USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 42 LYS NZ :NH3+ 167:sc=-0.00489 (180deg=-0.281) USER MOD Single : A 44 LYS NZ :NH3+ 155:sc= -0.0728 (180deg=-0.459) USER MOD Single : A 45 GLN : amide:sc= -0.211 K(o=-0.21,f=-0.73) USER MOD Single : A 50 THR OG1 : rot -78:sc= 1.25! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.45) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 57 CYS SG : rot 108:sc= 0.135 USER MOD Single : A 62 HIS : no HD1:sc= -0.997 K(o=-1,f=-0.25) USER MOD Single : A 64 CYS SG : rot 160:sc= -2.88! USER MOD Single : A 65 ASN : amide:sc= -0.23 K(o=-0.23,f=-1.2) USER MOD Single : A 69 ASN : amide:sc= -0.25 X(o=-0.25,f=-0.35) USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 527 N ALA A 37 -5.296 -10.254 9.927 1.00 0.00 N ATOM 528 CA ALA A 37 -5.161 -9.789 11.297 1.00 0.00 C ATOM 529 C ALA A 37 -3.898 -8.933 11.417 1.00 0.00 C ATOM 530 O ALA A 37 -3.948 -7.815 11.927 1.00 0.00 O ATOM 531 CB ALA A 37 -5.144 -10.990 12.244 1.00 0.00 C ATOM 0 HA ALA A 37 -6.010 -9.166 11.577 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.043 -10.642 13.272 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.074 -11.548 12.140 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.303 -11.637 11.996 1.00 0.00 H new ATOM 537 N ASP A 38 -2.795 -9.492 10.940 1.00 0.00 N ATOM 538 CA ASP A 38 -1.522 -8.794 10.988 1.00 0.00 C ATOM 539 C ASP A 38 -1.710 -7.362 10.482 1.00 0.00 C ATOM 540 O ASP A 38 -1.501 -6.405 11.225 1.00 0.00 O ATOM 541 CB ASP A 38 -0.485 -9.478 10.096 1.00 0.00 C ATOM 542 CG ASP A 38 -0.234 -10.954 10.411 1.00 0.00 C ATOM 543 OD1 ASP A 38 -0.272 -11.292 11.613 1.00 0.00 O ATOM 544 OD2 ASP A 38 -0.009 -11.711 9.442 1.00 0.00 O ATOM 0 H ASP A 38 -2.757 -10.420 10.519 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.172 -8.803 12.020 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -0.808 -9.393 9.058 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.458 -8.938 10.181 1.00 0.00 H new ATOM 549 N PHE A 39 -2.104 -7.261 9.221 1.00 0.00 N ATOM 550 CA PHE A 39 -2.323 -5.963 8.607 1.00 0.00 C ATOM 551 C PHE A 39 -3.360 -5.154 9.389 1.00 0.00 C ATOM 552 O PHE A 39 -3.195 -3.951 9.585 1.00 0.00 O ATOM 553 CB PHE A 39 -2.853 -6.220 7.195 1.00 0.00 C ATOM 554 CG PHE A 39 -3.175 -4.946 6.410 1.00 0.00 C ATOM 555 CD1 PHE A 39 -2.172 -4.112 6.027 1.00 0.00 C ATOM 556 CD2 PHE A 39 -4.464 -4.649 6.095 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.470 -2.930 5.299 1.00 0.00 C ATOM 558 CE2 PHE A 39 -4.763 -3.467 5.367 1.00 0.00 C ATOM 559 CZ PHE A 39 -3.760 -2.633 4.984 1.00 0.00 C ATOM 0 H PHE A 39 -2.277 -8.057 8.608 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.393 -5.395 8.595 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.115 -6.799 6.641 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.753 -6.831 7.261 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -1.148 -4.349 6.277 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.261 -5.312 6.399 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -1.673 -2.267 4.995 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -5.787 -3.231 5.118 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.987 -1.734 4.430 1.00 0.00 H new ATOM 569 N GLU A 40 -4.405 -5.848 9.816 1.00 0.00 N ATOM 570 CA GLU A 40 -5.469 -5.209 10.572 1.00 0.00 C ATOM 571 C GLU A 40 -4.900 -4.536 11.823 1.00 0.00 C ATOM 572 O GLU A 40 -5.085 -3.337 12.026 1.00 0.00 O ATOM 573 CB GLU A 40 -6.561 -6.216 10.940 1.00 0.00 C ATOM 574 CG GLU A 40 -7.597 -6.334 9.821 1.00 0.00 C ATOM 575 CD GLU A 40 -8.509 -5.106 9.787 1.00 0.00 C ATOM 576 OE1 GLU A 40 -9.275 -4.941 10.761 1.00 0.00 O ATOM 577 OE2 GLU A 40 -8.420 -4.360 8.788 1.00 0.00 O ATOM 0 H GLU A 40 -4.538 -6.846 9.653 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.924 -4.442 9.945 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.113 -7.191 11.130 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.051 -5.906 11.863 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.091 -6.442 8.862 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.196 -7.233 9.968 1.00 0.00 H new ATOM 584 N GLU A 41 -4.219 -5.337 12.630 1.00 0.00 N ATOM 585 CA GLU A 41 -3.622 -4.834 13.855 1.00 0.00 C ATOM 586 C GLU A 41 -2.672 -3.675 13.546 1.00 0.00 C ATOM 587 O GLU A 41 -2.569 -2.728 14.323 1.00 0.00 O ATOM 588 CB GLU A 41 -2.898 -5.950 14.611 1.00 0.00 C ATOM 589 CG GLU A 41 -3.588 -6.245 15.945 1.00 0.00 C ATOM 590 CD GLU A 41 -2.569 -6.653 17.010 1.00 0.00 C ATOM 591 OE1 GLU A 41 -1.770 -5.773 17.398 1.00 0.00 O ATOM 592 OE2 GLU A 41 -2.612 -7.835 17.414 1.00 0.00 O ATOM 0 H GLU A 41 -4.068 -6.331 12.459 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.419 -4.463 14.499 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.877 -6.853 14.001 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.862 -5.661 14.789 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.135 -5.363 16.279 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.319 -7.042 15.812 1.00 0.00 H new ATOM 599 N LYS A 42 -2.001 -3.789 12.408 1.00 0.00 N ATOM 600 CA LYS A 42 -1.063 -2.763 11.987 1.00 0.00 C ATOM 601 C LYS A 42 -1.823 -1.463 11.719 1.00 0.00 C ATOM 602 O LYS A 42 -1.477 -0.415 12.262 1.00 0.00 O ATOM 603 CB LYS A 42 -0.237 -3.250 10.794 1.00 0.00 C ATOM 604 CG LYS A 42 0.931 -4.123 11.256 1.00 0.00 C ATOM 605 CD LYS A 42 2.061 -4.119 10.224 1.00 0.00 C ATOM 606 CE LYS A 42 3.225 -5.000 10.681 1.00 0.00 C ATOM 607 NZ LYS A 42 4.518 -4.391 10.299 1.00 0.00 N ATOM 0 H LYS A 42 -2.089 -4.576 11.765 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.344 -2.555 12.780 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.873 -3.817 10.114 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.143 -2.394 10.236 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.306 -3.758 12.212 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.585 -5.144 11.418 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.684 -4.477 9.266 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.412 -3.099 10.068 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.185 -5.134 11.762 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.137 -5.990 10.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.291 -4.875 10.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.657 -4.486 9.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.517 -3.383 10.557 1.00 0.00 H new ATOM 621 N VAL A 43 -2.843 -1.573 10.881 1.00 0.00 N ATOM 622 CA VAL A 43 -3.654 -0.418 10.534 1.00 0.00 C ATOM 623 C VAL A 43 -3.937 0.399 11.797 1.00 0.00 C ATOM 624 O VAL A 43 -3.602 1.581 11.864 1.00 0.00 O ATOM 625 CB VAL A 43 -4.928 -0.870 9.817 1.00 0.00 C ATOM 626 CG1 VAL A 43 -5.925 0.284 9.690 1.00 0.00 C ATOM 627 CG2 VAL A 43 -4.603 -1.467 8.446 1.00 0.00 C ATOM 0 H VAL A 43 -3.127 -2.444 10.432 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.119 0.230 9.840 1.00 0.00 H new ATOM 0 HB VAL A 43 -5.393 -1.650 10.420 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.821 -0.064 9.177 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.193 0.645 10.683 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.472 1.095 9.119 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.526 -1.780 7.958 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.104 -0.718 7.832 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.948 -2.329 8.571 1.00 0.00 H new ATOM 637 N LYS A 44 -4.550 -0.263 12.767 1.00 0.00 N ATOM 638 CA LYS A 44 -4.882 0.386 14.023 1.00 0.00 C ATOM 639 C LYS A 44 -3.628 1.052 14.595 1.00 0.00 C ATOM 640 O LYS A 44 -3.662 2.218 14.983 1.00 0.00 O ATOM 641 CB LYS A 44 -5.542 -0.606 14.982 1.00 0.00 C ATOM 642 CG LYS A 44 -7.004 -0.848 14.599 1.00 0.00 C ATOM 643 CD LYS A 44 -7.593 -2.015 15.394 1.00 0.00 C ATOM 644 CE LYS A 44 -8.175 -1.534 16.724 1.00 0.00 C ATOM 645 NZ LYS A 44 -9.389 -0.719 16.494 1.00 0.00 N ATOM 0 H LYS A 44 -4.826 -1.243 12.708 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.617 1.174 13.861 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.997 -1.550 14.967 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.488 -0.223 16.001 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.587 0.054 14.785 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -7.074 -1.058 13.532 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.372 -2.503 14.808 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.820 -2.760 15.580 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.419 -2.391 17.352 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.431 -0.946 17.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.996 -0.754 17.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.115 0.266 16.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.910 -1.096 15.677 1.00 0.00 H new ATOM 659 N GLN A 45 -2.551 0.281 14.628 1.00 0.00 N ATOM 660 CA GLN A 45 -1.288 0.781 15.145 1.00 0.00 C ATOM 661 C GLN A 45 -0.947 2.126 14.502 1.00 0.00 C ATOM 662 O GLN A 45 -0.469 3.037 15.177 1.00 0.00 O ATOM 663 CB GLN A 45 -0.165 -0.234 14.924 1.00 0.00 C ATOM 664 CG GLN A 45 0.189 -0.954 16.226 1.00 0.00 C ATOM 665 CD GLN A 45 1.558 -0.508 16.745 1.00 0.00 C ATOM 666 OE1 GLN A 45 1.689 0.461 17.473 1.00 0.00 O ATOM 667 NE2 GLN A 45 2.567 -1.269 16.329 1.00 0.00 N ATOM 0 H GLN A 45 -2.527 -0.686 14.305 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.391 0.930 16.220 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.471 -0.963 14.173 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.717 0.274 14.534 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.573 -0.749 16.978 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.192 -2.031 16.061 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.387 -2.067 15.720 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.521 -1.055 16.620 1.00 0.00 H new ATOM 676 N LEU A 46 -1.205 2.209 13.205 1.00 0.00 N ATOM 677 CA LEU A 46 -0.931 3.428 12.464 1.00 0.00 C ATOM 678 C LEU A 46 -1.812 4.557 13.003 1.00 0.00 C ATOM 679 O LEU A 46 -1.338 5.672 13.214 1.00 0.00 O ATOM 680 CB LEU A 46 -1.090 3.188 10.961 1.00 0.00 C ATOM 681 CG LEU A 46 0.162 2.711 10.222 1.00 0.00 C ATOM 682 CD1 LEU A 46 -0.167 2.326 8.778 1.00 0.00 C ATOM 683 CD2 LEU A 46 1.276 3.757 10.297 1.00 0.00 C ATOM 0 H LEU A 46 -1.601 1.451 12.648 1.00 0.00 H new ATOM 0 HA LEU A 46 0.105 3.736 12.607 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.879 2.450 10.812 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -1.429 4.115 10.499 1.00 0.00 H new ATOM 0 HG LEU A 46 0.530 1.813 10.719 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.740 1.991 8.275 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.902 1.522 8.774 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.573 3.191 8.254 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.154 3.392 9.764 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.934 4.686 9.841 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.535 3.939 11.340 1.00 0.00 H new ATOM 695 N ILE A 47 -3.078 4.228 13.211 1.00 0.00 N ATOM 696 CA ILE A 47 -4.029 5.200 13.722 1.00 0.00 C ATOM 697 C ILE A 47 -3.585 5.661 15.112 1.00 0.00 C ATOM 698 O ILE A 47 -3.364 6.850 15.334 1.00 0.00 O ATOM 699 CB ILE A 47 -5.449 4.630 13.688 1.00 0.00 C ATOM 700 CG1 ILE A 47 -6.078 4.807 12.305 1.00 0.00 C ATOM 701 CG2 ILE A 47 -6.312 5.242 14.793 1.00 0.00 C ATOM 702 CD1 ILE A 47 -7.406 4.054 12.205 1.00 0.00 C ATOM 0 H ILE A 47 -3.467 3.302 13.035 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.049 6.084 13.084 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.392 3.559 13.881 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.241 5.867 12.109 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.392 4.444 11.540 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.316 4.820 14.746 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -5.870 5.021 15.764 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.366 6.322 14.656 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.831 4.197 11.212 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -7.236 2.991 12.377 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -8.099 4.437 12.955 1.00 0.00 H new ATOM 714 N ASP A 48 -3.468 4.695 16.011 1.00 0.00 N ATOM 715 CA ASP A 48 -3.054 4.987 17.373 1.00 0.00 C ATOM 716 C ASP A 48 -1.745 5.779 17.345 1.00 0.00 C ATOM 717 O ASP A 48 -1.578 6.735 18.101 1.00 0.00 O ATOM 718 CB ASP A 48 -2.809 3.699 18.162 1.00 0.00 C ATOM 719 CG ASP A 48 -3.824 3.418 19.273 1.00 0.00 C ATOM 720 OD1 ASP A 48 -4.981 3.863 19.110 1.00 0.00 O ATOM 721 OD2 ASP A 48 -3.419 2.766 20.259 1.00 0.00 O ATOM 0 H ASP A 48 -3.653 3.710 15.823 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.849 5.558 17.852 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.812 2.859 17.467 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.813 3.745 18.603 1.00 0.00 H new ATOM 726 N ILE A 49 -0.851 5.353 16.465 1.00 0.00 N ATOM 727 CA ILE A 49 0.437 6.011 16.329 1.00 0.00 C ATOM 728 C ILE A 49 0.224 7.443 15.833 1.00 0.00 C ATOM 729 O ILE A 49 0.437 8.399 16.577 1.00 0.00 O ATOM 730 CB ILE A 49 1.369 5.185 15.440 1.00 0.00 C ATOM 731 CG1 ILE A 49 1.823 3.911 16.156 1.00 0.00 C ATOM 732 CG2 ILE A 49 2.554 6.025 14.959 1.00 0.00 C ATOM 733 CD1 ILE A 49 2.167 2.810 15.150 1.00 0.00 C ATOM 0 H ILE A 49 -0.993 4.560 15.839 1.00 0.00 H new ATOM 0 HA ILE A 49 0.934 6.079 17.297 1.00 0.00 H new ATOM 0 HB ILE A 49 0.812 4.876 14.555 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.694 4.128 16.775 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.035 3.565 16.824 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.201 5.414 14.329 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.188 6.876 14.385 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.119 6.384 15.819 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.487 1.916 15.685 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.288 2.579 14.549 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.972 3.151 14.499 1.00 0.00 H new ATOM 745 N THR A 50 -0.195 7.545 14.581 1.00 0.00 N ATOM 746 CA THR A 50 -0.440 8.844 13.977 1.00 0.00 C ATOM 747 C THR A 50 -1.864 9.313 14.280 1.00 0.00 C ATOM 748 O THR A 50 -2.061 10.260 15.040 1.00 0.00 O ATOM 749 CB THR A 50 -0.142 8.733 12.480 1.00 0.00 C ATOM 750 OG1 THR A 50 -1.183 7.899 11.980 1.00 0.00 O ATOM 751 CG2 THR A 50 1.138 7.944 12.195 1.00 0.00 C ATOM 0 H THR A 50 -0.371 6.749 13.968 1.00 0.00 H new ATOM 0 HA THR A 50 0.216 9.606 14.398 1.00 0.00 H new ATOM 0 HB THR A 50 -0.055 9.732 12.052 1.00 0.00 H new ATOM 0 HG1 THR A 50 -0.987 6.964 12.199 1.00 0.00 H new ATOM 0 HG21 THR A 50 1.303 7.895 11.119 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.985 8.440 12.670 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.039 6.934 12.593 1.00 0.00 H new ATOM 759 N GLY A 51 -2.820 8.628 13.670 1.00 0.00 N ATOM 760 CA GLY A 51 -4.221 8.963 13.865 1.00 0.00 C ATOM 761 C GLY A 51 -4.833 9.529 12.582 1.00 0.00 C ATOM 762 O GLY A 51 -5.821 10.260 12.631 1.00 0.00 O ATOM 0 H GLY A 51 -2.653 7.843 13.041 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.772 8.074 14.174 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.316 9.692 14.670 1.00 0.00 H new ATOM 766 N LYS A 52 -4.221 9.169 11.463 1.00 0.00 N ATOM 767 CA LYS A 52 -4.693 9.632 10.169 1.00 0.00 C ATOM 768 C LYS A 52 -5.912 8.806 9.751 1.00 0.00 C ATOM 769 O LYS A 52 -6.202 7.773 10.352 1.00 0.00 O ATOM 770 CB LYS A 52 -3.556 9.612 9.145 1.00 0.00 C ATOM 771 CG LYS A 52 -2.385 10.479 9.611 1.00 0.00 C ATOM 772 CD LYS A 52 -2.737 11.966 9.530 1.00 0.00 C ATOM 773 CE LYS A 52 -1.487 12.812 9.276 1.00 0.00 C ATOM 774 NZ LYS A 52 -1.808 13.959 8.398 1.00 0.00 N ATOM 0 H LYS A 52 -3.402 8.562 11.426 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.017 10.671 10.231 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.217 8.587 8.993 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -3.921 9.973 8.184 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.121 10.219 10.636 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.509 10.275 8.995 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.460 12.129 8.731 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.212 12.282 10.459 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.086 13.172 10.223 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.713 12.199 8.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.949 14.523 8.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.170 13.609 7.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.531 14.553 8.853 1.00 0.00 H new ATOM 788 N ASN A 53 -6.592 9.294 8.724 1.00 0.00 N ATOM 789 CA ASN A 53 -7.773 8.614 8.218 1.00 0.00 C ATOM 790 C ASN A 53 -7.458 7.129 8.026 1.00 0.00 C ATOM 791 O ASN A 53 -6.574 6.774 7.247 1.00 0.00 O ATOM 792 CB ASN A 53 -8.200 9.185 6.865 1.00 0.00 C ATOM 793 CG ASN A 53 -8.353 10.706 6.935 1.00 0.00 C ATOM 794 OD1 ASN A 53 -7.429 11.461 6.682 1.00 0.00 O ATOM 795 ND2 ASN A 53 -9.568 11.111 7.293 1.00 0.00 N ATOM 0 H ASN A 53 -6.348 10.152 8.229 1.00 0.00 H new ATOM 0 HA ASN A 53 -8.578 8.755 8.939 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -7.461 8.925 6.107 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -9.144 8.735 6.558 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -9.771 12.108 7.370 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -10.297 10.425 7.491 1.00 0.00 H new ATOM 802 N GLN A 54 -8.198 6.302 8.749 1.00 0.00 N ATOM 803 CA GLN A 54 -8.009 4.863 8.668 1.00 0.00 C ATOM 804 C GLN A 54 -7.726 4.446 7.224 1.00 0.00 C ATOM 805 O GLN A 54 -6.709 3.813 6.944 1.00 0.00 O ATOM 806 CB GLN A 54 -9.223 4.118 9.227 1.00 0.00 C ATOM 807 CG GLN A 54 -8.894 2.646 9.479 1.00 0.00 C ATOM 808 CD GLN A 54 -10.091 1.914 10.091 1.00 0.00 C ATOM 809 OE1 GLN A 54 -11.038 2.513 10.572 1.00 0.00 O ATOM 810 NE2 GLN A 54 -9.995 0.588 10.046 1.00 0.00 N ATOM 0 H GLN A 54 -8.930 6.600 9.394 1.00 0.00 H new ATOM 0 HA GLN A 54 -7.147 4.594 9.279 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -9.545 4.587 10.157 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -10.055 4.194 8.527 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -8.611 2.167 8.542 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -8.036 2.570 10.147 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -9.174 0.150 9.629 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.743 0.009 10.429 1.00 0.00 H new ATOM 819 N ASP A 55 -8.645 4.816 6.344 1.00 0.00 N ATOM 820 CA ASP A 55 -8.507 4.488 4.935 1.00 0.00 C ATOM 821 C ASP A 55 -7.086 4.818 4.475 1.00 0.00 C ATOM 822 O ASP A 55 -6.425 3.993 3.847 1.00 0.00 O ATOM 823 CB ASP A 55 -9.482 5.302 4.082 1.00 0.00 C ATOM 824 CG ASP A 55 -10.928 5.307 4.579 1.00 0.00 C ATOM 825 OD1 ASP A 55 -11.248 4.425 5.404 1.00 0.00 O ATOM 826 OD2 ASP A 55 -11.682 6.194 4.123 1.00 0.00 O ATOM 0 H ASP A 55 -9.488 5.340 6.579 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.722 3.426 4.814 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.127 6.331 4.034 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.465 4.911 3.065 1.00 0.00 H new ATOM 831 N GLU A 56 -6.657 6.027 4.807 1.00 0.00 N ATOM 832 CA GLU A 56 -5.326 6.477 4.436 1.00 0.00 C ATOM 833 C GLU A 56 -4.267 5.549 5.034 1.00 0.00 C ATOM 834 O GLU A 56 -3.356 5.108 4.334 1.00 0.00 O ATOM 835 CB GLU A 56 -5.096 7.925 4.871 1.00 0.00 C ATOM 836 CG GLU A 56 -5.930 8.891 4.027 1.00 0.00 C ATOM 837 CD GLU A 56 -5.102 9.469 2.877 1.00 0.00 C ATOM 838 OE1 GLU A 56 -4.951 8.747 1.868 1.00 0.00 O ATOM 839 OE2 GLU A 56 -4.640 10.620 3.034 1.00 0.00 O ATOM 0 H GLU A 56 -7.208 6.709 5.329 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.240 6.441 3.350 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.357 8.038 5.923 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.039 8.173 4.776 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -6.801 8.372 3.628 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -6.302 9.701 4.655 1.00 0.00 H new ATOM 846 N CYS A 57 -4.420 5.281 6.322 1.00 0.00 N ATOM 847 CA CYS A 57 -3.488 4.413 7.022 1.00 0.00 C ATOM 848 C CYS A 57 -3.453 3.064 6.302 1.00 0.00 C ATOM 849 O CYS A 57 -2.385 2.590 5.917 1.00 0.00 O ATOM 850 CB CYS A 57 -3.857 4.262 8.500 1.00 0.00 C ATOM 851 SG CYS A 57 -3.977 5.909 9.287 1.00 0.00 S ATOM 0 H CYS A 57 -5.176 5.650 6.900 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.493 4.857 7.007 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.806 3.735 8.594 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.106 3.660 9.011 1.00 0.00 H new ATOM 0 HG CYS A 57 -5.225 6.189 9.520 1.00 0.00 H new ATOM 857 N VAL A 58 -4.633 2.485 6.140 1.00 0.00 N ATOM 858 CA VAL A 58 -4.751 1.200 5.473 1.00 0.00 C ATOM 859 C VAL A 58 -4.053 1.270 4.113 1.00 0.00 C ATOM 860 O VAL A 58 -3.509 0.275 3.638 1.00 0.00 O ATOM 861 CB VAL A 58 -6.223 0.797 5.368 1.00 0.00 C ATOM 862 CG1 VAL A 58 -6.384 -0.485 4.549 1.00 0.00 C ATOM 863 CG2 VAL A 58 -6.849 0.644 6.756 1.00 0.00 C ATOM 0 H VAL A 58 -5.516 2.882 6.459 1.00 0.00 H new ATOM 0 HA VAL A 58 -4.255 0.422 6.054 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.753 1.595 4.847 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -7.440 -0.749 4.490 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.993 -0.326 3.544 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.834 -1.295 5.029 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -7.896 0.357 6.654 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -6.315 -0.125 7.313 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -6.783 1.591 7.291 1.00 0.00 H new ATOM 873 N ILE A 59 -4.091 2.457 3.525 1.00 0.00 N ATOM 874 CA ILE A 59 -3.468 2.671 2.230 1.00 0.00 C ATOM 875 C ILE A 59 -1.955 2.805 2.412 1.00 0.00 C ATOM 876 O ILE A 59 -1.198 1.919 2.019 1.00 0.00 O ATOM 877 CB ILE A 59 -4.110 3.863 1.517 1.00 0.00 C ATOM 878 CG1 ILE A 59 -5.582 3.587 1.204 1.00 0.00 C ATOM 879 CG2 ILE A 59 -3.319 4.244 0.264 1.00 0.00 C ATOM 880 CD1 ILE A 59 -6.384 4.889 1.142 1.00 0.00 C ATOM 0 H ILE A 59 -4.544 3.280 3.922 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.636 1.812 1.580 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.079 4.720 2.190 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.663 3.061 0.253 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -6.003 2.933 1.967 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -3.797 5.094 -0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -2.300 4.512 0.544 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.295 3.398 -0.423 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.427 4.664 0.918 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -6.322 5.401 2.102 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.976 5.531 0.361 1.00 0.00 H new ATOM 892 N ALA A 60 -1.560 3.921 3.007 1.00 0.00 N ATOM 893 CA ALA A 60 -0.150 4.182 3.246 1.00 0.00 C ATOM 894 C ALA A 60 0.537 2.888 3.686 1.00 0.00 C ATOM 895 O ALA A 60 1.600 2.541 3.174 1.00 0.00 O ATOM 896 CB ALA A 60 -0.007 5.300 4.281 1.00 0.00 C ATOM 0 H ALA A 60 -2.191 4.654 3.331 1.00 0.00 H new ATOM 0 HA ALA A 60 0.339 4.519 2.332 1.00 0.00 H new ATOM 0 HB1 ALA A 60 1.050 5.496 4.461 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.486 6.205 3.907 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.483 4.996 5.213 1.00 0.00 H new ATOM 902 N LEU A 61 -0.099 2.209 4.629 1.00 0.00 N ATOM 903 CA LEU A 61 0.438 0.961 5.144 1.00 0.00 C ATOM 904 C LEU A 61 0.866 0.074 3.973 1.00 0.00 C ATOM 905 O LEU A 61 2.053 -0.197 3.797 1.00 0.00 O ATOM 906 CB LEU A 61 -0.566 0.294 6.086 1.00 0.00 C ATOM 907 CG LEU A 61 -0.066 -0.946 6.830 1.00 0.00 C ATOM 908 CD1 LEU A 61 1.391 -0.776 7.263 1.00 0.00 C ATOM 909 CD2 LEU A 61 -0.979 -1.282 8.011 1.00 0.00 C ATOM 0 H LEU A 61 -0.981 2.500 5.050 1.00 0.00 H new ATOM 0 HA LEU A 61 1.328 1.148 5.745 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.887 1.030 6.823 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.447 0.016 5.508 1.00 0.00 H new ATOM 0 HG LEU A 61 -0.101 -1.793 6.144 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.721 -1.672 7.789 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.016 -0.621 6.384 1.00 0.00 H new ATOM 0 HD13 LEU A 61 1.476 0.086 7.925 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.601 -2.167 8.523 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.999 -0.442 8.706 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.988 -1.476 7.647 1.00 0.00 H new ATOM 921 N HIS A 62 -0.124 -0.354 3.204 1.00 0.00 N ATOM 922 CA HIS A 62 0.135 -1.205 2.055 1.00 0.00 C ATOM 923 C HIS A 62 1.002 -0.452 1.044 1.00 0.00 C ATOM 924 O HIS A 62 2.039 -0.955 0.614 1.00 0.00 O ATOM 925 CB HIS A 62 -1.175 -1.714 1.450 1.00 0.00 C ATOM 926 CG HIS A 62 -1.043 -2.212 0.030 1.00 0.00 C ATOM 927 ND1 HIS A 62 -1.147 -3.550 -0.308 1.00 0.00 N ATOM 928 CD2 HIS A 62 -0.815 -1.537 -1.133 1.00 0.00 C ATOM 929 CE1 HIS A 62 -0.987 -3.664 -1.618 1.00 0.00 C ATOM 930 NE2 HIS A 62 -0.781 -2.416 -2.128 1.00 0.00 N ATOM 0 H HIS A 62 -1.107 -0.127 3.354 1.00 0.00 H new ATOM 0 HA HIS A 62 0.690 -2.089 2.370 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -1.562 -2.521 2.073 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -1.911 -0.911 1.476 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.684 -0.469 -1.229 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -1.015 -4.584 -2.183 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -0.626 -2.194 -3.112 1.00 0.00 H new ATOM 938 N ASP A 63 0.545 0.741 0.693 1.00 0.00 N ATOM 939 CA ASP A 63 1.266 1.569 -0.259 1.00 0.00 C ATOM 940 C ASP A 63 2.767 1.464 0.015 1.00 0.00 C ATOM 941 O ASP A 63 3.561 1.298 -0.910 1.00 0.00 O ATOM 942 CB ASP A 63 0.863 3.039 -0.128 1.00 0.00 C ATOM 943 CG ASP A 63 0.651 3.772 -1.455 1.00 0.00 C ATOM 944 OD1 ASP A 63 1.675 4.090 -2.097 1.00 0.00 O ATOM 945 OD2 ASP A 63 -0.530 3.997 -1.796 1.00 0.00 O ATOM 0 H ASP A 63 -0.316 1.154 1.051 1.00 0.00 H new ATOM 0 HA ASP A 63 1.024 1.217 -1.262 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.057 3.098 0.453 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.632 3.562 0.440 1.00 0.00 H new ATOM 950 N CYS A 64 3.112 1.566 1.290 1.00 0.00 N ATOM 951 CA CYS A 64 4.504 1.485 1.698 1.00 0.00 C ATOM 952 C CYS A 64 4.972 0.038 1.524 1.00 0.00 C ATOM 953 O CYS A 64 5.769 -0.257 0.635 1.00 0.00 O ATOM 954 CB CYS A 64 4.704 1.980 3.132 1.00 0.00 C ATOM 955 SG CYS A 64 5.943 3.327 3.162 1.00 0.00 S ATOM 0 H CYS A 64 2.451 1.704 2.055 1.00 0.00 H new ATOM 0 HA CYS A 64 5.108 2.140 1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.757 2.336 3.538 1.00 0.00 H new ATOM 0 HB3 CYS A 64 5.033 1.157 3.767 1.00 0.00 H new ATOM 0 HG CYS A 64 5.808 4.016 4.256 1.00 0.00 H new ATOM 961 N ASN A 65 4.458 -0.824 2.388 1.00 0.00 N ATOM 962 CA ASN A 65 4.814 -2.232 2.341 1.00 0.00 C ATOM 963 C ASN A 65 4.137 -2.964 3.502 1.00 0.00 C ATOM 964 O ASN A 65 4.732 -3.849 4.114 1.00 0.00 O ATOM 965 CB ASN A 65 6.325 -2.424 2.479 1.00 0.00 C ATOM 966 CG ASN A 65 6.746 -3.819 2.012 1.00 0.00 C ATOM 967 OD1 ASN A 65 6.189 -4.387 1.087 1.00 0.00 O ATOM 968 ND2 ASN A 65 7.758 -4.338 2.703 1.00 0.00 N ATOM 0 H ASN A 65 3.798 -0.575 3.125 1.00 0.00 H new ATOM 0 HA ASN A 65 4.486 -2.630 1.381 1.00 0.00 H new ATOM 0 HB2 ASN A 65 6.846 -1.668 1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 65 6.620 -2.280 3.518 1.00 0.00 H new ATOM 0 HD21 ASN A 65 8.113 -5.265 2.469 1.00 0.00 H new ATOM 0 HD22 ASN A 65 8.179 -3.808 3.466 1.00 0.00 H new ATOM 975 N GLY A 66 2.901 -2.567 3.770 1.00 0.00 N ATOM 976 CA GLY A 66 2.137 -3.173 4.847 1.00 0.00 C ATOM 977 C GLY A 66 2.855 -3.011 6.188 1.00 0.00 C ATOM 978 O GLY A 66 2.516 -3.680 7.163 1.00 0.00 O ATOM 0 H GLY A 66 2.410 -1.833 3.260 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.150 -2.713 4.901 1.00 0.00 H new ATOM 0 HA3 GLY A 66 1.984 -4.232 4.638 1.00 0.00 H new ATOM 982 N ASP A 67 3.835 -2.119 6.194 1.00 0.00 N ATOM 983 CA ASP A 67 4.604 -1.860 7.400 1.00 0.00 C ATOM 984 C ASP A 67 4.071 -0.597 8.078 1.00 0.00 C ATOM 985 O ASP A 67 3.719 0.372 7.406 1.00 0.00 O ATOM 986 CB ASP A 67 6.081 -1.634 7.072 1.00 0.00 C ATOM 987 CG ASP A 67 7.036 -2.696 7.622 1.00 0.00 C ATOM 988 OD1 ASP A 67 6.688 -3.284 8.669 1.00 0.00 O ATOM 989 OD2 ASP A 67 8.091 -2.895 6.983 1.00 0.00 O ATOM 0 H ASP A 67 4.114 -1.567 5.383 1.00 0.00 H new ATOM 0 HA ASP A 67 4.508 -2.726 8.054 1.00 0.00 H new ATOM 0 HB2 ASP A 67 6.195 -1.591 5.989 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.380 -0.661 7.463 1.00 0.00 H new ATOM 994 N VAL A 68 4.027 -0.648 9.401 1.00 0.00 N ATOM 995 CA VAL A 68 3.542 0.480 10.178 1.00 0.00 C ATOM 996 C VAL A 68 4.597 1.588 10.172 1.00 0.00 C ATOM 997 O VAL A 68 4.273 2.757 9.968 1.00 0.00 O ATOM 998 CB VAL A 68 3.166 0.021 11.589 1.00 0.00 C ATOM 999 CG1 VAL A 68 3.233 1.185 12.580 1.00 0.00 C ATOM 1000 CG2 VAL A 68 1.782 -0.631 11.602 1.00 0.00 C ATOM 0 H VAL A 68 4.319 -1.453 9.955 1.00 0.00 H new ATOM 0 HA VAL A 68 2.636 0.890 9.732 1.00 0.00 H new ATOM 0 HB VAL A 68 3.893 -0.728 11.903 1.00 0.00 H new ATOM 0 HG11 VAL A 68 2.961 0.832 13.575 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.246 1.587 12.602 1.00 0.00 H new ATOM 0 HG13 VAL A 68 2.539 1.967 12.270 1.00 0.00 H new ATOM 0 HG21 VAL A 68 1.539 -0.948 12.616 1.00 0.00 H new ATOM 0 HG22 VAL A 68 1.038 0.088 11.258 1.00 0.00 H new ATOM 0 HG23 VAL A 68 1.782 -1.498 10.941 1.00 0.00 H new ATOM 1010 N ASN A 69 5.838 1.182 10.398 1.00 0.00 N ATOM 1011 CA ASN A 69 6.942 2.127 10.421 1.00 0.00 C ATOM 1012 C ASN A 69 7.060 2.800 9.053 1.00 0.00 C ATOM 1013 O ASN A 69 6.914 4.016 8.941 1.00 0.00 O ATOM 1014 CB ASN A 69 8.266 1.419 10.716 1.00 0.00 C ATOM 1015 CG ASN A 69 8.087 0.348 11.794 1.00 0.00 C ATOM 1016 OD1 ASN A 69 7.970 -0.835 11.517 1.00 0.00 O ATOM 1017 ND2 ASN A 69 8.073 0.826 13.034 1.00 0.00 N ATOM 0 H ASN A 69 6.103 0.212 10.567 1.00 0.00 H new ATOM 0 HA ASN A 69 6.743 2.860 11.203 1.00 0.00 H new ATOM 0 HB2 ASN A 69 8.649 0.961 9.804 1.00 0.00 H new ATOM 0 HB3 ASN A 69 9.008 2.148 11.042 1.00 0.00 H new ATOM 0 HD21 ASN A 69 7.959 0.191 13.824 1.00 0.00 H new ATOM 0 HD22 ASN A 69 8.176 1.828 13.196 1.00 0.00 H new ATOM 1024 N ARG A 70 7.323 1.980 8.046 1.00 0.00 N ATOM 1025 CA ARG A 70 7.463 2.481 6.689 1.00 0.00 C ATOM 1026 C ARG A 70 6.329 3.457 6.365 1.00 0.00 C ATOM 1027 O ARG A 70 6.545 4.461 5.688 1.00 0.00 O ATOM 1028 CB ARG A 70 7.446 1.336 5.675 1.00 0.00 C ATOM 1029 CG ARG A 70 8.727 0.504 5.766 1.00 0.00 C ATOM 1030 CD ARG A 70 9.668 0.816 4.600 1.00 0.00 C ATOM 1031 NE ARG A 70 10.739 -0.202 4.528 1.00 0.00 N ATOM 1032 CZ ARG A 70 11.756 -0.163 3.655 1.00 0.00 C ATOM 1033 NH1 ARG A 70 11.845 0.844 2.776 1.00 0.00 N ATOM 1034 NH2 ARG A 70 12.682 -1.130 3.662 1.00 0.00 N ATOM 0 H ARG A 70 7.443 0.972 8.143 1.00 0.00 H new ATOM 0 HA ARG A 70 8.421 2.996 6.622 1.00 0.00 H new ATOM 0 HB2 ARG A 70 6.580 0.699 5.855 1.00 0.00 H new ATOM 0 HB3 ARG A 70 7.341 1.739 4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 70 9.232 0.709 6.710 1.00 0.00 H new ATOM 0 HG3 ARG A 70 8.477 -0.557 5.762 1.00 0.00 H new ATOM 0 HD2 ARG A 70 9.108 0.834 3.665 1.00 0.00 H new ATOM 0 HD3 ARG A 70 10.104 1.806 4.729 1.00 0.00 H new ATOM 0 HE ARG A 70 10.701 -0.983 5.184 1.00 0.00 H new ATOM 0 HH11 ARG A 70 11.139 1.581 2.771 1.00 0.00 H new ATOM 0 HH12 ARG A 70 12.618 0.874 2.112 1.00 0.00 H new ATOM 0 HH21 ARG A 70 12.614 -1.897 4.331 1.00 0.00 H new ATOM 0 HH22 ARG A 70 13.456 -1.100 2.998 1.00 0.00 H new ATOM 1048 N ALA A 71 5.147 3.127 6.863 1.00 0.00 N ATOM 1049 CA ALA A 71 3.980 3.962 6.635 1.00 0.00 C ATOM 1050 C ALA A 71 4.172 5.305 7.342 1.00 0.00 C ATOM 1051 O ALA A 71 4.087 6.359 6.714 1.00 0.00 O ATOM 1052 CB ALA A 71 2.725 3.227 7.111 1.00 0.00 C ATOM 0 H ALA A 71 4.972 2.293 7.424 1.00 0.00 H new ATOM 0 HA ALA A 71 3.856 4.165 5.571 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.850 3.853 6.940 1.00 0.00 H new ATOM 0 HB2 ALA A 71 2.618 2.294 6.557 1.00 0.00 H new ATOM 0 HB3 ALA A 71 2.813 3.009 8.175 1.00 0.00 H new ATOM 1058 N ILE A 72 4.428 5.223 8.640 1.00 0.00 N ATOM 1059 CA ILE A 72 4.634 6.419 9.439 1.00 0.00 C ATOM 1060 C ILE A 72 5.586 7.362 8.702 1.00 0.00 C ATOM 1061 O ILE A 72 5.440 8.581 8.778 1.00 0.00 O ATOM 1062 CB ILE A 72 5.103 6.048 10.847 1.00 0.00 C ATOM 1063 CG1 ILE A 72 3.973 5.396 11.647 1.00 0.00 C ATOM 1064 CG2 ILE A 72 5.688 7.264 11.568 1.00 0.00 C ATOM 1065 CD1 ILE A 72 4.515 4.300 12.568 1.00 0.00 C ATOM 0 H ILE A 72 4.497 4.347 9.158 1.00 0.00 H new ATOM 0 HA ILE A 72 3.694 6.955 9.572 1.00 0.00 H new ATOM 0 HB ILE A 72 5.901 5.311 10.758 1.00 0.00 H new ATOM 0 HG12 ILE A 72 3.459 6.153 12.240 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.237 4.971 10.964 1.00 0.00 H new ATOM 0 HG21 ILE A 72 6.014 6.973 12.567 1.00 0.00 H new ATOM 0 HG22 ILE A 72 6.540 7.646 11.005 1.00 0.00 H new ATOM 0 HG23 ILE A 72 4.928 8.041 11.647 1.00 0.00 H new ATOM 0 HD11 ILE A 72 3.692 3.853 13.125 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.008 3.533 11.970 1.00 0.00 H new ATOM 0 HD13 ILE A 72 5.232 4.733 13.265 1.00 0.00 H new ATOM 1077 N ASN A 73 6.541 6.763 8.006 1.00 0.00 N ATOM 1078 CA ASN A 73 7.517 7.534 7.256 1.00 0.00 C ATOM 1079 C ASN A 73 6.795 8.377 6.203 1.00 0.00 C ATOM 1080 O ASN A 73 7.139 9.539 5.990 1.00 0.00 O ATOM 1081 CB ASN A 73 8.505 6.617 6.531 1.00 0.00 C ATOM 1082 CG ASN A 73 9.937 6.868 7.008 1.00 0.00 C ATOM 1083 OD1 ASN A 73 10.633 7.747 6.527 1.00 0.00 O ATOM 1084 ND2 ASN A 73 10.336 6.049 7.976 1.00 0.00 N ATOM 0 H ASN A 73 6.659 5.752 7.946 1.00 0.00 H new ATOM 0 HA ASN A 73 8.060 8.165 7.960 1.00 0.00 H new ATOM 0 HB2 ASN A 73 8.236 5.575 6.707 1.00 0.00 H new ATOM 0 HB3 ASN A 73 8.441 6.785 5.456 1.00 0.00 H new ATOM 0 HD21 ASN A 73 11.276 6.135 8.362 1.00 0.00 H new ATOM 0 HD22 ASN A 73 9.702 5.334 8.333 1.00 0.00 H new ATOM 1091 N VAL A 74 5.808 7.759 5.572 1.00 0.00 N ATOM 1092 CA VAL A 74 5.034 8.438 4.546 1.00 0.00 C ATOM 1093 C VAL A 74 3.925 9.258 5.209 1.00 0.00 C ATOM 1094 O VAL A 74 3.772 10.445 4.925 1.00 0.00 O ATOM 1095 CB VAL A 74 4.502 7.422 3.533 1.00 0.00 C ATOM 1096 CG1 VAL A 74 3.718 8.118 2.419 1.00 0.00 C ATOM 1097 CG2 VAL A 74 5.639 6.576 2.957 1.00 0.00 C ATOM 0 H VAL A 74 5.526 6.795 5.751 1.00 0.00 H new ATOM 0 HA VAL A 74 5.664 9.132 3.990 1.00 0.00 H new ATOM 0 HB VAL A 74 3.819 6.753 4.056 1.00 0.00 H new ATOM 0 HG11 VAL A 74 3.351 7.373 1.713 1.00 0.00 H new ATOM 0 HG12 VAL A 74 2.874 8.657 2.850 1.00 0.00 H new ATOM 0 HG13 VAL A 74 4.370 8.821 1.900 1.00 0.00 H new ATOM 0 HG21 VAL A 74 5.234 5.862 2.240 1.00 0.00 H new ATOM 0 HG22 VAL A 74 6.358 7.225 2.457 1.00 0.00 H new ATOM 0 HG23 VAL A 74 6.136 6.037 3.764 1.00 0.00 H new ATOM 1107 N LEU A 75 3.181 8.593 6.080 1.00 0.00 N ATOM 1108 CA LEU A 75 2.091 9.245 6.786 1.00 0.00 C ATOM 1109 C LEU A 75 2.563 10.608 7.296 1.00 0.00 C ATOM 1110 O LEU A 75 1.937 11.629 7.018 1.00 0.00 O ATOM 1111 CB LEU A 75 1.542 8.333 7.885 1.00 0.00 C ATOM 1112 CG LEU A 75 0.382 7.421 7.482 1.00 0.00 C ATOM 1113 CD1 LEU A 75 0.229 6.260 8.468 1.00 0.00 C ATOM 1114 CD2 LEU A 75 -0.915 8.218 7.330 1.00 0.00 C ATOM 0 H LEU A 75 3.311 7.609 6.313 1.00 0.00 H new ATOM 0 HA LEU A 75 1.256 9.429 6.110 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.357 7.710 8.253 1.00 0.00 H new ATOM 0 HB3 LEU A 75 1.216 8.956 8.718 1.00 0.00 H new ATOM 0 HG LEU A 75 0.610 6.989 6.508 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.603 5.627 8.158 1.00 0.00 H new ATOM 0 HD12 LEU A 75 1.147 5.672 8.483 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.034 6.653 9.466 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -1.724 7.546 7.043 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.161 8.697 8.278 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -0.786 8.980 6.561 1.00 0.00 H new ATOM 1126 N LEU A 76 3.663 10.579 8.034 1.00 0.00 N ATOM 1127 CA LEU A 76 4.226 11.799 8.586 1.00 0.00 C ATOM 1128 C LEU A 76 4.715 12.692 7.444 1.00 0.00 C ATOM 1129 O LEU A 76 4.239 13.815 7.281 1.00 0.00 O ATOM 1130 CB LEU A 76 5.308 11.472 9.618 1.00 0.00 C ATOM 1131 CG LEU A 76 4.829 10.779 10.895 1.00 0.00 C ATOM 1132 CD1 LEU A 76 6.014 10.355 11.765 1.00 0.00 C ATOM 1133 CD2 LEU A 76 3.841 11.661 11.660 1.00 0.00 C ATOM 0 H LEU A 76 4.179 9.730 8.262 1.00 0.00 H new ATOM 0 HA LEU A 76 3.463 12.360 9.126 1.00 0.00 H new ATOM 0 HB2 LEU A 76 6.056 10.837 9.142 1.00 0.00 H new ATOM 0 HB3 LEU A 76 5.808 12.399 9.897 1.00 0.00 H new ATOM 0 HG LEU A 76 4.296 9.871 10.613 1.00 0.00 H new ATOM 0 HD11 LEU A 76 5.646 9.865 12.667 1.00 0.00 H new ATOM 0 HD12 LEU A 76 6.645 9.663 11.208 1.00 0.00 H new ATOM 0 HD13 LEU A 76 6.595 11.235 12.042 1.00 0.00 H new ATOM 0 HD21 LEU A 76 3.516 11.145 12.563 1.00 0.00 H new ATOM 0 HD22 LEU A 76 4.326 12.599 11.932 1.00 0.00 H new ATOM 0 HD23 LEU A 76 2.976 11.869 11.030 1.00 0.00 H new