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= -0.0273 X(o=-0.027,f=-0.49) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= 0 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=-0.1) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.318 -5.777 -4.572 1.00 0.00 N ATOM 489 CA PRO A 33 -17.305 -5.721 -5.685 1.00 0.00 C ATOM 490 C PRO A 33 -17.878 -4.305 -5.836 1.00 0.00 C ATOM 491 O PRO A 33 -18.157 -3.631 -4.862 1.00 0.00 O ATOM 492 CB PRO A 33 -18.389 -6.709 -5.252 1.00 0.00 C ATOM 493 CG PRO A 33 -18.274 -6.774 -3.763 1.00 0.00 C ATOM 494 CD PRO A 33 -16.819 -6.568 -3.438 1.00 0.00 C ATOM 0 HA PRO A 33 -16.870 -5.969 -6.653 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.379 -6.369 -5.558 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.234 -7.689 -5.704 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -18.889 -6.007 -3.292 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -18.623 -7.736 -3.388 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -16.690 -6.040 -2.493 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.291 -7.517 -3.347 1.00 0.00 H new ATOM 502 N VAL A 34 -18.056 -3.855 -7.056 1.00 0.00 N ATOM 503 CA VAL A 34 -18.615 -2.484 -7.290 1.00 0.00 C ATOM 504 C VAL A 34 -20.063 -2.400 -6.778 1.00 0.00 C ATOM 505 O VAL A 34 -20.524 -1.346 -6.382 1.00 0.00 O ATOM 506 CB VAL A 34 -18.564 -2.284 -8.811 1.00 0.00 C ATOM 507 CG1 VAL A 34 -19.283 -0.986 -9.190 1.00 0.00 C ATOM 508 CG2 VAL A 34 -17.104 -2.203 -9.267 1.00 0.00 C ATOM 0 H VAL A 34 -17.837 -4.380 -7.903 1.00 0.00 H new ATOM 0 HA VAL A 34 -18.051 -1.715 -6.761 1.00 0.00 H new ATOM 0 HB VAL A 34 -19.056 -3.126 -9.298 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -19.243 -0.850 -10.271 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -20.323 -1.039 -8.869 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -18.795 -0.143 -8.700 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -17.068 -2.061 -10.347 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -16.615 -1.363 -8.774 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.589 -3.127 -9.005 1.00 0.00 H new ATOM 518 N SER A 35 -20.776 -3.502 -6.781 1.00 0.00 N ATOM 519 CA SER A 35 -22.191 -3.493 -6.291 1.00 0.00 C ATOM 520 C SER A 35 -22.246 -3.220 -4.779 1.00 0.00 C ATOM 521 O SER A 35 -23.263 -2.796 -4.264 1.00 0.00 O ATOM 522 CB SER A 35 -22.730 -4.892 -6.603 1.00 0.00 C ATOM 523 OG SER A 35 -24.144 -4.833 -6.730 1.00 0.00 O ATOM 0 H SER A 35 -20.438 -4.409 -7.103 1.00 0.00 H new ATOM 0 HA SER A 35 -22.779 -2.710 -6.769 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.286 -5.268 -7.525 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.453 -5.586 -5.809 1.00 0.00 H new ATOM 0 HG SER A 35 -24.492 -5.727 -6.931 1.00 0.00 H new ATOM 529 N CYS A 36 -21.162 -3.461 -4.069 1.00 0.00 N ATOM 530 CA CYS A 36 -21.136 -3.223 -2.585 1.00 0.00 C ATOM 531 C CYS A 36 -22.201 -4.073 -1.875 1.00 0.00 C ATOM 532 O CYS A 36 -22.702 -3.706 -0.825 1.00 0.00 O ATOM 533 CB CYS A 36 -21.418 -1.727 -2.403 1.00 0.00 C ATOM 534 SG CYS A 36 -20.088 -0.761 -3.166 1.00 0.00 S ATOM 0 H CYS A 36 -20.288 -3.815 -4.458 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.178 -3.506 -2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.375 -1.469 -2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.493 -1.487 -1.342 1.00 0.00 H new ATOM 539 N ARG A 37 -22.542 -5.211 -2.431 1.00 0.00 N ATOM 540 CA ARG A 37 -23.564 -6.091 -1.789 1.00 0.00 C ATOM 541 C ARG A 37 -22.885 -7.290 -1.115 1.00 0.00 C ATOM 542 O ARG A 37 -21.884 -7.796 -1.590 1.00 0.00 O ATOM 543 CB ARG A 37 -24.470 -6.564 -2.930 1.00 0.00 C ATOM 544 CG ARG A 37 -25.207 -5.367 -3.543 1.00 0.00 C ATOM 545 CD ARG A 37 -26.516 -5.124 -2.785 1.00 0.00 C ATOM 546 NE ARG A 37 -27.494 -4.709 -3.833 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.563 -5.429 -4.050 1.00 0.00 C ATOM 548 NH1 ARG A 37 -28.528 -6.402 -4.923 1.00 0.00 N ATOM 549 NH2 ARG A 37 -29.664 -5.175 -3.393 1.00 0.00 N ATOM 0 H ARG A 37 -22.154 -5.567 -3.304 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.126 -5.565 -1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -23.876 -7.066 -3.694 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.190 -7.292 -2.556 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.578 -4.478 -3.497 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -25.415 -5.556 -4.596 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.848 -6.025 -2.270 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -26.396 -4.350 -2.027 1.00 0.00 H new ATOM 0 HE ARG A 37 -27.328 -3.864 -4.380 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -27.667 -6.598 -5.434 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -29.362 -6.965 -5.093 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -29.688 -4.416 -2.712 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -30.499 -5.736 -3.561 1.00 0.00 H new ATOM 563 N GLY A 38 -23.427 -7.749 -0.014 1.00 0.00 N ATOM 564 CA GLY A 38 -22.827 -8.919 0.698 1.00 0.00 C ATOM 565 C GLY A 38 -21.671 -8.468 1.603 1.00 0.00 C ATOM 566 O GLY A 38 -20.771 -9.236 1.887 1.00 0.00 O ATOM 0 H GLY A 38 -24.263 -7.362 0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -23.590 -9.418 1.295 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -22.465 -9.646 -0.028 1.00 0.00 H new ATOM 570 N ILE A 39 -21.688 -7.238 2.065 1.00 0.00 N ATOM 571 CA ILE A 39 -20.592 -6.752 2.959 1.00 0.00 C ATOM 572 C ILE A 39 -21.175 -5.941 4.120 1.00 0.00 C ATOM 573 O ILE A 39 -22.288 -5.450 4.052 1.00 0.00 O ATOM 574 CB ILE A 39 -19.682 -5.869 2.086 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.432 -4.598 1.664 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.242 -6.647 0.842 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.527 -3.734 0.784 1.00 0.00 C ATOM 0 H ILE A 39 -22.414 -6.552 1.860 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.035 -7.582 3.393 1.00 0.00 H new ATOM 0 HB ILE A 39 -18.802 -5.587 2.664 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.339 -4.863 1.120 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.741 -4.037 2.546 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -18.598 -6.017 0.228 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -18.694 -7.539 1.146 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -20.120 -6.939 0.266 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -20.062 -2.832 0.486 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.633 -3.457 1.343 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.240 -4.296 -0.105 1.00 0.00 H new ATOM 589 N SER A 40 -20.426 -5.792 5.179 1.00 0.00 N ATOM 590 CA SER A 40 -20.922 -5.007 6.346 1.00 0.00 C ATOM 591 C SER A 40 -20.633 -3.521 6.139 1.00 0.00 C ATOM 592 O SER A 40 -19.883 -3.142 5.257 1.00 0.00 O ATOM 593 CB SER A 40 -20.139 -5.536 7.547 1.00 0.00 C ATOM 594 OG SER A 40 -20.546 -6.868 7.826 1.00 0.00 O ATOM 0 H SER A 40 -19.489 -6.181 5.287 1.00 0.00 H new ATOM 0 HA SER A 40 -21.998 -5.111 6.483 1.00 0.00 H new ATOM 0 HB2 SER A 40 -19.069 -5.507 7.339 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.312 -4.901 8.416 1.00 0.00 H new ATOM 0 HG SER A 40 -20.043 -7.209 8.595 1.00 0.00 H new ATOM 600 N PHE A 41 -21.210 -2.680 6.955 1.00 0.00 N ATOM 601 CA PHE A 41 -20.958 -1.213 6.823 1.00 0.00 C ATOM 602 C PHE A 41 -19.464 -0.934 7.020 1.00 0.00 C ATOM 603 O PHE A 41 -18.858 -0.201 6.262 1.00 0.00 O ATOM 604 CB PHE A 41 -21.789 -0.562 7.935 1.00 0.00 C ATOM 605 CG PHE A 41 -21.875 0.931 7.706 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.713 1.443 6.706 1.00 0.00 C ATOM 607 CD2 PHE A 41 -21.121 1.803 8.501 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.793 2.825 6.502 1.00 0.00 C ATOM 609 CE2 PHE A 41 -21.202 3.185 8.295 1.00 0.00 C ATOM 610 CZ PHE A 41 -22.039 3.695 7.296 1.00 0.00 C ATOM 0 H PHE A 41 -21.845 -2.944 7.708 1.00 0.00 H new ATOM 0 HA PHE A 41 -21.233 -0.823 5.843 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.790 -0.994 7.954 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.336 -0.764 8.906 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -23.296 0.772 6.093 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -20.477 1.409 9.273 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -23.438 3.220 5.731 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -20.619 3.858 8.907 1.00 0.00 H new ATOM 0 HZ PHE A 41 -22.103 4.761 7.138 1.00 0.00 H new ATOM 620 N SER A 42 -18.866 -1.531 8.025 1.00 0.00 N ATOM 621 CA SER A 42 -17.406 -1.320 8.269 1.00 0.00 C ATOM 622 C SER A 42 -16.591 -1.902 7.110 1.00 0.00 C ATOM 623 O SER A 42 -15.608 -1.324 6.687 1.00 0.00 O ATOM 624 CB SER A 42 -17.095 -2.068 9.567 1.00 0.00 C ATOM 625 OG SER A 42 -15.903 -1.544 10.141 1.00 0.00 O ATOM 0 H SER A 42 -19.328 -2.155 8.686 1.00 0.00 H new ATOM 0 HA SER A 42 -17.153 -0.262 8.344 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.924 -1.965 10.267 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.978 -3.133 9.367 1.00 0.00 H new ATOM 0 HG SER A 42 -15.704 -2.021 10.973 1.00 0.00 H new ATOM 631 N GLN A 43 -17.000 -3.034 6.582 1.00 0.00 N ATOM 632 CA GLN A 43 -16.252 -3.638 5.436 1.00 0.00 C ATOM 633 C GLN A 43 -16.313 -2.700 4.228 1.00 0.00 C ATOM 634 O GLN A 43 -15.324 -2.480 3.555 1.00 0.00 O ATOM 635 CB GLN A 43 -16.966 -4.960 5.130 1.00 0.00 C ATOM 636 CG GLN A 43 -15.983 -5.939 4.477 1.00 0.00 C ATOM 637 CD GLN A 43 -15.123 -6.609 5.552 1.00 0.00 C ATOM 638 OE1 GLN A 43 -14.096 -6.085 5.937 1.00 0.00 O ATOM 639 NE2 GLN A 43 -15.500 -7.752 6.055 1.00 0.00 N ATOM 0 H GLN A 43 -17.815 -3.561 6.895 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.200 -3.800 5.669 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.366 -5.390 6.048 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.812 -4.782 4.466 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.530 -6.695 3.913 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.347 -5.410 3.767 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -16.362 -8.192 5.732 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -14.933 -8.206 6.771 1.00 0.00 H new ATOM 648 N ALA A 44 -17.468 -2.138 3.960 1.00 0.00 N ATOM 649 CA ALA A 44 -17.602 -1.201 2.805 1.00 0.00 C ATOM 650 C ALA A 44 -16.790 0.073 3.071 1.00 0.00 C ATOM 651 O ALA A 44 -16.157 0.611 2.181 1.00 0.00 O ATOM 652 CB ALA A 44 -19.099 -0.893 2.717 1.00 0.00 C ATOM 0 H ALA A 44 -18.324 -2.290 4.494 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.226 -1.624 1.874 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.281 -0.208 1.889 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.652 -1.818 2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.431 -0.434 3.648 1.00 0.00 H new ATOM 658 N ARG A 45 -16.790 0.540 4.296 1.00 0.00 N ATOM 659 CA ARG A 45 -16.003 1.764 4.639 1.00 0.00 C ATOM 660 C ARG A 45 -14.502 1.467 4.510 1.00 0.00 C ATOM 661 O ARG A 45 -13.724 2.295 4.072 1.00 0.00 O ATOM 662 CB ARG A 45 -16.360 2.077 6.098 1.00 0.00 C ATOM 663 CG ARG A 45 -16.890 3.508 6.203 1.00 0.00 C ATOM 664 CD ARG A 45 -18.385 3.481 6.531 1.00 0.00 C ATOM 665 NE ARG A 45 -18.750 4.907 6.772 1.00 0.00 N ATOM 666 CZ ARG A 45 -19.473 5.561 5.898 1.00 0.00 C ATOM 667 NH1 ARG A 45 -19.215 5.454 4.620 1.00 0.00 N ATOM 668 NH2 ARG A 45 -20.453 6.325 6.307 1.00 0.00 N ATOM 0 H ARG A 45 -17.302 0.125 5.074 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.229 2.601 3.979 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -17.111 1.373 6.458 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.481 1.957 6.731 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -16.348 4.051 6.977 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -16.723 4.038 5.265 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -18.962 3.059 5.709 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -18.586 2.868 7.409 1.00 0.00 H new ATOM 0 HE ARG A 45 -18.435 5.375 7.622 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -18.449 4.860 4.302 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -19.780 5.965 3.941 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -20.652 6.410 7.304 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -21.018 6.836 5.629 1.00 0.00 H new ATOM 682 N SER A 46 -14.099 0.282 4.904 1.00 0.00 N ATOM 683 CA SER A 46 -12.657 -0.107 4.833 1.00 0.00 C ATOM 684 C SER A 46 -12.145 -0.119 3.384 1.00 0.00 C ATOM 685 O SER A 46 -11.036 0.302 3.117 1.00 0.00 O ATOM 686 CB SER A 46 -12.603 -1.515 5.431 1.00 0.00 C ATOM 687 OG SER A 46 -11.249 -1.898 5.631 1.00 0.00 O ATOM 0 H SER A 46 -14.717 -0.440 5.276 1.00 0.00 H new ATOM 0 HA SER A 46 -12.025 0.601 5.368 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.142 -1.539 6.378 1.00 0.00 H new ATOM 0 HB3 SER A 46 -13.097 -2.223 4.765 1.00 0.00 H new ATOM 0 HG SER A 46 -11.217 -2.799 6.015 1.00 0.00 H new ATOM 693 N CYS A 47 -12.926 -0.610 2.448 1.00 0.00 N ATOM 694 CA CYS A 47 -12.443 -0.653 1.032 1.00 0.00 C ATOM 695 C CYS A 47 -12.511 0.729 0.370 1.00 0.00 C ATOM 696 O CYS A 47 -11.734 1.023 -0.517 1.00 0.00 O ATOM 697 CB CYS A 47 -13.351 -1.639 0.302 1.00 0.00 C ATOM 698 SG CYS A 47 -12.501 -2.204 -1.193 1.00 0.00 S ATOM 0 H CYS A 47 -13.865 -0.978 2.602 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.398 -0.961 0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.587 -2.486 0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.297 -1.163 0.043 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.258 -3.048 -1.830 1.00 0.00 H new ATOM 703 N CYS A 48 -13.419 1.582 0.786 1.00 0.00 N ATOM 704 CA CYS A 48 -13.495 2.941 0.159 1.00 0.00 C ATOM 705 C CYS A 48 -12.160 3.670 0.348 1.00 0.00 C ATOM 706 O CYS A 48 -11.667 4.323 -0.550 1.00 0.00 O ATOM 707 CB CYS A 48 -14.618 3.673 0.892 1.00 0.00 C ATOM 708 SG CYS A 48 -14.737 5.374 0.282 1.00 0.00 S ATOM 0 H CYS A 48 -14.101 1.400 1.522 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.691 2.891 -0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.564 3.154 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.425 3.674 1.965 1.00 0.00 H new ATOM 713 N SER A 49 -11.568 3.554 1.509 1.00 0.00 N ATOM 714 CA SER A 49 -10.259 4.227 1.753 1.00 0.00 C ATOM 715 C SER A 49 -9.101 3.326 1.297 1.00 0.00 C ATOM 716 O SER A 49 -8.023 3.801 0.996 1.00 0.00 O ATOM 717 CB SER A 49 -10.197 4.453 3.263 1.00 0.00 C ATOM 718 OG SER A 49 -9.145 5.363 3.557 1.00 0.00 O ATOM 0 H SER A 49 -11.935 3.022 2.298 1.00 0.00 H new ATOM 0 HA SER A 49 -10.172 5.161 1.199 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.147 4.848 3.623 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.030 3.507 3.778 1.00 0.00 H new ATOM 0 HG SER A 49 -9.102 5.512 4.525 1.00 0.00 H new ATOM 724 N ARG A 50 -9.314 2.034 1.250 1.00 0.00 N ATOM 725 CA ARG A 50 -8.226 1.101 0.824 1.00 0.00 C ATOM 726 C ARG A 50 -8.060 1.107 -0.703 1.00 0.00 C ATOM 727 O ARG A 50 -6.959 0.995 -1.206 1.00 0.00 O ATOM 728 CB ARG A 50 -8.674 -0.281 1.305 1.00 0.00 C ATOM 729 CG ARG A 50 -7.521 -1.279 1.158 1.00 0.00 C ATOM 730 CD ARG A 50 -7.767 -2.175 -0.061 1.00 0.00 C ATOM 731 NE ARG A 50 -8.839 -3.129 0.356 1.00 0.00 N ATOM 732 CZ ARG A 50 -8.599 -4.025 1.277 1.00 0.00 C ATOM 733 NH1 ARG A 50 -7.823 -5.042 1.010 1.00 0.00 N ATOM 734 NH2 ARG A 50 -9.135 -3.899 2.463 1.00 0.00 N ATOM 0 H ARG A 50 -10.198 1.584 1.489 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.262 1.392 1.241 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.992 -0.229 2.346 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -9.534 -0.617 0.726 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -6.577 -0.745 1.045 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.437 -1.888 2.058 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.079 -1.587 -0.924 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.859 -2.706 -0.348 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.760 -3.081 -0.079 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.406 -5.136 0.084 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.635 -5.742 1.728 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.739 -3.103 2.668 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.949 -4.597 3.183 1.00 0.00 H new ATOM 748 N LEU A 51 -9.138 1.218 -1.443 1.00 0.00 N ATOM 749 CA LEU A 51 -9.023 1.212 -2.936 1.00 0.00 C ATOM 750 C LEU A 51 -10.040 2.157 -3.594 1.00 0.00 C ATOM 751 O LEU A 51 -10.302 2.055 -4.780 1.00 0.00 O ATOM 752 CB LEU A 51 -9.309 -0.238 -3.339 1.00 0.00 C ATOM 753 CG LEU A 51 -8.037 -0.866 -3.909 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.042 -2.375 -3.644 1.00 0.00 C ATOM 755 CD2 LEU A 51 -7.974 -0.612 -5.418 1.00 0.00 C ATOM 0 H LEU A 51 -10.087 1.312 -1.080 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.042 1.559 -3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -9.653 -0.806 -2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.108 -0.270 -4.080 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.167 -0.419 -3.428 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.134 -2.819 -4.052 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.084 -2.556 -2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -8.912 -2.825 -4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.067 -1.060 -5.825 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.845 -1.057 -5.899 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.965 0.462 -5.606 1.00 0.00 H new ATOM 767 N GLY A 52 -10.616 3.071 -2.850 1.00 0.00 N ATOM 768 CA GLY A 52 -11.614 4.009 -3.452 1.00 0.00 C ATOM 769 C GLY A 52 -12.800 3.210 -4.007 1.00 0.00 C ATOM 770 O GLY A 52 -13.391 3.578 -5.005 1.00 0.00 O ATOM 0 H GLY A 52 -10.438 3.207 -1.855 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.960 4.719 -2.701 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.149 4.589 -4.249 1.00 0.00 H new ATOM 774 N ARG A 53 -13.146 2.116 -3.372 1.00 0.00 N ATOM 775 CA ARG A 53 -14.286 1.289 -3.867 1.00 0.00 C ATOM 776 C ARG A 53 -15.384 1.195 -2.805 1.00 0.00 C ATOM 777 O ARG A 53 -15.114 1.150 -1.620 1.00 0.00 O ATOM 778 CB ARG A 53 -13.692 -0.094 -4.138 1.00 0.00 C ATOM 779 CG ARG A 53 -13.194 -0.168 -5.585 1.00 0.00 C ATOM 780 CD ARG A 53 -14.345 -0.597 -6.503 1.00 0.00 C ATOM 781 NE ARG A 53 -13.965 -0.102 -7.858 1.00 0.00 N ATOM 782 CZ ARG A 53 -14.464 1.017 -8.310 1.00 0.00 C ATOM 783 NH1 ARG A 53 -15.652 1.029 -8.859 1.00 0.00 N ATOM 784 NH2 ARG A 53 -13.774 2.123 -8.214 1.00 0.00 N ATOM 0 H ARG A 53 -12.687 1.762 -2.533 1.00 0.00 H new ATOM 0 HA ARG A 53 -14.742 1.721 -4.758 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -12.869 -0.288 -3.450 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.443 -0.864 -3.962 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.808 0.802 -5.898 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.371 -0.878 -5.661 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.470 -1.680 -6.499 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.291 -0.166 -6.177 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.315 -0.638 -8.432 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -16.188 0.164 -8.934 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -16.042 1.903 -9.212 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -12.848 2.111 -7.787 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -14.162 2.998 -8.566 1.00 0.00 H new ATOM 798 N CYS A 54 -16.621 1.179 -3.236 1.00 0.00 N ATOM 799 CA CYS A 54 -17.778 1.104 -2.287 1.00 0.00 C ATOM 800 C CYS A 54 -17.744 2.319 -1.360 1.00 0.00 C ATOM 801 O CYS A 54 -17.728 2.206 -0.149 1.00 0.00 O ATOM 802 CB CYS A 54 -17.607 -0.208 -1.506 1.00 0.00 C ATOM 803 SG CYS A 54 -18.391 -1.564 -2.418 1.00 0.00 S ATOM 0 H CYS A 54 -16.883 1.215 -4.221 1.00 0.00 H new ATOM 0 HA CYS A 54 -18.740 1.114 -2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.548 -0.420 -1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.054 -0.115 -0.516 1.00 0.00 H new ATOM 808 N CYS A 55 -17.713 3.483 -1.944 1.00 0.00 N ATOM 809 CA CYS A 55 -17.657 4.739 -1.146 1.00 0.00 C ATOM 810 C CYS A 55 -19.057 5.360 -0.976 1.00 0.00 C ATOM 811 O CYS A 55 -19.266 6.192 -0.114 1.00 0.00 O ATOM 812 CB CYS A 55 -16.747 5.656 -1.964 1.00 0.00 C ATOM 813 SG CYS A 55 -15.020 5.176 -1.709 1.00 0.00 S ATOM 0 H CYS A 55 -17.724 3.620 -2.955 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.287 4.571 -0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.002 5.589 -3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.895 6.694 -1.665 1.00 0.00 H new ATOM 818 N HIS A 56 -20.015 4.963 -1.783 1.00 0.00 N ATOM 819 CA HIS A 56 -21.393 5.528 -1.663 1.00 0.00 C ATOM 820 C HIS A 56 -22.357 4.458 -1.127 1.00 0.00 C ATOM 821 O HIS A 56 -23.475 4.320 -1.591 1.00 0.00 O ATOM 822 CB HIS A 56 -21.768 5.943 -3.090 1.00 0.00 C ATOM 823 CG HIS A 56 -22.791 7.045 -3.049 1.00 0.00 C ATOM 824 ND1 HIS A 56 -24.149 6.794 -3.147 1.00 0.00 N ATOM 825 CD2 HIS A 56 -22.668 8.407 -2.929 1.00 0.00 C ATOM 826 CE1 HIS A 56 -24.786 7.977 -3.088 1.00 0.00 C ATOM 827 NE2 HIS A 56 -23.930 8.994 -2.955 1.00 0.00 N ATOM 0 H HIS A 56 -19.898 4.269 -2.521 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.446 6.368 -0.970 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.880 6.279 -3.626 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.165 5.086 -3.635 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -21.735 8.941 -2.830 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -25.859 8.091 -3.142 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -24.153 9.987 -2.887 1.00 0.00 H new ATOM 835 N VAL A 57 -21.923 3.695 -0.155 1.00 0.00 N ATOM 836 CA VAL A 57 -22.795 2.622 0.421 1.00 0.00 C ATOM 837 C VAL A 57 -23.794 3.223 1.421 1.00 0.00 C ATOM 838 O VAL A 57 -23.409 3.793 2.427 1.00 0.00 O ATOM 839 CB VAL A 57 -21.837 1.658 1.136 1.00 0.00 C ATOM 840 CG1 VAL A 57 -22.624 0.471 1.702 1.00 0.00 C ATOM 841 CG2 VAL A 57 -20.790 1.139 0.145 1.00 0.00 C ATOM 0 H VAL A 57 -20.997 3.769 0.267 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.379 2.117 -0.349 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.341 2.189 1.948 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -21.940 -0.210 2.208 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.368 0.833 2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -23.124 -0.055 0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -20.112 0.455 0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -21.289 0.614 -0.669 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.223 1.978 -0.258 1.00 0.00 H new