USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 423 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 75 CYS SG : rot -98:sc= 1.13 USER MOD Set 1.2: A 77 HIS :FLIP no HE2:sc= -2.08 F(o=-2.6!,f=-1.2) USER MOD Set 1.3: A 94 CYS SG : rot 156:sc= -0.223 USER MOD Set 2.1: A 42 CYS SG : rot 39:sc= 1.52 USER MOD Set 2.2: A 45 CYS SG : rot -59:sc= 0.984 USER MOD Set 2.3: A 53 CYS SG : rot 84:sc= 1.84 USER MOD Set 2.4: A 56 CYS SG : rot 153:sc= -4.64! USER MOD Set 2.5: A 68 CYS SG : rot -60:sc= 1.83 USER MOD Set 2.6: A 69 THR OG1 : rot -140:sc= -0.846! USER MOD Set 2.7: A 80 HIS : no HE2:sc= -0.18 K(o=-2.9,f=-7.2!) USER MOD Set 2.8: A 82 HIS : no HE2:sc= -1.37 X(o=-2.9,f=-2.7) USER MOD Set 2.9: A 83 CYS SG : rot -177:sc= -2.07! USER MOD Single : A 41 ASN : amide:sc= -0.0555 K(o=-0.056,f=-1) USER MOD Single : A 47 ASN : amide:sc= -0.839! C(o=-0.84!,f=-3.9!) USER MOD Single : A 48 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.12) USER MOD Single : A 50 MET CE :methyl 156:sc= -0.156 (180deg=-0.785) USER MOD Single : A 57 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 76 ASN : amide:sc= -0.0746 X(o=-0.075,f=-0.31) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 7:sc= 1.05 USER MOD Single : A 92 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.1) USER MOD Single : A 98 ASN : amide:sc= -0.337 K(o=-0.34,f=-2.3!) USER MOD Single : A 104 GLN : amide:sc= -1.21 X(o=-1.2,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.302 -5.032 -7.352 1.00 31.41 N ATOM 437 CA ASP A 40 -0.141 -5.005 -7.541 1.00 41.41 C ATOM 438 C ASP A 40 -0.849 -4.704 -6.232 1.00 22.55 C ATOM 439 O ASP A 40 -2.076 -4.669 -6.173 1.00 24.34 O ATOM 440 CB ASP A 40 -0.666 -6.314 -8.109 1.00 2.10 C ATOM 441 CG ASP A 40 -0.139 -6.628 -9.489 1.00 62.15 C ATOM 442 OD1 ASP A 40 -0.549 -5.957 -10.458 1.00 1.31 O ATOM 443 OD2 ASP A 40 0.695 -7.547 -9.626 1.00 64.24 O ATOM 0 HA ASP A 40 -0.350 -4.213 -8.260 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -0.399 -7.127 -7.433 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -1.755 -6.274 -8.145 1.00 2.10 H new ATOM 448 N ASN A 41 -0.083 -4.503 -5.183 1.00 14.35 N ATOM 449 CA ASN A 41 -0.641 -4.172 -3.895 1.00 54.41 C ATOM 450 C ASN A 41 -0.002 -2.920 -3.355 1.00 51.12 C ATOM 451 O ASN A 41 1.217 -2.764 -3.418 1.00 1.33 O ATOM 452 CB ASN A 41 -0.439 -5.318 -2.904 1.00 50.22 C ATOM 453 CG ASN A 41 -1.303 -6.535 -3.192 1.00 52.54 C ATOM 454 OD1 ASN A 41 -2.420 -6.414 -3.690 1.00 54.11 O ATOM 455 ND2 ASN A 41 -0.795 -7.707 -2.863 1.00 41.41 N ATOM 0 H ASN A 41 0.935 -4.564 -5.200 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.710 -4.004 -4.024 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.609 -5.617 -2.916 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -0.656 -4.959 -1.898 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -1.334 -8.559 -3.020 1.00 41.41 H new ATOM 0 HD22 ASN A 41 0.137 -7.762 -2.452 1.00 41.41 H new ATOM 462 N CYS A 42 -0.814 -2.030 -2.822 1.00 52.44 N ATOM 463 CA CYS A 42 -0.296 -0.877 -2.137 1.00 2.41 C ATOM 464 C CYS A 42 0.059 -1.325 -0.745 1.00 44.25 C ATOM 465 O CYS A 42 -0.785 -1.867 -0.035 1.00 42.20 O ATOM 466 CB CYS A 42 -1.348 0.240 -2.064 1.00 11.05 C ATOM 467 SG CYS A 42 -0.726 1.857 -1.467 1.00 22.02 S ATOM 0 H CYS A 42 -1.832 -2.088 -2.853 1.00 52.44 H new ATOM 0 HA CYS A 42 0.569 -0.479 -2.667 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.778 0.378 -3.056 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.156 -0.085 -1.408 1.00 11.05 H new ATOM 0 HG CYS A 42 0.460 2.072 -1.954 1.00 22.02 H new ATOM 472 N ALA A 43 1.284 -1.135 -0.357 1.00 60.41 N ATOM 473 CA ALA A 43 1.711 -1.585 0.944 1.00 1.32 C ATOM 474 C ALA A 43 1.589 -0.471 1.960 1.00 33.15 C ATOM 475 O ALA A 43 1.642 -0.705 3.165 1.00 43.30 O ATOM 476 CB ALA A 43 3.137 -2.109 0.873 1.00 4.13 C ATOM 0 H ALA A 43 2.005 -0.676 -0.914 1.00 60.41 H new ATOM 0 HA ALA A 43 1.062 -2.400 1.265 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.450 -2.447 1.861 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.184 -2.943 0.173 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.801 -1.313 0.534 1.00 4.13 H new ATOM 482 N ILE A 44 1.426 0.748 1.461 1.00 14.34 N ATOM 483 CA ILE A 44 1.368 1.918 2.317 1.00 24.42 C ATOM 484 C ILE A 44 0.059 1.950 3.096 1.00 12.21 C ATOM 485 O ILE A 44 0.041 2.157 4.314 1.00 21.31 O ATOM 486 CB ILE A 44 1.535 3.201 1.494 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.842 3.108 0.701 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.559 4.426 2.411 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.094 4.271 -0.221 1.00 21.02 C ATOM 0 H ILE A 44 1.332 0.949 0.465 1.00 14.34 H new ATOM 0 HA ILE A 44 2.191 1.859 3.030 1.00 24.42 H new ATOM 0 HB ILE A 44 0.693 3.308 0.810 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.673 3.029 1.402 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.832 2.190 0.114 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.678 5.328 1.810 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.624 4.482 2.968 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.392 4.342 3.109 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.040 4.124 -0.743 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.285 4.340 -0.949 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.140 5.192 0.360 1.00 21.02 H new ATOM 501 N CYS A 45 -1.031 1.706 2.388 1.00 70.12 N ATOM 502 CA CYS A 45 -2.342 1.643 3.005 1.00 30.14 C ATOM 503 C CYS A 45 -2.682 0.194 3.270 1.00 22.52 C ATOM 504 O CYS A 45 -3.369 -0.150 4.230 1.00 3.22 O ATOM 505 CB CYS A 45 -3.382 2.247 2.056 1.00 73.01 C ATOM 506 SG CYS A 45 -3.488 1.429 0.436 1.00 23.10 S ATOM 0 H CYS A 45 -1.032 1.548 1.380 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.342 2.203 3.940 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.360 2.205 2.535 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -3.147 3.300 1.903 1.00 73.01 H new ATOM 0 HG CYS A 45 -2.335 1.497 -0.161 1.00 23.10 H new ATOM 511 N ARG A 46 -2.152 -0.636 2.402 1.00 13.40 N ATOM 512 CA ARG A 46 -2.387 -2.054 2.362 1.00 52.45 C ATOM 513 C ARG A 46 -3.752 -2.405 1.794 1.00 72.44 C ATOM 514 O ARG A 46 -4.585 -3.060 2.428 1.00 12.01 O ATOM 515 CB ARG A 46 -2.025 -2.786 3.657 1.00 45.02 C ATOM 516 CG ARG A 46 -2.039 -4.315 3.564 1.00 13.12 C ATOM 517 CD ARG A 46 -1.058 -4.860 2.511 1.00 1.12 C ATOM 518 NE ARG A 46 -1.556 -4.656 1.141 1.00 52.34 N ATOM 519 CZ ARG A 46 -2.255 -5.564 0.446 1.00 33.12 C ATOM 520 NH1 ARG A 46 -2.364 -6.812 0.889 1.00 34.25 N ATOM 521 NH2 ARG A 46 -2.808 -5.232 -0.706 1.00 55.54 N ATOM 0 H ARG A 46 -1.515 -0.322 1.670 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.671 -2.452 1.643 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -1.032 -2.466 3.972 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.721 -2.478 4.437 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -1.789 -4.735 4.538 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -3.047 -4.650 3.321 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -0.093 -4.366 2.624 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -0.894 -5.924 2.683 1.00 1.12 H new ATOM 0 HE ARG A 46 -1.356 -3.763 0.690 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -1.914 -7.084 1.763 1.00 34.25 H new ATOM 0 HH12 ARG A 46 -2.898 -7.498 0.355 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -2.703 -4.284 -1.068 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -3.340 -5.924 -1.234 1.00 55.54 H new ATOM 535 N ASN A 47 -3.971 -1.915 0.596 1.00 74.20 N ATOM 536 CA ASN A 47 -5.095 -2.340 -0.232 1.00 34.42 C ATOM 537 C ASN A 47 -4.549 -2.676 -1.624 1.00 62.31 C ATOM 538 O ASN A 47 -3.324 -2.720 -1.807 1.00 13.21 O ATOM 539 CB ASN A 47 -6.207 -1.265 -0.309 1.00 12.30 C ATOM 540 CG ASN A 47 -7.515 -1.833 -0.878 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.802 -3.018 -0.731 1.00 43.04 O ATOM 542 ND2 ASN A 47 -8.293 -1.008 -1.527 1.00 42.32 N ATOM 0 H ASN A 47 -3.378 -1.209 0.160 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.563 -3.217 0.215 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -6.390 -0.860 0.686 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.869 -0.437 -0.933 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -9.168 -1.343 -1.930 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -8.025 -0.029 -1.631 1.00 42.32 H new ATOM 549 N HIS A 48 -5.413 -2.931 -2.582 1.00 64.12 N ATOM 550 CA HIS A 48 -4.985 -3.286 -3.929 1.00 2.44 C ATOM 551 C HIS A 48 -4.336 -2.072 -4.620 1.00 51.34 C ATOM 552 O HIS A 48 -4.574 -0.927 -4.222 1.00 61.04 O ATOM 553 CB HIS A 48 -6.185 -3.802 -4.734 1.00 52.32 C ATOM 554 CG HIS A 48 -5.815 -4.464 -6.023 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.342 -4.102 -7.240 1.00 25.31 N ATOM 556 CD2 HIS A 48 -4.986 -5.500 -6.275 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.854 -4.890 -8.182 1.00 63.34 C ATOM 558 NE2 HIS A 48 -5.032 -5.744 -7.621 1.00 62.02 N ATOM 0 H HIS A 48 -6.425 -2.900 -2.457 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.239 -4.079 -3.873 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.743 -4.510 -4.121 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.853 -2.967 -4.945 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.395 -6.037 -5.548 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -6.092 -4.839 -9.234 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.511 -6.473 -8.109 1.00 62.02 H new ATOM 566 N ILE A 49 -3.523 -2.339 -5.646 1.00 10.24 N ATOM 567 CA ILE A 49 -2.727 -1.311 -6.335 1.00 25.23 C ATOM 568 C ILE A 49 -3.558 -0.155 -6.863 1.00 34.44 C ATOM 569 O ILE A 49 -3.225 1.012 -6.656 1.00 43.34 O ATOM 570 CB ILE A 49 -1.929 -1.930 -7.532 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.173 -0.857 -8.290 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.833 -2.719 -8.487 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.191 -0.142 -7.430 1.00 3.12 C ATOM 0 H ILE A 49 -3.396 -3.277 -6.026 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.047 -0.920 -5.578 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.213 -2.632 -7.104 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.652 -1.310 -9.133 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -1.882 -0.139 -8.702 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.234 -3.129 -9.300 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.313 -3.533 -7.944 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.596 -2.057 -8.896 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.324 0.616 -8.019 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.713 0.336 -6.601 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.536 -0.854 -7.039 1.00 3.12 H new ATOM 585 N MET A 50 -4.623 -0.460 -7.498 1.00 12.21 N ATOM 586 CA MET A 50 -5.396 0.545 -8.109 1.00 30.14 C ATOM 587 C MET A 50 -6.832 0.355 -7.738 1.00 55.22 C ATOM 588 O MET A 50 -7.587 -0.363 -8.398 1.00 11.43 O ATOM 589 CB MET A 50 -5.155 0.561 -9.612 1.00 31.23 C ATOM 590 CG MET A 50 -5.976 1.571 -10.375 1.00 72.42 C ATOM 591 SD MET A 50 -5.658 1.507 -12.134 1.00 70.45 S ATOM 592 CE MET A 50 -6.348 -0.105 -12.506 1.00 23.31 C ATOM 0 H MET A 50 -4.982 -1.409 -7.608 1.00 12.21 H new ATOM 0 HA MET A 50 -5.097 1.529 -7.748 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.099 0.760 -9.794 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.365 -0.432 -10.010 1.00 31.23 H new ATOM 0 HG2 MET A 50 -7.035 1.389 -10.192 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.755 2.572 -10.003 1.00 72.42 H new ATOM 0 HE1 MET A 50 -6.629 -0.146 -13.558 1.00 23.31 H new ATOM 0 HE2 MET A 50 -5.605 -0.875 -12.298 1.00 23.31 H new ATOM 0 HE3 MET A 50 -7.230 -0.275 -11.888 1.00 23.31 H new ATOM 602 N ASP A 51 -7.160 0.962 -6.632 1.00 40.33 N ATOM 603 CA ASP A 51 -8.433 0.824 -5.973 1.00 33.54 C ATOM 604 C ASP A 51 -8.498 1.958 -4.943 1.00 40.42 C ATOM 605 O ASP A 51 -7.701 2.913 -5.026 1.00 74.54 O ATOM 606 CB ASP A 51 -8.467 -0.549 -5.259 1.00 13.51 C ATOM 607 CG ASP A 51 -9.854 -1.000 -4.821 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.287 -0.639 -3.716 1.00 72.30 O ATOM 609 OD2 ASP A 51 -10.513 -1.727 -5.583 1.00 13.03 O ATOM 0 H ASP A 51 -6.524 1.592 -6.144 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.273 0.877 -6.665 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.048 -1.302 -5.927 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.820 -0.505 -4.383 1.00 13.51 H new ATOM 614 N LEU A 52 -9.393 1.847 -4.001 1.00 54.23 N ATOM 615 CA LEU A 52 -9.556 2.785 -2.904 1.00 61.34 C ATOM 616 C LEU A 52 -8.442 2.617 -1.885 1.00 5.14 C ATOM 617 O LEU A 52 -7.831 1.561 -1.791 1.00 1.31 O ATOM 618 CB LEU A 52 -10.915 2.534 -2.255 1.00 64.13 C ATOM 619 CG LEU A 52 -12.121 2.925 -3.104 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.400 2.349 -2.525 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.217 4.442 -3.178 1.00 2.24 C ATOM 0 H LEU A 52 -10.058 1.075 -3.967 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.507 3.806 -3.282 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -10.992 1.475 -2.008 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -10.958 3.084 -1.315 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.991 2.518 -4.107 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.245 2.642 -3.148 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.329 1.262 -2.497 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.545 2.729 -1.514 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -13.078 4.723 -3.784 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.332 4.849 -2.173 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -11.309 4.842 -3.630 1.00 2.24 H new ATOM 633 N CYS A 53 -8.143 3.664 -1.162 1.00 61.32 N ATOM 634 CA CYS A 53 -7.160 3.580 -0.103 1.00 63.12 C ATOM 635 C CYS A 53 -7.871 3.241 1.211 1.00 44.33 C ATOM 636 O CYS A 53 -9.104 3.147 1.248 1.00 13.54 O ATOM 637 CB CYS A 53 -6.416 4.915 0.042 1.00 54.21 C ATOM 638 SG CYS A 53 -5.816 5.643 -1.523 1.00 31.23 S ATOM 0 H CYS A 53 -8.563 4.586 -1.283 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.435 2.803 -0.346 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.079 5.632 0.527 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.564 4.768 0.706 1.00 54.21 H new ATOM 0 HG CYS A 53 -6.776 6.315 -2.085 1.00 31.23 H new ATOM 643 N ILE A 54 -7.073 3.094 2.263 1.00 52.22 N ATOM 644 CA ILE A 54 -7.508 2.792 3.641 1.00 13.23 C ATOM 645 C ILE A 54 -8.806 3.484 4.046 1.00 42.13 C ATOM 646 O ILE A 54 -9.886 2.898 4.025 1.00 53.34 O ATOM 647 CB ILE A 54 -6.420 3.254 4.640 1.00 51.44 C ATOM 648 CG1 ILE A 54 -5.647 4.481 4.088 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.503 2.131 5.038 1.00 31.44 C ATOM 650 CD1 ILE A 54 -4.538 4.979 4.981 1.00 23.13 C ATOM 0 H ILE A 54 -6.060 3.184 2.186 1.00 52.22 H new ATOM 0 HA ILE A 54 -7.673 1.715 3.666 1.00 13.23 H new ATOM 0 HB ILE A 54 -6.923 3.570 5.554 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.225 4.221 3.117 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -6.354 5.294 3.921 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -4.756 2.502 5.740 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.083 1.338 5.511 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.004 1.737 4.152 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -4.054 5.837 4.515 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -4.952 5.275 5.945 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -3.806 4.185 5.129 1.00 23.13 H new ATOM 662 N GLU A 55 -8.668 4.720 4.437 1.00 60.10 N ATOM 663 CA GLU A 55 -9.749 5.547 4.870 1.00 34.42 C ATOM 664 C GLU A 55 -10.616 5.907 3.698 1.00 55.14 C ATOM 665 O GLU A 55 -11.798 6.053 3.847 1.00 64.13 O ATOM 666 CB GLU A 55 -9.175 6.806 5.489 1.00 0.24 C ATOM 667 CG GLU A 55 -8.272 6.525 6.690 1.00 64.12 C ATOM 668 CD GLU A 55 -9.013 5.950 7.873 1.00 14.54 C ATOM 669 OE1 GLU A 55 -9.893 6.639 8.414 1.00 61.42 O ATOM 670 OE2 GLU A 55 -8.728 4.802 8.270 1.00 54.14 O ATOM 0 H GLU A 55 -7.764 5.192 4.462 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.355 5.014 5.603 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -8.607 7.349 4.734 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -9.993 7.456 5.801 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -7.486 5.832 6.390 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.782 7.451 6.992 1.00 64.12 H new ATOM 677 N CYS A 56 -10.006 6.008 2.520 1.00 70.21 N ATOM 678 CA CYS A 56 -10.687 6.547 1.335 1.00 55.55 C ATOM 679 C CYS A 56 -11.941 5.765 0.986 1.00 43.14 C ATOM 680 O CYS A 56 -12.946 6.349 0.590 1.00 2.25 O ATOM 681 CB CYS A 56 -9.756 6.532 0.140 1.00 44.53 C ATOM 682 SG CYS A 56 -8.304 7.580 0.328 1.00 65.31 S ATOM 0 H CYS A 56 -9.040 5.725 2.355 1.00 70.21 H new ATOM 0 HA CYS A 56 -10.976 7.569 1.578 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.431 5.508 -0.041 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.310 6.851 -0.743 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.335 7.113 -0.402 1.00 65.31 H new ATOM 687 N GLN A 57 -11.879 4.458 1.122 1.00 23.11 N ATOM 688 CA GLN A 57 -13.047 3.640 0.875 1.00 52.25 C ATOM 689 C GLN A 57 -14.193 3.954 1.841 1.00 54.21 C ATOM 690 O GLN A 57 -15.354 3.984 1.442 1.00 34.54 O ATOM 691 CB GLN A 57 -12.707 2.154 0.875 1.00 12.13 C ATOM 692 CG GLN A 57 -12.040 1.637 2.136 1.00 64.52 C ATOM 693 CD GLN A 57 -11.751 0.146 2.072 1.00 73.12 C ATOM 694 OE1 GLN A 57 -12.553 -0.583 1.317 1.00 62.12 O flip ATOM 695 NE2 GLN A 57 -10.805 -0.346 2.694 1.00 54.31 N flip ATOM 0 H GLN A 57 -11.043 3.944 1.399 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.398 3.895 -0.125 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.625 1.589 0.712 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.052 1.949 0.028 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.108 2.178 2.298 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -12.681 1.843 2.993 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -10.207 0.249 3.267 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -10.621 -1.348 2.635 1.00 54.31 H new ATOM 816 N GLU A 67 -10.510 3.621 -8.959 1.00 2.32 N ATOM 817 CA GLU A 67 -9.122 3.963 -8.889 1.00 44.13 C ATOM 818 C GLU A 67 -8.956 5.313 -8.207 1.00 32.12 C ATOM 819 O GLU A 67 -9.169 6.356 -8.825 1.00 41.25 O ATOM 820 CB GLU A 67 -8.552 3.966 -10.316 1.00 40.15 C ATOM 821 CG GLU A 67 -9.455 4.680 -11.320 1.00 3.23 C ATOM 822 CD GLU A 67 -9.062 4.460 -12.755 1.00 5.12 C ATOM 823 OE1 GLU A 67 -9.391 3.399 -13.313 1.00 1.31 O ATOM 824 OE2 GLU A 67 -8.447 5.356 -13.356 1.00 45.40 O ATOM 0 HA GLU A 67 -8.572 3.233 -8.295 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -7.574 4.447 -10.309 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -8.399 2.937 -10.642 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -10.481 4.340 -11.178 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -9.442 5.749 -11.110 1.00 3.23 H new ATOM 831 N CYS A 68 -8.621 5.285 -6.913 1.00 72.24 N ATOM 832 CA CYS A 68 -8.441 6.512 -6.142 1.00 45.14 C ATOM 833 C CYS A 68 -7.340 7.354 -6.767 1.00 61.34 C ATOM 834 O CYS A 68 -7.599 8.376 -7.392 1.00 0.40 O ATOM 835 CB CYS A 68 -8.102 6.170 -4.669 1.00 50.14 C ATOM 836 SG CYS A 68 -7.698 7.599 -3.586 1.00 70.34 S ATOM 0 H CYS A 68 -8.470 4.427 -6.382 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.368 7.086 -6.155 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.949 5.638 -4.235 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -7.256 5.482 -4.661 1.00 50.14 H new ATOM 0 HG CYS A 68 -6.660 8.223 -4.060 1.00 70.34 H new ATOM 841 N THR A 69 -6.116 6.900 -6.592 1.00 63.32 N ATOM 842 CA THR A 69 -4.942 7.518 -7.172 1.00 43.21 C ATOM 843 C THR A 69 -3.771 6.546 -7.080 1.00 44.44 C ATOM 844 O THR A 69 -3.512 5.995 -6.015 1.00 3.10 O ATOM 845 CB THR A 69 -4.587 8.828 -6.433 1.00 14.44 C ATOM 846 OG1 THR A 69 -5.143 8.806 -5.111 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.058 10.064 -7.196 1.00 73.35 C ATOM 0 H THR A 69 -5.906 6.074 -6.031 1.00 63.32 H new ATOM 0 HA THR A 69 -5.150 7.759 -8.215 1.00 43.21 H new ATOM 0 HB THR A 69 -3.501 8.891 -6.367 1.00 14.44 H new ATOM 0 HG1 THR A 69 -5.495 9.693 -4.889 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.787 10.961 -6.639 1.00 73.35 H new ATOM 0 HG22 THR A 69 -4.583 10.089 -8.177 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.141 10.026 -7.318 1.00 73.35 H new ATOM 855 N VAL A 70 -3.073 6.325 -8.177 1.00 44.43 N ATOM 856 CA VAL A 70 -1.947 5.396 -8.188 1.00 22.34 C ATOM 857 C VAL A 70 -0.799 5.974 -9.002 1.00 41.12 C ATOM 858 O VAL A 70 -1.024 6.694 -9.968 1.00 10.03 O ATOM 859 CB VAL A 70 -2.345 3.980 -8.711 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.766 4.010 -10.159 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.228 2.981 -8.504 1.00 2.11 C ATOM 0 H VAL A 70 -3.261 6.773 -9.074 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.622 5.265 -7.156 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.205 3.659 -8.123 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.034 3.004 -10.481 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.626 4.669 -10.274 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.942 4.379 -10.770 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.538 2.006 -8.879 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.340 3.311 -9.043 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.000 2.905 -7.441 1.00 2.11 H new ATOM 871 N ALA A 71 0.418 5.690 -8.582 1.00 42.23 N ATOM 872 CA ALA A 71 1.591 6.196 -9.253 1.00 74.24 C ATOM 873 C ALA A 71 2.615 5.106 -9.404 1.00 43.12 C ATOM 874 O ALA A 71 2.796 4.272 -8.508 1.00 4.24 O ATOM 875 CB ALA A 71 2.181 7.364 -8.490 1.00 43.24 C ATOM 0 H ALA A 71 0.617 5.105 -7.770 1.00 42.23 H new ATOM 0 HA ALA A 71 1.297 6.544 -10.243 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.064 7.731 -9.012 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.443 8.163 -8.420 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.461 7.040 -7.488 1.00 43.24 H new ATOM 881 N TRP A 72 3.280 5.108 -10.528 1.00 34.34 N ATOM 882 CA TRP A 72 4.294 4.143 -10.791 1.00 11.12 C ATOM 883 C TRP A 72 5.641 4.763 -10.485 1.00 73.13 C ATOM 884 O TRP A 72 5.882 5.941 -10.790 1.00 30.52 O ATOM 885 CB TRP A 72 4.259 3.746 -12.255 1.00 12.32 C ATOM 886 CG TRP A 72 2.865 3.503 -12.804 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.304 4.099 -13.895 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.847 2.644 -12.264 1.00 43.33 C ATOM 889 NE1 TRP A 72 1.027 3.640 -14.085 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.719 2.754 -13.100 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.784 1.794 -11.171 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.458 2.044 -12.867 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.616 1.087 -10.940 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.489 1.217 -11.785 1.00 64.54 C ATOM 0 H TRP A 72 3.129 5.780 -11.280 1.00 34.34 H new ATOM 0 HA TRP A 72 4.129 3.261 -10.173 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.737 4.530 -12.843 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.852 2.841 -12.388 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.796 4.829 -14.520 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.406 3.919 -14.845 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.632 1.685 -10.511 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.313 2.146 -13.519 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.558 0.423 -10.091 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.385 0.651 -11.576 1.00 64.54 H new ATOM 905 N GLY A 73 6.492 3.993 -9.883 1.00 31.13 N ATOM 906 CA GLY A 73 7.804 4.431 -9.537 1.00 21.35 C ATOM 907 C GLY A 73 8.829 3.940 -10.522 1.00 45.02 C ATOM 908 O GLY A 73 8.750 2.796 -10.972 1.00 74.01 O ATOM 0 H GLY A 73 6.291 3.030 -9.615 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.827 5.520 -9.500 1.00 21.35 H new ATOM 0 HA3 GLY A 73 8.057 4.073 -8.539 1.00 21.35 H new ATOM 912 N VAL A 74 9.810 4.789 -10.833 1.00 25.05 N ATOM 913 CA VAL A 74 10.904 4.437 -11.766 1.00 63.34 C ATOM 914 C VAL A 74 11.726 3.304 -11.150 1.00 52.21 C ATOM 915 O VAL A 74 12.419 2.548 -11.827 1.00 21.00 O ATOM 916 CB VAL A 74 11.837 5.656 -12.029 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.927 5.316 -13.034 1.00 24.03 C ATOM 918 CG2 VAL A 74 11.049 6.859 -12.497 1.00 41.11 C ATOM 0 H VAL A 74 9.877 5.734 -10.454 1.00 25.05 H new ATOM 0 HA VAL A 74 10.467 4.130 -12.716 1.00 63.34 H new ATOM 0 HB VAL A 74 12.314 5.905 -11.081 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.560 6.189 -13.194 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.532 4.495 -12.650 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.471 5.020 -13.979 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.728 7.693 -12.672 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.528 6.615 -13.423 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.322 7.137 -11.734 1.00 41.11 H new ATOM 928 N CYS A 75 11.601 3.198 -9.844 1.00 63.22 N ATOM 929 CA CYS A 75 12.262 2.205 -9.043 1.00 21.34 C ATOM 930 C CYS A 75 11.523 0.846 -9.165 1.00 65.15 C ATOM 931 O CYS A 75 11.658 -0.032 -8.305 1.00 14.31 O ATOM 932 CB CYS A 75 12.247 2.701 -7.595 1.00 64.03 C ATOM 933 SG CYS A 75 13.395 1.858 -6.485 1.00 72.11 S ATOM 0 H CYS A 75 11.013 3.827 -9.297 1.00 63.22 H new ATOM 0 HA CYS A 75 13.288 2.054 -9.379 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.477 3.766 -7.590 1.00 64.03 H new ATOM 0 HB3 CYS A 75 11.237 2.591 -7.200 1.00 64.03 H new ATOM 0 HG CYS A 75 12.757 0.947 -5.811 1.00 72.11 H new ATOM 938 N ASN A 76 10.733 0.708 -10.236 1.00 41.24 N ATOM 939 CA ASN A 76 10.000 -0.512 -10.575 1.00 74.42 C ATOM 940 C ASN A 76 9.047 -0.856 -9.453 1.00 4.04 C ATOM 941 O ASN A 76 8.843 -2.007 -9.082 1.00 13.20 O ATOM 942 CB ASN A 76 10.970 -1.662 -10.895 1.00 21.14 C ATOM 943 CG ASN A 76 10.294 -2.851 -11.556 1.00 32.23 C ATOM 944 OD1 ASN A 76 9.924 -3.827 -10.902 1.00 74.23 O ATOM 945 ND2 ASN A 76 10.116 -2.767 -12.855 1.00 2.35 N ATOM 0 H ASN A 76 10.584 1.462 -10.906 1.00 41.24 H new ATOM 0 HA ASN A 76 9.410 -0.346 -11.476 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.759 -1.291 -11.549 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.449 -1.991 -9.973 1.00 21.14 H new ATOM 0 HD21 ASN A 76 9.657 -3.527 -13.357 1.00 2.35 H new ATOM 0 HD22 ASN A 76 10.437 -1.942 -13.361 1.00 2.35 H new ATOM 952 N HIS A 77 8.448 0.171 -8.927 1.00 64.40 N ATOM 953 CA HIS A 77 7.532 0.030 -7.840 1.00 52.22 C ATOM 954 C HIS A 77 6.221 0.680 -8.157 1.00 72.20 C ATOM 955 O HIS A 77 6.149 1.538 -9.022 1.00 51.23 O ATOM 956 CB HIS A 77 8.109 0.569 -6.538 1.00 64.10 C ATOM 957 CG HIS A 77 8.928 -0.427 -5.775 1.00 33.23 C ATOM 958 ND1 HIS A 77 8.741 -1.757 -5.592 1.00 31.30 N flip ATOM 959 CD2 HIS A 77 10.049 -0.092 -5.019 1.00 15.01 C flip ATOM 960 CE1 HIS A 77 9.716 -2.202 -4.751 1.00 51.34 C flip ATOM 961 NE2 HIS A 77 10.483 -1.197 -4.414 1.00 51.11 N flip ATOM 0 H HIS A 77 8.583 1.132 -9.242 1.00 64.40 H new ATOM 0 HA HIS A 77 7.358 -1.037 -7.699 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.727 1.439 -6.759 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.291 0.912 -5.905 1.00 64.10 H new ATOM 0 HD1 HIS A 77 8.002 -2.323 -6.009 1.00 31.30 H new ATOM 0 HD2 HIS A 77 10.489 0.891 -4.938 1.00 15.01 H new ATOM 0 HE1 HIS A 77 9.837 -3.222 -4.416 1.00 51.34 H new ATOM 969 N ALA A 78 5.189 0.261 -7.485 1.00 64.45 N ATOM 970 CA ALA A 78 3.884 0.811 -7.701 1.00 43.22 C ATOM 971 C ALA A 78 3.164 0.965 -6.385 1.00 33.12 C ATOM 972 O ALA A 78 3.084 0.022 -5.601 1.00 75.23 O ATOM 973 CB ALA A 78 3.099 -0.075 -8.639 1.00 73.55 C ATOM 0 H ALA A 78 5.228 -0.469 -6.774 1.00 64.45 H new ATOM 0 HA ALA A 78 3.982 1.796 -8.157 1.00 43.22 H new ATOM 0 HB1 ALA A 78 2.108 0.351 -8.798 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.620 -0.147 -9.594 1.00 73.55 H new ATOM 0 HB3 ALA A 78 3.001 -1.069 -8.204 1.00 73.55 H new ATOM 979 N PHE A 79 2.678 2.159 -6.135 1.00 71.43 N ATOM 980 CA PHE A 79 1.953 2.477 -4.916 1.00 11.44 C ATOM 981 C PHE A 79 0.840 3.434 -5.246 1.00 24.45 C ATOM 982 O PHE A 79 0.813 3.999 -6.340 1.00 52.40 O ATOM 983 CB PHE A 79 2.880 3.134 -3.878 1.00 72.32 C ATOM 984 CG PHE A 79 4.048 2.277 -3.470 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.916 1.287 -2.501 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.282 2.452 -4.076 1.00 74.31 C ATOM 987 CE1 PHE A 79 5.006 0.497 -2.152 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.358 1.668 -3.731 1.00 60.30 C ATOM 989 CZ PHE A 79 6.221 0.693 -2.772 1.00 60.54 C ATOM 0 H PHE A 79 2.773 2.947 -6.775 1.00 71.43 H new ATOM 0 HA PHE A 79 1.557 1.552 -4.496 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.256 4.073 -4.285 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.297 3.382 -2.991 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.963 1.131 -2.018 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.400 3.216 -4.831 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.901 -0.268 -1.397 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.312 1.819 -4.214 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.068 0.079 -2.504 1.00 60.54 H new ATOM 999 N HIS A 80 -0.080 3.642 -4.321 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.090 4.628 -4.543 1.00 72.43 C ATOM 1001 C HIS A 80 -0.433 5.979 -4.509 1.00 55.41 C ATOM 1002 O HIS A 80 0.372 6.234 -3.633 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.161 4.591 -3.460 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.284 3.609 -3.655 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.914 2.988 -2.598 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.964 3.231 -4.761 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.944 2.285 -3.057 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.996 2.418 -4.354 1.00 64.41 N ATOM 0 H HIS A 80 -0.139 3.147 -3.431 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.566 4.429 -5.503 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.676 4.369 -2.509 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.592 5.588 -3.373 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.634 3.057 -1.620 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.738 3.516 -5.778 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.625 1.701 -2.456 1.00 2.11 H new ATOM 1016 N PHE A 81 -0.780 6.837 -5.447 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.221 8.178 -5.500 1.00 72.31 C ATOM 1018 C PHE A 81 -0.552 8.901 -4.215 1.00 53.41 C ATOM 1019 O PHE A 81 0.270 9.600 -3.657 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.712 8.947 -6.732 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.201 10.364 -6.827 1.00 30.12 C ATOM 1022 CD1 PHE A 81 1.108 10.623 -7.206 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.034 11.437 -6.544 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.575 11.917 -7.299 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.572 12.734 -6.633 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.735 12.975 -7.012 1.00 14.02 C ATOM 0 H PHE A 81 -1.450 6.630 -6.188 1.00 1.11 H new ATOM 0 HA PHE A 81 0.863 8.110 -5.598 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.411 8.404 -7.628 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.802 8.967 -6.723 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.770 9.800 -7.431 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.057 11.255 -6.250 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.597 12.103 -7.596 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.231 13.560 -6.407 1.00 25.35 H new ATOM 0 HZ PHE A 81 1.099 13.989 -7.084 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.768 8.702 -3.755 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.233 9.302 -2.523 1.00 22.30 C ATOM 1038 C HIS A 82 -1.388 8.810 -1.338 1.00 51.24 C ATOM 1039 O HIS A 82 -0.911 9.611 -0.531 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.706 8.938 -2.325 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.365 9.506 -1.105 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.611 9.098 -0.683 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.961 10.451 -0.226 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.937 9.783 0.414 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.955 10.600 0.703 1.00 22.11 N ATOM 0 H HIS A 82 -2.462 8.120 -4.224 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.131 10.386 -2.578 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.263 9.269 -3.202 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.789 7.852 -2.286 1.00 60.34 H new ATOM 0 HD1 HIS A 82 -6.189 8.389 -1.135 1.00 21.31 H new ATOM 0 HD2 HIS A 82 -3.025 10.990 -0.252 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.857 9.681 0.971 1.00 2.43 H new ATOM 1053 N CYS A 83 -1.197 7.499 -1.254 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.450 6.904 -0.164 1.00 22.11 C ATOM 1055 C CYS A 83 1.029 7.261 -0.248 1.00 0.32 C ATOM 1056 O CYS A 83 1.642 7.635 0.749 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.628 5.390 -0.178 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.360 4.846 -0.106 1.00 71.22 S ATOM 0 H CYS A 83 -1.553 6.828 -1.935 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.838 7.304 0.773 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.170 4.989 -1.082 1.00 62.41 H new ATOM 0 HB3 CYS A 83 -0.089 4.964 0.668 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.406 3.547 -0.071 1.00 71.22 H new ATOM 1063 N ILE A 84 1.596 7.160 -1.445 1.00 0.21 N ATOM 1064 CA ILE A 84 3.001 7.480 -1.640 1.00 73.30 C ATOM 1065 C ILE A 84 3.249 8.977 -1.386 1.00 41.04 C ATOM 1066 O ILE A 84 4.289 9.350 -0.892 1.00 22.45 O ATOM 1067 CB ILE A 84 3.536 7.040 -3.044 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.055 7.093 -3.093 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.965 7.889 -4.153 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.740 6.048 -2.240 1.00 23.22 C ATOM 0 H ILE A 84 1.106 6.861 -2.288 1.00 0.21 H new ATOM 0 HA ILE A 84 3.568 6.903 -0.909 1.00 73.30 H new ATOM 0 HB ILE A 84 3.210 6.011 -3.196 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.378 6.971 -4.127 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.383 8.081 -2.771 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.361 7.551 -5.111 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.879 7.799 -4.158 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.242 8.931 -3.993 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.821 6.155 -2.332 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.449 6.181 -1.198 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.444 5.054 -2.575 1.00 23.22 H new ATOM 1082 N SER A 85 2.254 9.813 -1.697 1.00 54.31 N ATOM 1083 CA SER A 85 2.326 11.256 -1.429 1.00 21.43 C ATOM 1084 C SER A 85 2.499 11.502 0.063 1.00 64.33 C ATOM 1085 O SER A 85 3.337 12.307 0.483 1.00 75.03 O ATOM 1086 CB SER A 85 1.033 11.931 -1.899 1.00 54.22 C ATOM 1087 OG SER A 85 1.051 13.343 -1.705 1.00 61.43 O ATOM 0 H SER A 85 1.384 9.515 -2.137 1.00 54.31 H new ATOM 0 HA SER A 85 3.178 11.672 -1.966 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.878 11.715 -2.956 1.00 54.22 H new ATOM 0 HB3 SER A 85 0.188 11.504 -1.359 1.00 54.22 H new ATOM 0 HG SER A 85 0.207 13.727 -2.021 1.00 61.43 H new ATOM 1093 N ARG A 86 1.716 10.784 0.856 1.00 31.45 N ATOM 1094 CA ARG A 86 1.814 10.866 2.309 1.00 75.14 C ATOM 1095 C ARG A 86 3.193 10.416 2.737 1.00 10.43 C ATOM 1096 O ARG A 86 3.893 11.090 3.513 1.00 20.11 O ATOM 1097 CB ARG A 86 0.782 9.929 2.944 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.669 10.309 2.705 1.00 40.04 C ATOM 1099 CD ARG A 86 -1.036 11.598 3.414 1.00 53.14 C ATOM 1100 NE ARG A 86 -0.809 11.512 4.854 1.00 1.04 N ATOM 1101 CZ ARG A 86 -1.733 11.714 5.794 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -2.989 12.031 5.450 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -1.398 11.605 7.074 1.00 64.41 N ATOM 0 H ARG A 86 1.004 10.136 0.518 1.00 31.45 H new ATOM 0 HA ARG A 86 1.632 11.893 2.627 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.945 8.922 2.561 1.00 43.33 H new ATOM 0 HB3 ARG A 86 0.960 9.894 4.019 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.845 10.420 1.635 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.318 9.505 3.053 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.448 12.419 3.002 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -2.084 11.830 3.225 1.00 53.14 H new ATOM 0 HE ARG A 86 0.133 11.278 5.166 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -3.241 12.119 4.466 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -3.692 12.185 6.173 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -0.440 11.368 7.332 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -2.099 11.758 7.799 1.00 64.41 H new ATOM 1117 N TRP A 87 3.604 9.311 2.150 1.00 2.02 N ATOM 1118 CA TRP A 87 4.843 8.661 2.469 1.00 45.01 C ATOM 1119 C TRP A 87 6.012 9.581 2.190 1.00 20.34 C ATOM 1120 O TRP A 87 6.885 9.750 3.013 1.00 43.54 O ATOM 1121 CB TRP A 87 4.956 7.388 1.628 1.00 12.12 C ATOM 1122 CG TRP A 87 6.253 6.704 1.764 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.264 6.687 0.855 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.692 5.946 2.882 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.303 5.961 1.348 1.00 14.22 N ATOM 1126 CE2 TRP A 87 7.981 5.494 2.589 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.115 5.604 4.097 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.717 4.715 3.474 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.843 4.835 4.980 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.132 4.397 4.663 1.00 40.13 C ATOM 0 H TRP A 87 3.069 8.835 1.423 1.00 2.02 H new ATOM 0 HA TRP A 87 4.862 8.408 3.529 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.160 6.701 1.916 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.796 7.640 0.580 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.245 7.174 -0.109 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.185 5.792 0.865 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.117 5.933 4.346 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.713 4.375 3.229 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.410 4.567 5.932 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.676 3.794 5.375 1.00 40.13 H new ATOM 1141 N LEU A 88 5.983 10.185 1.035 1.00 2.31 N ATOM 1142 CA LEU A 88 7.043 11.038 0.543 1.00 34.20 C ATOM 1143 C LEU A 88 7.209 12.313 1.333 1.00 2.55 C ATOM 1144 O LEU A 88 8.304 12.854 1.416 1.00 1.05 O ATOM 1145 CB LEU A 88 6.864 11.286 -0.925 1.00 35.35 C ATOM 1146 CG LEU A 88 7.050 10.042 -1.769 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.606 10.294 -3.173 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.505 9.572 -1.723 1.00 34.10 C ATOM 0 H LEU A 88 5.201 10.099 0.386 1.00 2.31 H new ATOM 0 HA LEU A 88 7.983 10.505 0.689 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.867 11.689 -1.099 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.576 12.046 -1.248 1.00 35.35 H new ATOM 0 HG LEU A 88 6.430 9.245 -1.358 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.746 9.391 -3.767 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.552 10.571 -3.177 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.196 11.105 -3.601 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.618 8.677 -2.335 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.154 10.359 -2.107 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.781 9.344 -0.694 1.00 34.10 H new ATOM 1160 N LYS A 89 6.133 12.814 1.885 1.00 62.52 N ATOM 1161 CA LYS A 89 6.246 13.974 2.741 1.00 1.34 C ATOM 1162 C LYS A 89 7.087 13.607 3.957 1.00 64.34 C ATOM 1163 O LYS A 89 7.924 14.390 4.414 1.00 31.10 O ATOM 1164 CB LYS A 89 4.876 14.489 3.181 1.00 75.03 C ATOM 1165 CG LYS A 89 4.021 15.043 2.049 1.00 11.42 C ATOM 1166 CD LYS A 89 2.709 15.619 2.566 1.00 4.42 C ATOM 1167 CE LYS A 89 1.825 14.557 3.209 1.00 65.13 C ATOM 1168 NZ LYS A 89 0.576 15.147 3.750 1.00 63.41 N ATOM 0 H LYS A 89 5.188 12.450 1.763 1.00 62.52 H new ATOM 0 HA LYS A 89 6.726 14.776 2.180 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.334 13.677 3.666 1.00 75.03 H new ATOM 0 HB3 LYS A 89 5.017 15.269 3.929 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.575 15.818 1.520 1.00 11.42 H new ATOM 0 HG3 LYS A 89 3.813 14.252 1.329 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.920 16.402 3.294 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.170 16.087 1.742 1.00 4.42 H new ATOM 0 HE2 LYS A 89 1.579 13.792 2.473 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.373 14.062 4.011 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 -0.003 14.398 4.181 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 0.812 15.859 4.470 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 0.043 15.597 2.979 1.00 63.41 H new ATOM 1182 N THR A 90 6.872 12.401 4.457 1.00 22.15 N ATOM 1183 CA THR A 90 7.583 11.927 5.627 1.00 50.13 C ATOM 1184 C THR A 90 8.902 11.184 5.302 1.00 51.40 C ATOM 1185 O THR A 90 9.748 11.015 6.179 1.00 63.14 O ATOM 1186 CB THR A 90 6.674 11.025 6.484 1.00 74.30 C ATOM 1187 OG1 THR A 90 6.169 9.936 5.685 1.00 55.13 O ATOM 1188 CG2 THR A 90 5.503 11.825 7.019 1.00 43.42 C ATOM 0 H THR A 90 6.208 11.732 4.067 1.00 22.15 H new ATOM 0 HA THR A 90 7.860 12.821 6.186 1.00 50.13 H new ATOM 0 HB THR A 90 7.259 10.632 7.315 1.00 74.30 H new ATOM 0 HG1 THR A 90 6.598 9.950 4.804 1.00 55.13 H new ATOM 0 HG21 THR A 90 4.867 11.179 7.623 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.873 12.646 7.633 1.00 43.42 H new ATOM 0 HG23 THR A 90 4.926 12.226 6.186 1.00 43.42 H new ATOM 1196 N ARG A 91 9.067 10.733 4.064 1.00 21.43 N ATOM 1197 CA ARG A 91 10.197 9.880 3.683 1.00 21.21 C ATOM 1198 C ARG A 91 10.708 10.237 2.309 1.00 1.34 C ATOM 1199 O ARG A 91 9.949 10.671 1.457 1.00 45.31 O ATOM 1200 CB ARG A 91 9.774 8.410 3.660 1.00 21.34 C ATOM 1201 CG ARG A 91 9.319 7.831 4.997 1.00 65.04 C ATOM 1202 CD ARG A 91 10.495 7.507 5.905 1.00 61.20 C ATOM 1203 NE ARG A 91 11.262 8.689 6.317 1.00 50.23 N ATOM 1204 CZ ARG A 91 12.472 8.643 6.877 1.00 41.12 C ATOM 1205 NH1 ARG A 91 13.070 7.471 7.092 1.00 13.11 N ATOM 1206 NH2 ARG A 91 13.090 9.768 7.206 1.00 52.04 N ATOM 0 H ARG A 91 8.428 10.944 3.297 1.00 21.43 H new ATOM 0 HA ARG A 91 10.983 10.038 4.422 1.00 21.21 H new ATOM 0 HB2 ARG A 91 8.963 8.296 2.941 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.611 7.816 3.294 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.661 8.543 5.496 1.00 65.04 H new ATOM 0 HG3 ARG A 91 8.736 6.927 4.821 1.00 65.04 H new ATOM 0 HD2 ARG A 91 10.127 6.995 6.794 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.160 6.814 5.391 1.00 61.20 H new ATOM 0 HE ARG A 91 10.842 9.606 6.165 1.00 50.23 H new ATOM 0 HH11 ARG A 91 12.602 6.604 6.828 1.00 13.11 H new ATOM 0 HH12 ARG A 91 13.995 7.442 7.520 1.00 13.11 H new ATOM 0 HH21 ARG A 91 12.641 10.667 7.031 1.00 52.04 H new ATOM 0 HH22 ARG A 91 14.015 9.735 7.634 1.00 52.04 H new ATOM 1220 N GLN A 92 11.985 10.048 2.091 1.00 44.42 N ATOM 1221 CA GLN A 92 12.579 10.304 0.790 1.00 55.54 C ATOM 1222 C GLN A 92 12.846 8.997 0.041 1.00 43.51 C ATOM 1223 O GLN A 92 13.267 9.004 -1.118 1.00 32.21 O ATOM 1224 CB GLN A 92 13.882 11.086 0.937 1.00 43.42 C ATOM 1225 CG GLN A 92 13.728 12.580 1.227 1.00 61.33 C ATOM 1226 CD GLN A 92 13.242 12.895 2.626 1.00 13.41 C ATOM 1227 OE1 GLN A 92 14.034 12.985 3.566 1.00 44.53 O ATOM 1228 NE2 GLN A 92 11.955 13.116 2.767 1.00 73.15 N ATOM 0 H GLN A 92 12.642 9.716 2.797 1.00 44.42 H new ATOM 0 HA GLN A 92 11.869 10.898 0.214 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.466 10.637 1.740 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.460 10.970 0.020 1.00 43.42 H new ATOM 0 HG2 GLN A 92 14.689 13.070 1.070 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.030 13.008 0.507 1.00 61.33 H new ATOM 0 HE21 GLN A 92 11.332 13.031 1.964 1.00 73.15 H new ATOM 0 HE22 GLN A 92 11.579 13.372 3.680 1.00 73.15 H new ATOM 1237 N VAL A 93 12.587 7.886 0.701 1.00 53.44 N ATOM 1238 CA VAL A 93 12.968 6.579 0.185 1.00 23.32 C ATOM 1239 C VAL A 93 11.780 5.629 0.102 1.00 3.11 C ATOM 1240 O VAL A 93 10.805 5.813 0.794 1.00 62.13 O ATOM 1241 CB VAL A 93 14.065 5.944 1.075 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.366 6.711 0.933 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.622 5.962 2.532 1.00 11.44 C ATOM 0 H VAL A 93 12.111 7.859 1.603 1.00 53.44 H new ATOM 0 HA VAL A 93 13.352 6.736 -0.823 1.00 23.32 H new ATOM 0 HB VAL A 93 14.222 4.914 0.755 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.128 6.254 1.564 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.692 6.685 -0.107 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.214 7.746 1.240 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.397 5.514 3.154 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.453 6.991 2.848 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.698 5.393 2.638 1.00 11.44 H new ATOM 1253 N CYS A 94 11.884 4.616 -0.769 1.00 70.41 N ATOM 1254 CA CYS A 94 10.877 3.573 -0.918 1.00 31.45 C ATOM 1255 C CYS A 94 10.574 2.902 0.418 1.00 41.25 C ATOM 1256 O CYS A 94 11.479 2.651 1.218 1.00 50.20 O ATOM 1257 CB CYS A 94 11.372 2.479 -1.870 1.00 54.44 C ATOM 1258 SG CYS A 94 11.542 2.916 -3.633 1.00 71.52 S ATOM 0 H CYS A 94 12.682 4.502 -1.394 1.00 70.41 H new ATOM 0 HA CYS A 94 9.981 4.054 -1.310 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.343 2.135 -1.513 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.688 1.634 -1.797 1.00 54.44 H new ATOM 0 HG CYS A 94 12.404 2.122 -4.196 1.00 71.52 H new ATOM 1263 N PRO A 95 9.301 2.582 0.662 1.00 34.00 N ATOM 1264 CA PRO A 95 8.881 1.871 1.872 1.00 50.51 C ATOM 1265 C PRO A 95 9.384 0.435 1.879 1.00 1.03 C ATOM 1266 O PRO A 95 9.493 -0.204 2.930 1.00 22.23 O ATOM 1267 CB PRO A 95 7.352 1.918 1.799 1.00 30.25 C ATOM 1268 CG PRO A 95 7.045 2.082 0.354 1.00 70.43 C ATOM 1269 CD PRO A 95 8.169 2.882 -0.230 1.00 44.42 C ATOM 0 HA PRO A 95 9.280 2.319 2.782 1.00 50.51 H new ATOM 0 HB2 PRO A 95 6.909 1.005 2.196 1.00 30.25 H new ATOM 0 HB3 PRO A 95 6.953 2.747 2.384 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.962 1.113 -0.138 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.092 2.593 0.215 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.379 2.588 -1.258 1.00 44.42 H new ATOM 0 HD3 PRO A 95 7.939 3.947 -0.243 1.00 44.42 H new ATOM 1277 N LEU A 96 9.681 -0.061 0.688 1.00 12.12 N ATOM 1278 CA LEU A 96 10.143 -1.419 0.515 1.00 74.25 C ATOM 1279 C LEU A 96 11.653 -1.419 0.344 1.00 70.10 C ATOM 1280 O LEU A 96 12.379 -2.101 1.058 1.00 55.44 O ATOM 1281 CB LEU A 96 9.511 -2.032 -0.750 1.00 3.23 C ATOM 1282 CG LEU A 96 7.987 -1.984 -0.865 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.531 -2.642 -2.158 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.321 -2.630 0.336 1.00 13.45 C ATOM 0 H LEU A 96 9.607 0.469 -0.180 1.00 12.12 H new ATOM 0 HA LEU A 96 9.859 -2.003 1.391 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.931 -1.523 -1.618 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.821 -3.075 -0.811 1.00 3.23 H new ATOM 0 HG LEU A 96 7.683 -0.937 -0.884 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.444 -2.599 -2.224 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.967 -2.116 -3.007 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.855 -3.683 -2.170 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.238 -2.579 0.223 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.630 -3.673 0.406 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.616 -2.103 1.243 1.00 13.45 H new ATOM 1296 N ASP A 97 12.108 -0.628 -0.623 1.00 62.04 N ATOM 1297 CA ASP A 97 13.522 -0.596 -1.018 1.00 74.45 C ATOM 1298 C ASP A 97 14.404 0.100 -0.021 1.00 33.25 C ATOM 1299 O ASP A 97 15.546 -0.301 0.178 1.00 42.30 O ATOM 1300 CB ASP A 97 13.709 0.065 -2.373 1.00 45.14 C ATOM 1301 CG ASP A 97 13.522 -0.846 -3.531 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.706 -2.060 -3.395 1.00 70.22 O ATOM 1303 OD2 ASP A 97 13.150 -0.339 -4.601 1.00 21.14 O ATOM 0 H ASP A 97 11.514 0.008 -1.156 1.00 62.04 H new ATOM 0 HA ASP A 97 13.824 -1.642 -1.067 1.00 74.45 H new ATOM 0 HB2 ASP A 97 13.005 0.893 -2.460 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.711 0.492 -2.420 1.00 45.14 H new ATOM 1308 N ASN A 98 13.873 1.156 0.594 1.00 35.04 N ATOM 1309 CA ASN A 98 14.693 2.093 1.372 1.00 30.41 C ATOM 1310 C ASN A 98 15.748 2.745 0.448 1.00 11.25 C ATOM 1311 O ASN A 98 16.906 2.955 0.820 1.00 72.21 O ATOM 1312 CB ASN A 98 15.336 1.385 2.583 1.00 11.31 C ATOM 1313 CG ASN A 98 16.092 2.316 3.522 1.00 50.22 C ATOM 1314 OD1 ASN A 98 15.793 3.507 3.622 1.00 4.53 O ATOM 1315 ND2 ASN A 98 17.057 1.773 4.234 1.00 24.22 N ATOM 0 H ASN A 98 12.880 1.387 0.571 1.00 35.04 H new ATOM 0 HA ASN A 98 14.060 2.884 1.773 1.00 30.41 H new ATOM 0 HB2 ASN A 98 14.556 0.874 3.147 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.021 0.619 2.220 1.00 11.31 H new ATOM 0 HD21 ASN A 98 17.585 2.342 4.895 1.00 24.22 H new ATOM 0 HD22 ASN A 98 17.277 0.783 4.124 1.00 24.22 H new ATOM 1322 N ARG A 99 15.310 3.055 -0.772 1.00 42.13 N ATOM 1323 CA ARG A 99 16.111 3.771 -1.768 1.00 44.02 C ATOM 1324 C ARG A 99 15.318 4.971 -2.190 1.00 52.14 C ATOM 1325 O ARG A 99 14.114 4.955 -2.044 1.00 11.41 O ATOM 1326 CB ARG A 99 16.354 2.928 -3.012 1.00 74.13 C ATOM 1327 CG ARG A 99 17.123 1.652 -2.790 1.00 21.34 C ATOM 1328 CD ARG A 99 17.282 0.907 -4.105 1.00 61.45 C ATOM 1329 NE ARG A 99 18.106 1.671 -5.052 1.00 34.35 N ATOM 1330 CZ ARG A 99 17.918 1.711 -6.382 1.00 2.50 C ATOM 1331 NH1 ARG A 99 16.932 1.024 -6.943 1.00 44.24 N ATOM 1332 NH2 ARG A 99 18.724 2.438 -7.149 1.00 34.52 N ATOM 0 H ARG A 99 14.376 2.813 -1.102 1.00 42.13 H new ATOM 0 HA ARG A 99 17.075 4.026 -1.327 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.390 2.678 -3.455 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.892 3.534 -3.741 1.00 74.13 H new ATOM 0 HG2 ARG A 99 18.103 1.877 -2.369 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.602 1.024 -2.067 1.00 21.34 H new ATOM 0 HD2 ARG A 99 17.740 -0.065 -3.922 1.00 61.45 H new ATOM 0 HD3 ARG A 99 16.301 0.720 -4.541 1.00 61.45 H new ATOM 0 HE ARG A 99 18.881 2.213 -4.670 1.00 34.35 H new ATOM 0 HH11 ARG A 99 16.310 0.460 -6.364 1.00 44.24 H new ATOM 0 HH12 ARG A 99 16.796 1.060 -7.953 1.00 44.24 H new ATOM 0 HH21 ARG A 99 19.488 2.967 -6.728 1.00 34.52 H new ATOM 0 HH22 ARG A 99 18.579 2.466 -8.158 1.00 34.52 H new ATOM 1346 N GLU A 100 15.971 5.995 -2.713 1.00 51.15 N ATOM 1347 CA GLU A 100 15.275 7.224 -3.106 1.00 32.21 C ATOM 1348 C GLU A 100 14.118 6.907 -4.054 1.00 24.33 C ATOM 1349 O GLU A 100 14.300 6.228 -5.066 1.00 52.10 O ATOM 1350 CB GLU A 100 16.255 8.180 -3.792 1.00 23.43 C ATOM 1351 CG GLU A 100 15.650 9.511 -4.207 1.00 70.34 C ATOM 1352 CD GLU A 100 16.650 10.406 -4.896 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.908 10.203 -6.101 1.00 73.04 O ATOM 1354 OE2 GLU A 100 17.194 11.326 -4.242 1.00 53.42 O ATOM 0 H GLU A 100 16.978 6.007 -2.878 1.00 51.15 H new ATOM 0 HA GLU A 100 14.874 7.696 -2.209 1.00 32.21 H new ATOM 0 HB2 GLU A 100 17.090 8.369 -3.118 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.663 7.689 -4.676 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.807 9.332 -4.874 1.00 70.34 H new ATOM 0 HG3 GLU A 100 15.258 10.019 -3.326 1.00 70.34 H new ATOM 1361 N TRP A 101 12.930 7.384 -3.718 1.00 21.35 N ATOM 1362 CA TRP A 101 11.772 7.139 -4.544 1.00 64.20 C ATOM 1363 C TRP A 101 11.735 8.109 -5.726 1.00 25.11 C ATOM 1364 O TRP A 101 11.969 9.314 -5.569 1.00 43.01 O ATOM 1365 CB TRP A 101 10.473 7.238 -3.720 1.00 42.20 C ATOM 1366 CG TRP A 101 9.248 7.439 -4.574 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.713 8.631 -4.960 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.427 6.431 -5.153 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.615 8.427 -5.742 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.409 7.088 -5.875 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.447 5.044 -5.128 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.426 6.402 -6.568 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.467 4.358 -5.819 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.468 5.042 -6.529 1.00 2.41 C ATOM 0 H TRP A 101 12.749 7.940 -2.882 1.00 21.35 H new ATOM 0 HA TRP A 101 11.847 6.124 -4.934 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.353 6.329 -3.131 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.558 8.066 -3.016 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.103 9.600 -4.686 1.00 70.51 H new ATOM 0 HE1 TRP A 101 7.041 9.159 -6.160 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.211 4.513 -4.581 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.657 6.925 -7.117 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.470 3.278 -5.813 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.715 4.476 -7.057 1.00 2.41 H new ATOM 1385 N GLU A 102 11.444 7.577 -6.898 1.00 1.21 N ATOM 1386 CA GLU A 102 11.329 8.373 -8.107 1.00 54.12 C ATOM 1387 C GLU A 102 9.991 8.082 -8.786 1.00 24.24 C ATOM 1388 O GLU A 102 9.650 6.915 -9.004 1.00 1.34 O ATOM 1389 CB GLU A 102 12.473 8.006 -9.053 1.00 21.41 C ATOM 1390 CG GLU A 102 13.851 8.357 -8.523 1.00 2.43 C ATOM 1391 CD GLU A 102 14.952 7.904 -9.445 1.00 21.22 C ATOM 1392 OE1 GLU A 102 15.099 8.474 -10.542 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.681 6.961 -9.084 1.00 23.34 O ATOM 0 H GLU A 102 11.280 6.580 -7.040 1.00 1.21 H new ATOM 0 HA GLU A 102 11.381 9.433 -7.858 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.435 6.935 -9.254 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.321 8.515 -10.005 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.919 9.436 -8.382 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.989 7.898 -7.544 1.00 2.43 H new ATOM 1400 N PHE A 103 9.241 9.122 -9.126 1.00 51.42 N ATOM 1401 CA PHE A 103 7.993 8.940 -9.864 1.00 64.52 C ATOM 1402 C PHE A 103 8.295 8.688 -11.322 1.00 34.51 C ATOM 1403 O PHE A 103 9.116 9.386 -11.914 1.00 4.30 O ATOM 1404 CB PHE A 103 7.103 10.183 -9.802 1.00 2.43 C ATOM 1405 CG PHE A 103 6.437 10.468 -8.500 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.351 9.718 -8.090 1.00 63.52 C ATOM 1407 CD2 PHE A 103 6.874 11.501 -7.698 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.714 9.991 -6.898 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.241 11.786 -6.507 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.159 11.029 -6.106 1.00 75.34 C ATOM 0 H PHE A 103 9.469 10.092 -8.907 1.00 51.42 H new ATOM 0 HA PHE A 103 7.476 8.097 -9.405 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.709 11.048 -10.070 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.330 10.086 -10.565 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.997 8.908 -8.711 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.722 12.094 -8.007 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.870 9.394 -6.586 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.591 12.600 -5.889 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.661 11.249 -5.173 1.00 75.34 H new ATOM 1420 N GLN A 104 7.637 7.708 -11.904 1.00 33.25 N ATOM 1421 CA GLN A 104 7.808 7.443 -13.319 1.00 40.22 C ATOM 1422 C GLN A 104 6.821 8.286 -14.127 1.00 43.44 C ATOM 1423 O GLN A 104 7.188 9.290 -14.728 1.00 22.10 O ATOM 1424 CB GLN A 104 7.608 5.951 -13.618 1.00 72.32 C ATOM 1425 CG GLN A 104 7.878 5.568 -15.061 1.00 33.24 C ATOM 1426 CD GLN A 104 9.332 5.751 -15.459 1.00 32.32 C ATOM 1427 OE1 GLN A 104 9.747 6.827 -15.889 1.00 61.13 O ATOM 1428 NE2 GLN A 104 10.106 4.704 -15.327 1.00 13.42 N ATOM 0 H GLN A 104 6.985 7.086 -11.426 1.00 33.25 H new ATOM 0 HA GLN A 104 8.824 7.714 -13.606 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.264 5.370 -12.970 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.584 5.675 -13.365 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.593 4.527 -15.215 1.00 33.24 H new ATOM 0 HG3 GLN A 104 7.249 6.171 -15.716 1.00 33.24 H new ATOM 0 HE21 GLN A 104 9.724 3.830 -14.967 1.00 13.42 H new ATOM 0 HE22 GLN A 104 11.091 4.762 -15.584 1.00 13.42 H new