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= -0.143 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0.472 K(o=0.47,f=-5.3!) USER MOD Single : A 46 SER OG : rot 170:sc= 1.03 USER MOD Single : A 47 CYS SG : rot 180:sc= -1.27 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HD1:sc= -0.188 X(o=-0.19,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.552 -6.050 -4.170 1.00 0.00 N ATOM 489 CA PRO A 33 -17.251 -6.002 -5.485 1.00 0.00 C ATOM 490 C PRO A 33 -17.692 -4.568 -5.817 1.00 0.00 C ATOM 491 O PRO A 33 -18.075 -3.809 -4.945 1.00 0.00 O ATOM 492 CB PRO A 33 -18.460 -6.913 -5.277 1.00 0.00 C ATOM 493 CG PRO A 33 -18.697 -6.903 -3.801 1.00 0.00 C ATOM 494 CD PRO A 33 -17.345 -6.760 -3.156 1.00 0.00 C ATOM 0 HA PRO A 33 -16.620 -6.318 -6.316 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.331 -6.545 -5.820 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.262 -7.922 -5.639 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.352 -6.079 -3.518 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -19.186 -7.823 -3.480 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -17.403 -6.196 -2.225 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.911 -7.730 -2.915 1.00 0.00 H new ATOM 502 N VAL A 34 -17.641 -4.197 -7.078 1.00 0.00 N ATOM 503 CA VAL A 34 -18.061 -2.813 -7.484 1.00 0.00 C ATOM 504 C VAL A 34 -19.542 -2.576 -7.140 1.00 0.00 C ATOM 505 O VAL A 34 -19.948 -1.461 -6.872 1.00 0.00 O ATOM 506 CB VAL A 34 -17.833 -2.751 -9.003 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.655 -1.612 -9.615 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.349 -2.501 -9.286 1.00 0.00 C ATOM 0 H VAL A 34 -17.327 -4.793 -7.844 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.495 -2.043 -6.960 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.144 -3.698 -9.444 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.485 -1.578 -10.691 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.714 -1.782 -9.420 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -18.352 -0.664 -9.170 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.186 -2.457 -10.363 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -16.047 -1.556 -8.834 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -15.756 -3.312 -8.862 1.00 0.00 H new ATOM 518 N SER A 35 -20.345 -3.616 -7.140 1.00 0.00 N ATOM 519 CA SER A 35 -21.797 -3.454 -6.806 1.00 0.00 C ATOM 520 C SER A 35 -21.990 -3.116 -5.316 1.00 0.00 C ATOM 521 O SER A 35 -23.089 -2.809 -4.889 1.00 0.00 O ATOM 522 CB SER A 35 -22.435 -4.808 -7.133 1.00 0.00 C ATOM 523 OG SER A 35 -23.816 -4.622 -7.416 1.00 0.00 O ATOM 0 H SER A 35 -20.057 -4.570 -7.357 1.00 0.00 H new ATOM 0 HA SER A 35 -22.249 -2.637 -7.368 1.00 0.00 H new ATOM 0 HB2 SER A 35 -21.935 -5.261 -7.989 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.313 -5.492 -6.293 1.00 0.00 H new ATOM 0 HG SER A 35 -24.226 -5.487 -7.627 1.00 0.00 H new ATOM 529 N CYS A 36 -20.937 -3.174 -4.523 1.00 0.00 N ATOM 530 CA CYS A 36 -21.046 -2.862 -3.059 1.00 0.00 C ATOM 531 C CYS A 36 -22.046 -3.798 -2.363 1.00 0.00 C ATOM 532 O CYS A 36 -22.607 -3.463 -1.336 1.00 0.00 O ATOM 533 CB CYS A 36 -21.512 -1.405 -2.978 1.00 0.00 C ATOM 534 SG CYS A 36 -20.167 -0.310 -3.496 1.00 0.00 S ATOM 0 H CYS A 36 -19.999 -3.427 -4.834 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.092 -3.007 -2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.383 -1.255 -3.616 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.818 -1.166 -1.959 1.00 0.00 H new ATOM 539 N ARG A 37 -22.262 -4.972 -2.905 1.00 0.00 N ATOM 540 CA ARG A 37 -23.210 -5.928 -2.272 1.00 0.00 C ATOM 541 C ARG A 37 -22.447 -7.143 -1.731 1.00 0.00 C ATOM 542 O ARG A 37 -21.349 -7.442 -2.162 1.00 0.00 O ATOM 543 CB ARG A 37 -24.167 -6.343 -3.390 1.00 0.00 C ATOM 544 CG ARG A 37 -25.349 -7.106 -2.791 1.00 0.00 C ATOM 545 CD ARG A 37 -26.593 -6.906 -3.664 1.00 0.00 C ATOM 546 NE ARG A 37 -27.595 -6.255 -2.770 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.148 -5.124 -3.122 1.00 0.00 C ATOM 548 NH1 ARG A 37 -27.474 -4.007 -3.010 1.00 0.00 N ATOM 549 NH2 ARG A 37 -29.370 -5.110 -3.585 1.00 0.00 N ATOM 0 H ARG A 37 -21.819 -5.306 -3.761 1.00 0.00 H new ATOM 0 HA ARG A 37 -23.743 -5.487 -1.430 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.522 -5.462 -3.925 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -23.647 -6.968 -4.115 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -25.110 -8.167 -2.720 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -25.544 -6.755 -1.778 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.371 -6.281 -4.529 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -26.964 -7.857 -4.045 1.00 0.00 H new ATOM 0 HE ARG A 37 -27.848 -6.693 -1.884 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -26.520 -4.021 -2.649 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -27.903 -3.123 -3.284 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -29.893 -5.982 -3.672 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -29.801 -4.227 -3.860 1.00 0.00 H new ATOM 563 N GLY A 38 -23.027 -7.842 -0.787 1.00 0.00 N ATOM 564 CA GLY A 38 -22.351 -9.041 -0.205 1.00 0.00 C ATOM 565 C GLY A 38 -21.221 -8.613 0.745 1.00 0.00 C ATOM 566 O GLY A 38 -20.313 -9.377 1.013 1.00 0.00 O ATOM 0 H GLY A 38 -23.944 -7.632 -0.393 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -23.077 -9.649 0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -21.947 -9.662 -1.004 1.00 0.00 H new ATOM 570 N ILE A 39 -21.269 -7.406 1.263 1.00 0.00 N ATOM 571 CA ILE A 39 -20.197 -6.943 2.198 1.00 0.00 C ATOM 572 C ILE A 39 -20.816 -6.231 3.404 1.00 0.00 C ATOM 573 O ILE A 39 -21.896 -5.674 3.325 1.00 0.00 O ATOM 574 CB ILE A 39 -19.318 -5.971 1.394 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.122 -4.711 1.038 1.00 0.00 C ATOM 576 CG2 ILE A 39 -18.829 -6.654 0.112 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.292 -3.799 0.126 1.00 0.00 C ATOM 0 H ILE A 39 -22.004 -6.724 1.077 1.00 0.00 H new ATOM 0 HA ILE A 39 -19.613 -7.780 2.581 1.00 0.00 H new ATOM 0 HB ILE A 39 -18.457 -5.685 1.999 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.050 -4.991 0.539 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.397 -4.176 1.947 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -18.207 -5.961 -0.455 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -18.246 -7.538 0.370 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -19.686 -6.949 -0.493 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -19.870 -2.908 -0.121 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.376 -3.506 0.640 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.039 -4.333 -0.790 1.00 0.00 H new ATOM 589 N SER A 40 -20.131 -6.241 4.514 1.00 0.00 N ATOM 590 CA SER A 40 -20.660 -5.558 5.730 1.00 0.00 C ATOM 591 C SER A 40 -20.393 -4.055 5.642 1.00 0.00 C ATOM 592 O SER A 40 -19.653 -3.593 4.792 1.00 0.00 O ATOM 593 CB SER A 40 -19.897 -6.172 6.905 1.00 0.00 C ATOM 594 OG SER A 40 -20.262 -5.510 8.110 1.00 0.00 O ATOM 0 H SER A 40 -19.225 -6.694 4.632 1.00 0.00 H new ATOM 0 HA SER A 40 -21.737 -5.688 5.840 1.00 0.00 H new ATOM 0 HB2 SER A 40 -20.121 -7.236 6.981 1.00 0.00 H new ATOM 0 HB3 SER A 40 -18.823 -6.083 6.740 1.00 0.00 H new ATOM 0 HG SER A 40 -19.773 -5.906 8.862 1.00 0.00 H new ATOM 600 N PHE A 41 -20.983 -3.292 6.523 1.00 0.00 N ATOM 601 CA PHE A 41 -20.762 -1.812 6.507 1.00 0.00 C ATOM 602 C PHE A 41 -19.271 -1.515 6.713 1.00 0.00 C ATOM 603 O PHE A 41 -18.675 -0.757 5.972 1.00 0.00 O ATOM 604 CB PHE A 41 -21.595 -1.267 7.674 1.00 0.00 C ATOM 605 CG PHE A 41 -21.571 0.244 7.659 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.380 0.953 6.761 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.739 0.938 8.546 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.355 2.352 6.752 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.714 2.337 8.537 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.523 3.044 7.640 1.00 0.00 C ATOM 0 H PHE A 41 -21.609 -3.628 7.255 1.00 0.00 H new ATOM 0 HA PHE A 41 -21.055 -1.353 5.563 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.622 -1.624 7.598 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.198 -1.637 8.620 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -23.023 0.420 6.076 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -20.115 0.392 9.239 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -22.978 2.898 6.059 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -20.071 2.871 9.221 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.505 4.124 7.633 1.00 0.00 H new ATOM 620 N SER A 42 -18.668 -2.122 7.707 1.00 0.00 N ATOM 621 CA SER A 42 -17.211 -1.892 7.963 1.00 0.00 C ATOM 622 C SER A 42 -16.383 -2.354 6.759 1.00 0.00 C ATOM 623 O SER A 42 -15.392 -1.744 6.405 1.00 0.00 O ATOM 624 CB SER A 42 -16.880 -2.741 9.193 1.00 0.00 C ATOM 625 OG SER A 42 -15.625 -2.335 9.725 1.00 0.00 O ATOM 0 H SER A 42 -19.123 -2.768 8.353 1.00 0.00 H new ATOM 0 HA SER A 42 -16.985 -0.838 8.123 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.660 -2.629 9.946 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.848 -3.796 8.922 1.00 0.00 H new ATOM 0 HG SER A 42 -15.413 -2.877 10.513 1.00 0.00 H new ATOM 631 N GLN A 43 -16.793 -3.423 6.124 1.00 0.00 N ATOM 632 CA GLN A 43 -16.042 -3.926 4.934 1.00 0.00 C ATOM 633 C GLN A 43 -16.109 -2.896 3.802 1.00 0.00 C ATOM 634 O GLN A 43 -15.116 -2.595 3.167 1.00 0.00 O ATOM 635 CB GLN A 43 -16.767 -5.212 4.529 1.00 0.00 C ATOM 636 CG GLN A 43 -15.765 -6.362 4.417 1.00 0.00 C ATOM 637 CD GLN A 43 -16.401 -7.650 4.949 1.00 0.00 C ATOM 638 OE1 GLN A 43 -17.605 -7.819 4.896 1.00 0.00 O ATOM 639 NE2 GLN A 43 -15.638 -8.577 5.463 1.00 0.00 N ATOM 0 H GLN A 43 -17.616 -3.969 6.379 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.988 -4.101 5.148 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.532 -5.456 5.266 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.276 -5.068 3.576 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.463 -6.495 3.378 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -14.863 -6.129 4.983 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -14.628 -8.439 5.509 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -16.052 -9.439 5.818 1.00 0.00 H new ATOM 648 N ALA A 44 -17.276 -2.352 3.558 1.00 0.00 N ATOM 649 CA ALA A 44 -17.428 -1.334 2.474 1.00 0.00 C ATOM 650 C ALA A 44 -16.659 -0.055 2.830 1.00 0.00 C ATOM 651 O ALA A 44 -16.115 0.612 1.969 1.00 0.00 O ATOM 652 CB ALA A 44 -18.934 -1.064 2.395 1.00 0.00 C ATOM 0 H ALA A 44 -18.133 -2.571 4.066 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.028 -1.680 1.521 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.131 -0.324 1.619 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.457 -1.989 2.155 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.287 -0.686 3.355 1.00 0.00 H new ATOM 658 N ARG A 45 -16.601 0.283 4.098 1.00 0.00 N ATOM 659 CA ARG A 45 -15.858 1.508 4.522 1.00 0.00 C ATOM 660 C ARG A 45 -14.349 1.304 4.328 1.00 0.00 C ATOM 661 O ARG A 45 -13.640 2.203 3.912 1.00 0.00 O ATOM 662 CB ARG A 45 -16.185 1.684 6.009 1.00 0.00 C ATOM 663 CG ARG A 45 -17.073 2.915 6.201 1.00 0.00 C ATOM 664 CD ARG A 45 -18.476 2.634 5.646 1.00 0.00 C ATOM 665 NE ARG A 45 -18.854 3.864 4.888 1.00 0.00 N ATOM 666 CZ ARG A 45 -20.113 4.185 4.750 1.00 0.00 C ATOM 667 NH1 ARG A 45 -20.906 3.422 4.044 1.00 0.00 N ATOM 668 NH2 ARG A 45 -20.578 5.272 5.314 1.00 0.00 N ATOM 0 H ARG A 45 -17.038 -0.240 4.857 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.142 2.383 3.937 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -16.692 0.796 6.387 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.265 1.795 6.583 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -17.134 3.169 7.259 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -16.635 3.774 5.692 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -18.474 1.758 4.998 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -19.184 2.434 6.450 1.00 0.00 H new ATOM 0 HE ARG A 45 -18.129 4.453 4.478 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -20.541 2.578 3.602 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -21.889 3.671 3.935 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -19.957 5.868 5.861 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -21.561 5.522 5.206 1.00 0.00 H new ATOM 682 N SER A 46 -13.860 0.125 4.629 1.00 0.00 N ATOM 683 CA SER A 46 -12.400 -0.156 4.472 1.00 0.00 C ATOM 684 C SER A 46 -11.984 -0.090 2.996 1.00 0.00 C ATOM 685 O SER A 46 -10.929 0.416 2.668 1.00 0.00 O ATOM 686 CB SER A 46 -12.203 -1.573 5.019 1.00 0.00 C ATOM 687 OG SER A 46 -10.842 -1.750 5.395 1.00 0.00 O ATOM 0 H SER A 46 -14.413 -0.658 4.978 1.00 0.00 H new ATOM 0 HA SER A 46 -11.790 0.578 5.000 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.853 -1.737 5.878 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.482 -2.308 4.264 1.00 0.00 H new ATOM 0 HG SER A 46 -10.746 -2.590 5.890 1.00 0.00 H new ATOM 693 N CYS A 47 -12.800 -0.606 2.104 1.00 0.00 N ATOM 694 CA CYS A 47 -12.437 -0.579 0.653 1.00 0.00 C ATOM 695 C CYS A 47 -12.530 0.840 0.078 1.00 0.00 C ATOM 696 O CYS A 47 -11.789 1.194 -0.818 1.00 0.00 O ATOM 697 CB CYS A 47 -13.442 -1.495 -0.044 1.00 0.00 C ATOM 698 SG CYS A 47 -12.917 -1.738 -1.759 1.00 0.00 S ATOM 0 H CYS A 47 -13.697 -1.042 2.319 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.409 -0.908 0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.501 -2.453 0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.439 -1.055 -0.013 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.762 -2.518 -2.365 1.00 0.00 H new ATOM 703 N CYS A 48 -13.431 1.652 0.572 1.00 0.00 N ATOM 704 CA CYS A 48 -13.555 3.045 0.032 1.00 0.00 C ATOM 705 C CYS A 48 -12.230 3.799 0.192 1.00 0.00 C ATOM 706 O CYS A 48 -11.791 4.495 -0.702 1.00 0.00 O ATOM 707 CB CYS A 48 -14.646 3.710 0.869 1.00 0.00 C ATOM 708 SG CYS A 48 -14.755 5.468 0.444 1.00 0.00 S ATOM 0 H CYS A 48 -14.083 1.415 1.320 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.799 3.047 -1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.604 3.222 0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.424 3.595 1.930 1.00 0.00 H new ATOM 713 N SER A 49 -11.592 3.664 1.324 1.00 0.00 N ATOM 714 CA SER A 49 -10.295 4.373 1.543 1.00 0.00 C ATOM 715 C SER A 49 -9.125 3.567 0.961 1.00 0.00 C ATOM 716 O SER A 49 -8.099 4.121 0.615 1.00 0.00 O ATOM 717 CB SER A 49 -10.160 4.496 3.062 1.00 0.00 C ATOM 718 OG SER A 49 -8.996 5.250 3.372 1.00 0.00 O ATOM 0 H SER A 49 -11.912 3.094 2.107 1.00 0.00 H new ATOM 0 HA SER A 49 -10.276 5.345 1.049 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.043 4.981 3.479 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.097 3.506 3.514 1.00 0.00 H new ATOM 0 HG SER A 49 -8.908 5.331 4.345 1.00 0.00 H new ATOM 724 N ARG A 50 -9.265 2.270 0.858 1.00 0.00 N ATOM 725 CA ARG A 50 -8.151 1.432 0.310 1.00 0.00 C ATOM 726 C ARG A 50 -8.178 1.396 -1.227 1.00 0.00 C ATOM 727 O ARG A 50 -7.146 1.281 -1.858 1.00 0.00 O ATOM 728 CB ARG A 50 -8.389 0.029 0.877 1.00 0.00 C ATOM 729 CG ARG A 50 -7.045 -0.642 1.175 1.00 0.00 C ATOM 730 CD ARG A 50 -7.247 -2.154 1.329 1.00 0.00 C ATOM 731 NE ARG A 50 -7.072 -2.427 2.786 1.00 0.00 N ATOM 732 CZ ARG A 50 -8.107 -2.408 3.586 1.00 0.00 C ATOM 733 NH1 ARG A 50 -8.577 -1.268 4.018 1.00 0.00 N ATOM 734 NH2 ARG A 50 -8.674 -3.528 3.948 1.00 0.00 N ATOM 0 H ARG A 50 -10.102 1.753 1.129 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.178 1.835 0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.985 0.090 1.787 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.956 -0.570 0.164 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -6.340 -0.440 0.369 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.615 -0.228 2.087 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.238 -2.455 0.988 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.522 -2.710 0.734 1.00 0.00 H new ATOM 0 HE ARG A 50 -6.144 -2.629 3.158 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.137 -0.394 3.731 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.384 -1.253 4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -8.310 -4.418 3.607 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -9.481 -3.513 4.572 1.00 0.00 H new ATOM 748 N LEU A 51 -9.341 1.469 -1.832 1.00 0.00 N ATOM 749 CA LEU A 51 -9.411 1.409 -3.329 1.00 0.00 C ATOM 750 C LEU A 51 -10.424 2.409 -3.913 1.00 0.00 C ATOM 751 O LEU A 51 -10.685 2.397 -5.101 1.00 0.00 O ATOM 752 CB LEU A 51 -9.859 -0.024 -3.631 1.00 0.00 C ATOM 753 CG LEU A 51 -8.635 -0.914 -3.856 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.943 -2.335 -3.380 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.288 -0.942 -5.348 1.00 0.00 C ATOM 0 H LEU A 51 -10.239 1.567 -1.358 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.452 1.670 -3.776 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.454 -0.411 -2.803 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.497 -0.037 -4.515 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.790 -0.516 -3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.071 -2.969 -3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -9.189 -2.318 -2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.789 -2.732 -3.942 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.416 -1.576 -5.507 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.133 -1.339 -5.911 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.068 0.069 -5.689 1.00 0.00 H new ATOM 767 N GLY A 52 -11.001 3.269 -3.107 1.00 0.00 N ATOM 768 CA GLY A 52 -11.995 4.249 -3.647 1.00 0.00 C ATOM 769 C GLY A 52 -13.253 3.508 -4.127 1.00 0.00 C ATOM 770 O GLY A 52 -13.939 3.959 -5.025 1.00 0.00 O ATOM 0 H GLY A 52 -10.827 3.334 -2.104 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.261 4.973 -2.876 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.555 4.809 -4.472 1.00 0.00 H new ATOM 774 N ARG A 53 -13.559 2.373 -3.541 1.00 0.00 N ATOM 775 CA ARG A 53 -14.768 1.604 -3.966 1.00 0.00 C ATOM 776 C ARG A 53 -15.791 1.533 -2.827 1.00 0.00 C ATOM 777 O ARG A 53 -15.440 1.368 -1.674 1.00 0.00 O ATOM 778 CB ARG A 53 -14.258 0.202 -4.308 1.00 0.00 C ATOM 779 CG ARG A 53 -13.862 0.137 -5.788 1.00 0.00 C ATOM 780 CD ARG A 53 -15.115 -0.047 -6.653 1.00 0.00 C ATOM 781 NE ARG A 53 -14.772 0.566 -7.969 1.00 0.00 N ATOM 782 CZ ARG A 53 -15.097 1.807 -8.218 1.00 0.00 C ATOM 783 NH1 ARG A 53 -14.291 2.774 -7.866 1.00 0.00 N ATOM 784 NH2 ARG A 53 -16.227 2.078 -8.818 1.00 0.00 N ATOM 0 H ARG A 53 -13.021 1.948 -2.786 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.268 2.075 -4.812 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.401 -0.045 -3.682 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -15.031 -0.537 -4.097 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.342 1.051 -6.075 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.170 -0.689 -5.953 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -15.367 -1.102 -6.763 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.979 0.442 -6.204 1.00 0.00 H new ATOM 0 HE ARG A 53 -14.283 0.016 -8.675 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -13.411 2.559 -7.398 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -14.543 3.743 -8.059 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -16.854 1.321 -9.091 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -16.482 3.046 -9.013 1.00 0.00 H new ATOM 798 N CYS A 54 -17.051 1.666 -3.159 1.00 0.00 N ATOM 799 CA CYS A 54 -18.144 1.622 -2.134 1.00 0.00 C ATOM 800 C CYS A 54 -17.968 2.780 -1.154 1.00 0.00 C ATOM 801 O CYS A 54 -17.837 2.597 0.042 1.00 0.00 O ATOM 802 CB CYS A 54 -18.020 0.262 -1.432 1.00 0.00 C ATOM 803 SG CYS A 54 -18.529 -1.051 -2.571 1.00 0.00 S ATOM 0 H CYS A 54 -17.376 1.806 -4.116 1.00 0.00 H new ATOM 0 HA CYS A 54 -19.134 1.727 -2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.992 0.100 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.642 0.244 -0.537 1.00 0.00 H new ATOM 808 N CYS A 55 -17.948 3.975 -1.676 1.00 0.00 N ATOM 809 CA CYS A 55 -17.760 5.180 -0.823 1.00 0.00 C ATOM 810 C CYS A 55 -19.097 5.886 -0.530 1.00 0.00 C ATOM 811 O CYS A 55 -19.144 6.821 0.245 1.00 0.00 O ATOM 812 CB CYS A 55 -16.844 6.078 -1.656 1.00 0.00 C ATOM 813 SG CYS A 55 -15.140 5.480 -1.539 1.00 0.00 S ATOM 0 H CYS A 55 -18.056 4.169 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.344 4.932 0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.169 6.081 -2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.905 7.107 -1.300 1.00 0.00 H new ATOM 818 N HIS A 56 -20.180 5.453 -1.134 1.00 0.00 N ATOM 819 CA HIS A 56 -21.497 6.110 -0.875 1.00 0.00 C ATOM 820 C HIS A 56 -22.554 5.064 -0.490 1.00 0.00 C ATOM 821 O HIS A 56 -23.662 5.074 -0.991 1.00 0.00 O ATOM 822 CB HIS A 56 -21.857 6.800 -2.197 1.00 0.00 C ATOM 823 CG HIS A 56 -22.824 7.926 -1.939 1.00 0.00 C ATOM 824 ND1 HIS A 56 -23.832 8.252 -2.832 1.00 0.00 N ATOM 825 CD2 HIS A 56 -22.949 8.809 -0.893 1.00 0.00 C ATOM 826 CE1 HIS A 56 -24.512 9.292 -2.313 1.00 0.00 C ATOM 827 NE2 HIS A 56 -24.014 9.670 -1.133 1.00 0.00 N ATOM 0 H HIS A 56 -20.206 4.675 -1.793 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.453 6.818 -0.047 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.956 7.185 -2.674 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.299 6.079 -2.885 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -22.316 8.831 -0.018 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -25.357 9.763 -2.793 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -24.344 10.428 -0.536 1.00 0.00 H new ATOM 835 N VAL A 57 -22.218 4.162 0.401 1.00 0.00 N ATOM 836 CA VAL A 57 -23.203 3.117 0.821 1.00 0.00 C ATOM 837 C VAL A 57 -23.973 3.587 2.063 1.00 0.00 C ATOM 838 O VAL A 57 -23.404 3.774 3.124 1.00 0.00 O ATOM 839 CB VAL A 57 -22.364 1.872 1.139 1.00 0.00 C ATOM 840 CG1 VAL A 57 -23.272 0.753 1.660 1.00 0.00 C ATOM 841 CG2 VAL A 57 -21.655 1.394 -0.129 1.00 0.00 C ATOM 0 H VAL A 57 -21.306 4.105 0.854 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.943 2.914 0.047 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.626 2.125 1.900 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -22.671 -0.128 1.884 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.778 1.087 2.566 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -24.014 0.503 0.901 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -21.060 0.510 0.098 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -22.396 1.147 -0.889 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -21.003 2.184 -0.501 1.00 0.00 H new