USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 365 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN :FLIP amide:sc= -0.316 F(o=-2.6!,f=-0.32) USER MOD Single : A 33 ASN : amide:sc= -0.347 K(o=-0.35,f=-0.85) 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 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.313 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN :FLIP amide:sc=-0.00449 F(o=-0.93,f=-0.0045) USER MOD Single : A 61 GLN : amide:sc= -0.135 X(o=-0.13,f=-0.43) USER MOD Single : A 62 CYS SG : rot -8:sc= -3.73! USER MOD Single : A 64 GLN :FLIP amide:sc= 0 F(o=-0.93,f=0) USER MOD Single : A 68 GLN : amide:sc= -0.0261 X(o=-0.026,f=-0.44) USER MOD Single : A 71 THR OG1 : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -18.427 -23.513 15.232 1.00 21.21 N ATOM 364 CA LEU A 26 -17.661 -23.598 13.985 1.00 15.43 C ATOM 365 C LEU A 26 -18.094 -22.515 12.993 1.00 11.11 C ATOM 366 O LEU A 26 -19.254 -22.092 12.973 1.00 33.23 O ATOM 367 CB LEU A 26 -17.804 -24.995 13.348 1.00 3.44 C ATOM 368 CG LEU A 26 -17.055 -26.137 14.069 1.00 42.43 C ATOM 369 CD1 LEU A 26 -17.591 -26.358 15.484 1.00 63.11 C ATOM 370 CD2 LEU A 26 -17.117 -27.429 13.260 1.00 21.13 C ATOM 0 HA LEU A 26 -16.612 -23.434 14.231 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -18.863 -25.249 13.306 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.448 -24.944 12.319 1.00 3.44 H new ATOM 0 HG LEU A 26 -16.011 -25.837 14.155 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -17.039 -27.169 15.959 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -17.468 -25.445 16.067 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -18.649 -26.618 15.436 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -16.582 -28.217 13.791 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -18.158 -27.724 13.126 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -16.656 -27.270 12.285 1.00 21.13 H new ATOM 382 N TYR A 27 -17.138 -22.072 12.182 1.00 5.01 N ATOM 383 CA TYR A 27 -17.344 -21.015 11.191 1.00 1.23 C ATOM 384 C TYR A 27 -16.872 -21.472 9.809 1.00 21.45 C ATOM 385 O TYR A 27 -16.108 -22.427 9.686 1.00 35.30 O ATOM 386 CB TYR A 27 -16.554 -19.750 11.586 1.00 52.12 C ATOM 387 CG TYR A 27 -17.169 -18.915 12.699 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.455 -19.462 13.947 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.448 -17.565 12.501 1.00 22.21 C ATOM 390 CE1 TYR A 27 -18.003 -18.692 14.957 1.00 54.23 C ATOM 391 CE2 TYR A 27 -17.996 -16.792 13.504 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.270 -17.358 14.731 1.00 13.21 C ATOM 393 OH TYR A 27 -18.805 -16.584 15.736 1.00 30.44 O ATOM 0 H TYR A 27 -16.187 -22.440 12.193 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.410 -20.792 11.158 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.552 -20.050 11.892 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.443 -19.121 10.703 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -17.245 -20.506 14.130 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.231 -17.114 11.544 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -18.221 -19.133 15.918 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.209 -15.748 13.329 1.00 1.01 H new ATOM 0 HH TYR A 27 -18.931 -15.668 15.412 1.00 30.44 H new ATOM 403 N PHE A 28 -17.332 -20.771 8.783 1.00 71.32 N ATOM 404 CA PHE A 28 -16.856 -20.955 7.414 1.00 10.14 C ATOM 405 C PHE A 28 -16.418 -19.615 6.847 1.00 42.44 C ATOM 406 O PHE A 28 -16.690 -18.569 7.434 1.00 44.14 O ATOM 407 CB PHE A 28 -17.958 -21.546 6.511 1.00 40.34 C ATOM 408 CG PHE A 28 -17.900 -23.042 6.356 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.724 -23.665 5.981 1.00 65.42 C ATOM 410 CD2 PHE A 28 -19.021 -23.824 6.578 1.00 74.33 C ATOM 411 CE1 PHE A 28 -16.672 -25.033 5.831 1.00 62.14 C ATOM 412 CE2 PHE A 28 -18.962 -25.199 6.428 1.00 21.32 C ATOM 413 CZ PHE A 28 -17.790 -25.796 6.056 1.00 60.33 C ATOM 0 H PHE A 28 -18.051 -20.053 8.874 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.018 -21.651 7.438 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -18.931 -21.273 6.920 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -17.887 -21.088 5.525 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.838 -23.073 5.804 1.00 65.42 H new ATOM 0 HD2 PHE A 28 -19.950 -23.357 6.871 1.00 74.33 H new ATOM 0 HE1 PHE A 28 -15.748 -25.507 5.535 1.00 62.14 H new ATOM 0 HE2 PHE A 28 -19.842 -25.800 6.605 1.00 21.32 H new ATOM 0 HZ PHE A 28 -17.744 -26.869 5.939 1.00 60.33 H new ATOM 423 N VAL A 29 -15.733 -19.651 5.714 1.00 31.31 N ATOM 424 CA VAL A 29 -15.472 -18.447 4.943 1.00 3.35 C ATOM 425 C VAL A 29 -16.523 -18.378 3.841 1.00 63.31 C ATOM 426 O VAL A 29 -16.831 -19.395 3.229 1.00 22.10 O ATOM 427 CB VAL A 29 -14.039 -18.461 4.349 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.848 -17.372 3.295 1.00 63.55 C ATOM 429 CG2 VAL A 29 -12.995 -18.323 5.460 1.00 71.30 C ATOM 0 H VAL A 29 -15.347 -20.504 5.308 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.533 -17.566 5.583 1.00 3.35 H new ATOM 0 HB VAL A 29 -13.901 -19.422 3.854 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.831 -17.417 2.905 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.556 -17.526 2.481 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -14.020 -16.395 3.746 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -11.996 -18.335 5.024 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -13.149 -17.383 5.989 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.096 -19.153 6.159 1.00 71.30 H new ATOM 439 N VAL A 30 -17.112 -17.212 3.619 1.00 64.44 N ATOM 440 CA VAL A 30 -18.198 -17.075 2.646 1.00 74.31 C ATOM 441 C VAL A 30 -18.067 -15.782 1.857 1.00 41.10 C ATOM 442 O VAL A 30 -17.256 -14.918 2.199 1.00 44.12 O ATOM 443 CB VAL A 30 -19.592 -17.097 3.331 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.816 -18.411 4.078 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.757 -15.893 4.262 1.00 64.13 C ATOM 0 H VAL A 30 -16.860 -16.346 4.096 1.00 64.44 H new ATOM 0 HA VAL A 30 -18.118 -17.928 1.972 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.353 -17.027 2.554 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.799 -18.399 4.548 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.759 -19.243 3.376 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -19.049 -18.530 4.844 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.740 -15.928 4.731 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.986 -15.920 5.032 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -19.662 -14.972 3.686 1.00 64.13 H new ATOM 455 N ARG A 31 -18.863 -15.658 0.799 1.00 74.21 N ATOM 456 CA ARG A 31 -18.921 -14.408 0.032 1.00 61.34 C ATOM 457 C ARG A 31 -20.103 -14.404 -0.933 1.00 65.32 C ATOM 458 O ARG A 31 -20.756 -15.434 -1.129 1.00 35.24 O ATOM 459 CB ARG A 31 -17.622 -14.195 -0.762 1.00 41.42 C ATOM 460 CG ARG A 31 -17.409 -15.212 -1.880 1.00 24.13 C ATOM 461 CD ARG A 31 -16.185 -14.882 -2.724 1.00 34.43 C ATOM 462 NE ARG A 31 -16.051 -15.791 -3.862 1.00 52.03 N ATOM 463 CZ ARG A 31 -15.114 -15.688 -4.805 1.00 70.33 C ATOM 464 NH1 ARG A 31 -14.181 -14.742 -4.736 1.00 13.04 N ATOM 465 NH2 ARG A 31 -15.106 -16.541 -5.818 1.00 53.34 N ATOM 0 H ARG A 31 -19.473 -16.398 0.452 1.00 74.21 H new ATOM 0 HA ARG A 31 -19.047 -13.596 0.748 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -17.630 -13.193 -1.192 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -16.776 -14.241 -0.076 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -17.295 -16.207 -1.449 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -18.293 -15.240 -2.518 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -16.258 -13.856 -3.085 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -15.290 -14.940 -2.105 1.00 34.43 H new ATOM 0 HE ARG A 31 -16.721 -16.557 -3.940 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -14.177 -14.085 -3.955 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -13.469 -14.673 -5.464 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -15.815 -17.273 -5.874 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -14.391 -16.466 -6.542 1.00 53.34 H new ATOM 479 N ASN A 32 -20.372 -13.237 -1.530 1.00 2.23 N ATOM 480 CA ASN A 32 -21.348 -13.127 -2.619 1.00 31.43 C ATOM 481 C ASN A 32 -21.141 -11.831 -3.408 1.00 1.13 C ATOM 482 O ASN A 32 -20.898 -10.777 -2.822 1.00 32.34 O ATOM 483 CB ASN A 32 -22.790 -13.164 -2.076 1.00 44.45 C ATOM 484 CG ASN A 32 -23.185 -11.921 -1.275 1.00 22.14 C ATOM 485 OD1 ASN A 32 -22.258 -11.371 -0.499 1.00 21.30 O flip ATOM 486 ND2 ASN A 32 -24.332 -11.469 -1.335 1.00 21.21 N flip ATOM 0 H ASN A 32 -19.927 -12.355 -1.277 1.00 2.23 H new ATOM 0 HA ASN A 32 -21.194 -13.980 -3.280 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -23.480 -13.279 -2.912 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -22.907 -14.044 -1.443 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -25.024 -11.912 -1.940 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -24.588 -10.653 -0.780 1.00 21.21 H new ATOM 493 N ASN A 33 -21.279 -11.930 -4.733 1.00 42.50 N ATOM 494 CA ASN A 33 -21.262 -10.780 -5.666 1.00 1.24 C ATOM 495 C ASN A 33 -20.116 -9.774 -5.406 1.00 14.24 C ATOM 496 O ASN A 33 -20.071 -8.710 -6.025 1.00 32.20 O ATOM 497 CB ASN A 33 -22.622 -10.058 -5.610 1.00 73.12 C ATOM 498 CG ASN A 33 -22.819 -9.053 -6.740 1.00 2.33 C ATOM 499 OD1 ASN A 33 -22.346 -9.256 -7.862 1.00 42.53 O ATOM 500 ND2 ASN A 33 -23.508 -7.961 -6.452 1.00 65.15 N ATOM 0 H ASN A 33 -21.409 -12.825 -5.205 1.00 42.50 H new ATOM 0 HA ASN A 33 -21.079 -11.188 -6.660 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -23.421 -10.799 -5.649 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -22.712 -9.542 -4.654 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -23.663 -7.252 -7.169 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -23.884 -7.828 -5.513 1.00 65.15 H new ATOM 507 N GLU A 34 -19.178 -10.113 -4.527 1.00 12.12 N ATOM 508 CA GLU A 34 -18.170 -9.152 -4.064 1.00 15.25 C ATOM 509 C GLU A 34 -16.767 -9.512 -4.551 1.00 55.43 C ATOM 510 O GLU A 34 -15.931 -8.633 -4.770 1.00 11.43 O ATOM 511 CB GLU A 34 -18.196 -9.080 -2.531 1.00 31.40 C ATOM 512 CG GLU A 34 -17.893 -10.413 -1.851 1.00 45.21 C ATOM 513 CD GLU A 34 -18.214 -10.407 -0.365 1.00 55.45 C ATOM 514 OE1 GLU A 34 -17.434 -9.822 0.410 1.00 52.32 O ATOM 515 OE2 GLU A 34 -19.250 -10.989 0.027 1.00 70.25 O ATOM 0 H GLU A 34 -19.091 -11.044 -4.119 1.00 12.12 H new ATOM 0 HA GLU A 34 -18.418 -8.178 -4.485 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -17.470 -8.339 -2.198 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -19.177 -8.732 -2.209 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -18.466 -11.202 -2.338 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -16.839 -10.654 -1.989 1.00 45.21 H new ATOM 522 N GLY A 35 -16.506 -10.808 -4.692 1.00 13.30 N ATOM 523 CA GLY A 35 -15.177 -11.284 -5.056 1.00 3.53 C ATOM 524 C GLY A 35 -14.255 -11.384 -3.849 1.00 21.20 C ATOM 525 O GLY A 35 -13.286 -12.146 -3.857 1.00 11.05 O ATOM 0 H GLY A 35 -17.197 -11.546 -4.560 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -15.260 -12.262 -5.531 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -14.739 -10.609 -5.791 1.00 3.53 H new ATOM 529 N GLN A 36 -14.580 -10.627 -2.800 1.00 72.42 N ATOM 530 CA GLN A 36 -13.818 -10.632 -1.553 1.00 74.31 C ATOM 531 C GLN A 36 -14.242 -11.816 -0.688 1.00 21.04 C ATOM 532 O GLN A 36 -15.175 -12.536 -1.038 1.00 51.11 O ATOM 533 CB GLN A 36 -14.036 -9.315 -0.788 1.00 41.20 C ATOM 534 CG GLN A 36 -13.765 -8.060 -1.616 1.00 14.33 C ATOM 535 CD GLN A 36 -13.890 -6.788 -0.797 1.00 24.11 C ATOM 536 OE1 GLN A 36 -12.911 -6.303 -0.230 1.00 61.54 O ATOM 537 NE2 GLN A 36 -15.097 -6.248 -0.711 1.00 51.11 N ATOM 0 H GLN A 36 -15.379 -9.993 -2.792 1.00 72.42 H new ATOM 0 HA GLN A 36 -12.758 -10.726 -1.790 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -15.064 -9.283 -0.426 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -13.389 -9.305 0.089 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -12.763 -8.118 -2.041 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -14.464 -8.021 -2.451 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -15.884 -6.679 -1.195 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -15.239 -5.401 -0.160 1.00 51.11 H new ATOM 546 N TYR A 37 -13.549 -12.030 0.427 1.00 44.03 N ATOM 547 CA TYR A 37 -13.872 -13.130 1.332 1.00 31.33 C ATOM 548 C TYR A 37 -14.274 -12.631 2.713 1.00 72.14 C ATOM 549 O TYR A 37 -13.707 -11.669 3.237 1.00 73.10 O ATOM 550 CB TYR A 37 -12.701 -14.115 1.437 1.00 65.43 C ATOM 551 CG TYR A 37 -12.704 -15.143 0.324 1.00 23.52 C ATOM 552 CD1 TYR A 37 -13.805 -15.968 0.145 1.00 60.30 C ATOM 553 CD2 TYR A 37 -11.628 -15.286 -0.544 1.00 24.31 C ATOM 554 CE1 TYR A 37 -13.839 -16.910 -0.866 1.00 72.34 C ATOM 555 CE2 TYR A 37 -11.653 -16.227 -1.560 1.00 24.44 C ATOM 556 CZ TYR A 37 -12.762 -17.037 -1.715 1.00 11.32 C ATOM 557 OH TYR A 37 -12.790 -17.980 -2.718 1.00 0.35 O ATOM 0 H TYR A 37 -12.760 -11.457 0.726 1.00 44.03 H new ATOM 0 HA TYR A 37 -14.730 -13.652 0.908 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.762 -13.562 1.413 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.746 -14.626 2.399 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -14.652 -15.872 0.808 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -10.760 -14.654 -0.425 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -14.705 -17.543 -0.989 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -10.810 -16.327 -2.228 1.00 24.44 H new ATOM 0 HH TYR A 37 -11.954 -17.940 -3.228 1.00 0.35 H new ATOM 567 N SER A 38 -15.256 -13.315 3.288 1.00 71.15 N ATOM 568 CA SER A 38 -15.775 -13.005 4.609 1.00 73.51 C ATOM 569 C SER A 38 -15.881 -14.294 5.424 1.00 12.10 C ATOM 570 O SER A 38 -15.529 -15.364 4.929 1.00 11.10 O ATOM 571 CB SER A 38 -17.152 -12.342 4.477 1.00 52.44 C ATOM 572 OG SER A 38 -17.089 -11.187 3.654 1.00 71.45 O ATOM 0 H SER A 38 -15.717 -14.108 2.843 1.00 71.15 H new ATOM 0 HA SER A 38 -15.102 -12.316 5.119 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.862 -13.054 4.056 1.00 52.44 H new ATOM 0 HB3 SER A 38 -17.523 -12.068 5.465 1.00 52.44 H new ATOM 0 HG SER A 38 -17.980 -10.785 3.585 1.00 71.45 H new ATOM 578 N VAL A 39 -16.354 -14.203 6.665 1.00 63.03 N ATOM 579 CA VAL A 39 -16.573 -15.395 7.488 1.00 5.30 C ATOM 580 C VAL A 39 -18.040 -15.502 7.898 1.00 14.12 C ATOM 581 O VAL A 39 -18.778 -14.516 7.858 1.00 3.12 O ATOM 582 CB VAL A 39 -15.659 -15.427 8.742 1.00 35.10 C ATOM 583 CG1 VAL A 39 -14.188 -15.538 8.326 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.888 -14.201 9.628 1.00 24.42 C ATOM 0 H VAL A 39 -16.592 -13.323 7.123 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.308 -16.256 6.875 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.919 -16.308 9.330 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.559 -15.559 9.216 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -14.040 -16.454 7.755 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.918 -14.679 7.711 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -15.233 -14.253 10.498 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -15.667 -13.296 9.061 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.927 -14.179 9.957 1.00 24.42 H new ATOM 594 N TRP A 40 -18.451 -16.704 8.285 1.00 31.10 N ATOM 595 CA TRP A 40 -19.855 -17.002 8.551 1.00 74.31 C ATOM 596 C TRP A 40 -19.963 -18.053 9.647 1.00 25.31 C ATOM 597 O TRP A 40 -19.065 -18.877 9.808 1.00 1.51 O ATOM 598 CB TRP A 40 -20.510 -17.506 7.258 1.00 25.04 C ATOM 599 CG TRP A 40 -22.004 -17.597 7.300 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.757 -18.735 7.307 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.928 -16.502 7.323 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.090 -18.414 7.318 1.00 4.55 N ATOM 603 CE2 TRP A 40 -24.221 -17.051 7.337 1.00 73.33 C ATOM 604 CE3 TRP A 40 -22.789 -15.110 7.333 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -25.368 -16.262 7.360 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -23.928 -14.325 7.358 1.00 51.14 C ATOM 607 CH2 TRP A 40 -25.203 -14.906 7.372 1.00 71.21 C ATOM 0 H TRP A 40 -17.824 -17.497 8.423 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.368 -16.101 8.888 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.224 -16.843 6.441 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.107 -18.492 7.025 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.361 -19.740 7.304 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -24.860 -19.083 7.313 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -21.809 -14.656 7.321 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -26.352 -16.706 7.368 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -23.833 -13.249 7.367 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -26.074 -14.268 7.393 1.00 71.21 H new ATOM 618 N MET A 41 -21.053 -18.019 10.400 1.00 15.53 N ATOM 619 CA MET A 41 -21.266 -18.966 11.491 1.00 1.22 C ATOM 620 C MET A 41 -22.027 -20.191 10.988 1.00 72.33 C ATOM 621 O MET A 41 -23.067 -20.058 10.339 1.00 71.32 O ATOM 622 CB MET A 41 -22.039 -18.294 12.635 1.00 42.31 C ATOM 623 CG MET A 41 -22.175 -19.160 13.882 1.00 31.15 C ATOM 624 SD MET A 41 -23.072 -18.332 15.209 1.00 32.11 S ATOM 625 CE MET A 41 -22.919 -19.536 16.528 1.00 73.30 C ATOM 0 H MET A 41 -21.808 -17.344 10.277 1.00 15.53 H new ATOM 0 HA MET A 41 -20.295 -19.288 11.867 1.00 1.22 H new ATOM 0 HB2 MET A 41 -21.536 -17.365 12.903 1.00 42.31 H new ATOM 0 HB3 MET A 41 -23.034 -18.027 12.280 1.00 42.31 H new ATOM 0 HG2 MET A 41 -22.690 -20.085 13.623 1.00 31.15 H new ATOM 0 HG3 MET A 41 -21.182 -19.437 14.237 1.00 31.15 H new ATOM 0 HE1 MET A 41 -23.426 -19.166 17.419 1.00 73.30 H new ATOM 0 HE2 MET A 41 -23.373 -20.477 16.217 1.00 73.30 H new ATOM 0 HE3 MET A 41 -21.865 -19.699 16.751 1.00 73.30 H new ATOM 635 N ASP A 42 -21.501 -21.377 11.283 1.00 51.30 N ATOM 636 CA ASP A 42 -22.154 -22.632 10.898 1.00 11.42 C ATOM 637 C ASP A 42 -23.548 -22.723 11.513 1.00 34.45 C ATOM 638 O ASP A 42 -23.800 -22.168 12.583 1.00 34.15 O ATOM 639 CB ASP A 42 -21.306 -23.837 11.328 1.00 70.44 C ATOM 640 CG ASP A 42 -22.021 -25.170 11.122 1.00 62.11 C ATOM 641 OD1 ASP A 42 -22.270 -25.545 9.957 1.00 62.33 O ATOM 642 OD2 ASP A 42 -22.348 -25.839 12.126 1.00 14.52 O ATOM 0 H ASP A 42 -20.623 -21.499 11.788 1.00 51.30 H new ATOM 0 HA ASP A 42 -22.251 -22.645 9.812 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -20.374 -23.839 10.763 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -21.041 -23.731 12.380 1.00 70.44 H new ATOM 647 N GLY A 43 -24.445 -23.427 10.831 1.00 43.50 N ATOM 648 CA GLY A 43 -25.823 -23.531 11.281 1.00 3.14 C ATOM 649 C GLY A 43 -26.728 -22.584 10.523 1.00 31.24 C ATOM 650 O GLY A 43 -27.922 -22.843 10.362 1.00 3.04 O ATOM 0 H GLY A 43 -24.241 -23.931 9.968 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -26.174 -24.555 11.149 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.876 -23.311 12.347 1.00 3.14 H new ATOM 654 N ARG A 44 -26.155 -21.477 10.060 1.00 4.12 N ATOM 655 CA ARG A 44 -26.890 -20.499 9.267 1.00 32.44 C ATOM 656 C ARG A 44 -26.826 -20.858 7.788 1.00 64.22 C ATOM 657 O ARG A 44 -25.764 -20.757 7.167 1.00 52.23 O ATOM 658 CB ARG A 44 -26.321 -19.089 9.467 1.00 0.23 C ATOM 659 CG ARG A 44 -26.547 -18.497 10.851 1.00 25.34 C ATOM 660 CD ARG A 44 -26.012 -17.072 10.929 1.00 30.41 C ATOM 661 NE ARG A 44 -26.417 -16.389 12.155 1.00 65.32 N ATOM 662 CZ ARG A 44 -27.180 -15.295 12.178 1.00 41.11 C ATOM 663 NH1 ARG A 44 -27.741 -14.848 11.060 1.00 33.33 N ATOM 664 NH2 ARG A 44 -27.424 -14.675 13.321 1.00 23.54 N ATOM 0 H ARG A 44 -25.178 -21.235 10.222 1.00 4.12 H new ATOM 0 HA ARG A 44 -27.927 -20.514 9.602 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -25.249 -19.114 9.269 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -26.767 -18.425 8.726 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -27.612 -18.503 11.084 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -26.054 -19.116 11.600 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -24.924 -17.092 10.871 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -26.367 -16.506 10.068 1.00 30.41 H new ATOM 0 HE ARG A 44 -26.098 -16.771 13.045 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -27.589 -15.342 10.180 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -28.324 -14.011 11.081 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -27.028 -15.033 14.190 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -28.008 -13.839 13.333 1.00 23.54 H new ATOM 678 N SER A 45 -27.952 -21.278 7.233 1.00 20.53 N ATOM 679 CA SER A 45 -28.040 -21.566 5.810 1.00 5.15 C ATOM 680 C SER A 45 -27.993 -20.272 5.015 1.00 72.32 C ATOM 681 O SER A 45 -28.716 -19.317 5.310 1.00 4.10 O ATOM 682 CB SER A 45 -29.321 -22.342 5.514 1.00 43.33 C ATOM 683 OG SER A 45 -29.416 -23.485 6.351 1.00 24.12 O ATOM 0 H SER A 45 -28.820 -21.427 7.748 1.00 20.53 H new ATOM 0 HA SER A 45 -27.190 -22.181 5.513 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.187 -21.698 5.668 1.00 43.33 H new ATOM 0 HB3 SER A 45 -29.334 -22.648 4.468 1.00 43.33 H new ATOM 0 HG SER A 45 -30.243 -23.970 6.150 1.00 24.12 H new ATOM 689 N LEU A 46 -27.124 -20.250 4.024 1.00 30.11 N ATOM 690 CA LEU A 46 -26.902 -19.068 3.216 1.00 41.30 C ATOM 691 C LEU A 46 -28.035 -18.856 2.217 1.00 52.25 C ATOM 692 O LEU A 46 -28.581 -19.821 1.672 1.00 65.25 O ATOM 693 CB LEU A 46 -25.563 -19.189 2.489 1.00 31.30 C ATOM 694 CG LEU A 46 -24.323 -18.954 3.360 1.00 40.51 C ATOM 695 CD1 LEU A 46 -23.052 -19.121 2.542 1.00 14.34 C ATOM 696 CD2 LEU A 46 -24.370 -17.566 3.996 1.00 11.43 C ATOM 0 H LEU A 46 -26.552 -21.051 3.756 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.879 -18.199 3.874 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.495 -20.184 2.049 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.549 -18.475 1.665 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.319 -19.699 4.156 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.184 -18.950 3.179 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -23.011 -20.132 2.136 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -23.049 -18.401 1.724 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.482 -17.417 4.610 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -24.401 -16.808 3.213 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -25.261 -17.481 4.619 1.00 11.43 H new ATOM 708 N PRO A 47 -28.409 -17.587 1.978 1.00 40.22 N ATOM 709 CA PRO A 47 -29.410 -17.238 0.973 1.00 35.22 C ATOM 710 C PRO A 47 -28.842 -17.326 -0.447 1.00 3.22 C ATOM 711 O PRO A 47 -27.620 -17.225 -0.654 1.00 43.43 O ATOM 712 CB PRO A 47 -29.789 -15.795 1.338 1.00 55.23 C ATOM 713 CG PRO A 47 -28.572 -15.235 1.995 1.00 33.22 C ATOM 714 CD PRO A 47 -27.889 -16.392 2.683 1.00 72.34 C ATOM 0 HA PRO A 47 -30.263 -17.916 0.974 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -30.059 -15.221 0.452 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -30.648 -15.769 2.009 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.911 -14.775 1.261 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -28.840 -14.460 2.713 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.804 -16.321 2.601 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -28.127 -16.421 3.746 1.00 72.34 H new ATOM 722 N ALA A 48 -29.737 -17.515 -1.417 1.00 24.10 N ATOM 723 CA ALA A 48 -29.360 -17.678 -2.821 1.00 45.31 C ATOM 724 C ALA A 48 -28.380 -16.596 -3.266 1.00 10.30 C ATOM 725 O ALA A 48 -28.676 -15.402 -3.179 1.00 50.42 O ATOM 726 CB ALA A 48 -30.603 -17.660 -3.703 1.00 71.43 C ATOM 0 H ALA A 48 -30.743 -17.559 -1.252 1.00 24.10 H new ATOM 0 HA ALA A 48 -28.861 -18.641 -2.925 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.311 -17.782 -4.746 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -31.266 -18.475 -3.414 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -31.122 -16.710 -3.581 1.00 71.43 H new ATOM 732 N GLY A 49 -27.216 -17.024 -3.748 1.00 61.20 N ATOM 733 CA GLY A 49 -26.190 -16.092 -4.181 1.00 60.31 C ATOM 734 C GLY A 49 -24.931 -16.183 -3.337 1.00 71.01 C ATOM 735 O GLY A 49 -23.826 -15.977 -3.847 1.00 13.20 O ATOM 0 H GLY A 49 -26.964 -18.008 -3.847 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -25.940 -16.290 -5.223 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.583 -15.076 -4.134 1.00 60.31 H new ATOM 739 N TRP A 50 -25.089 -16.504 -2.052 1.00 52.24 N ATOM 740 CA TRP A 50 -23.942 -16.637 -1.148 1.00 31.12 C ATOM 741 C TRP A 50 -23.268 -17.997 -1.327 1.00 32.34 C ATOM 742 O TRP A 50 -23.937 -18.996 -1.603 1.00 34.24 O ATOM 743 CB TRP A 50 -24.376 -16.454 0.314 1.00 51.44 C ATOM 744 CG TRP A 50 -24.701 -15.038 0.685 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.728 -14.272 0.210 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.993 -14.221 1.624 1.00 52.50 C ATOM 747 NE1 TRP A 50 -25.697 -13.029 0.796 1.00 1.04 N ATOM 748 CE2 TRP A 50 -24.639 -12.974 1.665 1.00 0.44 C ATOM 749 CE3 TRP A 50 -22.870 -14.424 2.430 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -24.202 -11.935 2.484 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -22.437 -13.393 3.242 1.00 43.03 C ATOM 752 CH2 TRP A 50 -23.102 -12.162 3.264 1.00 53.43 C ATOM 0 H TRP A 50 -25.994 -16.676 -1.614 1.00 52.24 H new ATOM 0 HA TRP A 50 -23.225 -15.855 -1.399 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -25.250 -17.077 0.503 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.580 -16.815 0.966 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -26.457 -14.596 -0.519 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -26.355 -12.271 0.614 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -22.349 -15.370 2.419 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -24.714 -10.984 2.502 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -21.571 -13.540 3.870 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -22.739 -11.376 3.910 1.00 53.43 H new ATOM 763 N GLU A 51 -21.946 -18.032 -1.164 1.00 31.52 N ATOM 764 CA GLU A 51 -21.169 -19.265 -1.312 1.00 65.54 C ATOM 765 C GLU A 51 -20.185 -19.427 -0.153 1.00 44.41 C ATOM 766 O GLU A 51 -19.768 -18.434 0.468 1.00 23.22 O ATOM 767 CB GLU A 51 -20.425 -19.266 -2.652 1.00 21.21 C ATOM 768 CG GLU A 51 -19.471 -18.094 -2.812 1.00 31.04 C ATOM 769 CD GLU A 51 -18.959 -17.938 -4.234 1.00 61.44 C ATOM 770 OE1 GLU A 51 -19.771 -17.625 -5.130 1.00 2.31 O ATOM 771 OE2 GLU A 51 -17.742 -18.109 -4.461 1.00 74.23 O ATOM 0 H GLU A 51 -21.385 -17.213 -0.927 1.00 31.52 H new ATOM 0 HA GLU A 51 -21.857 -20.110 -1.294 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -19.865 -20.196 -2.748 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.153 -19.246 -3.463 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.977 -17.177 -2.511 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.624 -18.227 -2.139 1.00 31.04 H new ATOM 778 N THR A 52 -19.813 -20.686 0.094 1.00 32.54 N ATOM 779 CA THR A 52 -18.993 -21.087 1.241 1.00 63.35 C ATOM 780 C THR A 52 -17.611 -21.580 0.798 1.00 21.15 C ATOM 781 O THR A 52 -17.409 -21.923 -0.367 1.00 10.23 O ATOM 782 CB THR A 52 -19.692 -22.220 2.037 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.162 -23.236 1.136 1.00 14.24 O ATOM 784 CG2 THR A 52 -20.862 -21.694 2.863 1.00 41.04 C ATOM 0 H THR A 52 -20.077 -21.467 -0.506 1.00 32.54 H new ATOM 0 HA THR A 52 -18.870 -20.207 1.872 1.00 63.35 H new ATOM 0 HB THR A 52 -18.956 -22.641 2.722 1.00 43.32 H new ATOM 0 HG1 THR A 52 -20.601 -23.948 1.646 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.324 -22.519 3.405 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.501 -20.950 3.573 1.00 41.04 H new ATOM 0 HG23 THR A 52 -21.598 -21.237 2.202 1.00 41.04 H new ATOM 792 N VAL A 53 -16.669 -21.618 1.745 1.00 23.41 N ATOM 793 CA VAL A 53 -15.294 -22.063 1.489 1.00 22.34 C ATOM 794 C VAL A 53 -14.549 -22.327 2.801 1.00 44.25 C ATOM 795 O VAL A 53 -14.765 -21.634 3.810 1.00 74.21 O ATOM 796 CB VAL A 53 -14.471 -21.034 0.645 1.00 51.30 C ATOM 797 CG1 VAL A 53 -14.426 -21.443 -0.825 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.031 -19.620 0.790 1.00 31.43 C ATOM 0 H VAL A 53 -16.837 -21.341 2.712 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.382 -22.985 0.914 1.00 22.34 H new ATOM 0 HB VAL A 53 -13.452 -21.034 1.033 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -13.848 -20.711 -1.389 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -13.958 -22.423 -0.916 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -15.440 -21.488 -1.221 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -14.436 -18.930 0.191 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.065 -19.601 0.446 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -14.992 -19.319 1.837 1.00 31.43 H new ATOM 808 N GLY A 54 -13.677 -23.338 2.775 1.00 3.04 N ATOM 809 CA GLY A 54 -12.827 -23.642 3.911 1.00 22.23 C ATOM 810 C GLY A 54 -13.346 -24.812 4.718 1.00 33.01 C ATOM 811 O GLY A 54 -14.205 -25.563 4.249 1.00 72.20 O ATOM 0 H GLY A 54 -13.547 -23.957 1.974 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.820 -23.864 3.559 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.754 -22.764 4.553 1.00 22.23 H new ATOM 815 N GLU A 55 -12.812 -24.971 5.917 1.00 4.43 N ATOM 816 CA GLU A 55 -13.253 -25.990 6.853 1.00 31.03 C ATOM 817 C GLU A 55 -14.085 -25.335 7.950 1.00 24.14 C ATOM 818 O GLU A 55 -13.811 -24.193 8.328 1.00 23.13 O ATOM 819 CB GLU A 55 -12.030 -26.667 7.474 1.00 24.22 C ATOM 820 CG GLU A 55 -11.123 -25.699 8.230 1.00 31.31 C ATOM 821 CD GLU A 55 -9.873 -26.368 8.773 1.00 15.13 C ATOM 822 OE1 GLU A 55 -9.928 -26.921 9.897 1.00 72.41 O ATOM 823 OE2 GLU A 55 -8.838 -26.346 8.076 1.00 54.04 O ATOM 0 H GLU A 55 -12.052 -24.390 6.271 1.00 4.43 H new ATOM 0 HA GLU A 55 -13.856 -26.735 6.333 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -12.363 -27.449 8.156 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -11.454 -27.154 6.687 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -10.834 -24.884 7.566 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -11.680 -25.255 9.055 1.00 31.31 H new ATOM 830 N PRO A 56 -15.125 -26.014 8.466 1.00 15.13 N ATOM 831 CA PRO A 56 -15.860 -25.503 9.611 1.00 1.52 C ATOM 832 C PRO A 56 -14.976 -25.516 10.849 1.00 72.40 C ATOM 833 O PRO A 56 -14.686 -26.570 11.426 1.00 53.12 O ATOM 834 CB PRO A 56 -17.055 -26.445 9.745 1.00 31.21 C ATOM 835 CG PRO A 56 -16.626 -27.706 9.073 1.00 3.01 C ATOM 836 CD PRO A 56 -15.677 -27.293 7.979 1.00 64.45 C ATOM 0 HA PRO A 56 -16.182 -24.469 9.491 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -17.305 -26.620 10.791 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.943 -26.027 9.271 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -16.138 -28.378 9.779 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -17.483 -28.241 8.664 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -14.894 -28.036 7.826 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -16.192 -27.171 7.026 1.00 64.45 H new ATOM 844 N ALA A 57 -14.529 -24.336 11.229 1.00 33.55 N ATOM 845 CA ALA A 57 -13.539 -24.183 12.284 1.00 55.44 C ATOM 846 C ALA A 57 -13.760 -22.890 13.055 1.00 31.23 C ATOM 847 O ALA A 57 -14.479 -22.006 12.602 1.00 52.10 O ATOM 848 CB ALA A 57 -12.137 -24.224 11.689 1.00 52.45 C ATOM 0 H ALA A 57 -14.839 -23.456 10.818 1.00 33.55 H new ATOM 0 HA ALA A 57 -13.648 -25.010 12.986 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.401 -24.109 12.484 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.983 -25.179 11.187 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -12.023 -23.413 10.969 1.00 52.45 H new ATOM 854 N THR A 58 -13.124 -22.788 14.215 1.00 61.34 N ATOM 855 CA THR A 58 -13.322 -21.658 15.116 1.00 41.54 C ATOM 856 C THR A 58 -12.902 -20.320 14.483 1.00 53.23 C ATOM 857 O THR A 58 -12.226 -20.281 13.449 1.00 72.34 O ATOM 858 CB THR A 58 -12.545 -21.866 16.440 1.00 32.00 C ATOM 859 OG1 THR A 58 -12.818 -20.793 17.354 1.00 12.31 O ATOM 860 CG2 THR A 58 -11.039 -21.958 16.188 1.00 4.31 C ATOM 0 H THR A 58 -12.459 -23.482 14.557 1.00 61.34 H new ATOM 0 HA THR A 58 -14.392 -21.612 15.321 1.00 41.54 H new ATOM 0 HB THR A 58 -12.880 -22.806 16.878 1.00 32.00 H new ATOM 0 HG1 THR A 58 -12.322 -20.938 18.187 1.00 12.31 H new ATOM 0 HG21 THR A 58 -10.520 -22.104 17.135 1.00 4.31 H new ATOM 0 HG22 THR A 58 -10.831 -22.800 15.527 1.00 4.31 H new ATOM 0 HG23 THR A 58 -10.691 -21.036 15.722 1.00 4.31 H new ATOM 868 N LYS A 59 -13.308 -19.232 15.143 1.00 20.01 N ATOM 869 CA LYS A 59 -13.007 -17.863 14.713 1.00 44.32 C ATOM 870 C LYS A 59 -11.530 -17.714 14.333 1.00 75.31 C ATOM 871 O LYS A 59 -11.204 -17.211 13.258 1.00 55.41 O ATOM 872 CB LYS A 59 -13.358 -16.893 15.854 1.00 22.43 C ATOM 873 CG LYS A 59 -13.051 -15.424 15.567 1.00 75.31 C ATOM 874 CD LYS A 59 -13.939 -14.849 14.459 1.00 22.03 C ATOM 875 CE LYS A 59 -13.754 -13.343 14.318 1.00 60.14 C ATOM 876 NZ LYS A 59 -14.615 -12.766 13.248 1.00 44.44 N ATOM 0 H LYS A 59 -13.860 -19.277 15.999 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.602 -17.632 13.830 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -14.420 -16.990 16.080 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -12.813 -17.195 16.748 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -13.188 -14.842 16.478 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -12.004 -15.324 15.279 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -13.702 -15.336 13.513 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -14.984 -15.069 14.678 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -13.985 -12.860 15.267 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -12.709 -13.127 14.097 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -14.455 -11.740 13.189 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -14.378 -13.206 12.336 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -15.614 -12.948 13.471 1.00 44.44 H new ATOM 890 N GLN A 60 -10.650 -18.171 15.223 1.00 12.52 N ATOM 891 CA GLN A 60 -9.205 -18.076 15.016 1.00 60.11 C ATOM 892 C GLN A 60 -8.792 -18.709 13.690 1.00 73.42 C ATOM 893 O GLN A 60 -7.937 -18.182 12.984 1.00 12.21 O ATOM 894 CB GLN A 60 -8.461 -18.745 16.179 1.00 71.20 C ATOM 895 CG GLN A 60 -6.940 -18.661 16.080 1.00 21.32 C ATOM 896 CD GLN A 60 -6.225 -19.260 17.283 1.00 4.32 C ATOM 897 OE1 GLN A 60 -6.815 -19.128 18.463 1.00 72.30 O flip ATOM 898 NE2 GLN A 60 -5.132 -19.814 17.155 1.00 42.31 N flip ATOM 0 H GLN A 60 -10.916 -18.615 16.102 1.00 12.52 H new ATOM 0 HA GLN A 60 -8.937 -17.020 14.980 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -8.779 -18.282 17.113 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -8.753 -19.794 16.227 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -6.612 -19.177 15.177 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -6.647 -17.617 15.975 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -4.708 -19.898 16.231 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -4.651 -20.189 17.973 1.00 42.31 H new ATOM 907 N GLN A 61 -9.419 -19.831 13.348 1.00 11.51 N ATOM 908 CA GLN A 61 -9.104 -20.539 12.108 1.00 25.23 C ATOM 909 C GLN A 61 -9.659 -19.799 10.895 1.00 25.12 C ATOM 910 O GLN A 61 -8.963 -19.635 9.891 1.00 72.45 O ATOM 911 CB GLN A 61 -9.652 -21.976 12.143 1.00 32.13 C ATOM 912 CG GLN A 61 -8.699 -22.999 12.755 1.00 4.10 C ATOM 913 CD GLN A 61 -7.457 -23.225 11.902 1.00 71.32 C ATOM 914 OE1 GLN A 61 -6.440 -22.554 12.075 1.00 3.32 O ATOM 915 NE2 GLN A 61 -7.537 -24.168 10.969 1.00 15.31 N ATOM 0 H GLN A 61 -10.148 -20.270 13.911 1.00 11.51 H new ATOM 0 HA GLN A 61 -8.018 -20.580 12.020 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -10.584 -21.983 12.708 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -9.893 -22.285 11.126 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -8.398 -22.662 13.747 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -9.223 -23.946 12.886 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -8.398 -24.703 10.857 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -6.737 -24.357 10.365 1.00 15.31 H new ATOM 924 N CYS A 62 -10.904 -19.338 10.991 1.00 12.43 N ATOM 925 CA CYS A 62 -11.564 -18.710 9.849 1.00 63.15 C ATOM 926 C CYS A 62 -10.852 -17.418 9.438 1.00 45.14 C ATOM 927 O CYS A 62 -10.613 -17.189 8.249 1.00 24.33 O ATOM 928 CB CYS A 62 -13.048 -18.453 10.145 1.00 43.44 C ATOM 929 SG CYS A 62 -13.361 -17.367 11.554 1.00 5.43 S ATOM 0 H CYS A 62 -11.471 -19.386 11.838 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.504 -19.402 9.009 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -13.511 -18.018 9.259 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -13.539 -19.409 10.325 1.00 43.44 H new ATOM 0 HG CYS A 62 -12.245 -17.133 12.178 1.00 5.43 H new ATOM 935 N LEU A 63 -10.503 -16.577 10.419 1.00 32.10 N ATOM 936 CA LEU A 63 -9.778 -15.337 10.128 1.00 54.21 C ATOM 937 C LEU A 63 -8.364 -15.647 9.643 1.00 45.12 C ATOM 938 O LEU A 63 -7.878 -15.038 8.690 1.00 0.30 O ATOM 939 CB LEU A 63 -9.762 -14.380 11.347 1.00 51.43 C ATOM 940 CG LEU A 63 -9.214 -14.939 12.682 1.00 12.23 C ATOM 941 CD1 LEU A 63 -7.689 -14.861 12.746 1.00 32.23 C ATOM 942 CD2 LEU A 63 -9.832 -14.203 13.869 1.00 43.32 C ATOM 0 H LEU A 63 -10.708 -16.730 11.407 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.308 -14.820 9.328 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.171 -13.504 11.080 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -10.782 -14.036 11.519 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.495 -15.991 12.733 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.344 -15.263 13.699 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.260 -15.443 11.930 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -7.374 -13.822 12.655 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.433 -14.611 14.798 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -9.590 -13.142 13.805 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -10.914 -14.330 13.852 1.00 43.32 H new ATOM 954 N GLN A 64 -7.727 -16.622 10.283 1.00 23.35 N ATOM 955 CA GLN A 64 -6.353 -16.985 9.961 1.00 61.05 C ATOM 956 C GLN A 64 -6.262 -17.502 8.529 1.00 42.03 C ATOM 957 O GLN A 64 -5.300 -17.216 7.821 1.00 43.03 O ATOM 958 CB GLN A 64 -5.837 -18.036 10.956 1.00 61.12 C ATOM 959 CG GLN A 64 -4.386 -18.457 10.739 1.00 33.54 C ATOM 960 CD GLN A 64 -3.867 -19.418 11.804 1.00 74.01 C ATOM 961 OE1 GLN A 64 -4.335 -19.272 13.039 1.00 25.14 O flip ATOM 962 NE2 GLN A 64 -3.031 -20.274 11.525 1.00 60.21 N flip ATOM 0 H GLN A 64 -8.143 -17.177 11.031 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.725 -16.098 10.042 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -5.940 -17.642 11.967 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.472 -18.920 10.892 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.295 -18.928 9.760 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.756 -17.568 10.725 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -2.691 -20.362 10.567 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -2.677 -20.897 12.251 1.00 60.21 H new ATOM 971 N ARG A 65 -7.287 -18.228 8.090 1.00 40.34 N ATOM 972 CA ARG A 65 -7.268 -18.838 6.763 1.00 13.52 C ATOM 973 C ARG A 65 -7.098 -17.779 5.680 1.00 14.24 C ATOM 974 O ARG A 65 -6.192 -17.861 4.855 1.00 44.41 O ATOM 975 CB ARG A 65 -8.557 -19.623 6.487 1.00 2.22 C ATOM 976 CG ARG A 65 -8.608 -20.187 5.068 1.00 23.32 C ATOM 977 CD ARG A 65 -9.983 -20.710 4.686 1.00 54.45 C ATOM 978 NE ARG A 65 -9.982 -21.223 3.314 1.00 65.22 N ATOM 979 CZ ARG A 65 -10.799 -20.815 2.344 1.00 14.34 C ATOM 980 NH1 ARG A 65 -11.750 -19.921 2.597 1.00 74.43 N ATOM 981 NH2 ARG A 65 -10.668 -21.312 1.119 1.00 73.25 N ATOM 0 H ARG A 65 -8.135 -18.407 8.628 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.421 -19.524 6.742 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.640 -20.441 7.203 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.416 -18.971 6.646 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.312 -19.410 4.363 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.880 -20.993 4.977 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -10.280 -21.501 5.375 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -10.720 -19.912 4.780 1.00 54.45 H new ATOM 0 HE ARG A 65 -9.303 -21.949 3.083 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -11.857 -19.543 3.538 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -12.372 -19.613 1.850 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -9.944 -22.003 0.924 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -11.292 -21.002 0.374 1.00 73.25 H new ATOM 995 N ILE A 66 -7.970 -16.776 5.705 1.00 5.32 N ATOM 996 CA ILE A 66 -7.983 -15.749 4.670 1.00 74.32 C ATOM 997 C ILE A 66 -6.792 -14.809 4.811 1.00 34.13 C ATOM 998 O ILE A 66 -6.272 -14.302 3.814 1.00 70.50 O ATOM 999 CB ILE A 66 -9.315 -14.953 4.641 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.722 -14.488 6.049 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -10.424 -15.799 4.018 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -11.012 -13.686 6.074 1.00 42.21 C ATOM 0 H ILE A 66 -8.676 -16.653 6.430 1.00 5.32 H new ATOM 0 HA ILE A 66 -7.900 -16.268 3.715 1.00 74.32 H new ATOM 0 HB ILE A 66 -9.161 -14.064 4.029 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.834 -15.360 6.693 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -8.919 -13.882 6.469 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -11.353 -15.228 4.004 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -10.148 -16.067 2.998 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -10.564 -16.706 4.607 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -11.237 -13.391 7.099 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -10.898 -12.795 5.457 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -11.827 -14.296 5.684 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.358 -14.576 6.049 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.150 -13.798 6.293 1.00 71.01 C ATOM 1016 C GLU A 67 -3.941 -14.487 5.658 1.00 51.43 C ATOM 1017 O GLU A 67 -3.142 -13.847 4.982 1.00 55.34 O ATOM 1018 CB GLU A 67 -4.925 -13.582 7.795 1.00 61.10 C ATOM 1019 CG GLU A 67 -5.923 -12.618 8.431 1.00 14.42 C ATOM 1020 CD GLU A 67 -5.872 -11.226 7.813 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -4.935 -10.459 8.127 1.00 43.23 O ATOM 1022 OE2 GLU A 67 -6.759 -10.895 7.000 1.00 24.22 O ATOM 0 H GLU A 67 -6.823 -14.913 6.892 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.276 -12.818 5.832 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -4.986 -14.543 8.305 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -3.915 -13.202 7.952 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -6.930 -13.022 8.325 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -5.720 -12.544 9.499 1.00 14.42 H new ATOM 1029 N GLN A 68 -3.841 -15.801 5.838 1.00 2.11 N ATOM 1030 CA GLN A 68 -2.734 -16.580 5.267 1.00 35.25 C ATOM 1031 C GLN A 68 -2.894 -16.738 3.748 1.00 3.20 C ATOM 1032 O GLN A 68 -2.079 -17.392 3.088 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.648 -17.962 5.932 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.438 -17.914 7.444 1.00 72.43 C ATOM 1035 CD GLN A 68 -1.131 -17.258 7.856 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -0.129 -17.318 7.137 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -1.127 -16.631 9.020 1.00 13.54 N ATOM 0 H GLN A 68 -4.510 -16.353 6.374 1.00 2.11 H new ATOM 0 HA GLN A 68 -1.810 -16.035 5.460 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.564 -18.513 5.721 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -1.829 -18.521 5.480 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -3.266 -17.372 7.900 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -2.465 -18.930 7.839 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -1.975 -16.602 9.587 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -0.276 -16.176 9.351 1.00 13.54 H new ATOM 1046 N LEU A 69 -3.957 -16.151 3.207 1.00 70.13 N ATOM 1047 CA LEU A 69 -4.214 -16.174 1.765 1.00 22.31 C ATOM 1048 C LEU A 69 -3.869 -14.832 1.119 1.00 33.43 C ATOM 1049 O LEU A 69 -2.942 -14.738 0.319 1.00 63.24 O ATOM 1050 CB LEU A 69 -5.684 -16.533 1.478 1.00 23.42 C ATOM 1051 CG LEU A 69 -6.087 -17.983 1.805 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -7.572 -18.213 1.530 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -5.231 -18.976 1.017 1.00 42.22 C ATOM 0 H LEU A 69 -4.661 -15.649 3.748 1.00 70.13 H new ATOM 0 HA LEU A 69 -3.572 -16.940 1.330 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -6.323 -15.859 2.049 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -5.886 -16.347 0.423 1.00 23.42 H new ATOM 0 HG LEU A 69 -5.910 -18.149 2.868 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.831 -19.245 1.769 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -8.165 -17.538 2.147 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -7.781 -18.021 0.478 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -5.534 -19.994 1.264 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -5.367 -18.806 -0.051 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -4.181 -18.837 1.276 1.00 42.22 H new ATOM 1065 N TRP A 70 -4.626 -13.799 1.481 1.00 4.00 N ATOM 1066 CA TRP A 70 -4.467 -12.470 0.885 1.00 33.32 C ATOM 1067 C TRP A 70 -3.385 -11.672 1.607 1.00 14.11 C ATOM 1068 O TRP A 70 -2.535 -11.034 0.980 1.00 5.44 O ATOM 1069 CB TRP A 70 -5.797 -11.705 0.935 1.00 44.12 C ATOM 1070 CG TRP A 70 -6.936 -12.446 0.296 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -7.887 -13.193 0.932 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -7.238 -12.520 -1.104 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -8.762 -13.721 0.017 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -8.384 -13.325 -1.240 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -6.652 -11.981 -2.256 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -8.954 -13.609 -2.480 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -7.218 -12.265 -3.485 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -8.360 -13.070 -3.589 1.00 22.44 C ATOM 0 H TRP A 70 -5.360 -13.855 2.187 1.00 4.00 H new ATOM 0 HA TRP A 70 -4.164 -12.600 -0.154 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -6.048 -11.495 1.975 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -5.674 -10.744 0.436 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -7.942 -13.346 2.000 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -9.564 -14.312 0.236 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -5.775 -11.355 -2.186 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -9.832 -14.232 -2.563 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -6.772 -11.859 -4.381 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -8.780 -13.269 -4.564 1.00 22.44 H new ATOM 1089 N THR A 71 -3.441 -11.708 2.931 1.00 54.12 N ATOM 1090 CA THR A 71 -2.526 -10.963 3.776 1.00 14.01 C ATOM 1091 C THR A 71 -1.198 -11.709 3.934 1.00 15.51 C ATOM 1092 O THR A 71 -0.229 -11.156 4.465 1.00 20.13 O ATOM 1093 CB THR A 71 -3.159 -10.713 5.164 1.00 13.44 C ATOM 1094 OG1 THR A 71 -4.528 -10.316 5.012 1.00 21.02 O ATOM 1095 CG2 THR A 71 -2.407 -9.631 5.926 1.00 55.35 C ATOM 0 H THR A 71 -4.126 -12.258 3.449 1.00 54.12 H new ATOM 0 HA THR A 71 -2.328 -10.004 3.297 1.00 14.01 H new ATOM 0 HB THR A 71 -3.101 -11.643 5.730 1.00 13.44 H new ATOM 0 HG1 THR A 71 -4.782 -9.727 5.753 1.00 21.02 H new ATOM 0 HG21 THR A 71 -2.876 -9.478 6.898 1.00 55.35 H new ATOM 0 HG22 THR A 71 -1.371 -9.939 6.067 1.00 55.35 H new ATOM 0 HG23 THR A 71 -2.435 -8.700 5.359 1.00 55.35 H new ATOM 1103 N ASP A 72 -1.179 -12.977 3.492 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.041 -13.883 3.709 1.00 73.31 C ATOM 1105 C ASP A 72 1.292 -13.180 3.459 1.00 64.32 C ATOM 1106 O ASP A 72 2.291 -13.456 4.134 1.00 42.51 O ATOM 1107 CB ASP A 72 -0.123 -15.124 2.806 1.00 14.44 C ATOM 1108 CG ASP A 72 0.528 -14.928 1.440 1.00 72.24 C ATOM 1109 OD1 ASP A 72 -0.045 -14.215 0.593 1.00 35.04 O ATOM 1110 OD2 ASP A 72 1.621 -15.497 1.212 1.00 33.45 O ATOM 0 H ASP A 72 -1.950 -13.401 2.976 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.094 -14.195 4.752 1.00 73.31 H new ATOM 0 HB2 ASP A 72 0.356 -15.963 3.311 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -1.170 -15.392 2.665 1.00 14.44 H new