USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 40 SER OG : rot 180:sc= 0.0631 USER MOD Set 1.2: A 43 GLN : amide:sc= 0.0498 K(o=0.11,f=-1.2) USER MOD Single : A 35 SER OG : rot 140:sc= 0.696 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -2.9! USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.425 -5.996 -3.993 1.00 0.00 N ATOM 489 CA PRO A 33 -17.398 -6.008 -5.117 1.00 0.00 C ATOM 490 C PRO A 33 -17.818 -4.576 -5.483 1.00 0.00 C ATOM 491 O PRO A 33 -18.017 -3.741 -4.621 1.00 0.00 O ATOM 492 CB PRO A 33 -18.579 -6.804 -4.562 1.00 0.00 C ATOM 493 CG PRO A 33 -18.481 -6.656 -3.077 1.00 0.00 C ATOM 494 CD PRO A 33 -17.019 -6.504 -2.746 1.00 0.00 C ATOM 0 HA PRO A 33 -16.992 -6.443 -6.030 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.527 -6.416 -4.936 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.524 -7.851 -4.859 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.046 -5.788 -2.738 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -18.902 -7.526 -2.574 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -16.867 -5.810 -1.919 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.575 -7.455 -2.450 1.00 0.00 H new ATOM 502 N VAL A 34 -17.947 -4.289 -6.756 1.00 0.00 N ATOM 503 CA VAL A 34 -18.347 -2.910 -7.186 1.00 0.00 C ATOM 504 C VAL A 34 -19.809 -2.619 -6.803 1.00 0.00 C ATOM 505 O VAL A 34 -20.190 -1.477 -6.621 1.00 0.00 O ATOM 506 CB VAL A 34 -18.172 -2.896 -8.712 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.688 -1.571 -9.281 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.688 -3.048 -9.059 1.00 0.00 C ATOM 0 H VAL A 34 -17.793 -4.950 -7.517 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.743 -2.144 -6.700 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.737 -3.722 -9.144 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.562 -1.566 -10.364 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.745 -1.458 -9.039 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -18.125 -0.745 -8.846 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.565 -3.038 -10.142 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -16.126 -2.223 -8.622 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.316 -3.992 -8.660 1.00 0.00 H new ATOM 518 N SER A 35 -20.631 -3.637 -6.683 1.00 0.00 N ATOM 519 CA SER A 35 -22.065 -3.414 -6.316 1.00 0.00 C ATOM 520 C SER A 35 -22.217 -3.079 -4.821 1.00 0.00 C ATOM 521 O SER A 35 -23.280 -2.675 -4.385 1.00 0.00 O ATOM 522 CB SER A 35 -22.770 -4.732 -6.644 1.00 0.00 C ATOM 523 OG SER A 35 -24.063 -4.458 -7.171 1.00 0.00 O ATOM 0 H SER A 35 -20.369 -4.613 -6.824 1.00 0.00 H new ATOM 0 HA SER A 35 -22.489 -2.570 -6.860 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.184 -5.301 -7.366 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.853 -5.346 -5.747 1.00 0.00 H new ATOM 0 HG SER A 35 -24.252 -5.073 -7.910 1.00 0.00 H new ATOM 529 N CYS A 36 -21.170 -3.247 -4.034 1.00 0.00 N ATOM 530 CA CYS A 36 -21.251 -2.944 -2.564 1.00 0.00 C ATOM 531 C CYS A 36 -22.366 -3.765 -1.892 1.00 0.00 C ATOM 532 O CYS A 36 -22.921 -3.364 -0.885 1.00 0.00 O ATOM 533 CB CYS A 36 -21.557 -1.443 -2.467 1.00 0.00 C ATOM 534 SG CYS A 36 -20.228 -0.488 -3.246 1.00 0.00 S ATOM 0 H CYS A 36 -20.260 -3.583 -4.351 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.323 -3.203 -2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.507 -1.225 -2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.661 -1.151 -1.422 1.00 0.00 H new ATOM 539 N ARG A 37 -22.694 -4.911 -2.441 1.00 0.00 N ATOM 540 CA ARG A 37 -23.767 -5.758 -1.840 1.00 0.00 C ATOM 541 C ARG A 37 -23.165 -7.004 -1.185 1.00 0.00 C ATOM 542 O ARG A 37 -22.139 -7.504 -1.610 1.00 0.00 O ATOM 543 CB ARG A 37 -24.669 -6.157 -3.012 1.00 0.00 C ATOM 544 CG ARG A 37 -25.402 -4.923 -3.546 1.00 0.00 C ATOM 545 CD ARG A 37 -26.867 -5.275 -3.817 1.00 0.00 C ATOM 546 NE ARG A 37 -27.252 -4.445 -4.993 1.00 0.00 N ATOM 547 CZ ARG A 37 -27.694 -5.016 -6.082 1.00 0.00 C ATOM 548 NH1 ARG A 37 -28.940 -5.410 -6.150 1.00 0.00 N ATOM 549 NH2 ARG A 37 -26.893 -5.193 -7.099 1.00 0.00 N ATOM 0 H ARG A 37 -22.262 -5.295 -3.282 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.316 -5.226 -1.063 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.072 -6.608 -3.805 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.390 -6.908 -2.689 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -25.340 -4.109 -2.823 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -24.926 -4.572 -4.462 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.985 -6.338 -4.028 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -27.493 -5.050 -2.953 1.00 0.00 H new ATOM 0 HE ARG A 37 -27.170 -3.429 -4.948 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -29.563 -5.271 -5.354 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -29.288 -5.856 -6.999 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -25.922 -4.885 -7.043 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -27.239 -5.639 -7.949 1.00 0.00 H new ATOM 563 N GLY A 38 -23.800 -7.512 -0.158 1.00 0.00 N ATOM 564 CA GLY A 38 -23.277 -8.731 0.530 1.00 0.00 C ATOM 565 C GLY A 38 -22.042 -8.383 1.374 1.00 0.00 C ATOM 566 O GLY A 38 -21.188 -9.219 1.598 1.00 0.00 O ATOM 0 H GLY A 38 -24.662 -7.133 0.234 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -24.052 -9.157 1.167 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -23.018 -9.490 -0.208 1.00 0.00 H new ATOM 570 N ILE A 39 -21.942 -7.164 1.852 1.00 0.00 N ATOM 571 CA ILE A 39 -20.765 -6.777 2.687 1.00 0.00 C ATOM 572 C ILE A 39 -21.231 -6.045 3.945 1.00 0.00 C ATOM 573 O ILE A 39 -22.317 -5.495 3.994 1.00 0.00 O ATOM 574 CB ILE A 39 -19.901 -5.850 1.818 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.660 -4.547 1.527 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.552 -6.550 0.500 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.804 -3.638 0.642 1.00 0.00 C ATOM 0 H ILE A 39 -22.626 -6.423 1.699 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.201 -7.653 3.007 1.00 0.00 H new ATOM 0 HB ILE A 39 -18.982 -5.615 2.355 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.605 -4.768 1.031 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.901 -4.039 2.461 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -18.939 -5.888 -0.112 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -18.999 -7.466 0.710 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -20.469 -6.795 -0.036 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -20.346 -2.714 0.438 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.871 -3.405 1.155 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.585 -4.146 -0.297 1.00 0.00 H new ATOM 589 N SER A 40 -20.409 -6.029 4.957 1.00 0.00 N ATOM 590 CA SER A 40 -20.779 -5.328 6.218 1.00 0.00 C ATOM 591 C SER A 40 -20.535 -3.825 6.063 1.00 0.00 C ATOM 592 O SER A 40 -19.797 -3.397 5.193 1.00 0.00 O ATOM 593 CB SER A 40 -19.858 -5.910 7.300 1.00 0.00 C ATOM 594 OG SER A 40 -19.453 -7.227 6.938 1.00 0.00 O ATOM 0 H SER A 40 -19.491 -6.474 4.965 1.00 0.00 H new ATOM 0 HA SER A 40 -21.830 -5.466 6.472 1.00 0.00 H new ATOM 0 HB2 SER A 40 -18.982 -5.273 7.425 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.377 -5.931 8.258 1.00 0.00 H new ATOM 0 HG SER A 40 -18.865 -7.591 7.632 1.00 0.00 H new ATOM 600 N PHE A 41 -21.141 -3.022 6.900 1.00 0.00 N ATOM 601 CA PHE A 41 -20.939 -1.542 6.811 1.00 0.00 C ATOM 602 C PHE A 41 -19.446 -1.213 6.935 1.00 0.00 C ATOM 603 O PHE A 41 -18.899 -0.473 6.139 1.00 0.00 O ATOM 604 CB PHE A 41 -21.727 -0.961 7.990 1.00 0.00 C ATOM 605 CG PHE A 41 -21.802 0.545 7.872 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.565 1.135 6.854 1.00 0.00 C ATOM 607 CD2 PHE A 41 -21.113 1.352 8.785 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.635 2.528 6.752 1.00 0.00 C ATOM 609 CE2 PHE A 41 -21.184 2.745 8.682 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.945 3.334 7.665 1.00 0.00 C ATOM 0 H PHE A 41 -21.769 -3.327 7.644 1.00 0.00 H new ATOM 0 HA PHE A 41 -21.278 -1.129 5.861 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.732 -1.383 8.009 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.248 -1.237 8.929 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -23.098 0.514 6.149 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -20.526 0.898 9.570 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -23.222 2.982 5.968 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -20.652 3.366 9.387 1.00 0.00 H new ATOM 0 HZ PHE A 41 -22.000 4.410 7.585 1.00 0.00 H new ATOM 620 N SER A 42 -18.785 -1.772 7.920 1.00 0.00 N ATOM 621 CA SER A 42 -17.321 -1.509 8.092 1.00 0.00 C ATOM 622 C SER A 42 -16.538 -2.098 6.913 1.00 0.00 C ATOM 623 O SER A 42 -15.541 -1.546 6.486 1.00 0.00 O ATOM 624 CB SER A 42 -16.931 -2.210 9.396 1.00 0.00 C ATOM 625 OG SER A 42 -15.805 -1.551 9.963 1.00 0.00 O ATOM 0 H SER A 42 -19.196 -2.399 8.612 1.00 0.00 H new ATOM 0 HA SER A 42 -17.099 -0.442 8.126 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.767 -2.194 10.095 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.696 -3.257 9.204 1.00 0.00 H new ATOM 0 HG SER A 42 -15.553 -1.995 10.799 1.00 0.00 H new ATOM 631 N GLN A 43 -16.990 -3.209 6.377 1.00 0.00 N ATOM 632 CA GLN A 43 -16.283 -3.829 5.214 1.00 0.00 C ATOM 633 C GLN A 43 -16.338 -2.882 4.013 1.00 0.00 C ATOM 634 O GLN A 43 -15.350 -2.670 3.333 1.00 0.00 O ATOM 635 CB GLN A 43 -17.057 -5.119 4.920 1.00 0.00 C ATOM 636 CG GLN A 43 -16.122 -6.161 4.305 1.00 0.00 C ATOM 637 CD GLN A 43 -16.949 -7.191 3.530 1.00 0.00 C ATOM 638 OE1 GLN A 43 -17.882 -7.762 4.062 1.00 0.00 O ATOM 639 NE2 GLN A 43 -16.651 -7.453 2.289 1.00 0.00 N ATOM 0 H GLN A 43 -17.818 -3.711 6.696 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.231 -4.028 5.420 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.494 -5.508 5.840 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.882 -4.911 4.238 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.407 -5.677 3.639 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.545 -6.655 5.087 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -15.869 -6.976 1.841 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -17.200 -8.136 1.766 1.00 0.00 H new ATOM 648 N ALA A 44 -17.484 -2.297 3.762 1.00 0.00 N ATOM 649 CA ALA A 44 -17.609 -1.347 2.618 1.00 0.00 C ATOM 650 C ALA A 44 -16.789 -0.084 2.908 1.00 0.00 C ATOM 651 O ALA A 44 -16.185 0.493 2.022 1.00 0.00 O ATOM 652 CB ALA A 44 -19.105 -1.027 2.535 1.00 0.00 C ATOM 0 H ALA A 44 -18.338 -2.438 4.302 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.237 -1.759 1.680 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.283 -0.331 1.715 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.664 -1.946 2.359 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.433 -0.576 3.471 1.00 0.00 H new ATOM 658 N ARG A 45 -16.756 0.335 4.151 1.00 0.00 N ATOM 659 CA ARG A 45 -15.966 1.547 4.527 1.00 0.00 C ATOM 660 C ARG A 45 -14.470 1.298 4.295 1.00 0.00 C ATOM 661 O ARG A 45 -13.749 2.169 3.841 1.00 0.00 O ATOM 662 CB ARG A 45 -16.239 1.754 6.019 1.00 0.00 C ATOM 663 CG ARG A 45 -17.497 2.606 6.198 1.00 0.00 C ATOM 664 CD ARG A 45 -17.848 2.691 7.686 1.00 0.00 C ATOM 665 NE ARG A 45 -18.514 4.014 7.851 1.00 0.00 N ATOM 666 CZ ARG A 45 -18.032 4.890 8.692 1.00 0.00 C ATOM 667 NH1 ARG A 45 -18.127 4.680 9.980 1.00 0.00 N ATOM 668 NH2 ARG A 45 -17.454 5.973 8.245 1.00 0.00 N ATOM 0 H ARG A 45 -17.246 -0.115 4.924 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.245 2.417 3.933 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -16.367 0.791 6.513 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.386 2.243 6.490 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -17.333 3.605 5.794 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -18.327 2.170 5.642 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -18.509 1.877 7.983 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -16.955 2.619 8.307 1.00 0.00 H new ATOM 0 HE ARG A 45 -19.347 4.236 7.306 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -18.577 3.833 10.327 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -17.751 5.363 10.637 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -17.379 6.134 7.241 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -17.077 6.658 8.900 1.00 0.00 H new ATOM 682 N SER A 46 -14.001 0.113 4.616 1.00 0.00 N ATOM 683 CA SER A 46 -12.552 -0.210 4.431 1.00 0.00 C ATOM 684 C SER A 46 -12.158 -0.145 2.950 1.00 0.00 C ATOM 685 O SER A 46 -11.131 0.409 2.606 1.00 0.00 O ATOM 686 CB SER A 46 -12.387 -1.635 4.965 1.00 0.00 C ATOM 687 OG SER A 46 -11.031 -1.839 5.347 1.00 0.00 O ATOM 0 H SER A 46 -14.564 -0.646 5.000 1.00 0.00 H new ATOM 0 HA SER A 46 -11.913 0.502 4.953 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.046 -1.794 5.819 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.675 -2.358 4.201 1.00 0.00 H new ATOM 0 HG SER A 46 -10.922 -2.750 5.691 1.00 0.00 H new ATOM 693 N CYS A 47 -12.956 -0.707 2.071 1.00 0.00 N ATOM 694 CA CYS A 47 -12.603 -0.672 0.614 1.00 0.00 C ATOM 695 C CYS A 47 -12.631 0.763 0.078 1.00 0.00 C ATOM 696 O CYS A 47 -11.856 1.115 -0.789 1.00 0.00 O ATOM 697 CB CYS A 47 -13.653 -1.521 -0.103 1.00 0.00 C ATOM 698 SG CYS A 47 -13.329 -1.474 -1.882 1.00 0.00 S ATOM 0 H CYS A 47 -13.829 -1.184 2.296 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.596 -1.055 0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.619 -2.548 0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.653 -1.142 0.108 1.00 0.00 H new ATOM 0 HG CYS A 47 -14.215 -2.194 -2.504 1.00 0.00 H new ATOM 703 N CYS A 48 -13.514 1.593 0.575 1.00 0.00 N ATOM 704 CA CYS A 48 -13.573 3.005 0.074 1.00 0.00 C ATOM 705 C CYS A 48 -12.235 3.715 0.306 1.00 0.00 C ATOM 706 O CYS A 48 -11.750 4.428 -0.549 1.00 0.00 O ATOM 707 CB CYS A 48 -14.677 3.677 0.887 1.00 0.00 C ATOM 708 SG CYS A 48 -14.763 5.438 0.467 1.00 0.00 S ATOM 0 H CYS A 48 -14.192 1.359 1.300 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.772 3.045 -0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.635 3.198 0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.481 3.557 1.953 1.00 0.00 H new ATOM 713 N SER A 49 -11.638 3.528 1.455 1.00 0.00 N ATOM 714 CA SER A 49 -10.333 4.200 1.737 1.00 0.00 C ATOM 715 C SER A 49 -9.154 3.348 1.248 1.00 0.00 C ATOM 716 O SER A 49 -8.096 3.865 0.946 1.00 0.00 O ATOM 717 CB SER A 49 -10.284 4.355 3.257 1.00 0.00 C ATOM 718 OG SER A 49 -9.236 5.251 3.601 1.00 0.00 O ATOM 0 H SER A 49 -11.996 2.941 2.208 1.00 0.00 H new ATOM 0 HA SER A 49 -10.256 5.157 1.221 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.237 4.732 3.627 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.120 3.386 3.728 1.00 0.00 H new ATOM 0 HG SER A 49 -9.201 5.355 4.575 1.00 0.00 H new ATOM 724 N ARG A 50 -9.321 2.052 1.180 1.00 0.00 N ATOM 725 CA ARG A 50 -8.199 1.172 0.725 1.00 0.00 C ATOM 726 C ARG A 50 -8.162 1.059 -0.807 1.00 0.00 C ATOM 727 O ARG A 50 -7.109 0.879 -1.388 1.00 0.00 O ATOM 728 CB ARG A 50 -8.487 -0.195 1.355 1.00 0.00 C ATOM 729 CG ARG A 50 -7.298 -1.135 1.123 1.00 0.00 C ATOM 730 CD ARG A 50 -6.438 -1.206 2.391 1.00 0.00 C ATOM 731 NE ARG A 50 -5.630 0.049 2.387 1.00 0.00 N ATOM 732 CZ ARG A 50 -4.466 0.078 1.795 1.00 0.00 C ATOM 733 NH1 ARG A 50 -3.386 -0.230 2.464 1.00 0.00 N ATOM 734 NH2 ARG A 50 -4.384 0.416 0.534 1.00 0.00 N ATOM 0 H ARG A 50 -10.184 1.564 1.419 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.230 1.572 1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.670 -0.082 2.424 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -9.391 -0.623 0.921 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -7.655 -2.130 0.859 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.699 -0.779 0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.059 -1.272 3.285 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.797 -2.087 2.383 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.988 0.886 2.848 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -3.453 -0.493 3.447 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -2.477 -0.208 2.003 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -5.228 0.656 0.015 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -3.476 0.439 0.070 1.00 0.00 H new ATOM 748 N LEU A 51 -9.296 1.144 -1.462 1.00 0.00 N ATOM 749 CA LEU A 51 -9.312 1.017 -2.955 1.00 0.00 C ATOM 750 C LEU A 51 -10.185 2.097 -3.622 1.00 0.00 C ATOM 751 O LEU A 51 -10.375 2.076 -4.825 1.00 0.00 O ATOM 752 CB LEU A 51 -9.910 -0.371 -3.214 1.00 0.00 C ATOM 753 CG LEU A 51 -8.790 -1.413 -3.289 1.00 0.00 C ATOM 754 CD1 LEU A 51 -9.307 -2.757 -2.767 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.338 -1.575 -4.744 1.00 0.00 C ATOM 0 H LEU A 51 -10.207 1.295 -1.030 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.313 1.143 -3.372 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.608 -0.631 -2.418 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.476 -0.365 -4.145 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.948 -1.084 -2.680 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.510 -3.499 -2.820 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -9.630 -2.645 -1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -10.149 -3.085 -3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.541 -2.317 -4.797 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.181 -1.904 -5.352 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.970 -0.620 -5.119 1.00 0.00 H new ATOM 767 N GLY A 52 -10.724 3.031 -2.871 1.00 0.00 N ATOM 768 CA GLY A 52 -11.587 4.085 -3.491 1.00 0.00 C ATOM 769 C GLY A 52 -12.833 3.433 -4.107 1.00 0.00 C ATOM 770 O GLY A 52 -13.365 3.903 -5.096 1.00 0.00 O ATOM 0 H GLY A 52 -10.603 3.107 -1.861 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.881 4.817 -2.739 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.029 4.622 -4.258 1.00 0.00 H new ATOM 774 N ARG A 53 -13.296 2.349 -3.530 1.00 0.00 N ATOM 775 CA ARG A 53 -14.500 1.654 -4.076 1.00 0.00 C ATOM 776 C ARG A 53 -15.554 1.488 -2.978 1.00 0.00 C ATOM 777 O ARG A 53 -15.231 1.374 -1.811 1.00 0.00 O ATOM 778 CB ARG A 53 -13.994 0.290 -4.548 1.00 0.00 C ATOM 779 CG ARG A 53 -13.398 0.421 -5.954 1.00 0.00 C ATOM 780 CD ARG A 53 -14.453 0.054 -7.005 1.00 0.00 C ATOM 781 NE ARG A 53 -15.189 1.323 -7.280 1.00 0.00 N ATOM 782 CZ ARG A 53 -14.783 2.129 -8.226 1.00 0.00 C ATOM 783 NH1 ARG A 53 -15.048 1.854 -9.478 1.00 0.00 N ATOM 784 NH2 ARG A 53 -14.114 3.210 -7.919 1.00 0.00 N ATOM 0 H ARG A 53 -12.888 1.916 -2.701 1.00 0.00 H new ATOM 0 HA ARG A 53 -14.969 2.213 -4.885 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.241 -0.089 -3.857 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.812 -0.430 -4.554 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.049 1.441 -6.117 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.531 -0.232 -6.053 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.988 -0.336 -7.911 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.126 -0.719 -6.634 1.00 0.00 H new ATOM 0 HE ARG A 53 -16.012 1.562 -6.728 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.571 1.011 -9.715 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -14.731 2.483 -10.216 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -13.910 3.423 -6.943 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -13.797 3.840 -8.656 1.00 0.00 H new ATOM 798 N CYS A 54 -16.812 1.499 -3.350 1.00 0.00 N ATOM 799 CA CYS A 54 -17.919 1.368 -2.346 1.00 0.00 C ATOM 800 C CYS A 54 -17.836 2.545 -1.371 1.00 0.00 C ATOM 801 O CYS A 54 -17.916 2.392 -0.167 1.00 0.00 O ATOM 802 CB CYS A 54 -17.699 0.027 -1.629 1.00 0.00 C ATOM 803 SG CYS A 54 -18.521 -1.309 -2.540 1.00 0.00 S ATOM 0 H CYS A 54 -17.123 1.594 -4.317 1.00 0.00 H new ATOM 0 HA CYS A 54 -18.907 1.385 -2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.632 -0.180 -1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.091 0.080 -0.613 1.00 0.00 H new ATOM 808 N CYS A 55 -17.660 3.724 -1.905 1.00 0.00 N ATOM 809 CA CYS A 55 -17.547 4.942 -1.056 1.00 0.00 C ATOM 810 C CYS A 55 -18.925 5.582 -0.809 1.00 0.00 C ATOM 811 O CYS A 55 -19.059 6.469 0.012 1.00 0.00 O ATOM 812 CB CYS A 55 -16.645 5.879 -1.862 1.00 0.00 C ATOM 813 SG CYS A 55 -14.911 5.470 -1.548 1.00 0.00 S ATOM 0 H CYS A 55 -17.589 3.895 -2.908 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.144 4.720 -0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -16.864 5.786 -2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.841 6.915 -1.586 1.00 0.00 H new ATOM 818 N HIS A 56 -19.948 5.137 -1.504 1.00 0.00 N ATOM 819 CA HIS A 56 -21.310 5.716 -1.302 1.00 0.00 C ATOM 820 C HIS A 56 -22.269 4.629 -0.792 1.00 0.00 C ATOM 821 O HIS A 56 -23.395 4.516 -1.242 1.00 0.00 O ATOM 822 CB HIS A 56 -21.730 6.214 -2.689 1.00 0.00 C ATOM 823 CG HIS A 56 -22.589 7.441 -2.548 1.00 0.00 C ATOM 824 ND1 HIS A 56 -23.972 7.371 -2.491 1.00 0.00 N ATOM 825 CD2 HIS A 56 -22.276 8.774 -2.456 1.00 0.00 C ATOM 826 CE1 HIS A 56 -24.436 8.628 -2.369 1.00 0.00 C ATOM 827 NE2 HIS A 56 -23.444 9.523 -2.343 1.00 0.00 N ATOM 0 H HIS A 56 -19.894 4.396 -2.203 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.324 6.518 -0.564 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.848 6.443 -3.287 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.278 5.433 -3.216 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -21.275 9.180 -2.469 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -25.483 8.883 -2.300 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -23.525 10.536 -2.259 1.00 0.00 H new ATOM 835 N VAL A 57 -21.823 3.827 0.143 1.00 0.00 N ATOM 836 CA VAL A 57 -22.693 2.735 0.688 1.00 0.00 C ATOM 837 C VAL A 57 -23.683 3.303 1.715 1.00 0.00 C ATOM 838 O VAL A 57 -23.294 3.818 2.748 1.00 0.00 O ATOM 839 CB VAL A 57 -21.732 1.743 1.358 1.00 0.00 C ATOM 840 CG1 VAL A 57 -22.525 0.574 1.952 1.00 0.00 C ATOM 841 CG2 VAL A 57 -20.740 1.202 0.324 1.00 0.00 C ATOM 0 H VAL A 57 -20.891 3.880 0.555 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.285 2.258 -0.093 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.189 2.258 2.151 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -21.839 -0.127 2.426 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.229 0.951 2.694 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -23.073 0.065 1.159 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -20.060 0.499 0.805 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -21.285 0.694 -0.472 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.168 2.028 -0.098 1.00 0.00 H new