USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 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 Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0.0134 K(o=0.013,f=-1.3) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -1.59 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HE2:sc= 0.237 K(o=0.24,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.342 -5.985 -3.930 1.00 0.00 N ATOM 489 CA PRO A 33 -17.444 -5.947 -4.927 1.00 0.00 C ATOM 490 C PRO A 33 -17.874 -4.497 -5.197 1.00 0.00 C ATOM 491 O PRO A 33 -18.173 -3.750 -4.284 1.00 0.00 O ATOM 492 CB PRO A 33 -18.563 -6.740 -4.256 1.00 0.00 C ATOM 493 CG PRO A 33 -18.284 -6.641 -2.791 1.00 0.00 C ATOM 494 CD PRO A 33 -16.788 -6.531 -2.639 1.00 0.00 C ATOM 0 HA PRO A 33 -17.163 -6.360 -5.896 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.541 -6.326 -4.500 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.565 -7.778 -4.588 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -18.781 -5.772 -2.361 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -18.663 -7.518 -2.265 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -16.517 -5.874 -1.812 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.334 -7.501 -2.437 1.00 0.00 H new ATOM 502 N VAL A 34 -17.900 -4.097 -6.445 1.00 0.00 N ATOM 503 CA VAL A 34 -18.307 -2.693 -6.785 1.00 0.00 C ATOM 504 C VAL A 34 -19.762 -2.437 -6.357 1.00 0.00 C ATOM 505 O VAL A 34 -20.118 -1.334 -5.988 1.00 0.00 O ATOM 506 CB VAL A 34 -18.159 -2.586 -8.309 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.661 -1.220 -8.786 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.684 -2.742 -8.695 1.00 0.00 C ATOM 0 H VAL A 34 -17.657 -4.681 -7.245 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.695 -1.953 -6.269 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.748 -3.374 -8.779 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.553 -1.150 -9.868 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.711 -1.104 -8.518 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -18.076 -0.432 -8.312 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.581 -2.666 -9.777 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -16.098 -1.956 -8.219 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.322 -3.715 -8.364 1.00 0.00 H new ATOM 518 N SER A 35 -20.598 -3.449 -6.400 1.00 0.00 N ATOM 519 CA SER A 35 -22.027 -3.270 -5.992 1.00 0.00 C ATOM 520 C SER A 35 -22.150 -3.098 -4.468 1.00 0.00 C ATOM 521 O SER A 35 -23.183 -2.690 -3.971 1.00 0.00 O ATOM 522 CB SER A 35 -22.734 -4.550 -6.444 1.00 0.00 C ATOM 523 OG SER A 35 -24.053 -4.235 -6.872 1.00 0.00 O ATOM 0 H SER A 35 -20.351 -4.392 -6.701 1.00 0.00 H new ATOM 0 HA SER A 35 -22.464 -2.377 -6.439 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.178 -5.018 -7.256 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.767 -5.269 -5.625 1.00 0.00 H new ATOM 0 HG SER A 35 -24.507 -5.053 -7.163 1.00 0.00 H new ATOM 529 N CYS A 36 -21.104 -3.408 -3.727 1.00 0.00 N ATOM 530 CA CYS A 36 -21.142 -3.271 -2.234 1.00 0.00 C ATOM 531 C CYS A 36 -22.281 -4.107 -1.631 1.00 0.00 C ATOM 532 O CYS A 36 -22.837 -3.763 -0.604 1.00 0.00 O ATOM 533 CB CYS A 36 -21.359 -1.779 -1.957 1.00 0.00 C ATOM 534 SG CYS A 36 -20.144 -0.800 -2.876 1.00 0.00 S ATOM 0 H CYS A 36 -20.219 -3.753 -4.100 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.220 -3.634 -1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.368 -1.489 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.266 -1.581 -0.889 1.00 0.00 H new ATOM 539 N ARG A 37 -22.626 -5.206 -2.256 1.00 0.00 N ATOM 540 CA ARG A 37 -23.719 -6.068 -1.716 1.00 0.00 C ATOM 541 C ARG A 37 -23.126 -7.328 -1.079 1.00 0.00 C ATOM 542 O ARG A 37 -22.187 -7.909 -1.591 1.00 0.00 O ATOM 543 CB ARG A 37 -24.588 -6.433 -2.922 1.00 0.00 C ATOM 544 CG ARG A 37 -25.210 -5.164 -3.512 1.00 0.00 C ATOM 545 CD ARG A 37 -26.512 -5.519 -4.236 1.00 0.00 C ATOM 546 NE ARG A 37 -27.320 -4.265 -4.220 1.00 0.00 N ATOM 547 CZ ARG A 37 -27.041 -3.293 -5.049 1.00 0.00 C ATOM 548 NH1 ARG A 37 -27.584 -3.277 -6.238 1.00 0.00 N ATOM 549 NH2 ARG A 37 -26.220 -2.341 -4.690 1.00 0.00 N ATOM 0 H ARG A 37 -22.196 -5.542 -3.118 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.298 -5.560 -0.945 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -23.986 -6.939 -3.676 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.372 -7.128 -2.621 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -25.408 -4.442 -2.720 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -24.513 -4.694 -4.206 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.318 -5.850 -5.256 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -27.035 -6.331 -3.731 1.00 0.00 H new ATOM 0 HE ARG A 37 -28.092 -4.166 -3.561 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -28.223 -4.021 -6.517 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -27.368 -2.520 -6.887 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -25.796 -2.356 -3.762 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -26.003 -1.583 -5.338 1.00 0.00 H new ATOM 563 N GLY A 38 -23.666 -7.749 0.036 1.00 0.00 N ATOM 564 CA GLY A 38 -23.138 -8.970 0.718 1.00 0.00 C ATOM 565 C GLY A 38 -22.005 -8.602 1.692 1.00 0.00 C ATOM 566 O GLY A 38 -21.443 -9.466 2.339 1.00 0.00 O ATOM 0 H GLY A 38 -24.452 -7.299 0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -23.943 -9.467 1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -22.770 -9.677 -0.025 1.00 0.00 H new ATOM 570 N ILE A 39 -21.667 -7.336 1.812 1.00 0.00 N ATOM 571 CA ILE A 39 -20.577 -6.934 2.753 1.00 0.00 C ATOM 572 C ILE A 39 -21.141 -6.041 3.862 1.00 0.00 C ATOM 573 O ILE A 39 -22.189 -5.439 3.719 1.00 0.00 O ATOM 574 CB ILE A 39 -19.539 -6.176 1.909 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.145 -4.873 1.368 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.088 -7.057 0.738 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.100 -4.127 0.533 1.00 0.00 C ATOM 0 H ILE A 39 -22.100 -6.568 1.299 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.125 -7.798 3.239 1.00 0.00 H new ATOM 0 HB ILE A 39 -18.681 -5.934 2.536 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.022 -5.093 0.759 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.480 -4.246 2.194 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -18.352 -6.519 0.140 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -18.642 -7.974 1.123 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -19.949 -7.305 0.117 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -19.533 -3.203 0.150 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.236 -3.893 1.156 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -18.786 -4.754 -0.302 1.00 0.00 H new ATOM 589 N SER A 40 -20.451 -5.963 4.966 1.00 0.00 N ATOM 590 CA SER A 40 -20.930 -5.125 6.102 1.00 0.00 C ATOM 591 C SER A 40 -20.597 -3.652 5.863 1.00 0.00 C ATOM 592 O SER A 40 -19.785 -3.320 5.019 1.00 0.00 O ATOM 593 CB SER A 40 -20.173 -5.641 7.329 1.00 0.00 C ATOM 594 OG SER A 40 -20.193 -7.063 7.336 1.00 0.00 O ATOM 0 H SER A 40 -19.569 -6.448 5.131 1.00 0.00 H new ATOM 0 HA SER A 40 -22.011 -5.192 6.224 1.00 0.00 H new ATOM 0 HB2 SER A 40 -19.144 -5.281 7.312 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.631 -5.256 8.240 1.00 0.00 H new ATOM 0 HG SER A 40 -19.707 -7.393 8.120 1.00 0.00 H new ATOM 600 N PHE A 41 -21.208 -2.768 6.614 1.00 0.00 N ATOM 601 CA PHE A 41 -20.918 -1.311 6.452 1.00 0.00 C ATOM 602 C PHE A 41 -19.421 -1.066 6.667 1.00 0.00 C ATOM 603 O PHE A 41 -18.769 -0.423 5.868 1.00 0.00 O ATOM 604 CB PHE A 41 -21.745 -0.613 7.538 1.00 0.00 C ATOM 605 CG PHE A 41 -21.611 0.886 7.398 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.244 1.551 6.342 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.854 1.611 8.327 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.121 2.940 6.214 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.730 2.999 8.199 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.364 3.663 7.144 1.00 0.00 C ATOM 0 H PHE A 41 -21.896 -2.994 7.333 1.00 0.00 H new ATOM 0 HA PHE A 41 -21.171 -0.938 5.459 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.792 -0.903 7.454 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.406 -0.927 8.525 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -22.828 0.993 5.625 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -20.366 1.099 9.143 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -22.609 3.453 5.399 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -20.145 3.557 8.915 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.270 4.734 7.046 1.00 0.00 H new ATOM 620 N SER A 42 -18.873 -1.597 7.735 1.00 0.00 N ATOM 621 CA SER A 42 -17.412 -1.420 8.005 1.00 0.00 C ATOM 622 C SER A 42 -16.595 -2.044 6.868 1.00 0.00 C ATOM 623 O SER A 42 -15.581 -1.511 6.461 1.00 0.00 O ATOM 624 CB SER A 42 -17.147 -2.152 9.323 1.00 0.00 C ATOM 625 OG SER A 42 -15.998 -1.595 9.950 1.00 0.00 O ATOM 0 H SER A 42 -19.376 -2.146 8.432 1.00 0.00 H new ATOM 0 HA SER A 42 -17.129 -0.369 8.069 1.00 0.00 H new ATOM 0 HB2 SER A 42 -18.012 -2.065 9.981 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.994 -3.215 9.137 1.00 0.00 H new ATOM 0 HG SER A 42 -15.828 -2.061 10.795 1.00 0.00 H new ATOM 631 N GLN A 43 -17.040 -3.159 6.341 1.00 0.00 N ATOM 632 CA GLN A 43 -16.300 -3.807 5.216 1.00 0.00 C ATOM 633 C GLN A 43 -16.332 -2.892 3.986 1.00 0.00 C ATOM 634 O GLN A 43 -15.328 -2.687 3.328 1.00 0.00 O ATOM 635 CB GLN A 43 -17.052 -5.112 4.938 1.00 0.00 C ATOM 636 CG GLN A 43 -16.064 -6.197 4.505 1.00 0.00 C ATOM 637 CD GLN A 43 -16.651 -7.577 4.813 1.00 0.00 C ATOM 638 OE1 GLN A 43 -17.801 -7.841 4.518 1.00 0.00 O ATOM 639 NE2 GLN A 43 -15.908 -8.477 5.399 1.00 0.00 N ATOM 0 H GLN A 43 -17.883 -3.647 6.642 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.253 -3.992 5.456 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.588 -5.431 5.832 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.797 -4.954 4.159 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.855 -6.109 3.439 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.116 -6.069 5.027 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -14.943 -8.259 5.648 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -16.293 -9.398 5.608 1.00 0.00 H new ATOM 648 N ALA A 44 -17.478 -2.325 3.690 1.00 0.00 N ATOM 649 CA ALA A 44 -17.586 -1.404 2.518 1.00 0.00 C ATOM 650 C ALA A 44 -16.811 -0.112 2.804 1.00 0.00 C ATOM 651 O ALA A 44 -16.167 0.443 1.932 1.00 0.00 O ATOM 652 CB ALA A 44 -19.084 -1.120 2.369 1.00 0.00 C ATOM 0 H ALA A 44 -18.344 -2.462 4.212 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.169 -1.833 1.607 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.245 -0.448 1.526 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.616 -2.055 2.194 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.458 -0.654 3.281 1.00 0.00 H new ATOM 658 N ARG A 45 -16.856 0.353 4.030 1.00 0.00 N ATOM 659 CA ARG A 45 -16.113 1.594 4.400 1.00 0.00 C ATOM 660 C ARG A 45 -14.601 1.331 4.341 1.00 0.00 C ATOM 661 O ARG A 45 -13.828 2.184 3.945 1.00 0.00 O ATOM 662 CB ARG A 45 -16.548 1.908 5.836 1.00 0.00 C ATOM 663 CG ARG A 45 -16.373 3.403 6.112 1.00 0.00 C ATOM 664 CD ARG A 45 -17.736 4.032 6.424 1.00 0.00 C ATOM 665 NE ARG A 45 -17.710 5.367 5.760 1.00 0.00 N ATOM 666 CZ ARG A 45 -17.113 6.377 6.338 1.00 0.00 C ATOM 667 NH1 ARG A 45 -17.780 7.145 7.161 1.00 0.00 N ATOM 668 NH2 ARG A 45 -15.852 6.617 6.092 1.00 0.00 N ATOM 0 H ARG A 45 -17.379 -0.078 4.792 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.324 2.423 3.724 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -17.589 1.621 5.982 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.955 1.326 6.542 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -15.693 3.551 6.951 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -15.925 3.893 5.247 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -18.551 3.417 6.041 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.888 4.129 7.499 1.00 0.00 H new ATOM 0 HE ARG A 45 -18.159 5.493 4.853 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -18.764 6.956 7.351 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -17.316 7.933 7.613 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -15.334 6.017 5.450 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -15.385 7.404 6.542 1.00 0.00 H new ATOM 682 N SER A 46 -14.184 0.148 4.733 1.00 0.00 N ATOM 683 CA SER A 46 -12.730 -0.197 4.710 1.00 0.00 C ATOM 684 C SER A 46 -12.191 -0.205 3.274 1.00 0.00 C ATOM 685 O SER A 46 -11.104 0.276 3.017 1.00 0.00 O ATOM 686 CB SER A 46 -12.645 -1.598 5.323 1.00 0.00 C ATOM 687 OG SER A 46 -11.292 -1.893 5.645 1.00 0.00 O ATOM 0 H SER A 46 -14.795 -0.596 5.070 1.00 0.00 H new ATOM 0 HA SER A 46 -12.133 0.530 5.260 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.263 -1.653 6.219 1.00 0.00 H new ATOM 0 HB3 SER A 46 -13.033 -2.337 4.622 1.00 0.00 H new ATOM 0 HG SER A 46 -11.237 -2.789 6.039 1.00 0.00 H new ATOM 693 N CYS A 47 -12.932 -0.752 2.334 1.00 0.00 N ATOM 694 CA CYS A 47 -12.435 -0.787 0.922 1.00 0.00 C ATOM 695 C CYS A 47 -12.428 0.614 0.303 1.00 0.00 C ATOM 696 O CYS A 47 -11.561 0.935 -0.483 1.00 0.00 O ATOM 697 CB CYS A 47 -13.390 -1.698 0.150 1.00 0.00 C ATOM 698 SG CYS A 47 -12.774 -1.876 -1.542 1.00 0.00 S ATOM 0 H CYS A 47 -13.850 -1.171 2.484 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.410 -1.156 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.457 -2.673 0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.395 -1.276 0.145 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.572 -2.650 -2.215 1.00 0.00 H new ATOM 703 N CYS A 48 -13.378 1.451 0.643 1.00 0.00 N ATOM 704 CA CYS A 48 -13.398 2.830 0.058 1.00 0.00 C ATOM 705 C CYS A 48 -12.090 3.562 0.382 1.00 0.00 C ATOM 706 O CYS A 48 -11.539 4.259 -0.448 1.00 0.00 O ATOM 707 CB CYS A 48 -14.582 3.539 0.711 1.00 0.00 C ATOM 708 SG CYS A 48 -14.679 5.243 0.103 1.00 0.00 S ATOM 0 H CYS A 48 -14.135 1.242 1.294 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.494 2.808 -1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.507 3.008 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.469 3.535 1.795 1.00 0.00 H new ATOM 713 N SER A 49 -11.592 3.405 1.583 1.00 0.00 N ATOM 714 CA SER A 49 -10.321 4.090 1.967 1.00 0.00 C ATOM 715 C SER A 49 -9.093 3.280 1.520 1.00 0.00 C ATOM 716 O SER A 49 -7.986 3.783 1.516 1.00 0.00 O ATOM 717 CB SER A 49 -10.368 4.189 3.494 1.00 0.00 C ATOM 718 OG SER A 49 -10.059 5.519 3.889 1.00 0.00 O ATOM 0 H SER A 49 -12.012 2.831 2.314 1.00 0.00 H new ATOM 0 HA SER A 49 -10.233 5.066 1.490 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.357 3.910 3.858 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.657 3.492 3.937 1.00 0.00 H new ATOM 0 HG SER A 49 -10.090 5.586 4.866 1.00 0.00 H new ATOM 724 N ARG A 50 -9.272 2.034 1.154 1.00 0.00 N ATOM 725 CA ARG A 50 -8.107 1.202 0.721 1.00 0.00 C ATOM 726 C ARG A 50 -8.045 1.086 -0.812 1.00 0.00 C ATOM 727 O ARG A 50 -6.976 0.956 -1.381 1.00 0.00 O ATOM 728 CB ARG A 50 -8.354 -0.172 1.355 1.00 0.00 C ATOM 729 CG ARG A 50 -7.217 -1.132 0.984 1.00 0.00 C ATOM 730 CD ARG A 50 -5.969 -0.801 1.810 1.00 0.00 C ATOM 731 NE ARG A 50 -4.823 -1.009 0.878 1.00 0.00 N ATOM 732 CZ ARG A 50 -3.975 -0.040 0.656 1.00 0.00 C ATOM 733 NH1 ARG A 50 -4.322 0.967 -0.103 1.00 0.00 N ATOM 734 NH2 ARG A 50 -2.784 -0.080 1.194 1.00 0.00 N ATOM 0 H ARG A 50 -10.174 1.558 1.137 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.158 1.640 1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.420 -0.075 2.439 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -9.307 -0.574 1.012 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -7.523 -2.162 1.168 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.993 -1.051 -0.080 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -5.999 0.225 2.176 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.890 -1.449 2.683 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.701 -1.909 0.413 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -5.253 0.995 -0.520 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -3.662 1.725 -0.278 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -2.518 -0.867 1.786 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -2.121 0.676 1.022 1.00 0.00 H new ATOM 748 N LEU A 51 -9.173 1.113 -1.482 1.00 0.00 N ATOM 749 CA LEU A 51 -9.167 0.981 -2.975 1.00 0.00 C ATOM 750 C LEU A 51 -10.078 2.018 -3.657 1.00 0.00 C ATOM 751 O LEU A 51 -10.163 2.058 -4.871 1.00 0.00 O ATOM 752 CB LEU A 51 -9.695 -0.434 -3.238 1.00 0.00 C ATOM 753 CG LEU A 51 -8.528 -1.424 -3.275 1.00 0.00 C ATOM 754 CD1 LEU A 51 -9.000 -2.789 -2.766 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.021 -1.567 -4.713 1.00 0.00 C ATOM 0 H LEU A 51 -10.096 1.220 -1.061 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.170 1.152 -3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.401 -0.719 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.236 -0.460 -4.184 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.722 -1.056 -2.640 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.169 -3.494 -2.792 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -9.360 -2.691 -1.742 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.807 -3.155 -3.401 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.190 -2.272 -4.737 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.827 -1.934 -5.348 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.684 -0.597 -5.078 1.00 0.00 H new ATOM 767 N GLY A 52 -10.762 2.849 -2.906 1.00 0.00 N ATOM 768 CA GLY A 52 -11.662 3.863 -3.540 1.00 0.00 C ATOM 769 C GLY A 52 -12.956 3.191 -4.031 1.00 0.00 C ATOM 770 O GLY A 52 -13.624 3.696 -4.914 1.00 0.00 O ATOM 0 H GLY A 52 -10.736 2.869 -1.887 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.901 4.648 -2.822 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.152 4.341 -4.376 1.00 0.00 H new ATOM 774 N ARG A 53 -13.317 2.058 -3.471 1.00 0.00 N ATOM 775 CA ARG A 53 -14.566 1.360 -3.911 1.00 0.00 C ATOM 776 C ARG A 53 -15.606 1.360 -2.786 1.00 0.00 C ATOM 777 O ARG A 53 -15.269 1.407 -1.620 1.00 0.00 O ATOM 778 CB ARG A 53 -14.137 -0.072 -4.239 1.00 0.00 C ATOM 779 CG ARG A 53 -13.719 -0.164 -5.710 1.00 0.00 C ATOM 780 CD ARG A 53 -14.918 0.154 -6.613 1.00 0.00 C ATOM 781 NE ARG A 53 -14.584 1.457 -7.263 1.00 0.00 N ATOM 782 CZ ARG A 53 -15.535 2.301 -7.569 1.00 0.00 C ATOM 783 NH1 ARG A 53 -16.340 2.042 -8.570 1.00 0.00 N ATOM 784 NH2 ARG A 53 -15.677 3.404 -6.880 1.00 0.00 N ATOM 0 H ARG A 53 -12.799 1.588 -2.728 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.025 1.854 -4.768 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.308 -0.369 -3.597 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.957 -0.762 -4.041 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.906 0.534 -5.911 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.343 -1.163 -5.929 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -15.070 -0.629 -7.356 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.839 0.227 -6.034 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.612 1.689 -7.469 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -16.224 1.184 -9.109 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -17.082 2.699 -8.810 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -15.046 3.606 -6.104 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -16.419 4.062 -7.119 1.00 0.00 H new ATOM 798 N CYS A 54 -16.869 1.322 -3.140 1.00 0.00 N ATOM 799 CA CYS A 54 -17.962 1.339 -2.114 1.00 0.00 C ATOM 800 C CYS A 54 -17.846 2.622 -1.296 1.00 0.00 C ATOM 801 O CYS A 54 -17.761 2.605 -0.082 1.00 0.00 O ATOM 802 CB CYS A 54 -17.750 0.093 -1.240 1.00 0.00 C ATOM 803 SG CYS A 54 -18.360 -1.372 -2.115 1.00 0.00 S ATOM 0 H CYS A 54 -17.193 1.279 -4.106 1.00 0.00 H new ATOM 0 HA CYS A 54 -18.957 1.319 -2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.692 -0.024 -1.007 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.275 0.208 -0.292 1.00 0.00 H new ATOM 808 N CYS A 55 -17.815 3.736 -1.975 1.00 0.00 N ATOM 809 CA CYS A 55 -17.673 5.046 -1.288 1.00 0.00 C ATOM 810 C CYS A 55 -19.007 5.813 -1.256 1.00 0.00 C ATOM 811 O CYS A 55 -19.046 6.973 -0.890 1.00 0.00 O ATOM 812 CB CYS A 55 -16.639 5.788 -2.134 1.00 0.00 C ATOM 813 SG CYS A 55 -15.006 5.049 -1.880 1.00 0.00 S ATOM 0 H CYS A 55 -17.883 3.792 -2.991 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.374 4.939 -0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -16.912 5.738 -3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.619 6.843 -1.860 1.00 0.00 H new ATOM 818 N HIS A 56 -20.096 5.182 -1.633 1.00 0.00 N ATOM 819 CA HIS A 56 -21.412 5.881 -1.620 1.00 0.00 C ATOM 820 C HIS A 56 -22.541 4.899 -1.260 1.00 0.00 C ATOM 821 O HIS A 56 -23.578 4.872 -1.897 1.00 0.00 O ATOM 822 CB HIS A 56 -21.580 6.404 -3.048 1.00 0.00 C ATOM 823 CG HIS A 56 -22.452 7.629 -3.039 1.00 0.00 C ATOM 824 ND1 HIS A 56 -23.806 7.570 -2.749 1.00 0.00 N ATOM 825 CD2 HIS A 56 -22.178 8.952 -3.281 1.00 0.00 C ATOM 826 CE1 HIS A 56 -24.291 8.822 -2.822 1.00 0.00 C ATOM 827 NE2 HIS A 56 -23.341 9.703 -3.143 1.00 0.00 N ATOM 0 H HIS A 56 -20.125 4.212 -1.948 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.454 6.680 -0.880 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.606 6.642 -3.475 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.025 5.634 -3.678 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -24.338 6.730 -2.522 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -21.208 9.349 -3.539 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -25.324 9.083 -2.643 1.00 0.00 H new ATOM 835 N VAL A 57 -22.347 4.092 -0.244 1.00 0.00 N ATOM 836 CA VAL A 57 -23.409 3.115 0.152 1.00 0.00 C ATOM 837 C VAL A 57 -24.101 3.573 1.444 1.00 0.00 C ATOM 838 O VAL A 57 -23.460 3.830 2.447 1.00 0.00 O ATOM 839 CB VAL A 57 -22.674 1.787 0.361 1.00 0.00 C ATOM 840 CG1 VAL A 57 -23.638 0.742 0.933 1.00 0.00 C ATOM 841 CG2 VAL A 57 -22.133 1.292 -0.983 1.00 0.00 C ATOM 0 H VAL A 57 -21.502 4.068 0.326 1.00 0.00 H new ATOM 0 HA VAL A 57 -24.191 3.026 -0.602 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.851 1.938 1.059 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -23.109 -0.200 1.079 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -24.028 1.091 1.889 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -24.464 0.590 0.238 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -21.609 0.347 -0.839 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -22.961 1.146 -1.677 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -21.443 2.030 -1.392 1.00 0.00 H new