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 93:sc= 0.165 USER MOD Set 1.2: A 43 GLN : amide:sc= 0.15 K(o=0.31,f=-0.37) USER MOD Single : A 35 SER OG : rot 180:sc= 0 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= -1.35 USER MOD Single : A 49 SER OG : rot 170:sc= 0.136 USER MOD Single : A 56 HIS : no HD1:sc= -0.0909 X(o=-0.091,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.314 -6.125 -3.837 1.00 0.00 N ATOM 489 CA PRO A 33 -17.142 -6.107 -5.073 1.00 0.00 C ATOM 490 C PRO A 33 -17.439 -4.660 -5.504 1.00 0.00 C ATOM 491 O PRO A 33 -17.462 -3.753 -4.693 1.00 0.00 O ATOM 492 CB PRO A 33 -18.420 -6.839 -4.660 1.00 0.00 C ATOM 493 CG PRO A 33 -18.485 -6.680 -3.175 1.00 0.00 C ATOM 494 CD PRO A 33 -17.060 -6.667 -2.689 1.00 0.00 C ATOM 0 HA PRO A 33 -16.651 -6.575 -5.926 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.297 -6.408 -5.143 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.384 -7.891 -4.945 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -18.996 -5.756 -2.905 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -19.044 -7.498 -2.720 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -16.943 -6.043 -1.803 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.717 -7.667 -2.422 1.00 0.00 H new ATOM 502 N VAL A 34 -17.659 -4.442 -6.777 1.00 0.00 N ATOM 503 CA VAL A 34 -17.948 -3.057 -7.269 1.00 0.00 C ATOM 504 C VAL A 34 -19.391 -2.648 -6.927 1.00 0.00 C ATOM 505 O VAL A 34 -19.668 -1.490 -6.673 1.00 0.00 O ATOM 506 CB VAL A 34 -17.750 -3.119 -8.789 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.072 -1.756 -9.408 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.294 -3.484 -9.103 1.00 0.00 C ATOM 0 H VAL A 34 -17.651 -5.163 -7.498 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.296 -2.317 -6.804 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.416 -3.875 -9.206 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -17.930 -1.804 -10.488 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.107 -1.492 -9.189 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -17.409 -1.000 -8.988 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.155 -3.528 -10.183 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -15.631 -2.729 -8.682 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.060 -4.456 -8.667 1.00 0.00 H new ATOM 518 N SER A 35 -20.307 -3.589 -6.920 1.00 0.00 N ATOM 519 CA SER A 35 -21.732 -3.262 -6.599 1.00 0.00 C ATOM 520 C SER A 35 -21.916 -2.971 -5.099 1.00 0.00 C ATOM 521 O SER A 35 -22.937 -2.449 -4.694 1.00 0.00 O ATOM 522 CB SER A 35 -22.526 -4.507 -7.002 1.00 0.00 C ATOM 523 OG SER A 35 -23.809 -4.114 -7.475 1.00 0.00 O ATOM 0 H SER A 35 -20.127 -4.572 -7.124 1.00 0.00 H new ATOM 0 HA SER A 35 -22.065 -2.368 -7.126 1.00 0.00 H new ATOM 0 HB2 SER A 35 -21.993 -5.057 -7.777 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.630 -5.178 -6.149 1.00 0.00 H new ATOM 0 HG SER A 35 -24.319 -4.909 -7.735 1.00 0.00 H new ATOM 529 N CYS A 36 -20.941 -3.305 -4.279 1.00 0.00 N ATOM 530 CA CYS A 36 -21.047 -3.054 -2.801 1.00 0.00 C ATOM 531 C CYS A 36 -22.219 -3.832 -2.182 1.00 0.00 C ATOM 532 O CYS A 36 -22.739 -3.459 -1.145 1.00 0.00 O ATOM 533 CB CYS A 36 -21.254 -1.545 -2.641 1.00 0.00 C ATOM 534 SG CYS A 36 -19.911 -0.655 -3.466 1.00 0.00 S ATOM 0 H CYS A 36 -20.069 -3.745 -4.574 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.149 -3.393 -2.284 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.213 -1.252 -3.068 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.282 -1.282 -1.584 1.00 0.00 H new ATOM 539 N ARG A 37 -22.629 -4.915 -2.796 1.00 0.00 N ATOM 540 CA ARG A 37 -23.754 -5.718 -2.229 1.00 0.00 C ATOM 541 C ARG A 37 -23.216 -7.032 -1.649 1.00 0.00 C ATOM 542 O ARG A 37 -22.344 -7.661 -2.220 1.00 0.00 O ATOM 543 CB ARG A 37 -24.698 -5.999 -3.405 1.00 0.00 C ATOM 544 CG ARG A 37 -25.257 -4.681 -3.958 1.00 0.00 C ATOM 545 CD ARG A 37 -26.165 -4.022 -2.914 1.00 0.00 C ATOM 546 NE ARG A 37 -27.078 -3.134 -3.695 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.360 -3.131 -3.444 1.00 0.00 C ATOM 548 NH1 ARG A 37 -29.118 -4.086 -3.918 1.00 0.00 N ATOM 549 NH2 ARG A 37 -28.883 -2.177 -2.719 1.00 0.00 N ATOM 0 H ARG A 37 -22.233 -5.276 -3.664 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.266 -5.191 -1.424 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.164 -6.535 -4.190 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.516 -6.642 -3.080 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.439 -4.009 -4.217 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -25.818 -4.869 -4.874 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.727 -4.769 -2.353 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -25.583 -3.451 -2.191 1.00 0.00 H new ATOM 0 HE ARG A 37 -26.700 -2.530 -4.425 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -28.708 -4.830 -4.482 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -30.119 -4.086 -3.724 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -28.290 -1.434 -2.349 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -29.884 -2.175 -2.524 1.00 0.00 H new ATOM 563 N GLY A 38 -23.732 -7.447 -0.519 1.00 0.00 N ATOM 564 CA GLY A 38 -23.261 -8.721 0.109 1.00 0.00 C ATOM 565 C GLY A 38 -22.053 -8.456 1.021 1.00 0.00 C ATOM 566 O GLY A 38 -21.276 -9.353 1.297 1.00 0.00 O ATOM 0 H GLY A 38 -24.462 -6.957 -0.002 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -24.069 -9.169 0.687 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -22.989 -9.437 -0.667 1.00 0.00 H new ATOM 570 N ILE A 39 -21.888 -7.244 1.501 1.00 0.00 N ATOM 571 CA ILE A 39 -20.734 -6.940 2.401 1.00 0.00 C ATOM 572 C ILE A 39 -21.200 -6.103 3.596 1.00 0.00 C ATOM 573 O ILE A 39 -22.247 -5.483 3.566 1.00 0.00 O ATOM 574 CB ILE A 39 -19.716 -6.163 1.549 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.320 -4.828 1.089 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.321 -6.999 0.329 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.319 -4.088 0.197 1.00 0.00 C ATOM 0 H ILE A 39 -22.504 -6.455 1.307 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.289 -7.850 2.804 1.00 0.00 H new ATOM 0 HB ILE A 39 -18.831 -5.961 2.152 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.246 -5.006 0.543 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.573 -4.215 1.954 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -18.600 -6.446 -0.273 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -18.875 -7.937 0.660 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -20.207 -7.210 -0.270 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -19.751 -3.141 -0.127 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.404 -3.896 0.758 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.088 -4.699 -0.675 1.00 0.00 H new ATOM 589 N SER A 40 -20.428 -6.090 4.648 1.00 0.00 N ATOM 590 CA SER A 40 -20.811 -5.306 5.858 1.00 0.00 C ATOM 591 C SER A 40 -20.442 -3.832 5.677 1.00 0.00 C ATOM 592 O SER A 40 -19.663 -3.479 4.811 1.00 0.00 O ATOM 593 CB SER A 40 -19.997 -5.915 7.005 1.00 0.00 C ATOM 594 OG SER A 40 -19.954 -7.329 6.864 1.00 0.00 O ATOM 0 H SER A 40 -19.543 -6.592 4.722 1.00 0.00 H new ATOM 0 HA SER A 40 -21.884 -5.348 6.047 1.00 0.00 H new ATOM 0 HB2 SER A 40 -18.986 -5.509 7.002 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.444 -5.649 7.963 1.00 0.00 H new ATOM 0 HG SER A 40 -19.146 -7.584 6.371 1.00 0.00 H new ATOM 600 N PHE A 41 -20.985 -2.972 6.503 1.00 0.00 N ATOM 601 CA PHE A 41 -20.651 -1.520 6.399 1.00 0.00 C ATOM 602 C PHE A 41 -19.141 -1.337 6.563 1.00 0.00 C ATOM 603 O PHE A 41 -18.502 -0.666 5.778 1.00 0.00 O ATOM 604 CB PHE A 41 -21.405 -0.846 7.549 1.00 0.00 C ATOM 605 CG PHE A 41 -21.184 0.650 7.502 1.00 0.00 C ATOM 606 CD1 PHE A 41 -21.828 1.426 6.530 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.335 1.259 8.434 1.00 0.00 C ATOM 608 CE1 PHE A 41 -21.623 2.809 6.491 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.130 2.643 8.394 1.00 0.00 C ATOM 610 CZ PHE A 41 -20.773 3.419 7.423 1.00 0.00 C ATOM 0 H PHE A 41 -21.644 -3.213 7.243 1.00 0.00 H new ATOM 0 HA PHE A 41 -20.932 -1.092 5.437 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.470 -1.068 7.477 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.061 -1.244 8.504 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -22.483 0.957 5.811 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -19.838 0.661 9.184 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -22.120 3.407 5.742 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -19.475 3.112 9.113 1.00 0.00 H new ATOM 0 HZ PHE A 41 -20.614 4.487 7.392 1.00 0.00 H new ATOM 620 N SER A 42 -18.569 -1.946 7.574 1.00 0.00 N ATOM 621 CA SER A 42 -17.092 -1.829 7.793 1.00 0.00 C ATOM 622 C SER A 42 -16.333 -2.388 6.586 1.00 0.00 C ATOM 623 O SER A 42 -15.321 -1.849 6.179 1.00 0.00 O ATOM 624 CB SER A 42 -16.800 -2.661 9.043 1.00 0.00 C ATOM 625 OG SER A 42 -15.580 -2.222 9.628 1.00 0.00 O ATOM 0 H SER A 42 -19.062 -2.520 8.258 1.00 0.00 H new ATOM 0 HA SER A 42 -16.777 -0.793 7.916 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.616 -2.561 9.759 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.732 -3.717 8.783 1.00 0.00 H new ATOM 0 HG SER A 42 -15.392 -2.753 10.430 1.00 0.00 H new ATOM 631 N GLN A 43 -16.821 -3.455 6.000 1.00 0.00 N ATOM 632 CA GLN A 43 -16.131 -4.035 4.808 1.00 0.00 C ATOM 633 C GLN A 43 -16.209 -3.046 3.642 1.00 0.00 C ATOM 634 O GLN A 43 -15.234 -2.803 2.956 1.00 0.00 O ATOM 635 CB GLN A 43 -16.900 -5.319 4.478 1.00 0.00 C ATOM 636 CG GLN A 43 -15.914 -6.470 4.267 1.00 0.00 C ATOM 637 CD GLN A 43 -16.680 -7.795 4.185 1.00 0.00 C ATOM 638 OE1 GLN A 43 -17.515 -8.082 5.020 1.00 0.00 O ATOM 639 NE2 GLN A 43 -16.432 -8.622 3.206 1.00 0.00 N ATOM 0 H GLN A 43 -17.664 -3.947 6.295 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.077 -4.239 4.994 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.588 -5.561 5.288 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.502 -5.174 3.581 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.344 -6.311 3.352 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.197 -6.503 5.087 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -15.732 -8.385 2.503 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -16.938 -9.505 3.144 1.00 0.00 H new ATOM 648 N ALA A 44 -17.365 -2.464 3.430 1.00 0.00 N ATOM 649 CA ALA A 44 -17.521 -1.473 2.321 1.00 0.00 C ATOM 650 C ALA A 44 -16.783 -0.175 2.673 1.00 0.00 C ATOM 651 O ALA A 44 -16.212 0.474 1.816 1.00 0.00 O ATOM 652 CB ALA A 44 -19.030 -1.225 2.208 1.00 0.00 C ATOM 0 H ALA A 44 -18.208 -2.633 3.979 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.103 -1.834 1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.222 -0.506 1.412 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.537 -2.163 1.980 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.406 -0.830 3.152 1.00 0.00 H new ATOM 658 N ARG A 45 -16.783 0.198 3.931 1.00 0.00 N ATOM 659 CA ARG A 45 -16.076 1.443 4.354 1.00 0.00 C ATOM 660 C ARG A 45 -14.558 1.245 4.246 1.00 0.00 C ATOM 661 O ARG A 45 -13.830 2.145 3.872 1.00 0.00 O ATOM 662 CB ARG A 45 -16.488 1.670 5.812 1.00 0.00 C ATOM 663 CG ARG A 45 -16.306 3.148 6.175 1.00 0.00 C ATOM 664 CD ARG A 45 -17.655 3.874 6.081 1.00 0.00 C ATOM 665 NE ARG A 45 -17.813 4.229 4.639 1.00 0.00 N ATOM 666 CZ ARG A 45 -18.992 4.528 4.164 1.00 0.00 C ATOM 667 NH1 ARG A 45 -19.862 3.579 3.928 1.00 0.00 N ATOM 668 NH2 ARG A 45 -19.300 5.776 3.920 1.00 0.00 N ATOM 0 H ARG A 45 -17.245 -0.311 4.684 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.334 2.297 3.727 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -17.527 1.375 5.957 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.885 1.046 6.472 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -15.903 3.238 7.184 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -15.585 3.612 5.502 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -18.470 3.235 6.420 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.667 4.765 6.709 1.00 0.00 H new ATOM 0 HE ARG A 45 -16.999 4.238 4.024 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -19.619 2.606 4.115 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -20.783 3.812 3.557 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -18.619 6.514 4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -20.221 6.011 3.549 1.00 0.00 H new ATOM 682 N SER A 46 -14.084 0.066 4.571 1.00 0.00 N ATOM 683 CA SER A 46 -12.618 -0.212 4.493 1.00 0.00 C ATOM 684 C SER A 46 -12.126 -0.132 3.038 1.00 0.00 C ATOM 685 O SER A 46 -11.056 0.378 2.770 1.00 0.00 O ATOM 686 CB SER A 46 -12.459 -1.636 5.039 1.00 0.00 C ATOM 687 OG SER A 46 -11.159 -2.125 4.733 1.00 0.00 O ATOM 0 H SER A 46 -14.654 -0.718 4.888 1.00 0.00 H new ATOM 0 HA SER A 46 -12.032 0.513 5.058 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.615 -1.642 6.118 1.00 0.00 H new ATOM 0 HB3 SER A 46 -13.215 -2.289 4.604 1.00 0.00 H new ATOM 0 HG SER A 46 -11.060 -3.034 5.085 1.00 0.00 H new ATOM 693 N CYS A 47 -12.895 -0.642 2.104 1.00 0.00 N ATOM 694 CA CYS A 47 -12.464 -0.608 0.670 1.00 0.00 C ATOM 695 C CYS A 47 -12.529 0.811 0.095 1.00 0.00 C ATOM 696 O CYS A 47 -11.733 1.172 -0.748 1.00 0.00 O ATOM 697 CB CYS A 47 -13.437 -1.521 -0.073 1.00 0.00 C ATOM 698 SG CYS A 47 -12.893 -1.686 -1.791 1.00 0.00 S ATOM 0 H CYS A 47 -13.801 -1.079 2.273 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.429 -0.935 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.475 -2.500 0.406 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.445 -1.108 -0.035 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.713 -2.463 -2.433 1.00 0.00 H new ATOM 703 N CYS A 48 -13.469 1.615 0.528 1.00 0.00 N ATOM 704 CA CYS A 48 -13.567 3.008 -0.016 1.00 0.00 C ATOM 705 C CYS A 48 -12.254 3.763 0.214 1.00 0.00 C ATOM 706 O CYS A 48 -11.759 4.445 -0.661 1.00 0.00 O ATOM 707 CB CYS A 48 -14.705 3.671 0.760 1.00 0.00 C ATOM 708 SG CYS A 48 -14.799 5.427 0.327 1.00 0.00 S ATOM 0 H CYS A 48 -14.168 1.371 1.229 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.754 3.011 -1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.650 3.179 0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.540 3.559 1.832 1.00 0.00 H new ATOM 713 N SER A 49 -11.687 3.646 1.386 1.00 0.00 N ATOM 714 CA SER A 49 -10.406 4.360 1.670 1.00 0.00 C ATOM 715 C SER A 49 -9.207 3.596 1.089 1.00 0.00 C ATOM 716 O SER A 49 -8.172 4.174 0.825 1.00 0.00 O ATOM 717 CB SER A 49 -10.312 4.422 3.194 1.00 0.00 C ATOM 718 OG SER A 49 -9.218 5.253 3.564 1.00 0.00 O ATOM 0 H SER A 49 -12.054 3.089 2.157 1.00 0.00 H new ATOM 0 HA SER A 49 -10.390 5.351 1.216 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.239 4.815 3.611 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.177 3.421 3.603 1.00 0.00 H new ATOM 0 HG SER A 49 -9.250 5.426 4.528 1.00 0.00 H new ATOM 724 N ARG A 50 -9.333 2.307 0.898 1.00 0.00 N ATOM 725 CA ARG A 50 -8.189 1.516 0.346 1.00 0.00 C ATOM 726 C ARG A 50 -8.194 1.507 -1.189 1.00 0.00 C ATOM 727 O ARG A 50 -7.149 1.438 -1.811 1.00 0.00 O ATOM 728 CB ARG A 50 -8.388 0.093 0.883 1.00 0.00 C ATOM 729 CG ARG A 50 -7.379 -0.181 2.002 1.00 0.00 C ATOM 730 CD ARG A 50 -7.864 0.467 3.303 1.00 0.00 C ATOM 731 NE ARG A 50 -6.741 1.343 3.744 1.00 0.00 N ATOM 732 CZ ARG A 50 -6.870 2.641 3.706 1.00 0.00 C ATOM 733 NH1 ARG A 50 -7.542 3.257 4.643 1.00 0.00 N ATOM 734 NH2 ARG A 50 -6.323 3.324 2.735 1.00 0.00 N ATOM 0 H ARG A 50 -10.176 1.769 1.099 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.234 1.947 0.645 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -9.404 -0.026 1.259 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.259 -0.631 0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -7.259 -1.255 2.142 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.401 0.216 1.729 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.774 1.045 3.140 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.095 -0.286 4.056 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.871 0.927 4.076 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.965 2.723 5.402 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.644 4.272 4.615 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -5.795 2.842 2.007 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.424 4.339 2.705 1.00 0.00 H new ATOM 748 N LEU A 51 -9.351 1.551 -1.810 1.00 0.00 N ATOM 749 CA LEU A 51 -9.399 1.517 -3.309 1.00 0.00 C ATOM 750 C LEU A 51 -10.412 2.518 -3.893 1.00 0.00 C ATOM 751 O LEU A 51 -10.595 2.576 -5.095 1.00 0.00 O ATOM 752 CB LEU A 51 -9.829 0.086 -3.647 1.00 0.00 C ATOM 753 CG LEU A 51 -8.597 -0.818 -3.733 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.979 -2.243 -3.328 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.065 -0.821 -5.170 1.00 0.00 C ATOM 0 H LEU A 51 -10.258 1.609 -1.348 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.434 1.795 -3.734 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.513 -0.288 -2.885 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.368 0.073 -4.594 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.825 -0.444 -3.060 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.101 -2.886 -3.389 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -9.357 -2.242 -2.306 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.751 -2.618 -4.000 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.188 -1.465 -5.232 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.837 -1.194 -5.843 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.792 0.194 -5.459 1.00 0.00 H new ATOM 767 N GLY A 52 -11.075 3.300 -3.074 1.00 0.00 N ATOM 768 CA GLY A 52 -12.071 4.275 -3.615 1.00 0.00 C ATOM 769 C GLY A 52 -13.343 3.536 -4.067 1.00 0.00 C ATOM 770 O GLY A 52 -14.091 4.029 -4.890 1.00 0.00 O ATOM 0 H GLY A 52 -10.969 3.304 -2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.321 5.012 -2.852 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.639 4.819 -4.455 1.00 0.00 H new ATOM 774 N ARG A 53 -13.592 2.357 -3.539 1.00 0.00 N ATOM 775 CA ARG A 53 -14.810 1.590 -3.943 1.00 0.00 C ATOM 776 C ARG A 53 -15.818 1.525 -2.794 1.00 0.00 C ATOM 777 O ARG A 53 -15.451 1.439 -1.639 1.00 0.00 O ATOM 778 CB ARG A 53 -14.310 0.188 -4.297 1.00 0.00 C ATOM 779 CG ARG A 53 -14.023 0.113 -5.801 1.00 0.00 C ATOM 780 CD ARG A 53 -15.201 -0.556 -6.522 1.00 0.00 C ATOM 781 NE ARG A 53 -16.297 0.462 -6.534 1.00 0.00 N ATOM 782 CZ ARG A 53 -16.203 1.527 -7.292 1.00 0.00 C ATOM 783 NH1 ARG A 53 -15.951 1.401 -8.570 1.00 0.00 N ATOM 784 NH2 ARG A 53 -16.371 2.717 -6.773 1.00 0.00 N ATOM 0 H ARG A 53 -13.002 1.896 -2.846 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.322 2.063 -4.781 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.407 -0.041 -3.732 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -15.057 -0.557 -4.021 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.862 1.114 -6.200 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.108 -0.452 -5.978 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.926 -0.847 -7.536 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.514 -1.462 -6.004 1.00 0.00 H new ATOM 0 HE ARG A 53 -17.122 0.327 -5.949 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.828 0.474 -8.976 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -15.878 2.230 -9.160 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -16.575 2.815 -5.778 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -16.298 3.546 -7.363 1.00 0.00 H new ATOM 798 N CYS A 54 -17.088 1.577 -3.116 1.00 0.00 N ATOM 799 CA CYS A 54 -18.165 1.530 -2.073 1.00 0.00 C ATOM 800 C CYS A 54 -18.023 2.738 -1.148 1.00 0.00 C ATOM 801 O CYS A 54 -17.960 2.619 0.062 1.00 0.00 O ATOM 802 CB CYS A 54 -17.963 0.211 -1.313 1.00 0.00 C ATOM 803 SG CYS A 54 -18.255 -1.182 -2.433 1.00 0.00 S ATOM 0 H CYS A 54 -17.431 1.651 -4.074 1.00 0.00 H new ATOM 0 HA CYS A 54 -19.166 1.569 -2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.951 0.162 -0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.646 0.159 -0.465 1.00 0.00 H new ATOM 808 N CYS A 55 -17.950 3.904 -1.731 1.00 0.00 N ATOM 809 CA CYS A 55 -17.781 5.149 -0.933 1.00 0.00 C ATOM 810 C CYS A 55 -19.124 5.854 -0.680 1.00 0.00 C ATOM 811 O CYS A 55 -19.210 6.735 0.156 1.00 0.00 O ATOM 812 CB CYS A 55 -16.870 6.020 -1.796 1.00 0.00 C ATOM 813 SG CYS A 55 -15.163 5.432 -1.660 1.00 0.00 S ATOM 0 H CYS A 55 -18.001 4.047 -2.740 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.369 4.946 0.055 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.195 5.986 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.934 7.060 -1.476 1.00 0.00 H new ATOM 818 N HIS A 56 -20.168 5.490 -1.388 1.00 0.00 N ATOM 819 CA HIS A 56 -21.484 6.159 -1.175 1.00 0.00 C ATOM 820 C HIS A 56 -22.581 5.130 -0.860 1.00 0.00 C ATOM 821 O HIS A 56 -23.689 5.223 -1.353 1.00 0.00 O ATOM 822 CB HIS A 56 -21.772 6.883 -2.493 1.00 0.00 C ATOM 823 CG HIS A 56 -22.521 8.158 -2.214 1.00 0.00 C ATOM 824 ND1 HIS A 56 -22.032 9.130 -1.355 1.00 0.00 N ATOM 825 CD2 HIS A 56 -23.725 8.634 -2.673 1.00 0.00 C ATOM 826 CE1 HIS A 56 -22.930 10.132 -1.323 1.00 0.00 C ATOM 827 NE2 HIS A 56 -23.981 9.881 -2.109 1.00 0.00 N ATOM 0 H HIS A 56 -20.162 4.761 -2.101 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.463 6.844 -0.327 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.838 7.103 -3.010 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.358 6.242 -3.152 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -24.374 8.119 -3.366 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -22.815 11.030 -0.734 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -24.796 10.475 -2.263 1.00 0.00 H new ATOM 835 N VAL A 57 -22.284 4.159 -0.030 1.00 0.00 N ATOM 836 CA VAL A 57 -23.312 3.136 0.328 1.00 0.00 C ATOM 837 C VAL A 57 -23.804 3.377 1.760 1.00 0.00 C ATOM 838 O VAL A 57 -23.041 3.306 2.708 1.00 0.00 O ATOM 839 CB VAL A 57 -22.600 1.783 0.208 1.00 0.00 C ATOM 840 CG1 VAL A 57 -23.474 0.678 0.813 1.00 0.00 C ATOM 841 CG2 VAL A 57 -22.349 1.474 -1.269 1.00 0.00 C ATOM 0 H VAL A 57 -21.374 4.032 0.414 1.00 0.00 H new ATOM 0 HA VAL A 57 -24.187 3.178 -0.320 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.652 1.827 0.745 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -22.962 -0.280 0.724 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.658 0.895 1.865 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -24.424 0.633 0.280 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -21.843 0.513 -1.359 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -23.301 1.434 -1.799 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -21.724 2.255 -1.703 1.00 0.00 H new