ILE A 66 -7.959 -17.655 6.124 1.00 5.32 N ATOM 996 CA ILE A 66 -8.091 -16.661 5.053 1.00 74.32 C ATOM 997 C ILE A 66 -6.935 -15.664 5.060 1.00 34.13 C ATOM 998 O ILE A 66 -6.446 -15.259 4.001 1.00 70.50 O ATOM 999 CB ILE A 66 -9.434 -15.892 5.138 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.639 -15.287 6.540 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.593 -16.817 4.773 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -10.872 -14.411 6.663 1.00 42.21 C ATOM 0 H ILE A 66 -8.636 -17.556 6.880 1.00 5.32 H new ATOM 0 HA ILE A 66 -8.068 -17.220 4.118 1.00 74.32 H new ATOM 0 HB ILE A 66 -9.404 -15.069 4.423 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.708 -16.097 7.267 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.760 -14.698 6.802 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.532 -16.266 4.836 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -10.457 -17.187 3.757 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.619 -17.659 5.465 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -10.944 -14.024 7.680 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -10.799 -13.579 5.963 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.761 -15.000 6.435 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.492 -15.289 6.253 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.445 -14.289 6.404 1.00 71.01 C ATOM 1016 C GLU A 67 -4.098 -14.827 5.926 1.00 51.43 C ATOM 1017 O GLU A 67 -3.330 -14.104 5.307 1.00 55.34 O ATOM 1018 CB GLU A 67 -5.360 -13.827 7.863 1.00 61.10 C ATOM 1019 CG GLU A 67 -4.998 -14.943 8.839 1.00 14.42 C ATOM 1020 CD GLU A 67 -5.393 -14.634 10.270 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -6.392 -13.912 10.467 1.00 24.22 O ATOM 1022 OE2 GLU A 67 -4.739 -15.148 11.196 1.00 43.23 O ATOM 0 H GLU A 67 -6.844 -15.665 7.134 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.699 -13.431 5.782 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -4.617 -13.033 7.941 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -6.318 -13.397 8.155 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -5.487 -15.865 8.525 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -3.924 -15.121 8.795 1.00 14.42 H new ATOM 1029 N GLN A 68 -3.829 -16.105 6.188 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.568 -16.729 5.775 1.00 35.25 C ATOM 1031 C GLN A 68 -2.620 -17.152 4.305 1.00 3.20 C ATOM 1032 O GLN A 68 -1.676 -17.751 3.786 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.255 -17.937 6.668 1.00 75.11 C ATOM 1034 CG GLN A 68 -1.986 -17.566 8.125 1.00 72.43 C ATOM 1035 CD GLN A 68 -0.644 -16.877 8.333 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -0.114 -16.214 7.439 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -0.094 -17.021 9.527 1.00 13.54 N ATOM 0 H GLN A 68 -4.465 -16.730 6.684 1.00 2.11 H new ATOM 0 HA GLN A 68 -1.772 -15.993 5.887 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.092 -18.635 6.628 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.386 -18.459 6.268 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -2.782 -16.911 8.479 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -2.022 -18.469 8.735 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -0.564 -17.578 10.241 1.00 13.54 H new ATOM 0 HE22 GLN A 68 0.800 -16.575 9.734 1.00 13.54 H new ATOM 1046 N LEU A 69 -3.743 -16.863 3.655 1.00 70.13 N ATOM 1047 CA LEU A 69 -3.910 -17.127 2.224 1.00 22.31 C ATOM 1048 C LEU A 69 -3.794 -15.836 1.416 1.00 33.43 C ATOM 1049 O LEU A 69 -2.861 -15.662 0.630 1.00 63.24 O ATOM 1050 CB LEU A 69 -5.258 -17.811 1.939 1.00 23.42 C ATOM 1051 CG LEU A 69 -5.368 -19.274 2.406 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -6.755 -19.837 2.102 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -4.282 -20.131 1.756 1.00 42.22 C ATOM 0 H LEU A 69 -4.559 -16.442 4.099 1.00 70.13 H new ATOM 0 HA LEU A 69 -3.111 -17.803 1.918 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.048 -17.234 2.420 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -5.445 -17.775 0.866 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.221 -19.298 3.486 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -6.810 -20.872 2.440 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -7.510 -19.245 2.620 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -6.937 -19.796 1.028 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -4.377 -21.161 2.099 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -4.393 -20.098 0.672 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -3.301 -19.746 2.032 1.00 42.22 H new ATOM 1065 N TRP A 70 -4.760 -14.939 1.617 1.00 4.00 N ATOM 1066 CA TRP A 70 -4.848 -13.687 0.862 1.00 33.32 C ATOM 1067 C TRP A 70 -3.977 -12.603 1.499 1.00 14.11 C ATOM 1068 O TRP A 70 -3.136 -11.989 0.841 1.00 5.44 O ATOM 1069 CB TRP A 70 -6.314 -13.228 0.798 1.00 44.12 C ATOM 1070 CG TRP A 70 -6.550 -12.056 -0.112 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -6.417 -10.730 0.195 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -6.975 -12.109 -1.480 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -6.727 -9.961 -0.897 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -7.070 -10.783 -1.937 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -7.278 -13.151 -2.364 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -7.461 -10.468 -3.233 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -7.666 -12.835 -3.653 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -7.750 -11.505 -4.077 1.00 22.44 C ATOM 0 H TRP A 70 -5.502 -15.059 2.306 1.00 4.00 H new ATOM 0 HA TRP A 70 -4.480 -13.860 -0.149 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -6.931 -14.063 0.465 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -6.646 -12.967 1.803 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -6.112 -10.345 1.157 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -6.706 -8.942 -0.929 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -7.210 -14.181 -2.046 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -7.534 -9.442 -3.562 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -7.908 -13.629 -4.344 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -8.049 -11.292 -5.093 1.00 22.44 H new ATOM 1089 N THR A 71 -4.193 -12.383 2.790 1.00 54.12 N ATOM 1090 CA THR A 71 -3.492 -11.350 3.545 1.00 14.01 C ATOM 1091 C THR A 71 -2.047 -11.766 3.859 1.00 15.51 C ATOM 1092 O THR A 71 -1.245 -10.951 4.316 1.00 20.13 O ATOM 1093 CB THR A 71 -4.250 -11.052 4.862 1.00 13.44 C ATOM 1094 OG1 THR A 71 -5.647 -10.874 4.579 1.00 21.02 O ATOM 1095 CG2 THR A 71 -3.711 -9.800 5.542 1.00 55.35 C ATOM 0 H THR A 71 -4.861 -12.917 3.345 1.00 54.12 H new ATOM 0 HA THR A 71 -3.458 -10.450 2.930 1.00 14.01 H new ATOM 0 HB THR A 71 -4.105 -11.896 5.536 1.00 13.44 H new ATOM 0 HG1 THR A 71 -6.128 -10.687 5.412 1.00 21.02 H new ATOM 0 HG21 THR A 71 -4.265 -9.619 6.463 1.00 55.35 H new ATOM 0 HG22 THR A 71 -2.655 -9.938 5.774 1.00 55.35 H new ATOM 0 HG23 THR A 71 -3.827 -8.945 4.875 1.00 55.35 H new ATOM 1103 N ASP A 72 -1.740 -13.045 3.616 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.471 -13.664 4.026 1.00 73.31 C ATOM 1105 C ASP A 72 0.732 -12.766 3.741 1.00 64.32 C ATOM 1106 O ASP A 72 1.728 -12.800 4.473 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.268 -15.011 3.320 1.00 14.44 C ATOM 1108 CG ASP A 72 0.294 -14.883 1.909 1.00 72.24 C ATOM 1109 OD1 ASP A 72 -0.339 -14.223 1.061 1.00 35.04 O ATOM 1110 OD2 ASP A 72 1.382 -15.441 1.641 1.00 33.45 O ATOM 0 H ASP A 72 -2.367 -13.684 3.127 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.537 -13.816 5.103 1.00 73.31 H new ATOM 0 HB2 ASP A 72 0.406 -15.626 3.916 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -1.222 -15.536 3.276 1.00 14.44 H new