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 180:sc= 0.0212 USER MOD Set 1.2: A 43 GLN : amide:sc= 0 X(o=0.021,f=0.021) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -1.09 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 -16.611 -5.883 -4.198 1.00 0.00 N ATOM 489 CA PRO A 33 -17.340 -5.731 -5.487 1.00 0.00 C ATOM 490 C PRO A 33 -17.810 -4.279 -5.674 1.00 0.00 C ATOM 491 O PRO A 33 -18.161 -3.605 -4.724 1.00 0.00 O ATOM 492 CB PRO A 33 -18.528 -6.683 -5.339 1.00 0.00 C ATOM 493 CG PRO A 33 -18.728 -6.817 -3.863 1.00 0.00 C ATOM 494 CD PRO A 33 -17.364 -6.700 -3.236 1.00 0.00 C ATOM 0 HA PRO A 33 -16.726 -5.959 -6.358 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.418 -6.283 -5.824 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.321 -7.649 -5.800 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.395 -6.040 -3.489 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -19.187 -7.775 -3.619 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -17.412 -6.224 -2.257 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.903 -7.677 -3.093 1.00 0.00 H new ATOM 502 N VAL A 34 -17.817 -3.798 -6.896 1.00 0.00 N ATOM 503 CA VAL A 34 -18.262 -2.388 -7.160 1.00 0.00 C ATOM 504 C VAL A 34 -19.732 -2.198 -6.750 1.00 0.00 C ATOM 505 O VAL A 34 -20.134 -1.122 -6.347 1.00 0.00 O ATOM 506 CB VAL A 34 -18.094 -2.189 -8.674 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.711 -0.851 -9.094 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.605 -2.187 -9.030 1.00 0.00 C ATOM 0 H VAL A 34 -17.533 -4.321 -7.724 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.682 -1.665 -6.587 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.597 -3.003 -9.197 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.589 -0.715 -10.169 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.772 -0.846 -8.846 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -18.211 -0.038 -8.567 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.488 -2.046 -10.104 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -16.105 -1.376 -8.501 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.160 -3.138 -8.739 1.00 0.00 H new ATOM 518 N SER A 35 -20.533 -3.237 -6.848 1.00 0.00 N ATOM 519 CA SER A 35 -21.979 -3.125 -6.464 1.00 0.00 C ATOM 520 C SER A 35 -22.141 -2.930 -4.946 1.00 0.00 C ATOM 521 O SER A 35 -23.224 -2.637 -4.473 1.00 0.00 O ATOM 522 CB SER A 35 -22.610 -4.450 -6.900 1.00 0.00 C ATOM 523 OG SER A 35 -24.026 -4.313 -6.926 1.00 0.00 O ATOM 0 H SER A 35 -20.246 -4.159 -7.178 1.00 0.00 H new ATOM 0 HA SER A 35 -22.452 -2.264 -6.936 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.243 -4.733 -7.886 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.323 -5.246 -6.213 1.00 0.00 H new ATOM 0 HG SER A 35 -24.432 -5.160 -7.206 1.00 0.00 H new ATOM 529 N CYS A 36 -21.079 -3.091 -4.181 1.00 0.00 N ATOM 530 CA CYS A 36 -21.161 -2.919 -2.693 1.00 0.00 C ATOM 531 C CYS A 36 -22.173 -3.898 -2.081 1.00 0.00 C ATOM 532 O CYS A 36 -22.748 -3.640 -1.039 1.00 0.00 O ATOM 533 CB CYS A 36 -21.591 -1.464 -2.469 1.00 0.00 C ATOM 534 SG CYS A 36 -20.311 -0.362 -3.116 1.00 0.00 S ATOM 0 H CYS A 36 -20.153 -3.336 -4.530 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.207 -3.131 -2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.541 -1.271 -2.968 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.746 -1.277 -1.406 1.00 0.00 H new ATOM 539 N ARG A 37 -22.382 -5.026 -2.715 1.00 0.00 N ATOM 540 CA ARG A 37 -23.342 -6.031 -2.173 1.00 0.00 C ATOM 541 C ARG A 37 -22.580 -7.246 -1.631 1.00 0.00 C ATOM 542 O ARG A 37 -21.508 -7.579 -2.102 1.00 0.00 O ATOM 543 CB ARG A 37 -24.221 -6.437 -3.360 1.00 0.00 C ATOM 544 CG ARG A 37 -25.220 -5.318 -3.671 1.00 0.00 C ATOM 545 CD ARG A 37 -26.529 -5.574 -2.916 1.00 0.00 C ATOM 546 NE ARG A 37 -27.237 -4.262 -2.915 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.241 -4.059 -3.728 1.00 0.00 C ATOM 548 NH1 ARG A 37 -29.443 -4.446 -3.389 1.00 0.00 N ATOM 549 NH2 ARG A 37 -28.039 -3.469 -4.878 1.00 0.00 N ATOM 0 H ARG A 37 -21.926 -5.293 -3.588 1.00 0.00 H new ATOM 0 HA ARG A 37 -23.935 -5.629 -1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -23.600 -6.636 -4.233 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -24.754 -7.360 -3.131 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.803 -4.354 -3.381 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -25.410 -5.273 -4.743 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -27.124 -6.343 -3.408 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -26.338 -5.920 -1.900 1.00 0.00 H new ATOM 0 HE ARG A 37 -26.938 -3.522 -2.280 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -29.597 -4.906 -2.491 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -30.227 -4.288 -4.022 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -27.100 -3.168 -5.139 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -28.821 -3.310 -5.514 1.00 0.00 H new ATOM 563 N GLY A 38 -23.130 -7.908 -0.644 1.00 0.00 N ATOM 564 CA GLY A 38 -22.453 -9.108 -0.062 1.00 0.00 C ATOM 565 C GLY A 38 -21.276 -8.685 0.833 1.00 0.00 C ATOM 566 O GLY A 38 -20.358 -9.452 1.053 1.00 0.00 O ATOM 0 H GLY A 38 -24.023 -7.668 -0.214 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -23.168 -9.689 0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -22.094 -9.754 -0.863 1.00 0.00 H new ATOM 570 N ILE A 39 -21.295 -7.483 1.360 1.00 0.00 N ATOM 571 CA ILE A 39 -20.177 -7.031 2.243 1.00 0.00 C ATOM 572 C ILE A 39 -20.733 -6.357 3.500 1.00 0.00 C ATOM 573 O ILE A 39 -21.850 -5.873 3.519 1.00 0.00 O ATOM 574 CB ILE A 39 -19.351 -6.030 1.417 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.192 -4.779 1.116 1.00 0.00 C ATOM 576 CG2 ILE A 39 -18.909 -6.682 0.104 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.386 -3.809 0.245 1.00 0.00 C ATOM 0 H ILE A 39 -22.036 -6.798 1.216 1.00 0.00 H new ATOM 0 HA ILE A 39 -19.565 -7.872 2.570 1.00 0.00 H new ATOM 0 HB ILE A 39 -18.470 -5.739 1.989 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.112 -5.062 0.605 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.482 -4.292 2.047 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -18.324 -5.969 -0.477 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -18.300 -7.560 0.321 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -19.788 -6.982 -0.467 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -19.987 -2.924 0.035 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.479 -3.515 0.772 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.119 -4.297 -0.692 1.00 0.00 H new ATOM 589 N SER A 40 -19.953 -6.320 4.545 1.00 0.00 N ATOM 590 CA SER A 40 -20.413 -5.673 5.807 1.00 0.00 C ATOM 591 C SER A 40 -20.231 -4.157 5.699 1.00 0.00 C ATOM 592 O SER A 40 -19.489 -3.674 4.864 1.00 0.00 O ATOM 593 CB SER A 40 -19.512 -6.241 6.911 1.00 0.00 C ATOM 594 OG SER A 40 -19.107 -7.563 6.573 1.00 0.00 O ATOM 0 H SER A 40 -19.012 -6.712 4.580 1.00 0.00 H new ATOM 0 HA SER A 40 -21.466 -5.866 6.012 1.00 0.00 H new ATOM 0 HB2 SER A 40 -18.636 -5.605 7.041 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.046 -6.247 7.861 1.00 0.00 H new ATOM 0 HG SER A 40 -18.531 -7.920 7.281 1.00 0.00 H new ATOM 600 N PHE A 41 -20.895 -3.403 6.540 1.00 0.00 N ATOM 601 CA PHE A 41 -20.751 -1.915 6.490 1.00 0.00 C ATOM 602 C PHE A 41 -19.276 -1.530 6.658 1.00 0.00 C ATOM 603 O PHE A 41 -18.734 -0.769 5.880 1.00 0.00 O ATOM 604 CB PHE A 41 -21.585 -1.388 7.664 1.00 0.00 C ATOM 605 CG PHE A 41 -21.537 0.124 7.688 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.280 0.864 6.760 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.747 0.783 8.637 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.232 2.263 6.783 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.700 2.181 8.660 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.443 2.922 7.732 1.00 0.00 C ATOM 0 H PHE A 41 -21.530 -3.753 7.258 1.00 0.00 H new ATOM 0 HA PHE A 41 -21.087 -1.497 5.541 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.617 -1.727 7.570 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.202 -1.788 8.603 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -22.889 0.356 6.027 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -20.173 0.212 9.352 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -22.805 2.834 6.067 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -20.091 2.689 9.393 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.407 4.001 7.749 1.00 0.00 H new ATOM 620 N SER A 42 -18.624 -2.066 7.661 1.00 0.00 N ATOM 621 CA SER A 42 -17.179 -1.747 7.880 1.00 0.00 C ATOM 622 C SER A 42 -16.340 -2.264 6.705 1.00 0.00 C ATOM 623 O SER A 42 -15.350 -1.663 6.330 1.00 0.00 O ATOM 624 CB SER A 42 -16.790 -2.467 9.171 1.00 0.00 C ATOM 625 OG SER A 42 -15.723 -1.763 9.796 1.00 0.00 O ATOM 0 H SER A 42 -19.031 -2.711 8.338 1.00 0.00 H new ATOM 0 HA SER A 42 -17.006 -0.673 7.951 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.647 -2.523 9.842 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.488 -3.491 8.953 1.00 0.00 H new ATOM 0 HG SER A 42 -15.471 -2.220 10.625 1.00 0.00 H new ATOM 631 N GLN A 43 -16.735 -3.366 6.111 1.00 0.00 N ATOM 632 CA GLN A 43 -15.968 -3.906 4.950 1.00 0.00 C ATOM 633 C GLN A 43 -16.064 -2.929 3.776 1.00 0.00 C ATOM 634 O GLN A 43 -15.083 -2.644 3.113 1.00 0.00 O ATOM 635 CB GLN A 43 -16.645 -5.237 4.605 1.00 0.00 C ATOM 636 CG GLN A 43 -15.586 -6.276 4.232 1.00 0.00 C ATOM 637 CD GLN A 43 -16.135 -7.677 4.507 1.00 0.00 C ATOM 638 OE1 GLN A 43 -16.832 -8.240 3.687 1.00 0.00 O ATOM 639 NE2 GLN A 43 -15.852 -8.268 5.636 1.00 0.00 N ATOM 0 H GLN A 43 -17.554 -3.911 6.381 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.910 -4.043 5.173 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.230 -5.589 5.455 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.339 -5.098 3.776 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.318 -6.178 3.180 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -14.677 -6.109 4.810 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -15.267 -7.797 6.326 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -16.216 -9.201 5.828 1.00 0.00 H new ATOM 648 N ALA A 44 -17.239 -2.402 3.529 1.00 0.00 N ATOM 649 CA ALA A 44 -17.411 -1.427 2.410 1.00 0.00 C ATOM 650 C ALA A 44 -16.708 -0.107 2.756 1.00 0.00 C ATOM 651 O ALA A 44 -16.132 0.543 1.903 1.00 0.00 O ATOM 652 CB ALA A 44 -18.924 -1.224 2.287 1.00 0.00 C ATOM 0 H ALA A 44 -18.088 -2.607 4.056 1.00 0.00 H new ATOM 0 HA ALA A 44 -16.977 -1.782 1.475 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.132 -0.518 1.483 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.402 -2.178 2.065 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.316 -0.831 3.225 1.00 0.00 H new ATOM 658 N ARG A 45 -16.744 0.280 4.011 1.00 0.00 N ATOM 659 CA ARG A 45 -16.074 1.545 4.440 1.00 0.00 C ATOM 660 C ARG A 45 -14.552 1.406 4.313 1.00 0.00 C ATOM 661 O ARG A 45 -13.869 2.325 3.900 1.00 0.00 O ATOM 662 CB ARG A 45 -16.474 1.725 5.908 1.00 0.00 C ATOM 663 CG ARG A 45 -16.104 3.136 6.377 1.00 0.00 C ATOM 664 CD ARG A 45 -16.654 3.364 7.789 1.00 0.00 C ATOM 665 NE ARG A 45 -15.800 4.440 8.371 1.00 0.00 N ATOM 666 CZ ARG A 45 -15.418 4.369 9.619 1.00 0.00 C ATOM 667 NH1 ARG A 45 -16.165 4.887 10.559 1.00 0.00 N ATOM 668 NH2 ARG A 45 -14.292 3.780 9.926 1.00 0.00 N ATOM 0 H ARG A 45 -17.213 -0.232 4.759 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.368 2.398 3.828 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -17.545 1.562 6.025 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.969 0.982 6.526 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -15.021 3.260 6.372 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -16.513 3.878 5.691 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -17.701 3.665 7.760 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -16.600 2.453 8.385 1.00 0.00 H new ATOM 0 HE ARG A 45 -15.514 5.232 7.795 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -17.044 5.345 10.318 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -15.869 4.833 11.534 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -13.711 3.376 9.191 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -13.994 3.725 10.900 1.00 0.00 H new ATOM 682 N SER A 46 -14.021 0.261 4.669 1.00 0.00 N ATOM 683 CA SER A 46 -12.542 0.051 4.577 1.00 0.00 C ATOM 684 C SER A 46 -12.079 0.070 3.114 1.00 0.00 C ATOM 685 O SER A 46 -11.010 0.562 2.805 1.00 0.00 O ATOM 686 CB SER A 46 -12.292 -1.325 5.201 1.00 0.00 C ATOM 687 OG SER A 46 -10.903 -1.477 5.472 1.00 0.00 O ATOM 0 H SER A 46 -14.549 -0.538 5.020 1.00 0.00 H new ATOM 0 HA SER A 46 -11.989 0.839 5.089 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.867 -1.429 6.121 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.630 -2.110 4.524 1.00 0.00 H new ATOM 0 HG SER A 46 -10.742 -2.357 5.873 1.00 0.00 H new ATOM 693 N CYS A 47 -12.869 -0.467 2.211 1.00 0.00 N ATOM 694 CA CYS A 47 -12.462 -0.485 0.771 1.00 0.00 C ATOM 695 C CYS A 47 -12.553 0.914 0.148 1.00 0.00 C ATOM 696 O CYS A 47 -11.791 1.245 -0.739 1.00 0.00 O ATOM 697 CB CYS A 47 -13.436 -1.437 0.079 1.00 0.00 C ATOM 698 SG CYS A 47 -12.822 -1.800 -1.582 1.00 0.00 S ATOM 0 H CYS A 47 -13.775 -0.892 2.410 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.426 -0.807 0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.535 -2.358 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.427 -0.987 0.024 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.643 -2.612 -2.180 1.00 0.00 H new ATOM 703 N CYS A 48 -13.469 1.738 0.598 1.00 0.00 N ATOM 704 CA CYS A 48 -13.581 3.114 0.015 1.00 0.00 C ATOM 705 C CYS A 48 -12.260 3.871 0.195 1.00 0.00 C ATOM 706 O CYS A 48 -11.791 4.540 -0.704 1.00 0.00 O ATOM 707 CB CYS A 48 -14.700 3.801 0.798 1.00 0.00 C ATOM 708 SG CYS A 48 -14.790 5.549 0.329 1.00 0.00 S ATOM 0 H CYS A 48 -14.138 1.521 1.337 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.795 3.088 -1.053 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.652 3.311 0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.516 3.711 1.869 1.00 0.00 H new ATOM 713 N SER A 49 -11.658 3.766 1.352 1.00 0.00 N ATOM 714 CA SER A 49 -10.366 4.474 1.592 1.00 0.00 C ATOM 715 C SER A 49 -9.181 3.640 1.086 1.00 0.00 C ATOM 716 O SER A 49 -8.130 4.171 0.784 1.00 0.00 O ATOM 717 CB SER A 49 -10.287 4.651 3.109 1.00 0.00 C ATOM 718 OG SER A 49 -9.174 5.475 3.429 1.00 0.00 O ATOM 0 H SER A 49 -12.006 3.220 2.141 1.00 0.00 H new ATOM 0 HA SER A 49 -10.322 5.426 1.063 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.207 5.101 3.482 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.187 3.681 3.595 1.00 0.00 H new ATOM 0 HG SER A 49 -9.122 5.591 4.401 1.00 0.00 H new ATOM 724 N ARG A 50 -9.336 2.341 0.998 1.00 0.00 N ATOM 725 CA ARG A 50 -8.208 1.481 0.523 1.00 0.00 C ATOM 726 C ARG A 50 -8.141 1.438 -1.011 1.00 0.00 C ATOM 727 O ARG A 50 -7.073 1.309 -1.577 1.00 0.00 O ATOM 728 CB ARG A 50 -8.504 0.086 1.082 1.00 0.00 C ATOM 729 CG ARG A 50 -7.198 -0.707 1.202 1.00 0.00 C ATOM 730 CD ARG A 50 -6.550 -0.427 2.563 1.00 0.00 C ATOM 731 NE ARG A 50 -7.056 -1.502 3.462 1.00 0.00 N ATOM 732 CZ ARG A 50 -6.254 -2.455 3.857 1.00 0.00 C ATOM 733 NH1 ARG A 50 -5.966 -3.443 3.050 1.00 0.00 N ATOM 734 NH2 ARG A 50 -5.743 -2.417 5.059 1.00 0.00 N ATOM 0 H ARG A 50 -10.193 1.841 1.234 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.246 1.868 0.859 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.982 0.168 2.058 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -9.201 -0.438 0.428 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -7.397 -1.773 1.095 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.516 -0.428 0.399 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -5.462 -0.450 2.494 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -6.825 0.560 2.935 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.029 -1.494 3.769 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.367 -3.469 2.113 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -5.340 -4.187 3.358 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -5.971 -1.645 5.686 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -5.117 -3.159 5.371 1.00 0.00 H new ATOM 748 N LEU A 51 -9.263 1.526 -1.688 1.00 0.00 N ATOM 749 CA LEU A 51 -9.234 1.466 -3.186 1.00 0.00 C ATOM 750 C LEU A 51 -10.265 2.412 -3.826 1.00 0.00 C ATOM 751 O LEU A 51 -10.533 2.320 -5.010 1.00 0.00 O ATOM 752 CB LEU A 51 -9.574 0.010 -3.519 1.00 0.00 C ATOM 753 CG LEU A 51 -8.301 -0.730 -3.940 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.407 -2.200 -3.529 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.134 -0.637 -5.459 1.00 0.00 C ATOM 0 H LEU A 51 -10.188 1.636 -1.273 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.265 1.780 -3.575 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.021 -0.477 -2.652 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.311 -0.028 -4.321 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.439 -0.276 -3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.501 -2.728 -3.828 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.526 -2.268 -2.448 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.269 -2.653 -4.018 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.228 -1.164 -5.758 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.996 -1.091 -5.948 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.059 0.410 -5.753 1.00 0.00 H new ATOM 767 N GLY A 52 -10.845 3.314 -3.070 1.00 0.00 N ATOM 768 CA GLY A 52 -11.854 4.249 -3.661 1.00 0.00 C ATOM 769 C GLY A 52 -13.066 3.453 -4.167 1.00 0.00 C ATOM 770 O GLY A 52 -13.708 3.835 -5.126 1.00 0.00 O ATOM 0 H GLY A 52 -10.664 3.443 -2.074 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.171 4.976 -2.914 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.407 4.810 -4.482 1.00 0.00 H new ATOM 774 N ARG A 53 -13.378 2.348 -3.532 1.00 0.00 N ATOM 775 CA ARG A 53 -14.542 1.524 -3.977 1.00 0.00 C ATOM 776 C ARG A 53 -15.592 1.438 -2.867 1.00 0.00 C ATOM 777 O ARG A 53 -15.268 1.315 -1.701 1.00 0.00 O ATOM 778 CB ARG A 53 -13.967 0.138 -4.272 1.00 0.00 C ATOM 779 CG ARG A 53 -13.414 0.098 -5.701 1.00 0.00 C ATOM 780 CD ARG A 53 -14.526 -0.308 -6.674 1.00 0.00 C ATOM 781 NE ARG A 53 -14.118 0.273 -7.986 1.00 0.00 N ATOM 782 CZ ARG A 53 -14.940 1.046 -8.649 1.00 0.00 C ATOM 783 NH1 ARG A 53 -15.440 2.112 -8.080 1.00 0.00 N ATOM 784 NH2 ARG A 53 -15.255 0.752 -9.884 1.00 0.00 N ATOM 0 H ARG A 53 -12.875 1.982 -2.724 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.034 1.955 -4.849 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.176 -0.097 -3.560 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.741 -0.620 -4.150 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.017 1.075 -5.975 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.588 -0.610 -5.762 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.622 -1.392 -6.735 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.493 0.080 -6.353 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.195 0.067 -8.368 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.189 2.342 -7.118 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -16.081 2.714 -8.598 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -14.860 -0.078 -10.327 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -15.895 1.352 -10.404 1.00 0.00 H new ATOM 798 N CYS A 54 -16.849 1.516 -3.234 1.00 0.00 N ATOM 799 CA CYS A 54 -17.960 1.455 -2.231 1.00 0.00 C ATOM 800 C CYS A 54 -17.846 2.642 -1.278 1.00 0.00 C ATOM 801 O CYS A 54 -17.774 2.496 -0.071 1.00 0.00 O ATOM 802 CB CYS A 54 -17.802 0.118 -1.498 1.00 0.00 C ATOM 803 SG CYS A 54 -18.582 -1.189 -2.474 1.00 0.00 S ATOM 0 H CYS A 54 -17.157 1.621 -4.201 1.00 0.00 H new ATOM 0 HA CYS A 54 -18.945 1.513 -2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.746 -0.105 -1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.260 0.174 -0.511 1.00 0.00 H new ATOM 808 N CYS A 55 -17.816 3.819 -1.836 1.00 0.00 N ATOM 809 CA CYS A 55 -17.689 5.054 -1.018 1.00 0.00 C ATOM 810 C CYS A 55 -19.063 5.690 -0.743 1.00 0.00 C ATOM 811 O CYS A 55 -19.196 6.511 0.145 1.00 0.00 O ATOM 812 CB CYS A 55 -16.821 5.977 -1.874 1.00 0.00 C ATOM 813 SG CYS A 55 -15.080 5.523 -1.671 1.00 0.00 S ATOM 0 H CYS A 55 -17.875 3.979 -2.842 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.256 4.858 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.109 5.897 -2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.974 7.015 -1.580 1.00 0.00 H new ATOM 818 N HIS A 56 -20.085 5.317 -1.482 1.00 0.00 N ATOM 819 CA HIS A 56 -21.438 5.902 -1.244 1.00 0.00 C ATOM 820 C HIS A 56 -22.395 4.825 -0.711 1.00 0.00 C ATOM 821 O HIS A 56 -23.542 4.741 -1.113 1.00 0.00 O ATOM 822 CB HIS A 56 -21.900 6.416 -2.612 1.00 0.00 C ATOM 823 CG HIS A 56 -22.764 7.636 -2.428 1.00 0.00 C ATOM 824 ND1 HIS A 56 -22.359 8.897 -2.835 1.00 0.00 N ATOM 825 CD2 HIS A 56 -24.015 7.802 -1.884 1.00 0.00 C ATOM 826 CE1 HIS A 56 -23.348 9.758 -2.533 1.00 0.00 C ATOM 827 NE2 HIS A 56 -24.381 9.142 -1.951 1.00 0.00 N ATOM 0 H HIS A 56 -20.036 4.633 -2.237 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.419 6.700 -0.502 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -21.036 6.660 -3.231 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.457 5.639 -3.135 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -24.622 7.012 -1.468 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -23.311 10.818 -2.736 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -25.251 9.564 -1.626 1.00 0.00 H new ATOM 835 N VAL A 57 -21.928 4.003 0.196 1.00 0.00 N ATOM 836 CA VAL A 57 -22.804 2.931 0.766 1.00 0.00 C ATOM 837 C VAL A 57 -23.669 3.507 1.896 1.00 0.00 C ATOM 838 O VAL A 57 -23.162 4.030 2.872 1.00 0.00 O ATOM 839 CB VAL A 57 -21.843 1.865 1.309 1.00 0.00 C ATOM 840 CG1 VAL A 57 -22.641 0.719 1.936 1.00 0.00 C ATOM 841 CG2 VAL A 57 -20.988 1.314 0.166 1.00 0.00 C ATOM 0 H VAL A 57 -20.978 4.027 0.567 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.484 2.515 0.022 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.200 2.317 2.064 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -21.954 -0.035 2.320 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.250 1.105 2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -23.288 0.270 1.182 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -20.306 0.557 0.554 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -21.635 0.867 -0.589 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.413 2.125 -0.282 1.00 0.00 H new