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 X(o=0,f=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0.984 USER MOD Single : A 47 CYS SG : rot 180:sc= -1.23 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HD1:sc= -0.0879 X(o=-0.088,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.845 -6.056 -3.988 1.00 0.00 N ATOM 489 CA PRO A 33 -17.706 -6.171 -5.199 1.00 0.00 C ATOM 490 C PRO A 33 -18.117 -4.781 -5.709 1.00 0.00 C ATOM 491 O PRO A 33 -18.412 -3.887 -4.936 1.00 0.00 O ATOM 492 CB PRO A 33 -18.917 -6.961 -4.702 1.00 0.00 C ATOM 493 CG PRO A 33 -18.954 -6.714 -3.229 1.00 0.00 C ATOM 494 CD PRO A 33 -17.522 -6.569 -2.789 1.00 0.00 C ATOM 0 HA PRO A 33 -17.205 -6.655 -6.037 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.835 -6.623 -5.183 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.814 -8.023 -4.923 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.524 -5.814 -3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -19.439 -7.540 -2.708 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -17.428 -5.880 -1.949 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -17.102 -7.522 -2.468 1.00 0.00 H new ATOM 502 N VAL A 34 -18.130 -4.598 -7.010 1.00 0.00 N ATOM 503 CA VAL A 34 -18.512 -3.268 -7.596 1.00 0.00 C ATOM 504 C VAL A 34 -19.945 -2.878 -7.188 1.00 0.00 C ATOM 505 O VAL A 34 -20.258 -1.710 -7.046 1.00 0.00 O ATOM 506 CB VAL A 34 -18.412 -3.459 -9.118 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.898 -2.197 -9.842 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.955 -3.724 -9.506 1.00 0.00 C ATOM 0 H VAL A 34 -17.892 -5.315 -7.695 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.864 -2.467 -7.241 1.00 0.00 H new ATOM 0 HB VAL A 34 -19.035 -4.305 -9.407 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.823 -2.344 -10.919 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.936 -2.001 -9.574 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -18.281 -1.348 -9.547 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.885 -3.859 -10.585 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -16.339 -2.877 -9.206 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.603 -4.625 -9.004 1.00 0.00 H new ATOM 518 N SER A 35 -20.815 -3.844 -7.000 1.00 0.00 N ATOM 519 CA SER A 35 -22.226 -3.531 -6.604 1.00 0.00 C ATOM 520 C SER A 35 -22.318 -3.063 -5.137 1.00 0.00 C ATOM 521 O SER A 35 -23.382 -2.694 -4.675 1.00 0.00 O ATOM 522 CB SER A 35 -22.992 -4.843 -6.795 1.00 0.00 C ATOM 523 OG SER A 35 -24.361 -4.558 -7.060 1.00 0.00 O ATOM 0 H SER A 35 -20.608 -4.837 -7.104 1.00 0.00 H new ATOM 0 HA SER A 35 -22.633 -2.717 -7.204 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.561 -5.411 -7.619 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.904 -5.461 -5.902 1.00 0.00 H new ATOM 0 HG SER A 35 -24.852 -5.397 -7.184 1.00 0.00 H new ATOM 529 N CYS A 36 -21.220 -3.079 -4.403 1.00 0.00 N ATOM 530 CA CYS A 36 -21.245 -2.640 -2.966 1.00 0.00 C ATOM 531 C CYS A 36 -22.290 -3.438 -2.166 1.00 0.00 C ATOM 532 O CYS A 36 -22.838 -2.957 -1.190 1.00 0.00 O ATOM 533 CB CYS A 36 -21.601 -1.148 -2.993 1.00 0.00 C ATOM 534 SG CYS A 36 -20.202 -0.192 -3.640 1.00 0.00 S ATOM 0 H CYS A 36 -20.306 -3.379 -4.742 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.285 -2.814 -2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.482 -0.986 -3.615 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.853 -0.807 -1.989 1.00 0.00 H new ATOM 539 N ARG A 37 -22.563 -4.656 -2.570 1.00 0.00 N ATOM 540 CA ARG A 37 -23.560 -5.490 -1.839 1.00 0.00 C ATOM 541 C ARG A 37 -22.921 -6.810 -1.393 1.00 0.00 C ATOM 542 O ARG A 37 -21.891 -7.214 -1.899 1.00 0.00 O ATOM 543 CB ARG A 37 -24.686 -5.745 -2.845 1.00 0.00 C ATOM 544 CG ARG A 37 -25.694 -4.595 -2.781 1.00 0.00 C ATOM 545 CD ARG A 37 -26.674 -4.706 -3.953 1.00 0.00 C ATOM 546 NE ARG A 37 -27.992 -4.287 -3.395 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.423 -3.066 -3.576 1.00 0.00 C ATOM 548 NH1 ARG A 37 -28.902 -2.709 -4.739 1.00 0.00 N ATOM 549 NH2 ARG A 37 -28.374 -2.204 -2.594 1.00 0.00 N ATOM 0 H ARG A 37 -22.135 -5.107 -3.378 1.00 0.00 H new ATOM 0 HA ARG A 37 -23.928 -4.998 -0.939 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.277 -5.829 -3.852 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.181 -6.690 -2.622 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -26.236 -4.625 -1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -25.173 -3.638 -2.819 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.374 -4.064 -4.781 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -26.714 -5.725 -4.339 1.00 0.00 H new ATOM 0 HE ARG A 37 -28.558 -4.954 -2.871 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -28.939 -3.383 -5.504 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -29.239 -1.757 -4.881 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -28.000 -2.484 -1.688 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -28.710 -1.251 -2.734 1.00 0.00 H new ATOM 563 N GLY A 38 -23.523 -7.479 -0.441 1.00 0.00 N ATOM 564 CA GLY A 38 -22.953 -8.770 0.051 1.00 0.00 C ATOM 565 C GLY A 38 -21.681 -8.499 0.865 1.00 0.00 C ATOM 566 O GLY A 38 -20.777 -9.311 0.898 1.00 0.00 O ATOM 0 H GLY A 38 -24.386 -7.186 0.017 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -23.686 -9.291 0.667 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -22.724 -9.422 -0.792 1.00 0.00 H new ATOM 570 N ILE A 39 -21.610 -7.365 1.526 1.00 0.00 N ATOM 571 CA ILE A 39 -20.405 -7.032 2.346 1.00 0.00 C ATOM 572 C ILE A 39 -20.831 -6.324 3.634 1.00 0.00 C ATOM 573 O ILE A 39 -21.913 -5.770 3.721 1.00 0.00 O ATOM 574 CB ILE A 39 -19.545 -6.094 1.482 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.328 -4.810 1.169 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.158 -6.799 0.177 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.534 -3.936 0.196 1.00 0.00 C ATOM 0 H ILE A 39 -22.341 -6.654 1.531 1.00 0.00 H new ATOM 0 HA ILE A 39 -19.852 -7.927 2.629 1.00 0.00 H new ATOM 0 HB ILE A 39 -18.639 -5.834 2.030 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.297 -5.061 0.737 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.522 -4.259 2.089 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -18.549 -6.130 -0.431 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -18.589 -7.701 0.405 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -20.060 -7.068 -0.372 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -20.097 -3.028 -0.020 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.576 -3.671 0.644 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.362 -4.485 -0.730 1.00 0.00 H new ATOM 589 N SER A 40 -19.986 -6.331 4.629 1.00 0.00 N ATOM 590 CA SER A 40 -20.329 -5.652 5.911 1.00 0.00 C ATOM 591 C SER A 40 -20.072 -4.149 5.787 1.00 0.00 C ATOM 592 O SER A 40 -19.342 -3.709 4.918 1.00 0.00 O ATOM 593 CB SER A 40 -19.393 -6.261 6.957 1.00 0.00 C ATOM 594 OG SER A 40 -19.430 -7.678 6.863 1.00 0.00 O ATOM 0 H SER A 40 -19.070 -6.779 4.609 1.00 0.00 H new ATOM 0 HA SER A 40 -21.377 -5.786 6.178 1.00 0.00 H new ATOM 0 HB2 SER A 40 -18.375 -5.903 6.801 1.00 0.00 H new ATOM 0 HB3 SER A 40 -19.693 -5.945 7.956 1.00 0.00 H new ATOM 0 HG SER A 40 -18.829 -8.066 7.532 1.00 0.00 H new ATOM 600 N PHE A 41 -20.653 -3.362 6.657 1.00 0.00 N ATOM 601 CA PHE A 41 -20.429 -1.884 6.601 1.00 0.00 C ATOM 602 C PHE A 41 -18.927 -1.592 6.711 1.00 0.00 C ATOM 603 O PHE A 41 -18.383 -0.810 5.955 1.00 0.00 O ATOM 604 CB PHE A 41 -21.183 -1.314 7.807 1.00 0.00 C ATOM 605 CG PHE A 41 -21.183 0.198 7.744 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.026 0.864 6.845 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.340 0.932 8.587 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.026 2.263 6.791 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.340 2.330 8.532 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.182 2.996 7.634 1.00 0.00 C ATOM 0 H PHE A 41 -21.272 -3.678 7.403 1.00 0.00 H new ATOM 0 HA PHE A 41 -20.780 -1.441 5.669 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.207 -1.687 7.816 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -20.714 -1.649 8.732 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -22.676 0.298 6.194 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -19.690 0.419 9.280 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -22.677 2.777 6.099 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -19.690 2.896 9.183 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.181 4.075 7.591 1.00 0.00 H new ATOM 620 N SER A 42 -18.256 -2.234 7.637 1.00 0.00 N ATOM 621 CA SER A 42 -16.785 -2.018 7.790 1.00 0.00 C ATOM 622 C SER A 42 -16.055 -2.496 6.531 1.00 0.00 C ATOM 623 O SER A 42 -15.091 -1.894 6.100 1.00 0.00 O ATOM 624 CB SER A 42 -16.372 -2.858 9.002 1.00 0.00 C ATOM 625 OG SER A 42 -15.195 -2.307 9.582 1.00 0.00 O ATOM 0 H SER A 42 -18.665 -2.899 8.294 1.00 0.00 H new ATOM 0 HA SER A 42 -16.536 -0.966 7.929 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.177 -2.877 9.736 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.192 -3.889 8.699 1.00 0.00 H new ATOM 0 HG SER A 42 -14.931 -2.843 10.359 1.00 0.00 H new ATOM 631 N GLN A 43 -16.520 -3.566 5.933 1.00 0.00 N ATOM 632 CA GLN A 43 -15.869 -4.082 4.690 1.00 0.00 C ATOM 633 C GLN A 43 -16.016 -3.052 3.566 1.00 0.00 C ATOM 634 O GLN A 43 -15.073 -2.757 2.854 1.00 0.00 O ATOM 635 CB GLN A 43 -16.631 -5.369 4.347 1.00 0.00 C ATOM 636 CG GLN A 43 -15.643 -6.482 3.992 1.00 0.00 C ATOM 637 CD GLN A 43 -15.468 -7.411 5.196 1.00 0.00 C ATOM 638 OE1 GLN A 43 -16.116 -8.435 5.288 1.00 0.00 O ATOM 639 NE2 GLN A 43 -14.615 -7.096 6.131 1.00 0.00 N ATOM 0 H GLN A 43 -17.324 -4.105 6.254 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.803 -4.268 4.821 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.246 -5.674 5.193 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.306 -5.190 3.510 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.007 -7.046 3.133 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -14.682 -6.053 3.707 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -14.070 -6.237 6.056 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -14.493 -7.709 6.937 1.00 0.00 H new ATOM 648 N ALA A 44 -17.196 -2.497 3.414 1.00 0.00 N ATOM 649 CA ALA A 44 -17.420 -1.474 2.347 1.00 0.00 C ATOM 650 C ALA A 44 -16.680 -0.179 2.702 1.00 0.00 C ATOM 651 O ALA A 44 -16.140 0.492 1.843 1.00 0.00 O ATOM 652 CB ALA A 44 -18.934 -1.252 2.322 1.00 0.00 C ATOM 0 H ALA A 44 -18.014 -2.710 3.985 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.046 -1.794 1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.181 -0.511 1.561 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.436 -2.191 2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.266 -0.895 3.297 1.00 0.00 H new ATOM 658 N ARG A 45 -16.638 0.160 3.969 1.00 0.00 N ATOM 659 CA ARG A 45 -15.919 1.396 4.396 1.00 0.00 C ATOM 660 C ARG A 45 -14.411 1.214 4.175 1.00 0.00 C ATOM 661 O ARG A 45 -13.716 2.131 3.780 1.00 0.00 O ATOM 662 CB ARG A 45 -16.231 1.550 5.889 1.00 0.00 C ATOM 663 CG ARG A 45 -15.834 2.955 6.363 1.00 0.00 C ATOM 664 CD ARG A 45 -16.787 3.998 5.770 1.00 0.00 C ATOM 665 NE ARG A 45 -17.966 4.013 6.684 1.00 0.00 N ATOM 666 CZ ARG A 45 -18.175 5.037 7.468 1.00 0.00 C ATOM 667 NH1 ARG A 45 -18.799 6.090 7.010 1.00 0.00 N ATOM 668 NH2 ARG A 45 -17.761 5.006 8.709 1.00 0.00 N ATOM 0 H ARG A 45 -17.073 -0.369 4.725 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.228 2.275 3.831 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -17.293 1.383 6.067 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.690 0.797 6.462 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -15.863 3.002 7.452 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -14.810 3.173 6.061 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -16.315 4.979 5.719 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.079 3.732 4.754 1.00 0.00 H new ATOM 0 HE ARG A 45 -18.610 3.222 6.697 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -19.122 6.111 6.043 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -18.963 6.891 7.620 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -17.275 4.182 9.064 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -17.924 5.805 9.321 1.00 0.00 H new ATOM 682 N SER A 46 -13.912 0.027 4.428 1.00 0.00 N ATOM 683 CA SER A 46 -12.454 -0.244 4.240 1.00 0.00 C ATOM 684 C SER A 46 -12.062 -0.103 2.761 1.00 0.00 C ATOM 685 O SER A 46 -11.046 0.483 2.440 1.00 0.00 O ATOM 686 CB SER A 46 -12.255 -1.686 4.714 1.00 0.00 C ATOM 687 OG SER A 46 -10.959 -2.137 4.340 1.00 0.00 O ATOM 0 H SER A 46 -14.457 -0.769 4.759 1.00 0.00 H new ATOM 0 HA SER A 46 -11.833 0.460 4.795 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.373 -1.743 5.796 1.00 0.00 H new ATOM 0 HB3 SER A 46 -13.016 -2.332 4.276 1.00 0.00 H new ATOM 0 HG SER A 46 -10.833 -3.060 4.646 1.00 0.00 H new ATOM 693 N CYS A 47 -12.856 -0.640 1.863 1.00 0.00 N ATOM 694 CA CYS A 47 -12.523 -0.542 0.404 1.00 0.00 C ATOM 695 C CYS A 47 -12.561 0.916 -0.070 1.00 0.00 C ATOM 696 O CYS A 47 -11.849 1.294 -0.979 1.00 0.00 O ATOM 697 CB CYS A 47 -13.595 -1.355 -0.320 1.00 0.00 C ATOM 698 SG CYS A 47 -13.124 -1.549 -2.056 1.00 0.00 S ATOM 0 H CYS A 47 -13.718 -1.141 2.077 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.519 -0.916 0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.707 -2.332 0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.560 -0.854 -0.247 1.00 0.00 H new ATOM 0 HG CYS A 47 -14.032 -2.242 -2.677 1.00 0.00 H new ATOM 703 N CYS A 48 -13.385 1.734 0.530 1.00 0.00 N ATOM 704 CA CYS A 48 -13.456 3.164 0.099 1.00 0.00 C ATOM 705 C CYS A 48 -12.178 3.912 0.501 1.00 0.00 C ATOM 706 O CYS A 48 -11.644 4.693 -0.261 1.00 0.00 O ATOM 707 CB CYS A 48 -14.662 3.748 0.833 1.00 0.00 C ATOM 708 SG CYS A 48 -14.801 5.517 0.467 1.00 0.00 S ATOM 0 H CYS A 48 -14.009 1.478 1.295 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.552 3.255 -0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.571 3.231 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.555 3.596 1.907 1.00 0.00 H new ATOM 713 N SER A 49 -11.695 3.693 1.700 1.00 0.00 N ATOM 714 CA SER A 49 -10.465 4.411 2.158 1.00 0.00 C ATOM 715 C SER A 49 -9.181 3.740 1.644 1.00 0.00 C ATOM 716 O SER A 49 -8.138 4.363 1.592 1.00 0.00 O ATOM 717 CB SER A 49 -10.523 4.358 3.686 1.00 0.00 C ATOM 718 OG SER A 49 -10.384 5.673 4.207 1.00 0.00 O ATOM 0 H SER A 49 -12.099 3.049 2.380 1.00 0.00 H new ATOM 0 HA SER A 49 -10.438 5.431 1.774 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.469 3.924 4.011 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.729 3.717 4.070 1.00 0.00 H new ATOM 0 HG SER A 49 -10.422 5.643 5.186 1.00 0.00 H new ATOM 724 N ARG A 50 -9.237 2.485 1.274 1.00 0.00 N ATOM 725 CA ARG A 50 -8.001 1.798 0.779 1.00 0.00 C ATOM 726 C ARG A 50 -8.029 1.606 -0.747 1.00 0.00 C ATOM 727 O ARG A 50 -7.001 1.389 -1.360 1.00 0.00 O ATOM 728 CB ARG A 50 -7.988 0.440 1.490 1.00 0.00 C ATOM 729 CG ARG A 50 -6.943 0.450 2.613 1.00 0.00 C ATOM 730 CD ARG A 50 -7.298 1.521 3.653 1.00 0.00 C ATOM 731 NE ARG A 50 -8.452 0.963 4.418 1.00 0.00 N ATOM 732 CZ ARG A 50 -8.246 0.185 5.452 1.00 0.00 C ATOM 733 NH1 ARG A 50 -7.428 0.558 6.405 1.00 0.00 N ATOM 734 NH2 ARG A 50 -8.861 -0.964 5.535 1.00 0.00 N ATOM 0 H ARG A 50 -10.078 1.908 1.292 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.109 2.388 0.990 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.974 0.225 1.901 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.761 -0.352 0.776 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -6.899 -0.530 3.089 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -5.954 0.648 2.199 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.453 1.726 4.310 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.564 2.463 3.172 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.406 1.188 4.134 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.949 1.457 6.343 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.270 -0.050 7.209 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.501 -1.255 4.796 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.702 -1.571 6.339 1.00 0.00 H new ATOM 748 N LEU A 51 -9.186 1.665 -1.363 1.00 0.00 N ATOM 749 CA LEU A 51 -9.253 1.464 -2.846 1.00 0.00 C ATOM 750 C LEU A 51 -10.124 2.524 -3.544 1.00 0.00 C ATOM 751 O LEU A 51 -10.192 2.560 -4.759 1.00 0.00 O ATOM 752 CB LEU A 51 -9.871 0.074 -3.018 1.00 0.00 C ATOM 753 CG LEU A 51 -8.811 -0.893 -3.548 1.00 0.00 C ATOM 754 CD1 LEU A 51 -9.086 -2.300 -3.011 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.860 -0.914 -5.078 1.00 0.00 C ATOM 0 H LEU A 51 -10.081 1.842 -0.907 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.266 1.555 -3.299 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.260 -0.283 -2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.713 0.122 -3.708 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.825 -0.565 -3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.330 -2.988 -3.389 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -9.052 -2.287 -1.922 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -10.072 -2.628 -3.339 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.105 -1.603 -5.457 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.847 -1.241 -5.406 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.663 0.087 -5.462 1.00 0.00 H new ATOM 767 N GLY A 52 -10.796 3.377 -2.806 1.00 0.00 N ATOM 768 CA GLY A 52 -11.660 4.411 -3.456 1.00 0.00 C ATOM 769 C GLY A 52 -12.893 3.743 -4.083 1.00 0.00 C ATOM 770 O GLY A 52 -13.469 4.256 -5.024 1.00 0.00 O ATOM 0 H GLY A 52 -10.783 3.401 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.972 5.152 -2.720 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.094 4.941 -4.222 1.00 0.00 H new ATOM 774 N ARG A 53 -13.305 2.604 -3.570 1.00 0.00 N ATOM 775 CA ARG A 53 -14.500 1.907 -4.138 1.00 0.00 C ATOM 776 C ARG A 53 -15.575 1.727 -3.063 1.00 0.00 C ATOM 777 O ARG A 53 -15.279 1.595 -1.891 1.00 0.00 O ATOM 778 CB ARG A 53 -13.992 0.541 -4.611 1.00 0.00 C ATOM 779 CG ARG A 53 -13.542 0.628 -6.076 1.00 0.00 C ATOM 780 CD ARG A 53 -14.741 0.949 -6.981 1.00 0.00 C ATOM 781 NE ARG A 53 -15.615 -0.260 -6.934 1.00 0.00 N ATOM 782 CZ ARG A 53 -16.888 -0.155 -7.209 1.00 0.00 C ATOM 783 NH1 ARG A 53 -17.275 0.074 -8.438 1.00 0.00 N ATOM 784 NH2 ARG A 53 -17.773 -0.276 -6.256 1.00 0.00 N ATOM 0 H ARG A 53 -12.863 2.130 -2.783 1.00 0.00 H new ATOM 0 HA ARG A 53 -14.950 2.477 -4.950 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.161 0.216 -3.985 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.780 -0.205 -4.507 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.779 1.398 -6.184 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.089 -0.315 -6.381 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -15.274 1.832 -6.627 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.417 1.159 -8.000 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.219 -1.167 -6.687 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -16.583 0.170 -9.181 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -18.269 0.156 -8.653 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -17.470 -0.452 -5.298 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -18.767 -0.194 -6.470 1.00 0.00 H new ATOM 798 N CYS A 54 -16.822 1.740 -3.468 1.00 0.00 N ATOM 799 CA CYS A 54 -17.956 1.590 -2.498 1.00 0.00 C ATOM 800 C CYS A 54 -17.881 2.721 -1.473 1.00 0.00 C ATOM 801 O CYS A 54 -17.953 2.512 -0.277 1.00 0.00 O ATOM 802 CB CYS A 54 -17.780 0.217 -1.832 1.00 0.00 C ATOM 803 SG CYS A 54 -18.561 -1.070 -2.847 1.00 0.00 S ATOM 0 H CYS A 54 -17.107 1.849 -4.441 1.00 0.00 H new ATOM 0 HA CYS A 54 -18.931 1.647 -2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.720 -0.002 -1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.225 0.227 -0.837 1.00 0.00 H new ATOM 808 N CYS A 55 -17.722 3.921 -1.958 1.00 0.00 N ATOM 809 CA CYS A 55 -17.617 5.104 -1.061 1.00 0.00 C ATOM 810 C CYS A 55 -18.996 5.738 -0.805 1.00 0.00 C ATOM 811 O CYS A 55 -19.126 6.640 0.001 1.00 0.00 O ATOM 812 CB CYS A 55 -16.703 6.067 -1.820 1.00 0.00 C ATOM 813 SG CYS A 55 -14.974 5.604 -1.544 1.00 0.00 S ATOM 0 H CYS A 55 -17.660 4.134 -2.954 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.228 4.844 -0.077 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -16.932 6.039 -2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.875 7.089 -1.484 1.00 0.00 H new ATOM 818 N HIS A 56 -20.026 5.272 -1.476 1.00 0.00 N ATOM 819 CA HIS A 56 -21.388 5.843 -1.264 1.00 0.00 C ATOM 820 C HIS A 56 -22.348 4.742 -0.788 1.00 0.00 C ATOM 821 O HIS A 56 -23.459 4.619 -1.271 1.00 0.00 O ATOM 822 CB HIS A 56 -21.805 6.379 -2.638 1.00 0.00 C ATOM 823 CG HIS A 56 -22.712 7.572 -2.475 1.00 0.00 C ATOM 824 ND1 HIS A 56 -23.449 7.797 -1.320 1.00 0.00 N ATOM 825 CD2 HIS A 56 -23.012 8.613 -3.317 1.00 0.00 C ATOM 826 CE1 HIS A 56 -24.148 8.932 -1.500 1.00 0.00 C ATOM 827 NE2 HIS A 56 -23.919 9.470 -2.700 1.00 0.00 N ATOM 0 H HIS A 56 -19.977 4.519 -2.162 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.405 6.624 -0.504 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.921 6.660 -3.211 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.316 5.598 -3.202 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -22.606 8.747 -4.309 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -24.814 9.357 -0.763 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -24.322 10.325 -3.083 1.00 0.00 H new ATOM 835 N VAL A 57 -21.920 3.937 0.154 1.00 0.00 N ATOM 836 CA VAL A 57 -22.795 2.834 0.663 1.00 0.00 C ATOM 837 C VAL A 57 -23.664 3.329 1.828 1.00 0.00 C ATOM 838 O VAL A 57 -23.167 3.876 2.796 1.00 0.00 O ATOM 839 CB VAL A 57 -21.834 1.736 1.141 1.00 0.00 C ATOM 840 CG1 VAL A 57 -22.632 0.500 1.565 1.00 0.00 C ATOM 841 CG2 VAL A 57 -20.883 1.353 0.005 1.00 0.00 C ATOM 0 H VAL A 57 -21.001 3.996 0.593 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.475 2.471 -0.108 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.260 2.110 1.989 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -21.947 -0.277 1.904 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.310 0.765 2.377 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -23.209 0.131 0.717 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -20.202 0.574 0.347 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -21.459 0.984 -0.843 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.309 2.228 -0.299 1.00 0.00 H new