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 Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0307 X(o=-0.031,f=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -0.367 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HD1:sc= -0.226 X(o=-0.23,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 488 N PRO A 33 -16.479 -6.108 -4.357 1.00 0.00 N ATOM 489 CA PRO A 33 -17.367 -6.192 -5.555 1.00 0.00 C ATOM 490 C PRO A 33 -17.689 -4.796 -6.122 1.00 0.00 C ATOM 491 O PRO A 33 -17.562 -3.791 -5.444 1.00 0.00 O ATOM 492 CB PRO A 33 -18.631 -6.862 -5.011 1.00 0.00 C ATOM 493 CG PRO A 33 -18.627 -6.557 -3.549 1.00 0.00 C ATOM 494 CD PRO A 33 -17.184 -6.502 -3.127 1.00 0.00 C ATOM 0 HA PRO A 33 -16.908 -6.739 -6.378 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -19.526 -6.470 -5.494 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -18.617 -7.937 -5.191 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -19.126 -5.609 -3.349 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -19.165 -7.324 -2.991 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -17.028 -5.779 -2.326 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.837 -7.467 -2.758 1.00 0.00 H new ATOM 502 N VAL A 34 -18.111 -4.737 -7.365 1.00 0.00 N ATOM 503 CA VAL A 34 -18.450 -3.420 -7.994 1.00 0.00 C ATOM 504 C VAL A 34 -19.849 -2.959 -7.556 1.00 0.00 C ATOM 505 O VAL A 34 -20.088 -1.780 -7.369 1.00 0.00 O ATOM 506 CB VAL A 34 -18.427 -3.670 -9.510 1.00 0.00 C ATOM 507 CG1 VAL A 34 -19.000 -2.454 -10.246 1.00 0.00 C ATOM 508 CG2 VAL A 34 -16.989 -3.898 -9.975 1.00 0.00 C ATOM 0 H VAL A 34 -18.235 -5.547 -7.972 1.00 0.00 H new ATOM 0 HA VAL A 34 -17.747 -2.641 -7.698 1.00 0.00 H new ATOM 0 HB VAL A 34 -19.030 -4.551 -9.731 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -18.981 -2.637 -11.320 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -20.028 -2.285 -9.925 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -18.399 -1.574 -10.017 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -16.978 -4.075 -11.051 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -16.389 -3.018 -9.746 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -16.573 -4.764 -9.461 1.00 0.00 H new ATOM 518 N SER A 35 -20.771 -3.879 -7.401 1.00 0.00 N ATOM 519 CA SER A 35 -22.160 -3.500 -6.984 1.00 0.00 C ATOM 520 C SER A 35 -22.191 -2.993 -5.532 1.00 0.00 C ATOM 521 O SER A 35 -23.163 -2.398 -5.108 1.00 0.00 O ATOM 522 CB SER A 35 -22.979 -4.788 -7.119 1.00 0.00 C ATOM 523 OG SER A 35 -24.318 -4.461 -7.474 1.00 0.00 O ATOM 0 H SER A 35 -20.622 -4.878 -7.545 1.00 0.00 H new ATOM 0 HA SER A 35 -22.555 -2.690 -7.597 1.00 0.00 H new ATOM 0 HB2 SER A 35 -22.538 -5.435 -7.877 1.00 0.00 H new ATOM 0 HB3 SER A 35 -22.965 -5.341 -6.180 1.00 0.00 H new ATOM 0 HG SER A 35 -24.843 -5.284 -7.562 1.00 0.00 H new ATOM 529 N CYS A 36 -21.143 -3.229 -4.768 1.00 0.00 N ATOM 530 CA CYS A 36 -21.113 -2.769 -3.339 1.00 0.00 C ATOM 531 C CYS A 36 -22.295 -3.357 -2.550 1.00 0.00 C ATOM 532 O CYS A 36 -22.759 -2.778 -1.582 1.00 0.00 O ATOM 533 CB CYS A 36 -21.199 -1.239 -3.393 1.00 0.00 C ATOM 534 SG CYS A 36 -19.576 -0.555 -3.821 1.00 0.00 S ATOM 0 H CYS A 36 -20.305 -3.722 -5.076 1.00 0.00 H new ATOM 0 HA CYS A 36 -20.207 -3.100 -2.831 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -21.940 -0.932 -4.131 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -21.527 -0.849 -2.430 1.00 0.00 H new ATOM 539 N ARG A 37 -22.778 -4.508 -2.953 1.00 0.00 N ATOM 540 CA ARG A 37 -23.921 -5.142 -2.232 1.00 0.00 C ATOM 541 C ARG A 37 -23.447 -6.405 -1.508 1.00 0.00 C ATOM 542 O ARG A 37 -22.524 -7.071 -1.943 1.00 0.00 O ATOM 543 CB ARG A 37 -24.939 -5.497 -3.321 1.00 0.00 C ATOM 544 CG ARG A 37 -25.511 -4.215 -3.932 1.00 0.00 C ATOM 545 CD ARG A 37 -27.038 -4.312 -3.991 1.00 0.00 C ATOM 546 NE ARG A 37 -27.501 -2.926 -4.288 1.00 0.00 N ATOM 547 CZ ARG A 37 -28.045 -2.202 -3.346 1.00 0.00 C ATOM 548 NH1 ARG A 37 -27.283 -1.533 -2.520 1.00 0.00 N ATOM 549 NH2 ARG A 37 -29.346 -2.149 -3.232 1.00 0.00 N ATOM 0 H ARG A 37 -22.427 -5.035 -3.753 1.00 0.00 H new ATOM 0 HA ARG A 37 -24.351 -4.482 -1.479 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -24.463 -6.099 -4.095 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -25.743 -6.100 -2.898 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -25.214 -3.352 -3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -25.107 -4.065 -4.933 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -27.360 -5.010 -4.764 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -27.448 -4.671 -3.047 1.00 0.00 H new ATOM 0 HE ARG A 37 -27.393 -2.543 -5.227 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -26.268 -1.578 -2.613 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -27.704 -0.967 -1.783 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -29.936 -2.673 -3.878 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -29.771 -1.584 -2.497 1.00 0.00 H new ATOM 563 N GLY A 38 -24.071 -6.738 -0.406 1.00 0.00 N ATOM 564 CA GLY A 38 -23.663 -7.957 0.355 1.00 0.00 C ATOM 565 C GLY A 38 -22.381 -7.679 1.151 1.00 0.00 C ATOM 566 O GLY A 38 -21.557 -8.556 1.329 1.00 0.00 O ATOM 0 H GLY A 38 -24.848 -6.216 0.000 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -24.463 -8.257 1.032 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -23.500 -8.787 -0.333 1.00 0.00 H new ATOM 570 N ILE A 39 -22.209 -6.473 1.640 1.00 0.00 N ATOM 571 CA ILE A 39 -20.984 -6.150 2.433 1.00 0.00 C ATOM 572 C ILE A 39 -21.371 -5.476 3.751 1.00 0.00 C ATOM 573 O ILE A 39 -22.410 -4.849 3.862 1.00 0.00 O ATOM 574 CB ILE A 39 -20.141 -5.198 1.568 1.00 0.00 C ATOM 575 CG1 ILE A 39 -20.852 -3.843 1.433 1.00 0.00 C ATOM 576 CG2 ILE A 39 -19.925 -5.809 0.179 1.00 0.00 C ATOM 577 CD1 ILE A 39 -20.059 -2.933 0.489 1.00 0.00 C ATOM 0 H ILE A 39 -22.865 -5.700 1.523 1.00 0.00 H new ATOM 0 HA ILE A 39 -20.423 -7.051 2.681 1.00 0.00 H new ATOM 0 HB ILE A 39 -19.174 -5.047 2.048 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -21.862 -3.988 1.050 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -20.947 -3.373 2.412 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -19.327 -5.129 -0.428 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -19.404 -6.761 0.277 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -20.890 -5.971 -0.301 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -20.567 -1.973 0.397 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -19.058 -2.776 0.891 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -19.987 -3.401 -0.493 1.00 0.00 H new ATOM 589 N SER A 40 -20.536 -5.597 4.746 1.00 0.00 N ATOM 590 CA SER A 40 -20.834 -4.966 6.060 1.00 0.00 C ATOM 591 C SER A 40 -20.398 -3.501 6.040 1.00 0.00 C ATOM 592 O SER A 40 -19.600 -3.097 5.213 1.00 0.00 O ATOM 593 CB SER A 40 -20.010 -5.753 7.082 1.00 0.00 C ATOM 594 OG SER A 40 -20.065 -7.140 6.776 1.00 0.00 O ATOM 0 H SER A 40 -19.655 -6.109 4.704 1.00 0.00 H new ATOM 0 HA SER A 40 -21.898 -4.987 6.297 1.00 0.00 H new ATOM 0 HB2 SER A 40 -18.976 -5.409 7.072 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.394 -5.577 8.087 1.00 0.00 H new ATOM 0 HG SER A 40 -19.535 -7.641 7.431 1.00 0.00 H new ATOM 600 N PHE A 41 -20.905 -2.703 6.947 1.00 0.00 N ATOM 601 CA PHE A 41 -20.504 -1.261 6.986 1.00 0.00 C ATOM 602 C PHE A 41 -18.984 -1.155 7.155 1.00 0.00 C ATOM 603 O PHE A 41 -18.337 -0.344 6.520 1.00 0.00 O ATOM 604 CB PHE A 41 -21.228 -0.670 8.200 1.00 0.00 C ATOM 605 CG PHE A 41 -21.274 0.837 8.081 1.00 0.00 C ATOM 606 CD1 PHE A 41 -22.182 1.444 7.206 1.00 0.00 C ATOM 607 CD2 PHE A 41 -20.407 1.624 8.848 1.00 0.00 C ATOM 608 CE1 PHE A 41 -22.225 2.840 7.098 1.00 0.00 C ATOM 609 CE2 PHE A 41 -20.449 3.020 8.740 1.00 0.00 C ATOM 610 CZ PHE A 41 -21.358 3.627 7.865 1.00 0.00 C ATOM 0 H PHE A 41 -21.577 -2.986 7.660 1.00 0.00 H new ATOM 0 HA PHE A 41 -20.766 -0.730 6.071 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -22.240 -1.071 8.263 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -20.714 -0.957 9.117 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -22.850 0.836 6.614 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -19.706 1.155 9.523 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -22.926 3.309 6.424 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -19.780 3.628 9.331 1.00 0.00 H new ATOM 0 HZ PHE A 41 -21.390 4.703 7.782 1.00 0.00 H new ATOM 620 N SER A 42 -18.411 -1.982 7.997 1.00 0.00 N ATOM 621 CA SER A 42 -16.931 -1.952 8.204 1.00 0.00 C ATOM 622 C SER A 42 -16.212 -2.431 6.937 1.00 0.00 C ATOM 623 O SER A 42 -15.166 -1.923 6.581 1.00 0.00 O ATOM 624 CB SER A 42 -16.668 -2.914 9.366 1.00 0.00 C ATOM 625 OG SER A 42 -15.440 -2.576 9.998 1.00 0.00 O ATOM 0 H SER A 42 -18.908 -2.679 8.551 1.00 0.00 H new ATOM 0 HA SER A 42 -16.566 -0.948 8.419 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.485 -2.863 10.086 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.630 -3.940 9.000 1.00 0.00 H new ATOM 0 HG SER A 42 -15.275 -3.192 10.742 1.00 0.00 H new ATOM 631 N GLN A 43 -16.773 -3.398 6.248 1.00 0.00 N ATOM 632 CA GLN A 43 -16.128 -3.901 4.998 1.00 0.00 C ATOM 633 C GLN A 43 -16.167 -2.816 3.918 1.00 0.00 C ATOM 634 O GLN A 43 -15.212 -2.624 3.188 1.00 0.00 O ATOM 635 CB GLN A 43 -16.963 -5.112 4.574 1.00 0.00 C ATOM 636 CG GLN A 43 -16.082 -6.105 3.814 1.00 0.00 C ATOM 637 CD GLN A 43 -16.940 -7.269 3.314 1.00 0.00 C ATOM 638 OE1 GLN A 43 -17.067 -8.276 3.982 1.00 0.00 O ATOM 639 NE2 GLN A 43 -17.545 -7.172 2.162 1.00 0.00 N ATOM 0 H GLN A 43 -17.648 -3.858 6.499 1.00 0.00 H new ATOM 0 HA GLN A 43 -15.082 -4.166 5.150 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -17.396 -5.593 5.451 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -17.793 -4.791 3.944 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -15.598 -5.608 2.973 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.290 -6.476 4.464 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -17.439 -6.327 1.600 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -18.124 -7.941 1.823 1.00 0.00 H new ATOM 648 N ALA A 44 -17.264 -2.101 3.819 1.00 0.00 N ATOM 649 CA ALA A 44 -17.374 -1.020 2.795 1.00 0.00 C ATOM 650 C ALA A 44 -16.456 0.152 3.160 1.00 0.00 C ATOM 651 O ALA A 44 -15.891 0.800 2.298 1.00 0.00 O ATOM 652 CB ALA A 44 -18.843 -0.589 2.826 1.00 0.00 C ATOM 0 H ALA A 44 -18.089 -2.223 4.407 1.00 0.00 H new ATOM 0 HA ALA A 44 -17.073 -1.358 1.804 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.004 0.206 2.098 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -19.477 -1.441 2.580 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -19.094 -0.225 3.822 1.00 0.00 H new ATOM 658 N ARG A 45 -16.296 0.422 4.435 1.00 0.00 N ATOM 659 CA ARG A 45 -15.405 1.544 4.862 1.00 0.00 C ATOM 660 C ARG A 45 -13.935 1.187 4.593 1.00 0.00 C ATOM 661 O ARG A 45 -13.117 2.048 4.327 1.00 0.00 O ATOM 662 CB ARG A 45 -15.649 1.707 6.366 1.00 0.00 C ATOM 663 CG ARG A 45 -16.097 3.141 6.661 1.00 0.00 C ATOM 664 CD ARG A 45 -17.154 3.133 7.771 1.00 0.00 C ATOM 665 NE ARG A 45 -16.384 3.066 9.048 1.00 0.00 N ATOM 666 CZ ARG A 45 -17.004 3.190 10.190 1.00 0.00 C ATOM 667 NH1 ARG A 45 -17.647 2.170 10.698 1.00 0.00 N ATOM 668 NH2 ARG A 45 -16.981 4.333 10.824 1.00 0.00 N ATOM 0 H ARG A 45 -16.745 -0.087 5.196 1.00 0.00 H new ATOM 0 HA ARG A 45 -15.616 2.463 4.316 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -16.410 1.002 6.700 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -14.738 1.479 6.919 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -15.242 3.745 6.964 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -16.506 3.598 5.759 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -17.773 4.030 7.731 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -17.824 2.279 7.670 1.00 0.00 H new ATOM 0 HE ARG A 45 -15.374 2.923 9.028 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -17.663 1.279 10.202 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -18.132 2.266 11.590 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -16.479 5.127 10.426 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -17.465 4.431 11.716 1.00 0.00 H new ATOM 682 N SER A 46 -13.598 -0.079 4.673 1.00 0.00 N ATOM 683 CA SER A 46 -12.186 -0.506 4.437 1.00 0.00 C ATOM 684 C SER A 46 -11.807 -0.385 2.955 1.00 0.00 C ATOM 685 O SER A 46 -10.735 0.085 2.626 1.00 0.00 O ATOM 686 CB SER A 46 -12.134 -1.969 4.882 1.00 0.00 C ATOM 687 OG SER A 46 -10.803 -2.298 5.259 1.00 0.00 O ATOM 0 H SER A 46 -14.245 -0.836 4.893 1.00 0.00 H new ATOM 0 HA SER A 46 -11.482 0.121 4.985 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.812 -2.131 5.720 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.466 -2.619 4.073 1.00 0.00 H new ATOM 0 HG SER A 46 -10.766 -3.234 5.546 1.00 0.00 H new ATOM 693 N CYS A 47 -12.666 -0.814 2.058 1.00 0.00 N ATOM 694 CA CYS A 47 -12.325 -0.728 0.602 1.00 0.00 C ATOM 695 C CYS A 47 -12.447 0.709 0.081 1.00 0.00 C ATOM 696 O CYS A 47 -11.754 1.089 -0.843 1.00 0.00 O ATOM 697 CB CYS A 47 -13.320 -1.639 -0.118 1.00 0.00 C ATOM 698 SG CYS A 47 -12.721 -1.945 -1.800 1.00 0.00 S ATOM 0 H CYS A 47 -13.579 -1.216 2.269 1.00 0.00 H new ATOM 0 HA CYS A 47 -11.293 -1.034 0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.428 -2.580 0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -14.305 -1.173 -0.147 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.557 -2.721 -2.424 1.00 0.00 H new ATOM 703 N CYS A 48 -13.313 1.510 0.654 1.00 0.00 N ATOM 704 CA CYS A 48 -13.453 2.919 0.164 1.00 0.00 C ATOM 705 C CYS A 48 -12.134 3.677 0.357 1.00 0.00 C ATOM 706 O CYS A 48 -11.698 4.409 -0.509 1.00 0.00 O ATOM 707 CB CYS A 48 -14.554 3.544 1.019 1.00 0.00 C ATOM 708 SG CYS A 48 -14.771 5.282 0.556 1.00 0.00 S ATOM 0 H CYS A 48 -13.923 1.254 1.431 1.00 0.00 H new ATOM 0 HA CYS A 48 -13.697 2.958 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.489 3.001 0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.295 3.468 2.075 1.00 0.00 H new ATOM 713 N SER A 49 -11.495 3.502 1.485 1.00 0.00 N ATOM 714 CA SER A 49 -10.203 4.209 1.731 1.00 0.00 C ATOM 715 C SER A 49 -9.030 3.419 1.133 1.00 0.00 C ATOM 716 O SER A 49 -7.996 3.976 0.820 1.00 0.00 O ATOM 717 CB SER A 49 -10.075 4.287 3.253 1.00 0.00 C ATOM 718 OG SER A 49 -9.026 5.184 3.587 1.00 0.00 O ATOM 0 H SER A 49 -11.812 2.901 2.246 1.00 0.00 H new ATOM 0 HA SER A 49 -10.184 5.195 1.267 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.013 4.626 3.692 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.869 3.299 3.664 1.00 0.00 H new ATOM 0 HG SER A 49 -8.941 5.239 4.562 1.00 0.00 H new ATOM 724 N ARG A 50 -9.182 2.129 0.982 1.00 0.00 N ATOM 725 CA ARG A 50 -8.076 1.296 0.418 1.00 0.00 C ATOM 726 C ARG A 50 -8.051 1.366 -1.116 1.00 0.00 C ATOM 727 O ARG A 50 -6.999 1.298 -1.721 1.00 0.00 O ATOM 728 CB ARG A 50 -8.385 -0.129 0.882 1.00 0.00 C ATOM 729 CG ARG A 50 -7.133 -0.998 0.763 1.00 0.00 C ATOM 730 CD ARG A 50 -7.367 -2.322 1.498 1.00 0.00 C ATOM 731 NE ARG A 50 -6.117 -2.564 2.276 1.00 0.00 N ATOM 732 CZ ARG A 50 -5.734 -3.786 2.526 1.00 0.00 C ATOM 733 NH1 ARG A 50 -5.111 -4.473 1.603 1.00 0.00 N ATOM 734 NH2 ARG A 50 -5.974 -4.321 3.693 1.00 0.00 N ATOM 0 H ARG A 50 -10.028 1.614 1.226 1.00 0.00 H new ATOM 0 HA ARG A 50 -7.099 1.643 0.754 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.733 -0.117 1.915 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -9.190 -0.551 0.279 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -6.905 -1.186 -0.286 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.274 -0.479 1.188 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.234 -2.259 2.156 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.557 -3.134 0.796 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.563 -1.776 2.612 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.926 -4.053 0.692 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -4.810 -5.429 1.794 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.461 -3.783 4.410 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -5.674 -5.276 3.887 1.00 0.00 H new ATOM 748 N LEU A 51 -9.195 1.482 -1.752 1.00 0.00 N ATOM 749 CA LEU A 51 -9.214 1.531 -3.250 1.00 0.00 C ATOM 750 C LEU A 51 -10.269 2.515 -3.790 1.00 0.00 C ATOM 751 O LEU A 51 -10.529 2.547 -4.978 1.00 0.00 O ATOM 752 CB LEU A 51 -9.556 0.102 -3.678 1.00 0.00 C ATOM 753 CG LEU A 51 -8.272 -0.639 -4.062 1.00 0.00 C ATOM 754 CD1 LEU A 51 -8.419 -2.123 -3.725 1.00 0.00 C ATOM 755 CD2 LEU A 51 -8.021 -0.480 -5.565 1.00 0.00 C ATOM 0 H LEU A 51 -10.109 1.544 -1.303 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.259 1.880 -3.643 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.061 -0.421 -2.866 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.245 0.119 -4.523 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.432 -0.222 -3.506 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.505 -2.650 -3.998 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.598 -2.237 -2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.259 -2.541 -4.280 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.107 -1.007 -5.839 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.861 -0.897 -6.120 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.916 0.578 -5.806 1.00 0.00 H new ATOM 767 N GLY A 52 -10.875 3.316 -2.946 1.00 0.00 N ATOM 768 CA GLY A 52 -11.903 4.286 -3.439 1.00 0.00 C ATOM 769 C GLY A 52 -13.140 3.533 -3.957 1.00 0.00 C ATOM 770 O GLY A 52 -13.846 4.019 -4.821 1.00 0.00 O ATOM 0 H GLY A 52 -10.703 3.340 -1.941 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.191 4.962 -2.634 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.482 4.900 -4.236 1.00 0.00 H new ATOM 774 N ARG A 53 -13.410 2.356 -3.441 1.00 0.00 N ATOM 775 CA ARG A 53 -14.602 1.585 -3.912 1.00 0.00 C ATOM 776 C ARG A 53 -15.618 1.410 -2.781 1.00 0.00 C ATOM 777 O ARG A 53 -15.262 1.265 -1.629 1.00 0.00 O ATOM 778 CB ARG A 53 -14.065 0.221 -4.352 1.00 0.00 C ATOM 779 CG ARG A 53 -13.721 0.260 -5.845 1.00 0.00 C ATOM 780 CD ARG A 53 -14.829 -0.434 -6.649 1.00 0.00 C ATOM 781 NE ARG A 53 -15.594 0.670 -7.301 1.00 0.00 N ATOM 782 CZ ARG A 53 -16.900 0.643 -7.315 1.00 0.00 C ATOM 783 NH1 ARG A 53 -17.525 -0.243 -8.045 1.00 0.00 N ATOM 784 NH2 ARG A 53 -17.579 1.508 -6.605 1.00 0.00 N ATOM 0 H ARG A 53 -12.857 1.899 -2.716 1.00 0.00 H new ATOM 0 HA ARG A 53 -15.114 2.103 -4.723 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.179 -0.037 -3.771 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.808 -0.553 -4.160 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.611 1.293 -6.176 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.766 -0.235 -6.021 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.410 -1.113 -7.391 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -15.472 -1.028 -6.000 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.096 1.447 -7.736 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -16.993 -0.912 -8.602 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -18.545 -0.266 -8.057 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -17.088 2.202 -6.041 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -18.599 1.488 -6.615 1.00 0.00 H new ATOM 798 N CYS A 54 -16.883 1.433 -3.122 1.00 0.00 N ATOM 799 CA CYS A 54 -17.977 1.281 -2.109 1.00 0.00 C ATOM 800 C CYS A 54 -17.909 2.434 -1.111 1.00 0.00 C ATOM 801 O CYS A 54 -17.881 2.246 0.091 1.00 0.00 O ATOM 802 CB CYS A 54 -17.747 -0.076 -1.425 1.00 0.00 C ATOM 803 SG CYS A 54 -18.298 -1.421 -2.513 1.00 0.00 S ATOM 0 H CYS A 54 -17.211 1.553 -4.080 1.00 0.00 H new ATOM 0 HA CYS A 54 -18.968 1.309 -2.562 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -16.690 -0.199 -1.188 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -18.292 -0.114 -0.482 1.00 0.00 H new ATOM 808 N CYS A 55 -17.874 3.633 -1.624 1.00 0.00 N ATOM 809 CA CYS A 55 -17.796 4.837 -0.755 1.00 0.00 C ATOM 810 C CYS A 55 -19.187 5.458 -0.533 1.00 0.00 C ATOM 811 O CYS A 55 -19.334 6.400 0.221 1.00 0.00 O ATOM 812 CB CYS A 55 -16.893 5.793 -1.535 1.00 0.00 C ATOM 813 SG CYS A 55 -15.176 5.228 -1.421 1.00 0.00 S ATOM 0 H CYS A 55 -17.897 3.830 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 55 -17.414 4.608 0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -17.205 5.835 -2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -16.982 6.803 -1.135 1.00 0.00 H new ATOM 818 N HIS A 56 -20.209 4.939 -1.177 1.00 0.00 N ATOM 819 CA HIS A 56 -21.581 5.497 -0.997 1.00 0.00 C ATOM 820 C HIS A 56 -22.552 4.379 -0.591 1.00 0.00 C ATOM 821 O HIS A 56 -23.627 4.240 -1.146 1.00 0.00 O ATOM 822 CB HIS A 56 -21.950 6.077 -2.368 1.00 0.00 C ATOM 823 CG HIS A 56 -22.949 7.192 -2.201 1.00 0.00 C ATOM 824 ND1 HIS A 56 -23.813 7.566 -3.219 1.00 0.00 N ATOM 825 CD2 HIS A 56 -23.233 8.025 -1.147 1.00 0.00 C ATOM 826 CE1 HIS A 56 -24.567 8.581 -2.761 1.00 0.00 C ATOM 827 NE2 HIS A 56 -24.254 8.901 -1.502 1.00 0.00 N ATOM 0 H HIS A 56 -20.147 4.150 -1.821 1.00 0.00 H new ATOM 0 HA HIS A 56 -21.630 6.253 -0.213 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -21.056 6.450 -2.867 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -22.367 5.295 -3.003 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -22.738 8.003 -0.187 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -25.332 9.077 -3.340 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -24.673 9.630 -0.925 1.00 0.00 H new ATOM 835 N VAL A 57 -22.170 3.577 0.375 1.00 0.00 N ATOM 836 CA VAL A 57 -23.057 2.460 0.827 1.00 0.00 C ATOM 837 C VAL A 57 -23.971 2.931 1.967 1.00 0.00 C ATOM 838 O VAL A 57 -23.579 3.727 2.801 1.00 0.00 O ATOM 839 CB VAL A 57 -22.104 1.363 1.322 1.00 0.00 C ATOM 840 CG1 VAL A 57 -22.910 0.160 1.817 1.00 0.00 C ATOM 841 CG2 VAL A 57 -21.193 0.919 0.176 1.00 0.00 C ATOM 0 H VAL A 57 -21.281 3.649 0.870 1.00 0.00 H new ATOM 0 HA VAL A 57 -23.706 2.105 0.026 1.00 0.00 H new ATOM 0 HB VAL A 57 -21.501 1.758 2.139 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -22.229 -0.615 2.167 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -23.559 0.469 2.636 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -23.517 -0.232 1.001 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -20.517 0.140 0.529 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -21.800 0.529 -0.641 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -20.612 1.771 -0.178 1.00 0.00 H new