USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 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=-0.00813 USER MOD Single : A 40 SER OG : rot 180:sc= -0.135 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.405 X(o=-0.4,f=-0.0013) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -0.778 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HE2:sc= 0.41 K(o=0.41,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.647 -5.926 -4.314 1.00 0.00 N ATOM 489 CA PRO A 33 -17.392 -5.797 -5.599 1.00 0.00 C ATOM 490 C PRO A 33 -17.827 -4.343 -5.845 1.00 0.00 C ATOM 491 O PRO A 33 -17.894 -3.539 -4.932 1.00 0.00 O ATOM 492 CB PRO A 33 -18.601 -6.712 -5.401 1.00 0.00 C ATOM 493 CG PRO A 33 -18.779 -6.794 -3.920 1.00 0.00 C ATOM 494 CD PRO A 33 -17.399 -6.710 -3.324 1.00 0.00 C ATOM 0 HA PRO A 33 -16.792 -6.069 -6.468 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.489 -6.304 -5.884 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.427 -7.697 -5.834 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.409 -5.981 -3.558 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -19.268 -7.726 -3.638 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -17.411 -6.221 -2.350 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.963 -7.698 -3.179 1.00 0.00 H new ATOM 502 N VAL A 34 -18.121 -4.004 -7.077 1.00 0.00 N ATOM 503 CA VAL A 34 -18.552 -2.603 -7.399 1.00 0.00 C ATOM 504 C VAL A 34 -19.974 -2.338 -6.880 1.00 0.00 C ATOM 505 O VAL A 34 -20.322 -1.218 -6.557 1.00 0.00 O ATOM 506 CB VAL A 34 -18.521 -2.510 -8.931 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.982 -1.117 -9.372 1.00 0.00 C ATOM 508 CG2 VAL A 34 -17.096 -2.751 -9.439 1.00 0.00 C ATOM 0 H VAL A 34 -18.082 -4.637 -7.876 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.901 -1.865 -6.930 1.00 0.00 H new ATOM 0 HB VAL A 34 -19.188 -3.266 -9.345 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.959 -1.054 -10.460 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.998 -0.942 -9.020 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -18.317 -0.363 -8.951 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -17.081 -2.684 -10.527 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -16.428 -1.999 -9.020 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.763 -3.743 -9.132 1.00 0.00 H new ATOM 518 N SER A 35 -20.798 -3.357 -6.806 1.00 0.00 N ATOM 519 CA SER A 35 -22.201 -3.166 -6.318 1.00 0.00 C ATOM 520 C SER A 35 -22.249 -2.953 -4.795 1.00 0.00 C ATOM 521 O SER A 35 -23.298 -2.670 -4.247 1.00 0.00 O ATOM 522 CB SER A 35 -22.931 -4.457 -6.699 1.00 0.00 C ATOM 523 OG SER A 35 -24.295 -4.164 -6.975 1.00 0.00 O ATOM 0 H SER A 35 -20.558 -4.315 -7.063 1.00 0.00 H new ATOM 0 HA SER A 35 -22.657 -2.280 -6.760 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.461 -4.910 -7.572 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.860 -5.181 -5.887 1.00 0.00 H new ATOM 0 HG SER A 35 -24.764 -4.989 -7.221 1.00 0.00 H new ATOM 529 N CYS A 36 -21.133 -3.091 -4.106 1.00 0.00 N ATOM 530 CA CYS A 36 -21.121 -2.904 -2.616 1.00 0.00 C ATOM 531 C CYS A 36 -22.102 -3.877 -1.941 1.00 0.00 C ATOM 532 O CYS A 36 -22.635 -3.603 -0.880 1.00 0.00 O ATOM 533 CB CYS A 36 -21.534 -1.446 -2.378 1.00 0.00 C ATOM 534 SG CYS A 36 -20.268 -0.346 -3.057 1.00 0.00 S ATOM 0 H CYS A 36 -20.229 -3.326 -4.515 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.140 -3.111 -2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.496 -1.247 -2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.658 -1.261 -1.311 1.00 0.00 H new ATOM 539 N ARG A 37 -22.334 -5.018 -2.549 1.00 0.00 N ATOM 540 CA ARG A 37 -23.269 -6.018 -1.954 1.00 0.00 C ATOM 541 C ARG A 37 -22.485 -7.231 -1.436 1.00 0.00 C ATOM 542 O ARG A 37 -21.399 -7.526 -1.902 1.00 0.00 O ATOM 543 CB ARG A 37 -24.201 -6.431 -3.100 1.00 0.00 C ATOM 544 CG ARG A 37 -24.940 -5.200 -3.637 1.00 0.00 C ATOM 545 CD ARG A 37 -26.390 -5.573 -3.963 1.00 0.00 C ATOM 546 NE ARG A 37 -27.126 -5.435 -2.674 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.429 -5.350 -2.672 1.00 0.00 C ATOM 548 NH1 ARG A 37 -29.154 -6.439 -2.678 1.00 0.00 N ATOM 549 NH2 ARG A 37 -29.006 -4.177 -2.662 1.00 0.00 N ATOM 0 H ARG A 37 -21.913 -5.297 -3.435 1.00 0.00 H new ATOM 0 HA ARG A 37 -23.823 -5.610 -1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -23.625 -6.898 -3.899 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -24.918 -7.173 -2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.917 -4.399 -2.898 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -24.441 -4.824 -4.530 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.804 -4.914 -4.726 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -26.458 -6.590 -4.349 1.00 0.00 H new ATOM 0 HE ARG A 37 -26.612 -5.407 -1.794 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -28.701 -7.353 -2.684 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -30.172 -6.374 -2.676 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -28.438 -3.330 -2.656 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -30.024 -4.109 -2.660 1.00 0.00 H new ATOM 563 N GLY A 38 -23.034 -7.936 -0.476 1.00 0.00 N ATOM 564 CA GLY A 38 -22.334 -9.134 0.080 1.00 0.00 C ATOM 565 C GLY A 38 -21.219 -8.708 1.049 1.00 0.00 C ATOM 566 O GLY A 38 -20.338 -9.487 1.361 1.00 0.00 O ATOM 0 H GLY A 38 -23.939 -7.732 -0.053 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -23.050 -9.772 0.599 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -21.911 -9.724 -0.733 1.00 0.00 H new ATOM 570 N ILE A 39 -21.251 -7.487 1.534 1.00 0.00 N ATOM 571 CA ILE A 39 -20.194 -7.025 2.485 1.00 0.00 C ATOM 572 C ILE A 39 -20.831 -6.245 3.641 1.00 0.00 C ATOM 573 O ILE A 39 -21.955 -5.787 3.550 1.00 0.00 O ATOM 574 CB ILE A 39 -19.259 -6.114 1.670 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.021 -4.860 1.212 1.00 0.00 C ATOM 576 CG2 ILE A 39 -18.730 -6.873 0.449 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.120 -3.997 0.323 1.00 0.00 C ATOM 0 H ILE A 39 -21.964 -6.793 1.311 1.00 0.00 H new ATOM 0 HA ILE A 39 -19.649 -7.863 2.921 1.00 0.00 H new ATOM 0 HB ILE A 39 -18.419 -5.813 2.296 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -20.918 -5.149 0.664 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.348 -4.286 2.079 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -18.069 -6.224 -0.125 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -18.178 -7.753 0.779 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -19.567 -7.183 -0.177 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -19.667 -3.110 0.002 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.236 -3.695 0.885 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -18.815 -4.571 -0.552 1.00 0.00 H new ATOM 589 N SER A 40 -20.116 -6.084 4.722 1.00 0.00 N ATOM 590 CA SER A 40 -20.673 -5.326 5.879 1.00 0.00 C ATOM 591 C SER A 40 -20.374 -3.836 5.721 1.00 0.00 C ATOM 592 O SER A 40 -19.592 -3.434 4.878 1.00 0.00 O ATOM 593 CB SER A 40 -19.966 -5.890 7.113 1.00 0.00 C ATOM 594 OG SER A 40 -20.360 -5.152 8.265 1.00 0.00 O ATOM 0 H SER A 40 -19.171 -6.444 4.854 1.00 0.00 H new ATOM 0 HA SER A 40 -21.755 -5.429 5.955 1.00 0.00 H new ATOM 0 HB2 SER A 40 -20.217 -6.943 7.239 1.00 0.00 H new ATOM 0 HB3 SER A 40 -18.885 -5.833 6.984 1.00 0.00 H new ATOM 0 HG SER A 40 -19.909 -5.514 9.056 1.00 0.00 H new ATOM 600 N PHE A 41 -20.983 -3.017 6.538 1.00 0.00 N ATOM 601 CA PHE A 41 -20.732 -1.545 6.457 1.00 0.00 C ATOM 602 C PHE A 41 -19.243 -1.268 6.686 1.00 0.00 C ATOM 603 O PHE A 41 -18.631 -0.499 5.971 1.00 0.00 O ATOM 604 CB PHE A 41 -21.580 -0.929 7.575 1.00 0.00 C ATOM 605 CG PHE A 41 -21.576 0.578 7.449 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.410 1.211 6.518 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.737 1.343 8.269 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.402 2.607 6.407 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.730 2.739 8.157 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.563 3.370 7.226 1.00 0.00 C ATOM 0 H PHE A 41 -21.645 -3.303 7.260 1.00 0.00 H new ATOM 0 HA PHE A 41 -20.993 -1.127 5.485 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.601 -1.305 7.519 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.185 -1.223 8.548 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -23.059 0.623 5.886 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -20.095 0.856 8.988 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -23.044 3.095 5.689 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -20.082 3.328 8.789 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.558 4.447 7.140 1.00 0.00 H new ATOM 620 N SER A 42 -18.658 -1.904 7.672 1.00 0.00 N ATOM 621 CA SER A 42 -17.203 -1.697 7.947 1.00 0.00 C ATOM 622 C SER A 42 -16.366 -2.226 6.777 1.00 0.00 C ATOM 623 O SER A 42 -15.391 -1.615 6.381 1.00 0.00 O ATOM 624 CB SER A 42 -16.910 -2.493 9.223 1.00 0.00 C ATOM 625 OG SER A 42 -15.785 -1.926 9.884 1.00 0.00 O ATOM 0 H SER A 42 -19.127 -2.558 8.299 1.00 0.00 H new ATOM 0 HA SER A 42 -16.955 -0.642 8.067 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.778 -2.479 9.882 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.714 -3.537 8.977 1.00 0.00 H new ATOM 0 HG SER A 42 -15.596 -2.432 10.702 1.00 0.00 H new ATOM 631 N GLN A 43 -16.748 -3.347 6.209 1.00 0.00 N ATOM 632 CA GLN A 43 -15.977 -3.897 5.052 1.00 0.00 C ATOM 633 C GLN A 43 -16.099 -2.951 3.854 1.00 0.00 C ATOM 634 O GLN A 43 -15.131 -2.673 3.172 1.00 0.00 O ATOM 635 CB GLN A 43 -16.614 -5.255 4.738 1.00 0.00 C ATOM 636 CG GLN A 43 -15.570 -6.182 4.103 1.00 0.00 C ATOM 637 CD GLN A 43 -14.711 -6.826 5.198 1.00 0.00 C ATOM 638 OE1 GLN A 43 -15.005 -7.914 5.651 1.00 0.00 O ATOM 639 NE2 GLN A 43 -13.655 -6.201 5.642 1.00 0.00 N ATOM 0 H GLN A 43 -17.555 -3.900 6.496 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.915 -4.001 5.276 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.005 -5.704 5.651 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.458 -5.124 4.061 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.066 -6.955 3.516 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -14.938 -5.617 3.418 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -13.406 -5.287 5.263 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -13.078 -6.626 6.368 1.00 0.00 H new ATOM 648 N ALA A 44 -17.282 -2.438 3.610 1.00 0.00 N ATOM 649 CA ALA A 44 -17.471 -1.489 2.471 1.00 0.00 C ATOM 650 C ALA A 44 -16.743 -0.176 2.778 1.00 0.00 C ATOM 651 O ALA A 44 -16.129 0.420 1.912 1.00 0.00 O ATOM 652 CB ALA A 44 -18.984 -1.269 2.375 1.00 0.00 C ATOM 0 H ALA A 44 -18.123 -2.637 4.151 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.068 -1.870 1.533 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.200 -0.581 1.558 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.479 -2.222 2.188 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.351 -0.848 3.311 1.00 0.00 H new ATOM 658 N ARG A 45 -16.794 0.261 4.015 1.00 0.00 N ATOM 659 CA ARG A 45 -16.090 1.520 4.404 1.00 0.00 C ATOM 660 C ARG A 45 -14.575 1.330 4.248 1.00 0.00 C ATOM 661 O ARG A 45 -13.871 2.213 3.796 1.00 0.00 O ATOM 662 CB ARG A 45 -16.456 1.744 5.876 1.00 0.00 C ATOM 663 CG ARG A 45 -16.550 3.244 6.165 1.00 0.00 C ATOM 664 CD ARG A 45 -17.746 3.509 7.086 1.00 0.00 C ATOM 665 NE ARG A 45 -17.328 4.651 7.947 1.00 0.00 N ATOM 666 CZ ARG A 45 -17.054 4.455 9.211 1.00 0.00 C ATOM 667 NH1 ARG A 45 -15.891 3.970 9.557 1.00 0.00 N ATOM 668 NH2 ARG A 45 -17.941 4.748 10.126 1.00 0.00 N ATOM 0 H ARG A 45 -17.295 -0.203 4.772 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.377 2.370 3.785 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -17.407 1.261 6.101 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.705 1.287 6.520 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -15.631 3.594 6.634 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -16.664 3.799 5.234 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -18.639 3.755 6.511 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.984 2.630 7.685 1.00 0.00 H new ATOM 0 HE ARG A 45 -17.255 5.588 7.550 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -15.199 3.745 8.842 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -15.675 3.816 10.542 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -18.847 5.130 9.854 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -17.727 4.595 11.111 1.00 0.00 H new ATOM 682 N SER A 46 -14.081 0.171 4.619 1.00 0.00 N ATOM 683 CA SER A 46 -12.617 -0.111 4.505 1.00 0.00 C ATOM 684 C SER A 46 -12.160 -0.049 3.039 1.00 0.00 C ATOM 685 O SER A 46 -11.127 0.514 2.734 1.00 0.00 O ATOM 686 CB SER A 46 -12.445 -1.530 5.058 1.00 0.00 C ATOM 687 OG SER A 46 -11.095 -1.723 5.460 1.00 0.00 O ATOM 0 H SER A 46 -14.636 -0.596 4.999 1.00 0.00 H new ATOM 0 HA SER A 46 -12.019 0.621 5.048 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.113 -1.685 5.905 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.718 -2.263 4.299 1.00 0.00 H new ATOM 0 HG SER A 46 -10.986 -2.630 5.815 1.00 0.00 H new ATOM 693 N CYS A 47 -12.915 -0.628 2.133 1.00 0.00 N ATOM 694 CA CYS A 47 -12.509 -0.607 0.690 1.00 0.00 C ATOM 695 C CYS A 47 -12.565 0.814 0.115 1.00 0.00 C ATOM 696 O CYS A 47 -11.799 1.154 -0.766 1.00 0.00 O ATOM 697 CB CYS A 47 -13.500 -1.514 -0.038 1.00 0.00 C ATOM 698 SG CYS A 47 -12.907 -1.789 -1.726 1.00 0.00 S ATOM 0 H CYS A 47 -13.791 -1.112 2.330 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.481 -0.950 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.598 -2.464 0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.489 -1.056 -0.055 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.740 -2.562 -2.358 1.00 0.00 H new ATOM 703 N CYS A 48 -13.456 1.648 0.593 1.00 0.00 N ATOM 704 CA CYS A 48 -13.525 3.044 0.052 1.00 0.00 C ATOM 705 C CYS A 48 -12.187 3.755 0.275 1.00 0.00 C ATOM 706 O CYS A 48 -11.692 4.451 -0.589 1.00 0.00 O ATOM 707 CB CYS A 48 -14.634 3.741 0.838 1.00 0.00 C ATOM 708 SG CYS A 48 -14.630 5.515 0.463 1.00 0.00 S ATOM 0 H CYS A 48 -14.131 1.428 1.325 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.728 3.055 -1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.601 3.308 0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.488 3.585 1.907 1.00 0.00 H new ATOM 713 N SER A 49 -11.596 3.579 1.429 1.00 0.00 N ATOM 714 CA SER A 49 -10.287 4.238 1.710 1.00 0.00 C ATOM 715 C SER A 49 -9.122 3.395 1.171 1.00 0.00 C ATOM 716 O SER A 49 -8.046 3.903 0.925 1.00 0.00 O ATOM 717 CB SER A 49 -10.211 4.339 3.235 1.00 0.00 C ATOM 718 OG SER A 49 -9.066 5.099 3.599 1.00 0.00 O ATOM 0 H SER A 49 -11.964 3.007 2.189 1.00 0.00 H new ATOM 0 HA SER A 49 -10.214 5.213 1.228 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.113 4.810 3.625 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.156 3.343 3.675 1.00 0.00 H new ATOM 0 HG SER A 49 -9.015 5.167 4.575 1.00 0.00 H new ATOM 724 N ARG A 50 -9.324 2.114 0.993 1.00 0.00 N ATOM 725 CA ARG A 50 -8.222 1.243 0.480 1.00 0.00 C ATOM 726 C ARG A 50 -8.165 1.261 -1.055 1.00 0.00 C ATOM 727 O ARG A 50 -7.103 1.152 -1.637 1.00 0.00 O ATOM 728 CB ARG A 50 -8.555 -0.165 0.984 1.00 0.00 C ATOM 729 CG ARG A 50 -8.105 -0.309 2.441 1.00 0.00 C ATOM 730 CD ARG A 50 -8.904 -1.428 3.120 1.00 0.00 C ATOM 731 NE ARG A 50 -8.241 -2.696 2.699 1.00 0.00 N ATOM 732 CZ ARG A 50 -8.945 -3.791 2.572 1.00 0.00 C ATOM 733 NH1 ARG A 50 -9.221 -4.515 3.625 1.00 0.00 N ATOM 734 NH2 ARG A 50 -9.367 -4.160 1.390 1.00 0.00 N ATOM 0 H ARG A 50 -10.204 1.633 1.181 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.248 1.588 0.827 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -9.627 -0.347 0.904 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.058 -0.911 0.364 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -7.039 -0.533 2.482 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -8.254 0.631 2.972 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.891 -1.318 4.204 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.949 -1.409 2.810 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.239 -2.709 2.510 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.887 -4.226 4.544 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.770 -5.369 3.527 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.147 -3.594 0.570 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -9.916 -5.013 1.288 1.00 0.00 H new ATOM 748 N LEU A 51 -9.295 1.377 -1.717 1.00 0.00 N ATOM 749 CA LEU A 51 -9.287 1.376 -3.215 1.00 0.00 C ATOM 750 C LEU A 51 -10.282 2.395 -3.803 1.00 0.00 C ATOM 751 O LEU A 51 -10.517 2.407 -4.997 1.00 0.00 O ATOM 752 CB LEU A 51 -9.704 -0.046 -3.599 1.00 0.00 C ATOM 753 CG LEU A 51 -8.457 -0.921 -3.765 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.784 -2.360 -3.359 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.004 -0.896 -5.228 1.00 0.00 C ATOM 0 H LEU A 51 -10.215 1.472 -1.287 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.309 1.659 -3.604 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.355 -0.465 -2.831 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.275 -0.030 -4.527 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.659 -0.536 -3.131 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.897 -2.982 -3.477 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -9.105 -2.380 -2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.583 -2.744 -3.993 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.117 -1.519 -5.345 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.803 -1.279 -5.863 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.769 0.128 -5.519 1.00 0.00 H new ATOM 767 N GLY A 52 -10.867 3.245 -2.992 1.00 0.00 N ATOM 768 CA GLY A 52 -11.840 4.247 -3.530 1.00 0.00 C ATOM 769 C GLY A 52 -13.119 3.540 -4.014 1.00 0.00 C ATOM 770 O GLY A 52 -13.825 4.048 -4.864 1.00 0.00 O ATOM 0 H GLY A 52 -10.713 3.288 -1.985 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.088 4.975 -2.757 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.387 4.799 -4.354 1.00 0.00 H new ATOM 774 N ARG A 53 -13.423 2.376 -3.482 1.00 0.00 N ATOM 775 CA ARG A 53 -14.655 1.647 -3.920 1.00 0.00 C ATOM 776 C ARG A 53 -15.666 1.555 -2.774 1.00 0.00 C ATOM 777 O ARG A 53 -15.303 1.426 -1.622 1.00 0.00 O ATOM 778 CB ARG A 53 -14.180 0.249 -4.319 1.00 0.00 C ATOM 779 CG ARG A 53 -13.821 0.232 -5.807 1.00 0.00 C ATOM 780 CD ARG A 53 -14.208 -1.122 -6.416 1.00 0.00 C ATOM 781 NE ARG A 53 -14.985 -0.790 -7.647 1.00 0.00 N ATOM 782 CZ ARG A 53 -14.360 -0.487 -8.755 1.00 0.00 C ATOM 783 NH1 ARG A 53 -13.892 -1.437 -9.521 1.00 0.00 N ATOM 784 NH2 ARG A 53 -14.211 0.767 -9.098 1.00 0.00 N ATOM 0 H ARG A 53 -12.872 1.903 -2.766 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.154 2.160 -4.742 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.313 -0.035 -3.722 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.961 -0.483 -4.115 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -14.341 1.037 -6.326 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.753 0.408 -5.936 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.324 -1.713 -6.656 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.806 -1.710 -5.720 1.00 0.00 H new ATOM 0 HE ARG A 53 -16.005 -0.800 -7.624 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -14.014 -2.414 -9.254 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -13.404 -1.201 -10.385 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -14.582 1.506 -8.501 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -13.724 1.005 -9.962 1.00 0.00 H new ATOM 798 N CYS A 54 -16.934 1.635 -3.097 1.00 0.00 N ATOM 799 CA CYS A 54 -18.013 1.569 -2.056 1.00 0.00 C ATOM 800 C CYS A 54 -17.861 2.744 -1.093 1.00 0.00 C ATOM 801 O CYS A 54 -17.868 2.592 0.114 1.00 0.00 O ATOM 802 CB CYS A 54 -17.835 0.224 -1.337 1.00 0.00 C ATOM 803 SG CYS A 54 -18.526 -1.101 -2.361 1.00 0.00 S ATOM 0 H CYS A 54 -17.274 1.745 -4.052 1.00 0.00 H new ATOM 0 HA CYS A 54 -19.011 1.636 -2.489 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.778 0.038 -1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.334 0.248 -0.368 1.00 0.00 H new ATOM 808 N CYS A 55 -17.716 3.920 -1.638 1.00 0.00 N ATOM 809 CA CYS A 55 -17.550 5.135 -0.797 1.00 0.00 C ATOM 810 C CYS A 55 -18.915 5.754 -0.451 1.00 0.00 C ATOM 811 O CYS A 55 -19.057 6.420 0.557 1.00 0.00 O ATOM 812 CB CYS A 55 -16.714 6.080 -1.659 1.00 0.00 C ATOM 813 SG CYS A 55 -14.968 5.619 -1.527 1.00 0.00 S ATOM 0 H CYS A 55 -17.706 4.091 -2.643 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.073 4.920 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.039 6.027 -2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.856 7.110 -1.333 1.00 0.00 H new ATOM 818 N HIS A 56 -19.922 5.525 -1.263 1.00 0.00 N ATOM 819 CA HIS A 56 -21.273 6.086 -0.963 1.00 0.00 C ATOM 820 C HIS A 56 -22.208 4.967 -0.478 1.00 0.00 C ATOM 821 O HIS A 56 -23.380 4.936 -0.805 1.00 0.00 O ATOM 822 CB HIS A 56 -21.769 6.680 -2.287 1.00 0.00 C ATOM 823 CG HIS A 56 -22.714 7.819 -2.006 1.00 0.00 C ATOM 824 ND1 HIS A 56 -23.871 7.657 -1.258 1.00 0.00 N ATOM 825 CD2 HIS A 56 -22.685 9.143 -2.370 1.00 0.00 C ATOM 826 CE1 HIS A 56 -24.483 8.853 -1.195 1.00 0.00 C ATOM 827 NE2 HIS A 56 -23.803 9.793 -1.855 1.00 0.00 N ATOM 0 H HIS A 56 -19.863 4.974 -2.119 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.244 6.839 -0.176 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.924 7.032 -2.879 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.272 5.913 -2.876 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -24.198 6.789 -0.833 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -21.913 9.609 -2.965 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -25.412 9.031 -0.674 1.00 0.00 H new ATOM 835 N VAL A 57 -21.690 4.053 0.305 1.00 0.00 N ATOM 836 CA VAL A 57 -22.533 2.931 0.825 1.00 0.00 C ATOM 837 C VAL A 57 -23.649 3.489 1.719 1.00 0.00 C ATOM 838 O VAL A 57 -23.397 4.206 2.670 1.00 0.00 O ATOM 839 CB VAL A 57 -21.569 2.047 1.629 1.00 0.00 C ATOM 840 CG1 VAL A 57 -22.357 1.115 2.558 1.00 0.00 C ATOM 841 CG2 VAL A 57 -20.728 1.203 0.666 1.00 0.00 C ATOM 0 H VAL A 57 -20.716 4.035 0.608 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.020 2.367 0.029 1.00 0.00 H new ATOM 0 HB VAL A 57 -20.920 2.686 2.228 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -21.663 0.493 3.123 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -22.955 1.710 3.248 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -23.013 0.479 1.964 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -20.043 0.575 1.236 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -21.385 0.573 0.066 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.157 1.860 0.010 1.00 0.00 H new