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= -0.155 X(o=-0.15,f=-0.07) USER MOD Single : A 33 ASN : amide:sc= -0.373 X(o=-0.37,f=-0.78) USER MOD Single : A 36 GLN : amide:sc= 0.477 K(o=0.48,f=-0.36) USER MOD Single : A 37 TYR OH : rot 180:sc= -0.0763 USER MOD Single : A 38 SER OG : rot -13:sc= 0.316 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 USER MOD Single : A 59 LYS NZ :NH3+ -163:sc= -0.045 (180deg=-0.345) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 GLN : amide:sc= -1.7! C(o=-1.7!,f=-6.2!) USER MOD Single : A 62 CYS SG : rot 85:sc= -4.49! USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 GLN : amide:sc= -0.0122 X(o=-0.012,f=-0.4) USER MOD Single : A 71 THR OG1 : rot 148:sc= 0.651 USER MOD ----------------------------------------------------------------- ATOM 363 N LEU A 26 -18.181 -24.111 14.999 1.00 21.21 N ATOM 364 CA LEU A 26 -17.519 -24.034 13.697 1.00 15.43 C ATOM 365 C LEU A 26 -18.015 -22.854 12.862 1.00 11.11 C ATOM 366 O LEU A 26 -19.198 -22.498 12.889 1.00 33.23 O ATOM 367 CB LEU A 26 -17.701 -25.343 12.909 1.00 3.44 C ATOM 368 CG LEU A 26 -16.985 -26.579 13.488 1.00 42.43 C ATOM 369 CD1 LEU A 26 -17.634 -27.038 14.793 1.00 63.11 C ATOM 370 CD2 LEU A 26 -16.956 -27.715 12.467 1.00 21.13 C ATOM 0 HA LEU A 26 -16.459 -23.879 13.896 1.00 15.43 H new ATOM 0 HB2 LEU A 26 -18.767 -25.561 12.844 1.00 3.44 H new ATOM 0 HB3 LEU A 26 -17.346 -25.185 11.891 1.00 3.44 H new ATOM 0 HG LEU A 26 -15.957 -26.293 13.712 1.00 42.43 H new ATOM 0 HD11 LEU A 26 -17.105 -27.911 15.175 1.00 63.11 H new ATOM 0 HD12 LEU A 26 -17.584 -26.234 15.527 1.00 63.11 H new ATOM 0 HD13 LEU A 26 -18.677 -27.297 14.609 1.00 63.11 H new ATOM 0 HD21 LEU A 26 -16.446 -28.577 12.897 1.00 21.13 H new ATOM 0 HD22 LEU A 26 -17.976 -27.992 12.202 1.00 21.13 H new ATOM 0 HD23 LEU A 26 -16.425 -27.387 11.573 1.00 21.13 H new ATOM 382 N TYR A 27 -17.079 -22.262 12.128 1.00 5.01 N ATOM 383 CA TYR A 27 -17.342 -21.195 11.175 1.00 1.23 C ATOM 384 C TYR A 27 -16.796 -21.602 9.811 1.00 21.45 C ATOM 385 O TYR A 27 -15.814 -22.349 9.728 1.00 35.30 O ATOM 386 CB TYR A 27 -16.661 -19.886 11.619 1.00 52.12 C ATOM 387 CG TYR A 27 -17.413 -19.094 12.672 1.00 2.32 C ATOM 388 CD1 TYR A 27 -17.804 -19.673 13.873 1.00 64.22 C ATOM 389 CD2 TYR A 27 -17.723 -17.753 12.460 1.00 22.21 C ATOM 390 CE1 TYR A 27 -18.484 -18.944 14.829 1.00 54.23 C ATOM 391 CE2 TYR A 27 -18.401 -17.018 13.410 1.00 1.01 C ATOM 392 CZ TYR A 27 -18.780 -17.617 14.592 1.00 13.21 C ATOM 393 OH TYR A 27 -19.455 -16.888 15.541 1.00 30.44 O ATOM 0 H TYR A 27 -16.093 -22.519 12.182 1.00 5.01 H new ATOM 0 HA TYR A 27 -18.418 -21.029 11.122 1.00 1.23 H new ATOM 0 HB2 TYR A 27 -15.669 -20.123 12.004 1.00 52.12 H new ATOM 0 HB3 TYR A 27 -16.519 -19.253 10.743 1.00 52.12 H new ATOM 0 HD1 TYR A 27 -17.572 -20.711 14.062 1.00 64.22 H new ATOM 0 HD2 TYR A 27 -17.427 -17.280 11.535 1.00 22.21 H new ATOM 0 HE1 TYR A 27 -18.782 -19.410 15.757 1.00 54.23 H new ATOM 0 HE2 TYR A 27 -18.634 -15.979 13.229 1.00 1.01 H new ATOM 0 HH TYR A 27 -19.583 -15.971 15.219 1.00 30.44 H new ATOM 403 N PHE A 28 -17.441 -21.126 8.759 1.00 71.32 N ATOM 404 CA PHE A 28 -16.955 -21.302 7.396 1.00 10.14 C ATOM 405 C PHE A 28 -16.440 -19.977 6.861 1.00 42.44 C ATOM 406 O PHE A 28 -16.643 -18.930 7.478 1.00 44.14 O ATOM 407 CB PHE A 28 -18.077 -21.831 6.477 1.00 40.34 C ATOM 408 CG PHE A 28 -17.906 -23.272 6.078 1.00 41.12 C ATOM 409 CD1 PHE A 28 -16.683 -23.727 5.619 1.00 65.42 C ATOM 410 CD2 PHE A 28 -18.959 -24.171 6.160 1.00 74.33 C ATOM 411 CE1 PHE A 28 -16.514 -25.041 5.249 1.00 62.14 C ATOM 412 CE2 PHE A 28 -18.787 -25.492 5.792 1.00 21.32 C ATOM 413 CZ PHE A 28 -17.566 -25.925 5.336 1.00 60.33 C ATOM 0 H PHE A 28 -18.316 -20.606 8.823 1.00 71.32 H new ATOM 0 HA PHE A 28 -16.146 -22.032 7.410 1.00 10.14 H new ATOM 0 HB2 PHE A 28 -19.035 -21.715 6.985 1.00 40.34 H new ATOM 0 HB3 PHE A 28 -18.117 -21.217 5.577 1.00 40.34 H new ATOM 0 HD1 PHE A 28 -15.851 -23.042 5.550 1.00 65.42 H new ATOM 0 HD2 PHE A 28 -19.922 -23.836 6.515 1.00 74.33 H new ATOM 0 HE1 PHE A 28 -15.554 -25.380 4.889 1.00 62.14 H new ATOM 0 HE2 PHE A 28 -19.613 -26.184 5.863 1.00 21.32 H new ATOM 0 HZ PHE A 28 -17.431 -26.957 5.046 1.00 60.33 H new ATOM 423 N VAL A 29 -15.776 -20.027 5.714 1.00 31.31 N ATOM 424 CA VAL A 29 -15.365 -18.824 5.018 1.00 3.35 C ATOM 425 C VAL A 29 -16.385 -18.564 3.915 1.00 63.31 C ATOM 426 O VAL A 29 -16.839 -19.503 3.278 1.00 22.10 O ATOM 427 CB VAL A 29 -13.939 -19.002 4.439 1.00 23.40 C ATOM 428 CG1 VAL A 29 -13.578 -17.878 3.473 1.00 63.55 C ATOM 429 CG2 VAL A 29 -12.911 -19.113 5.569 1.00 71.30 C ATOM 0 H VAL A 29 -15.511 -20.894 5.247 1.00 31.31 H new ATOM 0 HA VAL A 29 -15.330 -17.972 5.697 1.00 3.35 H new ATOM 0 HB VAL A 29 -13.924 -19.931 3.869 1.00 23.40 H new ATOM 0 HG11 VAL A 29 -12.571 -18.038 3.088 1.00 63.55 H new ATOM 0 HG12 VAL A 29 -14.286 -17.869 2.644 1.00 63.55 H new ATOM 0 HG13 VAL A 29 -13.619 -16.922 3.995 1.00 63.55 H new ATOM 0 HG21 VAL A 29 -11.915 -19.238 5.144 1.00 71.30 H new ATOM 0 HG22 VAL A 29 -12.936 -18.207 6.174 1.00 71.30 H new ATOM 0 HG23 VAL A 29 -13.149 -19.974 6.194 1.00 71.30 H new ATOM 439 N VAL A 30 -16.799 -17.319 3.719 1.00 64.44 N ATOM 440 CA VAL A 30 -17.847 -17.016 2.746 1.00 74.31 C ATOM 441 C VAL A 30 -17.534 -15.760 1.949 1.00 41.10 C ATOM 442 O VAL A 30 -16.693 -14.937 2.351 1.00 44.12 O ATOM 443 CB VAL A 30 -19.232 -16.852 3.419 1.00 20.14 C ATOM 444 CG1 VAL A 30 -19.659 -18.149 4.096 1.00 2.32 C ATOM 445 CG2 VAL A 30 -19.227 -15.691 4.413 1.00 64.13 C ATOM 0 H VAL A 30 -16.431 -16.507 4.215 1.00 64.44 H new ATOM 0 HA VAL A 30 -17.880 -17.869 2.068 1.00 74.31 H new ATOM 0 HB VAL A 30 -19.960 -16.620 2.641 1.00 20.14 H new ATOM 0 HG11 VAL A 30 -20.635 -18.012 4.563 1.00 2.32 H new ATOM 0 HG12 VAL A 30 -19.721 -18.944 3.353 1.00 2.32 H new ATOM 0 HG13 VAL A 30 -18.928 -18.420 4.857 1.00 2.32 H new ATOM 0 HG21 VAL A 30 -20.212 -15.599 4.870 1.00 64.13 H new ATOM 0 HG22 VAL A 30 -18.483 -15.878 5.188 1.00 64.13 H new ATOM 0 HG23 VAL A 30 -18.982 -14.766 3.891 1.00 64.13 H new ATOM 455 N ARG A 31 -18.223 -15.627 0.814 1.00 74.21 N ATOM 456 CA ARG A 31 -18.043 -14.481 -0.082 1.00 61.34 C ATOM 457 C ARG A 31 -19.140 -14.458 -1.146 1.00 65.32 C ATOM 458 O ARG A 31 -19.915 -15.410 -1.257 1.00 35.24 O ATOM 459 CB ARG A 31 -16.679 -14.586 -0.776 1.00 41.42 C ATOM 460 CG ARG A 31 -16.582 -15.817 -1.667 1.00 24.13 C ATOM 461 CD ARG A 31 -15.248 -15.931 -2.386 1.00 34.43 C ATOM 462 NE ARG A 31 -15.243 -17.096 -3.271 1.00 52.03 N ATOM 463 CZ ARG A 31 -14.163 -17.618 -3.841 1.00 70.33 C ATOM 464 NH1 ARG A 31 -12.963 -17.091 -3.634 1.00 13.04 N ATOM 465 NH2 ARG A 31 -14.296 -18.679 -4.627 1.00 53.34 N ATOM 0 H ARG A 31 -18.915 -16.303 0.491 1.00 74.21 H new ATOM 0 HA ARG A 31 -18.096 -13.565 0.507 1.00 61.34 H new ATOM 0 HB2 ARG A 31 -16.508 -13.691 -1.375 1.00 41.42 H new ATOM 0 HB3 ARG A 31 -15.892 -14.621 -0.023 1.00 41.42 H new ATOM 0 HG2 ARG A 31 -16.738 -16.709 -1.061 1.00 24.13 H new ATOM 0 HG3 ARG A 31 -17.384 -15.788 -2.405 1.00 24.13 H new ATOM 0 HD2 ARG A 31 -15.061 -15.026 -2.964 1.00 34.43 H new ATOM 0 HD3 ARG A 31 -14.441 -16.016 -1.658 1.00 34.43 H new ATOM 0 HE ARG A 31 -16.139 -17.542 -3.465 1.00 52.03 H new ATOM 0 HH11 ARG A 31 -12.862 -16.275 -3.031 1.00 13.04 H new ATOM 0 HH12 ARG A 31 -12.142 -17.502 -4.078 1.00 13.04 H new ATOM 0 HH21 ARG A 31 -15.219 -19.083 -4.787 1.00 53.34 H new ATOM 0 HH22 ARG A 31 -13.475 -19.091 -5.071 1.00 53.34 H new ATOM 479 N ASN A 32 -19.221 -13.363 -1.905 1.00 2.23 N ATOM 480 CA ASN A 32 -20.014 -13.334 -3.139 1.00 31.43 C ATOM 481 C ASN A 32 -19.654 -12.107 -3.976 1.00 1.13 C ATOM 482 O ASN A 32 -19.499 -11.016 -3.438 1.00 32.34 O ATOM 483 CB ASN A 32 -21.515 -13.299 -2.811 1.00 44.45 C ATOM 484 CG ASN A 32 -21.982 -11.938 -2.318 1.00 22.14 C ATOM 485 OD1 ASN A 32 -22.532 -11.140 -3.081 1.00 21.30 O ATOM 486 ND2 ASN A 32 -21.728 -11.645 -1.054 1.00 21.21 N ATOM 0 H ASN A 32 -18.749 -12.485 -1.689 1.00 2.23 H new ATOM 0 HA ASN A 32 -19.789 -14.237 -3.707 1.00 31.43 H new ATOM 0 HB2 ASN A 32 -22.083 -13.572 -3.701 1.00 44.45 H new ATOM 0 HB3 ASN A 32 -21.733 -14.049 -2.051 1.00 44.45 H new ATOM 0 HD21 ASN A 32 -21.989 -10.733 -0.680 1.00 21.21 H new ATOM 0 HD22 ASN A 32 -21.271 -12.331 -0.453 1.00 21.21 H new ATOM 493 N ASN A 33 -19.577 -12.305 -5.297 1.00 42.50 N ATOM 494 CA ASN A 33 -19.365 -11.233 -6.296 1.00 1.24 C ATOM 495 C ASN A 33 -18.295 -10.187 -5.891 1.00 14.24 C ATOM 496 O ASN A 33 -18.111 -9.183 -6.585 1.00 32.20 O ATOM 497 CB ASN A 33 -20.711 -10.539 -6.583 1.00 73.12 C ATOM 498 CG ASN A 33 -20.686 -9.690 -7.846 1.00 2.33 C ATOM 499 OD1 ASN A 33 -20.386 -8.495 -7.808 1.00 42.53 O ATOM 500 ND2 ASN A 33 -21.008 -10.298 -8.979 1.00 65.15 N ATOM 0 H ASN A 33 -19.661 -13.231 -5.717 1.00 42.50 H new ATOM 0 HA ASN A 33 -18.975 -11.713 -7.193 1.00 1.24 H new ATOM 0 HB2 ASN A 33 -21.491 -11.295 -6.676 1.00 73.12 H new ATOM 0 HB3 ASN A 33 -20.977 -9.909 -5.734 1.00 73.12 H new ATOM 0 HD21 ASN A 33 -21.012 -9.775 -9.855 1.00 65.15 H new ATOM 0 HD22 ASN A 33 -21.251 -11.289 -8.975 1.00 65.15 H new ATOM 507 N GLU A 34 -17.559 -10.437 -4.809 1.00 12.12 N ATOM 508 CA GLU A 34 -16.686 -9.419 -4.218 1.00 15.25 C ATOM 509 C GLU A 34 -15.206 -9.770 -4.376 1.00 55.43 C ATOM 510 O GLU A 34 -14.356 -8.882 -4.455 1.00 11.43 O ATOM 511 CB GLU A 34 -17.051 -9.226 -2.733 1.00 31.40 C ATOM 512 CG GLU A 34 -16.899 -10.481 -1.876 1.00 45.21 C ATOM 513 CD GLU A 34 -17.588 -10.355 -0.519 1.00 55.45 C ATOM 514 OE1 GLU A 34 -17.233 -9.438 0.255 1.00 70.25 O ATOM 515 OE2 GLU A 34 -18.501 -11.162 -0.231 1.00 52.32 O ATOM 0 H GLU A 34 -17.548 -11.334 -4.323 1.00 12.12 H new ATOM 0 HA GLU A 34 -16.845 -8.483 -4.753 1.00 15.25 H new ATOM 0 HB2 GLU A 34 -16.423 -8.439 -2.317 1.00 31.40 H new ATOM 0 HB3 GLU A 34 -18.082 -8.879 -2.667 1.00 31.40 H new ATOM 0 HG2 GLU A 34 -17.314 -11.334 -2.412 1.00 45.21 H new ATOM 0 HG3 GLU A 34 -15.839 -10.686 -1.723 1.00 45.21 H new ATOM 522 N GLY A 35 -14.901 -11.064 -4.413 1.00 13.30 N ATOM 523 CA GLY A 35 -13.522 -11.512 -4.571 1.00 3.53 C ATOM 524 C GLY A 35 -12.755 -11.550 -3.258 1.00 21.20 C ATOM 525 O GLY A 35 -11.769 -12.278 -3.133 1.00 11.05 O ATOM 0 H GLY A 35 -15.586 -11.816 -4.336 1.00 13.30 H new ATOM 0 HA2 GLY A 35 -13.518 -12.507 -5.017 1.00 3.53 H new ATOM 0 HA3 GLY A 35 -13.008 -10.849 -5.267 1.00 3.53 H new ATOM 529 N GLN A 36 -13.212 -10.771 -2.278 1.00 72.42 N ATOM 530 CA GLN A 36 -12.608 -10.770 -0.946 1.00 74.31 C ATOM 531 C GLN A 36 -13.261 -11.844 -0.076 1.00 21.04 C ATOM 532 O GLN A 36 -14.229 -12.482 -0.493 1.00 51.11 O ATOM 533 CB GLN A 36 -12.725 -9.383 -0.290 1.00 41.20 C ATOM 534 CG GLN A 36 -14.148 -8.836 -0.238 1.00 14.33 C ATOM 535 CD GLN A 36 -14.258 -7.488 0.465 1.00 24.11 C ATOM 536 OE1 GLN A 36 -13.320 -6.687 0.465 1.00 61.54 O ATOM 537 NE2 GLN A 36 -15.415 -7.220 1.052 1.00 51.11 N ATOM 0 H GLN A 36 -14.000 -10.132 -2.382 1.00 72.42 H new ATOM 0 HA GLN A 36 -11.547 -10.999 -1.044 1.00 74.31 H new ATOM 0 HB2 GLN A 36 -12.331 -9.439 0.725 1.00 41.20 H new ATOM 0 HB3 GLN A 36 -12.097 -8.680 -0.837 1.00 41.20 H new ATOM 0 HG2 GLN A 36 -14.528 -8.738 -1.255 1.00 14.33 H new ATOM 0 HG3 GLN A 36 -14.787 -9.556 0.273 1.00 14.33 H new ATOM 0 HE21 GLN A 36 -16.169 -7.907 1.032 1.00 51.11 H new ATOM 0 HE22 GLN A 36 -15.552 -6.326 1.524 1.00 51.11 H new ATOM 546 N TYR A 37 -12.728 -12.046 1.125 1.00 44.03 N ATOM 547 CA TYR A 37 -13.178 -13.134 1.993 1.00 31.33 C ATOM 548 C TYR A 37 -13.796 -12.625 3.282 1.00 72.14 C ATOM 549 O TYR A 37 -13.438 -11.557 3.780 1.00 73.10 O ATOM 550 CB TYR A 37 -12.004 -14.060 2.332 1.00 65.43 C ATOM 551 CG TYR A 37 -11.659 -15.016 1.218 1.00 23.52 C ATOM 552 CD1 TYR A 37 -12.588 -15.954 0.806 1.00 60.30 C ATOM 553 CD2 TYR A 37 -10.428 -14.976 0.579 1.00 24.31 C ATOM 554 CE1 TYR A 37 -12.304 -16.840 -0.216 1.00 72.34 C ATOM 555 CE2 TYR A 37 -10.132 -15.855 -0.448 1.00 24.44 C ATOM 556 CZ TYR A 37 -11.073 -16.787 -0.841 1.00 11.32 C ATOM 557 OH TYR A 37 -10.784 -17.663 -1.863 1.00 0.35 O ATOM 0 H TYR A 37 -11.984 -11.472 1.521 1.00 44.03 H new ATOM 0 HA TYR A 37 -13.944 -13.681 1.444 1.00 31.33 H new ATOM 0 HB2 TYR A 37 -11.128 -13.455 2.566 1.00 65.43 H new ATOM 0 HB3 TYR A 37 -12.247 -14.630 3.229 1.00 65.43 H new ATOM 0 HD1 TYR A 37 -13.552 -15.995 1.291 1.00 60.30 H new ATOM 0 HD2 TYR A 37 -9.691 -14.249 0.887 1.00 24.31 H new ATOM 0 HE1 TYR A 37 -13.039 -17.569 -0.524 1.00 72.34 H new ATOM 0 HE2 TYR A 37 -9.171 -15.813 -0.939 1.00 24.44 H new ATOM 0 HH TYR A 37 -9.878 -17.492 -2.194 1.00 0.35 H new ATOM 567 N SER A 38 -14.728 -13.409 3.813 1.00 71.15 N ATOM 568 CA SER A 38 -15.245 -13.198 5.154 1.00 73.51 C ATOM 569 C SER A 38 -15.539 -14.550 5.805 1.00 12.10 C ATOM 570 O SER A 38 -15.275 -15.590 5.206 1.00 11.10 O ATOM 571 CB SER A 38 -16.494 -12.307 5.122 1.00 52.44 C ATOM 572 OG SER A 38 -17.511 -12.865 4.304 1.00 71.45 O ATOM 0 H SER A 38 -15.143 -14.204 3.326 1.00 71.15 H new ATOM 0 HA SER A 38 -14.495 -12.680 5.752 1.00 73.51 H new ATOM 0 HB2 SER A 38 -16.873 -12.174 6.135 1.00 52.44 H new ATOM 0 HB3 SER A 38 -16.227 -11.318 4.749 1.00 52.44 H new ATOM 0 HG SER A 38 -17.134 -13.588 3.760 1.00 71.45 H new ATOM 578 N VAL A 39 -16.043 -14.541 7.038 1.00 63.03 N ATOM 579 CA VAL A 39 -16.386 -15.780 7.740 1.00 5.30 C ATOM 580 C VAL A 39 -17.867 -15.803 8.110 1.00 14.12 C ATOM 581 O VAL A 39 -18.544 -14.771 8.072 1.00 3.12 O ATOM 582 CB VAL A 39 -15.515 -15.996 9.002 1.00 35.10 C ATOM 583 CG1 VAL A 39 -14.073 -16.311 8.596 1.00 34.34 C ATOM 584 CG2 VAL A 39 -15.573 -14.776 9.923 1.00 24.42 C ATOM 0 H VAL A 39 -16.223 -13.691 7.572 1.00 63.03 H new ATOM 0 HA VAL A 39 -16.180 -16.601 7.053 1.00 5.30 H new ATOM 0 HB VAL A 39 -15.912 -16.846 9.558 1.00 35.10 H new ATOM 0 HG11 VAL A 39 -13.468 -16.461 9.490 1.00 34.34 H new ATOM 0 HG12 VAL A 39 -14.055 -17.216 7.989 1.00 34.34 H new ATOM 0 HG13 VAL A 39 -13.668 -15.480 8.019 1.00 34.34 H new ATOM 0 HG21 VAL A 39 -14.953 -14.954 10.802 1.00 24.42 H new ATOM 0 HG22 VAL A 39 -15.204 -13.900 9.390 1.00 24.42 H new ATOM 0 HG23 VAL A 39 -16.603 -14.604 10.235 1.00 24.42 H new ATOM 594 N TRP A 40 -18.357 -16.983 8.474 1.00 31.10 N ATOM 595 CA TRP A 40 -19.789 -17.212 8.658 1.00 74.31 C ATOM 596 C TRP A 40 -20.031 -18.315 9.683 1.00 25.31 C ATOM 597 O TRP A 40 -19.405 -19.373 9.626 1.00 1.51 O ATOM 598 CB TRP A 40 -20.392 -17.579 7.295 1.00 25.04 C ATOM 599 CG TRP A 40 -21.834 -18.003 7.299 1.00 64.03 C ATOM 600 CD1 TRP A 40 -22.920 -17.262 7.668 1.00 73.50 C ATOM 601 CD2 TRP A 40 -22.342 -19.266 6.857 1.00 63.34 C ATOM 602 NE1 TRP A 40 -24.070 -17.996 7.489 1.00 4.55 N ATOM 603 CE2 TRP A 40 -23.739 -19.223 6.989 1.00 73.33 C ATOM 604 CE3 TRP A 40 -21.749 -20.431 6.363 1.00 72.11 C ATOM 605 CZ2 TRP A 40 -24.552 -20.289 6.643 1.00 64.30 C ATOM 606 CZ3 TRP A 40 -22.560 -21.497 6.021 1.00 51.14 C ATOM 607 CH2 TRP A 40 -23.951 -21.418 6.158 1.00 71.21 C ATOM 0 H TRP A 40 -17.778 -17.804 8.649 1.00 31.10 H new ATOM 0 HA TRP A 40 -20.268 -16.311 9.040 1.00 74.31 H new ATOM 0 HB2 TRP A 40 -20.290 -16.719 6.633 1.00 25.04 H new ATOM 0 HB3 TRP A 40 -19.799 -18.386 6.864 1.00 25.04 H new ATOM 0 HD1 TRP A 40 -22.882 -16.250 8.044 1.00 73.50 H new ATOM 0 HE1 TRP A 40 -25.016 -17.676 7.696 1.00 4.55 H new ATOM 0 HE3 TRP A 40 -20.677 -20.497 6.250 1.00 72.11 H new ATOM 0 HZ2 TRP A 40 -25.625 -20.231 6.752 1.00 64.30 H new ATOM 0 HZ3 TRP A 40 -22.114 -22.405 5.642 1.00 51.14 H new ATOM 0 HH2 TRP A 40 -24.561 -22.264 5.876 1.00 71.21 H new ATOM 618 N MET A 41 -20.928 -18.049 10.625 1.00 15.53 N ATOM 619 CA MET A 41 -21.288 -19.013 11.662 1.00 1.22 C ATOM 620 C MET A 41 -22.035 -20.193 11.046 1.00 72.33 C ATOM 621 O MET A 41 -23.012 -20.000 10.322 1.00 71.32 O ATOM 622 CB MET A 41 -22.158 -18.335 12.734 1.00 42.31 C ATOM 623 CG MET A 41 -22.682 -19.283 13.809 1.00 31.15 C ATOM 624 SD MET A 41 -21.367 -20.047 14.778 1.00 32.11 S ATOM 625 CE MET A 41 -22.323 -21.086 15.881 1.00 73.30 C ATOM 0 H MET A 41 -21.426 -17.162 10.693 1.00 15.53 H new ATOM 0 HA MET A 41 -20.376 -19.382 12.132 1.00 1.22 H new ATOM 0 HB2 MET A 41 -21.576 -17.547 13.213 1.00 42.31 H new ATOM 0 HB3 MET A 41 -23.006 -17.853 12.246 1.00 42.31 H new ATOM 0 HG2 MET A 41 -23.346 -18.734 14.477 1.00 31.15 H new ATOM 0 HG3 MET A 41 -23.279 -20.064 13.337 1.00 31.15 H new ATOM 0 HE1 MET A 41 -21.650 -21.626 16.546 1.00 73.30 H new ATOM 0 HE2 MET A 41 -22.997 -20.466 16.472 1.00 73.30 H new ATOM 0 HE3 MET A 41 -22.905 -21.799 15.296 1.00 73.30 H new ATOM 635 N ASP A 42 -21.568 -21.406 11.322 1.00 51.30 N ATOM 636 CA ASP A 42 -22.211 -22.612 10.801 1.00 11.42 C ATOM 637 C ASP A 42 -23.477 -22.907 11.606 1.00 34.45 C ATOM 638 O ASP A 42 -23.625 -22.435 12.734 1.00 34.15 O ATOM 639 CB ASP A 42 -21.241 -23.803 10.859 1.00 70.44 C ATOM 640 CG ASP A 42 -21.707 -24.996 10.034 1.00 62.11 C ATOM 641 OD1 ASP A 42 -22.555 -25.774 10.518 1.00 14.52 O ATOM 642 OD2 ASP A 42 -21.220 -25.163 8.895 1.00 62.33 O ATOM 0 H ASP A 42 -20.748 -21.582 11.902 1.00 51.30 H new ATOM 0 HA ASP A 42 -22.486 -22.450 9.759 1.00 11.42 H new ATOM 0 HB2 ASP A 42 -20.262 -23.483 10.503 1.00 70.44 H new ATOM 0 HB3 ASP A 42 -21.118 -24.113 11.897 1.00 70.44 H new ATOM 647 N GLY A 43 -24.385 -23.688 11.030 1.00 43.50 N ATOM 648 CA GLY A 43 -25.656 -23.965 11.680 1.00 3.14 C ATOM 649 C GLY A 43 -26.752 -23.032 11.205 1.00 31.24 C ATOM 650 O GLY A 43 -27.753 -22.831 11.893 1.00 3.04 O ATOM 0 H GLY A 43 -24.264 -24.136 10.122 1.00 43.50 H new ATOM 0 HA2 GLY A 43 -25.947 -24.997 11.482 1.00 3.14 H new ATOM 0 HA3 GLY A 43 -25.540 -23.868 12.759 1.00 3.14 H new ATOM 654 N ARG A 44 -26.547 -22.443 10.030 1.00 4.12 N ATOM 655 CA ARG A 44 -27.547 -21.590 9.389 1.00 32.44 C ATOM 656 C ARG A 44 -27.426 -21.708 7.872 1.00 64.22 C ATOM 657 O ARG A 44 -26.578 -22.449 7.372 1.00 52.23 O ATOM 658 CB ARG A 44 -27.378 -20.124 9.834 1.00 0.23 C ATOM 659 CG ARG A 44 -25.945 -19.614 9.758 1.00 25.34 C ATOM 660 CD ARG A 44 -25.828 -18.156 10.195 1.00 30.41 C ATOM 661 NE ARG A 44 -26.614 -17.256 9.344 1.00 65.32 N ATOM 662 CZ ARG A 44 -26.208 -16.047 8.954 1.00 41.11 C ATOM 663 NH1 ARG A 44 -25.019 -15.581 9.318 1.00 33.33 N ATOM 664 NH2 ARG A 44 -26.992 -15.301 8.196 1.00 23.54 N ATOM 0 H ARG A 44 -25.684 -22.543 9.495 1.00 4.12 H new ATOM 0 HA ARG A 44 -28.540 -21.921 9.693 1.00 32.44 H new ATOM 0 HB2 ARG A 44 -28.011 -19.491 9.212 1.00 0.23 H new ATOM 0 HB3 ARG A 44 -27.735 -20.023 10.859 1.00 0.23 H new ATOM 0 HG2 ARG A 44 -25.307 -20.233 10.389 1.00 25.34 H new ATOM 0 HG3 ARG A 44 -25.579 -19.716 8.737 1.00 25.34 H new ATOM 0 HD2 ARG A 44 -26.163 -18.060 11.228 1.00 30.41 H new ATOM 0 HD3 ARG A 44 -24.781 -17.854 10.170 1.00 30.41 H new ATOM 0 HE ARG A 44 -27.530 -17.576 9.030 1.00 65.32 H new ATOM 0 HH11 ARG A 44 -24.405 -16.149 9.902 1.00 33.33 H new ATOM 0 HH12 ARG A 44 -24.719 -14.655 9.014 1.00 33.33 H new ATOM 0 HH21 ARG A 44 -27.907 -15.650 7.910 1.00 23.54 H new ATOM 0 HH22 ARG A 44 -26.683 -14.376 7.897 1.00 23.54 H new ATOM 678 N SER A 45 -28.284 -21.002 7.148 1.00 20.53 N ATOM 679 CA SER A 45 -28.203 -20.945 5.693 1.00 5.15 C ATOM 680 C SER A 45 -27.743 -19.559 5.262 1.00 72.32 C ATOM 681 O SER A 45 -27.937 -18.576 5.982 1.00 4.10 O ATOM 682 CB SER A 45 -29.564 -21.284 5.065 1.00 43.33 C ATOM 683 OG SER A 45 -30.030 -22.557 5.496 1.00 24.12 O ATOM 0 H SER A 45 -29.049 -20.457 7.547 1.00 20.53 H new ATOM 0 HA SER A 45 -27.479 -21.682 5.346 1.00 5.15 H new ATOM 0 HB2 SER A 45 -30.292 -20.518 5.334 1.00 43.33 H new ATOM 0 HB3 SER A 45 -29.478 -21.275 3.978 1.00 43.33 H new ATOM 0 HG SER A 45 -30.898 -22.745 5.082 1.00 24.12 H new ATOM 689 N LEU A 46 -27.124 -19.492 4.096 1.00 30.11 N ATOM 690 CA LEU A 46 -26.527 -18.261 3.606 1.00 41.30 C ATOM 691 C LEU A 46 -27.406 -17.645 2.518 1.00 52.25 C ATOM 692 O LEU A 46 -27.822 -18.344 1.591 1.00 65.25 O ATOM 693 CB LEU A 46 -25.126 -18.569 3.062 1.00 31.30 C ATOM 694 CG LEU A 46 -24.127 -17.408 3.057 1.00 40.51 C ATOM 695 CD1 LEU A 46 -24.040 -16.740 4.425 1.00 14.34 C ATOM 696 CD2 LEU A 46 -22.758 -17.922 2.642 1.00 11.43 C ATOM 0 H LEU A 46 -27.021 -20.286 3.464 1.00 30.11 H new ATOM 0 HA LEU A 46 -26.446 -17.541 4.420 1.00 41.30 H new ATOM 0 HB2 LEU A 46 -24.702 -19.382 3.651 1.00 31.30 H new ATOM 0 HB3 LEU A 46 -25.229 -18.935 2.041 1.00 31.30 H new ATOM 0 HG LEU A 46 -24.474 -16.660 2.344 1.00 40.51 H new ATOM 0 HD11 LEU A 46 -23.322 -15.921 4.385 1.00 14.34 H new ATOM 0 HD12 LEU A 46 -25.020 -16.351 4.703 1.00 14.34 H new ATOM 0 HD13 LEU A 46 -23.716 -17.470 5.167 1.00 14.34 H new ATOM 0 HD21 LEU A 46 -22.046 -17.097 2.638 1.00 11.43 H new ATOM 0 HD22 LEU A 46 -22.426 -18.684 3.347 1.00 11.43 H new ATOM 0 HD23 LEU A 46 -22.819 -18.354 1.643 1.00 11.43 H new ATOM 708 N PRO A 47 -27.734 -16.342 2.648 1.00 40.22 N ATOM 709 CA PRO A 47 -28.504 -15.595 1.644 1.00 35.22 C ATOM 710 C PRO A 47 -28.103 -15.932 0.199 1.00 3.22 C ATOM 711 O PRO A 47 -26.912 -15.969 -0.139 1.00 43.43 O ATOM 712 CB PRO A 47 -28.164 -14.141 1.978 1.00 55.23 C ATOM 713 CG PRO A 47 -27.940 -14.135 3.457 1.00 33.22 C ATOM 714 CD PRO A 47 -27.400 -15.501 3.818 1.00 72.34 C ATOM 0 HA PRO A 47 -29.568 -15.830 1.685 1.00 35.22 H new ATOM 0 HB2 PRO A 47 -27.275 -13.809 1.441 1.00 55.23 H new ATOM 0 HB3 PRO A 47 -28.976 -13.470 1.697 1.00 55.23 H new ATOM 0 HG2 PRO A 47 -27.235 -13.353 3.739 1.00 33.22 H new ATOM 0 HG3 PRO A 47 -28.870 -13.933 3.989 1.00 33.22 H new ATOM 0 HD2 PRO A 47 -26.325 -15.471 3.993 1.00 72.34 H new ATOM 0 HD3 PRO A 47 -27.861 -15.884 4.729 1.00 72.34 H new ATOM 722 N ALA A 48 -29.112 -16.174 -0.641 1.00 24.10 N ATOM 723 CA ALA A 48 -28.899 -16.527 -2.042 1.00 45.31 C ATOM 724 C ALA A 48 -27.958 -15.538 -2.723 1.00 10.30 C ATOM 725 O ALA A 48 -28.155 -14.321 -2.653 1.00 50.42 O ATOM 726 CB ALA A 48 -30.231 -16.592 -2.779 1.00 71.43 C ATOM 0 H ALA A 48 -30.094 -16.131 -0.369 1.00 24.10 H new ATOM 0 HA ALA A 48 -28.431 -17.511 -2.076 1.00 45.31 H new ATOM 0 HB1 ALA A 48 -30.057 -16.856 -3.822 1.00 71.43 H new ATOM 0 HB2 ALA A 48 -30.867 -17.346 -2.315 1.00 71.43 H new ATOM 0 HB3 ALA A 48 -30.723 -15.621 -2.728 1.00 71.43 H new ATOM 732 N GLY A 49 -26.931 -16.073 -3.368 1.00 61.20 N ATOM 733 CA GLY A 49 -25.912 -15.253 -3.994 1.00 60.31 C ATOM 734 C GLY A 49 -24.578 -15.431 -3.304 1.00 71.01 C ATOM 735 O GLY A 49 -23.524 -15.397 -3.945 1.00 13.20 O ATOM 0 H GLY A 49 -26.784 -17.077 -3.470 1.00 61.20 H new ATOM 0 HA2 GLY A 49 -25.820 -15.520 -5.047 1.00 60.31 H new ATOM 0 HA3 GLY A 49 -26.209 -14.205 -3.956 1.00 60.31 H new ATOM 739 N TRP A 50 -24.629 -15.638 -1.986 1.00 52.24 N ATOM 740 CA TRP A 50 -23.426 -15.888 -1.199 1.00 31.12 C ATOM 741 C TRP A 50 -22.950 -17.319 -1.408 1.00 32.34 C ATOM 742 O TRP A 50 -23.729 -18.191 -1.798 1.00 34.24 O ATOM 743 CB TRP A 50 -23.692 -15.635 0.292 1.00 51.44 C ATOM 744 CG TRP A 50 -23.963 -14.194 0.619 1.00 52.31 C ATOM 745 CD1 TRP A 50 -25.064 -13.464 0.275 1.00 43.21 C ATOM 746 CD2 TRP A 50 -23.113 -13.312 1.362 1.00 52.50 C ATOM 747 NE1 TRP A 50 -24.947 -12.182 0.753 1.00 1.04 N ATOM 748 CE2 TRP A 50 -23.760 -12.063 1.422 1.00 0.44 C ATOM 749 CE3 TRP A 50 -21.866 -13.457 1.977 1.00 71.24 C ATOM 750 CZ2 TRP A 50 -23.203 -10.967 2.076 1.00 41.50 C ATOM 751 CZ3 TRP A 50 -21.316 -12.367 2.627 1.00 43.03 C ATOM 752 CH2 TRP A 50 -21.983 -11.136 2.670 1.00 53.43 C ATOM 0 H TRP A 50 -25.493 -15.637 -1.444 1.00 52.24 H new ATOM 0 HA TRP A 50 -22.648 -15.202 -1.533 1.00 31.12 H new ATOM 0 HB2 TRP A 50 -24.544 -16.237 0.608 1.00 51.44 H new ATOM 0 HB3 TRP A 50 -22.831 -15.974 0.869 1.00 51.44 H new ATOM 0 HD1 TRP A 50 -25.904 -13.840 -0.290 1.00 43.21 H new ATOM 0 HE1 TRP A 50 -25.634 -11.439 0.629 1.00 1.04 H new ATOM 0 HE3 TRP A 50 -21.343 -14.401 1.945 1.00 71.24 H new ATOM 0 HZ2 TRP A 50 -23.716 -10.017 2.113 1.00 41.50 H new ATOM 0 HZ3 TRP A 50 -20.355 -12.467 3.110 1.00 43.03 H new ATOM 0 HH2 TRP A 50 -21.524 -10.303 3.183 1.00 53.43 H new ATOM 763 N GLU A 51 -21.671 -17.557 -1.149 1.00 31.52 N ATOM 764 CA GLU A 51 -21.096 -18.883 -1.294 1.00 65.54 C ATOM 765 C GLU A 51 -20.154 -19.174 -0.136 1.00 44.41 C ATOM 766 O GLU A 51 -19.566 -18.247 0.457 1.00 23.22 O ATOM 767 CB GLU A 51 -20.352 -19.016 -2.629 1.00 21.21 C ATOM 768 CG GLU A 51 -19.096 -18.160 -2.720 1.00 31.04 C ATOM 769 CD GLU A 51 -18.453 -18.208 -4.095 1.00 61.44 C ATOM 770 OE1 GLU A 51 -19.034 -17.644 -5.043 1.00 74.23 O ATOM 771 OE2 GLU A 51 -17.367 -18.818 -4.237 1.00 2.31 O ATOM 0 H GLU A 51 -21.012 -16.844 -0.836 1.00 31.52 H new ATOM 0 HA GLU A 51 -21.908 -19.610 -1.284 1.00 65.54 H new ATOM 0 HB2 GLU A 51 -20.080 -20.061 -2.780 1.00 21.21 H new ATOM 0 HB3 GLU A 51 -21.027 -18.742 -3.440 1.00 21.21 H new ATOM 0 HG2 GLU A 51 -19.346 -17.128 -2.476 1.00 31.04 H new ATOM 0 HG3 GLU A 51 -18.376 -18.498 -1.975 1.00 31.04 H new ATOM 778 N THR A 52 -20.017 -20.462 0.159 1.00 32.54 N ATOM 779 CA THR A 52 -19.202 -20.952 1.261 1.00 63.35 C ATOM 780 C THR A 52 -17.908 -21.572 0.736 1.00 21.15 C ATOM 781 O THR A 52 -17.851 -22.043 -0.404 1.00 10.23 O ATOM 782 CB THR A 52 -19.981 -21.999 2.087 1.00 43.32 C ATOM 783 OG1 THR A 52 -20.528 -22.995 1.213 1.00 14.24 O ATOM 784 CG2 THR A 52 -21.112 -21.350 2.876 1.00 41.04 C ATOM 0 H THR A 52 -20.476 -21.204 -0.369 1.00 32.54 H new ATOM 0 HA THR A 52 -18.956 -20.106 1.902 1.00 63.35 H new ATOM 0 HB THR A 52 -19.286 -22.458 2.790 1.00 43.32 H new ATOM 0 HG1 THR A 52 -21.020 -23.658 1.740 1.00 14.24 H new ATOM 0 HG21 THR A 52 -21.642 -22.113 3.447 1.00 41.04 H new ATOM 0 HG22 THR A 52 -20.700 -20.607 3.558 1.00 41.04 H new ATOM 0 HG23 THR A 52 -21.805 -20.866 2.188 1.00 41.04 H new ATOM 792 N VAL A 53 -16.882 -21.573 1.581 1.00 23.41 N ATOM 793 CA VAL A 53 -15.540 -22.010 1.212 1.00 22.34 C ATOM 794 C VAL A 53 -14.698 -22.294 2.457 1.00 44.25 C ATOM 795 O VAL A 53 -15.030 -21.858 3.583 1.00 74.21 O ATOM 796 CB VAL A 53 -14.790 -20.959 0.325 1.00 51.30 C ATOM 797 CG1 VAL A 53 -15.031 -21.210 -1.166 1.00 62.24 C ATOM 798 CG2 VAL A 53 -15.202 -19.531 0.695 1.00 31.43 C ATOM 0 H VAL A 53 -16.960 -21.267 2.551 1.00 23.41 H new ATOM 0 HA VAL A 53 -15.667 -22.923 0.630 1.00 22.34 H new ATOM 0 HB VAL A 53 -13.724 -21.074 0.521 1.00 51.30 H new ATOM 0 HG11 VAL A 53 -14.496 -20.463 -1.752 1.00 62.24 H new ATOM 0 HG12 VAL A 53 -14.671 -22.204 -1.430 1.00 62.24 H new ATOM 0 HG13 VAL A 53 -16.098 -21.142 -1.379 1.00 62.24 H new ATOM 0 HG21 VAL A 53 -14.666 -18.822 0.064 1.00 31.43 H new ATOM 0 HG22 VAL A 53 -16.275 -19.411 0.545 1.00 31.43 H new ATOM 0 HG23 VAL A 53 -14.959 -19.341 1.740 1.00 31.43 H new ATOM 808 N GLY A 54 -13.616 -23.041 2.242 1.00 3.04 N ATOM 809 CA GLY A 54 -12.655 -23.313 3.288 1.00 22.23 C ATOM 810 C GLY A 54 -12.950 -24.595 4.033 1.00 33.01 C ATOM 811 O GLY A 54 -13.342 -25.600 3.438 1.00 72.20 O ATOM 0 H GLY A 54 -13.390 -23.467 1.343 1.00 3.04 H new ATOM 0 HA2 GLY A 54 -11.657 -23.372 2.853 1.00 22.23 H new ATOM 0 HA3 GLY A 54 -12.647 -22.482 3.993 1.00 22.23 H new ATOM 815 N GLU A 55 -12.759 -24.548 5.336 1.00 4.43 N ATOM 816 CA GLU A 55 -12.999 -25.681 6.217 1.00 31.03 C ATOM 817 C GLU A 55 -13.639 -25.164 7.497 1.00 24.14 C ATOM 818 O GLU A 55 -13.181 -24.158 8.045 1.00 23.13 O ATOM 819 CB GLU A 55 -11.674 -26.388 6.528 1.00 24.22 C ATOM 820 CG GLU A 55 -11.732 -27.361 7.703 1.00 31.31 C ATOM 821 CD GLU A 55 -10.358 -27.867 8.109 1.00 15.13 C ATOM 822 OE1 GLU A 55 -9.438 -27.034 8.275 1.00 72.41 O ATOM 823 OE2 GLU A 55 -10.193 -29.092 8.276 1.00 54.04 O ATOM 0 H GLU A 55 -12.429 -23.714 5.822 1.00 4.43 H new ATOM 0 HA GLU A 55 -13.664 -26.400 5.738 1.00 31.03 H new ATOM 0 HB2 GLU A 55 -11.350 -26.931 5.640 1.00 24.22 H new ATOM 0 HB3 GLU A 55 -10.915 -25.634 6.735 1.00 24.22 H new ATOM 0 HG2 GLU A 55 -12.201 -26.869 8.555 1.00 31.31 H new ATOM 0 HG3 GLU A 55 -12.364 -28.209 7.438 1.00 31.31 H new ATOM 830 N PRO A 56 -14.708 -25.817 7.985 1.00 15.13 N ATOM 831 CA PRO A 56 -15.422 -25.344 9.166 1.00 1.52 C ATOM 832 C PRO A 56 -14.582 -25.530 10.426 1.00 72.40 C ATOM 833 O PRO A 56 -14.307 -26.658 10.849 1.00 53.12 O ATOM 834 CB PRO A 56 -16.688 -26.203 9.183 1.00 31.21 C ATOM 835 CG PRO A 56 -16.285 -27.470 8.512 1.00 3.01 C ATOM 836 CD PRO A 56 -15.290 -27.071 7.454 1.00 64.45 C ATOM 0 HA PRO A 56 -15.647 -24.278 9.137 1.00 1.52 H new ATOM 0 HB2 PRO A 56 -17.031 -26.385 10.201 1.00 31.21 H new ATOM 0 HB3 PRO A 56 -17.506 -25.715 8.653 1.00 31.21 H new ATOM 0 HG2 PRO A 56 -15.842 -28.166 9.224 1.00 3.01 H new ATOM 0 HG3 PRO A 56 -17.147 -27.971 8.070 1.00 3.01 H new ATOM 0 HD2 PRO A 56 -14.529 -27.837 7.309 1.00 64.45 H new ATOM 0 HD3 PRO A 56 -15.771 -26.913 6.489 1.00 64.45 H new ATOM 844 N ALA A 57 -14.170 -24.414 11.009 1.00 33.55 N ATOM 845 CA ALA A 57 -13.234 -24.415 12.134 1.00 55.44 C ATOM 846 C ALA A 57 -13.597 -23.328 13.137 1.00 31.23 C ATOM 847 O ALA A 57 -14.492 -22.528 12.891 1.00 52.10 O ATOM 848 CB ALA A 57 -11.809 -24.211 11.623 1.00 52.45 C ATOM 0 H ALA A 57 -14.471 -23.483 10.720 1.00 33.55 H new ATOM 0 HA ALA A 57 -13.296 -25.379 12.639 1.00 55.44 H new ATOM 0 HB1 ALA A 57 -11.117 -24.213 12.465 1.00 52.45 H new ATOM 0 HB2 ALA A 57 -11.549 -25.018 10.938 1.00 52.45 H new ATOM 0 HB3 ALA A 57 -11.743 -23.256 11.101 1.00 52.45 H new ATOM 854 N THR A 58 -12.898 -23.291 14.263 1.00 61.34 N ATOM 855 CA THR A 58 -13.170 -22.294 15.292 1.00 41.54 C ATOM 856 C THR A 58 -12.872 -20.879 14.767 1.00 53.23 C ATOM 857 O THR A 58 -12.107 -20.711 13.810 1.00 72.34 O ATOM 858 CB THR A 58 -12.351 -22.578 16.575 1.00 32.00 C ATOM 859 OG1 THR A 58 -12.780 -21.717 17.640 1.00 12.31 O ATOM 860 CG2 THR A 58 -10.856 -22.387 16.338 1.00 4.31 C ATOM 0 H THR A 58 -12.141 -23.937 14.488 1.00 61.34 H new ATOM 0 HA THR A 58 -14.228 -22.355 15.546 1.00 41.54 H new ATOM 0 HB THR A 58 -12.525 -23.618 16.852 1.00 32.00 H new ATOM 0 HG1 THR A 58 -12.256 -21.907 18.446 1.00 12.31 H new ATOM 0 HG21 THR A 58 -10.312 -22.595 17.259 1.00 4.31 H new ATOM 0 HG22 THR A 58 -10.521 -23.070 15.557 1.00 4.31 H new ATOM 0 HG23 THR A 58 -10.665 -21.360 16.028 1.00 4.31 H new ATOM 868 N LYS A 59 -13.487 -19.876 15.401 1.00 20.01 N ATOM 869 CA LYS A 59 -13.360 -18.468 15.003 1.00 44.32 C ATOM 870 C LYS A 59 -11.906 -18.097 14.693 1.00 75.31 C ATOM 871 O LYS A 59 -11.606 -17.562 13.622 1.00 55.41 O ATOM 872 CB LYS A 59 -13.904 -17.568 16.126 1.00 22.43 C ATOM 873 CG LYS A 59 -13.774 -16.067 15.866 1.00 75.31 C ATOM 874 CD LYS A 59 -14.616 -15.607 14.678 1.00 22.03 C ATOM 875 CE LYS A 59 -14.589 -14.089 14.526 1.00 60.14 C ATOM 876 NZ LYS A 59 -15.162 -13.395 15.714 1.00 44.44 N ATOM 0 H LYS A 59 -14.091 -20.018 16.210 1.00 20.01 H new ATOM 0 HA LYS A 59 -13.940 -18.318 14.093 1.00 44.32 H new ATOM 0 HB2 LYS A 59 -14.956 -17.805 16.285 1.00 22.43 H new ATOM 0 HB3 LYS A 59 -13.380 -17.809 17.051 1.00 22.43 H new ATOM 0 HG2 LYS A 59 -14.078 -15.519 16.758 1.00 75.31 H new ATOM 0 HG3 LYS A 59 -12.728 -15.822 15.683 1.00 75.31 H new ATOM 0 HD2 LYS A 59 -14.243 -16.072 13.765 1.00 22.03 H new ATOM 0 HD3 LYS A 59 -15.645 -15.942 14.809 1.00 22.03 H new ATOM 0 HE2 LYS A 59 -13.561 -13.759 14.375 1.00 60.14 H new ATOM 0 HE3 LYS A 59 -15.150 -13.804 13.636 1.00 60.14 H new ATOM 0 HZ1 LYS A 59 -15.391 -12.412 15.465 1.00 44.44 H new ATOM 0 HZ2 LYS A 59 -16.027 -13.885 16.019 1.00 44.44 H new ATOM 0 HZ3 LYS A 59 -14.468 -13.403 16.489 1.00 44.44 H new ATOM 890 N GLN A 60 -11.015 -18.407 15.632 1.00 12.52 N ATOM 891 CA GLN A 60 -9.592 -18.086 15.498 1.00 60.11 C ATOM 892 C GLN A 60 -8.997 -18.661 14.207 1.00 73.42 C ATOM 893 O GLN A 60 -8.298 -17.963 13.472 1.00 12.21 O ATOM 894 CB GLN A 60 -8.817 -18.605 16.718 1.00 71.20 C ATOM 895 CG GLN A 60 -9.141 -17.857 18.010 1.00 21.32 C ATOM 896 CD GLN A 60 -8.512 -18.496 19.240 1.00 4.32 C ATOM 897 OE1 GLN A 60 -7.376 -18.195 19.607 1.00 72.30 O ATOM 898 NE2 GLN A 60 -9.260 -19.371 19.897 1.00 42.31 N ATOM 0 H GLN A 60 -11.254 -18.884 16.501 1.00 12.52 H new ATOM 0 HA GLN A 60 -9.500 -17.001 15.447 1.00 60.11 H new ATOM 0 HB2 GLN A 60 -9.038 -19.663 16.855 1.00 71.20 H new ATOM 0 HB3 GLN A 60 -7.748 -18.526 16.520 1.00 71.20 H new ATOM 0 HG2 GLN A 60 -8.794 -16.827 17.924 1.00 21.32 H new ATOM 0 HG3 GLN A 60 -10.223 -17.819 18.140 1.00 21.32 H new ATOM 0 HE21 GLN A 60 -10.197 -19.595 19.561 1.00 42.31 H new ATOM 0 HE22 GLN A 60 -8.899 -19.821 20.738 1.00 42.31 H new ATOM 907 N GLN A 61 -9.298 -19.922 13.924 1.00 11.51 N ATOM 908 CA GLN A 61 -8.746 -20.596 12.750 1.00 25.23 C ATOM 909 C GLN A 61 -9.367 -20.056 11.462 1.00 25.12 C ATOM 910 O GLN A 61 -8.715 -20.010 10.417 1.00 72.45 O ATOM 911 CB GLN A 61 -8.965 -22.109 12.846 1.00 32.13 C ATOM 912 CG GLN A 61 -8.173 -22.776 13.967 1.00 4.10 C ATOM 913 CD GLN A 61 -8.412 -24.272 14.043 1.00 71.32 C ATOM 914 OE1 GLN A 61 -9.495 -24.757 13.719 1.00 3.32 O ATOM 915 NE2 GLN A 61 -7.403 -25.015 14.468 1.00 15.31 N ATOM 0 H GLN A 61 -9.920 -20.500 14.489 1.00 11.51 H new ATOM 0 HA GLN A 61 -7.675 -20.396 12.723 1.00 25.23 H new ATOM 0 HB2 GLN A 61 -10.027 -22.304 12.998 1.00 32.13 H new ATOM 0 HB3 GLN A 61 -8.689 -22.568 11.896 1.00 32.13 H new ATOM 0 HG2 GLN A 61 -7.110 -22.589 13.816 1.00 4.10 H new ATOM 0 HG3 GLN A 61 -8.444 -22.320 14.919 1.00 4.10 H new ATOM 0 HE21 GLN A 61 -6.520 -24.575 14.728 1.00 15.31 H new ATOM 0 HE22 GLN A 61 -7.508 -26.027 14.536 1.00 15.31 H new ATOM 924 N CYS A 62 -10.630 -19.650 11.542 1.00 12.43 N ATOM 925 CA CYS A 62 -11.343 -19.122 10.384 1.00 63.15 C ATOM 926 C CYS A 62 -10.773 -17.764 9.960 1.00 45.14 C ATOM 927 O CYS A 62 -10.499 -17.547 8.777 1.00 24.33 O ATOM 928 CB CYS A 62 -12.844 -19.031 10.687 1.00 43.44 C ATOM 929 SG CYS A 62 -13.599 -20.632 11.029 1.00 5.43 S ATOM 0 H CYS A 62 -11.182 -19.677 12.399 1.00 12.43 H new ATOM 0 HA CYS A 62 -11.205 -19.806 9.546 1.00 63.15 H new ATOM 0 HB2 CYS A 62 -12.996 -18.375 11.544 1.00 43.44 H new ATOM 0 HB3 CYS A 62 -13.352 -18.571 9.839 1.00 43.44 H new ATOM 0 HG CYS A 62 -13.432 -20.931 12.283 1.00 5.43 H new ATOM 935 N LEU A 63 -10.570 -16.856 10.918 1.00 32.10 N ATOM 936 CA LEU A 63 -9.980 -15.553 10.605 1.00 54.21 C ATOM 937 C LEU A 63 -8.521 -15.710 10.189 1.00 45.12 C ATOM 938 O LEU A 63 -8.034 -15.000 9.308 1.00 0.30 O ATOM 939 CB LEU A 63 -10.123 -14.560 11.778 1.00 51.43 C ATOM 940 CG LEU A 63 -9.637 -15.038 13.166 1.00 12.23 C ATOM 941 CD1 LEU A 63 -8.132 -14.830 13.335 1.00 32.23 C ATOM 942 CD2 LEU A 63 -10.406 -14.329 14.283 1.00 43.32 C ATOM 0 H LEU A 63 -10.801 -16.995 11.902 1.00 32.10 H new ATOM 0 HA LEU A 63 -10.533 -15.134 9.764 1.00 54.21 H new ATOM 0 HB2 LEU A 63 -9.577 -13.652 11.522 1.00 51.43 H new ATOM 0 HB3 LEU A 63 -11.174 -14.286 11.863 1.00 51.43 H new ATOM 0 HG LEU A 63 -9.834 -16.108 13.233 1.00 12.23 H new ATOM 0 HD11 LEU A 63 -7.825 -15.177 14.322 1.00 32.23 H new ATOM 0 HD12 LEU A 63 -7.599 -15.394 12.570 1.00 32.23 H new ATOM 0 HD13 LEU A 63 -7.898 -13.770 13.234 1.00 32.23 H new ATOM 0 HD21 LEU A 63 -10.048 -14.680 15.251 1.00 43.32 H new ATOM 0 HD22 LEU A 63 -10.249 -13.253 14.207 1.00 43.32 H new ATOM 0 HD23 LEU A 63 -11.470 -14.548 14.188 1.00 43.32 H new ATOM 954 N GLN A 64 -7.833 -16.652 10.822 1.00 23.35 N ATOM 955 CA GLN A 64 -6.448 -16.946 10.485 1.00 61.05 C ATOM 956 C GLN A 64 -6.356 -17.406 9.036 1.00 42.03 C ATOM 957 O GLN A 64 -5.479 -16.974 8.285 1.00 43.03 O ATOM 958 CB GLN A 64 -5.895 -18.036 11.413 1.00 61.12 C ATOM 959 CG GLN A 64 -4.424 -18.378 11.171 1.00 33.54 C ATOM 960 CD GLN A 64 -3.959 -19.566 11.997 1.00 74.01 C ATOM 961 OE1 GLN A 64 -3.500 -19.411 13.128 1.00 25.14 O ATOM 962 NE2 GLN A 64 -4.078 -20.760 11.436 1.00 60.21 N ATOM 0 H GLN A 64 -8.214 -17.226 11.574 1.00 23.35 H new ATOM 0 HA GLN A 64 -5.855 -16.041 10.614 1.00 61.05 H new ATOM 0 HB2 GLN A 64 -6.016 -17.713 12.447 1.00 61.12 H new ATOM 0 HB3 GLN A 64 -6.492 -18.940 11.289 1.00 61.12 H new ATOM 0 HG2 GLN A 64 -4.274 -18.594 10.113 1.00 33.54 H new ATOM 0 HG3 GLN A 64 -3.809 -17.511 11.410 1.00 33.54 H new ATOM 0 HE21 GLN A 64 -4.464 -20.846 10.496 1.00 60.21 H new ATOM 0 HE22 GLN A 64 -3.784 -21.594 11.944 1.00 60.21 H new ATOM 971 N ARG A 65 -7.293 -18.272 8.651 1.00 40.34 N ATOM 972 CA ARG A 65 -7.308 -18.884 7.353 1.00 13.52 C ATOM 973 C ARG A 65 -7.417 -17.849 6.236 1.00 14.24 C ATOM 974 O ARG A 65 -6.579 -17.813 5.339 1.00 44.41 O ATOM 975 CB ARG A 65 -8.502 -19.822 7.337 1.00 2.22 C ATOM 976 CG ARG A 65 -8.484 -20.841 6.239 1.00 23.32 C ATOM 977 CD ARG A 65 -9.590 -21.845 6.452 1.00 54.45 C ATOM 978 NE ARG A 65 -9.550 -22.446 7.792 1.00 65.22 N ATOM 979 CZ ARG A 65 -9.406 -23.755 8.022 1.00 14.34 C ATOM 980 NH1 ARG A 65 -9.206 -24.590 7.012 1.00 74.43 N ATOM 981 NH2 ARG A 65 -9.442 -24.228 9.260 1.00 73.25 N ATOM 0 H ARG A 65 -8.066 -18.562 9.250 1.00 40.34 H new ATOM 0 HA ARG A 65 -6.376 -19.420 7.174 1.00 13.52 H new ATOM 0 HB2 ARG A 65 -8.552 -20.341 8.294 1.00 2.22 H new ATOM 0 HB3 ARG A 65 -9.412 -19.228 7.248 1.00 2.22 H new ATOM 0 HG2 ARG A 65 -8.607 -20.350 5.274 1.00 23.32 H new ATOM 0 HG3 ARG A 65 -7.520 -21.348 6.218 1.00 23.32 H new ATOM 0 HD2 ARG A 65 -10.553 -21.357 6.304 1.00 54.45 H new ATOM 0 HD3 ARG A 65 -9.513 -22.632 5.701 1.00 54.45 H new ATOM 0 HE ARG A 65 -9.638 -21.826 8.597 1.00 65.22 H new ATOM 0 HH11 ARG A 65 -9.162 -24.234 6.057 1.00 74.43 H new ATOM 0 HH12 ARG A 65 -9.096 -25.588 7.190 1.00 74.43 H new ATOM 0 HH21 ARG A 65 -9.580 -23.592 10.045 1.00 73.25 H new ATOM 0 HH22 ARG A 65 -9.331 -25.228 9.427 1.00 73.25 H new ATOM 995 N ILE A 66 -8.427 -16.984 6.322 1.00 5.32 N ATOM 996 CA ILE A 66 -8.682 -15.998 5.271 1.00 74.32 C ATOM 997 C ILE A 66 -7.529 -15.012 5.138 1.00 34.13 C ATOM 998 O ILE A 66 -7.227 -14.536 4.037 1.00 70.50 O ATOM 999 CB ILE A 66 -10.006 -15.231 5.498 1.00 74.43 C ATOM 1000 CG1 ILE A 66 -10.094 -14.683 6.927 1.00 1.20 C ATOM 1001 CG2 ILE A 66 -11.195 -16.135 5.203 1.00 14.24 C ATOM 1002 CD1 ILE A 66 -11.308 -13.812 7.158 1.00 42.21 C ATOM 0 H ILE A 66 -9.080 -16.945 7.105 1.00 5.32 H new ATOM 0 HA ILE A 66 -8.772 -16.560 4.341 1.00 74.32 H new ATOM 0 HB ILE A 66 -10.026 -14.383 4.813 1.00 74.43 H new ATOM 0 HG12 ILE A 66 -10.115 -15.517 7.628 1.00 1.20 H new ATOM 0 HG13 ILE A 66 -9.195 -14.106 7.144 1.00 1.20 H new ATOM 0 HG21 ILE A 66 -12.121 -15.583 5.367 1.00 14.24 H new ATOM 0 HG22 ILE A 66 -11.150 -16.469 4.166 1.00 14.24 H new ATOM 0 HG23 ILE A 66 -11.167 -17.001 5.865 1.00 14.24 H new ATOM 0 HD11 ILE A 66 -11.310 -13.457 8.189 1.00 42.21 H new ATOM 0 HD12 ILE A 66 -11.278 -12.959 6.480 1.00 42.21 H new ATOM 0 HD13 ILE A 66 -12.212 -14.392 6.972 1.00 42.21 H new ATOM 1014 N GLU A 67 -6.877 -14.720 6.256 1.00 53.30 N ATOM 1015 CA GLU A 67 -5.701 -13.865 6.252 1.00 71.01 C ATOM 1016 C GLU A 67 -4.564 -14.518 5.468 1.00 51.43 C ATOM 1017 O GLU A 67 -3.777 -13.832 4.829 1.00 55.34 O ATOM 1018 CB GLU A 67 -5.271 -13.546 7.689 1.00 61.10 C ATOM 1019 CG GLU A 67 -6.200 -12.561 8.392 1.00 14.42 C ATOM 1020 CD GLU A 67 -6.087 -11.148 7.838 1.00 33.42 C ATOM 1021 OE1 GLU A 67 -6.712 -10.862 6.797 1.00 24.22 O ATOM 1022 OE2 GLU A 67 -5.378 -10.314 8.448 1.00 43.23 O ATOM 0 H GLU A 67 -7.145 -15.064 7.178 1.00 53.30 H new ATOM 0 HA GLU A 67 -5.952 -12.927 5.756 1.00 71.01 H new ATOM 0 HB2 GLU A 67 -5.232 -14.472 8.263 1.00 61.10 H new ATOM 0 HB3 GLU A 67 -4.261 -13.136 7.676 1.00 61.10 H new ATOM 0 HG2 GLU A 67 -7.230 -12.905 8.292 1.00 14.42 H new ATOM 0 HG3 GLU A 67 -5.970 -12.548 9.457 1.00 14.42 H new ATOM 1029 N GLN A 68 -4.497 -15.847 5.506 1.00 2.11 N ATOM 1030 CA GLN A 68 -3.478 -16.592 4.756 1.00 35.25 C ATOM 1031 C GLN A 68 -3.954 -16.864 3.323 1.00 3.20 C ATOM 1032 O GLN A 68 -3.326 -17.616 2.577 1.00 2.44 O ATOM 1033 CB GLN A 68 -3.146 -17.918 5.462 1.00 75.11 C ATOM 1034 CG GLN A 68 -2.770 -17.764 6.934 1.00 72.43 C ATOM 1035 CD GLN A 68 -1.594 -16.826 7.168 1.00 64.25 C ATOM 1036 OE1 GLN A 68 -0.691 -16.708 6.340 1.00 23.20 O ATOM 1037 NE2 GLN A 68 -1.597 -16.150 8.310 1.00 13.54 N ATOM 0 H GLN A 68 -5.134 -16.433 6.046 1.00 2.11 H new ATOM 0 HA GLN A 68 -2.575 -15.983 4.715 1.00 35.25 H new ATOM 0 HB2 GLN A 68 -4.006 -18.583 5.386 1.00 75.11 H new ATOM 0 HB3 GLN A 68 -2.322 -18.401 4.936 1.00 75.11 H new ATOM 0 HG2 GLN A 68 -3.635 -17.393 7.484 1.00 72.43 H new ATOM 0 HG3 GLN A 68 -2.528 -18.745 7.343 1.00 72.43 H new ATOM 0 HE21 GLN A 68 -2.362 -16.273 8.973 1.00 13.54 H new ATOM 0 HE22 GLN A 68 -0.834 -15.508 8.524 1.00 13.54 H new ATOM 1046 N LEU A 69 -5.081 -16.265 2.956 1.00 70.13 N ATOM 1047 CA LEU A 69 -5.632 -16.397 1.603 1.00 22.31 C ATOM 1048 C LEU A 69 -5.365 -15.132 0.790 1.00 33.43 C ATOM 1049 O LEU A 69 -4.726 -15.166 -0.263 1.00 63.24 O ATOM 1050 CB LEU A 69 -7.145 -16.669 1.638 1.00 23.42 C ATOM 1051 CG LEU A 69 -7.591 -17.891 2.458 1.00 43.12 C ATOM 1052 CD1 LEU A 69 -9.078 -18.176 2.256 1.00 35.21 C ATOM 1053 CD2 LEU A 69 -6.755 -19.117 2.112 1.00 42.22 C ATOM 0 H LEU A 69 -5.638 -15.678 3.578 1.00 70.13 H new ATOM 0 HA LEU A 69 -5.136 -17.245 1.131 1.00 22.31 H new ATOM 0 HB2 LEU A 69 -7.644 -15.786 2.038 1.00 23.42 H new ATOM 0 HB3 LEU A 69 -7.495 -16.796 0.614 1.00 23.42 H new ATOM 0 HG LEU A 69 -7.432 -17.659 3.511 1.00 43.12 H new ATOM 0 HD11 LEU A 69 -9.366 -19.045 2.848 1.00 35.21 H new ATOM 0 HD12 LEU A 69 -9.661 -17.312 2.574 1.00 35.21 H new ATOM 0 HD13 LEU A 69 -9.270 -18.375 1.202 1.00 35.21 H new ATOM 0 HD21 LEU A 69 -7.092 -19.966 2.706 1.00 42.22 H new ATOM 0 HD22 LEU A 69 -6.868 -19.348 1.053 1.00 42.22 H new ATOM 0 HD23 LEU A 69 -5.706 -18.915 2.329 1.00 42.22 H new ATOM 1065 N TRP A 70 -5.939 -14.029 1.270 1.00 4.00 N ATOM 1066 CA TRP A 70 -5.815 -12.721 0.628 1.00 33.32 C ATOM 1067 C TRP A 70 -4.542 -12.002 1.088 1.00 14.11 C ATOM 1068 O TRP A 70 -3.750 -11.507 0.280 1.00 5.44 O ATOM 1069 CB TRP A 70 -7.057 -11.879 0.965 1.00 44.12 C ATOM 1070 CG TRP A 70 -7.124 -10.552 0.258 1.00 4.32 C ATOM 1071 CD1 TRP A 70 -6.530 -9.382 0.642 1.00 43.22 C ATOM 1072 CD2 TRP A 70 -7.845 -10.259 -0.946 1.00 25.42 C ATOM 1073 NE1 TRP A 70 -6.835 -8.384 -0.254 1.00 41.21 N ATOM 1074 CE2 TRP A 70 -7.639 -8.897 -1.235 1.00 11.33 C ATOM 1075 CE3 TRP A 70 -8.640 -11.018 -1.811 1.00 42.41 C ATOM 1076 CZ2 TRP A 70 -8.203 -8.278 -2.347 1.00 23.42 C ATOM 1077 CZ3 TRP A 70 -9.198 -10.401 -2.916 1.00 45.11 C ATOM 1078 CH2 TRP A 70 -8.977 -9.044 -3.176 1.00 22.44 C ATOM 0 H TRP A 70 -6.505 -14.018 2.118 1.00 4.00 H new ATOM 0 HA TRP A 70 -5.745 -12.859 -0.451 1.00 33.32 H new ATOM 0 HB2 TRP A 70 -7.949 -12.454 0.716 1.00 44.12 H new ATOM 0 HB3 TRP A 70 -7.081 -11.705 2.041 1.00 44.12 H new ATOM 0 HD1 TRP A 70 -5.912 -9.259 1.519 1.00 43.22 H new ATOM 0 HE1 TRP A 70 -6.514 -7.418 -0.196 1.00 41.21 H new ATOM 0 HE3 TRP A 70 -8.815 -12.066 -1.620 1.00 42.41 H new ATOM 0 HZ2 TRP A 70 -8.036 -7.230 -2.548 1.00 23.42 H new ATOM 0 HZ3 TRP A 70 -9.815 -10.977 -3.590 1.00 45.11 H new ATOM 0 HH2 TRP A 70 -9.426 -8.592 -4.048 1.00 22.44 H new ATOM 1089 N THR A 71 -4.374 -11.958 2.401 1.00 54.12 N ATOM 1090 CA THR A 71 -3.338 -11.171 3.049 1.00 14.01 C ATOM 1091 C THR A 71 -2.008 -11.935 3.152 1.00 15.51 C ATOM 1092 O THR A 71 -0.978 -11.347 3.489 1.00 20.13 O ATOM 1093 CB THR A 71 -3.821 -10.739 4.457 1.00 13.44 C ATOM 1094 OG1 THR A 71 -5.176 -10.270 4.371 1.00 21.02 O ATOM 1095 CG2 THR A 71 -2.942 -9.637 5.029 1.00 55.35 C ATOM 0 H THR A 71 -4.962 -12.475 3.054 1.00 54.12 H new ATOM 0 HA THR A 71 -3.153 -10.290 2.435 1.00 14.01 H new ATOM 0 HB THR A 71 -3.761 -11.603 5.119 1.00 13.44 H new ATOM 0 HG1 THR A 71 -5.647 -10.476 5.205 1.00 21.02 H new ATOM 0 HG21 THR A 71 -3.307 -9.356 6.017 1.00 55.35 H new ATOM 0 HG22 THR A 71 -1.916 -9.995 5.110 1.00 55.35 H new ATOM 0 HG23 THR A 71 -2.973 -8.769 4.371 1.00 55.35 H new ATOM 1103 N ASP A 72 -2.048 -13.241 2.850 1.00 23.54 N ATOM 1104 CA ASP A 72 -0.925 -14.165 3.097 1.00 73.31 C ATOM 1105 C ASP A 72 0.428 -13.557 2.740 1.00 64.32 C ATOM 1106 O ASP A 72 1.419 -13.759 3.453 1.00 42.51 O ATOM 1107 CB ASP A 72 -1.101 -15.455 2.291 1.00 14.44 C ATOM 1108 CG ASP A 72 -1.151 -15.210 0.790 1.00 72.24 C ATOM 1109 OD1 ASP A 72 -2.059 -14.487 0.342 1.00 33.45 O ATOM 1110 OD2 ASP A 72 -0.281 -15.730 0.055 1.00 35.04 O ATOM 0 H ASP A 72 -2.860 -13.690 2.427 1.00 23.54 H new ATOM 0 HA ASP A 72 -0.937 -14.375 4.166 1.00 73.31 H new ATOM 0 HB2 ASP A 72 -0.279 -16.134 2.517 1.00 14.44 H new ATOM 0 HB3 ASP A 72 -2.019 -15.951 2.604 1.00 14.44 H new