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= -1.05 K(o=-1,f=-5.9!) USER MOD Set 1.2: A 64 GLN : amide:sc= 0 X(o=-1,f=-1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN :FLIP amide:sc= -0.119 F(o=-3!,f=-0.12) USER MOD Single : A 33 ASN : amide:sc= -0.354 K(o=-0.35,f=-1.2) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0.733 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 USER MOD Single : A 58 THR OG1 : rot 180:sc= -2.37! USER MOD Single : A 59 LYS NZ :NH3+ -165:sc= -0.0676 (180deg=-0.438) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 CYS SG : rot 95:sc= -1.29 USER MOD Single : A 68 GLN : amide:sc= 0.709 K(o=0.71,f=-0.61) USER MOD Single : A 71 THR OG1 : rot 180:sc=-0.00424 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -18.163 -23.262 14.936 1.00 21.21 N ATOM 364 CA LEU A 26 -17.741 -23.483 13.559 1.00 15.43 C ATOM 365 C LEU A 26 -18.126 -22.316 12.669 1.00 11.11 C ATOM 366 O LEU A 26 -19.224 -21.756 12.764 1.00 33.23 O ATOM 367 CB LEU A 26 -18.299 -24.786 12.968 1.00 3.44 C ATOM 368 CG LEU A 26 -17.686 -26.087 13.509 1.00 42.43 C ATOM 369 CD1 LEU A 26 -16.165 -25.992 13.576 1.00 63.11 C ATOM 370 CD2 LEU A 26 -18.279 -26.456 14.869 1.00 21.13 C ATOM 0 HA LEU A 26 -16.655 -23.570 13.591 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -19.374 -24.812 13.147 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -18.156 -24.762 11.888 1.00 3.44 H new ATOM 0 HG LEU A 26 -17.938 -26.887 12.813 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -15.759 -26.927 13.962 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -15.768 -25.809 12.578 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -15.880 -25.172 14.236 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -17.825 -27.381 15.225 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -18.080 -25.656 15.582 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -19.356 -26.595 14.771 1.00 21.13 H new ATOM 382 N TYR A 27 -17.196 -21.973 11.810 1.00 5.01 N ATOM 383 CA TYR A 27 -17.336 -20.923 10.832 1.00 1.23 C ATOM 384 C TYR A 27 -16.871 -21.447 9.483 1.00 21.45 C ATOM 385 O TYR A 27 -16.170 -22.471 9.406 1.00 35.30 O ATOM 386 CB TYR A 27 -16.493 -19.692 11.230 1.00 52.12 C ATOM 387 CG TYR A 27 -17.195 -18.706 12.149 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.619 -19.077 13.421 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.422 -17.394 11.741 1.00 22.21 C ATOM 390 CE1 TYR A 27 -18.252 -18.172 14.252 1.00 54.23 C ATOM 391 CE2 TYR A 27 -18.054 -16.488 12.569 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.467 -16.881 13.821 1.00 13.21 C ATOM 393 OH TYR A 27 -19.095 -15.977 14.646 1.00 30.44 O ATOM 0 H TYR A 27 -16.288 -22.435 11.772 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.381 -20.619 10.778 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.582 -20.037 11.719 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.190 -19.169 10.323 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -17.451 -20.087 13.764 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.098 -17.080 10.760 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -18.577 -18.476 15.236 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.223 -15.475 12.235 1.00 1.01 H new ATOM 0 HH TYR A 27 -19.167 -15.113 14.190 1.00 30.44 H new ATOM 403 N PHE A 28 -17.286 -20.752 8.439 1.00 71.32 N ATOM 404 CA PHE A 28 -16.826 -20.995 7.086 1.00 10.14 C ATOM 405 C PHE A 28 -16.390 -19.673 6.477 1.00 42.44 C ATOM 406 O PHE A 28 -16.788 -18.605 6.954 1.00 44.14 O ATOM 407 CB PHE A 28 -17.942 -21.627 6.225 1.00 40.34 C ATOM 408 CG PHE A 28 -17.700 -23.073 5.885 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.496 -23.470 5.335 1.00 74.33 C ATOM 410 CD2 PHE A 28 -18.667 -24.038 6.127 1.00 65.42 C ATOM 411 CE1 PHE A 28 -16.266 -24.792 5.026 1.00 21.32 C ATOM 412 CE2 PHE A 28 -18.430 -25.366 5.813 1.00 62.14 C ATOM 413 CZ PHE A 28 -17.233 -25.735 5.264 1.00 60.33 C ATOM 0 H PHE A 28 -17.962 -19.992 8.510 1.00 71.32 H new ATOM 0 HA PHE A 28 -15.990 -21.693 7.114 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -18.890 -21.542 6.756 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.042 -21.058 5.301 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.727 -22.736 5.145 1.00 74.33 H new ATOM 0 HD2 PHE A 28 -19.612 -23.751 6.564 1.00 65.42 H new ATOM 0 HE1 PHE A 28 -15.321 -25.087 4.595 1.00 21.32 H new ATOM 0 HE2 PHE A 28 -19.190 -26.110 6.002 1.00 62.14 H new ATOM 0 HZ PHE A 28 -17.049 -26.770 5.018 1.00 60.33 H new ATOM 423 N VAL A 29 -15.581 -19.738 5.432 1.00 31.31 N ATOM 424 CA VAL A 29 -15.201 -18.550 4.695 1.00 3.35 C ATOM 425 C VAL A 29 -16.218 -18.355 3.584 1.00 63.31 C ATOM 426 O VAL A 29 -16.404 -19.242 2.772 1.00 22.10 O ATOM 427 CB VAL A 29 -13.772 -18.692 4.115 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.458 -17.573 3.130 1.00 63.55 C ATOM 429 CG2 VAL A 29 -12.737 -18.732 5.240 1.00 71.30 C ATOM 0 H VAL A 29 -15.176 -20.604 5.077 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.191 -17.683 5.356 1.00 3.35 H new ATOM 0 HB VAL A 29 -13.725 -19.634 3.569 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.448 -17.703 2.742 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.170 -17.604 2.305 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.531 -16.611 3.637 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -11.739 -18.832 4.813 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -12.793 -17.810 5.819 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -12.940 -19.582 5.891 1.00 71.30 H new ATOM 439 N VAL A 30 -16.904 -17.224 3.561 1.00 64.44 N ATOM 440 CA VAL A 30 -18.016 -17.037 2.632 1.00 74.31 C ATOM 441 C VAL A 30 -17.848 -15.784 1.789 1.00 41.10 C ATOM 442 O VAL A 30 -17.065 -14.885 2.125 1.00 44.12 O ATOM 443 CB VAL A 30 -19.374 -16.960 3.375 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.612 -18.222 4.204 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.447 -15.701 4.241 1.00 64.13 C ATOM 0 H VAL A 30 -16.716 -16.426 4.167 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.011 -17.909 1.977 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.169 -16.898 2.632 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.571 -18.145 4.716 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.620 -19.092 3.548 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -18.815 -18.330 4.940 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.408 -15.667 4.753 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.644 -15.719 4.978 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -19.341 -14.819 3.610 1.00 64.13 H new ATOM 455 N ARG A 31 -18.574 -15.760 0.676 1.00 74.21 N ATOM 456 CA ARG A 31 -18.618 -14.592 -0.202 1.00 61.34 C ATOM 457 C ARG A 31 -19.715 -14.757 -1.241 1.00 65.32 C ATOM 458 O ARG A 31 -20.290 -15.836 -1.368 1.00 35.24 O ATOM 459 CB ARG A 31 -17.270 -14.371 -0.908 1.00 41.42 C ATOM 460 CG ARG A 31 -16.728 -15.596 -1.647 1.00 24.13 C ATOM 461 CD ARG A 31 -15.639 -15.212 -2.649 1.00 34.43 C ATOM 462 NE ARG A 31 -14.790 -16.345 -3.030 1.00 52.03 N ATOM 463 CZ ARG A 31 -15.209 -17.439 -3.669 1.00 70.33 C ATOM 464 NH1 ARG A 31 -16.470 -17.551 -4.060 1.00 13.04 N ATOM 465 NH2 ARG A 31 -14.353 -18.420 -3.922 1.00 53.34 N ATOM 0 H ARG A 31 -19.145 -16.543 0.357 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.829 -13.720 0.417 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -17.378 -13.552 -1.620 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.535 -14.055 -0.168 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -16.326 -16.308 -0.926 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -17.543 -16.097 -2.169 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -16.105 -14.797 -3.543 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -15.017 -14.427 -2.219 1.00 34.43 H new ATOM 0 HE ARG A 31 -13.801 -16.293 -2.787 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -17.131 -16.797 -3.873 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -16.780 -18.391 -4.548 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -13.380 -18.336 -3.628 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -14.668 -19.258 -4.410 1.00 53.34 H new ATOM 479 N ASN A 32 -20.010 -13.693 -1.982 1.00 2.23 N ATOM 480 CA ASN A 32 -20.877 -13.820 -3.149 1.00 31.43 C ATOM 481 C ASN A 32 -20.432 -12.866 -4.251 1.00 1.13 C ATOM 482 O ASN A 32 -20.115 -11.713 -3.981 1.00 32.34 O ATOM 483 CB ASN A 32 -22.353 -13.547 -2.778 1.00 44.45 C ATOM 484 CG ASN A 32 -22.652 -12.101 -2.368 1.00 22.14 C ATOM 485 OD1 ASN A 32 -21.730 -11.455 -1.664 1.00 21.30 O flip ATOM 486 ND2 ASN A 32 -23.731 -11.576 -2.662 1.00 21.21 N flip ATOM 0 H ASN A 32 -19.669 -12.749 -1.800 1.00 2.23 H new ATOM 0 HA ASN A 32 -20.798 -14.844 -3.513 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -22.982 -13.806 -3.630 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.636 -14.209 -1.959 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -24.421 -12.097 -3.204 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -23.932 -10.622 -2.363 1.00 21.21 H new ATOM 493 N ASN A 33 -20.478 -13.370 -5.490 1.00 42.50 N ATOM 494 CA ASN A 33 -20.154 -12.629 -6.732 1.00 1.24 C ATOM 495 C ASN A 33 -19.080 -11.517 -6.578 1.00 14.24 C ATOM 496 O ASN A 33 -18.984 -10.632 -7.428 1.00 32.20 O ATOM 497 CB ASN A 33 -21.453 -12.032 -7.312 1.00 73.12 C ATOM 498 CG ASN A 33 -21.323 -11.627 -8.775 1.00 2.33 C ATOM 499 OD1 ASN A 33 -20.568 -12.236 -9.538 1.00 42.53 O ATOM 500 ND2 ASN A 33 -22.063 -10.605 -9.178 1.00 65.15 N ATOM 0 H ASN A 33 -20.750 -14.336 -5.670 1.00 42.50 H new ATOM 0 HA ASN A 33 -19.708 -13.357 -7.410 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -22.257 -12.761 -7.213 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -21.739 -11.160 -6.724 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -22.021 -10.296 -10.149 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -22.675 -10.127 -8.517 1.00 65.15 H new ATOM 507 N GLU A 34 -18.259 -11.566 -5.528 1.00 12.12 N ATOM 508 CA GLU A 34 -17.330 -10.467 -5.228 1.00 15.25 C ATOM 509 C GLU A 34 -15.865 -10.869 -5.417 1.00 55.43 C ATOM 510 O GLU A 34 -15.024 -10.036 -5.761 1.00 11.43 O ATOM 511 CB GLU A 34 -17.556 -9.983 -3.793 1.00 31.40 C ATOM 512 CG GLU A 34 -17.299 -11.054 -2.738 1.00 45.21 C ATOM 513 CD GLU A 34 -17.784 -10.644 -1.359 1.00 55.45 C ATOM 514 OE1 GLU A 34 -17.157 -9.752 -0.744 1.00 52.32 O ATOM 515 OE2 GLU A 34 -18.794 -11.208 -0.888 1.00 70.25 O ATOM 0 H GLU A 34 -18.215 -12.347 -4.873 1.00 12.12 H new ATOM 0 HA GLU A 34 -17.536 -9.663 -5.934 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.904 -9.131 -3.599 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -18.582 -9.628 -3.696 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -17.797 -11.977 -3.034 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -16.231 -11.267 -2.695 1.00 45.21 H new ATOM 522 N GLY A 35 -15.560 -12.138 -5.162 1.00 13.30 N ATOM 523 CA GLY A 35 -14.182 -12.611 -5.229 1.00 3.53 C ATOM 524 C GLY A 35 -13.408 -12.351 -3.939 1.00 21.20 C ATOM 525 O GLY A 35 -12.415 -13.026 -3.658 1.00 11.05 O ATOM 0 H GLY A 35 -16.243 -12.852 -4.909 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -14.179 -13.680 -5.441 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -13.673 -12.120 -6.059 1.00 3.53 H new ATOM 529 N GLN A 36 -13.868 -11.378 -3.151 1.00 72.42 N ATOM 530 CA GLN A 36 -13.262 -11.071 -1.855 1.00 74.31 C ATOM 531 C GLN A 36 -13.768 -12.077 -0.819 1.00 21.04 C ATOM 532 O GLN A 36 -14.812 -12.694 -1.025 1.00 51.11 O ATOM 533 CB GLN A 36 -13.607 -9.630 -1.440 1.00 41.20 C ATOM 534 CG GLN A 36 -12.820 -9.114 -0.240 1.00 14.33 C ATOM 535 CD GLN A 36 -13.129 -7.658 0.076 1.00 24.11 C ATOM 536 OE1 GLN A 36 -14.020 -7.357 0.867 1.00 61.54 O ATOM 537 NE2 GLN A 36 -12.407 -6.744 -0.555 1.00 51.11 N ATOM 0 H GLN A 36 -14.663 -10.786 -3.390 1.00 72.42 H new ATOM 0 HA GLN A 36 -12.177 -11.149 -1.923 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -13.429 -8.968 -2.288 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -14.671 -9.576 -1.212 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -13.048 -9.728 0.631 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -11.753 -9.222 -0.436 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -11.675 -7.032 -1.205 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -12.583 -5.753 -0.391 1.00 51.11 H new ATOM 546 N TYR A 37 -13.041 -12.255 0.282 1.00 44.03 N ATOM 547 CA TYR A 37 -13.377 -13.292 1.260 1.00 31.33 C ATOM 548 C TYR A 37 -13.858 -12.718 2.586 1.00 72.14 C ATOM 549 O TYR A 37 -13.330 -11.716 3.074 1.00 73.10 O ATOM 550 CB TYR A 37 -12.176 -14.222 1.492 1.00 65.43 C ATOM 551 CG TYR A 37 -12.054 -15.290 0.427 1.00 23.52 C ATOM 552 CD1 TYR A 37 -13.109 -16.161 0.207 1.00 60.30 C ATOM 553 CD2 TYR A 37 -10.914 -15.426 -0.361 1.00 24.31 C ATOM 554 CE1 TYR A 37 -13.040 -17.139 -0.760 1.00 72.34 C ATOM 555 CE2 TYR A 37 -10.837 -16.402 -1.341 1.00 24.44 C ATOM 556 CZ TYR A 37 -11.905 -17.257 -1.533 1.00 11.32 C ATOM 557 OH TYR A 37 -11.853 -18.227 -2.512 1.00 0.35 O ATOM 0 H TYR A 37 -12.220 -11.699 0.520 1.00 44.03 H new ATOM 0 HA TYR A 37 -14.204 -13.863 0.839 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.261 -13.630 1.514 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.272 -14.697 2.468 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -14.003 -16.071 0.806 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -10.078 -14.761 -0.206 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -13.872 -17.811 -0.912 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -9.950 -16.494 -1.950 1.00 24.44 H new ATOM 0 HH TYR A 37 -10.988 -18.182 -2.971 1.00 0.35 H new ATOM 567 N SER A 38 -14.866 -13.379 3.154 1.00 71.15 N ATOM 568 CA SER A 38 -15.381 -13.053 4.473 1.00 73.51 C ATOM 569 C SER A 38 -15.561 -14.340 5.279 1.00 12.10 C ATOM 570 O SER A 38 -15.258 -15.428 4.783 1.00 11.10 O ATOM 571 CB SER A 38 -16.719 -12.315 4.348 1.00 52.44 C ATOM 572 OG SER A 38 -16.601 -11.178 3.509 1.00 71.45 O ATOM 0 H SER A 38 -15.347 -14.159 2.706 1.00 71.15 H new ATOM 0 HA SER A 38 -14.673 -12.403 4.987 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.474 -12.991 3.945 1.00 52.44 H new ATOM 0 HB3 SER A 38 -17.061 -12.007 5.336 1.00 52.44 H new ATOM 0 HG SER A 38 -17.469 -10.727 3.445 1.00 71.45 H new ATOM 578 N VAL A 39 -16.043 -14.225 6.514 1.00 63.03 N ATOM 579 CA VAL A 39 -16.324 -15.397 7.346 1.00 5.30 C ATOM 580 C VAL A 39 -17.772 -15.381 7.829 1.00 14.12 C ATOM 581 O VAL A 39 -18.414 -14.326 7.858 1.00 3.12 O ATOM 582 CB VAL A 39 -15.358 -15.495 8.557 1.00 35.10 C ATOM 583 CG1 VAL A 39 -13.935 -15.795 8.085 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.399 -14.216 9.395 1.00 24.42 C ATOM 0 H VAL A 39 -16.248 -13.332 6.963 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.166 -16.278 6.723 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.688 -16.318 9.191 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.272 -15.860 8.947 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -13.923 -16.742 7.545 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.595 -14.997 7.425 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -14.713 -14.311 10.237 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -15.102 -13.368 8.779 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.411 -14.057 9.767 1.00 24.42 H new ATOM 594 N TRP A 40 -18.280 -16.553 8.197 1.00 31.10 N ATOM 595 CA TRP A 40 -19.689 -16.720 8.549 1.00 74.31 C ATOM 596 C TRP A 40 -19.862 -17.919 9.479 1.00 25.31 C ATOM 597 O TRP A 40 -19.142 -18.906 9.352 1.00 1.51 O ATOM 598 CB TRP A 40 -20.489 -16.910 7.257 1.00 25.04 C ATOM 599 CG TRP A 40 -21.926 -17.270 7.444 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.952 -16.422 7.730 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.500 -18.574 7.320 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.130 -17.122 7.807 1.00 4.55 N ATOM 603 CE2 TRP A 40 -23.877 -18.441 7.555 1.00 73.33 C ATOM 604 CE3 TRP A 40 -21.980 -19.841 7.036 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -24.744 -19.519 7.511 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -22.844 -20.918 6.995 1.00 51.14 C ATOM 607 CH2 TRP A 40 -24.215 -20.751 7.228 1.00 71.21 C ATOM 0 H TRP A 40 -17.731 -17.411 8.260 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.053 -15.838 9.076 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.435 -15.989 6.677 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.010 -17.689 6.664 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.853 -15.356 7.875 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -25.045 -16.723 8.018 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -20.924 -19.975 6.852 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -25.801 -19.393 7.693 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -22.457 -21.903 6.780 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -24.868 -21.610 7.184 1.00 71.21 H new ATOM 618 N MET A 41 -20.807 -17.826 10.411 1.00 15.53 N ATOM 619 CA MET A 41 -21.014 -18.875 11.413 1.00 1.22 C ATOM 620 C MET A 41 -21.846 -20.025 10.848 1.00 72.33 C ATOM 621 O MET A 41 -22.953 -19.815 10.345 1.00 71.32 O ATOM 622 CB MET A 41 -21.705 -18.302 12.660 1.00 42.31 C ATOM 623 CG MET A 41 -21.900 -19.322 13.777 1.00 31.15 C ATOM 624 SD MET A 41 -22.728 -18.627 15.222 1.00 32.11 S ATOM 625 CE MET A 41 -22.678 -20.027 16.341 1.00 73.30 C ATOM 0 H MET A 41 -21.444 -17.034 10.496 1.00 15.53 H new ATOM 0 HA MET A 41 -20.033 -19.261 11.691 1.00 1.22 H new ATOM 0 HB2 MET A 41 -21.115 -17.468 13.041 1.00 42.31 H new ATOM 0 HB3 MET A 41 -22.677 -17.900 12.373 1.00 42.31 H new ATOM 0 HG2 MET A 41 -22.483 -20.161 13.398 1.00 31.15 H new ATOM 0 HG3 MET A 41 -20.929 -19.717 14.075 1.00 31.15 H new ATOM 0 HE1 MET A 41 -23.153 -19.756 17.284 1.00 73.30 H new ATOM 0 HE2 MET A 41 -23.209 -20.868 15.895 1.00 73.30 H new ATOM 0 HE3 MET A 41 -21.641 -20.309 16.525 1.00 73.30 H new ATOM 635 N ASP A 42 -21.308 -21.238 10.946 1.00 51.30 N ATOM 636 CA ASP A 42 -22.005 -22.441 10.491 1.00 11.42 C ATOM 637 C ASP A 42 -23.143 -22.795 11.449 1.00 34.45 C ATOM 638 O ASP A 42 -23.002 -22.659 12.669 1.00 34.15 O ATOM 639 CB ASP A 42 -21.024 -23.619 10.381 1.00 70.44 C ATOM 640 CG ASP A 42 -21.708 -24.922 9.985 1.00 62.11 C ATOM 641 OD1 ASP A 42 -22.017 -25.102 8.788 1.00 14.52 O ATOM 642 OD2 ASP A 42 -21.938 -25.774 10.869 1.00 62.33 O ATOM 0 H ASP A 42 -20.384 -21.416 11.340 1.00 51.30 H new ATOM 0 HA ASP A 42 -22.426 -22.241 9.506 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -20.256 -23.379 9.646 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -20.518 -23.755 11.337 1.00 70.44 H new ATOM 647 N GLY A 43 -24.258 -23.262 10.895 1.00 43.50 N ATOM 648 CA GLY A 43 -25.443 -23.558 11.689 1.00 3.14 C ATOM 649 C GLY A 43 -26.563 -22.577 11.406 1.00 31.24 C ATOM 650 O GLY A 43 -27.678 -22.723 11.907 1.00 3.04 O ATOM 0 H GLY A 43 -24.364 -23.443 9.897 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -25.783 -24.571 11.473 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.189 -23.526 12.749 1.00 3.14 H new ATOM 654 N ARG A 44 -26.252 -21.572 10.596 1.00 4.12 N ATOM 655 CA ARG A 44 -27.208 -20.543 10.197 1.00 32.44 C ATOM 656 C ARG A 44 -27.590 -20.744 8.727 1.00 64.22 C ATOM 657 O ARG A 44 -26.948 -21.525 8.021 1.00 52.23 O ATOM 658 CB ARG A 44 -26.560 -19.167 10.426 1.00 0.23 C ATOM 659 CG ARG A 44 -27.372 -17.964 9.945 1.00 25.34 C ATOM 660 CD ARG A 44 -26.622 -16.665 10.214 1.00 30.41 C ATOM 661 NE ARG A 44 -27.284 -15.493 9.636 1.00 65.32 N ATOM 662 CZ ARG A 44 -27.080 -14.243 10.055 1.00 41.11 C ATOM 663 NH1 ARG A 44 -26.286 -14.005 11.092 1.00 33.33 N ATOM 664 NH2 ARG A 44 -27.671 -13.233 9.435 1.00 23.54 N ATOM 0 H ARG A 44 -25.323 -21.446 10.194 1.00 4.12 H new ATOM 0 HA ARG A 44 -28.120 -20.608 10.790 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -26.368 -19.049 11.492 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -25.593 -19.153 9.924 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -27.574 -18.059 8.878 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -28.337 -17.944 10.452 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -26.522 -16.525 11.290 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -25.613 -16.743 9.808 1.00 30.41 H new ATOM 0 HE ARG A 44 -27.939 -15.641 8.868 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -25.829 -14.780 11.572 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -26.133 -13.047 11.408 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -28.282 -13.411 8.638 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -27.516 -12.277 9.755 1.00 23.54 H new ATOM 678 N SER A 45 -28.648 -20.083 8.268 1.00 20.53 N ATOM 679 CA SER A 45 -29.018 -20.123 6.855 1.00 5.15 C ATOM 680 C SER A 45 -28.477 -18.894 6.123 1.00 72.32 C ATOM 681 O SER A 45 -28.866 -17.760 6.419 1.00 4.10 O ATOM 682 CB SER A 45 -30.543 -20.211 6.705 1.00 43.33 C ATOM 683 OG SER A 45 -31.064 -21.319 7.430 1.00 24.12 O ATOM 0 H SER A 45 -29.263 -19.515 8.850 1.00 20.53 H new ATOM 0 HA SER A 45 -28.574 -21.012 6.406 1.00 5.15 H new ATOM 0 HB2 SER A 45 -31.001 -19.289 7.064 1.00 43.33 H new ATOM 0 HB3 SER A 45 -30.803 -20.307 5.651 1.00 43.33 H new ATOM 0 HG SER A 45 -32.037 -21.353 7.321 1.00 24.12 H new ATOM 689 N LEU A 46 -27.559 -19.126 5.185 1.00 30.11 N ATOM 690 CA LEU A 46 -27.009 -18.053 4.361 1.00 41.30 C ATOM 691 C LEU A 46 -28.062 -17.522 3.391 1.00 52.25 C ATOM 692 O LEU A 46 -28.833 -18.294 2.813 1.00 65.25 O ATOM 693 CB LEU A 46 -25.765 -18.534 3.584 1.00 31.30 C ATOM 694 CG LEU A 46 -24.416 -18.235 4.258 1.00 40.51 C ATOM 695 CD1 LEU A 46 -23.257 -18.810 3.453 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.229 -16.730 4.454 1.00 11.43 C ATOM 0 H LEU A 46 -27.181 -20.050 4.977 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.708 -17.244 5.026 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.846 -19.610 3.431 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.771 -18.070 2.598 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.422 -18.716 5.236 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.317 -18.582 3.955 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -23.372 -19.891 3.371 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -23.252 -18.369 2.456 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.268 -16.542 4.932 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -24.256 -16.231 3.485 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -25.030 -16.343 5.084 1.00 11.43 H new ATOM 708 N PRO A 47 -28.116 -16.193 3.213 1.00 40.22 N ATOM 709 CA PRO A 47 -29.030 -15.571 2.258 1.00 35.22 C ATOM 710 C PRO A 47 -28.683 -15.947 0.811 1.00 3.22 C ATOM 711 O PRO A 47 -27.503 -15.975 0.427 1.00 43.43 O ATOM 712 CB PRO A 47 -28.870 -14.061 2.505 1.00 55.23 C ATOM 713 CG PRO A 47 -27.585 -13.897 3.253 1.00 33.22 C ATOM 714 CD PRO A 47 -27.295 -15.207 3.939 1.00 72.34 C ATOM 0 HA PRO A 47 -30.058 -15.905 2.396 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -28.846 -13.513 1.563 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -29.709 -13.669 3.080 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -26.776 -13.632 2.573 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -27.665 -13.091 3.982 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.235 -15.457 3.886 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -27.561 -15.169 4.995 1.00 72.34 H new ATOM 722 N ALA A 48 -29.726 -16.249 0.029 1.00 24.10 N ATOM 723 CA ALA A 48 -29.583 -16.669 -1.364 1.00 45.31 C ATOM 724 C ALA A 48 -28.569 -15.801 -2.110 1.00 10.30 C ATOM 725 O ALA A 48 -28.684 -14.570 -2.132 1.00 50.42 O ATOM 726 CB ALA A 48 -30.939 -16.627 -2.064 1.00 71.43 C ATOM 0 H ALA A 48 -30.694 -16.208 0.348 1.00 24.10 H new ATOM 0 HA ALA A 48 -29.208 -17.693 -1.371 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.823 -16.941 -3.101 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.631 -17.299 -1.557 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -31.332 -15.611 -2.035 1.00 71.43 H new ATOM 732 N GLY A 49 -27.574 -16.454 -2.702 1.00 61.20 N ATOM 733 CA GLY A 49 -26.522 -15.754 -3.417 1.00 60.31 C ATOM 734 C GLY A 49 -25.172 -15.946 -2.759 1.00 71.01 C ATOM 735 O GLY A 49 -24.144 -16.018 -3.440 1.00 13.20 O ATOM 0 H GLY A 49 -27.477 -17.469 -2.698 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -26.480 -16.113 -4.445 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.757 -14.691 -3.461 1.00 60.31 H new ATOM 739 N TRP A 50 -25.174 -16.040 -1.431 1.00 52.24 N ATOM 740 CA TRP A 50 -23.940 -16.232 -0.673 1.00 31.12 C ATOM 741 C TRP A 50 -23.478 -17.685 -0.752 1.00 32.34 C ATOM 742 O TRP A 50 -24.291 -18.609 -0.681 1.00 34.24 O ATOM 743 CB TRP A 50 -24.138 -15.827 0.791 1.00 51.44 C ATOM 744 CG TRP A 50 -24.280 -14.345 0.989 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.327 -13.560 0.599 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.344 -13.473 1.633 1.00 52.50 C ATOM 747 NE1 TRP A 50 -25.097 -12.255 0.960 1.00 1.04 N ATOM 748 CE2 TRP A 50 -23.886 -12.177 1.594 1.00 0.44 C ATOM 749 CE3 TRP A 50 -22.097 -13.665 2.237 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -23.227 -11.076 2.138 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -21.444 -12.573 2.777 1.00 43.03 C ATOM 752 CH2 TRP A 50 -22.010 -11.292 2.724 1.00 53.43 C ATOM 0 H TRP A 50 -26.016 -15.986 -0.858 1.00 52.24 H new ATOM 0 HA TRP A 50 -23.172 -15.596 -1.114 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -25.026 -16.324 1.180 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.291 -16.184 1.376 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.207 -13.914 0.082 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -25.726 -11.471 0.784 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -21.653 -14.648 2.281 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -23.661 -10.088 2.098 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -20.482 -12.709 3.248 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -21.475 -10.459 3.154 1.00 53.43 H new ATOM 763 N GLU A 51 -22.170 -17.881 -0.888 1.00 31.52 N ATOM 764 CA GLU A 51 -21.598 -19.217 -1.002 1.00 65.54 C ATOM 765 C GLU A 51 -20.495 -19.419 0.034 1.00 44.41 C ATOM 766 O GLU A 51 -19.866 -18.448 0.497 1.00 23.22 O ATOM 767 CB GLU A 51 -21.038 -19.455 -2.411 1.00 21.21 C ATOM 768 CG GLU A 51 -19.832 -18.587 -2.747 1.00 31.04 C ATOM 769 CD GLU A 51 -19.299 -18.829 -4.148 1.00 61.44 C ATOM 770 OE1 GLU A 51 -19.865 -18.267 -5.110 1.00 2.31 O ATOM 771 OE2 GLU A 51 -18.310 -19.577 -4.292 1.00 74.23 O ATOM 0 H GLU A 51 -21.484 -17.127 -0.922 1.00 31.52 H new ATOM 0 HA GLU A 51 -22.394 -19.938 -0.817 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.758 -20.504 -2.508 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.825 -19.266 -3.141 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -20.107 -17.537 -2.645 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -19.039 -18.780 -2.024 1.00 31.04 H new ATOM 778 N THR A 52 -20.261 -20.692 0.353 1.00 32.54 N ATOM 779 CA THR A 52 -19.316 -21.104 1.384 1.00 63.35 C ATOM 780 C THR A 52 -18.029 -21.651 0.764 1.00 21.15 C ATOM 781 O THR A 52 -18.038 -22.163 -0.359 1.00 10.23 O ATOM 782 CB THR A 52 -19.938 -22.192 2.291 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.480 -23.253 1.487 1.00 14.24 O ATOM 784 CG2 THR A 52 -21.036 -21.613 3.178 1.00 41.04 C ATOM 0 H THR A 52 -20.730 -21.474 -0.105 1.00 32.54 H new ATOM 0 HA THR A 52 -19.079 -20.223 1.980 1.00 63.35 H new ATOM 0 HB THR A 52 -19.148 -22.584 2.932 1.00 43.32 H new ATOM 0 HG1 THR A 52 -20.870 -23.938 2.069 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.453 -22.403 3.803 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.617 -20.831 3.812 1.00 41.04 H new ATOM 0 HG23 THR A 52 -21.823 -21.191 2.554 1.00 41.04 H new ATOM 792 N VAL A 53 -16.933 -21.538 1.510 1.00 23.41 N ATOM 793 CA VAL A 53 -15.615 -21.999 1.079 1.00 22.34 C ATOM 794 C VAL A 53 -14.692 -22.154 2.292 1.00 44.25 C ATOM 795 O VAL A 53 -14.953 -21.599 3.374 1.00 74.21 O ATOM 796 CB VAL A 53 -14.938 -21.046 0.031 1.00 51.30 C ATOM 797 CG1 VAL A 53 -14.921 -21.686 -1.359 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.624 -19.679 -0.030 1.00 31.43 C ATOM 0 H VAL A 53 -16.934 -21.120 2.440 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.769 -22.960 0.589 1.00 22.34 H new ATOM 0 HB VAL A 53 -13.912 -20.890 0.363 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -14.447 -21.006 -2.067 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -14.361 -22.620 -1.323 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -15.943 -21.888 -1.679 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -15.122 -19.053 -0.768 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.668 -19.808 -0.314 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -15.570 -19.201 0.948 1.00 31.43 H new ATOM 808 N GLY A 54 -13.617 -22.909 2.097 1.00 3.04 N ATOM 809 CA GLY A 54 -12.665 -23.162 3.155 1.00 22.23 C ATOM 810 C GLY A 54 -12.980 -24.434 3.906 1.00 33.01 C ATOM 811 O GLY A 54 -13.672 -25.315 3.386 1.00 72.20 O ATOM 0 H GLY A 54 -13.388 -23.356 1.209 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.662 -23.229 2.732 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.663 -22.322 3.849 1.00 22.23 H new ATOM 815 N GLU A 55 -12.456 -24.537 5.115 1.00 4.43 N ATOM 816 CA GLU A 55 -12.721 -25.648 5.995 1.00 31.03 C ATOM 817 C GLU A 55 -13.587 -25.172 7.162 1.00 24.14 C ATOM 818 O GLU A 55 -13.370 -24.079 7.690 1.00 23.13 O ATOM 819 CB GLU A 55 -11.391 -26.228 6.503 1.00 24.22 C ATOM 820 CG GLU A 55 -10.548 -25.281 7.368 1.00 31.31 C ATOM 821 CD GLU A 55 -9.889 -24.159 6.574 1.00 15.13 C ATOM 822 OE1 GLU A 55 -8.791 -24.385 6.023 1.00 54.04 O ATOM 823 OE2 GLU A 55 -10.473 -23.057 6.493 1.00 72.41 O ATOM 0 H GLU A 55 -11.827 -23.839 5.513 1.00 4.43 H new ATOM 0 HA GLU A 55 -13.257 -26.431 5.458 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -11.603 -27.128 7.080 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -10.795 -26.534 5.643 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -11.182 -24.845 8.140 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -9.776 -25.857 7.877 1.00 31.31 H new ATOM 830 N PRO A 56 -14.609 -25.953 7.567 1.00 15.13 N ATOM 831 CA PRO A 56 -15.437 -25.589 8.714 1.00 1.52 C ATOM 832 C PRO A 56 -14.632 -25.690 10.005 1.00 72.40 C ATOM 833 O PRO A 56 -14.187 -26.776 10.388 1.00 53.12 O ATOM 834 CB PRO A 56 -16.576 -26.612 8.676 1.00 31.21 C ATOM 835 CG PRO A 56 -15.993 -27.793 7.982 1.00 3.01 C ATOM 836 CD PRO A 56 -15.049 -27.227 6.956 1.00 64.45 C ATOM 0 HA PRO A 56 -15.803 -24.563 8.676 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -16.913 -26.868 9.680 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.441 -26.223 8.139 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -15.468 -28.441 8.683 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -16.770 -28.395 7.511 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -14.209 -27.896 6.770 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -15.545 -27.064 5.999 1.00 64.45 H new ATOM 844 N ALA A 57 -14.450 -24.558 10.670 1.00 33.55 N ATOM 845 CA ALA A 57 -13.520 -24.473 11.794 1.00 55.44 C ATOM 846 C ALA A 57 -13.813 -23.238 12.626 1.00 31.23 C ATOM 847 O ALA A 57 -14.578 -22.386 12.205 1.00 52.10 O ATOM 848 CB ALA A 57 -12.077 -24.455 11.289 1.00 52.45 C ATOM 0 H ALA A 57 -14.932 -23.685 10.453 1.00 33.55 H new ATOM 0 HA ALA A 57 -13.651 -25.352 12.425 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.395 -24.391 12.137 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.876 -25.369 10.730 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.930 -23.592 10.640 1.00 52.45 H new ATOM 854 N THR A 58 -13.199 -23.139 13.793 1.00 61.34 N ATOM 855 CA THR A 58 -13.460 -22.025 14.696 1.00 41.54 C ATOM 856 C THR A 58 -13.215 -20.685 14.000 1.00 53.23 C ATOM 857 O THR A 58 -12.401 -20.602 13.074 1.00 72.34 O ATOM 858 CB THR A 58 -12.575 -22.114 15.961 1.00 32.00 C ATOM 859 OG1 THR A 58 -11.195 -21.914 15.630 1.00 12.31 O ATOM 860 CG2 THR A 58 -12.724 -23.467 16.636 1.00 4.31 C ATOM 0 H THR A 58 -12.517 -23.814 14.139 1.00 61.34 H new ATOM 0 HA THR A 58 -14.508 -22.087 14.991 1.00 41.54 H new ATOM 0 HB THR A 58 -12.905 -21.331 16.644 1.00 32.00 H new ATOM 0 HG1 THR A 58 -10.652 -21.972 16.444 1.00 12.31 H new ATOM 0 HG21 THR A 58 -12.091 -23.503 17.523 1.00 4.31 H new ATOM 0 HG22 THR A 58 -13.764 -23.616 16.926 1.00 4.31 H new ATOM 0 HG23 THR A 58 -12.424 -24.254 15.944 1.00 4.31 H new ATOM 868 N LYS A 59 -13.926 -19.647 14.448 1.00 20.01 N ATOM 869 CA LYS A 59 -13.729 -18.285 13.944 1.00 44.32 C ATOM 870 C LYS A 59 -12.240 -17.983 13.815 1.00 75.31 C ATOM 871 O LYS A 59 -11.787 -17.402 12.824 1.00 55.41 O ATOM 872 CB LYS A 59 -14.384 -17.279 14.903 1.00 22.43 C ATOM 873 CG LYS A 59 -14.025 -15.817 14.640 1.00 75.31 C ATOM 874 CD LYS A 59 -14.629 -15.291 13.343 1.00 22.03 C ATOM 875 CE LYS A 59 -14.324 -13.808 13.146 1.00 60.14 C ATOM 876 NZ LYS A 59 -14.775 -12.983 14.301 1.00 44.44 N ATOM 0 H LYS A 59 -14.648 -19.725 15.164 1.00 20.01 H new ATOM 0 HA LYS A 59 -14.192 -18.200 12.961 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -15.467 -17.390 14.840 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -14.097 -17.531 15.924 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -14.372 -15.206 15.473 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -12.941 -15.714 14.600 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -14.236 -15.860 12.500 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -15.708 -15.443 13.355 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -13.252 -13.675 13.003 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -14.812 -13.456 12.237 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -14.785 -11.980 14.028 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -15.733 -13.275 14.583 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -14.123 -13.118 15.100 1.00 44.44 H new ATOM 890 N GLN A 60 -11.496 -18.423 14.823 1.00 12.52 N ATOM 891 CA GLN A 60 -10.050 -18.251 14.878 1.00 60.11 C ATOM 892 C GLN A 60 -9.367 -18.854 13.650 1.00 73.42 C ATOM 893 O GLN A 60 -8.600 -18.178 12.969 1.00 12.21 O ATOM 894 CB GLN A 60 -9.514 -18.900 16.164 1.00 71.20 C ATOM 895 CG GLN A 60 -7.998 -19.031 16.226 1.00 21.32 C ATOM 896 CD GLN A 60 -7.531 -19.693 17.511 1.00 4.32 C ATOM 897 OE1 GLN A 60 -7.236 -19.019 18.500 1.00 72.30 O ATOM 898 NE2 GLN A 60 -7.483 -21.018 17.515 1.00 42.31 N ATOM 0 H GLN A 60 -11.882 -18.912 15.630 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.825 -17.184 14.883 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -9.850 -18.312 17.019 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -9.955 -19.891 16.266 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -7.650 -19.613 15.372 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -7.546 -18.043 16.143 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -7.735 -21.540 16.676 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -7.194 -21.515 18.357 1.00 42.31 H new ATOM 907 N GLN A 61 -9.666 -20.116 13.360 1.00 11.51 N ATOM 908 CA GLN A 61 -9.003 -20.827 12.268 1.00 25.23 C ATOM 909 C GLN A 61 -9.468 -20.292 10.911 1.00 25.12 C ATOM 910 O GLN A 61 -8.661 -20.085 10.000 1.00 72.45 O ATOM 911 CB GLN A 61 -9.270 -22.335 12.377 1.00 32.13 C ATOM 912 CG GLN A 61 -8.960 -22.927 13.755 1.00 4.10 C ATOM 913 CD GLN A 61 -7.491 -22.855 14.153 1.00 71.32 C ATOM 914 OE1 GLN A 61 -6.754 -21.965 13.740 1.00 3.32 O ATOM 915 NE2 GLN A 61 -7.063 -23.780 14.998 1.00 15.31 N ATOM 0 H GLN A 61 -10.361 -20.668 13.863 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.929 -20.658 12.347 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -10.316 -22.526 12.138 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -8.672 -22.854 11.628 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -9.553 -22.403 14.504 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -9.277 -23.970 13.769 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -7.700 -24.507 15.323 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -6.096 -23.765 15.324 1.00 15.31 H new ATOM 924 N CYS A 62 -10.767 -20.040 10.789 1.00 12.43 N ATOM 925 CA CYS A 62 -11.337 -19.548 9.539 1.00 63.15 C ATOM 926 C CYS A 62 -10.724 -18.200 9.144 1.00 45.14 C ATOM 927 O CYS A 62 -10.350 -18.002 7.983 1.00 24.33 O ATOM 928 CB CYS A 62 -12.860 -19.450 9.652 1.00 43.44 C ATOM 929 SG CYS A 62 -13.660 -21.041 9.955 1.00 5.43 S ATOM 0 H CYS A 62 -11.445 -20.168 11.540 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.097 -20.260 8.749 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -13.114 -18.764 10.460 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -13.258 -19.020 8.733 1.00 43.44 H new ATOM 0 HG CYS A 62 -13.841 -21.199 11.233 1.00 5.43 H new ATOM 935 N LEU A 63 -10.613 -17.268 10.098 1.00 32.10 N ATOM 936 CA LEU A 63 -9.961 -15.987 9.813 1.00 54.21 C ATOM 937 C LEU A 63 -8.468 -16.218 9.576 1.00 45.12 C ATOM 938 O LEU A 63 -7.858 -15.587 8.711 1.00 0.30 O ATOM 939 CB LEU A 63 -10.220 -14.951 10.937 1.00 51.43 C ATOM 940 CG LEU A 63 -9.527 -15.185 12.298 1.00 12.23 C ATOM 941 CD1 LEU A 63 -8.090 -14.649 12.290 1.00 32.23 C ATOM 942 CD2 LEU A 63 -10.336 -14.542 13.426 1.00 43.32 C ATOM 0 H LEU A 63 -10.958 -17.373 11.052 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.393 -15.564 8.906 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.915 -13.972 10.568 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -11.295 -14.905 11.111 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.480 -16.260 12.472 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.629 -14.829 13.261 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.516 -15.159 11.516 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -8.102 -13.578 12.087 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.835 -14.716 14.378 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -10.418 -13.470 13.249 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -11.333 -14.982 13.455 1.00 43.32 H new ATOM 954 N GLN A 64 -7.907 -17.164 10.333 1.00 23.35 N ATOM 955 CA GLN A 64 -6.501 -17.549 10.211 1.00 61.05 C ATOM 956 C GLN A 64 -6.202 -18.020 8.791 1.00 42.03 C ATOM 957 O GLN A 64 -5.095 -17.858 8.283 1.00 43.03 O ATOM 958 CB GLN A 64 -6.178 -18.663 11.213 1.00 61.12 C ATOM 959 CG GLN A 64 -4.699 -19.010 11.315 1.00 33.54 C ATOM 960 CD GLN A 64 -4.459 -20.226 12.191 1.00 74.01 C ATOM 961 OE1 GLN A 64 -4.392 -21.356 11.708 1.00 25.14 O ATOM 962 NE2 GLN A 64 -4.355 -20.009 13.492 1.00 60.21 N ATOM 0 H GLN A 64 -8.416 -17.684 11.048 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.878 -16.681 10.429 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -6.537 -18.364 12.198 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.730 -19.560 10.931 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.301 -19.198 10.318 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -4.154 -18.158 11.721 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -4.415 -19.058 13.857 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -4.214 -20.792 14.130 1.00 60.21 H new ATOM 971 N ARG A 65 -7.203 -18.614 8.158 1.00 40.34 N ATOM 972 CA ARG A 65 -7.058 -19.089 6.793 1.00 13.52 C ATOM 973 C ARG A 65 -6.855 -17.920 5.827 1.00 14.24 C ATOM 974 O ARG A 65 -5.884 -17.884 5.069 1.00 44.41 O ATOM 975 CB ARG A 65 -8.299 -19.885 6.364 1.00 2.22 C ATOM 976 CG ARG A 65 -8.234 -20.332 4.910 1.00 23.32 C ATOM 977 CD ARG A 65 -9.561 -20.866 4.397 1.00 54.45 C ATOM 978 NE ARG A 65 -9.469 -21.202 2.977 1.00 65.22 N ATOM 979 CZ ARG A 65 -10.387 -20.908 2.063 1.00 14.34 C ATOM 980 NH1 ARG A 65 -11.512 -20.291 2.409 1.00 74.43 N ATOM 981 NH2 ARG A 65 -10.178 -21.249 0.806 1.00 73.25 N ATOM 0 H ARG A 65 -8.122 -18.778 8.568 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.182 -19.736 6.760 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.404 -20.760 7.005 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.188 -19.272 6.513 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -7.922 -19.491 4.290 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.472 -21.105 4.806 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -9.848 -21.750 4.967 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -10.342 -20.121 4.550 1.00 54.45 H new ATOM 0 HE ARG A 65 -8.636 -21.700 2.664 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -11.676 -20.039 3.384 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -12.211 -20.069 1.700 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -9.319 -21.733 0.545 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -10.875 -21.029 0.095 1.00 73.25 H new ATOM 995 N ILE A 66 -7.761 -16.949 5.877 1.00 5.32 N ATOM 996 CA ILE A 66 -7.776 -15.869 4.892 1.00 74.32 C ATOM 997 C ILE A 66 -6.636 -14.872 5.101 1.00 34.13 C ATOM 998 O ILE A 66 -6.127 -14.310 4.127 1.00 70.50 O ATOM 999 CB ILE A 66 -9.138 -15.131 4.841 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.592 -14.695 6.241 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.196 -16.020 4.189 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -10.852 -13.848 6.229 1.00 42.21 C ATOM 0 H ILE A 66 -8.492 -16.886 6.585 1.00 5.32 H new ATOM 0 HA ILE A 66 -7.624 -16.352 3.927 1.00 74.32 H new ATOM 0 HB ILE A 66 -9.011 -14.232 4.239 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.765 -15.581 6.851 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.789 -14.132 6.716 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.148 -15.490 4.159 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -9.887 -16.268 3.174 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.309 -16.936 4.768 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -11.117 -13.575 7.251 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -10.677 -12.944 5.645 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.668 -14.416 5.782 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.228 -14.657 6.353 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.091 -13.770 6.642 1.00 71.01 C ATOM 1016 C GLU A 67 -3.837 -14.277 5.922 1.00 51.43 C ATOM 1017 O GLU A 67 -2.992 -13.496 5.498 1.00 55.34 O ATOM 1018 CB GLU A 67 -4.828 -13.666 8.150 1.00 61.10 C ATOM 1019 CG GLU A 67 -4.543 -14.996 8.824 1.00 14.42 C ATOM 1020 CD GLU A 67 -4.121 -14.854 10.277 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -4.797 -14.125 11.033 1.00 24.22 O ATOM 1022 OE2 GLU A 67 -3.114 -15.482 10.667 1.00 43.23 O ATOM 0 H GLU A 67 -6.659 -15.077 7.176 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.340 -12.773 6.278 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -3.982 -12.999 8.315 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -5.694 -13.207 8.628 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -5.434 -15.621 8.771 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -3.758 -15.514 8.273 1.00 14.42 H new ATOM 1029 N GLN A 68 -3.741 -15.600 5.782 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.589 -16.244 5.143 1.00 35.25 C ATOM 1031 C GLN A 68 -2.780 -16.352 3.622 1.00 3.20 C ATOM 1032 O GLN A 68 -1.861 -16.751 2.901 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.384 -17.648 5.735 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.247 -17.671 7.257 1.00 72.43 C ATOM 1035 CD GLN A 68 -0.974 -17.015 7.757 1.00 64.25 C ATOM 1036 OE1 GLN A 68 0.064 -17.057 7.094 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -1.043 -16.405 8.926 1.00 13.54 N ATOM 0 H GLN A 68 -4.454 -16.253 6.106 1.00 2.11 H new ATOM 0 HA GLN A 68 -1.710 -15.628 5.334 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.226 -18.278 5.447 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.490 -18.089 5.294 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -3.105 -17.165 7.699 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -2.274 -18.705 7.601 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -1.922 -16.393 9.444 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -0.218 -15.946 9.311 1.00 13.54 H new ATOM 1046 N LEU A 69 -3.985 -16.046 3.150 1.00 70.13 N ATOM 1047 CA LEU A 69 -4.328 -16.162 1.728 1.00 22.31 C ATOM 1048 C LEU A 69 -4.361 -14.797 1.044 1.00 33.43 C ATOM 1049 O LEU A 69 -3.574 -14.505 0.148 1.00 63.24 O ATOM 1050 CB LEU A 69 -5.677 -16.878 1.546 1.00 23.42 C ATOM 1051 CG LEU A 69 -5.696 -18.369 1.931 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -7.074 -18.976 1.670 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -4.617 -19.142 1.172 1.00 42.22 C ATOM 0 H LEU A 69 -4.751 -15.712 3.735 1.00 70.13 H new ATOM 0 HA LEU A 69 -3.547 -16.758 1.255 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.427 -16.358 2.141 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -5.979 -16.787 0.503 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.482 -18.445 2.997 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.066 -20.030 1.949 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -7.822 -18.449 2.263 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -7.318 -18.882 0.612 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -4.651 -20.192 1.461 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -4.793 -19.055 0.100 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -3.637 -18.731 1.413 1.00 42.22 H new ATOM 1065 N TRP A 70 -5.317 -13.977 1.469 1.00 4.00 N ATOM 1066 CA TRP A 70 -5.566 -12.673 0.859 1.00 33.32 C ATOM 1067 C TRP A 70 -4.655 -11.608 1.466 1.00 14.11 C ATOM 1068 O TRP A 70 -4.098 -10.770 0.759 1.00 5.44 O ATOM 1069 CB TRP A 70 -7.047 -12.300 1.057 1.00 44.12 C ATOM 1070 CG TRP A 70 -7.431 -10.947 0.523 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -7.224 -10.472 -0.739 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -8.105 -9.902 1.235 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -7.718 -9.197 -0.854 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -8.265 -8.825 0.344 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -8.585 -9.773 2.542 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -8.885 -7.635 0.718 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -9.201 -8.592 2.911 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -9.347 -7.536 2.003 1.00 22.44 C ATOM 0 H TRP A 70 -5.941 -14.196 2.245 1.00 4.00 H new ATOM 0 HA TRP A 70 -5.346 -12.726 -0.207 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -7.666 -13.056 0.573 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -7.277 -12.334 2.122 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -6.741 -11.021 -1.534 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -7.683 -8.621 -1.695 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -8.476 -10.581 3.250 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -8.997 -6.819 0.019 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -9.576 -8.482 3.918 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -9.833 -6.626 2.322 1.00 22.44 H new ATOM 1089 N THR A 71 -4.520 -11.647 2.780 1.00 54.12 N ATOM 1090 CA THR A 71 -3.743 -10.662 3.523 1.00 14.01 C ATOM 1091 C THR A 71 -2.254 -11.043 3.616 1.00 15.51 C ATOM 1092 O THR A 71 -1.422 -10.210 3.978 1.00 20.13 O ATOM 1093 CB THR A 71 -4.331 -10.465 4.935 1.00 13.44 C ATOM 1094 OG1 THR A 71 -5.753 -10.664 4.898 1.00 21.02 O ATOM 1095 CG2 THR A 71 -4.042 -9.059 5.454 1.00 55.35 C ATOM 0 H THR A 71 -4.947 -12.364 3.367 1.00 54.12 H new ATOM 0 HA THR A 71 -3.805 -9.723 2.972 1.00 14.01 H new ATOM 0 HB THR A 71 -3.866 -11.191 5.602 1.00 13.44 H new ATOM 0 HG1 THR A 71 -6.124 -10.540 5.796 1.00 21.02 H new ATOM 0 HG21 THR A 71 -4.467 -8.945 6.451 1.00 55.35 H new ATOM 0 HG22 THR A 71 -2.964 -8.902 5.498 1.00 55.35 H new ATOM 0 HG23 THR A 71 -4.488 -8.325 4.783 1.00 55.35 H new ATOM 1103 N ASP A 72 -1.934 -12.282 3.223 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.655 -12.951 3.561 1.00 73.31 C ATOM 1105 C ASP A 72 0.592 -12.058 3.490 1.00 64.32 C ATOM 1106 O ASP A 72 1.457 -12.163 4.362 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.425 -14.138 2.615 1.00 14.44 C ATOM 1108 CG ASP A 72 0.033 -13.709 1.224 1.00 72.24 C ATOM 1109 OD1 ASP A 72 -0.698 -12.947 0.558 1.00 35.04 O ATOM 1110 OD2 ASP A 72 1.139 -14.116 0.799 1.00 33.45 O ATOM 0 H ASP A 72 -2.555 -12.860 2.657 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.771 -13.254 4.601 1.00 73.31 H new ATOM 0 HB2 ASP A 72 0.322 -14.802 3.049 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -1.348 -14.710 2.527 1.00 14.44 H new