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 Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0.00838 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0416 X(o=-0.042,f=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -1.43 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 -16.498 -5.861 -4.052 1.00 0.00 N ATOM 489 CA PRO A 33 -17.295 -5.825 -5.310 1.00 0.00 C ATOM 490 C PRO A 33 -17.743 -4.389 -5.633 1.00 0.00 C ATOM 491 O PRO A 33 -18.099 -3.632 -4.751 1.00 0.00 O ATOM 492 CB PRO A 33 -18.501 -6.709 -4.991 1.00 0.00 C ATOM 493 CG PRO A 33 -18.631 -6.666 -3.501 1.00 0.00 C ATOM 494 CD PRO A 33 -17.247 -6.469 -2.943 1.00 0.00 C ATOM 0 HA PRO A 33 -16.733 -6.166 -6.179 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.403 -6.336 -5.477 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.347 -7.729 -5.344 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.289 -5.853 -3.195 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -19.070 -7.590 -3.126 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -17.259 -5.821 -2.067 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.803 -7.415 -2.633 1.00 0.00 H new ATOM 502 N VAL A 34 -17.734 -4.016 -6.892 1.00 0.00 N ATOM 503 CA VAL A 34 -18.169 -2.632 -7.278 1.00 0.00 C ATOM 504 C VAL A 34 -19.667 -2.442 -6.985 1.00 0.00 C ATOM 505 O VAL A 34 -20.120 -1.341 -6.735 1.00 0.00 O ATOM 506 CB VAL A 34 -17.887 -2.520 -8.785 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.700 -1.369 -9.390 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.399 -2.245 -9.007 1.00 0.00 C ATOM 0 H VAL A 34 -17.444 -4.609 -7.670 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.639 -1.864 -6.714 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.170 -3.456 -9.266 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.492 -1.299 -10.458 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.763 -1.556 -9.238 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -18.423 -0.433 -8.904 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.199 -2.166 -10.076 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -16.124 -1.311 -8.516 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -15.812 -3.062 -8.588 1.00 0.00 H new ATOM 518 N SER A 35 -20.435 -3.508 -7.014 1.00 0.00 N ATOM 519 CA SER A 35 -21.902 -3.396 -6.735 1.00 0.00 C ATOM 520 C SER A 35 -22.156 -2.963 -5.281 1.00 0.00 C ATOM 521 O SER A 35 -23.235 -2.508 -4.950 1.00 0.00 O ATOM 522 CB SER A 35 -22.461 -4.799 -6.983 1.00 0.00 C ATOM 523 OG SER A 35 -23.778 -4.695 -7.510 1.00 0.00 O ATOM 0 H SER A 35 -20.107 -4.452 -7.219 1.00 0.00 H new ATOM 0 HA SER A 35 -22.377 -2.645 -7.366 1.00 0.00 H new ATOM 0 HB2 SER A 35 -21.820 -5.340 -7.679 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.473 -5.368 -6.053 1.00 0.00 H new ATOM 0 HG SER A 35 -24.138 -5.592 -7.671 1.00 0.00 H new ATOM 529 N CYS A 36 -21.172 -3.104 -4.413 1.00 0.00 N ATOM 530 CA CYS A 36 -21.342 -2.705 -2.975 1.00 0.00 C ATOM 531 C CYS A 36 -22.507 -3.465 -2.321 1.00 0.00 C ATOM 532 O CYS A 36 -23.116 -2.989 -1.377 1.00 0.00 O ATOM 533 CB CYS A 36 -21.620 -1.196 -2.997 1.00 0.00 C ATOM 534 SG CYS A 36 -20.140 -0.310 -3.553 1.00 0.00 S ATOM 0 H CYS A 36 -20.253 -3.481 -4.644 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.455 -2.945 -2.388 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.456 -0.980 -3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.908 -0.855 -2.002 1.00 0.00 H new ATOM 539 N ARG A 37 -22.812 -4.645 -2.806 1.00 0.00 N ATOM 540 CA ARG A 37 -23.926 -5.437 -2.207 1.00 0.00 C ATOM 541 C ARG A 37 -23.370 -6.706 -1.556 1.00 0.00 C ATOM 542 O ARG A 37 -22.386 -7.266 -2.005 1.00 0.00 O ATOM 543 CB ARG A 37 -24.855 -5.785 -3.371 1.00 0.00 C ATOM 544 CG ARG A 37 -25.627 -4.536 -3.808 1.00 0.00 C ATOM 545 CD ARG A 37 -27.090 -4.649 -3.367 1.00 0.00 C ATOM 546 NE ARG A 37 -27.177 -3.875 -2.092 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.251 -3.180 -1.820 1.00 0.00 C ATOM 548 NH1 ARG A 37 -29.393 -3.787 -1.629 1.00 0.00 N ATOM 549 NH2 ARG A 37 -28.178 -1.877 -1.740 1.00 0.00 N ATOM 0 H ARG A 37 -22.336 -5.091 -3.590 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.455 -4.883 -1.431 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.275 -6.177 -4.207 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.551 -6.568 -3.071 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -25.174 -3.646 -3.371 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -25.572 -4.423 -4.891 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -27.761 -4.240 -4.122 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -27.376 -5.690 -3.216 1.00 0.00 H new ATOM 0 HE ARG A 37 -26.398 -3.889 -1.433 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -29.447 -4.804 -1.692 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -30.230 -3.244 -1.417 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -27.286 -1.406 -1.890 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -29.013 -1.331 -1.528 1.00 0.00 H new ATOM 563 N GLY A 38 -23.989 -7.159 -0.497 1.00 0.00 N ATOM 564 CA GLY A 38 -23.496 -8.387 0.195 1.00 0.00 C ATOM 565 C GLY A 38 -22.190 -8.077 0.943 1.00 0.00 C ATOM 566 O GLY A 38 -21.349 -8.939 1.111 1.00 0.00 O ATOM 0 H GLY A 38 -24.816 -6.731 -0.081 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -24.249 -8.748 0.895 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -23.329 -9.182 -0.532 1.00 0.00 H new ATOM 570 N ILE A 39 -22.020 -6.857 1.400 1.00 0.00 N ATOM 571 CA ILE A 39 -20.774 -6.498 2.144 1.00 0.00 C ATOM 572 C ILE A 39 -21.135 -5.917 3.512 1.00 0.00 C ATOM 573 O ILE A 39 -22.215 -5.388 3.710 1.00 0.00 O ATOM 574 CB ILE A 39 -20.042 -5.445 1.294 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.843 -4.135 1.272 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.864 -5.961 -0.138 1.00 0.00 C ATOM 577 CD1 ILE A 39 -20.102 -3.091 0.433 1.00 0.00 C ATOM 0 H ILE A 39 -22.691 -6.097 1.289 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.144 -7.372 2.309 1.00 0.00 H new ATOM 0 HB ILE A 39 -19.063 -5.258 1.734 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.835 -4.311 0.857 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.983 -3.766 2.288 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -19.345 -5.210 -0.734 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -19.279 -6.880 -0.123 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -20.842 -6.160 -0.577 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -20.673 -2.163 0.420 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -19.119 -2.906 0.867 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.985 -3.460 -0.586 1.00 0.00 H new ATOM 589 N SER A 40 -20.233 -6.004 4.450 1.00 0.00 N ATOM 590 CA SER A 40 -20.504 -5.452 5.805 1.00 0.00 C ATOM 591 C SER A 40 -20.234 -3.947 5.804 1.00 0.00 C ATOM 592 O SER A 40 -19.488 -3.447 4.982 1.00 0.00 O ATOM 593 CB SER A 40 -19.525 -6.170 6.740 1.00 0.00 C ATOM 594 OG SER A 40 -19.394 -7.530 6.342 1.00 0.00 O ATOM 0 H SER A 40 -19.316 -6.436 4.335 1.00 0.00 H new ATOM 0 HA SER A 40 -21.538 -5.602 6.117 1.00 0.00 H new ATOM 0 HB2 SER A 40 -18.553 -5.677 6.713 1.00 0.00 H new ATOM 0 HB3 SER A 40 -19.882 -6.114 7.768 1.00 0.00 H new ATOM 0 HG SER A 40 -18.766 -7.987 6.940 1.00 0.00 H new ATOM 600 N PHE A 41 -20.824 -3.222 6.720 1.00 0.00 N ATOM 601 CA PHE A 41 -20.586 -1.746 6.774 1.00 0.00 C ATOM 602 C PHE A 41 -19.086 -1.470 6.934 1.00 0.00 C ATOM 603 O PHE A 41 -18.546 -0.567 6.324 1.00 0.00 O ATOM 604 CB PHE A 41 -21.364 -1.255 7.999 1.00 0.00 C ATOM 605 CG PHE A 41 -21.569 0.240 7.910 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.477 0.773 6.985 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.849 1.094 8.754 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.665 2.158 6.908 1.00 0.00 C ATOM 609 CE2 PHE A 41 -21.038 2.478 8.675 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.945 3.010 7.752 1.00 0.00 C ATOM 0 H PHE A 41 -21.458 -3.586 7.431 1.00 0.00 H new ATOM 0 HA PHE A 41 -20.911 -1.238 5.866 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.328 -1.761 8.056 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -20.820 -1.503 8.910 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -23.031 0.115 6.332 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -20.148 0.684 9.466 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -23.366 2.569 6.197 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -20.483 3.136 9.327 1.00 0.00 H new ATOM 0 HZ PHE A 41 -22.089 4.079 7.691 1.00 0.00 H new ATOM 620 N SER A 42 -18.412 -2.255 7.740 1.00 0.00 N ATOM 621 CA SER A 42 -16.942 -2.059 7.931 1.00 0.00 C ATOM 622 C SER A 42 -16.188 -2.453 6.655 1.00 0.00 C ATOM 623 O SER A 42 -15.201 -1.839 6.296 1.00 0.00 O ATOM 624 CB SER A 42 -16.558 -2.982 9.089 1.00 0.00 C ATOM 625 OG SER A 42 -15.367 -2.500 9.701 1.00 0.00 O ATOM 0 H SER A 42 -18.818 -3.024 8.274 1.00 0.00 H new ATOM 0 HA SER A 42 -16.690 -1.020 8.144 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.365 -3.022 9.820 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.407 -3.998 8.724 1.00 0.00 H new ATOM 0 HG SER A 42 -15.120 -3.089 10.444 1.00 0.00 H new ATOM 631 N GLN A 43 -16.655 -3.468 5.960 1.00 0.00 N ATOM 632 CA GLN A 43 -15.973 -3.894 4.699 1.00 0.00 C ATOM 633 C GLN A 43 -16.085 -2.791 3.644 1.00 0.00 C ATOM 634 O GLN A 43 -15.144 -2.517 2.923 1.00 0.00 O ATOM 635 CB GLN A 43 -16.716 -5.155 4.240 1.00 0.00 C ATOM 636 CG GLN A 43 -15.768 -6.047 3.435 1.00 0.00 C ATOM 637 CD GLN A 43 -16.555 -7.202 2.812 1.00 0.00 C ATOM 638 OE1 GLN A 43 -16.673 -8.259 3.400 1.00 0.00 O ATOM 639 NE2 GLN A 43 -17.105 -7.047 1.638 1.00 0.00 N ATOM 0 H GLN A 43 -17.477 -4.016 6.214 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.911 -4.086 4.851 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.097 -5.699 5.104 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.577 -4.880 3.631 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.279 -5.464 2.654 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -14.982 -6.436 4.082 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -17.008 -6.161 1.142 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -17.632 -7.812 1.217 1.00 0.00 H new ATOM 648 N ALA A 44 -17.228 -2.153 3.557 1.00 0.00 N ATOM 649 CA ALA A 44 -17.412 -1.059 2.558 1.00 0.00 C ATOM 650 C ALA A 44 -16.592 0.174 2.962 1.00 0.00 C ATOM 651 O ALA A 44 -16.049 0.868 2.124 1.00 0.00 O ATOM 652 CB ALA A 44 -18.910 -0.747 2.587 1.00 0.00 C ATOM 0 H ALA A 44 -18.043 -2.346 4.139 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.076 -1.346 1.562 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.129 0.051 1.877 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.473 -1.640 2.315 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.196 -0.429 3.590 1.00 0.00 H new ATOM 658 N ARG A 45 -16.491 0.438 4.241 1.00 0.00 N ATOM 659 CA ARG A 45 -15.697 1.616 4.708 1.00 0.00 C ATOM 660 C ARG A 45 -14.198 1.368 4.485 1.00 0.00 C ATOM 661 O ARG A 45 -13.440 2.287 4.230 1.00 0.00 O ATOM 662 CB ARG A 45 -16.001 1.744 6.206 1.00 0.00 C ATOM 663 CG ARG A 45 -16.601 3.123 6.491 1.00 0.00 C ATOM 664 CD ARG A 45 -17.679 3.000 7.572 1.00 0.00 C ATOM 665 NE ARG A 45 -18.729 3.985 7.184 1.00 0.00 N ATOM 666 CZ ARG A 45 -18.675 5.211 7.633 1.00 0.00 C ATOM 667 NH1 ARG A 45 -18.971 5.462 8.882 1.00 0.00 N ATOM 668 NH2 ARG A 45 -18.325 6.184 6.833 1.00 0.00 N ATOM 0 H ARG A 45 -16.925 -0.112 4.983 1.00 0.00 H new ATOM 0 HA ARG A 45 -15.956 2.524 4.164 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -16.696 0.963 6.515 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.088 1.606 6.786 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -15.820 3.810 6.818 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -17.031 3.539 5.580 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -18.083 1.988 7.613 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.275 3.222 8.560 1.00 0.00 H new ATOM 0 HE ARG A 45 -19.490 3.701 6.567 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -19.244 4.701 9.504 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -18.929 6.419 9.234 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -18.094 5.986 5.859 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -18.283 7.141 7.182 1.00 0.00 H new ATOM 682 N SER A 46 -13.770 0.134 4.585 1.00 0.00 N ATOM 683 CA SER A 46 -12.325 -0.182 4.388 1.00 0.00 C ATOM 684 C SER A 46 -11.929 -0.041 2.913 1.00 0.00 C ATOM 685 O SER A 46 -10.875 0.470 2.605 1.00 0.00 O ATOM 686 CB SER A 46 -12.169 -1.634 4.848 1.00 0.00 C ATOM 687 OG SER A 46 -10.787 -1.933 5.008 1.00 0.00 O ATOM 0 H SER A 46 -14.362 -0.669 4.795 1.00 0.00 H new ATOM 0 HA SER A 46 -11.683 0.499 4.947 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.697 -1.788 5.789 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.616 -2.308 4.118 1.00 0.00 H new ATOM 0 HG SER A 46 -10.685 -2.862 5.304 1.00 0.00 H new ATOM 693 N CYS A 47 -12.759 -0.496 2.000 1.00 0.00 N ATOM 694 CA CYS A 47 -12.402 -0.396 0.547 1.00 0.00 C ATOM 695 C CYS A 47 -12.530 1.042 0.028 1.00 0.00 C ATOM 696 O CYS A 47 -11.836 1.428 -0.891 1.00 0.00 O ATOM 697 CB CYS A 47 -13.383 -1.307 -0.187 1.00 0.00 C ATOM 698 SG CYS A 47 -12.763 -1.594 -1.863 1.00 0.00 S ATOM 0 H CYS A 47 -13.661 -0.929 2.197 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.365 -0.691 0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.490 -2.253 0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.371 -0.848 -0.223 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.586 -2.371 -2.503 1.00 0.00 H new ATOM 703 N CYS A 48 -13.406 1.836 0.591 1.00 0.00 N ATOM 704 CA CYS A 48 -13.547 3.243 0.097 1.00 0.00 C ATOM 705 C CYS A 48 -12.212 3.986 0.241 1.00 0.00 C ATOM 706 O CYS A 48 -11.788 4.694 -0.650 1.00 0.00 O ATOM 707 CB CYS A 48 -14.618 3.879 0.984 1.00 0.00 C ATOM 708 SG CYS A 48 -14.843 5.617 0.525 1.00 0.00 S ATOM 0 H CYS A 48 -14.023 1.577 1.361 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.824 3.284 -0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.559 3.340 0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.326 3.805 2.032 1.00 0.00 H new ATOM 713 N SER A 49 -11.544 3.818 1.355 1.00 0.00 N ATOM 714 CA SER A 49 -10.231 4.504 1.554 1.00 0.00 C ATOM 715 C SER A 49 -9.080 3.631 1.033 1.00 0.00 C ATOM 716 O SER A 49 -8.025 4.125 0.686 1.00 0.00 O ATOM 717 CB SER A 49 -10.109 4.704 3.064 1.00 0.00 C ATOM 718 OG SER A 49 -9.018 5.572 3.335 1.00 0.00 O ATOM 0 H SER A 49 -11.851 3.236 2.134 1.00 0.00 H new ATOM 0 HA SER A 49 -10.179 5.448 1.011 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.032 5.125 3.462 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.957 3.745 3.559 1.00 0.00 H new ATOM 0 HG SER A 49 -8.938 5.704 4.303 1.00 0.00 H new ATOM 724 N ARG A 50 -9.274 2.339 0.990 1.00 0.00 N ATOM 725 CA ARG A 50 -8.198 1.417 0.511 1.00 0.00 C ATOM 726 C ARG A 50 -8.131 1.392 -1.023 1.00 0.00 C ATOM 727 O ARG A 50 -7.067 1.251 -1.595 1.00 0.00 O ATOM 728 CB ARG A 50 -8.610 0.046 1.055 1.00 0.00 C ATOM 729 CG ARG A 50 -7.451 -0.949 0.955 1.00 0.00 C ATOM 730 CD ARG A 50 -7.321 -1.735 2.272 1.00 0.00 C ATOM 731 NE ARG A 50 -8.711 -2.153 2.639 1.00 0.00 N ATOM 732 CZ ARG A 50 -9.037 -3.419 2.652 1.00 0.00 C ATOM 733 NH1 ARG A 50 -8.737 -4.159 3.687 1.00 0.00 N ATOM 734 NH2 ARG A 50 -9.664 -3.942 1.632 1.00 0.00 N ATOM 0 H ARG A 50 -10.140 1.877 1.269 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.209 1.726 0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.924 0.142 2.094 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -9.467 -0.330 0.496 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -7.621 -1.636 0.126 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.522 -0.419 0.744 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.672 -2.602 2.147 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.880 -1.117 3.054 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.407 -1.447 2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.249 -3.749 4.483 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -8.991 -5.147 3.698 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.899 -3.363 0.826 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -9.919 -4.930 1.642 1.00 0.00 H new ATOM 748 N LEU A 51 -9.254 1.508 -1.695 1.00 0.00 N ATOM 749 CA LEU A 51 -9.239 1.467 -3.191 1.00 0.00 C ATOM 750 C LEU A 51 -10.227 2.469 -3.812 1.00 0.00 C ATOM 751 O LEU A 51 -10.487 2.419 -5.000 1.00 0.00 O ATOM 752 CB LEU A 51 -9.665 0.037 -3.534 1.00 0.00 C ATOM 753 CG LEU A 51 -8.428 -0.838 -3.749 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.729 -2.266 -3.290 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.061 -0.849 -5.234 1.00 0.00 C ATOM 0 H LEU A 51 -10.175 1.629 -1.273 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.258 1.736 -3.583 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.275 -0.373 -2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.281 0.038 -4.433 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.595 -0.436 -3.172 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.849 -2.890 -3.443 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.991 -2.260 -2.232 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.562 -2.666 -3.868 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.180 -1.472 -5.386 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.894 -1.250 -5.812 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.847 0.168 -5.564 1.00 0.00 H new ATOM 767 N GLY A 52 -10.792 3.367 -3.036 1.00 0.00 N ATOM 768 CA GLY A 52 -11.769 4.343 -3.614 1.00 0.00 C ATOM 769 C GLY A 52 -12.961 3.576 -4.206 1.00 0.00 C ATOM 770 O GLY A 52 -13.541 3.981 -5.196 1.00 0.00 O ATOM 0 H GLY A 52 -10.619 3.465 -2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.112 5.032 -2.842 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.288 4.943 -4.386 1.00 0.00 H new ATOM 774 N ARG A 53 -13.320 2.466 -3.605 1.00 0.00 N ATOM 775 CA ARG A 53 -14.465 1.660 -4.127 1.00 0.00 C ATOM 776 C ARG A 53 -15.514 1.466 -3.031 1.00 0.00 C ATOM 777 O ARG A 53 -15.186 1.307 -1.871 1.00 0.00 O ATOM 778 CB ARG A 53 -13.857 0.314 -4.530 1.00 0.00 C ATOM 779 CG ARG A 53 -13.314 0.400 -5.961 1.00 0.00 C ATOM 780 CD ARG A 53 -14.395 -0.047 -6.951 1.00 0.00 C ATOM 781 NE ARG A 53 -15.072 1.210 -7.384 1.00 0.00 N ATOM 782 CZ ARG A 53 -14.660 1.841 -8.453 1.00 0.00 C ATOM 783 NH1 ARG A 53 -15.048 1.443 -9.636 1.00 0.00 N ATOM 784 NH2 ARG A 53 -13.862 2.870 -8.335 1.00 0.00 N ATOM 0 H ARG A 53 -12.867 2.085 -2.774 1.00 0.00 H new ATOM 0 HA ARG A 53 -14.963 2.147 -4.965 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.055 0.046 -3.842 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.610 -0.471 -4.463 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.005 1.422 -6.182 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.430 -0.230 -6.064 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.958 -0.572 -7.801 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.100 -0.732 -6.481 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.857 1.578 -6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.672 0.641 -9.725 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -14.727 1.935 -10.470 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -13.562 3.179 -7.411 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -13.540 3.363 -9.167 1.00 0.00 H new ATOM 798 N CYS A 54 -16.772 1.498 -3.399 1.00 0.00 N ATOM 799 CA CYS A 54 -17.879 1.340 -2.401 1.00 0.00 C ATOM 800 C CYS A 54 -17.775 2.456 -1.363 1.00 0.00 C ATOM 801 O CYS A 54 -17.668 2.222 -0.173 1.00 0.00 O ATOM 802 CB CYS A 54 -17.691 -0.042 -1.754 1.00 0.00 C ATOM 803 SG CYS A 54 -18.592 -1.298 -2.704 1.00 0.00 S ATOM 0 H CYS A 54 -17.084 1.629 -4.361 1.00 0.00 H new ATOM 0 HA CYS A 54 -18.865 1.407 -2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.631 -0.294 -1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.052 -0.024 -0.726 1.00 0.00 H new ATOM 808 N CYS A 55 -17.788 3.675 -1.827 1.00 0.00 N ATOM 809 CA CYS A 55 -17.670 4.841 -0.911 1.00 0.00 C ATOM 810 C CYS A 55 -19.056 5.394 -0.527 1.00 0.00 C ATOM 811 O CYS A 55 -19.171 6.204 0.374 1.00 0.00 O ATOM 812 CB CYS A 55 -16.869 5.870 -1.713 1.00 0.00 C ATOM 813 SG CYS A 55 -15.098 5.577 -1.478 1.00 0.00 S ATOM 0 H CYS A 55 -17.877 3.914 -2.815 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.188 4.580 0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.123 5.799 -2.771 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -17.127 6.879 -1.390 1.00 0.00 H new ATOM 818 N HIS A 56 -20.105 4.964 -1.193 1.00 0.00 N ATOM 819 CA HIS A 56 -21.471 5.464 -0.857 1.00 0.00 C ATOM 820 C HIS A 56 -22.392 4.285 -0.501 1.00 0.00 C ATOM 821 O HIS A 56 -23.527 4.215 -0.937 1.00 0.00 O ATOM 822 CB HIS A 56 -21.948 6.170 -2.129 1.00 0.00 C ATOM 823 CG HIS A 56 -22.774 7.372 -1.761 1.00 0.00 C ATOM 824 ND1 HIS A 56 -22.221 8.638 -1.637 1.00 0.00 N ATOM 825 CD2 HIS A 56 -24.111 7.519 -1.488 1.00 0.00 C ATOM 826 CE1 HIS A 56 -23.214 9.482 -1.303 1.00 0.00 C ATOM 827 NE2 HIS A 56 -24.386 8.852 -1.198 1.00 0.00 N ATOM 0 H HIS A 56 -20.069 4.287 -1.955 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.476 6.133 0.004 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -21.092 6.475 -2.730 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.537 5.484 -2.738 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -24.839 6.721 -1.497 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -23.079 10.541 -1.140 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -25.289 9.260 -0.957 1.00 0.00 H new ATOM 835 N VAL A 57 -21.903 3.359 0.288 1.00 0.00 N ATOM 836 CA VAL A 57 -22.735 2.174 0.678 1.00 0.00 C ATOM 837 C VAL A 57 -23.725 2.558 1.785 1.00 0.00 C ATOM 838 O VAL A 57 -23.335 2.869 2.896 1.00 0.00 O ATOM 839 CB VAL A 57 -21.740 1.123 1.192 1.00 0.00 C ATOM 840 CG1 VAL A 57 -22.479 -0.184 1.490 1.00 0.00 C ATOM 841 CG2 VAL A 57 -20.665 0.861 0.134 1.00 0.00 C ATOM 0 H VAL A 57 -20.962 3.372 0.680 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.322 1.799 -0.160 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.271 1.496 2.102 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -21.770 -0.928 1.854 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.241 -0.006 2.249 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -22.953 -0.550 0.579 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -19.963 0.115 0.506 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -21.135 0.495 -0.779 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.131 1.787 -0.079 1.00 0.00 H new