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 -89:sc= 1.13 USER MOD Set 1.2: A 77 HIS : no HE2:sc= -4.63! C(o=-3.1!,f=-3.6!) USER MOD Set 1.3: A 94 CYS SG : rot 150:sc= 0.391 USER MOD Set 2.1: A 42 CYS SG : rot -20:sc= 0.95 USER MOD Set 2.2: A 45 CYS SG : rot -62:sc= -1.25! USER MOD Set 2.3: A 47 ASN : amide:sc= -0.534 K(o=-0.27,f=-4.1) USER MOD Set 2.4: A 53 CYS SG : rot 86:sc= 1.68 USER MOD Set 2.5: A 56 CYS SG : rot 157:sc= -2.36! USER MOD Set 2.6: A 68 CYS SG : rot 138:sc= 1.92 USER MOD Set 2.7: A 69 THR OG1 : rot -65:sc= -0.601 USER MOD Set 2.8: A 80 HIS : +bothHN:sc= -0.0226 K(o=-0.27,f=-3.1) USER MOD Set 2.9: A 82 HIS : no HD1:sc= -0.211 K(o=-0.27,f=-2.1) USER MOD Set 2.10: A 83 CYS SG : rot -158:sc= 0.16 USER MOD Single : A 41 ASN : amide:sc= -1.16 K(o=-1.2,f=-5.1!) USER MOD Single : A 48 HIS :FLIP no HD1:sc=-0.00224 F(o=-1.8,f=-0.0022) USER MOD Single : A 50 MET CE :methyl -161:sc= -0.149 (180deg=-0.641) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 76 ASN :FLIP amide:sc= -0.144 F(o=-0.92,f=-0.14) 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 3:sc= 1.24 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 98 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 104 GLN : amide:sc= -0.461 X(o=-0.46,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 436 N ASP A 40 1.495 -4.931 -6.547 1.00 31.41 N ATOM 437 CA ASP A 40 0.109 -4.996 -6.960 1.00 41.41 C ATOM 438 C ASP A 40 -0.762 -4.646 -5.774 1.00 22.55 C ATOM 439 O ASP A 40 -1.990 -4.602 -5.866 1.00 24.34 O ATOM 440 CB ASP A 40 -0.279 -6.355 -7.509 1.00 2.10 C ATOM 441 CG ASP A 40 -0.364 -7.447 -6.456 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.527 -7.516 -5.580 1.00 1.31 O ATOM 443 OD2 ASP A 40 -1.322 -8.247 -6.504 1.00 64.24 O ATOM 0 HA ASP A 40 -0.035 -4.284 -7.772 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -1.244 -6.271 -8.009 1.00 2.10 H new ATOM 0 HB3 ASP A 40 0.448 -6.650 -8.266 1.00 2.10 H new ATOM 448 N ASN A 41 -0.111 -4.422 -4.660 1.00 14.35 N ATOM 449 CA ASN A 41 -0.734 -3.871 -3.489 1.00 54.41 C ATOM 450 C ASN A 41 0.061 -2.676 -3.047 1.00 51.12 C ATOM 451 O ASN A 41 1.289 -2.661 -3.157 1.00 1.33 O ATOM 452 CB ASN A 41 -0.818 -4.889 -2.341 1.00 50.22 C ATOM 453 CG ASN A 41 -1.796 -6.023 -2.598 1.00 52.54 C ATOM 454 OD1 ASN A 41 -2.790 -5.865 -3.312 1.00 54.11 O ATOM 455 ND2 ASN A 41 -1.532 -7.173 -2.009 1.00 41.41 N ATOM 0 H ASN A 41 0.882 -4.622 -4.542 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.756 -3.589 -3.743 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.173 -5.309 -2.167 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.110 -4.370 -1.428 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -2.159 -7.967 -2.137 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -0.701 -7.268 -1.425 1.00 41.41 H new ATOM 462 N CYS A 42 -0.623 -1.677 -2.568 1.00 52.44 N ATOM 463 CA CYS A 42 0.021 -0.541 -1.979 1.00 2.41 C ATOM 464 C CYS A 42 0.479 -0.978 -0.618 1.00 44.25 C ATOM 465 O CYS A 42 -0.331 -1.305 0.209 1.00 42.20 O ATOM 466 CB CYS A 42 -1.001 0.581 -1.807 1.00 11.05 C ATOM 467 SG CYS A 42 -0.314 2.225 -1.417 1.00 22.02 S ATOM 0 H CYS A 42 -1.642 -1.628 -2.575 1.00 52.44 H new ATOM 0 HA CYS A 42 0.847 -0.186 -2.596 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.584 0.660 -2.724 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -1.692 0.299 -1.013 1.00 11.05 H new ATOM 0 HG CYS A 42 0.887 2.091 -0.938 1.00 22.02 H new ATOM 472 N ALA A 43 1.757 -0.978 -0.380 1.00 60.41 N ATOM 473 CA ALA A 43 2.270 -1.498 0.879 1.00 1.32 C ATOM 474 C ALA A 43 2.105 -0.469 1.976 1.00 33.15 C ATOM 475 O ALA A 43 2.167 -0.786 3.155 1.00 43.30 O ATOM 476 CB ALA A 43 3.731 -1.887 0.728 1.00 4.13 C ATOM 0 H ALA A 43 2.467 -0.631 -1.025 1.00 60.41 H new ATOM 0 HA ALA A 43 1.701 -2.387 1.151 1.00 1.32 H new ATOM 0 HB1 ALA A 43 4.104 -2.275 1.676 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.826 -2.654 -0.040 1.00 4.13 H new ATOM 0 HB3 ALA A 43 4.313 -1.011 0.440 1.00 4.13 H new ATOM 482 N ILE A 44 1.888 0.764 1.571 1.00 14.34 N ATOM 483 CA ILE A 44 1.819 1.872 2.492 1.00 24.42 C ATOM 484 C ILE A 44 0.549 1.806 3.336 1.00 12.21 C ATOM 485 O ILE A 44 0.585 1.964 4.557 1.00 21.31 O ATOM 486 CB ILE A 44 1.911 3.191 1.718 1.00 35.23 C ATOM 487 CG1 ILE A 44 3.194 3.161 0.884 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.911 4.381 2.671 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.399 4.363 0.005 1.00 21.02 C ATOM 0 H ILE A 44 1.755 1.024 0.594 1.00 14.34 H new ATOM 0 HA ILE A 44 2.662 1.814 3.180 1.00 24.42 H new ATOM 0 HB ILE A 44 1.044 3.302 1.066 1.00 35.23 H new ATOM 0 HG12 ILE A 44 4.047 3.070 1.557 1.00 32.31 H new ATOM 0 HG13 ILE A 44 3.184 2.268 0.259 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.977 5.306 2.098 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.990 4.380 3.254 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.766 4.309 3.343 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.332 4.255 -0.548 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.569 4.446 -0.697 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.445 5.261 0.621 1.00 21.02 H new ATOM 501 N CYS A 45 -0.561 1.535 2.680 1.00 70.12 N ATOM 502 CA CYS A 45 -1.839 1.368 3.354 1.00 30.14 C ATOM 503 C CYS A 45 -2.173 -0.108 3.440 1.00 22.52 C ATOM 504 O CYS A 45 -3.040 -0.527 4.212 1.00 3.22 O ATOM 505 CB CYS A 45 -2.922 2.086 2.562 1.00 73.01 C ATOM 506 SG CYS A 45 -2.997 1.574 0.816 1.00 23.10 S ATOM 0 H CYS A 45 -0.606 1.424 1.667 1.00 70.12 H new ATOM 0 HA CYS A 45 -1.781 1.787 4.358 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -3.889 1.899 3.030 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.746 3.161 2.611 1.00 73.01 H new ATOM 0 HG CYS A 45 -1.875 1.869 0.229 1.00 23.10 H new ATOM 511 N ARG A 46 -1.463 -0.882 2.621 1.00 13.40 N ATOM 512 CA ARG A 46 -1.633 -2.318 2.499 1.00 52.45 C ATOM 513 C ARG A 46 -2.972 -2.654 1.827 1.00 72.44 C ATOM 514 O ARG A 46 -3.566 -3.715 2.029 1.00 12.01 O ATOM 515 CB ARG A 46 -1.366 -3.007 3.845 1.00 45.02 C ATOM 516 CG ARG A 46 -1.397 -4.525 3.843 1.00 13.12 C ATOM 517 CD ARG A 46 -0.871 -5.054 5.162 1.00 1.12 C ATOM 518 NE ARG A 46 -1.663 -4.603 6.312 1.00 52.34 N ATOM 519 CZ ARG A 46 -1.288 -4.728 7.589 1.00 33.12 C ATOM 520 NH1 ARG A 46 -0.140 -5.330 7.901 1.00 34.25 N ATOM 521 NH2 ARG A 46 -2.063 -4.247 8.553 1.00 55.54 N ATOM 0 H ARG A 46 -0.735 -0.512 2.010 1.00 13.40 H new ATOM 0 HA ARG A 46 -0.884 -2.733 1.825 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -0.389 -2.686 4.206 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.104 -2.651 4.564 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -2.416 -4.876 3.681 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -0.793 -4.909 3.021 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -0.866 -6.144 5.135 1.00 1.12 H new ATOM 0 HD3 ARG A 46 0.163 -4.733 5.290 1.00 1.12 H new ATOM 0 HE ARG A 46 -2.564 -4.163 6.124 1.00 52.34 H new ATOM 0 HH11 ARG A 46 0.459 -5.699 7.163 1.00 34.25 H new ATOM 0 HH12 ARG A 46 0.139 -5.421 8.878 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -2.941 -3.784 8.318 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -1.781 -4.340 9.529 1.00 55.54 H new ATOM 535 N ASN A 47 -3.410 -1.723 0.982 1.00 74.20 N ATOM 536 CA ASN A 47 -4.601 -1.887 0.156 1.00 34.42 C ATOM 537 C ASN A 47 -4.170 -2.256 -1.266 1.00 62.31 C ATOM 538 O ASN A 47 -3.024 -2.059 -1.620 1.00 13.21 O ATOM 539 CB ASN A 47 -5.432 -0.591 0.176 1.00 12.30 C ATOM 540 CG ASN A 47 -6.678 -0.648 -0.681 1.00 54.24 C ATOM 541 OD1 ASN A 47 -6.663 -0.275 -1.853 1.00 43.04 O ATOM 542 ND2 ASN A 47 -7.759 -1.120 -0.109 1.00 42.32 N ATOM 0 H ASN A 47 -2.943 -0.826 0.851 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.228 -2.688 0.548 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.720 -0.371 1.204 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -4.807 0.235 -0.163 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -8.628 -1.188 -0.639 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -7.731 -1.419 0.866 1.00 42.32 H new ATOM 549 N HIS A 48 -5.072 -2.793 -2.064 1.00 64.12 N ATOM 550 CA HIS A 48 -4.747 -3.267 -3.418 1.00 2.44 C ATOM 551 C HIS A 48 -4.300 -2.079 -4.319 1.00 51.34 C ATOM 552 O HIS A 48 -4.636 -0.929 -4.045 1.00 61.04 O ATOM 553 CB HIS A 48 -5.970 -3.982 -4.017 1.00 52.32 C ATOM 554 CG HIS A 48 -5.653 -4.958 -5.108 1.00 21.20 C ATOM 555 ND1 HIS A 48 -5.168 -4.766 -6.349 1.00 25.31 N flip ATOM 556 CD2 HIS A 48 -5.840 -6.316 -4.985 1.00 53.42 C flip ATOM 557 CE1 HIS A 48 -5.070 -5.992 -6.950 1.00 63.34 C flip ATOM 558 NE2 HIS A 48 -5.482 -6.911 -6.107 1.00 62.02 N flip ATOM 0 H HIS A 48 -6.050 -2.918 -1.804 1.00 64.12 H new ATOM 0 HA HIS A 48 -3.918 -3.973 -3.364 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.493 -4.508 -3.219 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.657 -3.232 -4.408 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -6.220 -6.817 -4.107 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -4.713 -6.174 -7.953 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -5.519 -7.914 -6.289 1.00 62.02 H new ATOM 566 N ILE A 49 -3.547 -2.371 -5.393 1.00 10.24 N ATOM 567 CA ILE A 49 -2.934 -1.324 -6.234 1.00 25.23 C ATOM 568 C ILE A 49 -3.945 -0.375 -6.864 1.00 34.44 C ATOM 569 O ILE A 49 -3.764 0.845 -6.824 1.00 43.34 O ATOM 570 CB ILE A 49 -2.020 -1.918 -7.366 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.312 -0.798 -8.126 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.795 -2.817 -8.333 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.405 0.009 -7.254 1.00 3.12 C ATOM 0 H ILE A 49 -3.347 -3.323 -5.701 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.321 -0.752 -5.538 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.274 -2.544 -6.877 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.734 -1.229 -8.944 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.058 -0.141 -8.574 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.117 -3.201 -9.095 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.233 -3.650 -7.783 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.588 -2.240 -8.810 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.071 0.790 -7.848 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.984 0.466 -6.451 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.360 -0.639 -6.827 1.00 3.12 H new ATOM 585 N MET A 50 -5.006 -0.901 -7.406 1.00 12.21 N ATOM 586 CA MET A 50 -5.960 -0.048 -8.031 1.00 30.14 C ATOM 587 C MET A 50 -7.316 -0.224 -7.397 1.00 55.22 C ATOM 588 O MET A 50 -8.133 -1.043 -7.825 1.00 11.43 O ATOM 589 CB MET A 50 -5.978 -0.185 -9.569 1.00 31.23 C ATOM 590 CG MET A 50 -6.321 -1.565 -10.107 1.00 72.42 C ATOM 591 SD MET A 50 -6.210 -1.656 -11.910 1.00 70.45 S ATOM 592 CE MET A 50 -7.441 -0.444 -12.392 1.00 23.31 C ATOM 0 H MET A 50 -5.225 -1.897 -7.426 1.00 12.21 H new ATOM 0 HA MET A 50 -5.651 0.982 -7.856 1.00 30.14 H new ATOM 0 HB2 MET A 50 -6.697 0.529 -9.970 1.00 31.23 H new ATOM 0 HB3 MET A 50 -4.998 0.100 -9.952 1.00 31.23 H new ATOM 0 HG2 MET A 50 -5.647 -2.300 -9.668 1.00 72.42 H new ATOM 0 HG3 MET A 50 -7.331 -1.832 -9.795 1.00 72.42 H new ATOM 0 HE1 MET A 50 -7.734 -0.615 -13.428 1.00 23.31 H new ATOM 0 HE2 MET A 50 -8.315 -0.537 -11.748 1.00 23.31 H new ATOM 0 HE3 MET A 50 -7.023 0.558 -12.294 1.00 23.31 H new ATOM 602 N ASP A 51 -7.512 0.504 -6.331 1.00 40.33 N ATOM 603 CA ASP A 51 -8.751 0.497 -5.584 1.00 33.54 C ATOM 604 C ASP A 51 -8.727 1.688 -4.644 1.00 40.42 C ATOM 605 O ASP A 51 -7.716 2.423 -4.588 1.00 74.54 O ATOM 606 CB ASP A 51 -8.904 -0.832 -4.792 1.00 13.51 C ATOM 607 CG ASP A 51 -10.276 -1.033 -4.141 1.00 71.45 C ATOM 608 OD1 ASP A 51 -11.231 -0.293 -4.477 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.411 -1.949 -3.296 1.00 72.30 O ATOM 0 H ASP A 51 -6.806 1.131 -5.947 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.604 0.569 -6.259 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.711 -1.666 -5.467 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -8.140 -0.867 -4.016 1.00 13.51 H new ATOM 614 N LEU A 52 -9.812 1.896 -3.949 1.00 54.23 N ATOM 615 CA LEU A 52 -9.923 2.912 -2.943 1.00 61.34 C ATOM 616 C LEU A 52 -9.089 2.517 -1.739 1.00 5.14 C ATOM 617 O LEU A 52 -9.126 1.366 -1.319 1.00 1.31 O ATOM 618 CB LEU A 52 -11.387 3.022 -2.548 1.00 64.13 C ATOM 619 CG LEU A 52 -12.302 3.612 -3.614 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.763 3.401 -3.260 1.00 71.40 C ATOM 621 CD2 LEU A 52 -12.019 5.094 -3.741 1.00 2.24 C ATOM 0 H LEU A 52 -10.664 1.349 -4.071 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.564 3.870 -3.319 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.752 2.029 -2.287 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.460 3.635 -1.649 1.00 64.13 H new ATOM 0 HG LEU A 52 -12.107 3.108 -4.560 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.392 3.832 -4.039 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.967 2.333 -3.179 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.980 3.886 -2.308 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.670 5.525 -4.502 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.205 5.583 -2.785 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.978 5.242 -4.027 1.00 2.24 H new ATOM 633 N CYS A 53 -8.347 3.468 -1.191 1.00 61.32 N ATOM 634 CA CYS A 53 -7.488 3.219 -0.035 1.00 63.12 C ATOM 635 C CYS A 53 -8.343 2.959 1.214 1.00 44.33 C ATOM 636 O CYS A 53 -9.571 2.829 1.130 1.00 13.54 O ATOM 637 CB CYS A 53 -6.602 4.452 0.229 1.00 54.21 C ATOM 638 SG CYS A 53 -5.837 5.202 -1.248 1.00 31.23 S ATOM 0 H CYS A 53 -8.321 4.430 -1.530 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.868 2.347 -0.246 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.205 5.210 0.729 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.810 4.167 0.921 1.00 54.21 H new ATOM 0 HG CYS A 53 -6.670 6.040 -1.790 1.00 31.23 H new ATOM 643 N ILE A 54 -7.672 2.920 2.357 1.00 52.22 N ATOM 644 CA ILE A 54 -8.273 2.723 3.684 1.00 13.23 C ATOM 645 C ILE A 54 -9.624 3.428 3.876 1.00 42.13 C ATOM 646 O ILE A 54 -10.680 2.839 3.659 1.00 53.34 O ATOM 647 CB ILE A 54 -7.288 3.192 4.782 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.535 4.468 4.329 1.00 70.13 C ATOM 649 CG2 ILE A 54 -6.324 2.088 5.142 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.559 5.008 5.341 1.00 23.13 C ATOM 0 H ILE A 54 -6.658 3.028 2.395 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.471 1.654 3.766 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.860 3.439 5.676 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.998 4.250 3.406 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -7.266 5.243 4.098 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.641 2.439 5.915 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.879 1.226 5.513 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.754 1.800 4.258 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -5.077 5.901 4.942 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -6.090 5.262 6.259 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.803 4.253 5.556 1.00 23.13 H new ATOM 662 N GLU A 55 -9.575 4.673 4.284 1.00 60.10 N ATOM 663 CA GLU A 55 -10.752 5.482 4.513 1.00 34.42 C ATOM 664 C GLU A 55 -11.385 5.862 3.199 1.00 55.14 C ATOM 665 O GLU A 55 -12.571 6.144 3.137 1.00 64.13 O ATOM 666 CB GLU A 55 -10.355 6.738 5.261 1.00 0.24 C ATOM 667 CG GLU A 55 -9.654 6.462 6.578 1.00 64.12 C ATOM 668 CD GLU A 55 -9.309 7.730 7.324 1.00 14.54 C ATOM 669 OE1 GLU A 55 -8.599 8.591 6.749 1.00 54.14 O ATOM 670 OE2 GLU A 55 -9.737 7.887 8.490 1.00 61.42 O ATOM 0 H GLU A 55 -8.700 5.163 4.470 1.00 60.10 H new ATOM 0 HA GLU A 55 -11.470 4.910 5.100 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.700 7.336 4.628 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -11.247 7.335 5.451 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -10.293 5.839 7.203 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -8.742 5.895 6.389 1.00 64.12 H new ATOM 677 N CYS A 56 -10.582 5.846 2.148 1.00 70.21 N ATOM 678 CA CYS A 56 -10.984 6.352 0.846 1.00 55.55 C ATOM 679 C CYS A 56 -12.204 5.639 0.277 1.00 43.14 C ATOM 680 O CYS A 56 -13.000 6.247 -0.415 1.00 2.25 O ATOM 681 CB CYS A 56 -9.829 6.251 -0.115 1.00 44.53 C ATOM 682 SG CYS A 56 -8.391 7.230 0.392 1.00 65.31 S ATOM 0 H CYS A 56 -9.630 5.481 2.174 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.270 7.395 0.983 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.534 5.206 -0.210 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.155 6.581 -1.101 1.00 44.53 H new ATOM 0 HG CYS A 56 -7.318 6.740 -0.154 1.00 65.31 H new ATOM 687 N GLN A 57 -12.335 4.356 0.539 1.00 23.11 N ATOM 688 CA GLN A 57 -13.537 3.651 0.135 1.00 52.25 C ATOM 689 C GLN A 57 -14.807 4.192 0.787 1.00 54.21 C ATOM 690 O GLN A 57 -15.836 4.337 0.124 1.00 34.54 O ATOM 691 CB GLN A 57 -13.387 2.134 0.243 1.00 12.13 C ATOM 692 CG GLN A 57 -12.728 1.606 1.506 1.00 64.52 C ATOM 693 CD GLN A 57 -13.657 1.481 2.695 1.00 73.12 C ATOM 694 OE1 GLN A 57 -13.760 2.390 3.514 1.00 62.12 O ATOM 695 NE2 GLN A 57 -14.350 0.364 2.782 1.00 54.31 N ATOM 0 H GLN A 57 -11.639 3.787 1.021 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.667 3.859 -0.927 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -14.378 1.687 0.163 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.810 1.786 -0.614 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -12.297 0.628 1.294 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.903 2.267 1.773 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -14.233 -0.365 2.078 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -15.004 0.228 3.553 1.00 54.31 H new ATOM 816 N GLU A 67 -9.607 3.390 -8.787 1.00 2.32 N ATOM 817 CA GLU A 67 -8.309 3.582 -8.226 1.00 44.13 C ATOM 818 C GLU A 67 -8.315 4.960 -7.598 1.00 32.12 C ATOM 819 O GLU A 67 -8.493 5.940 -8.301 1.00 41.25 O ATOM 820 CB GLU A 67 -7.231 3.481 -9.325 1.00 40.15 C ATOM 821 CG GLU A 67 -7.508 4.345 -10.555 1.00 3.23 C ATOM 822 CD GLU A 67 -6.423 4.268 -11.602 1.00 5.12 C ATOM 823 OE1 GLU A 67 -5.924 3.163 -11.881 1.00 45.40 O ATOM 824 OE2 GLU A 67 -6.071 5.328 -12.176 1.00 1.31 O ATOM 0 HA GLU A 67 -8.078 2.819 -7.483 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.269 3.769 -8.902 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.143 2.441 -9.638 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -8.454 4.037 -11.000 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -7.626 5.382 -10.241 1.00 3.23 H new ATOM 831 N CYS A 68 -8.196 5.018 -6.272 1.00 72.24 N ATOM 832 CA CYS A 68 -8.178 6.298 -5.535 1.00 45.14 C ATOM 833 C CYS A 68 -7.279 7.309 -6.247 1.00 61.34 C ATOM 834 O CYS A 68 -7.760 8.266 -6.863 1.00 0.40 O ATOM 835 CB CYS A 68 -7.692 6.062 -4.090 1.00 50.14 C ATOM 836 SG CYS A 68 -7.441 7.569 -3.084 1.00 70.34 S ATOM 0 H CYS A 68 -8.110 4.194 -5.677 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.189 6.704 -5.503 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.415 5.424 -3.582 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.752 5.511 -4.127 1.00 50.14 H new ATOM 0 HG CYS A 68 -7.911 7.375 -1.887 1.00 70.34 H new ATOM 841 N THR A 69 -5.992 7.083 -6.130 1.00 63.32 N ATOM 842 CA THR A 69 -4.965 7.735 -6.910 1.00 43.21 C ATOM 843 C THR A 69 -3.803 6.755 -6.976 1.00 44.44 C ATOM 844 O THR A 69 -3.548 6.038 -5.993 1.00 3.10 O ATOM 845 CB THR A 69 -4.480 9.051 -6.249 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.147 8.812 -4.881 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.522 10.154 -6.318 1.00 73.35 C ATOM 0 H THR A 69 -5.615 6.412 -5.461 1.00 63.32 H new ATOM 0 HA THR A 69 -5.355 7.998 -7.893 1.00 43.21 H new ATOM 0 HB THR A 69 -3.604 9.383 -6.806 1.00 14.44 H new ATOM 0 HG1 THR A 69 -4.955 8.561 -4.387 1.00 20.43 H new ATOM 0 HG21 THR A 69 -5.132 11.053 -5.841 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.756 10.369 -7.361 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.427 9.833 -5.802 1.00 73.35 H new ATOM 855 N VAL A 70 -3.106 6.683 -8.079 1.00 44.43 N ATOM 856 CA VAL A 70 -2.008 5.732 -8.182 1.00 22.34 C ATOM 857 C VAL A 70 -0.846 6.302 -8.982 1.00 41.12 C ATOM 858 O VAL A 70 -1.039 6.978 -9.983 1.00 10.03 O ATOM 859 CB VAL A 70 -2.471 4.354 -8.743 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.977 4.467 -10.164 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.370 3.318 -8.638 1.00 2.11 C ATOM 0 H VAL A 70 -3.266 7.255 -8.909 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.650 5.554 -7.168 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.305 4.021 -8.126 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.290 3.485 -10.518 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.825 5.151 -10.195 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -2.181 4.847 -10.805 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.725 2.368 -9.038 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.502 3.650 -9.208 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.090 3.190 -7.593 1.00 2.11 H new ATOM 871 N ALA A 71 0.355 6.047 -8.526 1.00 42.23 N ATOM 872 CA ALA A 71 1.528 6.534 -9.198 1.00 74.24 C ATOM 873 C ALA A 71 2.540 5.431 -9.344 1.00 43.12 C ATOM 874 O ALA A 71 2.731 4.615 -8.435 1.00 4.24 O ATOM 875 CB ALA A 71 2.118 7.715 -8.451 1.00 43.24 C ATOM 0 H ALA A 71 0.544 5.501 -7.686 1.00 42.23 H new ATOM 0 HA ALA A 71 1.245 6.873 -10.194 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.005 8.070 -8.975 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.382 8.517 -8.399 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.391 7.407 -7.442 1.00 43.24 H new ATOM 881 N TRP A 72 3.180 5.396 -10.479 1.00 34.34 N ATOM 882 CA TRP A 72 4.145 4.386 -10.754 1.00 11.12 C ATOM 883 C TRP A 72 5.515 4.935 -10.450 1.00 73.13 C ATOM 884 O TRP A 72 5.786 6.113 -10.687 1.00 30.52 O ATOM 885 CB TRP A 72 4.084 3.992 -12.218 1.00 12.32 C ATOM 886 CG TRP A 72 2.689 3.756 -12.758 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.129 4.338 -13.853 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.678 2.899 -12.210 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.851 3.881 -14.032 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.549 2.996 -13.036 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.628 2.059 -11.115 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.620 2.277 -12.793 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.468 1.347 -10.869 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.639 1.459 -11.707 1.00 64.54 C ATOM 0 H TRP A 72 3.043 6.068 -11.234 1.00 34.34 H new ATOM 0 HA TRP A 72 3.939 3.509 -10.140 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.559 4.774 -12.810 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.671 3.084 -12.360 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.622 5.058 -14.490 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.224 4.157 -14.788 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.482 1.960 -10.461 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.478 2.366 -13.443 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.420 0.692 -10.011 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.528 0.886 -11.490 1.00 64.54 H new ATOM 905 N GLY A 73 6.361 4.104 -9.921 1.00 31.13 N ATOM 906 CA GLY A 73 7.682 4.502 -9.584 1.00 21.35 C ATOM 907 C GLY A 73 8.668 4.061 -10.619 1.00 45.02 C ATOM 908 O GLY A 73 8.611 2.921 -11.087 1.00 74.01 O ATOM 0 H GLY A 73 6.148 3.129 -9.713 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.721 5.586 -9.481 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.955 4.080 -8.617 1.00 21.35 H new ATOM 912 N VAL A 74 9.603 4.940 -10.956 1.00 25.05 N ATOM 913 CA VAL A 74 10.661 4.624 -11.921 1.00 63.34 C ATOM 914 C VAL A 74 11.514 3.496 -11.349 1.00 52.21 C ATOM 915 O VAL A 74 12.155 2.733 -12.065 1.00 21.00 O ATOM 916 CB VAL A 74 11.573 5.857 -12.197 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.656 5.533 -13.214 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.760 7.046 -12.660 1.00 41.11 C ATOM 0 H VAL A 74 9.654 5.885 -10.575 1.00 25.05 H new ATOM 0 HA VAL A 74 10.196 4.330 -12.862 1.00 63.34 H new ATOM 0 HB VAL A 74 12.057 6.115 -11.255 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.273 6.416 -13.382 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.278 4.722 -12.837 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.194 5.229 -14.153 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.424 7.891 -12.845 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.233 6.791 -13.579 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.037 7.314 -11.890 1.00 41.11 H new ATOM 928 N CYS A 75 11.464 3.391 -10.037 1.00 63.22 N ATOM 929 CA CYS A 75 12.195 2.414 -9.270 1.00 21.34 C ATOM 930 C CYS A 75 11.517 1.025 -9.350 1.00 65.15 C ATOM 931 O CYS A 75 11.697 0.187 -8.457 1.00 14.31 O ATOM 932 CB CYS A 75 12.251 2.904 -7.818 1.00 64.03 C ATOM 933 SG CYS A 75 13.419 2.023 -6.748 1.00 72.11 S ATOM 0 H CYS A 75 10.892 4.007 -9.459 1.00 63.22 H new ATOM 0 HA CYS A 75 13.202 2.303 -9.672 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.512 3.962 -7.819 1.00 64.03 H new ATOM 0 HB3 CYS A 75 11.254 2.822 -7.385 1.00 64.03 H new ATOM 0 HG CYS A 75 12.827 0.999 -6.210 1.00 72.11 H new ATOM 938 N ASN A 76 10.733 0.798 -10.421 1.00 41.24 N ATOM 939 CA ASN A 76 10.087 -0.493 -10.686 1.00 74.42 C ATOM 940 C ASN A 76 9.119 -0.795 -9.563 1.00 4.04 C ATOM 941 O ASN A 76 9.012 -1.917 -9.068 1.00 13.20 O ATOM 942 CB ASN A 76 11.154 -1.593 -10.829 1.00 21.14 C ATOM 943 CG ASN A 76 10.629 -2.954 -11.287 1.00 32.23 C ATOM 944 OD1 ASN A 76 9.591 -2.966 -12.100 1.00 74.23 O flip ATOM 945 ND2 ASN A 76 11.180 -3.992 -10.915 1.00 2.35 N flip ATOM 0 H ASN A 76 10.532 1.508 -11.125 1.00 41.24 H new ATOM 0 HA ASN A 76 9.530 -0.454 -11.622 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.908 -1.255 -11.539 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.654 -1.719 -9.869 1.00 21.14 H new ATOM 0 HD21 ASN A 76 11.981 -3.947 -10.285 1.00 2.35 H new ATOM 0 HD22 ASN A 76 10.835 -4.896 -11.237 1.00 2.35 H new ATOM 952 N HIS A 77 8.407 0.233 -9.168 1.00 64.40 N ATOM 953 CA HIS A 77 7.478 0.142 -8.078 1.00 52.22 C ATOM 954 C HIS A 77 6.169 0.797 -8.409 1.00 72.20 C ATOM 955 O HIS A 77 6.081 1.562 -9.350 1.00 51.23 O ATOM 956 CB HIS A 77 8.069 0.716 -6.793 1.00 64.10 C ATOM 957 CG HIS A 77 8.873 -0.277 -6.034 1.00 33.23 C ATOM 958 ND1 HIS A 77 10.006 0.032 -5.300 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.663 -1.594 -5.850 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.418 -1.082 -4.710 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.629 -2.058 -5.032 1.00 51.11 N ATOM 0 H HIS A 77 8.459 1.157 -9.597 1.00 64.40 H new ATOM 0 HA HIS A 77 7.282 -0.917 -7.911 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.696 1.573 -7.038 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.261 1.083 -6.160 1.00 64.10 H new ATOM 0 HD1 HIS A 77 10.444 0.950 -5.226 1.00 31.30 H new ATOM 0 HD2 HIS A 77 7.862 -2.176 -6.281 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.278 -1.163 -4.062 1.00 51.34 H new ATOM 969 N ALA A 78 5.150 0.473 -7.650 1.00 64.45 N ATOM 970 CA ALA A 78 3.841 1.034 -7.840 1.00 43.22 C ATOM 971 C ALA A 78 3.149 1.168 -6.498 1.00 33.12 C ATOM 972 O ALA A 78 3.107 0.216 -5.720 1.00 75.23 O ATOM 973 CB ALA A 78 3.034 0.137 -8.758 1.00 73.55 C ATOM 0 H ALA A 78 5.210 -0.192 -6.879 1.00 64.45 H new ATOM 0 HA ALA A 78 3.927 2.021 -8.295 1.00 43.22 H new ATOM 0 HB1 ALA A 78 2.041 0.563 -8.902 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.537 0.056 -9.722 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.943 -0.853 -8.311 1.00 73.55 H new ATOM 979 N PHE A 79 2.639 2.348 -6.215 1.00 71.43 N ATOM 980 CA PHE A 79 1.940 2.620 -4.968 1.00 11.44 C ATOM 981 C PHE A 79 0.801 3.567 -5.250 1.00 24.45 C ATOM 982 O PHE A 79 0.725 4.135 -6.343 1.00 52.40 O ATOM 983 CB PHE A 79 2.868 3.256 -3.918 1.00 72.32 C ATOM 984 CG PHE A 79 4.053 2.408 -3.522 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.967 1.462 -2.509 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.256 2.564 -4.174 1.00 74.31 C ATOM 987 CE1 PHE A 79 5.074 0.696 -2.167 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.354 1.808 -3.837 1.00 60.30 C ATOM 989 CZ PHE A 79 6.265 0.877 -2.836 1.00 60.54 C ATOM 0 H PHE A 79 2.695 3.150 -6.842 1.00 71.43 H new ATOM 0 HA PHE A 79 1.577 1.674 -4.567 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.233 4.207 -4.305 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.284 3.479 -3.025 1.00 72.32 H new ATOM 0 HD1 PHE A 79 3.034 1.321 -1.984 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.339 3.294 -4.965 1.00 74.31 H new ATOM 0 HE1 PHE A 79 5.002 -0.039 -1.379 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.287 1.948 -4.362 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.128 0.285 -2.571 1.00 60.54 H new ATOM 999 N HIS A 80 -0.082 3.751 -4.295 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.103 4.739 -4.452 1.00 72.43 C ATOM 1001 C HIS A 80 -0.443 6.078 -4.372 1.00 55.41 C ATOM 1002 O HIS A 80 0.406 6.275 -3.520 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.134 4.655 -3.334 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.193 3.598 -3.471 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.638 2.854 -2.395 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.962 3.225 -4.525 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.644 2.077 -2.790 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.855 2.286 -4.067 1.00 64.41 N ATOM 0 H HIS A 80 -0.108 3.234 -3.416 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.611 4.581 -5.403 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.605 4.488 -2.396 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.628 5.623 -3.253 1.00 32.45 H new ATOM 0 HD1 HIS A 80 -3.257 2.894 -1.450 1.00 32.32 H new ATOM 0 HD2 HIS A 80 -3.886 3.597 -5.536 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.194 1.390 -2.164 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.569 1.825 -4.631 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.835 6.994 -5.232 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.282 8.338 -5.214 1.00 72.31 C ATOM 1018 C PHE A 81 -0.545 8.961 -3.865 1.00 53.41 C ATOM 1019 O PHE A 81 0.317 9.596 -3.286 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.867 9.196 -6.334 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.384 10.626 -6.337 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.877 10.950 -6.811 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.198 11.645 -5.865 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.318 12.261 -6.809 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.765 12.957 -5.864 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.494 13.265 -6.335 1.00 14.02 C ATOM 0 H PHE A 81 -1.536 6.835 -5.955 1.00 1.11 H new ATOM 0 HA PHE A 81 0.793 8.281 -5.384 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.620 8.739 -7.292 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.954 9.192 -6.249 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.523 10.170 -7.186 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.184 11.410 -5.493 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.305 12.500 -7.177 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.411 13.740 -5.495 1.00 25.35 H new ATOM 0 HZ PHE A 81 0.836 14.289 -6.334 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.745 8.745 -3.375 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.165 9.247 -2.081 1.00 22.30 C ATOM 1038 C HIS A 82 -1.247 8.737 -0.972 1.00 51.24 C ATOM 1039 O HIS A 82 -0.735 9.519 -0.170 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.609 8.783 -1.829 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.216 9.203 -0.525 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.378 8.639 -0.036 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.823 10.114 0.396 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.667 9.199 1.136 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.742 10.087 1.412 1.00 22.11 N ATOM 0 H HIS A 82 -2.464 8.212 -3.865 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.111 10.336 -2.078 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.237 9.159 -2.637 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.635 7.695 -1.885 1.00 60.34 H new ATOM 0 HD2 HIS A 82 -2.948 10.745 0.340 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.519 8.962 1.755 1.00 2.43 H new ATOM 0 HE2 HIS A 82 -4.712 10.666 2.251 1.00 22.11 H new ATOM 1053 N CYS A 83 -1.032 7.444 -0.946 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.250 6.831 0.086 1.00 22.11 C ATOM 1055 C CYS A 83 1.215 7.180 -0.059 1.00 0.32 C ATOM 1056 O CYS A 83 1.878 7.526 0.916 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.454 5.336 0.038 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.204 4.863 0.118 1.00 71.22 S ATOM 0 H CYS A 83 -1.396 6.793 -1.641 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.578 7.210 1.054 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.018 4.944 -0.881 1.00 62.41 H new ATOM 0 HB3 CYS A 83 0.081 4.874 0.868 1.00 62.41 H new ATOM 0 HG CYS A 83 -2.303 3.635 0.532 1.00 71.22 H new ATOM 1063 N ILE A 84 1.714 7.110 -1.291 1.00 0.21 N ATOM 1064 CA ILE A 84 3.114 7.403 -1.545 1.00 73.30 C ATOM 1065 C ILE A 84 3.418 8.872 -1.246 1.00 41.04 C ATOM 1066 O ILE A 84 4.463 9.187 -0.725 1.00 22.45 O ATOM 1067 CB ILE A 84 3.580 7.014 -2.987 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.100 7.035 -3.090 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.982 7.930 -4.040 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.798 5.952 -2.295 1.00 23.22 C ATOM 0 H ILE A 84 1.173 6.856 -2.118 1.00 0.21 H new ATOM 0 HA ILE A 84 3.690 6.774 -0.866 1.00 73.30 H new ATOM 0 HB ILE A 84 3.222 6.002 -3.175 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.382 6.937 -4.138 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.461 8.006 -2.752 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.331 7.626 -5.027 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.895 7.865 -4.003 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.291 8.957 -3.847 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.876 6.042 -2.426 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.551 6.059 -1.239 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.470 4.974 -2.647 1.00 23.22 H new ATOM 1082 N SER A 85 2.474 9.757 -1.553 1.00 54.31 N ATOM 1083 CA SER A 85 2.642 11.185 -1.294 1.00 21.43 C ATOM 1084 C SER A 85 2.833 11.432 0.192 1.00 64.33 C ATOM 1085 O SER A 85 3.743 12.151 0.599 1.00 75.03 O ATOM 1086 CB SER A 85 1.410 11.944 -1.774 1.00 54.22 C ATOM 1087 OG SER A 85 1.538 13.350 -1.581 1.00 61.43 O ATOM 0 H SER A 85 1.582 9.510 -1.983 1.00 54.31 H new ATOM 0 HA SER A 85 3.523 11.535 -1.832 1.00 21.43 H new ATOM 0 HB2 SER A 85 1.246 11.737 -2.832 1.00 54.22 H new ATOM 0 HB3 SER A 85 0.531 11.584 -1.239 1.00 54.22 H new ATOM 0 HG SER A 85 0.729 13.799 -1.903 1.00 61.43 H new ATOM 1093 N ARG A 86 1.989 10.806 0.996 1.00 31.45 N ATOM 1094 CA ARG A 86 2.076 10.940 2.452 1.00 75.14 C ATOM 1095 C ARG A 86 3.396 10.350 2.939 1.00 10.43 C ATOM 1096 O ARG A 86 4.075 10.907 3.819 1.00 20.11 O ATOM 1097 CB ARG A 86 0.906 10.216 3.119 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.466 10.736 2.718 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.665 12.199 3.080 1.00 53.14 C ATOM 1100 NE ARG A 86 -0.713 12.427 4.522 1.00 1.04 N ATOM 1101 CZ ARG A 86 -0.897 13.628 5.083 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -1.008 14.715 4.322 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -0.954 13.749 6.404 1.00 64.41 N ATOM 0 H ARG A 86 1.235 10.200 0.672 1.00 31.45 H new ATOM 0 HA ARG A 86 2.031 11.996 2.717 1.00 75.14 H new ATOM 0 HB2 ARG A 86 0.965 9.155 2.875 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.011 10.301 4.201 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.598 10.610 1.643 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.235 10.137 3.206 1.00 40.04 H new ATOM 0 HD2 ARG A 86 0.146 12.788 2.651 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -1.591 12.557 2.630 1.00 53.14 H new ATOM 0 HE ARG A 86 -0.599 11.622 5.138 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -0.953 14.635 3.307 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -1.148 15.628 4.754 1.00 42.43 H new ATOM 0 HH21 ARG A 86 -0.857 12.924 6.996 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -1.094 14.667 6.826 1.00 64.41 H new ATOM 1117 N TRP A 87 3.765 9.242 2.326 1.00 2.02 N ATOM 1118 CA TRP A 87 5.010 8.561 2.613 1.00 45.01 C ATOM 1119 C TRP A 87 6.186 9.468 2.301 1.00 20.34 C ATOM 1120 O TRP A 87 7.083 9.626 3.101 1.00 43.54 O ATOM 1121 CB TRP A 87 5.084 7.300 1.759 1.00 12.12 C ATOM 1122 CG TRP A 87 6.384 6.603 1.835 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.356 6.578 0.878 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.863 5.834 2.931 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.403 5.831 1.320 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.130 5.363 2.582 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.336 5.498 4.177 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.886 4.566 3.435 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 7.086 4.713 5.030 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.351 4.253 4.654 1.00 40.13 C ATOM 0 H TRP A 87 3.202 8.786 1.608 1.00 2.02 H new ATOM 0 HA TRP A 87 5.050 8.297 3.670 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.296 6.614 2.071 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.884 7.564 0.720 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.302 7.074 -0.080 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.258 5.647 0.796 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.357 5.846 4.470 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.862 4.207 3.145 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.690 4.451 6.000 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.917 3.639 5.339 1.00 40.13 H new ATOM 1141 N LEU A 88 6.134 10.077 1.150 1.00 2.31 N ATOM 1142 CA LEU A 88 7.177 10.949 0.644 1.00 34.20 C ATOM 1143 C LEU A 88 7.294 12.234 1.430 1.00 2.55 C ATOM 1144 O LEU A 88 8.346 12.879 1.421 1.00 1.05 O ATOM 1145 CB LEU A 88 6.963 11.204 -0.822 1.00 35.35 C ATOM 1146 CG LEU A 88 7.132 9.972 -1.694 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.641 10.246 -3.086 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.589 9.511 -1.707 1.00 34.10 C ATOM 0 H LEU A 88 5.344 9.983 0.512 1.00 2.31 H new ATOM 0 HA LEU A 88 8.132 10.439 0.773 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.960 11.605 -0.968 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.664 11.970 -1.153 1.00 35.35 H new ATOM 0 HG LEU A 88 6.532 9.166 -1.273 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.769 9.354 -3.699 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.585 10.516 -3.053 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.212 11.068 -3.518 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.685 8.627 -2.338 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.219 10.308 -2.100 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.903 9.268 -0.692 1.00 34.10 H new ATOM 1160 N LYS A 89 6.220 12.620 2.087 1.00 62.52 N ATOM 1161 CA LYS A 89 6.271 13.744 2.992 1.00 1.34 C ATOM 1162 C LYS A 89 7.221 13.397 4.119 1.00 64.34 C ATOM 1163 O LYS A 89 8.025 14.223 4.554 1.00 31.10 O ATOM 1164 CB LYS A 89 4.895 14.025 3.589 1.00 75.03 C ATOM 1165 CG LYS A 89 3.830 14.433 2.592 1.00 11.42 C ATOM 1166 CD LYS A 89 4.135 15.755 1.915 1.00 4.42 C ATOM 1167 CE LYS A 89 3.033 16.112 0.935 1.00 65.13 C ATOM 1168 NZ LYS A 89 3.242 17.437 0.312 1.00 63.41 N ATOM 0 H LYS A 89 5.306 12.173 2.011 1.00 62.52 H new ATOM 0 HA LYS A 89 6.603 14.627 2.446 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.555 13.132 4.114 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.994 14.815 4.334 1.00 75.03 H new ATOM 0 HG2 LYS A 89 3.732 13.656 1.834 1.00 11.42 H new ATOM 0 HG3 LYS A 89 2.869 14.504 3.102 1.00 11.42 H new ATOM 0 HD2 LYS A 89 4.233 16.541 2.664 1.00 4.42 H new ATOM 0 HD3 LYS A 89 5.089 15.692 1.392 1.00 4.42 H new ATOM 0 HE2 LYS A 89 2.982 15.351 0.156 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.073 16.104 1.452 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.464 17.636 -0.349 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.264 18.168 1.051 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 4.145 17.439 -0.205 1.00 63.41 H new ATOM 1182 N THR A 90 7.119 12.160 4.591 1.00 22.15 N ATOM 1183 CA THR A 90 7.961 11.690 5.674 1.00 50.13 C ATOM 1184 C THR A 90 9.309 11.086 5.202 1.00 51.40 C ATOM 1185 O THR A 90 10.306 11.148 5.926 1.00 63.14 O ATOM 1186 CB THR A 90 7.206 10.681 6.569 1.00 74.30 C ATOM 1187 OG1 THR A 90 6.751 9.561 5.785 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.001 11.352 7.205 1.00 43.42 C ATOM 0 H THR A 90 6.459 11.467 4.237 1.00 22.15 H new ATOM 0 HA THR A 90 8.208 12.577 6.257 1.00 50.13 H new ATOM 0 HB THR A 90 7.889 10.332 7.344 1.00 74.30 H new ATOM 0 HG1 THR A 90 7.062 9.660 4.861 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.475 10.634 7.834 1.00 43.42 H new ATOM 0 HG22 THR A 90 6.332 12.193 7.814 1.00 43.42 H new ATOM 0 HG23 THR A 90 5.330 11.711 6.424 1.00 43.42 H new ATOM 1196 N ARG A 91 9.337 10.518 3.998 1.00 21.43 N ATOM 1197 CA ARG A 91 10.491 9.751 3.532 1.00 21.21 C ATOM 1198 C ARG A 91 10.870 10.098 2.096 1.00 1.34 C ATOM 1199 O ARG A 91 10.036 10.503 1.304 1.00 45.31 O ATOM 1200 CB ARG A 91 10.205 8.247 3.642 1.00 21.34 C ATOM 1201 CG ARG A 91 9.941 7.775 5.063 1.00 65.04 C ATOM 1202 CD ARG A 91 11.188 7.925 5.928 1.00 61.20 C ATOM 1203 NE ARG A 91 10.932 7.646 7.340 1.00 50.23 N ATOM 1204 CZ ARG A 91 11.846 7.742 8.316 1.00 41.12 C ATOM 1205 NH1 ARG A 91 13.103 8.090 8.027 1.00 13.11 N ATOM 1206 NH2 ARG A 91 11.502 7.501 9.576 1.00 52.04 N ATOM 0 H ARG A 91 8.572 10.575 3.326 1.00 21.43 H new ATOM 0 HA ARG A 91 11.334 10.015 4.171 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.342 8.005 3.022 1.00 21.34 H new ATOM 0 HB3 ARG A 91 11.053 7.695 3.237 1.00 21.34 H new ATOM 0 HG2 ARG A 91 9.123 8.351 5.495 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.625 6.732 5.051 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.962 7.250 5.563 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.576 8.939 5.827 1.00 61.20 H new ATOM 0 HE ARG A 91 9.989 7.357 7.602 1.00 50.23 H new ATOM 0 HH11 ARG A 91 13.369 8.284 7.062 1.00 13.11 H new ATOM 0 HH12 ARG A 91 13.796 8.162 8.772 1.00 13.11 H new ATOM 0 HH21 ARG A 91 10.542 7.243 9.802 1.00 52.04 H new ATOM 0 HH22 ARG A 91 12.198 7.574 10.318 1.00 52.04 H new ATOM 1220 N GLN A 92 12.141 9.937 1.787 1.00 44.42 N ATOM 1221 CA GLN A 92 12.678 10.209 0.453 1.00 55.54 C ATOM 1222 C GLN A 92 12.736 8.941 -0.395 1.00 43.51 C ATOM 1223 O GLN A 92 12.914 8.997 -1.621 1.00 32.21 O ATOM 1224 CB GLN A 92 14.099 10.745 0.575 1.00 43.42 C ATOM 1225 CG GLN A 92 14.217 12.113 1.206 1.00 61.33 C ATOM 1226 CD GLN A 92 15.662 12.536 1.349 1.00 13.41 C ATOM 1227 OE1 GLN A 92 16.327 12.213 2.334 1.00 44.53 O ATOM 1228 NE2 GLN A 92 16.164 13.240 0.364 1.00 73.15 N ATOM 0 H GLN A 92 12.841 9.612 2.453 1.00 44.42 H new ATOM 0 HA GLN A 92 12.019 10.935 -0.023 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.688 10.040 1.162 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.544 10.781 -0.420 1.00 43.42 H new ATOM 0 HG2 GLN A 92 13.682 12.842 0.598 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.741 12.105 2.186 1.00 61.33 H new ATOM 0 HE21 GLN A 92 15.580 13.488 -0.435 1.00 73.15 H new ATOM 0 HE22 GLN A 92 17.138 13.540 0.397 1.00 73.15 H new ATOM 1237 N VAL A 93 12.570 7.812 0.247 1.00 53.44 N ATOM 1238 CA VAL A 93 12.913 6.538 -0.363 1.00 23.32 C ATOM 1239 C VAL A 93 11.748 5.573 -0.363 1.00 3.11 C ATOM 1240 O VAL A 93 10.808 5.749 0.385 1.00 62.13 O ATOM 1241 CB VAL A 93 14.103 5.882 0.388 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.358 6.723 0.234 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.774 5.720 1.868 1.00 11.44 C ATOM 0 H VAL A 93 12.199 7.742 1.195 1.00 53.44 H new ATOM 0 HA VAL A 93 13.187 6.749 -1.397 1.00 23.32 H new ATOM 0 HB VAL A 93 14.279 4.899 -0.048 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.182 6.248 0.767 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.611 6.809 -0.823 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.183 7.716 0.647 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.618 5.259 2.380 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.575 6.698 2.306 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.893 5.087 1.978 1.00 11.44 H new ATOM 1253 N CYS A 94 11.826 4.559 -1.221 1.00 70.41 N ATOM 1254 CA CYS A 94 10.845 3.499 -1.289 1.00 31.45 C ATOM 1255 C CYS A 94 10.659 2.852 0.076 1.00 41.25 C ATOM 1256 O CYS A 94 11.632 2.631 0.799 1.00 50.20 O ATOM 1257 CB CYS A 94 11.319 2.409 -2.250 1.00 54.44 C ATOM 1258 SG CYS A 94 11.483 2.877 -3.999 1.00 71.52 S ATOM 0 H CYS A 94 12.585 4.456 -1.894 1.00 70.41 H new ATOM 0 HA CYS A 94 9.907 3.937 -1.630 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.286 2.046 -1.903 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.623 1.572 -2.185 1.00 54.44 H new ATOM 0 HG CYS A 94 12.431 2.178 -4.548 1.00 71.52 H new ATOM 1263 N PRO A 95 9.414 2.529 0.443 1.00 34.00 N ATOM 1264 CA PRO A 95 9.119 1.807 1.685 1.00 50.51 C ATOM 1265 C PRO A 95 9.779 0.439 1.661 1.00 1.03 C ATOM 1266 O PRO A 95 10.199 -0.098 2.684 1.00 22.23 O ATOM 1267 CB PRO A 95 7.603 1.622 1.633 1.00 30.25 C ATOM 1268 CG PRO A 95 7.114 2.659 0.688 1.00 70.43 C ATOM 1269 CD PRO A 95 8.196 2.836 -0.323 1.00 44.42 C ATOM 0 HA PRO A 95 9.472 2.331 2.573 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.340 0.621 1.289 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.157 1.747 2.620 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.184 2.347 0.213 1.00 70.43 H new ATOM 0 HG3 PRO A 95 6.909 3.595 1.208 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.071 2.162 -1.171 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.214 3.850 -0.722 1.00 44.42 H new ATOM 1277 N LEU A 96 9.869 -0.097 0.456 1.00 12.12 N ATOM 1278 CA LEU A 96 10.331 -1.438 0.236 1.00 74.25 C ATOM 1279 C LEU A 96 11.824 -1.416 -0.004 1.00 70.10 C ATOM 1280 O LEU A 96 12.599 -2.049 0.696 1.00 55.44 O ATOM 1281 CB LEU A 96 9.653 -1.992 -1.027 1.00 3.23 C ATOM 1282 CG LEU A 96 8.134 -1.857 -1.103 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.610 -2.457 -2.396 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.463 -2.490 0.093 1.00 13.45 C ATOM 0 H LEU A 96 9.619 0.399 -0.399 1.00 12.12 H new ATOM 0 HA LEU A 96 10.096 -2.055 1.103 1.00 74.25 H new ATOM 0 HB2 LEU A 96 10.083 -1.489 -1.893 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.906 -3.049 -1.114 1.00 3.23 H new ATOM 0 HG LEU A 96 7.892 -0.794 -1.091 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.526 -2.352 -2.433 1.00 33.53 H new ATOM 0 HD12 LEU A 96 8.054 -1.937 -3.245 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.874 -3.514 -2.440 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.382 -2.376 0.007 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.714 -3.550 0.132 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.808 -2.002 1.004 1.00 13.45 H new ATOM 1296 N ASP A 97 12.206 -0.651 -1.011 1.00 62.04 N ATOM 1297 CA ASP A 97 13.590 -0.616 -1.492 1.00 74.45 C ATOM 1298 C ASP A 97 14.525 0.094 -0.560 1.00 33.25 C ATOM 1299 O ASP A 97 15.681 -0.303 -0.429 1.00 42.30 O ATOM 1300 CB ASP A 97 13.693 0.027 -2.867 1.00 45.14 C ATOM 1301 CG ASP A 97 13.441 -0.902 -4.000 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.554 -2.126 -3.826 1.00 70.22 O ATOM 1303 OD2 ASP A 97 13.095 -0.406 -5.083 1.00 21.14 O ATOM 0 H ASP A 97 11.573 -0.035 -1.522 1.00 62.04 H new ATOM 0 HA ASP A 97 13.893 -1.662 -1.547 1.00 74.45 H new ATOM 0 HB2 ASP A 97 12.982 0.851 -2.924 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.688 0.457 -2.980 1.00 45.14 H new ATOM 1308 N ASN A 98 14.014 1.143 0.083 1.00 35.04 N ATOM 1309 CA ASN A 98 14.857 2.123 0.789 1.00 30.41 C ATOM 1310 C ASN A 98 15.807 2.803 -0.200 1.00 11.25 C ATOM 1311 O ASN A 98 16.921 3.205 0.141 1.00 72.21 O ATOM 1312 CB ASN A 98 15.631 1.496 1.958 1.00 11.31 C ATOM 1313 CG ASN A 98 14.751 1.169 3.152 1.00 50.22 C ATOM 1314 OD1 ASN A 98 13.560 0.875 3.014 1.00 4.53 O ATOM 1315 ND2 ASN A 98 15.326 1.225 4.335 1.00 24.22 N ATOM 0 H ASN A 98 13.015 1.342 0.133 1.00 35.04 H new ATOM 0 HA ASN A 98 14.198 2.874 1.224 1.00 30.41 H new ATOM 0 HB2 ASN A 98 16.119 0.584 1.614 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.419 2.181 2.272 1.00 11.31 H new ATOM 0 HD21 ASN A 98 14.785 1.022 5.175 1.00 24.22 H new ATOM 0 HD22 ASN A 98 16.313 1.472 4.411 1.00 24.22 H new ATOM 1322 N ARG A 99 15.317 2.959 -1.418 1.00 42.13 N ATOM 1323 CA ARG A 99 16.022 3.632 -2.500 1.00 44.02 C ATOM 1324 C ARG A 99 15.214 4.842 -2.839 1.00 52.14 C ATOM 1325 O ARG A 99 14.015 4.824 -2.624 1.00 11.41 O ATOM 1326 CB ARG A 99 16.077 2.726 -3.723 1.00 74.13 C ATOM 1327 CG ARG A 99 16.753 1.407 -3.463 1.00 21.34 C ATOM 1328 CD ARG A 99 18.229 1.554 -3.208 1.00 61.45 C ATOM 1329 NE ARG A 99 18.825 0.278 -2.814 1.00 34.35 N ATOM 1330 CZ ARG A 99 19.733 0.135 -1.854 1.00 2.50 C ATOM 1331 NH1 ARG A 99 20.194 1.195 -1.201 1.00 44.24 N ATOM 1332 NH2 ARG A 99 20.184 -1.071 -1.550 1.00 34.52 N ATOM 0 H ARG A 99 14.397 2.614 -1.690 1.00 42.13 H new ATOM 0 HA ARG A 99 17.040 3.886 -2.205 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.062 2.542 -4.075 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.603 3.243 -4.525 1.00 74.13 H new ATOM 0 HG2 ARG A 99 16.286 0.926 -2.604 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.599 0.749 -4.319 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.721 1.927 -4.106 1.00 61.45 H new ATOM 0 HD3 ARG A 99 18.394 2.293 -2.424 1.00 61.45 H new ATOM 0 HE ARG A 99 18.523 -0.560 -3.310 1.00 34.35 H new ATOM 0 HH11 ARG A 99 19.851 2.127 -1.435 1.00 44.24 H new ATOM 0 HH12 ARG A 99 20.891 1.078 -0.465 1.00 44.24 H new ATOM 0 HH21 ARG A 99 19.835 -1.888 -2.052 1.00 34.52 H new ATOM 0 HH22 ARG A 99 20.881 -1.184 -0.814 1.00 34.52 H new ATOM 1346 N GLU A 100 15.831 5.877 -3.354 1.00 51.15 N ATOM 1347 CA GLU A 100 15.104 7.120 -3.573 1.00 32.21 C ATOM 1348 C GLU A 100 13.947 6.921 -4.543 1.00 24.33 C ATOM 1349 O GLU A 100 14.138 6.473 -5.684 1.00 52.10 O ATOM 1350 CB GLU A 100 16.025 8.255 -4.034 1.00 23.43 C ATOM 1351 CG GLU A 100 15.289 9.577 -4.234 1.00 70.34 C ATOM 1352 CD GLU A 100 16.195 10.722 -4.604 1.00 0.12 C ATOM 1353 OE1 GLU A 100 17.018 10.569 -5.526 1.00 53.42 O ATOM 1354 OE2 GLU A 100 16.084 11.798 -3.975 1.00 73.04 O ATOM 0 H GLU A 100 16.814 5.894 -3.627 1.00 51.15 H new ATOM 0 HA GLU A 100 14.688 7.418 -2.610 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.817 8.394 -3.298 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.506 7.968 -4.969 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.539 9.451 -5.015 1.00 70.34 H new ATOM 0 HG3 GLU A 100 14.755 9.828 -3.317 1.00 70.34 H new ATOM 1361 N TRP A 101 12.751 7.254 -4.077 1.00 21.35 N ATOM 1362 CA TRP A 101 11.570 7.081 -4.863 1.00 64.20 C ATOM 1363 C TRP A 101 11.521 8.129 -5.966 1.00 25.11 C ATOM 1364 O TRP A 101 11.829 9.303 -5.734 1.00 43.01 O ATOM 1365 CB TRP A 101 10.308 7.174 -3.976 1.00 42.20 C ATOM 1366 CG TRP A 101 9.059 7.403 -4.768 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.520 8.607 -5.108 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.208 6.419 -5.328 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.394 8.427 -5.853 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.174 7.097 -6.004 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.219 5.034 -5.329 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.164 6.436 -6.672 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.212 4.373 -5.996 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.196 5.078 -6.662 1.00 2.41 C ATOM 0 H TRP A 101 12.588 7.647 -3.150 1.00 21.35 H new ATOM 0 HA TRP A 101 11.596 6.091 -5.318 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.205 6.254 -3.401 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.432 7.986 -3.259 1.00 42.20 H new ATOM 0 HD1 TRP A 101 8.927 9.567 -4.827 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.811 9.171 -6.235 1.00 62.51 H new ATOM 0 HE3 TRP A 101 8.998 4.486 -4.819 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.380 6.976 -7.182 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.203 3.293 -6.007 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.423 4.528 -7.178 1.00 2.41 H new ATOM 1385 N GLU A 102 11.147 7.707 -7.153 1.00 1.21 N ATOM 1386 CA GLU A 102 10.980 8.607 -8.268 1.00 54.12 C ATOM 1387 C GLU A 102 9.683 8.268 -8.982 1.00 24.24 C ATOM 1388 O GLU A 102 9.346 7.090 -9.125 1.00 1.34 O ATOM 1389 CB GLU A 102 12.169 8.482 -9.223 1.00 21.41 C ATOM 1390 CG GLU A 102 13.490 8.884 -8.589 1.00 2.43 C ATOM 1391 CD GLU A 102 14.663 8.768 -9.518 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.822 7.709 -10.165 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.451 9.735 -9.599 1.00 23.34 O ATOM 0 H GLU A 102 10.950 6.730 -7.371 1.00 1.21 H new ATOM 0 HA GLU A 102 10.937 9.636 -7.912 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.240 7.452 -9.572 1.00 21.41 H new ATOM 0 HB3 GLU A 102 11.990 9.104 -10.100 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.416 9.913 -8.237 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.668 8.260 -7.713 1.00 2.43 H new ATOM 1400 N PHE A 103 8.970 9.278 -9.443 1.00 51.42 N ATOM 1401 CA PHE A 103 7.688 9.061 -10.097 1.00 64.52 C ATOM 1402 C PHE A 103 7.891 8.825 -11.573 1.00 34.51 C ATOM 1403 O PHE A 103 8.446 9.672 -12.274 1.00 4.30 O ATOM 1404 CB PHE A 103 6.769 10.273 -9.948 1.00 2.43 C ATOM 1405 CG PHE A 103 6.230 10.534 -8.579 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.148 9.826 -8.107 1.00 63.52 C ATOM 1407 CD2 PHE A 103 6.786 11.510 -7.781 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.629 10.078 -6.854 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.275 11.777 -6.528 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.194 11.056 -6.063 1.00 75.34 C ATOM 0 H PHE A 103 9.254 10.256 -9.378 1.00 51.42 H new ATOM 0 HA PHE A 103 7.231 8.194 -9.621 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.315 11.158 -10.275 1.00 2.43 H new ATOM 0 HB3 PHE A 103 5.927 10.149 -10.629 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.699 9.063 -8.726 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.634 12.074 -8.142 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.783 9.511 -6.494 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.719 12.547 -5.914 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.791 11.257 -5.081 1.00 75.34 H new ATOM 1420 N GLN A 104 7.469 7.669 -12.036 1.00 33.25 N ATOM 1421 CA GLN A 104 7.489 7.371 -13.450 1.00 40.22 C ATOM 1422 C GLN A 104 6.340 8.117 -14.110 1.00 43.44 C ATOM 1423 O GLN A 104 6.495 8.744 -15.149 1.00 22.10 O ATOM 1424 CB GLN A 104 7.337 5.866 -13.679 1.00 72.32 C ATOM 1425 CG GLN A 104 7.515 5.435 -15.123 1.00 33.24 C ATOM 1426 CD GLN A 104 8.943 5.612 -15.604 1.00 32.32 C ATOM 1427 OE1 GLN A 104 9.790 4.743 -15.398 1.00 61.13 O ATOM 1428 NE2 GLN A 104 9.228 6.731 -16.236 1.00 13.42 N ATOM 0 H GLN A 104 7.106 6.917 -11.450 1.00 33.25 H new ATOM 0 HA GLN A 104 8.439 7.685 -13.882 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.066 5.341 -13.062 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.349 5.556 -13.338 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.226 4.389 -15.226 1.00 33.24 H new ATOM 0 HG3 GLN A 104 6.845 6.015 -15.758 1.00 33.24 H new ATOM 0 HE21 GLN A 104 8.501 7.430 -16.389 1.00 13.42 H new ATOM 0 HE22 GLN A 104 10.176 6.899 -16.572 1.00 13.42 H new