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 116:sc= 0.129 USER MOD Set 1.2: A 43 GLN : amide:sc= 0.126 X(o=0.25,f=0) 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= -2.65! 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 -5.971 -3.490 1.00 0.00 N ATOM 489 CA PRO A 33 -17.234 -6.208 -4.580 1.00 0.00 C ATOM 490 C PRO A 33 -17.550 -4.883 -5.297 1.00 0.00 C ATOM 491 O PRO A 33 -17.624 -3.837 -4.679 1.00 0.00 O ATOM 492 CB PRO A 33 -18.461 -6.747 -3.852 1.00 0.00 C ATOM 493 CG PRO A 33 -18.354 -6.223 -2.455 1.00 0.00 C ATOM 494 CD PRO A 33 -16.891 -5.998 -2.163 1.00 0.00 C ATOM 0 HA PRO A 33 -16.874 -6.894 -5.347 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.381 -6.409 -4.329 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.477 -7.837 -3.863 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -18.913 -5.293 -2.351 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -18.781 -6.932 -1.746 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -16.732 -5.063 -1.627 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.482 -6.795 -1.542 1.00 0.00 H new ATOM 502 N VAL A 34 -17.728 -4.919 -6.595 1.00 0.00 N ATOM 503 CA VAL A 34 -18.031 -3.662 -7.354 1.00 0.00 C ATOM 504 C VAL A 34 -19.479 -3.201 -7.100 1.00 0.00 C ATOM 505 O VAL A 34 -19.772 -2.021 -7.136 1.00 0.00 O ATOM 506 CB VAL A 34 -17.826 -4.024 -8.834 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.400 -2.919 -9.727 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.327 -4.172 -9.122 1.00 0.00 C ATOM 0 H VAL A 34 -17.677 -5.764 -7.163 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.388 -2.838 -7.044 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.339 -4.963 -9.044 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.251 -3.183 -10.774 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.466 -2.808 -9.529 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -17.892 -1.978 -9.514 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.182 -4.429 -10.171 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -15.820 -3.232 -8.905 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -15.912 -4.961 -8.495 1.00 0.00 H new ATOM 518 N SER A 35 -20.382 -4.120 -6.849 1.00 0.00 N ATOM 519 CA SER A 35 -21.809 -3.733 -6.601 1.00 0.00 C ATOM 520 C SER A 35 -21.995 -3.089 -5.214 1.00 0.00 C ATOM 521 O SER A 35 -23.045 -2.546 -4.924 1.00 0.00 O ATOM 522 CB SER A 35 -22.597 -5.042 -6.690 1.00 0.00 C ATOM 523 OG SER A 35 -23.947 -4.759 -7.033 1.00 0.00 O ATOM 0 H SER A 35 -20.193 -5.121 -6.805 1.00 0.00 H new ATOM 0 HA SER A 35 -22.147 -2.990 -7.324 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.150 -5.698 -7.437 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.555 -5.570 -5.737 1.00 0.00 H new ATOM 0 HG SER A 35 -24.452 -5.597 -7.092 1.00 0.00 H new ATOM 529 N CYS A 36 -20.997 -3.150 -4.355 1.00 0.00 N ATOM 530 CA CYS A 36 -21.123 -2.547 -2.982 1.00 0.00 C ATOM 531 C CYS A 36 -22.318 -3.152 -2.225 1.00 0.00 C ATOM 532 O CYS A 36 -22.921 -2.509 -1.381 1.00 0.00 O ATOM 533 CB CYS A 36 -21.328 -1.042 -3.204 1.00 0.00 C ATOM 534 SG CYS A 36 -19.864 -0.330 -4.003 1.00 0.00 S ATOM 0 H CYS A 36 -20.098 -3.593 -4.547 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.238 -2.747 -2.377 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.209 -0.874 -3.823 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.510 -0.546 -2.250 1.00 0.00 H new ATOM 539 N ARG A 37 -22.661 -4.385 -2.517 1.00 0.00 N ATOM 540 CA ARG A 37 -23.810 -5.038 -1.822 1.00 0.00 C ATOM 541 C ARG A 37 -23.394 -6.401 -1.253 1.00 0.00 C ATOM 542 O ARG A 37 -22.426 -6.997 -1.688 1.00 0.00 O ATOM 543 CB ARG A 37 -24.881 -5.215 -2.901 1.00 0.00 C ATOM 544 CG ARG A 37 -25.659 -3.907 -3.071 1.00 0.00 C ATOM 545 CD ARG A 37 -26.645 -3.740 -1.910 1.00 0.00 C ATOM 546 NE ARG A 37 -26.210 -2.499 -1.208 1.00 0.00 N ATOM 547 CZ ARG A 37 -26.898 -1.398 -1.344 1.00 0.00 C ATOM 548 NH1 ARG A 37 -27.917 -1.166 -0.558 1.00 0.00 N ATOM 549 NH2 ARG A 37 -26.567 -0.532 -2.266 1.00 0.00 N ATOM 0 H ARG A 37 -22.191 -4.967 -3.210 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.168 -4.443 -0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.417 -5.499 -3.845 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.561 -6.021 -2.624 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.970 -3.063 -3.100 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -26.196 -3.912 -4.019 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -27.669 -3.650 -2.272 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -26.618 -4.601 -1.242 1.00 0.00 H new ATOM 0 HE ARG A 37 -25.375 -2.510 -0.622 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -28.173 -1.845 0.159 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -28.456 -0.306 -0.662 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -25.772 -0.717 -2.878 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -27.104 0.329 -2.373 1.00 0.00 H new ATOM 563 N GLY A 38 -24.124 -6.894 -0.283 1.00 0.00 N ATOM 564 CA GLY A 38 -23.787 -8.218 0.325 1.00 0.00 C ATOM 565 C GLY A 38 -22.498 -8.107 1.147 1.00 0.00 C ATOM 566 O GLY A 38 -21.693 -9.019 1.170 1.00 0.00 O ATOM 0 H GLY A 38 -24.943 -6.434 0.115 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -24.606 -8.554 0.962 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -23.665 -8.966 -0.458 1.00 0.00 H new ATOM 570 N ILE A 39 -22.299 -7.002 1.825 1.00 0.00 N ATOM 571 CA ILE A 39 -21.064 -6.831 2.651 1.00 0.00 C ATOM 572 C ILE A 39 -21.382 -6.050 3.927 1.00 0.00 C ATOM 573 O ILE A 39 -22.371 -5.341 4.006 1.00 0.00 O ATOM 574 CB ILE A 39 -20.072 -6.047 1.777 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.690 -4.699 1.372 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.732 -6.862 0.527 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.774 -3.980 0.378 1.00 0.00 C ATOM 0 H ILE A 39 -22.941 -6.210 1.841 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.652 -7.793 2.955 1.00 0.00 H new ATOM 0 HB ILE A 39 -19.159 -5.864 2.343 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.671 -4.859 0.925 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.840 -4.078 2.255 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -19.029 -6.304 -0.091 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -19.283 -7.810 0.822 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -20.642 -7.053 -0.042 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -20.220 -3.026 0.097 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.802 -3.804 0.840 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.647 -4.597 -0.511 1.00 0.00 H new ATOM 589 N SER A 40 -20.544 -6.169 4.920 1.00 0.00 N ATOM 590 CA SER A 40 -20.772 -5.431 6.194 1.00 0.00 C ATOM 591 C SER A 40 -20.403 -3.959 6.010 1.00 0.00 C ATOM 592 O SER A 40 -19.667 -3.608 5.105 1.00 0.00 O ATOM 593 CB SER A 40 -19.837 -6.086 7.214 1.00 0.00 C ATOM 594 OG SER A 40 -19.934 -7.500 7.112 1.00 0.00 O ATOM 0 H SER A 40 -19.706 -6.750 4.903 1.00 0.00 H new ATOM 0 HA SER A 40 -21.813 -5.472 6.514 1.00 0.00 H new ATOM 0 HB2 SER A 40 -18.810 -5.768 7.037 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.100 -5.765 8.222 1.00 0.00 H new ATOM 0 HG SER A 40 -19.071 -7.867 6.827 1.00 0.00 H new ATOM 600 N PHE A 41 -20.894 -3.098 6.863 1.00 0.00 N ATOM 601 CA PHE A 41 -20.555 -1.647 6.740 1.00 0.00 C ATOM 602 C PHE A 41 -19.033 -1.469 6.816 1.00 0.00 C ATOM 603 O PHE A 41 -18.448 -0.747 6.032 1.00 0.00 O ATOM 604 CB PHE A 41 -21.241 -0.963 7.927 1.00 0.00 C ATOM 605 CG PHE A 41 -21.239 0.534 7.714 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.198 1.124 6.882 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.276 1.330 8.346 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.194 2.511 6.683 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.273 2.716 8.148 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.231 3.306 7.316 1.00 0.00 C ATOM 0 H PHE A 41 -21.514 -3.335 7.638 1.00 0.00 H new ATOM 0 HA PHE A 41 -20.887 -1.221 5.793 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.264 -1.326 8.028 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -20.722 -1.210 8.853 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -22.941 0.510 6.394 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -19.535 0.875 8.987 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -22.934 2.967 6.041 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -19.531 3.330 8.637 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.228 4.375 7.162 1.00 0.00 H new ATOM 620 N SER A 42 -18.392 -2.137 7.746 1.00 0.00 N ATOM 621 CA SER A 42 -16.906 -2.025 7.867 1.00 0.00 C ATOM 622 C SER A 42 -16.238 -2.551 6.593 1.00 0.00 C ATOM 623 O SER A 42 -15.259 -2.001 6.127 1.00 0.00 O ATOM 624 CB SER A 42 -16.531 -2.894 9.072 1.00 0.00 C ATOM 625 OG SER A 42 -15.297 -2.439 9.617 1.00 0.00 O ATOM 0 H SER A 42 -18.835 -2.755 8.426 1.00 0.00 H new ATOM 0 HA SER A 42 -16.578 -0.994 7.999 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.315 -2.845 9.828 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.445 -3.938 8.769 1.00 0.00 H new ATOM 0 HG SER A 42 -15.056 -2.993 10.389 1.00 0.00 H new ATOM 631 N GLN A 43 -16.774 -3.601 6.018 1.00 0.00 N ATOM 632 CA GLN A 43 -16.185 -4.154 4.759 1.00 0.00 C ATOM 633 C GLN A 43 -16.317 -3.125 3.633 1.00 0.00 C ATOM 634 O GLN A 43 -15.381 -2.865 2.900 1.00 0.00 O ATOM 635 CB GLN A 43 -17.020 -5.399 4.440 1.00 0.00 C ATOM 636 CG GLN A 43 -16.158 -6.652 4.581 1.00 0.00 C ATOM 637 CD GLN A 43 -17.030 -7.825 5.042 1.00 0.00 C ATOM 638 OE1 GLN A 43 -16.987 -8.212 6.193 1.00 0.00 O ATOM 639 NE2 GLN A 43 -17.827 -8.411 4.189 1.00 0.00 N ATOM 0 H GLN A 43 -17.594 -4.098 6.367 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.126 -4.391 4.864 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.875 -5.457 5.114 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.417 -5.332 3.427 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.685 -6.890 3.628 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.357 -6.476 5.299 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -17.865 -8.088 3.222 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -18.411 -9.191 4.490 1.00 0.00 H new ATOM 648 N ALA A 44 -17.478 -2.535 3.505 1.00 0.00 N ATOM 649 CA ALA A 44 -17.695 -1.510 2.439 1.00 0.00 C ATOM 650 C ALA A 44 -16.865 -0.257 2.742 1.00 0.00 C ATOM 651 O ALA A 44 -16.326 0.372 1.848 1.00 0.00 O ATOM 652 CB ALA A 44 -19.194 -1.201 2.485 1.00 0.00 C ATOM 0 H ALA A 44 -18.289 -2.720 4.096 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.389 -1.859 1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.435 -0.454 1.729 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.759 -2.112 2.288 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.456 -0.817 3.471 1.00 0.00 H new ATOM 658 N ARG A 45 -16.743 0.096 3.999 1.00 0.00 N ATOM 659 CA ARG A 45 -15.932 1.291 4.372 1.00 0.00 C ATOM 660 C ARG A 45 -14.444 1.001 4.137 1.00 0.00 C ATOM 661 O ARG A 45 -13.691 1.863 3.722 1.00 0.00 O ATOM 662 CB ARG A 45 -16.206 1.516 5.862 1.00 0.00 C ATOM 663 CG ARG A 45 -15.762 2.927 6.261 1.00 0.00 C ATOM 664 CD ARG A 45 -16.584 3.407 7.462 1.00 0.00 C ATOM 665 NE ARG A 45 -16.089 2.609 8.621 1.00 0.00 N ATOM 666 CZ ARG A 45 -15.055 3.019 9.307 1.00 0.00 C ATOM 667 NH1 ARG A 45 -15.182 4.014 10.147 1.00 0.00 N ATOM 668 NH2 ARG A 45 -13.895 2.435 9.152 1.00 0.00 N ATOM 0 H ARG A 45 -17.173 -0.395 4.783 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.189 2.169 3.779 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -17.268 1.386 6.070 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -15.672 0.775 6.456 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -14.701 2.928 6.511 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -15.893 3.611 5.422 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -16.446 4.475 7.632 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.650 3.245 7.299 1.00 0.00 H new ATOM 0 HE ARG A 45 -16.559 1.741 8.879 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -16.087 4.469 10.266 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -14.376 4.335 10.683 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -13.798 1.660 8.496 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -13.088 2.755 9.687 1.00 0.00 H new ATOM 682 N SER A 46 -14.022 -0.214 4.403 1.00 0.00 N ATOM 683 CA SER A 46 -12.586 -0.586 4.204 1.00 0.00 C ATOM 684 C SER A 46 -12.193 -0.476 2.723 1.00 0.00 C ATOM 685 O SER A 46 -11.110 -0.025 2.402 1.00 0.00 O ATOM 686 CB SER A 46 -12.479 -2.038 4.676 1.00 0.00 C ATOM 687 OG SER A 46 -11.108 -2.390 4.813 1.00 0.00 O ATOM 0 H SER A 46 -14.615 -0.967 4.751 1.00 0.00 H new ATOM 0 HA SER A 46 -11.918 0.076 4.755 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.994 -2.161 5.628 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.967 -2.701 3.961 1.00 0.00 H new ATOM 0 HG SER A 46 -11.038 -3.319 5.117 1.00 0.00 H new ATOM 693 N CYS A 47 -13.059 -0.884 1.821 1.00 0.00 N ATOM 694 CA CYS A 47 -12.718 -0.797 0.366 1.00 0.00 C ATOM 695 C CYS A 47 -12.634 0.664 -0.085 1.00 0.00 C ATOM 696 O CYS A 47 -11.774 1.027 -0.861 1.00 0.00 O ATOM 697 CB CYS A 47 -13.852 -1.504 -0.377 1.00 0.00 C ATOM 698 SG CYS A 47 -13.629 -1.258 -2.157 1.00 0.00 S ATOM 0 H CYS A 47 -13.980 -1.270 2.030 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.750 -1.256 0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.852 -2.568 -0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.816 -1.107 -0.059 1.00 0.00 H new ATOM 0 HG CYS A 47 -14.587 -1.856 -2.801 1.00 0.00 H new ATOM 703 N CYS A 48 -13.523 1.500 0.387 1.00 0.00 N ATOM 704 CA CYS A 48 -13.492 2.940 -0.028 1.00 0.00 C ATOM 705 C CYS A 48 -12.149 3.584 0.343 1.00 0.00 C ATOM 706 O CYS A 48 -11.580 4.332 -0.428 1.00 0.00 O ATOM 707 CB CYS A 48 -14.628 3.611 0.745 1.00 0.00 C ATOM 708 SG CYS A 48 -14.640 5.387 0.394 1.00 0.00 S ATOM 0 H CYS A 48 -14.267 1.252 1.039 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.609 3.048 -1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.583 3.168 0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.502 3.443 1.815 1.00 0.00 H new ATOM 713 N SER A 49 -11.648 3.307 1.520 1.00 0.00 N ATOM 714 CA SER A 49 -10.350 3.915 1.952 1.00 0.00 C ATOM 715 C SER A 49 -9.142 3.179 1.347 1.00 0.00 C ATOM 716 O SER A 49 -8.048 3.710 1.312 1.00 0.00 O ATOM 717 CB SER A 49 -10.340 3.789 3.477 1.00 0.00 C ATOM 718 OG SER A 49 -9.928 5.022 4.050 1.00 0.00 O ATOM 0 H SER A 49 -12.082 2.685 2.203 1.00 0.00 H new ATOM 0 HA SER A 49 -10.269 4.949 1.615 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.333 3.522 3.837 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.665 2.990 3.782 1.00 0.00 H new ATOM 0 HG SER A 49 -9.923 4.943 5.027 1.00 0.00 H new ATOM 724 N ARG A 50 -9.320 1.966 0.886 1.00 0.00 N ATOM 725 CA ARG A 50 -8.165 1.212 0.306 1.00 0.00 C ATOM 726 C ARG A 50 -8.206 1.198 -1.231 1.00 0.00 C ATOM 727 O ARG A 50 -7.187 1.035 -1.874 1.00 0.00 O ATOM 728 CB ARG A 50 -8.308 -0.212 0.852 1.00 0.00 C ATOM 729 CG ARG A 50 -6.919 -0.811 1.091 1.00 0.00 C ATOM 730 CD ARG A 50 -6.682 -0.973 2.595 1.00 0.00 C ATOM 731 NE ARG A 50 -6.923 -2.419 2.869 1.00 0.00 N ATOM 732 CZ ARG A 50 -5.993 -3.138 3.437 1.00 0.00 C ATOM 733 NH1 ARG A 50 -5.057 -3.687 2.708 1.00 0.00 N ATOM 734 NH2 ARG A 50 -5.999 -3.306 4.734 1.00 0.00 N ATOM 0 H ARG A 50 -10.210 1.467 0.886 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.216 1.675 0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.875 -0.200 1.783 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.865 -0.829 0.147 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -6.838 -1.778 0.594 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.154 -0.165 0.659 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -5.667 -0.683 2.868 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.360 -0.344 3.172 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.813 -2.846 2.613 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -5.054 -3.553 1.697 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -4.330 -4.249 3.150 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.730 -2.876 5.301 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -5.273 -3.868 5.179 1.00 0.00 H new ATOM 748 N LEU A 51 -9.368 1.342 -1.827 1.00 0.00 N ATOM 749 CA LEU A 51 -9.451 1.307 -3.324 1.00 0.00 C ATOM 750 C LEU A 51 -10.341 2.428 -3.896 1.00 0.00 C ATOM 751 O LEU A 51 -10.426 2.590 -5.099 1.00 0.00 O ATOM 752 CB LEU A 51 -10.057 -0.063 -3.646 1.00 0.00 C ATOM 753 CG LEU A 51 -8.958 -1.131 -3.619 1.00 0.00 C ATOM 754 CD1 LEU A 51 -9.566 -2.489 -3.259 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.297 -1.219 -4.998 1.00 0.00 C ATOM 0 H LEU A 51 -10.256 1.481 -1.346 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.469 1.461 -3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.834 -0.308 -2.921 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.532 -0.040 -4.627 1.00 0.00 H new ATOM 0 HG LEU A 51 -8.211 -0.860 -2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.782 -3.246 -3.241 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.035 -2.429 -2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -10.315 -2.761 -4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.515 -1.978 -4.979 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.045 -1.487 -5.744 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.859 -0.254 -5.254 1.00 0.00 H new ATOM 767 N GLY A 52 -11.008 3.195 -3.065 1.00 0.00 N ATOM 768 CA GLY A 52 -11.887 4.285 -3.593 1.00 0.00 C ATOM 769 C GLY A 52 -13.196 3.688 -4.138 1.00 0.00 C ATOM 770 O GLY A 52 -13.859 4.287 -4.964 1.00 0.00 O ATOM 0 H GLY A 52 -10.981 3.113 -2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.106 5.002 -2.802 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.370 4.830 -4.383 1.00 0.00 H new ATOM 774 N ARG A 53 -13.572 2.513 -3.684 1.00 0.00 N ATOM 775 CA ARG A 53 -14.832 1.882 -4.179 1.00 0.00 C ATOM 776 C ARG A 53 -15.836 1.719 -3.036 1.00 0.00 C ATOM 777 O ARG A 53 -15.469 1.535 -1.890 1.00 0.00 O ATOM 778 CB ARG A 53 -14.412 0.514 -4.721 1.00 0.00 C ATOM 779 CG ARG A 53 -14.090 0.628 -6.214 1.00 0.00 C ATOM 780 CD ARG A 53 -14.759 -0.525 -6.972 1.00 0.00 C ATOM 781 NE ARG A 53 -15.626 0.124 -8.003 1.00 0.00 N ATOM 782 CZ ARG A 53 -16.654 0.847 -7.640 1.00 0.00 C ATOM 783 NH1 ARG A 53 -17.612 0.308 -6.929 1.00 0.00 N ATOM 784 NH2 ARG A 53 -16.722 2.106 -7.989 1.00 0.00 N ATOM 0 H ARG A 53 -13.058 1.967 -2.992 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.318 2.491 -4.941 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.540 0.149 -4.178 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -15.211 -0.211 -4.566 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -14.442 1.584 -6.601 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.011 0.600 -6.367 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.016 -1.173 -7.436 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.349 -1.147 -6.299 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.415 0.002 -8.994 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -17.556 -0.674 -6.659 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -18.414 0.870 -6.645 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -15.974 2.523 -8.543 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -17.523 2.671 -7.707 1.00 0.00 H new ATOM 798 N CYS A 54 -17.105 1.810 -3.353 1.00 0.00 N ATOM 799 CA CYS A 54 -18.182 1.684 -2.320 1.00 0.00 C ATOM 800 C CYS A 54 -18.020 2.802 -1.290 1.00 0.00 C ATOM 801 O CYS A 54 -18.045 2.584 -0.093 1.00 0.00 O ATOM 802 CB CYS A 54 -18.009 0.299 -1.675 1.00 0.00 C ATOM 803 SG CYS A 54 -18.302 -0.999 -2.907 1.00 0.00 S ATOM 0 H CYS A 54 -17.446 1.969 -4.301 1.00 0.00 H new ATOM 0 HA CYS A 54 -19.180 1.775 -2.749 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -17.004 0.203 -1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.705 0.186 -0.843 1.00 0.00 H new ATOM 808 N CYS A 55 -17.839 4.003 -1.769 1.00 0.00 N ATOM 809 CA CYS A 55 -17.652 5.169 -0.863 1.00 0.00 C ATOM 810 C CYS A 55 -18.997 5.842 -0.536 1.00 0.00 C ATOM 811 O CYS A 55 -19.065 6.716 0.307 1.00 0.00 O ATOM 812 CB CYS A 55 -16.745 6.112 -1.656 1.00 0.00 C ATOM 813 SG CYS A 55 -15.038 5.510 -1.583 1.00 0.00 S ATOM 0 H CYS A 55 -17.813 4.227 -2.764 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.224 4.885 0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.078 6.168 -2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.804 7.121 -1.247 1.00 0.00 H new ATOM 818 N HIS A 56 -20.066 5.440 -1.186 1.00 0.00 N ATOM 819 CA HIS A 56 -21.398 6.051 -0.904 1.00 0.00 C ATOM 820 C HIS A 56 -22.405 4.956 -0.519 1.00 0.00 C ATOM 821 O HIS A 56 -23.523 4.929 -1.000 1.00 0.00 O ATOM 822 CB HIS A 56 -21.800 6.733 -2.215 1.00 0.00 C ATOM 823 CG HIS A 56 -22.658 7.932 -1.918 1.00 0.00 C ATOM 824 ND1 HIS A 56 -22.118 9.161 -1.570 1.00 0.00 N ATOM 825 CD2 HIS A 56 -24.021 8.107 -1.914 1.00 0.00 C ATOM 826 CE1 HIS A 56 -23.142 10.012 -1.374 1.00 0.00 C ATOM 827 NE2 HIS A 56 -24.323 9.422 -1.571 1.00 0.00 N ATOM 0 H HIS A 56 -20.069 4.713 -1.901 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.372 6.758 -0.074 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.910 7.038 -2.766 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.343 6.033 -2.849 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -24.747 7.341 -2.142 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -23.023 11.048 -1.091 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -25.248 9.844 -1.488 1.00 0.00 H new ATOM 835 N VAL A 57 -22.010 4.051 0.345 1.00 0.00 N ATOM 836 CA VAL A 57 -22.935 2.951 0.765 1.00 0.00 C ATOM 837 C VAL A 57 -23.891 3.443 1.860 1.00 0.00 C ATOM 838 O VAL A 57 -23.492 4.128 2.783 1.00 0.00 O ATOM 839 CB VAL A 57 -22.027 1.838 1.309 1.00 0.00 C ATOM 840 CG1 VAL A 57 -22.878 0.633 1.722 1.00 0.00 C ATOM 841 CG2 VAL A 57 -21.036 1.403 0.227 1.00 0.00 C ATOM 0 H VAL A 57 -21.087 4.027 0.777 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.552 2.603 -0.064 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.482 2.216 2.174 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -22.231 -0.155 2.107 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.584 0.934 2.496 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -23.426 0.261 0.856 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -20.394 0.613 0.618 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -21.583 1.031 -0.639 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.424 2.255 -0.069 1.00 0.00 H new