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 Set 1.1: A 40 SER OG : rot 112:sc= 0.853 USER MOD Set 1.2: A 43 GLN : amide:sc= 0.649 K(o=1.5,f=-0.057) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.0011 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -3.11! 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 -16.254 -6.152 -3.944 1.00 0.00 N ATOM 489 CA PRO A 33 -17.221 -6.207 -5.072 1.00 0.00 C ATOM 490 C PRO A 33 -17.553 -4.790 -5.567 1.00 0.00 C ATOM 491 O PRO A 33 -17.531 -3.836 -4.811 1.00 0.00 O ATOM 492 CB PRO A 33 -18.448 -6.879 -4.462 1.00 0.00 C ATOM 493 CG PRO A 33 -18.356 -6.605 -2.995 1.00 0.00 C ATOM 494 CD PRO A 33 -16.892 -6.480 -2.657 1.00 0.00 C ATOM 0 HA PRO A 33 -16.838 -6.745 -5.939 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.369 -6.473 -4.881 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.451 -7.950 -4.663 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -18.889 -5.689 -2.740 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -18.816 -7.411 -2.423 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -16.719 -5.700 -1.916 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.498 -7.407 -2.241 1.00 0.00 H new ATOM 502 N VAL A 34 -17.860 -4.649 -6.833 1.00 0.00 N ATOM 503 CA VAL A 34 -18.195 -3.297 -7.385 1.00 0.00 C ATOM 504 C VAL A 34 -19.648 -2.922 -7.045 1.00 0.00 C ATOM 505 O VAL A 34 -19.981 -1.758 -6.923 1.00 0.00 O ATOM 506 CB VAL A 34 -18.000 -3.422 -8.902 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.409 -2.114 -9.586 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.525 -3.707 -9.206 1.00 0.00 C ATOM 0 H VAL A 34 -17.893 -5.412 -7.510 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.566 -2.513 -6.962 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.619 -4.238 -9.276 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.269 -2.207 -10.663 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.457 -1.904 -9.373 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -17.792 -1.298 -9.209 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.386 -3.796 -10.283 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -15.911 -2.890 -8.827 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.227 -4.638 -8.724 1.00 0.00 H new ATOM 518 N SER A 35 -20.513 -3.898 -6.887 1.00 0.00 N ATOM 519 CA SER A 35 -21.941 -3.597 -6.551 1.00 0.00 C ATOM 520 C SER A 35 -22.086 -3.155 -5.082 1.00 0.00 C ATOM 521 O SER A 35 -23.130 -2.673 -4.683 1.00 0.00 O ATOM 522 CB SER A 35 -22.694 -4.909 -6.790 1.00 0.00 C ATOM 523 OG SER A 35 -24.043 -4.622 -7.137 1.00 0.00 O ATOM 0 H SER A 35 -20.291 -4.889 -6.976 1.00 0.00 H new ATOM 0 HA SER A 35 -22.331 -2.780 -7.158 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.214 -5.476 -7.588 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.661 -5.529 -5.894 1.00 0.00 H new ATOM 0 HG SER A 35 -24.526 -5.460 -7.292 1.00 0.00 H new ATOM 529 N CYS A 36 -21.054 -3.322 -4.277 1.00 0.00 N ATOM 530 CA CYS A 36 -21.125 -2.919 -2.830 1.00 0.00 C ATOM 531 C CYS A 36 -22.269 -3.652 -2.109 1.00 0.00 C ATOM 532 O CYS A 36 -22.793 -3.177 -1.116 1.00 0.00 O ATOM 533 CB CYS A 36 -21.365 -1.405 -2.831 1.00 0.00 C ATOM 534 SG CYS A 36 -19.960 -0.563 -3.605 1.00 0.00 S ATOM 0 H CYS A 36 -20.161 -3.723 -4.564 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.209 -3.180 -2.300 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.283 -1.173 -3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.498 -1.048 -1.810 1.00 0.00 H new ATOM 539 N ARG A 37 -22.652 -4.809 -2.596 1.00 0.00 N ATOM 540 CA ARG A 37 -23.752 -5.581 -1.946 1.00 0.00 C ATOM 541 C ARG A 37 -23.186 -6.842 -1.286 1.00 0.00 C ATOM 542 O ARG A 37 -22.140 -7.336 -1.666 1.00 0.00 O ATOM 543 CB ARG A 37 -24.708 -5.956 -3.082 1.00 0.00 C ATOM 544 CG ARG A 37 -25.636 -4.776 -3.387 1.00 0.00 C ATOM 545 CD ARG A 37 -27.037 -5.075 -2.843 1.00 0.00 C ATOM 546 NE ARG A 37 -27.718 -3.750 -2.766 1.00 0.00 N ATOM 547 CZ ARG A 37 -27.551 -2.986 -1.717 1.00 0.00 C ATOM 548 NH1 ARG A 37 -28.030 -3.357 -0.558 1.00 0.00 N ATOM 549 NH2 ARG A 37 -26.905 -1.856 -1.830 1.00 0.00 N ATOM 0 H ARG A 37 -22.246 -5.251 -3.420 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.255 -5.007 -1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.141 -6.225 -3.973 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.296 -6.830 -2.802 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -25.245 -3.865 -2.934 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -25.681 -4.603 -4.462 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -27.577 -5.758 -3.499 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -26.986 -5.549 -1.863 1.00 0.00 H new ATOM 0 HE ARG A 37 -28.315 -3.439 -3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -28.533 -4.240 -0.473 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -27.901 -2.763 0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -26.532 -1.570 -2.735 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -26.774 -1.259 -1.013 1.00 0.00 H new ATOM 563 N GLY A 38 -23.871 -7.366 -0.300 1.00 0.00 N ATOM 564 CA GLY A 38 -23.380 -8.595 0.392 1.00 0.00 C ATOM 565 C GLY A 38 -22.130 -8.272 1.223 1.00 0.00 C ATOM 566 O GLY A 38 -21.273 -9.113 1.412 1.00 0.00 O ATOM 0 H GLY A 38 -24.751 -6.994 0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -24.162 -8.994 1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -23.148 -9.367 -0.342 1.00 0.00 H new ATOM 570 N ILE A 39 -22.022 -7.064 1.726 1.00 0.00 N ATOM 571 CA ILE A 39 -20.832 -6.692 2.551 1.00 0.00 C ATOM 572 C ILE A 39 -21.284 -6.005 3.840 1.00 0.00 C ATOM 573 O ILE A 39 -22.380 -5.479 3.925 1.00 0.00 O ATOM 574 CB ILE A 39 -19.994 -5.727 1.695 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.761 -4.414 1.483 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.688 -6.369 0.338 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.929 -3.463 0.618 1.00 0.00 C ATOM 0 H ILE A 39 -22.709 -6.320 1.599 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.252 -7.571 2.833 1.00 0.00 H new ATOM 0 HB ILE A 39 -19.058 -5.515 2.213 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.718 -4.615 1.002 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.979 -3.950 2.445 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -19.094 -5.681 -0.264 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -19.130 -7.293 0.490 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -20.622 -6.590 -0.179 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -20.477 -2.532 0.470 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.983 -3.252 1.116 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.734 -3.927 -0.349 1.00 0.00 H new ATOM 589 N SER A 40 -20.442 -6.000 4.836 1.00 0.00 N ATOM 590 CA SER A 40 -20.804 -5.343 6.122 1.00 0.00 C ATOM 591 C SER A 40 -20.548 -3.838 6.015 1.00 0.00 C ATOM 592 O SER A 40 -19.774 -3.394 5.188 1.00 0.00 O ATOM 593 CB SER A 40 -19.879 -5.969 7.170 1.00 0.00 C ATOM 594 OG SER A 40 -19.723 -7.359 6.904 1.00 0.00 O ATOM 0 H SER A 40 -19.515 -6.425 4.814 1.00 0.00 H new ATOM 0 HA SER A 40 -21.854 -5.481 6.380 1.00 0.00 H new ATOM 0 HB2 SER A 40 -18.908 -5.475 7.153 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.293 -5.824 8.168 1.00 0.00 H new ATOM 0 HG SER A 40 -18.800 -7.538 6.627 1.00 0.00 H new ATOM 600 N PHE A 41 -21.184 -3.051 6.846 1.00 0.00 N ATOM 601 CA PHE A 41 -20.964 -1.570 6.795 1.00 0.00 C ATOM 602 C PHE A 41 -19.473 -1.262 6.971 1.00 0.00 C ATOM 603 O PHE A 41 -18.908 -0.456 6.255 1.00 0.00 O ATOM 604 CB PHE A 41 -21.775 -1.001 7.965 1.00 0.00 C ATOM 605 CG PHE A 41 -21.681 0.508 7.966 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.381 1.257 7.011 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.890 1.158 8.922 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.289 2.653 7.012 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.799 2.554 8.923 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.498 3.302 7.968 1.00 0.00 C ATOM 0 H PHE A 41 -21.844 -3.367 7.556 1.00 0.00 H new ATOM 0 HA PHE A 41 -21.274 -1.136 5.844 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.817 -1.310 7.882 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.399 -1.399 8.908 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -22.992 0.757 6.274 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -20.350 0.581 9.659 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -22.828 3.230 6.275 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -20.189 3.055 9.661 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.427 4.380 7.969 1.00 0.00 H new ATOM 620 N SER A 42 -18.833 -1.912 7.911 1.00 0.00 N ATOM 621 CA SER A 42 -17.373 -1.679 8.133 1.00 0.00 C ATOM 622 C SER A 42 -16.570 -2.214 6.941 1.00 0.00 C ATOM 623 O SER A 42 -15.573 -1.636 6.547 1.00 0.00 O ATOM 624 CB SER A 42 -17.026 -2.456 9.405 1.00 0.00 C ATOM 625 OG SER A 42 -15.873 -1.881 10.010 1.00 0.00 O ATOM 0 H SER A 42 -19.260 -2.596 8.536 1.00 0.00 H new ATOM 0 HA SER A 42 -17.136 -0.620 8.232 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.865 -2.431 10.100 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.841 -3.503 9.166 1.00 0.00 H new ATOM 0 HG SER A 42 -15.650 -2.376 10.826 1.00 0.00 H new ATOM 631 N GLN A 43 -17.007 -3.309 6.360 1.00 0.00 N ATOM 632 CA GLN A 43 -16.284 -3.887 5.185 1.00 0.00 C ATOM 633 C GLN A 43 -16.341 -2.911 4.005 1.00 0.00 C ATOM 634 O GLN A 43 -15.360 -2.702 3.315 1.00 0.00 O ATOM 635 CB GLN A 43 -17.037 -5.183 4.853 1.00 0.00 C ATOM 636 CG GLN A 43 -16.041 -6.285 4.479 1.00 0.00 C ATOM 637 CD GLN A 43 -15.990 -7.342 5.589 1.00 0.00 C ATOM 638 OE1 GLN A 43 -17.013 -7.799 6.061 1.00 0.00 O ATOM 639 NE2 GLN A 43 -14.832 -7.754 6.030 1.00 0.00 N ATOM 0 H GLN A 43 -17.836 -3.827 6.652 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.231 -4.074 5.394 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.634 -5.496 5.709 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.728 -5.011 4.028 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.335 -6.748 3.537 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.050 -5.856 4.328 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -13.972 -7.373 5.637 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -14.788 -8.457 6.768 1.00 0.00 H new ATOM 648 N ALA A 44 -17.481 -2.303 3.780 1.00 0.00 N ATOM 649 CA ALA A 44 -17.605 -1.328 2.654 1.00 0.00 C ATOM 650 C ALA A 44 -16.744 -0.090 2.935 1.00 0.00 C ATOM 651 O ALA A 44 -16.141 0.473 2.040 1.00 0.00 O ATOM 652 CB ALA A 44 -19.093 -0.963 2.603 1.00 0.00 C ATOM 0 H ALA A 44 -18.330 -2.441 4.328 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.262 -1.741 1.705 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.265 -0.248 1.798 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.682 -1.862 2.422 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.391 -0.519 3.553 1.00 0.00 H new ATOM 658 N ARG A 45 -16.675 0.324 4.179 1.00 0.00 N ATOM 659 CA ARG A 45 -15.843 1.512 4.536 1.00 0.00 C ATOM 660 C ARG A 45 -14.356 1.206 4.295 1.00 0.00 C ATOM 661 O ARG A 45 -13.609 2.038 3.810 1.00 0.00 O ATOM 662 CB ARG A 45 -16.096 1.745 6.029 1.00 0.00 C ATOM 663 CG ARG A 45 -17.325 2.639 6.213 1.00 0.00 C ATOM 664 CD ARG A 45 -17.353 3.190 7.643 1.00 0.00 C ATOM 665 NE ARG A 45 -17.604 2.007 8.515 1.00 0.00 N ATOM 666 CZ ARG A 45 -16.907 1.836 9.607 1.00 0.00 C ATOM 667 NH1 ARG A 45 -17.233 2.484 10.695 1.00 0.00 N ATOM 668 NH2 ARG A 45 -15.883 1.023 9.609 1.00 0.00 N ATOM 0 H ARG A 45 -17.161 -0.113 4.962 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.097 2.386 3.936 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -16.249 0.792 6.534 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.224 2.212 6.487 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -17.300 3.460 5.497 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -18.233 2.070 6.014 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -16.409 3.673 7.897 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -18.136 3.939 7.761 1.00 0.00 H new ATOM 0 HE ARG A 45 -18.322 1.329 8.258 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -18.030 3.121 10.690 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -16.691 2.352 11.549 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -15.628 0.522 8.758 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -15.339 0.890 10.462 1.00 0.00 H new ATOM 682 N SER A 46 -13.932 0.014 4.642 1.00 0.00 N ATOM 683 CA SER A 46 -12.498 -0.373 4.458 1.00 0.00 C ATOM 684 C SER A 46 -12.090 -0.319 2.981 1.00 0.00 C ATOM 685 O SER A 46 -11.035 0.187 2.646 1.00 0.00 O ATOM 686 CB SER A 46 -12.399 -1.807 4.983 1.00 0.00 C ATOM 687 OG SER A 46 -11.141 -1.987 5.621 1.00 0.00 O ATOM 0 H SER A 46 -14.523 -0.712 5.048 1.00 0.00 H new ATOM 0 HA SER A 46 -11.832 0.310 4.986 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.208 -2.006 5.686 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.508 -2.516 4.162 1.00 0.00 H new ATOM 0 HG SER A 46 -11.074 -2.904 5.960 1.00 0.00 H new ATOM 693 N CYS A 47 -12.905 -0.844 2.093 1.00 0.00 N ATOM 694 CA CYS A 47 -12.532 -0.822 0.643 1.00 0.00 C ATOM 695 C CYS A 47 -12.555 0.606 0.089 1.00 0.00 C ATOM 696 O CYS A 47 -11.777 0.944 -0.780 1.00 0.00 O ATOM 697 CB CYS A 47 -13.567 -1.684 -0.081 1.00 0.00 C ATOM 698 SG CYS A 47 -13.171 -1.695 -1.847 1.00 0.00 S ATOM 0 H CYS A 47 -13.801 -1.281 2.308 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.521 -1.202 0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.558 -2.699 0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.569 -1.287 0.080 1.00 0.00 H new ATOM 0 HG CYS A 47 -14.039 -2.425 -2.482 1.00 0.00 H new ATOM 703 N CYS A 48 -13.437 1.444 0.572 1.00 0.00 N ATOM 704 CA CYS A 48 -13.491 2.849 0.051 1.00 0.00 C ATOM 705 C CYS A 48 -12.156 3.563 0.295 1.00 0.00 C ATOM 706 O CYS A 48 -11.666 4.283 -0.552 1.00 0.00 O ATOM 707 CB CYS A 48 -14.607 3.532 0.836 1.00 0.00 C ATOM 708 SG CYS A 48 -14.696 5.282 0.375 1.00 0.00 S ATOM 0 H CYS A 48 -14.118 1.221 1.298 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.675 2.874 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.560 3.043 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.423 3.437 1.906 1.00 0.00 H new ATOM 713 N SER A 49 -11.572 3.376 1.451 1.00 0.00 N ATOM 714 CA SER A 49 -10.274 4.053 1.755 1.00 0.00 C ATOM 715 C SER A 49 -9.083 3.269 1.187 1.00 0.00 C ATOM 716 O SER A 49 -8.020 3.819 0.978 1.00 0.00 O ATOM 717 CB SER A 49 -10.201 4.099 3.281 1.00 0.00 C ATOM 718 OG SER A 49 -9.075 4.873 3.673 1.00 0.00 O ATOM 0 H SER A 49 -11.937 2.784 2.197 1.00 0.00 H new ATOM 0 HA SER A 49 -10.227 5.044 1.304 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.115 4.533 3.688 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.121 3.089 3.684 1.00 0.00 H new ATOM 0 HG SER A 49 -9.025 4.906 4.651 1.00 0.00 H new ATOM 724 N ARG A 50 -9.241 1.992 0.946 1.00 0.00 N ATOM 725 CA ARG A 50 -8.100 1.188 0.407 1.00 0.00 C ATOM 726 C ARG A 50 -8.163 1.073 -1.125 1.00 0.00 C ATOM 727 O ARG A 50 -7.150 0.886 -1.771 1.00 0.00 O ATOM 728 CB ARG A 50 -8.248 -0.194 1.050 1.00 0.00 C ATOM 729 CG ARG A 50 -6.869 -0.846 1.181 1.00 0.00 C ATOM 730 CD ARG A 50 -6.897 -1.881 2.309 1.00 0.00 C ATOM 731 NE ARG A 50 -6.576 -1.114 3.547 1.00 0.00 N ATOM 732 CZ ARG A 50 -5.574 -1.480 4.302 1.00 0.00 C ATOM 733 NH1 ARG A 50 -5.753 -2.379 5.232 1.00 0.00 N ATOM 734 NH2 ARG A 50 -4.393 -0.945 4.123 1.00 0.00 N ATOM 0 H ARG A 50 -10.106 1.473 1.098 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.143 1.656 0.637 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.713 -0.102 2.031 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.902 -0.821 0.444 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -6.591 -1.324 0.242 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.115 -0.087 1.388 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.874 -2.358 2.383 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.168 -2.673 2.136 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.139 -0.303 3.805 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.674 -2.795 5.369 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -4.972 -2.665 5.822 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.256 -0.244 3.395 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -3.610 -1.229 4.711 1.00 0.00 H new ATOM 748 N LEU A 51 -9.334 1.160 -1.709 1.00 0.00 N ATOM 749 CA LEU A 51 -9.442 1.029 -3.199 1.00 0.00 C ATOM 750 C LEU A 51 -10.375 2.087 -3.817 1.00 0.00 C ATOM 751 O LEU A 51 -10.594 2.088 -5.015 1.00 0.00 O ATOM 752 CB LEU A 51 -10.021 -0.372 -3.419 1.00 0.00 C ATOM 753 CG LEU A 51 -8.885 -1.399 -3.478 1.00 0.00 C ATOM 754 CD1 LEU A 51 -9.375 -2.737 -2.918 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.442 -1.587 -4.932 1.00 0.00 C ATOM 0 H LEU A 51 -10.217 1.315 -1.222 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.473 1.178 -3.676 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.709 -0.622 -2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.595 -0.397 -4.345 1.00 0.00 H new ATOM 0 HG LEU A 51 -8.043 -1.043 -2.884 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.567 -3.467 -2.960 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -9.691 -2.605 -1.883 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -10.217 -3.093 -3.511 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.634 -2.317 -4.975 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.284 -1.942 -5.526 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.092 -0.635 -5.332 1.00 0.00 H new ATOM 767 N GLY A 52 -10.930 2.980 -3.029 1.00 0.00 N ATOM 768 CA GLY A 52 -11.848 4.016 -3.599 1.00 0.00 C ATOM 769 C GLY A 52 -13.140 3.353 -4.106 1.00 0.00 C ATOM 770 O GLY A 52 -13.788 3.856 -5.004 1.00 0.00 O ATOM 0 H GLY A 52 -10.787 3.035 -2.021 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.086 4.761 -2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.354 4.541 -4.417 1.00 0.00 H new ATOM 774 N ARG A 53 -13.516 2.230 -3.540 1.00 0.00 N ATOM 775 CA ARG A 53 -14.760 1.534 -3.990 1.00 0.00 C ATOM 776 C ARG A 53 -15.784 1.482 -2.853 1.00 0.00 C ATOM 777 O ARG A 53 -15.432 1.386 -1.693 1.00 0.00 O ATOM 778 CB ARG A 53 -14.319 0.118 -4.363 1.00 0.00 C ATOM 779 CG ARG A 53 -13.865 0.081 -5.825 1.00 0.00 C ATOM 780 CD ARG A 53 -14.681 -0.963 -6.596 1.00 0.00 C ATOM 781 NE ARG A 53 -13.689 -1.682 -7.449 1.00 0.00 N ATOM 782 CZ ARG A 53 -13.176 -1.092 -8.496 1.00 0.00 C ATOM 783 NH1 ARG A 53 -13.816 -1.113 -9.637 1.00 0.00 N ATOM 784 NH2 ARG A 53 -12.026 -0.480 -8.398 1.00 0.00 N ATOM 0 H ARG A 53 -13.012 1.766 -2.784 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.232 2.051 -4.826 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.505 -0.202 -3.712 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -15.142 -0.580 -4.211 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.992 1.063 -6.280 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.804 -0.161 -5.880 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -15.186 -1.649 -5.916 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.453 -0.490 -7.203 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.411 -2.635 -7.214 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -14.715 -1.590 -9.709 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -13.416 -0.653 -10.455 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -11.531 -0.464 -7.506 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -11.623 -0.018 -9.213 1.00 0.00 H new ATOM 798 N CYS A 54 -17.049 1.558 -3.191 1.00 0.00 N ATOM 799 CA CYS A 54 -18.137 1.526 -2.161 1.00 0.00 C ATOM 800 C CYS A 54 -17.966 2.713 -1.215 1.00 0.00 C ATOM 801 O CYS A 54 -17.887 2.568 -0.010 1.00 0.00 O ATOM 802 CB CYS A 54 -17.989 0.190 -1.418 1.00 0.00 C ATOM 803 SG CYS A 54 -18.352 -1.183 -2.547 1.00 0.00 S ATOM 0 H CYS A 54 -17.379 1.642 -4.152 1.00 0.00 H new ATOM 0 HA CYS A 54 -19.130 1.602 -2.603 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.977 0.092 -1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.667 0.161 -0.565 1.00 0.00 H new ATOM 808 N CYS A 55 -17.885 3.888 -1.776 1.00 0.00 N ATOM 809 CA CYS A 55 -17.693 5.114 -0.956 1.00 0.00 C ATOM 810 C CYS A 55 -19.019 5.868 -0.747 1.00 0.00 C ATOM 811 O CYS A 55 -19.065 6.854 -0.037 1.00 0.00 O ATOM 812 CB CYS A 55 -16.712 5.951 -1.779 1.00 0.00 C ATOM 813 SG CYS A 55 -15.046 5.263 -1.615 1.00 0.00 S ATOM 0 H CYS A 55 -17.945 4.051 -2.781 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.326 4.891 0.046 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.013 5.957 -2.827 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.725 6.986 -1.437 1.00 0.00 H new ATOM 818 N HIS A 56 -20.095 5.418 -1.352 1.00 0.00 N ATOM 819 CA HIS A 56 -21.403 6.112 -1.178 1.00 0.00 C ATOM 820 C HIS A 56 -22.483 5.111 -0.738 1.00 0.00 C ATOM 821 O HIS A 56 -23.582 5.098 -1.259 1.00 0.00 O ATOM 822 CB HIS A 56 -21.721 6.689 -2.561 1.00 0.00 C ATOM 823 CG HIS A 56 -22.438 8.002 -2.407 1.00 0.00 C ATOM 824 ND1 HIS A 56 -21.764 9.186 -2.157 1.00 0.00 N ATOM 825 CD2 HIS A 56 -23.769 8.332 -2.464 1.00 0.00 C ATOM 826 CE1 HIS A 56 -22.683 10.165 -2.074 1.00 0.00 C ATOM 827 NE2 HIS A 56 -23.921 9.699 -2.254 1.00 0.00 N ATOM 0 H HIS A 56 -20.119 4.598 -1.959 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.369 6.886 -0.411 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.801 6.830 -3.128 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.339 5.990 -3.125 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -24.575 7.637 -2.644 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -22.448 11.202 -1.885 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -24.791 10.231 -2.240 1.00 0.00 H new ATOM 835 N VAL A 57 -22.173 4.271 0.221 1.00 0.00 N ATOM 836 CA VAL A 57 -23.174 3.267 0.700 1.00 0.00 C ATOM 837 C VAL A 57 -24.006 3.851 1.852 1.00 0.00 C ATOM 838 O VAL A 57 -23.510 4.608 2.666 1.00 0.00 O ATOM 839 CB VAL A 57 -22.346 2.069 1.185 1.00 0.00 C ATOM 840 CG1 VAL A 57 -23.277 0.957 1.678 1.00 0.00 C ATOM 841 CG2 VAL A 57 -21.494 1.534 0.031 1.00 0.00 C ATOM 0 H VAL A 57 -21.269 4.238 0.693 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.875 2.982 -0.084 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.701 2.391 2.002 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -22.683 0.110 2.021 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.885 1.330 2.502 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -23.927 0.638 0.863 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -20.906 0.683 0.376 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -22.144 1.219 -0.785 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.824 2.319 -0.321 1.00 0.00 H new