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 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.046 K(o=-0.046,f=-3.7!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -1.98! 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 -16.515 -6.180 -3.697 1.00 0.00 N ATOM 489 CA PRO A 33 -17.485 -6.433 -4.793 1.00 0.00 C ATOM 490 C PRO A 33 -17.807 -5.126 -5.531 1.00 0.00 C ATOM 491 O PRO A 33 -18.127 -4.122 -4.922 1.00 0.00 O ATOM 492 CB PRO A 33 -18.715 -6.975 -4.068 1.00 0.00 C ATOM 493 CG PRO A 33 -18.615 -6.440 -2.676 1.00 0.00 C ATOM 494 CD PRO A 33 -17.150 -6.266 -2.371 1.00 0.00 C ATOM 0 HA PRO A 33 -17.111 -7.122 -5.550 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.635 -6.645 -4.552 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.726 -8.065 -4.071 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.142 -5.489 -2.590 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -19.077 -7.126 -1.966 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -16.969 -5.366 -1.783 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.760 -7.106 -1.796 1.00 0.00 H new ATOM 502 N VAL A 34 -17.712 -5.132 -6.840 1.00 0.00 N ATOM 503 CA VAL A 34 -18.002 -3.890 -7.631 1.00 0.00 C ATOM 504 C VAL A 34 -19.464 -3.451 -7.444 1.00 0.00 C ATOM 505 O VAL A 34 -19.780 -2.278 -7.538 1.00 0.00 O ATOM 506 CB VAL A 34 -17.729 -4.270 -9.094 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.153 -3.123 -10.016 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.233 -4.538 -9.281 1.00 0.00 C ATOM 0 H VAL A 34 -17.446 -5.944 -7.397 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.386 -3.051 -7.308 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.299 -5.165 -9.343 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -17.957 -3.398 -11.052 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.218 -2.927 -9.887 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -17.586 -2.226 -9.765 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.039 -4.808 -10.319 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -15.668 -3.641 -9.027 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -15.926 -5.356 -8.630 1.00 0.00 H new ATOM 518 N SER A 35 -20.356 -4.378 -7.179 1.00 0.00 N ATOM 519 CA SER A 35 -21.795 -4.010 -6.983 1.00 0.00 C ATOM 520 C SER A 35 -22.006 -3.260 -5.655 1.00 0.00 C ATOM 521 O SER A 35 -23.055 -2.687 -5.429 1.00 0.00 O ATOM 522 CB SER A 35 -22.548 -5.344 -6.967 1.00 0.00 C ATOM 523 OG SER A 35 -23.877 -5.142 -7.437 1.00 0.00 O ATOM 0 H SER A 35 -20.149 -5.373 -7.090 1.00 0.00 H new ATOM 0 HA SER A 35 -22.147 -3.343 -7.770 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.035 -6.072 -7.596 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.566 -5.752 -5.956 1.00 0.00 H new ATOM 0 HG SER A 35 -24.360 -5.995 -7.429 1.00 0.00 H new ATOM 529 N CYS A 36 -21.021 -3.262 -4.775 1.00 0.00 N ATOM 530 CA CYS A 36 -21.158 -2.556 -3.456 1.00 0.00 C ATOM 531 C CYS A 36 -22.400 -3.053 -2.694 1.00 0.00 C ATOM 532 O CYS A 36 -22.991 -2.326 -1.915 1.00 0.00 O ATOM 533 CB CYS A 36 -21.288 -1.064 -3.793 1.00 0.00 C ATOM 534 SG CYS A 36 -19.651 -0.348 -4.108 1.00 0.00 S ATOM 0 H CYS A 36 -20.124 -3.726 -4.918 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.301 -2.748 -2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -21.924 -0.936 -4.669 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.771 -0.538 -2.969 1.00 0.00 H new ATOM 539 N ARG A 37 -22.793 -4.286 -2.905 1.00 0.00 N ATOM 540 CA ARG A 37 -23.986 -4.830 -2.190 1.00 0.00 C ATOM 541 C ARG A 37 -23.621 -6.129 -1.464 1.00 0.00 C ATOM 542 O ARG A 37 -22.720 -6.843 -1.865 1.00 0.00 O ATOM 543 CB ARG A 37 -25.031 -5.097 -3.278 1.00 0.00 C ATOM 544 CG ARG A 37 -25.696 -3.780 -3.696 1.00 0.00 C ATOM 545 CD ARG A 37 -26.555 -3.242 -2.544 1.00 0.00 C ATOM 546 NE ARG A 37 -27.968 -3.460 -2.975 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.735 -4.279 -2.306 1.00 0.00 C ATOM 548 NH1 ARG A 37 -29.282 -3.891 -1.183 1.00 0.00 N ATOM 549 NH2 ARG A 37 -28.955 -5.485 -2.762 1.00 0.00 N ATOM 0 H ARG A 37 -22.337 -4.939 -3.543 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.360 -4.137 -1.436 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.559 -5.566 -4.141 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.784 -5.794 -2.909 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.935 -3.048 -3.967 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -26.314 -3.939 -4.579 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.341 -3.769 -1.614 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -26.356 -2.185 -2.365 1.00 0.00 H new ATOM 0 HE ARG A 37 -28.334 -2.970 -3.791 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -29.110 -2.950 -0.830 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -29.881 -4.530 -0.660 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -28.528 -5.785 -3.639 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -29.554 -6.126 -2.241 1.00 0.00 H new ATOM 563 N GLY A 38 -24.315 -6.434 -0.397 1.00 0.00 N ATOM 564 CA GLY A 38 -24.017 -7.682 0.370 1.00 0.00 C ATOM 565 C GLY A 38 -22.698 -7.521 1.136 1.00 0.00 C ATOM 566 O GLY A 38 -21.938 -8.461 1.274 1.00 0.00 O ATOM 0 H GLY A 38 -25.078 -5.870 -0.023 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -24.828 -7.894 1.066 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -23.951 -8.531 -0.311 1.00 0.00 H new ATOM 570 N ILE A 39 -22.421 -6.341 1.639 1.00 0.00 N ATOM 571 CA ILE A 39 -21.156 -6.119 2.402 1.00 0.00 C ATOM 572 C ILE A 39 -21.462 -5.493 3.763 1.00 0.00 C ATOM 573 O ILE A 39 -22.480 -4.851 3.949 1.00 0.00 O ATOM 574 CB ILE A 39 -20.304 -5.162 1.551 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.974 -3.780 1.488 1.00 0.00 C ATOM 576 CG2 ILE A 39 -20.148 -5.723 0.134 1.00 0.00 C ATOM 577 CD1 ILE A 39 -20.204 -2.870 0.525 1.00 0.00 C ATOM 0 H ILE A 39 -23.021 -5.520 1.552 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.632 -7.057 2.587 1.00 0.00 H new ATOM 0 HB ILE A 39 -19.320 -5.063 2.008 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -22.008 -3.882 1.157 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -21.000 -3.333 2.482 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -19.544 -5.040 -0.463 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -19.658 -6.696 0.180 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -21.131 -5.833 -0.324 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -20.685 -1.892 0.485 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -19.178 -2.756 0.874 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -20.201 -3.313 -0.471 1.00 0.00 H new ATOM 589 N SER A 40 -20.583 -5.667 4.711 1.00 0.00 N ATOM 590 CA SER A 40 -20.807 -5.076 6.059 1.00 0.00 C ATOM 591 C SER A 40 -20.372 -3.610 6.049 1.00 0.00 C ATOM 592 O SER A 40 -19.606 -3.191 5.201 1.00 0.00 O ATOM 593 CB SER A 40 -19.924 -5.888 7.008 1.00 0.00 C ATOM 594 OG SER A 40 -20.066 -7.273 6.720 1.00 0.00 O ATOM 0 H SER A 40 -19.716 -6.195 4.609 1.00 0.00 H new ATOM 0 HA SER A 40 -21.854 -5.108 6.361 1.00 0.00 H new ATOM 0 HB2 SER A 40 -18.882 -5.588 6.898 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.205 -5.690 8.042 1.00 0.00 H new ATOM 0 HG SER A 40 -19.499 -7.793 7.327 1.00 0.00 H new ATOM 600 N PHE A 41 -20.843 -2.828 6.987 1.00 0.00 N ATOM 601 CA PHE A 41 -20.436 -1.389 7.030 1.00 0.00 C ATOM 602 C PHE A 41 -18.910 -1.291 7.147 1.00 0.00 C ATOM 603 O PHE A 41 -18.283 -0.478 6.498 1.00 0.00 O ATOM 604 CB PHE A 41 -21.114 -0.807 8.274 1.00 0.00 C ATOM 605 CG PHE A 41 -21.098 0.704 8.201 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.007 1.377 7.374 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.175 1.431 8.963 1.00 0.00 C ATOM 608 CE1 PHE A 41 -21.991 2.776 7.309 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.160 2.829 8.897 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.068 3.502 8.071 1.00 0.00 C ATOM 0 H PHE A 41 -21.488 -3.120 7.721 1.00 0.00 H new ATOM 0 HA PHE A 41 -20.729 -0.847 6.131 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.141 -1.167 8.343 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -20.597 -1.143 9.173 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -22.720 0.817 6.787 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -19.475 0.913 9.602 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -22.691 3.295 6.671 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -19.447 3.389 9.484 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.056 4.581 8.022 1.00 0.00 H new ATOM 620 N SER A 42 -18.313 -2.129 7.963 1.00 0.00 N ATOM 621 CA SER A 42 -16.827 -2.103 8.116 1.00 0.00 C ATOM 622 C SER A 42 -16.154 -2.562 6.817 1.00 0.00 C ATOM 623 O SER A 42 -15.125 -2.042 6.430 1.00 0.00 O ATOM 624 CB SER A 42 -16.516 -3.079 9.253 1.00 0.00 C ATOM 625 OG SER A 42 -15.273 -2.729 9.850 1.00 0.00 O ATOM 0 H SER A 42 -18.793 -2.829 8.529 1.00 0.00 H new ATOM 0 HA SER A 42 -16.457 -1.101 8.333 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.311 -3.051 9.999 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.474 -4.099 8.870 1.00 0.00 H new ATOM 0 HG SER A 42 -15.073 -3.352 10.579 1.00 0.00 H new ATOM 631 N GLN A 43 -16.735 -3.522 6.134 1.00 0.00 N ATOM 632 CA GLN A 43 -16.133 -4.001 4.854 1.00 0.00 C ATOM 633 C GLN A 43 -16.179 -2.880 3.810 1.00 0.00 C ATOM 634 O GLN A 43 -15.228 -2.661 3.083 1.00 0.00 O ATOM 635 CB GLN A 43 -17.002 -5.185 4.413 1.00 0.00 C ATOM 636 CG GLN A 43 -16.158 -6.165 3.593 1.00 0.00 C ATOM 637 CD GLN A 43 -17.023 -7.351 3.156 1.00 0.00 C ATOM 638 OE1 GLN A 43 -18.114 -7.171 2.655 1.00 0.00 O ATOM 639 NE2 GLN A 43 -16.577 -8.568 3.323 1.00 0.00 N ATOM 0 H GLN A 43 -17.598 -3.991 6.409 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.089 -4.293 4.971 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.417 -5.689 5.286 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.844 -4.830 3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.746 -5.662 2.719 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.314 -6.517 4.186 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -15.661 -8.722 3.744 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -17.145 -9.364 3.033 1.00 0.00 H new ATOM 648 N ALA A 44 -17.279 -2.166 3.743 1.00 0.00 N ATOM 649 CA ALA A 44 -17.398 -1.048 2.757 1.00 0.00 C ATOM 650 C ALA A 44 -16.452 0.099 3.134 1.00 0.00 C ATOM 651 O ALA A 44 -15.908 0.771 2.277 1.00 0.00 O ATOM 652 CB ALA A 44 -18.859 -0.599 2.842 1.00 0.00 C ATOM 0 H ALA A 44 -18.100 -2.311 4.331 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.127 -1.356 1.747 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.028 0.222 2.146 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.512 -1.433 2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.079 -0.266 3.856 1.00 0.00 H new ATOM 658 N ARG A 45 -16.247 0.321 4.411 1.00 0.00 N ATOM 659 CA ARG A 45 -15.327 1.415 4.848 1.00 0.00 C ATOM 660 C ARG A 45 -13.876 1.057 4.496 1.00 0.00 C ATOM 661 O ARG A 45 -13.074 1.916 4.182 1.00 0.00 O ATOM 662 CB ARG A 45 -15.503 1.511 6.369 1.00 0.00 C ATOM 663 CG ARG A 45 -15.598 2.983 6.785 1.00 0.00 C ATOM 664 CD ARG A 45 -16.716 3.151 7.820 1.00 0.00 C ATOM 665 NE ARG A 45 -16.036 3.624 9.062 1.00 0.00 N ATOM 666 CZ ARG A 45 -16.673 4.401 9.896 1.00 0.00 C ATOM 667 NH1 ARG A 45 -17.372 3.877 10.869 1.00 0.00 N ATOM 668 NH2 ARG A 45 -16.608 5.699 9.758 1.00 0.00 N ATOM 0 H ARG A 45 -16.678 -0.209 5.168 1.00 0.00 H new ATOM 0 HA ARG A 45 -15.552 2.361 4.356 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -16.403 0.978 6.675 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -14.663 1.034 6.873 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -14.648 3.316 7.203 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -15.798 3.606 5.913 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -17.461 3.871 7.481 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.238 2.210 7.992 1.00 0.00 H new ATOM 0 HE ARG A 45 -15.076 3.341 9.259 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -17.419 2.864 10.975 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -17.871 4.482 11.522 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -16.060 6.104 8.999 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -17.105 6.307 10.409 1.00 0.00 H new ATOM 682 N SER A 46 -13.538 -0.211 4.552 1.00 0.00 N ATOM 683 CA SER A 46 -12.145 -0.645 4.231 1.00 0.00 C ATOM 684 C SER A 46 -11.842 -0.466 2.737 1.00 0.00 C ATOM 685 O SER A 46 -10.798 0.036 2.369 1.00 0.00 O ATOM 686 CB SER A 46 -12.093 -2.126 4.613 1.00 0.00 C ATOM 687 OG SER A 46 -10.762 -2.474 4.971 1.00 0.00 O ATOM 0 H SER A 46 -14.174 -0.966 4.808 1.00 0.00 H new ATOM 0 HA SER A 46 -11.404 -0.053 4.769 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.769 -2.322 5.446 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.429 -2.741 3.778 1.00 0.00 H new ATOM 0 HG SER A 46 -10.727 -3.422 5.218 1.00 0.00 H new ATOM 693 N CYS A 47 -12.742 -0.882 1.874 1.00 0.00 N ATOM 694 CA CYS A 47 -12.493 -0.743 0.401 1.00 0.00 C ATOM 695 C CYS A 47 -12.532 0.727 -0.032 1.00 0.00 C ATOM 696 O CYS A 47 -11.837 1.122 -0.949 1.00 0.00 O ATOM 697 CB CYS A 47 -13.618 -1.519 -0.283 1.00 0.00 C ATOM 698 SG CYS A 47 -13.340 -1.516 -2.071 1.00 0.00 S ATOM 0 H CYS A 47 -13.634 -1.310 2.124 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.507 -1.124 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.650 -2.542 0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.582 -1.065 -0.052 1.00 0.00 H new ATOM 0 HG CYS A 47 -14.293 -2.176 -2.659 1.00 0.00 H new ATOM 703 N CYS A 48 -13.340 1.537 0.605 1.00 0.00 N ATOM 704 CA CYS A 48 -13.416 2.977 0.206 1.00 0.00 C ATOM 705 C CYS A 48 -12.079 3.685 0.465 1.00 0.00 C ATOM 706 O CYS A 48 -11.623 4.475 -0.338 1.00 0.00 O ATOM 707 CB CYS A 48 -14.509 3.583 1.084 1.00 0.00 C ATOM 708 SG CYS A 48 -14.720 5.333 0.670 1.00 0.00 S ATOM 0 H CYS A 48 -13.947 1.267 1.379 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.633 3.087 -0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.447 3.048 0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.245 3.477 2.136 1.00 0.00 H new ATOM 713 N SER A 49 -11.456 3.415 1.584 1.00 0.00 N ATOM 714 CA SER A 49 -10.157 4.082 1.901 1.00 0.00 C ATOM 715 C SER A 49 -8.979 3.374 1.216 1.00 0.00 C ATOM 716 O SER A 49 -7.948 3.973 0.974 1.00 0.00 O ATOM 717 CB SER A 49 -10.028 3.984 3.422 1.00 0.00 C ATOM 718 OG SER A 49 -8.867 4.688 3.842 1.00 0.00 O ATOM 0 H SER A 49 -11.791 2.761 2.292 1.00 0.00 H new ATOM 0 HA SER A 49 -10.138 5.112 1.545 1.00 0.00 H new ATOM 0 HB2 SER A 49 -10.914 4.402 3.901 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.964 2.939 3.726 1.00 0.00 H new ATOM 0 HG SER A 49 -8.783 4.628 4.817 1.00 0.00 H new ATOM 724 N ARG A 50 -9.114 2.110 0.914 1.00 0.00 N ATOM 725 CA ARG A 50 -7.988 1.374 0.261 1.00 0.00 C ATOM 726 C ARG A 50 -8.076 1.453 -1.270 1.00 0.00 C ATOM 727 O ARG A 50 -7.069 1.392 -1.950 1.00 0.00 O ATOM 728 CB ARG A 50 -8.135 -0.077 0.729 1.00 0.00 C ATOM 729 CG ARG A 50 -6.887 -0.877 0.335 1.00 0.00 C ATOM 730 CD ARG A 50 -5.831 -0.762 1.439 1.00 0.00 C ATOM 731 NE ARG A 50 -4.624 -0.198 0.768 1.00 0.00 N ATOM 732 CZ ARG A 50 -4.247 1.027 1.024 1.00 0.00 C ATOM 733 NH1 ARG A 50 -3.672 1.309 2.164 1.00 0.00 N ATOM 734 NH2 ARG A 50 -4.443 1.967 0.137 1.00 0.00 N ATOM 0 H ARG A 50 -9.952 1.555 1.090 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.024 1.804 0.532 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.272 -0.108 1.810 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -9.022 -0.525 0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -7.149 -1.923 0.176 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.485 -0.503 -0.607 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.173 -0.113 2.245 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.617 -1.735 1.882 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.093 -0.768 0.110 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -3.518 0.573 2.853 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -3.378 2.265 2.364 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.889 1.744 -0.753 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -4.150 2.924 0.334 1.00 0.00 H new ATOM 748 N LEU A 51 -9.262 1.563 -1.824 1.00 0.00 N ATOM 749 CA LEU A 51 -9.385 1.614 -3.318 1.00 0.00 C ATOM 750 C LEU A 51 -10.389 2.679 -3.794 1.00 0.00 C ATOM 751 O LEU A 51 -10.648 2.789 -4.979 1.00 0.00 O ATOM 752 CB LEU A 51 -9.882 0.218 -3.706 1.00 0.00 C ATOM 753 CG LEU A 51 -8.693 -0.736 -3.842 1.00 0.00 C ATOM 754 CD1 LEU A 51 -9.124 -2.149 -3.446 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.204 -0.742 -5.293 1.00 0.00 C ATOM 0 H LEU A 51 -10.142 1.619 -1.312 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.434 1.883 -3.779 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.574 -0.154 -2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.431 0.266 -4.646 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.887 -0.404 -3.188 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.277 -2.828 -3.543 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -9.471 -2.147 -2.413 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.931 -2.480 -4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.357 -1.422 -5.389 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.011 -1.073 -5.947 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.896 0.264 -5.577 1.00 0.00 H new ATOM 767 N GLY A 52 -10.964 3.455 -2.904 1.00 0.00 N ATOM 768 CA GLY A 52 -11.952 4.489 -3.345 1.00 0.00 C ATOM 769 C GLY A 52 -13.193 3.798 -3.935 1.00 0.00 C ATOM 770 O GLY A 52 -13.863 4.343 -4.792 1.00 0.00 O ATOM 0 H GLY A 52 -10.793 3.417 -1.899 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.239 5.116 -2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.500 5.145 -4.089 1.00 0.00 H new ATOM 774 N ARG A 53 -13.499 2.600 -3.488 1.00 0.00 N ATOM 775 CA ARG A 53 -14.685 1.868 -4.028 1.00 0.00 C ATOM 776 C ARG A 53 -15.706 1.603 -2.918 1.00 0.00 C ATOM 777 O ARG A 53 -15.352 1.409 -1.772 1.00 0.00 O ATOM 778 CB ARG A 53 -14.129 0.545 -4.562 1.00 0.00 C ATOM 779 CG ARG A 53 -13.609 0.743 -5.990 1.00 0.00 C ATOM 780 CD ARG A 53 -14.124 -0.386 -6.891 1.00 0.00 C ATOM 781 NE ARG A 53 -14.639 0.297 -8.114 1.00 0.00 N ATOM 782 CZ ARG A 53 -15.926 0.387 -8.324 1.00 0.00 C ATOM 783 NH1 ARG A 53 -16.701 0.921 -7.414 1.00 0.00 N ATOM 784 NH2 ARG A 53 -16.435 -0.053 -9.445 1.00 0.00 N ATOM 0 H ARG A 53 -12.975 2.099 -2.770 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.198 2.441 -4.800 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.325 0.191 -3.917 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.907 -0.219 -4.550 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.938 1.708 -6.376 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.519 0.754 -5.992 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.328 -1.088 -7.137 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.911 -0.957 -6.397 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.985 0.695 -8.788 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -16.300 1.266 -6.542 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -17.705 0.992 -7.577 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -15.828 -0.465 -10.153 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -17.439 0.016 -9.611 1.00 0.00 H new ATOM 798 N CYS A 54 -16.974 1.610 -3.262 1.00 0.00 N ATOM 799 CA CYS A 54 -18.061 1.376 -2.254 1.00 0.00 C ATOM 800 C CYS A 54 -17.971 2.447 -1.166 1.00 0.00 C ATOM 801 O CYS A 54 -17.970 2.166 0.018 1.00 0.00 O ATOM 802 CB CYS A 54 -17.820 -0.027 -1.675 1.00 0.00 C ATOM 803 SG CYS A 54 -18.402 -1.301 -2.833 1.00 0.00 S ATOM 0 H CYS A 54 -17.307 1.770 -4.213 1.00 0.00 H new ATOM 0 HA CYS A 54 -19.056 1.436 -2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.758 -0.167 -1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.340 -0.128 -0.722 1.00 0.00 H new ATOM 808 N CYS A 55 -17.875 3.680 -1.584 1.00 0.00 N ATOM 809 CA CYS A 55 -17.757 4.809 -0.621 1.00 0.00 C ATOM 810 C CYS A 55 -19.132 5.403 -0.269 1.00 0.00 C ATOM 811 O CYS A 55 -19.267 6.113 0.709 1.00 0.00 O ATOM 812 CB CYS A 55 -16.900 5.837 -1.361 1.00 0.00 C ATOM 813 SG CYS A 55 -15.163 5.333 -1.299 1.00 0.00 S ATOM 0 H CYS A 55 -17.873 3.955 -2.566 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.323 4.494 0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.228 5.921 -2.397 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -17.021 6.821 -0.907 1.00 0.00 H new ATOM 818 N HIS A 56 -20.151 5.125 -1.051 1.00 0.00 N ATOM 819 CA HIS A 56 -21.502 5.683 -0.750 1.00 0.00 C ATOM 820 C HIS A 56 -22.488 4.556 -0.402 1.00 0.00 C ATOM 821 O HIS A 56 -23.631 4.563 -0.825 1.00 0.00 O ATOM 822 CB HIS A 56 -21.924 6.404 -2.034 1.00 0.00 C ATOM 823 CG HIS A 56 -22.738 7.618 -1.684 1.00 0.00 C ATOM 824 ND1 HIS A 56 -22.160 8.862 -1.484 1.00 0.00 N ATOM 825 CD2 HIS A 56 -24.085 7.795 -1.493 1.00 0.00 C ATOM 826 CE1 HIS A 56 -23.149 9.724 -1.186 1.00 0.00 C ATOM 827 NE2 HIS A 56 -24.343 9.126 -1.178 1.00 0.00 N ATOM 0 H HIS A 56 -20.101 4.536 -1.882 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.490 6.354 0.109 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -21.043 6.696 -2.606 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.506 5.733 -2.666 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -24.832 7.019 -1.575 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -22.996 10.773 -0.978 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -25.249 9.553 -0.983 1.00 0.00 H new ATOM 835 N VAL A 57 -22.050 3.592 0.370 1.00 0.00 N ATOM 836 CA VAL A 57 -22.955 2.461 0.756 1.00 0.00 C ATOM 837 C VAL A 57 -23.938 2.922 1.841 1.00 0.00 C ATOM 838 O VAL A 57 -23.595 3.699 2.713 1.00 0.00 O ATOM 839 CB VAL A 57 -22.030 1.362 1.296 1.00 0.00 C ATOM 840 CG1 VAL A 57 -22.864 0.166 1.764 1.00 0.00 C ATOM 841 CG2 VAL A 57 -21.075 0.904 0.190 1.00 0.00 C ATOM 0 H VAL A 57 -21.105 3.538 0.750 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.549 2.105 -0.086 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.458 1.759 2.135 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -22.203 -0.611 2.146 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.545 0.484 2.554 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -23.439 -0.227 0.926 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -20.419 0.124 0.576 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -21.651 0.512 -0.649 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.475 1.750 -0.145 1.00 0.00 H new