USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 365 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -2.49! K(o=-2.5!,f=-0.18) USER MOD Single : A 33 ASN : amide:sc= -1.23 K(o=-1.2,f=-0.52) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 37 TYR OH : rot 180:sc= 0.189 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= -0.0642 USER MOD Single : A 59 LYS NZ :NH3+ -163:sc= -0.048 (180deg=-0.349) USER MOD Single : A 60 GLN : amide:sc= -0.757 K(o=-0.76,f=0) USER MOD Single : A 61 GLN : amide:sc= -0.56 K(o=-0.56,f=-4.7!) USER MOD Single : A 62 CYS SG : rot 100:sc= -3.73! USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 GLN : amide:sc= -0.362 X(o=-0.36,f=-0.16) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -18.344 -23.880 15.429 1.00 21.21 N ATOM 364 CA LEU A 26 -17.703 -23.962 14.122 1.00 15.43 C ATOM 365 C LEU A 26 -18.144 -22.823 13.213 1.00 11.11 C ATOM 366 O LEU A 26 -19.300 -22.386 13.231 1.00 33.23 O ATOM 367 CB LEU A 26 -17.977 -25.309 13.433 1.00 3.44 C ATOM 368 CG LEU A 26 -17.284 -26.535 14.057 1.00 42.43 C ATOM 369 CD1 LEU A 26 -15.809 -26.261 14.318 1.00 63.11 C ATOM 370 CD2 LEU A 26 -17.993 -26.983 15.335 1.00 21.13 C ATOM 0 HA LEU A 26 -16.631 -23.877 14.298 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -19.053 -25.484 13.434 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.668 -25.232 12.391 1.00 3.44 H new ATOM 0 HG LEU A 26 -17.350 -27.351 13.337 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -15.347 -27.145 14.759 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -15.311 -26.022 13.378 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -15.711 -25.420 15.005 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -17.480 -27.850 15.751 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -17.981 -26.171 16.062 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -19.025 -27.248 15.105 1.00 21.13 H new ATOM 382 N TYR A 27 -17.195 -22.352 12.426 1.00 5.01 N ATOM 383 CA TYR A 27 -17.418 -21.321 11.428 1.00 1.23 C ATOM 384 C TYR A 27 -16.899 -21.807 10.084 1.00 21.45 C ATOM 385 O TYR A 27 -15.941 -22.586 10.028 1.00 35.30 O ATOM 386 CB TYR A 27 -16.690 -20.021 11.809 1.00 52.12 C ATOM 387 CG TYR A 27 -17.423 -19.147 12.813 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.758 -19.618 14.079 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.764 -17.837 12.490 1.00 22.21 C ATOM 390 CE1 TYR A 27 -18.412 -18.811 14.989 1.00 54.23 C ATOM 391 CE2 TYR A 27 -18.419 -17.028 13.393 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.740 -17.515 14.641 1.00 13.21 C ATOM 393 OH TYR A 27 -19.384 -16.704 15.549 1.00 30.44 O ATOM 0 H TYR A 27 -16.230 -22.681 12.462 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.487 -21.117 11.372 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.712 -20.276 12.217 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.516 -19.440 10.903 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -17.502 -20.631 14.354 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.511 -17.448 11.515 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -18.666 -19.191 15.968 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.680 -16.015 13.123 1.00 1.01 H new ATOM 0 HH TYR A 27 -19.541 -15.824 15.148 1.00 30.44 H new ATOM 403 N PHE A 28 -17.541 -21.358 9.018 1.00 71.32 N ATOM 404 CA PHE A 28 -17.073 -21.602 7.663 1.00 10.14 C ATOM 405 C PHE A 28 -16.666 -20.286 7.021 1.00 42.44 C ATOM 406 O PHE A 28 -17.048 -19.211 7.488 1.00 44.14 O ATOM 407 CB PHE A 28 -18.161 -22.287 6.810 1.00 40.34 C ATOM 408 CG PHE A 28 -17.827 -23.712 6.448 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.568 -24.035 5.977 1.00 65.42 C ATOM 410 CD2 PHE A 28 -18.761 -24.726 6.580 1.00 74.33 C ATOM 411 CE1 PHE A 28 -16.250 -25.333 5.651 1.00 62.14 C ATOM 412 CE2 PHE A 28 -18.437 -26.033 6.254 1.00 21.32 C ATOM 413 CZ PHE A 28 -17.183 -26.331 5.791 1.00 60.33 C ATOM 0 H PHE A 28 -18.402 -20.814 9.068 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.213 -22.270 7.712 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -19.105 -22.270 7.355 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.311 -21.713 5.896 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.825 -23.259 5.864 1.00 65.42 H new ATOM 0 HD2 PHE A 28 -19.752 -24.495 6.941 1.00 74.33 H new ATOM 0 HE1 PHE A 28 -15.262 -25.568 5.283 1.00 62.14 H new ATOM 0 HE2 PHE A 28 -19.173 -26.816 6.365 1.00 21.32 H new ATOM 0 HZ PHE A 28 -16.928 -27.349 5.536 1.00 60.33 H new ATOM 423 N VAL A 29 -15.898 -20.376 5.951 1.00 31.31 N ATOM 424 CA VAL A 29 -15.484 -19.202 5.206 1.00 3.35 C ATOM 425 C VAL A 29 -16.546 -18.907 4.150 1.00 63.31 C ATOM 426 O VAL A 29 -17.109 -19.833 3.572 1.00 22.10 O ATOM 427 CB VAL A 29 -14.106 -19.446 4.546 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.708 -18.286 3.638 1.00 63.55 C ATOM 429 CG2 VAL A 29 -13.044 -19.709 5.618 1.00 71.30 C ATOM 0 H VAL A 29 -15.546 -21.257 5.576 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.384 -18.347 5.875 1.00 3.35 H new ATOM 0 HB VAL A 29 -14.181 -20.332 3.915 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.735 -18.491 3.191 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.452 -18.169 2.850 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.652 -17.368 4.223 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -12.079 -19.879 5.140 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -12.974 -18.846 6.280 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.322 -20.589 6.197 1.00 71.30 H new ATOM 439 N VAL A 30 -16.857 -17.639 3.922 1.00 64.44 N ATOM 440 CA VAL A 30 -17.916 -17.271 2.980 1.00 74.31 C ATOM 441 C VAL A 30 -17.568 -15.986 2.251 1.00 41.10 C ATOM 442 O VAL A 30 -16.744 -15.199 2.724 1.00 44.12 O ATOM 443 CB VAL A 30 -19.283 -17.078 3.691 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.695 -18.342 4.445 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.241 -15.868 4.625 1.00 64.13 C ATOM 0 H VAL A 30 -16.396 -16.848 4.372 1.00 64.44 H new ATOM 0 HA VAL A 30 -17.999 -18.094 2.270 1.00 74.31 H new ATOM 0 HB VAL A 30 -20.037 -16.889 2.927 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.656 -18.178 4.933 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.781 -19.172 3.744 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -18.942 -18.579 5.197 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.209 -15.751 5.113 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.470 -16.018 5.380 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -19.015 -14.971 4.049 1.00 64.13 H new ATOM 455 N ARG A 31 -18.185 -15.780 1.092 1.00 74.21 N ATOM 456 CA ARG A 31 -18.039 -14.511 0.365 1.00 61.34 C ATOM 457 C ARG A 31 -19.030 -14.409 -0.786 1.00 65.32 C ATOM 458 O ARG A 31 -19.699 -15.387 -1.120 1.00 35.24 O ATOM 459 CB ARG A 31 -16.610 -14.325 -0.173 1.00 41.42 C ATOM 460 CG ARG A 31 -16.116 -15.447 -1.086 1.00 24.13 C ATOM 461 CD ARG A 31 -14.927 -14.996 -1.936 1.00 34.43 C ATOM 462 NE ARG A 31 -14.247 -16.114 -2.595 1.00 52.03 N ATOM 463 CZ ARG A 31 -14.819 -16.949 -3.463 1.00 70.33 C ATOM 464 NH1 ARG A 31 -16.068 -16.752 -3.869 1.00 13.04 N ATOM 465 NH2 ARG A 31 -14.125 -17.970 -3.943 1.00 53.34 N ATOM 0 H ARG A 31 -18.787 -16.465 0.634 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.249 -13.718 1.083 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -16.563 -13.383 -0.720 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -15.928 -14.237 0.672 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -15.828 -16.308 -0.483 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -16.928 -15.772 -1.737 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -15.272 -14.290 -2.691 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -14.215 -14.464 -1.305 1.00 34.43 H new ATOM 0 HE ARG A 31 -13.263 -16.265 -2.373 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -16.599 -15.956 -3.517 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -16.496 -17.397 -4.533 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -13.159 -18.114 -3.648 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -14.556 -18.613 -4.607 1.00 53.34 H new ATOM 479 N ASN A 32 -19.124 -13.217 -1.384 1.00 2.23 N ATOM 480 CA ASN A 32 -19.905 -13.032 -2.608 1.00 31.43 C ATOM 481 C ASN A 32 -19.439 -11.796 -3.375 1.00 1.13 C ATOM 482 O ASN A 32 -19.177 -10.754 -2.777 1.00 32.34 O ATOM 483 CB ASN A 32 -21.406 -12.887 -2.286 1.00 44.45 C ATOM 484 CG ASN A 32 -21.760 -11.623 -1.509 1.00 22.14 C ATOM 485 OD1 ASN A 32 -22.780 -10.990 -1.775 1.00 21.30 O ATOM 486 ND2 ASN A 32 -20.948 -11.257 -0.526 1.00 21.21 N ATOM 0 H ASN A 32 -18.671 -12.370 -1.041 1.00 2.23 H new ATOM 0 HA ASN A 32 -19.752 -13.917 -3.226 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -21.969 -12.896 -3.219 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -21.728 -13.755 -1.711 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -21.163 -10.431 0.032 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -20.109 -11.802 -0.328 1.00 21.21 H new ATOM 493 N ASN A 33 -19.388 -11.932 -4.708 1.00 42.50 N ATOM 494 CA ASN A 33 -19.061 -10.848 -5.664 1.00 1.24 C ATOM 495 C ASN A 33 -18.008 -9.838 -5.146 1.00 14.24 C ATOM 496 O ASN A 33 -17.913 -8.719 -5.651 1.00 32.20 O ATOM 497 CB ASN A 33 -20.358 -10.117 -6.068 1.00 73.12 C ATOM 498 CG ASN A 33 -20.187 -9.218 -7.289 1.00 2.33 C ATOM 499 OD1 ASN A 33 -20.266 -9.684 -8.428 1.00 42.53 O ATOM 500 ND2 ASN A 33 -19.988 -7.926 -7.069 1.00 65.15 N ATOM 0 H ASN A 33 -19.577 -12.821 -5.170 1.00 42.50 H new ATOM 0 HA ASN A 33 -18.601 -11.324 -6.530 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -21.134 -10.854 -6.274 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -20.705 -9.515 -5.228 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -19.895 -7.283 -7.855 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -19.928 -7.575 -6.113 1.00 65.15 H new ATOM 507 N GLU A 34 -17.197 -10.233 -4.168 1.00 12.12 N ATOM 508 CA GLU A 34 -16.237 -9.313 -3.550 1.00 15.25 C ATOM 509 C GLU A 34 -14.797 -9.707 -3.878 1.00 55.43 C ATOM 510 O GLU A 34 -13.916 -8.854 -3.984 1.00 11.43 O ATOM 511 CB GLU A 34 -16.457 -9.266 -2.030 1.00 31.40 C ATOM 512 CG GLU A 34 -16.328 -10.620 -1.343 1.00 45.21 C ATOM 513 CD GLU A 34 -16.837 -10.601 0.090 1.00 55.45 C ATOM 514 OE1 GLU A 34 -16.094 -10.149 0.988 1.00 52.32 O ATOM 515 OE2 GLU A 34 -17.990 -11.031 0.323 1.00 70.25 O ATOM 0 H GLU A 34 -17.183 -11.178 -3.786 1.00 12.12 H new ATOM 0 HA GLU A 34 -16.405 -8.318 -3.961 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -15.736 -8.577 -1.590 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -17.449 -8.861 -1.829 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -16.883 -11.366 -1.912 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -15.282 -10.928 -1.349 1.00 45.21 H new ATOM 522 N GLY A 35 -14.569 -11.009 -4.028 1.00 13.30 N ATOM 523 CA GLY A 35 -13.223 -11.524 -4.248 1.00 3.53 C ATOM 524 C GLY A 35 -12.447 -11.668 -2.949 1.00 21.20 C ATOM 525 O GLY A 35 -11.503 -12.450 -2.864 1.00 11.05 O ATOM 0 H GLY A 35 -15.297 -11.723 -4.001 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -13.282 -12.493 -4.744 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -12.685 -10.855 -4.919 1.00 3.53 H new ATOM 529 N GLN A 36 -12.859 -10.914 -1.934 1.00 72.42 N ATOM 530 CA GLN A 36 -12.273 -11.002 -0.602 1.00 74.31 C ATOM 531 C GLN A 36 -12.944 -12.138 0.166 1.00 21.04 C ATOM 532 O GLN A 36 -14.027 -12.584 -0.212 1.00 51.11 O ATOM 533 CB GLN A 36 -12.457 -9.661 0.131 1.00 41.20 C ATOM 534 CG GLN A 36 -11.772 -9.580 1.493 1.00 14.33 C ATOM 535 CD GLN A 36 -12.010 -8.251 2.194 1.00 24.11 C ATOM 536 OE1 GLN A 36 -13.051 -7.616 2.016 1.00 61.54 O ATOM 537 NE2 GLN A 36 -11.046 -7.817 2.993 1.00 51.11 N ATOM 0 H GLN A 36 -13.608 -10.226 -2.012 1.00 72.42 H new ATOM 0 HA GLN A 36 -11.206 -11.210 -0.675 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -12.073 -8.861 -0.502 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -13.523 -9.478 0.264 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -12.135 -10.390 2.126 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -10.700 -9.731 1.365 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -10.198 -8.370 3.116 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -11.152 -6.930 3.485 1.00 51.11 H new ATOM 546 N TYR A 37 -12.310 -12.612 1.229 1.00 44.03 N ATOM 547 CA TYR A 37 -12.860 -13.713 2.017 1.00 31.33 C ATOM 548 C TYR A 37 -13.411 -13.231 3.348 1.00 72.14 C ATOM 549 O TYR A 37 -12.808 -12.394 4.020 1.00 73.10 O ATOM 550 CB TYR A 37 -11.810 -14.810 2.236 1.00 65.43 C ATOM 551 CG TYR A 37 -11.746 -15.789 1.085 1.00 23.52 C ATOM 552 CD1 TYR A 37 -12.846 -16.579 0.788 1.00 60.30 C ATOM 553 CD2 TYR A 37 -10.617 -15.907 0.287 1.00 24.31 C ATOM 554 CE1 TYR A 37 -12.822 -17.467 -0.267 1.00 72.34 C ATOM 555 CE2 TYR A 37 -10.584 -16.790 -0.778 1.00 24.44 C ATOM 556 CZ TYR A 37 -11.692 -17.567 -1.051 1.00 11.32 C ATOM 557 OH TYR A 37 -11.679 -18.442 -2.118 1.00 0.35 O ATOM 0 H TYR A 37 -11.417 -12.255 1.567 1.00 44.03 H new ATOM 0 HA TYR A 37 -13.688 -14.135 1.448 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -10.831 -14.350 2.372 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.039 -15.349 3.155 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -13.737 -16.498 1.393 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -9.750 -15.300 0.501 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -13.685 -18.082 -0.478 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -9.698 -16.871 -1.391 1.00 24.44 H new ATOM 0 HH TYR A 37 -10.811 -18.393 -2.570 1.00 0.35 H new ATOM 567 N SER A 38 -14.573 -13.766 3.702 1.00 71.15 N ATOM 568 CA SER A 38 -15.219 -13.479 4.973 1.00 73.51 C ATOM 569 C SER A 38 -15.484 -14.785 5.724 1.00 12.10 C ATOM 570 O SER A 38 -15.132 -15.862 5.240 1.00 11.10 O ATOM 571 CB SER A 38 -16.530 -12.715 4.735 1.00 52.44 C ATOM 572 OG SER A 38 -16.304 -11.521 3.999 1.00 71.45 O ATOM 0 H SER A 38 -15.095 -14.414 3.112 1.00 71.15 H new ATOM 0 HA SER A 38 -14.562 -12.855 5.579 1.00 73.51 H new ATOM 0 HB2 SER A 38 -17.231 -13.351 4.195 1.00 52.44 H new ATOM 0 HB3 SER A 38 -16.992 -12.473 5.692 1.00 52.44 H new ATOM 0 HG SER A 38 -17.155 -11.056 3.861 1.00 71.45 H new ATOM 578 N VAL A 39 -16.089 -14.690 6.905 1.00 63.03 N ATOM 579 CA VAL A 39 -16.412 -15.868 7.708 1.00 5.30 C ATOM 580 C VAL A 39 -17.852 -15.808 8.206 1.00 14.12 C ATOM 581 O VAL A 39 -18.445 -14.729 8.302 1.00 3.12 O ATOM 582 CB VAL A 39 -15.441 -16.032 8.903 1.00 35.10 C ATOM 583 CG1 VAL A 39 -14.049 -16.424 8.406 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.383 -14.749 9.732 1.00 24.42 C ATOM 0 H VAL A 39 -16.367 -13.805 7.330 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.299 -16.738 7.062 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.813 -16.830 9.545 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.377 -16.536 9.257 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -14.109 -17.368 7.864 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.668 -15.648 7.742 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -14.695 -14.886 10.566 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -15.035 -13.927 9.106 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.377 -14.518 10.115 1.00 24.42 H new ATOM 594 N TRP A 40 -18.397 -16.974 8.524 1.00 31.10 N ATOM 595 CA TRP A 40 -19.814 -17.128 8.842 1.00 74.31 C ATOM 596 C TRP A 40 -19.991 -18.367 9.711 1.00 25.31 C ATOM 597 O TRP A 40 -19.214 -19.311 9.598 1.00 1.51 O ATOM 598 CB TRP A 40 -20.578 -17.269 7.519 1.00 25.04 C ATOM 599 CG TRP A 40 -22.073 -17.332 7.611 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.852 -18.452 7.539 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.973 -16.224 7.742 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.178 -18.108 7.605 1.00 4.55 N ATOM 603 CE2 TRP A 40 -24.277 -16.748 7.736 1.00 73.33 C ATOM 604 CE3 TRP A 40 -22.801 -14.843 7.861 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -25.405 -15.941 7.844 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -23.922 -14.041 7.972 1.00 51.14 C ATOM 607 CH2 TRP A 40 -25.209 -14.592 7.960 1.00 71.21 C ATOM 0 H TRP A 40 -17.868 -17.845 8.569 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.197 -16.268 9.391 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.311 -16.427 6.880 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -20.229 -18.172 7.019 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.478 -19.461 7.444 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -24.962 -18.759 7.563 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -21.812 -14.410 7.866 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -26.399 -16.364 7.837 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -23.803 -12.972 8.070 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -26.065 -13.939 8.044 1.00 71.21 H new ATOM 618 N MET A 41 -20.985 -18.369 10.590 1.00 15.53 N ATOM 619 CA MET A 41 -21.180 -19.506 11.489 1.00 1.22 C ATOM 620 C MET A 41 -21.688 -20.723 10.713 1.00 72.33 C ATOM 621 O MET A 41 -22.640 -20.624 9.938 1.00 71.32 O ATOM 622 CB MET A 41 -22.146 -19.149 12.625 1.00 42.31 C ATOM 623 CG MET A 41 -22.199 -20.196 13.731 1.00 31.15 C ATOM 624 SD MET A 41 -23.203 -19.673 15.136 1.00 32.11 S ATOM 625 CE MET A 41 -22.940 -21.046 16.259 1.00 73.30 C ATOM 0 H MET A 41 -21.659 -17.612 10.702 1.00 15.53 H new ATOM 0 HA MET A 41 -20.216 -19.756 11.932 1.00 1.22 H new ATOM 0 HB2 MET A 41 -21.850 -18.192 13.055 1.00 42.31 H new ATOM 0 HB3 MET A 41 -23.146 -19.017 12.212 1.00 42.31 H new ATOM 0 HG2 MET A 41 -22.602 -21.125 13.327 1.00 31.15 H new ATOM 0 HG3 MET A 41 -21.186 -20.410 14.073 1.00 31.15 H new ATOM 0 HE1 MET A 41 -23.497 -20.874 17.180 1.00 73.30 H new ATOM 0 HE2 MET A 41 -23.286 -21.969 15.793 1.00 73.30 H new ATOM 0 HE3 MET A 41 -21.878 -21.131 16.487 1.00 73.30 H new ATOM 635 N ASP A 42 -21.035 -21.865 10.925 1.00 51.30 N ATOM 636 CA ASP A 42 -21.361 -23.106 10.216 1.00 11.42 C ATOM 637 C ASP A 42 -22.834 -23.482 10.386 1.00 34.45 C ATOM 638 O ASP A 42 -23.426 -23.249 11.441 1.00 34.15 O ATOM 639 CB ASP A 42 -20.467 -24.250 10.725 1.00 70.44 C ATOM 640 CG ASP A 42 -20.898 -25.620 10.214 1.00 62.11 C ATOM 641 OD1 ASP A 42 -20.754 -25.883 9.001 1.00 14.52 O ATOM 642 OD2 ASP A 42 -21.375 -26.444 11.029 1.00 62.33 O ATOM 0 H ASP A 42 -20.267 -21.958 11.590 1.00 51.30 H new ATOM 0 HA ASP A 42 -21.178 -22.942 9.154 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -19.438 -24.062 10.419 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -20.480 -24.255 11.815 1.00 70.44 H new ATOM 647 N GLY A 43 -23.422 -24.045 9.330 1.00 43.50 N ATOM 648 CA GLY A 43 -24.797 -24.518 9.390 1.00 3.14 C ATOM 649 C GLY A 43 -25.820 -23.423 9.135 1.00 31.24 C ATOM 650 O GLY A 43 -26.963 -23.711 8.770 1.00 3.04 O ATOM 0 H GLY A 43 -22.966 -24.182 8.428 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -24.933 -25.312 8.655 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -24.981 -24.956 10.371 1.00 3.14 H new ATOM 654 N ARG A 44 -25.414 -22.172 9.315 1.00 4.12 N ATOM 655 CA ARG A 44 -26.321 -21.035 9.172 1.00 32.44 C ATOM 656 C ARG A 44 -26.509 -20.689 7.692 1.00 64.22 C ATOM 657 O ARG A 44 -25.531 -20.571 6.952 1.00 52.23 O ATOM 658 CB ARG A 44 -25.763 -19.834 9.948 1.00 0.23 C ATOM 659 CG ARG A 44 -26.728 -18.659 10.082 1.00 25.34 C ATOM 660 CD ARG A 44 -26.122 -17.543 10.924 1.00 30.41 C ATOM 661 NE ARG A 44 -27.056 -16.434 11.140 1.00 65.32 N ATOM 662 CZ ARG A 44 -26.677 -15.177 11.377 1.00 41.11 C ATOM 663 NH1 ARG A 44 -25.389 -14.858 11.385 1.00 33.33 N ATOM 664 NH2 ARG A 44 -27.584 -14.234 11.600 1.00 23.54 N ATOM 0 H ARG A 44 -24.458 -21.916 9.562 1.00 4.12 H new ATOM 0 HA ARG A 44 -27.296 -21.296 9.583 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -25.474 -20.165 10.945 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -24.856 -19.488 9.452 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -26.979 -18.277 9.093 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -27.658 -18.999 10.538 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -25.813 -17.946 11.888 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -25.224 -17.168 10.433 1.00 30.41 H new ATOM 0 HE ARG A 44 -28.055 -16.635 11.107 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -24.685 -15.575 11.210 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -25.103 -13.896 11.567 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -28.577 -14.469 11.591 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -27.288 -13.275 11.781 1.00 23.54 H new ATOM 678 N SER A 45 -27.764 -20.532 7.268 1.00 20.53 N ATOM 679 CA SER A 45 -28.083 -20.259 5.864 1.00 5.15 C ATOM 680 C SER A 45 -27.561 -18.894 5.418 1.00 72.32 C ATOM 681 O SER A 45 -27.476 -17.951 6.208 1.00 4.10 O ATOM 682 CB SER A 45 -29.598 -20.339 5.636 1.00 43.33 C ATOM 683 OG SER A 45 -30.098 -21.631 5.948 1.00 24.12 O ATOM 0 H SER A 45 -28.579 -20.589 7.878 1.00 20.53 H new ATOM 0 HA SER A 45 -27.585 -21.020 5.263 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.101 -19.593 6.252 1.00 43.33 H new ATOM 0 HB3 SER A 45 -29.825 -20.100 4.597 1.00 43.33 H new ATOM 0 HG SER A 45 -31.066 -21.653 5.795 1.00 24.12 H new ATOM 689 N LEU A 46 -27.212 -18.815 4.140 1.00 30.11 N ATOM 690 CA LEU A 46 -26.703 -17.594 3.533 1.00 41.30 C ATOM 691 C LEU A 46 -27.703 -17.016 2.531 1.00 52.25 C ATOM 692 O LEU A 46 -28.441 -17.762 1.877 1.00 65.25 O ATOM 693 CB LEU A 46 -25.373 -17.886 2.835 1.00 31.30 C ATOM 694 CG LEU A 46 -24.148 -17.936 3.756 1.00 40.51 C ATOM 695 CD1 LEU A 46 -22.922 -18.395 2.985 1.00 14.34 C ATOM 696 CD2 LEU A 46 -23.899 -16.569 4.390 1.00 11.43 C ATOM 0 H LEU A 46 -27.275 -19.601 3.493 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.551 -16.855 4.320 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -25.456 -18.841 2.315 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.205 -17.123 2.075 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.345 -18.654 4.552 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -22.062 -18.425 3.654 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -23.100 -19.390 2.578 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -22.724 -17.700 2.169 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -23.026 -16.623 5.040 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -23.723 -15.831 3.607 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -24.770 -16.275 4.976 1.00 11.43 H new ATOM 708 N PRO A 47 -27.735 -15.675 2.402 1.00 40.22 N ATOM 709 CA PRO A 47 -28.620 -14.988 1.462 1.00 35.22 C ATOM 710 C PRO A 47 -28.074 -14.970 0.026 1.00 3.22 C ATOM 711 O PRO A 47 -26.946 -15.423 -0.246 1.00 43.43 O ATOM 712 CB PRO A 47 -28.700 -13.571 2.040 1.00 55.23 C ATOM 713 CG PRO A 47 -27.389 -13.363 2.725 1.00 33.22 C ATOM 714 CD PRO A 47 -26.920 -14.724 3.187 1.00 72.34 C ATOM 0 HA PRO A 47 -29.586 -15.484 1.371 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -28.857 -12.832 1.255 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -29.531 -13.475 2.739 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -26.664 -12.914 2.046 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -27.497 -12.683 3.570 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -25.855 -14.863 3.000 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -27.075 -14.856 4.258 1.00 72.34 H new ATOM 722 N ALA A 48 -28.888 -14.425 -0.877 1.00 24.10 N ATOM 723 CA ALA A 48 -28.595 -14.402 -2.306 1.00 45.31 C ATOM 724 C ALA A 48 -27.183 -13.902 -2.590 1.00 10.30 C ATOM 725 O ALA A 48 -26.791 -12.820 -2.142 1.00 50.42 O ATOM 726 CB ALA A 48 -29.616 -13.537 -3.033 1.00 71.43 C ATOM 0 H ALA A 48 -29.775 -13.984 -0.634 1.00 24.10 H new ATOM 0 HA ALA A 48 -28.659 -15.426 -2.674 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -29.390 -13.525 -4.099 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -30.615 -13.945 -2.878 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -29.575 -12.520 -2.642 1.00 71.43 H new ATOM 732 N GLY A 49 -26.425 -14.708 -3.324 1.00 61.20 N ATOM 733 CA GLY A 49 -25.087 -14.330 -3.724 1.00 60.31 C ATOM 734 C GLY A 49 -24.013 -14.969 -2.865 1.00 71.01 C ATOM 735 O GLY A 49 -22.926 -15.273 -3.359 1.00 13.20 O ATOM 0 H GLY A 49 -26.720 -15.628 -3.652 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -24.930 -14.614 -4.765 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -24.990 -13.246 -3.672 1.00 60.31 H new ATOM 739 N TRP A 50 -24.313 -15.191 -1.586 1.00 52.24 N ATOM 740 CA TRP A 50 -23.297 -15.655 -0.639 1.00 31.12 C ATOM 741 C TRP A 50 -23.003 -17.145 -0.811 1.00 32.34 C ATOM 742 O TRP A 50 -23.920 -17.963 -0.916 1.00 34.24 O ATOM 743 CB TRP A 50 -23.731 -15.353 0.798 1.00 51.44 C ATOM 744 CG TRP A 50 -23.743 -13.885 1.113 1.00 52.31 C ATOM 745 CD1 TRP A 50 -24.589 -12.946 0.604 1.00 43.21 C ATOM 746 CD2 TRP A 50 -22.864 -13.190 2.008 1.00 52.50 C ATOM 747 NE1 TRP A 50 -24.292 -11.711 1.121 1.00 1.04 N ATOM 748 CE2 TRP A 50 -23.236 -11.834 1.988 1.00 0.44 C ATOM 749 CE3 TRP A 50 -21.799 -13.584 2.821 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -22.582 -10.869 2.753 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -21.149 -12.627 3.582 1.00 43.03 C ATOM 752 CH2 TRP A 50 -21.543 -11.283 3.542 1.00 53.43 C ATOM 0 H TRP A 50 -25.241 -15.059 -1.184 1.00 52.24 H new ATOM 0 HA TRP A 50 -22.375 -15.114 -0.850 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -24.727 -15.762 0.964 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -23.058 -15.861 1.489 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -25.379 -13.146 -0.104 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -24.777 -10.842 0.897 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -21.488 -14.618 2.856 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -22.884 -9.833 2.724 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -20.326 -12.921 4.216 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -21.016 -10.559 4.146 1.00 53.43 H new ATOM 763 N GLU A 51 -21.714 -17.481 -0.840 1.00 31.52 N ATOM 764 CA GLU A 51 -21.261 -18.861 -1.010 1.00 65.54 C ATOM 765 C GLU A 51 -20.275 -19.239 0.098 1.00 44.41 C ATOM 766 O GLU A 51 -19.576 -18.364 0.649 1.00 23.22 O ATOM 767 CB GLU A 51 -20.610 -19.027 -2.391 1.00 21.21 C ATOM 768 CG GLU A 51 -19.366 -18.166 -2.582 1.00 31.04 C ATOM 769 CD GLU A 51 -18.961 -18.021 -4.042 1.00 61.44 C ATOM 770 OE1 GLU A 51 -19.654 -17.294 -4.783 1.00 74.23 O ATOM 771 OE2 GLU A 51 -17.952 -18.631 -4.458 1.00 2.31 O ATOM 0 H GLU A 51 -20.955 -16.806 -0.746 1.00 31.52 H new ATOM 0 HA GLU A 51 -22.120 -19.528 -0.943 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.344 -20.074 -2.535 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.339 -18.775 -3.161 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.547 -17.177 -2.161 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.539 -18.604 -2.023 1.00 31.04 H new ATOM 778 N THR A 52 -20.230 -20.543 0.402 1.00 32.54 N ATOM 779 CA THR A 52 -19.415 -21.088 1.491 1.00 63.35 C ATOM 780 C THR A 52 -18.137 -21.740 0.960 1.00 21.15 C ATOM 781 O THR A 52 -18.070 -22.136 -0.206 1.00 10.23 O ATOM 782 CB THR A 52 -20.206 -22.134 2.318 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.747 -23.145 1.452 1.00 14.24 O ATOM 784 CG2 THR A 52 -21.339 -21.483 3.105 1.00 41.04 C ATOM 0 H THR A 52 -20.761 -21.251 -0.104 1.00 32.54 H new ATOM 0 HA THR A 52 -19.149 -20.248 2.133 1.00 63.35 H new ATOM 0 HB THR A 52 -19.512 -22.588 3.025 1.00 43.32 H new ATOM 0 HG1 THR A 52 -21.243 -23.801 1.985 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.872 -22.245 3.673 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.927 -20.742 3.790 1.00 41.04 H new ATOM 0 HG23 THR A 52 -22.028 -20.996 2.415 1.00 41.04 H new ATOM 792 N VAL A 53 -17.147 -21.884 1.846 1.00 23.41 N ATOM 793 CA VAL A 53 -15.806 -22.364 1.498 1.00 22.34 C ATOM 794 C VAL A 53 -14.969 -22.561 2.762 1.00 44.25 C ATOM 795 O VAL A 53 -15.408 -22.237 3.872 1.00 74.21 O ATOM 796 CB VAL A 53 -15.035 -21.379 0.556 1.00 51.30 C ATOM 797 CG1 VAL A 53 -15.272 -21.699 -0.920 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.412 -19.926 0.858 1.00 31.43 C ATOM 0 H VAL A 53 -17.255 -21.668 2.837 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.949 -23.307 0.971 1.00 22.34 H new ATOM 0 HB VAL A 53 -13.971 -21.511 0.754 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -14.719 -20.992 -1.539 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -14.930 -22.712 -1.132 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -16.336 -21.621 -1.143 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -14.863 -19.261 0.191 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.483 -19.789 0.707 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -15.159 -19.692 1.892 1.00 31.43 H new ATOM 808 N GLY A 54 -13.763 -23.092 2.579 1.00 3.04 N ATOM 809 CA GLY A 54 -12.819 -23.218 3.669 1.00 22.23 C ATOM 810 C GLY A 54 -13.059 -24.449 4.516 1.00 33.01 C ATOM 811 O GLY A 54 -13.715 -25.397 4.083 1.00 72.20 O ATOM 0 H GLY A 54 -13.423 -23.440 1.683 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.807 -23.253 3.265 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.880 -22.331 4.300 1.00 22.23 H new ATOM 815 N GLU A 55 -12.506 -24.422 5.718 1.00 4.43 N ATOM 816 CA GLU A 55 -12.617 -25.517 6.678 1.00 31.03 C ATOM 817 C GLU A 55 -13.541 -25.102 7.825 1.00 24.14 C ATOM 818 O GLU A 55 -13.484 -23.953 8.273 1.00 23.13 O ATOM 819 CB GLU A 55 -11.207 -25.871 7.210 1.00 24.22 C ATOM 820 CG GLU A 55 -11.089 -25.917 8.736 1.00 31.31 C ATOM 821 CD GLU A 55 -9.648 -25.996 9.218 1.00 15.13 C ATOM 822 OE1 GLU A 55 -8.969 -24.946 9.241 1.00 54.04 O ATOM 823 OE2 GLU A 55 -9.184 -27.104 9.567 1.00 72.41 O ATOM 0 H GLU A 55 -11.960 -23.632 6.062 1.00 4.43 H new ATOM 0 HA GLU A 55 -13.042 -26.396 6.194 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -10.915 -26.841 6.808 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -10.495 -25.140 6.827 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -11.560 -25.029 9.158 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -11.640 -26.779 9.112 1.00 31.31 H new ATOM 830 N PRO A 56 -14.429 -26.002 8.301 1.00 15.13 N ATOM 831 CA PRO A 56 -15.237 -25.729 9.488 1.00 1.52 C ATOM 832 C PRO A 56 -14.380 -25.761 10.757 1.00 72.40 C ATOM 833 O PRO A 56 -13.861 -26.813 11.149 1.00 53.12 O ATOM 834 CB PRO A 56 -16.277 -26.855 9.481 1.00 31.21 C ATOM 835 CG PRO A 56 -15.611 -27.975 8.756 1.00 3.01 C ATOM 836 CD PRO A 56 -14.742 -27.327 7.712 1.00 64.45 C ATOM 0 HA PRO A 56 -15.693 -24.739 9.476 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -16.553 -27.147 10.494 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.193 -26.546 8.978 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -15.016 -28.583 9.437 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -16.346 -28.636 8.298 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -13.838 -27.907 7.524 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -15.262 -27.231 6.759 1.00 64.45 H new ATOM 844 N ALA A 57 -14.239 -24.600 11.387 1.00 33.55 N ATOM 845 CA ALA A 57 -13.355 -24.431 12.541 1.00 55.44 C ATOM 846 C ALA A 57 -13.755 -23.187 13.324 1.00 31.23 C ATOM 847 O ALA A 57 -14.529 -22.372 12.829 1.00 52.10 O ATOM 848 CB ALA A 57 -11.898 -24.336 12.093 1.00 52.45 C ATOM 0 H ALA A 57 -14.732 -23.749 11.115 1.00 33.55 H new ATOM 0 HA ALA A 57 -13.455 -25.302 13.189 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.257 -24.211 12.965 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.619 -25.248 11.566 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.777 -23.481 11.428 1.00 52.45 H new ATOM 854 N THR A 58 -13.227 -23.038 14.535 1.00 61.34 N ATOM 855 CA THR A 58 -13.587 -21.909 15.388 1.00 41.54 C ATOM 856 C THR A 58 -13.197 -20.580 14.732 1.00 53.23 C ATOM 857 O THR A 58 -12.361 -20.547 13.825 1.00 72.34 O ATOM 858 CB THR A 58 -12.937 -22.017 16.788 1.00 32.00 C ATOM 859 OG1 THR A 58 -13.412 -20.959 17.635 1.00 12.31 O ATOM 860 CG2 THR A 58 -11.414 -21.955 16.703 1.00 4.31 C ATOM 0 H THR A 58 -12.551 -23.681 14.947 1.00 61.34 H new ATOM 0 HA THR A 58 -14.669 -21.937 15.514 1.00 41.54 H new ATOM 0 HB THR A 58 -13.218 -22.982 17.210 1.00 32.00 H new ATOM 0 HG1 THR A 58 -12.997 -21.036 18.519 1.00 12.31 H new ATOM 0 HG21 THR A 58 -10.990 -22.034 17.704 1.00 4.31 H new ATOM 0 HG22 THR A 58 -11.050 -22.779 16.089 1.00 4.31 H new ATOM 0 HG23 THR A 58 -11.113 -21.008 16.255 1.00 4.31 H new ATOM 868 N LYS A 59 -13.804 -19.494 15.212 1.00 20.01 N ATOM 869 CA LYS A 59 -13.611 -18.156 14.647 1.00 44.32 C ATOM 870 C LYS A 59 -12.128 -17.849 14.416 1.00 75.31 C ATOM 871 O LYS A 59 -11.740 -17.406 13.331 1.00 55.41 O ATOM 872 CB LYS A 59 -14.227 -17.110 15.590 1.00 22.43 C ATOM 873 CG LYS A 59 -14.138 -15.670 15.087 1.00 75.31 C ATOM 874 CD LYS A 59 -14.913 -15.469 13.788 1.00 22.03 C ATOM 875 CE LYS A 59 -14.952 -14.003 13.369 1.00 60.14 C ATOM 876 NZ LYS A 59 -15.635 -13.151 14.380 1.00 44.44 N ATOM 0 H LYS A 59 -14.445 -19.516 16.005 1.00 20.01 H new ATOM 0 HA LYS A 59 -14.109 -18.119 13.678 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -15.275 -17.360 15.753 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -13.729 -17.174 16.558 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -14.527 -14.995 15.849 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -13.092 -15.405 14.930 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -14.454 -16.061 12.996 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -15.931 -15.838 13.912 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -13.935 -13.642 13.219 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -15.467 -13.913 12.412 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -15.897 -12.242 13.948 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -16.492 -13.633 14.718 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -14.994 -12.982 15.181 1.00 44.44 H new ATOM 890 N GLN A 60 -11.313 -18.107 15.437 1.00 12.52 N ATOM 891 CA GLN A 60 -9.880 -17.813 15.391 1.00 60.11 C ATOM 892 C GLN A 60 -9.201 -18.522 14.214 1.00 73.42 C ATOM 893 O GLN A 60 -8.415 -17.917 13.486 1.00 12.21 O ATOM 894 CB GLN A 60 -9.215 -18.222 16.712 1.00 71.20 C ATOM 895 CG GLN A 60 -7.735 -17.855 16.805 1.00 21.32 C ATOM 896 CD GLN A 60 -7.089 -18.278 18.119 1.00 4.32 C ATOM 897 OE1 GLN A 60 -5.901 -18.594 18.164 1.00 72.30 O ATOM 898 NE2 GLN A 60 -7.856 -18.266 19.203 1.00 42.31 N ATOM 0 H GLN A 60 -11.624 -18.523 16.315 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.761 -16.739 15.247 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -9.748 -17.749 17.537 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -9.320 -19.299 16.841 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -7.200 -18.322 15.978 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -7.627 -16.777 16.686 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -8.838 -17.999 19.130 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -7.463 -18.524 20.108 1.00 42.31 H new ATOM 907 N GLN A 61 -9.519 -19.799 14.019 1.00 11.51 N ATOM 908 CA GLN A 61 -8.907 -20.586 12.948 1.00 25.23 C ATOM 909 C GLN A 61 -9.470 -20.178 11.589 1.00 25.12 C ATOM 910 O GLN A 61 -8.742 -20.099 10.599 1.00 72.45 O ATOM 911 CB GLN A 61 -9.136 -22.084 13.177 1.00 32.13 C ATOM 912 CG GLN A 61 -8.533 -22.607 14.476 1.00 4.10 C ATOM 913 CD GLN A 61 -8.759 -24.097 14.665 1.00 71.32 C ATOM 914 OE1 GLN A 61 -9.773 -24.516 15.228 1.00 3.32 O ATOM 915 NE2 GLN A 61 -7.820 -24.905 14.198 1.00 15.31 N ATOM 0 H GLN A 61 -10.195 -20.311 14.586 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.835 -20.389 12.958 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -10.208 -22.282 13.179 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -8.711 -22.639 12.341 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -7.463 -22.401 14.484 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -8.968 -22.067 15.317 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -6.996 -24.517 13.738 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -7.921 -25.915 14.298 1.00 15.31 H new ATOM 924 N CYS A 62 -10.770 -19.908 11.561 1.00 12.43 N ATOM 925 CA CYS A 62 -11.464 -19.541 10.332 1.00 63.15 C ATOM 926 C CYS A 62 -10.839 -18.279 9.728 1.00 45.14 C ATOM 927 O CYS A 62 -10.502 -18.246 8.539 1.00 24.33 O ATOM 928 CB CYS A 62 -12.957 -19.334 10.625 1.00 43.44 C ATOM 929 SG CYS A 62 -14.019 -19.414 9.166 1.00 5.43 S ATOM 0 H CYS A 62 -11.370 -19.937 12.385 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.363 -20.346 9.604 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -13.283 -20.090 11.339 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -13.090 -18.364 11.104 1.00 43.44 H new ATOM 0 HG CYS A 62 -14.576 -20.587 9.098 1.00 5.43 H new ATOM 935 N LEU A 63 -10.658 -17.249 10.559 1.00 32.10 N ATOM 936 CA LEU A 63 -10.031 -16.008 10.107 1.00 54.21 C ATOM 937 C LEU A 63 -8.554 -16.240 9.786 1.00 45.12 C ATOM 938 O LEU A 63 -8.028 -15.693 8.819 1.00 0.30 O ATOM 939 CB LEU A 63 -10.230 -14.870 11.136 1.00 51.43 C ATOM 940 CG LEU A 63 -9.609 -15.068 12.539 1.00 12.23 C ATOM 941 CD1 LEU A 63 -8.136 -14.657 12.563 1.00 32.23 C ATOM 942 CD2 LEU A 63 -10.397 -14.291 13.594 1.00 43.32 C ATOM 0 H LEU A 63 -10.935 -17.251 11.541 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.522 -15.689 9.188 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.819 -13.955 10.711 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -11.301 -14.711 11.260 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.663 -16.131 12.775 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.732 -14.809 13.564 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.577 -15.263 11.850 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -8.047 -13.605 12.292 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -9.943 -14.444 14.573 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -10.383 -13.229 13.350 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -11.428 -14.645 13.612 1.00 43.32 H new ATOM 954 N GLN A 64 -7.899 -17.085 10.583 1.00 23.35 N ATOM 955 CA GLN A 64 -6.500 -17.449 10.340 1.00 61.05 C ATOM 956 C GLN A 64 -6.353 -18.114 8.977 1.00 42.03 C ATOM 957 O GLN A 64 -5.331 -17.962 8.300 1.00 43.03 O ATOM 958 CB GLN A 64 -5.993 -18.396 11.441 1.00 61.12 C ATOM 959 CG GLN A 64 -4.567 -18.898 11.220 1.00 33.54 C ATOM 960 CD GLN A 64 -4.123 -19.902 12.268 1.00 74.01 C ATOM 961 OE1 GLN A 64 -4.302 -21.114 12.107 1.00 25.14 O ATOM 962 NE2 GLN A 64 -3.541 -19.406 13.347 1.00 60.21 N ATOM 0 H GLN A 64 -8.313 -17.531 11.402 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.901 -16.538 10.355 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -6.041 -17.880 12.400 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.663 -19.253 11.506 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.498 -19.356 10.233 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.884 -18.049 11.226 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -3.413 -18.398 13.440 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -3.220 -20.031 14.086 1.00 60.21 H new ATOM 971 N ARG A 65 -7.385 -18.841 8.571 1.00 40.34 N ATOM 972 CA ARG A 65 -7.338 -19.603 7.334 1.00 13.52 C ATOM 973 C ARG A 65 -7.510 -18.681 6.130 1.00 14.24 C ATOM 974 O ARG A 65 -6.773 -18.789 5.152 1.00 44.41 O ATOM 975 CB ARG A 65 -8.404 -20.708 7.345 1.00 2.22 C ATOM 976 CG ARG A 65 -8.218 -21.740 6.237 1.00 23.32 C ATOM 977 CD ARG A 65 -8.974 -23.033 6.520 1.00 54.45 C ATOM 978 NE ARG A 65 -8.508 -24.119 5.653 1.00 65.22 N ATOM 979 CZ ARG A 65 -7.583 -25.015 6.005 1.00 14.34 C ATOM 980 NH1 ARG A 65 -7.142 -25.074 7.253 1.00 74.43 N ATOM 981 NH2 ARG A 65 -7.144 -25.897 5.122 1.00 73.25 N ATOM 0 H ARG A 65 -8.265 -18.918 9.082 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.361 -20.079 7.253 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.382 -21.214 8.310 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.389 -20.253 7.246 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.561 -21.321 5.291 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.157 -21.960 6.122 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -8.840 -23.315 7.564 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -10.041 -22.874 6.367 1.00 54.45 H new ATOM 0 HE ARG A 65 -8.916 -24.195 4.721 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -7.509 -24.431 7.955 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -6.435 -25.762 7.512 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -7.512 -25.893 4.171 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -6.437 -26.581 5.392 1.00 73.25 H new ATOM 995 N ILE A 66 -8.461 -17.753 6.214 1.00 5.32 N ATOM 996 CA ILE A 66 -8.693 -16.806 5.123 1.00 74.32 C ATOM 997 C ILE A 66 -7.514 -15.852 4.979 1.00 34.13 C ATOM 998 O ILE A 66 -7.167 -15.450 3.860 1.00 70.50 O ATOM 999 CB ILE A 66 -9.996 -15.989 5.309 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -9.960 -15.158 6.598 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -11.200 -16.915 5.314 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -11.150 -14.236 6.764 1.00 42.21 C ATOM 0 H ILE A 66 -9.078 -17.636 7.017 1.00 5.32 H new ATOM 0 HA ILE A 66 -8.800 -17.401 4.216 1.00 74.32 H new ATOM 0 HB ILE A 66 -10.079 -15.298 4.470 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -9.913 -15.833 7.453 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -9.047 -14.563 6.610 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -12.109 -16.329 5.445 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -11.249 -17.453 4.367 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -11.107 -17.629 6.133 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -11.054 -13.682 7.698 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -11.187 -13.536 5.929 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -12.067 -14.825 6.785 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.895 -15.501 6.112 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.704 -14.663 6.098 1.00 71.01 C ATOM 1016 C GLU A 67 -4.649 -15.269 5.186 1.00 51.43 C ATOM 1017 O GLU A 67 -4.220 -14.650 4.227 1.00 55.34 O ATOM 1018 CB GLU A 67 -5.104 -14.519 7.505 1.00 61.10 C ATOM 1019 CG GLU A 67 -5.810 -13.542 8.428 1.00 14.42 C ATOM 1020 CD GLU A 67 -5.048 -13.368 9.732 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -4.136 -12.514 9.781 1.00 24.22 O ATOM 1022 OE2 GLU A 67 -5.335 -14.102 10.700 1.00 43.23 O ATOM 0 H GLU A 67 -7.202 -15.785 7.042 1.00 53.30 H new ATOM 0 HA GLU A 67 -6.002 -13.680 5.734 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -5.100 -15.500 7.980 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -4.064 -14.209 7.406 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -5.911 -12.577 7.931 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -6.818 -13.900 8.638 1.00 14.42 H new ATOM 1029 N GLN A 68 -4.293 -16.513 5.465 1.00 2.11 N ATOM 1030 CA GLN A 68 -3.178 -17.176 4.794 1.00 35.25 C ATOM 1031 C GLN A 68 -3.443 -17.396 3.301 1.00 3.20 C ATOM 1032 O GLN A 68 -2.538 -17.786 2.555 1.00 2.44 O ATOM 1033 CB GLN A 68 -2.900 -18.521 5.477 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.483 -18.396 6.941 1.00 72.43 C ATOM 1035 CD GLN A 68 -2.325 -19.749 7.614 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -1.256 -20.361 7.571 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -3.390 -20.224 8.243 1.00 13.54 N ATOM 0 H GLN A 68 -4.764 -17.092 6.160 1.00 2.11 H new ATOM 0 HA GLN A 68 -2.308 -16.524 4.874 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -3.795 -19.140 5.416 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -2.114 -19.041 4.928 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -1.542 -17.850 7.003 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -3.227 -17.810 7.480 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -4.257 -19.686 8.256 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -3.343 -21.127 8.715 1.00 13.54 H new ATOM 1046 N LEU A 69 -4.678 -17.166 2.865 1.00 70.13 N ATOM 1047 CA LEU A 69 -5.056 -17.478 1.482 1.00 22.31 C ATOM 1048 C LEU A 69 -5.152 -16.224 0.608 1.00 33.43 C ATOM 1049 O LEU A 69 -4.348 -16.027 -0.308 1.00 63.24 O ATOM 1050 CB LEU A 69 -6.406 -18.218 1.469 1.00 23.42 C ATOM 1051 CG LEU A 69 -6.417 -19.592 2.161 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -7.819 -20.199 2.144 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -5.414 -20.538 1.503 1.00 42.22 C ATOM 0 H LEU A 69 -5.426 -16.771 3.435 1.00 70.13 H new ATOM 0 HA LEU A 69 -4.273 -18.111 1.065 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -7.152 -17.584 1.948 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -6.718 -18.350 0.433 1.00 23.42 H new ATOM 0 HG LEU A 69 -6.121 -19.448 3.200 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -7.801 -21.170 2.639 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -8.508 -19.537 2.668 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -8.149 -20.324 1.113 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -5.439 -21.503 2.008 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -5.674 -20.671 0.453 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -4.412 -20.115 1.577 1.00 42.22 H new ATOM 1065 N TRP A 70 -6.144 -15.384 0.898 1.00 4.00 N ATOM 1066 CA TRP A 70 -6.356 -14.137 0.162 1.00 33.32 C ATOM 1067 C TRP A 70 -5.533 -13.002 0.755 1.00 14.11 C ATOM 1068 O TRP A 70 -4.721 -12.364 0.082 1.00 5.44 O ATOM 1069 CB TRP A 70 -7.847 -13.773 0.168 1.00 44.12 C ATOM 1070 CG TRP A 70 -8.161 -12.456 -0.488 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -8.403 -11.264 0.139 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -8.262 -12.195 -1.894 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -8.649 -10.283 -0.789 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -8.567 -10.827 -2.043 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -8.125 -12.981 -3.042 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -8.735 -10.231 -3.292 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -8.292 -12.388 -4.281 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -8.595 -11.026 -4.397 1.00 22.44 C ATOM 0 H TRP A 70 -6.820 -15.546 1.645 1.00 4.00 H new ATOM 0 HA TRP A 70 -6.028 -14.287 -0.867 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -8.404 -14.561 -0.339 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -8.199 -13.746 1.199 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -8.401 -11.116 1.209 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -8.859 -9.307 -0.579 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -7.893 -14.033 -2.963 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -8.967 -9.180 -3.384 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -8.187 -12.986 -5.174 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -8.721 -10.594 -5.379 1.00 22.44 H new ATOM 1089 N THR A 71 -5.746 -12.799 2.044 1.00 54.12 N ATOM 1090 CA THR A 71 -5.234 -11.647 2.770 1.00 14.01 C ATOM 1091 C THR A 71 -3.729 -11.763 3.022 1.00 15.51 C ATOM 1092 O THR A 71 -3.080 -10.802 3.412 1.00 20.13 O ATOM 1093 CB THR A 71 -5.987 -11.520 4.113 1.00 13.44 C ATOM 1094 OG1 THR A 71 -7.390 -11.732 3.895 1.00 21.02 O ATOM 1095 CG2 THR A 71 -5.780 -10.153 4.741 1.00 55.35 C ATOM 0 H THR A 71 -6.287 -13.439 2.625 1.00 54.12 H new ATOM 0 HA THR A 71 -5.397 -10.756 2.163 1.00 14.01 H new ATOM 0 HB THR A 71 -5.590 -12.272 4.795 1.00 13.44 H new ATOM 0 HG1 THR A 71 -7.869 -11.653 4.746 1.00 21.02 H new ATOM 0 HG21 THR A 71 -6.324 -10.100 5.684 1.00 55.35 H new ATOM 0 HG22 THR A 71 -4.718 -9.995 4.926 1.00 55.35 H new ATOM 0 HG23 THR A 71 -6.150 -9.382 4.065 1.00 55.35 H new ATOM 1103 N ASP A 72 -3.199 -12.951 2.770 1.00 23.54 N ATOM 1104 CA ASP A 72 -1.826 -13.329 3.124 1.00 73.31 C ATOM 1105 C ASP A 72 -0.779 -12.266 2.782 1.00 64.32 C ATOM 1106 O ASP A 72 0.293 -12.228 3.391 1.00 42.51 O ATOM 1107 CB ASP A 72 -1.477 -14.626 2.420 1.00 14.44 C ATOM 1108 CG ASP A 72 -0.038 -15.074 2.642 1.00 72.24 C ATOM 1109 OD1 ASP A 72 0.260 -15.644 3.712 1.00 35.04 O ATOM 1110 OD2 ASP A 72 0.799 -14.870 1.736 1.00 33.45 O ATOM 0 H ASP A 72 -3.716 -13.698 2.305 1.00 23.54 H new ATOM 0 HA ASP A 72 -1.801 -13.442 4.208 1.00 73.31 H new ATOM 0 HB2 ASP A 72 -2.150 -15.410 2.767 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -1.650 -14.507 1.351 1.00 14.44 H new