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 USER MOD Single : A 40 SER OG : rot 180:sc= -0.145 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN :FLIP amide:sc= -0.0321 F(o=-0.64,f=-0.032) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -0.951 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 -16.226 -6.056 -4.213 1.00 0.00 N ATOM 489 CA PRO A 33 -17.096 -5.940 -5.417 1.00 0.00 C ATOM 490 C PRO A 33 -17.554 -4.487 -5.618 1.00 0.00 C ATOM 491 O PRO A 33 -17.811 -3.771 -4.669 1.00 0.00 O ATOM 492 CB PRO A 33 -18.277 -6.855 -5.092 1.00 0.00 C ATOM 493 CG PRO A 33 -18.308 -6.922 -3.600 1.00 0.00 C ATOM 494 CD PRO A 33 -16.878 -6.819 -3.139 1.00 0.00 C ATOM 0 HA PRO A 33 -16.591 -6.220 -6.341 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.209 -6.454 -5.489 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.143 -7.844 -5.530 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -18.908 -6.111 -3.187 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -18.758 -7.856 -3.263 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -16.801 -6.307 -2.180 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.425 -7.802 -3.013 1.00 0.00 H new ATOM 502 N VAL A 34 -17.652 -4.049 -6.849 1.00 0.00 N ATOM 503 CA VAL A 34 -18.090 -2.640 -7.122 1.00 0.00 C ATOM 504 C VAL A 34 -19.553 -2.433 -6.692 1.00 0.00 C ATOM 505 O VAL A 34 -19.944 -1.343 -6.317 1.00 0.00 O ATOM 506 CB VAL A 34 -17.936 -2.454 -8.639 1.00 0.00 C ATOM 507 CG1 VAL A 34 -18.452 -1.071 -9.047 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.458 -2.570 -9.025 1.00 0.00 C ATOM 0 H VAL A 34 -17.448 -4.605 -7.679 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.498 -1.915 -6.564 1.00 0.00 H new ATOM 0 HB VAL A 34 -18.512 -3.225 -9.151 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.340 -0.944 -10.124 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -19.505 -0.981 -8.778 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -17.879 -0.302 -8.530 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.352 -2.438 -10.102 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -15.885 -1.801 -8.507 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.084 -3.554 -8.742 1.00 0.00 H new ATOM 518 N SER A 35 -20.359 -3.468 -6.741 1.00 0.00 N ATOM 519 CA SER A 35 -21.795 -3.334 -6.333 1.00 0.00 C ATOM 520 C SER A 35 -21.920 -3.090 -4.819 1.00 0.00 C ATOM 521 O SER A 35 -22.941 -2.622 -4.350 1.00 0.00 O ATOM 522 CB SER A 35 -22.447 -4.666 -6.714 1.00 0.00 C ATOM 523 OG SER A 35 -23.862 -4.512 -6.729 1.00 0.00 O ATOM 0 H SER A 35 -20.084 -4.401 -7.047 1.00 0.00 H new ATOM 0 HA SER A 35 -22.273 -2.486 -6.823 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.095 -4.989 -7.694 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.162 -5.440 -6.002 1.00 0.00 H new ATOM 0 HG SER A 35 -24.281 -5.363 -6.974 1.00 0.00 H new ATOM 529 N CYS A 36 -20.895 -3.410 -4.055 1.00 0.00 N ATOM 530 CA CYS A 36 -20.947 -3.209 -2.568 1.00 0.00 C ATOM 531 C CYS A 36 -22.085 -4.037 -1.949 1.00 0.00 C ATOM 532 O CYS A 36 -22.661 -3.662 -0.943 1.00 0.00 O ATOM 533 CB CYS A 36 -21.191 -1.711 -2.351 1.00 0.00 C ATOM 534 SG CYS A 36 -19.986 -0.744 -3.297 1.00 0.00 S ATOM 0 H CYS A 36 -20.020 -3.804 -4.402 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.023 -3.535 -2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -22.203 -1.450 -2.661 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.111 -1.471 -1.291 1.00 0.00 H new ATOM 539 N ARG A 37 -22.411 -5.160 -2.541 1.00 0.00 N ATOM 540 CA ARG A 37 -23.508 -6.012 -1.989 1.00 0.00 C ATOM 541 C ARG A 37 -22.928 -7.272 -1.336 1.00 0.00 C ATOM 542 O ARG A 37 -21.927 -7.807 -1.777 1.00 0.00 O ATOM 543 CB ARG A 37 -24.381 -6.388 -3.192 1.00 0.00 C ATOM 544 CG ARG A 37 -24.975 -5.123 -3.826 1.00 0.00 C ATOM 545 CD ARG A 37 -25.949 -4.457 -2.846 1.00 0.00 C ATOM 546 NE ARG A 37 -27.266 -4.459 -3.544 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.054 -5.498 -3.455 1.00 0.00 C ATOM 548 NH1 ARG A 37 -28.649 -5.771 -2.323 1.00 0.00 N ATOM 549 NH2 ARG A 37 -28.244 -6.262 -4.499 1.00 0.00 N ATOM 0 H ARG A 37 -21.964 -5.523 -3.383 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.080 -5.489 -1.223 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -23.786 -6.929 -3.928 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.182 -7.057 -2.876 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.177 -4.428 -4.088 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -25.493 -5.378 -4.751 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -26.000 -5.007 -1.906 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -25.633 -3.442 -2.604 1.00 0.00 H new ATOM 0 HE ARG A 37 -27.553 -3.648 -4.092 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -28.498 -5.173 -1.510 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -29.264 -6.582 -2.253 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -27.778 -6.047 -5.380 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -28.858 -7.073 -4.432 1.00 0.00 H new ATOM 563 N GLY A 38 -23.554 -7.750 -0.290 1.00 0.00 N ATOM 564 CA GLY A 38 -23.051 -8.979 0.398 1.00 0.00 C ATOM 565 C GLY A 38 -21.845 -8.644 1.288 1.00 0.00 C ATOM 566 O GLY A 38 -20.990 -9.479 1.514 1.00 0.00 O ATOM 0 H GLY A 38 -24.394 -7.341 0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -23.846 -9.415 1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -22.767 -9.727 -0.343 1.00 0.00 H new ATOM 570 N ILE A 39 -21.772 -7.439 1.804 1.00 0.00 N ATOM 571 CA ILE A 39 -20.624 -7.066 2.689 1.00 0.00 C ATOM 572 C ILE A 39 -21.120 -6.264 3.893 1.00 0.00 C ATOM 573 O ILE A 39 -22.220 -5.740 3.896 1.00 0.00 O ATOM 574 CB ILE A 39 -19.673 -6.214 1.833 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.362 -4.906 1.423 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.262 -6.994 0.580 1.00 0.00 C ATOM 577 CD1 ILE A 39 -19.401 -4.065 0.579 1.00 0.00 C ATOM 0 H ILE A 39 -22.457 -6.699 1.650 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.119 -7.952 3.074 1.00 0.00 H new ATOM 0 HB ILE A 39 -18.785 -5.980 2.420 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.267 -5.122 0.856 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.666 -4.350 2.309 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -18.588 -6.385 -0.023 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -18.756 -7.914 0.874 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -20.149 -7.239 -0.004 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -19.891 -3.136 0.288 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -18.508 -3.838 1.162 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.119 -4.622 -0.314 1.00 0.00 H new ATOM 589 N SER A 40 -20.310 -6.159 4.912 1.00 0.00 N ATOM 590 CA SER A 40 -20.716 -5.385 6.118 1.00 0.00 C ATOM 591 C SER A 40 -20.504 -3.889 5.878 1.00 0.00 C ATOM 592 O SER A 40 -19.836 -3.488 4.943 1.00 0.00 O ATOM 593 CB SER A 40 -19.804 -5.883 7.241 1.00 0.00 C ATOM 594 OG SER A 40 -19.901 -5.010 8.360 1.00 0.00 O ATOM 0 H SER A 40 -19.381 -6.578 4.960 1.00 0.00 H new ATOM 0 HA SER A 40 -21.769 -5.524 6.361 1.00 0.00 H new ATOM 0 HB2 SER A 40 -20.088 -6.895 7.531 1.00 0.00 H new ATOM 0 HB3 SER A 40 -18.773 -5.929 6.892 1.00 0.00 H new ATOM 0 HG SER A 40 -19.317 -5.332 9.078 1.00 0.00 H new ATOM 600 N PHE A 41 -21.059 -3.068 6.728 1.00 0.00 N ATOM 601 CA PHE A 41 -20.888 -1.591 6.576 1.00 0.00 C ATOM 602 C PHE A 41 -19.406 -1.234 6.714 1.00 0.00 C ATOM 603 O PHE A 41 -18.847 -0.536 5.891 1.00 0.00 O ATOM 604 CB PHE A 41 -21.705 -0.969 7.715 1.00 0.00 C ATOM 605 CG PHE A 41 -21.587 0.538 7.667 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.226 1.264 6.654 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.835 1.209 8.640 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.114 2.658 6.615 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.723 2.603 8.601 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.361 3.328 7.587 1.00 0.00 C ATOM 0 H PHE A 41 -21.626 -3.356 7.525 1.00 0.00 H new ATOM 0 HA PHE A 41 -21.222 -1.228 5.604 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.751 -1.264 7.628 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -21.348 -1.340 8.676 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -22.805 0.748 5.903 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -20.341 0.650 9.421 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -22.609 3.218 5.835 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -20.145 3.120 9.353 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.272 4.404 7.555 1.00 0.00 H new ATOM 620 N SER A 42 -18.767 -1.727 7.747 1.00 0.00 N ATOM 621 CA SER A 42 -17.315 -1.438 7.942 1.00 0.00 C ATOM 622 C SER A 42 -16.503 -2.034 6.788 1.00 0.00 C ATOM 623 O SER A 42 -15.527 -1.458 6.353 1.00 0.00 O ATOM 624 CB SER A 42 -16.938 -2.111 9.263 1.00 0.00 C ATOM 625 OG SER A 42 -15.795 -1.462 9.809 1.00 0.00 O ATOM 0 H SER A 42 -19.190 -2.317 8.463 1.00 0.00 H new ATOM 0 HA SER A 42 -17.110 -0.368 7.963 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.771 -2.057 9.964 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.728 -3.168 9.099 1.00 0.00 H new ATOM 0 HG SER A 42 -15.550 -1.889 10.657 1.00 0.00 H new ATOM 631 N GLN A 43 -16.909 -3.175 6.279 1.00 0.00 N ATOM 632 CA GLN A 43 -16.165 -3.796 5.143 1.00 0.00 C ATOM 633 C GLN A 43 -16.264 -2.895 3.909 1.00 0.00 C ATOM 634 O GLN A 43 -15.286 -2.661 3.221 1.00 0.00 O ATOM 635 CB GLN A 43 -16.854 -5.139 4.889 1.00 0.00 C ATOM 636 CG GLN A 43 -15.840 -6.139 4.331 1.00 0.00 C ATOM 637 CD GLN A 43 -16.573 -7.401 3.869 1.00 0.00 C ATOM 638 OE1 GLN A 43 -16.844 -7.560 2.603 1.00 0.00 O flip ATOM 639 NE2 GLN A 43 -16.906 -8.251 4.671 1.00 0.00 N flip ATOM 0 H GLN A 43 -17.722 -3.699 6.603 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.106 -3.929 5.364 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.283 -5.520 5.816 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.677 -5.010 4.186 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.296 -5.695 3.497 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.104 -6.391 5.094 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -16.695 -8.128 5.661 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -17.397 -9.087 4.354 1.00 0.00 H new ATOM 648 N ALA A 44 -17.437 -2.371 3.637 1.00 0.00 N ATOM 649 CA ALA A 44 -17.603 -1.464 2.461 1.00 0.00 C ATOM 650 C ALA A 44 -16.900 -0.131 2.740 1.00 0.00 C ATOM 651 O ALA A 44 -16.304 0.463 1.859 1.00 0.00 O ATOM 652 CB ALA A 44 -19.115 -1.266 2.318 1.00 0.00 C ATOM 0 H ALA A 44 -18.285 -2.534 4.180 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.168 -1.872 1.549 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.318 -0.609 1.472 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.594 -2.231 2.151 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.511 -0.817 3.229 1.00 0.00 H new ATOM 658 N ARG A 45 -16.951 0.326 3.968 1.00 0.00 N ATOM 659 CA ARG A 45 -16.272 1.605 4.329 1.00 0.00 C ATOM 660 C ARG A 45 -14.750 1.423 4.250 1.00 0.00 C ATOM 661 O ARG A 45 -14.024 2.336 3.905 1.00 0.00 O ATOM 662 CB ARG A 45 -16.704 1.897 5.770 1.00 0.00 C ATOM 663 CG ARG A 45 -16.552 3.394 6.056 1.00 0.00 C ATOM 664 CD ARG A 45 -17.635 3.841 7.043 1.00 0.00 C ATOM 665 NE ARG A 45 -17.869 5.281 6.735 1.00 0.00 N ATOM 666 CZ ARG A 45 -17.160 6.203 7.333 1.00 0.00 C ATOM 667 NH1 ARG A 45 -15.967 6.499 6.886 1.00 0.00 N ATOM 668 NH2 ARG A 45 -17.645 6.826 8.375 1.00 0.00 N ATOM 0 H ARG A 45 -17.436 -0.136 4.737 1.00 0.00 H new ATOM 0 HA ARG A 45 -16.537 2.421 3.657 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -17.739 1.591 5.920 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -16.097 1.319 6.467 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -15.564 3.597 6.468 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -16.634 3.962 5.129 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -18.547 3.258 6.918 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.309 3.706 8.074 1.00 0.00 H new ATOM 0 HE ARG A 45 -18.583 5.547 6.057 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -15.592 6.011 6.073 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -15.412 7.218 7.351 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -18.576 6.593 8.721 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -17.093 7.545 8.842 1.00 0.00 H new ATOM 682 N SER A 46 -14.273 0.243 4.569 1.00 0.00 N ATOM 683 CA SER A 46 -12.805 -0.025 4.520 1.00 0.00 C ATOM 684 C SER A 46 -12.285 0.034 3.078 1.00 0.00 C ATOM 685 O SER A 46 -11.271 0.647 2.809 1.00 0.00 O ATOM 686 CB SER A 46 -12.638 -1.437 5.086 1.00 0.00 C ATOM 687 OG SER A 46 -11.596 -1.437 6.049 1.00 0.00 O ATOM 0 H SER A 46 -14.844 -0.550 4.863 1.00 0.00 H new ATOM 0 HA SER A 46 -12.242 0.717 5.086 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.570 -1.771 5.542 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.407 -2.138 4.284 1.00 0.00 H new ATOM 0 HG SER A 46 -11.488 -2.340 6.414 1.00 0.00 H new ATOM 693 N CYS A 47 -12.964 -0.606 2.150 1.00 0.00 N ATOM 694 CA CYS A 47 -12.488 -0.591 0.728 1.00 0.00 C ATOM 695 C CYS A 47 -12.565 0.817 0.132 1.00 0.00 C ATOM 696 O CYS A 47 -11.782 1.166 -0.729 1.00 0.00 O ATOM 697 CB CYS A 47 -13.404 -1.543 -0.042 1.00 0.00 C ATOM 698 SG CYS A 47 -12.715 -1.794 -1.697 1.00 0.00 S ATOM 0 H CYS A 47 -13.821 -1.134 2.316 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.445 -0.901 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.486 -2.495 0.482 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.410 -1.128 -0.110 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.480 -2.604 -2.367 1.00 0.00 H new ATOM 703 N CYS A 48 -13.493 1.632 0.569 1.00 0.00 N ATOM 704 CA CYS A 48 -13.583 3.016 0.005 1.00 0.00 C ATOM 705 C CYS A 48 -12.265 3.762 0.238 1.00 0.00 C ATOM 706 O CYS A 48 -11.778 4.464 -0.626 1.00 0.00 O ATOM 707 CB CYS A 48 -14.722 3.697 0.759 1.00 0.00 C ATOM 708 SG CYS A 48 -14.810 5.443 0.288 1.00 0.00 S ATOM 0 H CYS A 48 -14.185 1.404 1.283 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.766 3.007 -1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.667 3.202 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.564 3.608 1.834 1.00 0.00 H new ATOM 713 N SER A 49 -11.681 3.604 1.398 1.00 0.00 N ATOM 714 CA SER A 49 -10.388 4.294 1.684 1.00 0.00 C ATOM 715 C SER A 49 -9.203 3.442 1.210 1.00 0.00 C ATOM 716 O SER A 49 -8.138 3.956 0.930 1.00 0.00 O ATOM 717 CB SER A 49 -10.353 4.465 3.203 1.00 0.00 C ATOM 718 OG SER A 49 -9.254 5.295 3.556 1.00 0.00 O ATOM 0 H SER A 49 -12.043 3.028 2.158 1.00 0.00 H new ATOM 0 HA SER A 49 -10.313 5.249 1.164 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.286 4.908 3.552 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.261 3.493 3.688 1.00 0.00 H new ATOM 0 HG SER A 49 -9.229 5.408 4.529 1.00 0.00 H new ATOM 724 N ARG A 50 -9.376 2.146 1.128 1.00 0.00 N ATOM 725 CA ARG A 50 -8.255 1.263 0.683 1.00 0.00 C ATOM 726 C ARG A 50 -8.154 1.218 -0.850 1.00 0.00 C ATOM 727 O ARG A 50 -7.073 1.110 -1.396 1.00 0.00 O ATOM 728 CB ARG A 50 -8.601 -0.122 1.239 1.00 0.00 C ATOM 729 CG ARG A 50 -7.427 -1.080 1.016 1.00 0.00 C ATOM 730 CD ARG A 50 -7.707 -1.962 -0.206 1.00 0.00 C ATOM 731 NE ARG A 50 -7.265 -3.333 0.185 1.00 0.00 N ATOM 732 CZ ARG A 50 -7.969 -4.035 1.037 1.00 0.00 C ATOM 733 NH1 ARG A 50 -9.224 -4.307 0.783 1.00 0.00 N ATOM 734 NH2 ARG A 50 -7.417 -4.462 2.141 1.00 0.00 N ATOM 0 H ARG A 50 -10.246 1.662 1.350 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.291 1.626 1.040 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.827 -0.051 2.303 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -9.495 -0.508 0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -6.507 -0.515 0.866 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.279 -1.701 1.899 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.766 -1.950 -0.465 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.161 -1.607 -1.080 1.00 0.00 H new ATOM 0 HE ARG A 50 -6.411 -3.724 -0.213 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -9.654 -3.972 -0.079 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.772 -4.854 1.447 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.439 -4.248 2.338 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.964 -5.009 2.806 1.00 0.00 H new ATOM 748 N LEU A 51 -9.265 1.283 -1.548 1.00 0.00 N ATOM 749 CA LEU A 51 -9.213 1.220 -3.044 1.00 0.00 C ATOM 750 C LEU A 51 -10.160 2.238 -3.707 1.00 0.00 C ATOM 751 O LEU A 51 -10.326 2.227 -4.911 1.00 0.00 O ATOM 752 CB LEU A 51 -9.659 -0.206 -3.386 1.00 0.00 C ATOM 753 CG LEU A 51 -8.430 -1.103 -3.566 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.799 -2.547 -3.220 1.00 0.00 C ATOM 755 CD2 LEU A 51 -7.953 -1.033 -5.019 1.00 0.00 C ATOM 0 H LEU A 51 -10.199 1.376 -1.149 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.215 1.461 -3.410 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.295 -0.599 -2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.255 -0.202 -4.299 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.632 -0.762 -2.906 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.925 -3.186 -3.348 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -9.138 -2.598 -2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.597 -2.887 -3.880 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.079 -1.671 -5.146 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.750 -1.373 -5.680 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.690 -0.005 -5.267 1.00 0.00 H new ATOM 767 N GLY A 52 -10.781 3.111 -2.949 1.00 0.00 N ATOM 768 CA GLY A 52 -11.710 4.110 -3.566 1.00 0.00 C ATOM 769 C GLY A 52 -12.969 3.406 -4.100 1.00 0.00 C ATOM 770 O GLY A 52 -13.601 3.877 -5.027 1.00 0.00 O ATOM 0 H GLY A 52 -10.685 3.175 -1.935 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.990 4.861 -2.828 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.205 4.634 -4.378 1.00 0.00 H new ATOM 774 N ARG A 53 -13.338 2.284 -3.525 1.00 0.00 N ATOM 775 CA ARG A 53 -14.555 1.557 -4.002 1.00 0.00 C ATOM 776 C ARG A 53 -15.603 1.488 -2.888 1.00 0.00 C ATOM 777 O ARG A 53 -15.274 1.403 -1.723 1.00 0.00 O ATOM 778 CB ARG A 53 -14.069 0.153 -4.374 1.00 0.00 C ATOM 779 CG ARG A 53 -13.649 0.123 -5.849 1.00 0.00 C ATOM 780 CD ARG A 53 -14.867 0.380 -6.747 1.00 0.00 C ATOM 781 NE ARG A 53 -14.725 1.794 -7.213 1.00 0.00 N ATOM 782 CZ ARG A 53 -15.393 2.210 -8.260 1.00 0.00 C ATOM 783 NH1 ARG A 53 -16.697 2.109 -8.286 1.00 0.00 N ATOM 784 NH2 ARG A 53 -14.756 2.725 -9.279 1.00 0.00 N ATOM 0 H ARG A 53 -12.848 1.842 -2.747 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.025 2.058 -4.848 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.228 -0.130 -3.741 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.861 -0.575 -4.197 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.885 0.878 -6.034 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.207 -0.844 -6.090 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.887 -0.311 -7.590 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.797 0.239 -6.197 1.00 0.00 H new ATOM 0 HE ARG A 53 -14.107 2.435 -6.715 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -17.193 1.706 -7.491 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -17.217 2.433 -9.101 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -13.739 2.803 -9.258 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -15.276 3.049 -10.095 1.00 0.00 H new ATOM 798 N CYS A 54 -16.862 1.547 -3.251 1.00 0.00 N ATOM 799 CA CYS A 54 -17.972 1.511 -2.241 1.00 0.00 C ATOM 800 C CYS A 54 -17.862 2.745 -1.343 1.00 0.00 C ATOM 801 O CYS A 54 -17.800 2.655 -0.132 1.00 0.00 O ATOM 802 CB CYS A 54 -17.792 0.214 -1.436 1.00 0.00 C ATOM 803 SG CYS A 54 -18.199 -1.212 -2.477 1.00 0.00 S ATOM 0 H CYS A 54 -17.174 1.620 -4.219 1.00 0.00 H new ATOM 0 HA CYS A 54 -18.958 1.525 -2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.765 0.135 -1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.434 0.229 -0.556 1.00 0.00 H new ATOM 808 N CYS A 55 -17.817 3.900 -1.953 1.00 0.00 N ATOM 809 CA CYS A 55 -17.684 5.167 -1.182 1.00 0.00 C ATOM 810 C CYS A 55 -19.034 5.894 -1.045 1.00 0.00 C ATOM 811 O CYS A 55 -19.088 7.018 -0.582 1.00 0.00 O ATOM 812 CB CYS A 55 -16.702 5.998 -2.009 1.00 0.00 C ATOM 813 SG CYS A 55 -15.015 5.408 -1.722 1.00 0.00 S ATOM 0 H CYS A 55 -17.867 4.019 -2.965 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.343 4.994 -0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -16.949 5.923 -3.068 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.781 7.050 -1.737 1.00 0.00 H new ATOM 818 N HIS A 56 -20.121 5.271 -1.440 1.00 0.00 N ATOM 819 CA HIS A 56 -21.450 5.936 -1.325 1.00 0.00 C ATOM 820 C HIS A 56 -22.527 4.920 -0.909 1.00 0.00 C ATOM 821 O HIS A 56 -23.628 4.923 -1.426 1.00 0.00 O ATOM 822 CB HIS A 56 -21.728 6.485 -2.726 1.00 0.00 C ATOM 823 CG HIS A 56 -22.519 7.760 -2.622 1.00 0.00 C ATOM 824 ND1 HIS A 56 -21.933 8.965 -2.267 1.00 0.00 N ATOM 825 CD2 HIS A 56 -23.849 8.035 -2.824 1.00 0.00 C ATOM 826 CE1 HIS A 56 -22.898 9.901 -2.266 1.00 0.00 C ATOM 827 NE2 HIS A 56 -24.086 9.388 -2.598 1.00 0.00 N ATOM 0 H HIS A 56 -20.140 4.331 -1.836 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.460 6.720 -0.568 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -20.789 6.670 -3.248 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.280 5.750 -3.312 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -24.597 7.312 -3.114 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -22.733 10.941 -2.026 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -24.976 9.882 -2.670 1.00 0.00 H new ATOM 835 N VAL A 57 -22.216 4.054 0.026 1.00 0.00 N ATOM 836 CA VAL A 57 -23.220 3.042 0.477 1.00 0.00 C ATOM 837 C VAL A 57 -23.899 3.514 1.769 1.00 0.00 C ATOM 838 O VAL A 57 -23.260 3.686 2.792 1.00 0.00 O ATOM 839 CB VAL A 57 -22.420 1.756 0.712 1.00 0.00 C ATOM 840 CG1 VAL A 57 -23.343 0.663 1.260 1.00 0.00 C ATOM 841 CG2 VAL A 57 -21.815 1.289 -0.613 1.00 0.00 C ATOM 0 H VAL A 57 -21.311 4.005 0.495 1.00 0.00 H new ATOM 0 HA VAL A 57 -24.012 2.888 -0.255 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.626 1.952 1.433 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -22.769 -0.249 1.425 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.778 0.994 2.203 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -24.139 0.466 0.542 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -21.245 0.374 -0.450 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -22.613 1.096 -1.330 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -21.155 2.063 -1.004 1.00 0.00 H new