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= 0.0402 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -1.75! 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 -16.547 -6.037 -3.872 1.00 0.00 N ATOM 489 CA PRO A 33 -17.432 -6.205 -5.058 1.00 0.00 C ATOM 490 C PRO A 33 -17.763 -4.842 -5.687 1.00 0.00 C ATOM 491 O PRO A 33 -17.766 -3.823 -5.022 1.00 0.00 O ATOM 492 CB PRO A 33 -18.684 -6.864 -4.482 1.00 0.00 C ATOM 493 CG PRO A 33 -18.691 -6.480 -3.039 1.00 0.00 C ATOM 494 CD PRO A 33 -17.251 -6.350 -2.618 1.00 0.00 C ATOM 0 HA PRO A 33 -16.974 -6.795 -5.852 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.583 -6.514 -4.988 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.652 -7.947 -4.603 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.224 -5.540 -2.891 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -19.202 -7.234 -2.441 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -17.120 -5.561 -1.878 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.880 -7.272 -2.170 1.00 0.00 H new ATOM 502 N VAL A 34 -18.040 -4.824 -6.969 1.00 0.00 N ATOM 503 CA VAL A 34 -18.366 -3.534 -7.659 1.00 0.00 C ATOM 504 C VAL A 34 -19.808 -3.096 -7.349 1.00 0.00 C ATOM 505 O VAL A 34 -20.108 -1.917 -7.324 1.00 0.00 O ATOM 506 CB VAL A 34 -18.197 -3.826 -9.157 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.616 -2.601 -9.976 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.729 -4.147 -9.452 1.00 0.00 C ATOM 0 H VAL A 34 -18.055 -5.649 -7.569 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.720 -2.722 -7.326 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.823 -4.676 -9.428 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.494 -2.814 -11.038 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.660 -2.366 -9.771 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -17.992 -1.750 -9.703 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.608 -4.354 -10.515 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -16.108 -3.295 -9.176 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.425 -5.020 -8.875 1.00 0.00 H new ATOM 518 N SER A 35 -20.698 -4.029 -7.114 1.00 0.00 N ATOM 519 CA SER A 35 -22.116 -3.661 -6.806 1.00 0.00 C ATOM 520 C SER A 35 -22.246 -3.077 -5.387 1.00 0.00 C ATOM 521 O SER A 35 -23.271 -2.518 -5.041 1.00 0.00 O ATOM 522 CB SER A 35 -22.901 -4.970 -6.922 1.00 0.00 C ATOM 523 OG SER A 35 -24.201 -4.696 -7.426 1.00 0.00 O ATOM 0 H SER A 35 -20.504 -5.030 -7.122 1.00 0.00 H new ATOM 0 HA SER A 35 -22.488 -2.894 -7.486 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.380 -5.662 -7.584 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.971 -5.453 -5.947 1.00 0.00 H new ATOM 0 HG SER A 35 -24.705 -5.533 -7.503 1.00 0.00 H new ATOM 529 N CYS A 36 -21.222 -3.208 -4.565 1.00 0.00 N ATOM 530 CA CYS A 36 -21.277 -2.667 -3.164 1.00 0.00 C ATOM 531 C CYS A 36 -22.451 -3.277 -2.379 1.00 0.00 C ATOM 532 O CYS A 36 -22.949 -2.688 -1.434 1.00 0.00 O ATOM 533 CB CYS A 36 -21.449 -1.149 -3.307 1.00 0.00 C ATOM 534 SG CYS A 36 -19.902 -0.409 -3.898 1.00 0.00 S ATOM 0 H CYS A 36 -20.346 -3.670 -4.809 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.373 -2.918 -2.609 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.258 -0.929 -4.004 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.728 -0.713 -2.348 1.00 0.00 H new ATOM 539 N ARG A 37 -22.887 -4.457 -2.754 1.00 0.00 N ATOM 540 CA ARG A 37 -24.015 -5.111 -2.029 1.00 0.00 C ATOM 541 C ARG A 37 -23.531 -6.401 -1.360 1.00 0.00 C ATOM 542 O ARG A 37 -22.527 -6.971 -1.745 1.00 0.00 O ATOM 543 CB ARG A 37 -25.062 -5.425 -3.101 1.00 0.00 C ATOM 544 CG ARG A 37 -26.087 -4.289 -3.165 1.00 0.00 C ATOM 545 CD ARG A 37 -27.477 -4.868 -3.449 1.00 0.00 C ATOM 546 NE ARG A 37 -28.397 -4.149 -2.521 1.00 0.00 N ATOM 547 CZ ARG A 37 -29.300 -4.813 -1.851 1.00 0.00 C ATOM 548 NH1 ARG A 37 -30.472 -5.040 -2.385 1.00 0.00 N ATOM 549 NH2 ARG A 37 -29.031 -5.251 -0.649 1.00 0.00 N ATOM 0 H ARG A 37 -22.507 -4.994 -3.534 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.422 -4.473 -1.244 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.579 -5.548 -4.070 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.561 -6.366 -2.872 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -26.096 -3.740 -2.223 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -25.811 -3.580 -3.945 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -27.764 -4.711 -4.489 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -27.500 -5.943 -3.271 1.00 0.00 H new ATOM 0 HE ARG A 37 -28.321 -3.138 -2.410 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -30.680 -4.699 -3.323 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -31.178 -5.559 -1.863 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -28.116 -5.074 -0.235 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -29.736 -5.770 -0.126 1.00 0.00 H new ATOM 563 N GLY A 38 -24.237 -6.861 -0.360 1.00 0.00 N ATOM 564 CA GLY A 38 -23.823 -8.113 0.344 1.00 0.00 C ATOM 565 C GLY A 38 -22.500 -7.884 1.090 1.00 0.00 C ATOM 566 O GLY A 38 -21.730 -8.804 1.287 1.00 0.00 O ATOM 0 H GLY A 38 -25.085 -6.423 0.001 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -24.598 -8.418 1.047 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -23.709 -8.924 -0.376 1.00 0.00 H new ATOM 570 N ILE A 39 -22.234 -6.668 1.512 1.00 0.00 N ATOM 571 CA ILE A 39 -20.968 -6.388 2.252 1.00 0.00 C ATOM 572 C ILE A 39 -21.283 -5.716 3.588 1.00 0.00 C ATOM 573 O ILE A 39 -22.278 -5.029 3.731 1.00 0.00 O ATOM 574 CB ILE A 39 -20.140 -5.445 1.364 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.843 -4.083 1.243 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.965 -6.061 -0.028 1.00 0.00 C ATOM 577 CD1 ILE A 39 -20.076 -3.184 0.267 1.00 0.00 C ATOM 0 H ILE A 39 -22.841 -5.860 1.374 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.421 -7.307 2.463 1.00 0.00 H new ATOM 0 HB ILE A 39 -19.160 -5.301 1.819 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.867 -4.222 0.895 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.901 -3.606 2.221 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -19.377 -5.388 -0.652 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -19.450 -7.017 0.060 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -20.943 -6.216 -0.483 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -20.580 -2.221 0.187 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -19.061 -3.033 0.633 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -20.041 -3.658 -0.714 1.00 0.00 H new ATOM 589 N SER A 40 -20.434 -5.905 4.558 1.00 0.00 N ATOM 590 CA SER A 40 -20.659 -5.276 5.890 1.00 0.00 C ATOM 591 C SER A 40 -20.278 -3.797 5.821 1.00 0.00 C ATOM 592 O SER A 40 -19.543 -3.382 4.944 1.00 0.00 O ATOM 593 CB SER A 40 -19.730 -6.020 6.855 1.00 0.00 C ATOM 594 OG SER A 40 -19.656 -7.393 6.489 1.00 0.00 O ATOM 0 H SER A 40 -19.589 -6.471 4.486 1.00 0.00 H new ATOM 0 HA SER A 40 -21.699 -5.338 6.210 1.00 0.00 H new ATOM 0 HB2 SER A 40 -18.736 -5.574 6.834 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.100 -5.926 7.876 1.00 0.00 H new ATOM 0 HG SER A 40 -19.060 -7.865 7.107 1.00 0.00 H new ATOM 600 N PHE A 41 -20.763 -2.998 6.738 1.00 0.00 N ATOM 601 CA PHE A 41 -20.411 -1.544 6.716 1.00 0.00 C ATOM 602 C PHE A 41 -18.888 -1.379 6.789 1.00 0.00 C ATOM 603 O PHE A 41 -18.309 -0.607 6.050 1.00 0.00 O ATOM 604 CB PHE A 41 -21.085 -0.936 7.951 1.00 0.00 C ATOM 605 CG PHE A 41 -21.197 0.561 7.772 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.163 1.093 6.909 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.330 1.415 8.464 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.262 2.480 6.739 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.430 2.802 8.294 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.397 3.334 7.432 1.00 0.00 C ATOM 0 H PHE A 41 -21.383 -3.286 7.495 1.00 0.00 H new ATOM 0 HA PHE A 41 -20.746 -1.052 5.803 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.074 -1.372 8.092 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -20.506 -1.165 8.845 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -22.831 0.434 6.375 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -19.584 1.005 9.129 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -23.006 2.890 6.073 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -19.761 3.461 8.828 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.475 4.403 7.302 1.00 0.00 H new ATOM 620 N SER A 42 -18.237 -2.114 7.659 1.00 0.00 N ATOM 621 CA SER A 42 -16.749 -2.014 7.766 1.00 0.00 C ATOM 622 C SER A 42 -16.097 -2.528 6.477 1.00 0.00 C ATOM 623 O SER A 42 -15.096 -2.004 6.031 1.00 0.00 O ATOM 624 CB SER A 42 -16.359 -2.896 8.953 1.00 0.00 C ATOM 625 OG SER A 42 -15.143 -2.415 9.514 1.00 0.00 O ATOM 0 H SER A 42 -18.673 -2.778 8.299 1.00 0.00 H new ATOM 0 HA SER A 42 -16.418 -0.985 7.909 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.149 -2.886 9.704 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.240 -3.930 8.629 1.00 0.00 H new ATOM 0 HG SER A 42 -14.890 -2.976 10.276 1.00 0.00 H new ATOM 631 N GLN A 43 -16.671 -3.539 5.865 1.00 0.00 N ATOM 632 CA GLN A 43 -16.096 -4.071 4.591 1.00 0.00 C ATOM 633 C GLN A 43 -16.141 -2.974 3.524 1.00 0.00 C ATOM 634 O GLN A 43 -15.182 -2.748 2.809 1.00 0.00 O ATOM 635 CB GLN A 43 -16.999 -5.246 4.200 1.00 0.00 C ATOM 636 CG GLN A 43 -16.143 -6.447 3.794 1.00 0.00 C ATOM 637 CD GLN A 43 -16.875 -7.742 4.159 1.00 0.00 C ATOM 638 OE1 GLN A 43 -16.560 -8.371 5.149 1.00 0.00 O ATOM 639 NE2 GLN A 43 -17.846 -8.169 3.398 1.00 0.00 N ATOM 0 H GLN A 43 -17.511 -4.016 6.194 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.058 -4.387 4.695 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.644 -5.514 5.037 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.650 -4.957 3.375 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.943 -6.419 2.723 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.178 -6.407 4.300 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -18.112 -7.642 2.566 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -18.339 -9.030 3.635 1.00 0.00 H new ATOM 648 N ALA A 44 -17.249 -2.278 3.435 1.00 0.00 N ATOM 649 CA ALA A 44 -17.373 -1.172 2.440 1.00 0.00 C ATOM 650 C ALA A 44 -16.487 0.005 2.867 1.00 0.00 C ATOM 651 O ALA A 44 -15.911 0.693 2.044 1.00 0.00 O ATOM 652 CB ALA A 44 -18.853 -0.778 2.469 1.00 0.00 C ATOM 0 H ALA A 44 -18.076 -2.431 4.013 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.056 -1.466 1.440 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.028 0.033 1.762 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.464 -1.638 2.193 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.122 -0.448 3.473 1.00 0.00 H new ATOM 658 N ARG A 45 -16.369 0.227 4.156 1.00 0.00 N ATOM 659 CA ARG A 45 -15.515 1.344 4.663 1.00 0.00 C ATOM 660 C ARG A 45 -14.032 1.047 4.390 1.00 0.00 C ATOM 661 O ARG A 45 -13.253 1.942 4.121 1.00 0.00 O ATOM 662 CB ARG A 45 -15.777 1.402 6.172 1.00 0.00 C ATOM 663 CG ARG A 45 -15.983 2.856 6.606 1.00 0.00 C ATOM 664 CD ARG A 45 -17.045 2.918 7.709 1.00 0.00 C ATOM 665 NE ARG A 45 -16.312 2.614 8.973 1.00 0.00 N ATOM 666 CZ ARG A 45 -16.235 3.514 9.917 1.00 0.00 C ATOM 667 NH1 ARG A 45 -15.252 4.376 9.917 1.00 0.00 N ATOM 668 NH2 ARG A 45 -17.140 3.550 10.859 1.00 0.00 N ATOM 0 H ARG A 45 -16.831 -0.322 4.881 1.00 0.00 H new ATOM 0 HA ARG A 45 -15.748 2.289 4.173 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -16.658 0.810 6.421 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -14.937 0.967 6.713 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -15.044 3.275 6.968 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -16.294 3.460 5.754 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -17.512 3.902 7.751 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.841 2.195 7.531 1.00 0.00 H new ATOM 0 HE ARG A 45 -15.871 1.703 9.100 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -14.547 4.345 9.181 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -15.190 5.079 10.653 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -17.905 2.876 10.857 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -17.081 4.252 11.596 1.00 0.00 H new ATOM 682 N SER A 46 -13.640 -0.204 4.466 1.00 0.00 N ATOM 683 CA SER A 46 -12.210 -0.567 4.220 1.00 0.00 C ATOM 684 C SER A 46 -11.846 -0.382 2.738 1.00 0.00 C ATOM 685 O SER A 46 -10.776 0.100 2.417 1.00 0.00 O ATOM 686 CB SER A 46 -12.092 -2.040 4.619 1.00 0.00 C ATOM 687 OG SER A 46 -10.720 -2.373 4.796 1.00 0.00 O ATOM 0 H SER A 46 -14.252 -0.989 4.688 1.00 0.00 H new ATOM 0 HA SER A 46 -11.531 0.067 4.790 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.644 -2.224 5.541 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.535 -2.673 3.850 1.00 0.00 H new ATOM 0 HG SER A 46 -10.643 -3.315 5.053 1.00 0.00 H new ATOM 693 N CYS A 47 -12.721 -0.768 1.837 1.00 0.00 N ATOM 694 CA CYS A 47 -12.411 -0.620 0.378 1.00 0.00 C ATOM 695 C CYS A 47 -12.459 0.852 -0.049 1.00 0.00 C ATOM 696 O CYS A 47 -11.731 1.266 -0.929 1.00 0.00 O ATOM 697 CB CYS A 47 -13.495 -1.409 -0.355 1.00 0.00 C ATOM 698 SG CYS A 47 -13.115 -1.436 -2.125 1.00 0.00 S ATOM 0 H CYS A 47 -13.631 -1.177 2.048 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.409 -0.985 0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.547 -2.426 0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.471 -0.953 -0.187 1.00 0.00 H new ATOM 0 HG CYS A 47 -14.032 -2.107 -2.756 1.00 0.00 H new ATOM 703 N CYS A 48 -13.313 1.640 0.552 1.00 0.00 N ATOM 704 CA CYS A 48 -13.401 3.080 0.158 1.00 0.00 C ATOM 705 C CYS A 48 -12.100 3.822 0.498 1.00 0.00 C ATOM 706 O CYS A 48 -11.612 4.618 -0.280 1.00 0.00 O ATOM 707 CB CYS A 48 -14.560 3.651 0.975 1.00 0.00 C ATOM 708 SG CYS A 48 -14.779 5.404 0.579 1.00 0.00 S ATOM 0 H CYS A 48 -13.950 1.352 1.294 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.557 3.192 -0.915 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.476 3.102 0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.361 3.531 2.040 1.00 0.00 H new ATOM 713 N SER A 49 -11.549 3.577 1.660 1.00 0.00 N ATOM 714 CA SER A 49 -10.294 4.282 2.064 1.00 0.00 C ATOM 715 C SER A 49 -9.043 3.637 1.446 1.00 0.00 C ATOM 716 O SER A 49 -8.007 4.265 1.351 1.00 0.00 O ATOM 717 CB SER A 49 -10.252 4.163 3.588 1.00 0.00 C ATOM 718 OG SER A 49 -9.260 5.043 4.100 1.00 0.00 O ATOM 0 H SER A 49 -11.915 2.918 2.348 1.00 0.00 H new ATOM 0 HA SER A 49 -10.296 5.316 1.718 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.226 4.409 4.011 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.029 3.136 3.878 1.00 0.00 H new ATOM 0 HG SER A 49 -9.231 4.971 5.077 1.00 0.00 H new ATOM 724 N ARG A 50 -9.118 2.396 1.041 1.00 0.00 N ATOM 725 CA ARG A 50 -7.911 1.733 0.452 1.00 0.00 C ATOM 726 C ARG A 50 -7.986 1.674 -1.081 1.00 0.00 C ATOM 727 O ARG A 50 -6.972 1.559 -1.743 1.00 0.00 O ATOM 728 CB ARG A 50 -7.901 0.322 1.042 1.00 0.00 C ATOM 729 CG ARG A 50 -7.472 0.388 2.510 1.00 0.00 C ATOM 730 CD ARG A 50 -6.797 -0.927 2.911 1.00 0.00 C ATOM 731 NE ARG A 50 -6.971 -1.014 4.388 1.00 0.00 N ATOM 732 CZ ARG A 50 -5.950 -1.290 5.153 1.00 0.00 C ATOM 733 NH1 ARG A 50 -5.604 -2.535 5.355 1.00 0.00 N ATOM 734 NH2 ARG A 50 -5.274 -0.322 5.713 1.00 0.00 N ATOM 0 H ARG A 50 -9.955 1.815 1.091 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.003 2.288 0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.892 -0.125 0.961 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.217 -0.314 0.480 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -6.785 1.221 2.661 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -8.339 0.571 3.144 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.258 -1.777 2.408 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.742 -0.929 2.637 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.890 -0.858 4.802 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.132 -3.289 4.915 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -4.806 -2.752 5.953 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -5.544 0.648 5.552 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -4.476 -0.537 6.311 1.00 0.00 H new ATOM 748 N LEU A 51 -9.163 1.735 -1.655 1.00 0.00 N ATOM 749 CA LEU A 51 -9.269 1.662 -3.149 1.00 0.00 C ATOM 750 C LEU A 51 -10.217 2.731 -3.727 1.00 0.00 C ATOM 751 O LEU A 51 -10.292 2.896 -4.930 1.00 0.00 O ATOM 752 CB LEU A 51 -9.817 0.260 -3.435 1.00 0.00 C ATOM 753 CG LEU A 51 -8.660 -0.690 -3.756 1.00 0.00 C ATOM 754 CD1 LEU A 51 -9.022 -2.109 -3.314 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.393 -0.680 -5.264 1.00 0.00 C ATOM 0 H LEU A 51 -10.049 1.831 -1.160 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.301 1.847 -3.615 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.373 -0.107 -2.572 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.514 0.295 -4.272 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.766 -0.362 -3.225 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.197 -2.783 -3.544 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -9.211 -2.119 -2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.917 -2.438 -3.843 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.569 -1.356 -5.492 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.288 -1.006 -5.794 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.132 0.330 -5.581 1.00 0.00 H new ATOM 767 N GLY A 52 -10.944 3.447 -2.902 1.00 0.00 N ATOM 768 CA GLY A 52 -11.884 4.480 -3.439 1.00 0.00 C ATOM 769 C GLY A 52 -13.119 3.790 -4.036 1.00 0.00 C ATOM 770 O GLY A 52 -13.762 4.319 -4.924 1.00 0.00 O ATOM 0 H GLY A 52 -10.927 3.361 -1.886 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.185 5.162 -2.643 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.386 5.079 -4.201 1.00 0.00 H new ATOM 774 N ARG A 53 -13.454 2.609 -3.561 1.00 0.00 N ATOM 775 CA ARG A 53 -14.640 1.880 -4.105 1.00 0.00 C ATOM 776 C ARG A 53 -15.667 1.617 -3.000 1.00 0.00 C ATOM 777 O ARG A 53 -15.322 1.459 -1.843 1.00 0.00 O ATOM 778 CB ARG A 53 -14.087 0.557 -4.638 1.00 0.00 C ATOM 779 CG ARG A 53 -13.665 0.727 -6.101 1.00 0.00 C ATOM 780 CD ARG A 53 -14.629 -0.045 -7.011 1.00 0.00 C ATOM 781 NE ARG A 53 -15.795 0.866 -7.218 1.00 0.00 N ATOM 782 CZ ARG A 53 -16.772 0.509 -8.009 1.00 0.00 C ATOM 783 NH1 ARG A 53 -16.709 0.782 -9.288 1.00 0.00 N ATOM 784 NH2 ARG A 53 -17.812 -0.114 -7.520 1.00 0.00 N ATOM 0 H ARG A 53 -12.953 2.121 -2.818 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.148 2.456 -4.878 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.234 0.240 -4.038 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.843 -0.224 -4.556 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.665 1.784 -6.369 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.647 0.362 -6.241 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.156 -0.299 -7.959 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.940 -0.982 -6.549 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.828 1.767 -6.742 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.898 1.273 -9.665 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -17.471 0.504 -9.907 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -17.860 -0.321 -6.522 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -18.575 -0.393 -8.136 1.00 0.00 H new ATOM 798 N CYS A 54 -16.929 1.589 -3.357 1.00 0.00 N ATOM 799 CA CYS A 54 -18.018 1.356 -2.353 1.00 0.00 C ATOM 800 C CYS A 54 -17.949 2.448 -1.286 1.00 0.00 C ATOM 801 O CYS A 54 -18.010 2.194 -0.098 1.00 0.00 O ATOM 802 CB CYS A 54 -17.760 -0.034 -1.751 1.00 0.00 C ATOM 803 SG CYS A 54 -18.447 -1.323 -2.828 1.00 0.00 S ATOM 0 H CYS A 54 -17.256 1.719 -4.314 1.00 0.00 H new ATOM 0 HA CYS A 54 -19.012 1.393 -2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.689 -0.190 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.211 -0.099 -0.761 1.00 0.00 H new ATOM 808 N CYS A 55 -17.810 3.669 -1.728 1.00 0.00 N ATOM 809 CA CYS A 55 -17.715 4.818 -0.788 1.00 0.00 C ATOM 810 C CYS A 55 -19.109 5.377 -0.450 1.00 0.00 C ATOM 811 O CYS A 55 -19.258 6.158 0.470 1.00 0.00 O ATOM 812 CB CYS A 55 -16.882 5.852 -1.546 1.00 0.00 C ATOM 813 SG CYS A 55 -15.126 5.430 -1.410 1.00 0.00 S ATOM 0 H CYS A 55 -17.758 3.920 -2.715 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.269 4.537 0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.181 5.878 -2.594 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -17.060 6.847 -1.139 1.00 0.00 H new ATOM 818 N HIS A 56 -20.126 4.986 -1.182 1.00 0.00 N ATOM 819 CA HIS A 56 -21.500 5.492 -0.900 1.00 0.00 C ATOM 820 C HIS A 56 -22.415 4.327 -0.493 1.00 0.00 C ATOM 821 O HIS A 56 -23.534 4.206 -0.957 1.00 0.00 O ATOM 822 CB HIS A 56 -21.964 6.119 -2.220 1.00 0.00 C ATOM 823 CG HIS A 56 -22.787 7.345 -1.933 1.00 0.00 C ATOM 824 ND1 HIS A 56 -22.238 8.618 -1.921 1.00 0.00 N ATOM 825 CD2 HIS A 56 -24.121 7.509 -1.648 1.00 0.00 C ATOM 826 CE1 HIS A 56 -23.228 9.483 -1.636 1.00 0.00 C ATOM 827 NE2 HIS A 56 -24.396 8.859 -1.460 1.00 0.00 N ATOM 0 H HIS A 56 -20.059 4.336 -1.965 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.524 6.211 -0.081 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -21.102 6.382 -2.832 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.552 5.399 -2.790 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -24.846 6.711 -1.580 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -23.095 10.552 -1.559 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -25.297 9.282 -1.236 1.00 0.00 H new ATOM 835 N VAL A 57 -21.937 3.466 0.372 1.00 0.00 N ATOM 836 CA VAL A 57 -22.762 2.300 0.817 1.00 0.00 C ATOM 837 C VAL A 57 -23.761 2.738 1.897 1.00 0.00 C ATOM 838 O VAL A 57 -23.383 3.168 2.974 1.00 0.00 O ATOM 839 CB VAL A 57 -21.753 1.288 1.378 1.00 0.00 C ATOM 840 CG1 VAL A 57 -22.492 0.082 1.967 1.00 0.00 C ATOM 841 CG2 VAL A 57 -20.833 0.812 0.250 1.00 0.00 C ATOM 0 H VAL A 57 -21.008 3.521 0.790 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.350 1.873 0.004 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.165 1.767 2.161 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -21.768 -0.631 2.363 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.150 0.415 2.770 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -23.085 -0.398 1.188 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -20.115 0.093 0.645 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -21.429 0.338 -0.530 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.299 1.665 -0.169 1.00 0.00 H new