USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 192 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 : B 24 SER OG : rot 28:sc= 0.146 USER MOD Single : B 35 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.0627) USER MOD Single : B 39 TYR OH : rot 180:sc= 0 USER MOD Single : B 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 43 ASN : amide:sc= -0.792 X(o=-0.79,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 6.000 -13.415 -0.007 1.00 0.00 N ATOM 570 CA SER B 24 4.949 -12.615 0.686 1.00 0.00 C ATOM 571 C SER B 24 4.873 -11.207 0.091 1.00 0.00 C ATOM 572 O SER B 24 3.847 -10.558 0.138 1.00 0.00 O ATOM 573 CB SER B 24 5.396 -12.557 2.147 1.00 0.00 C ATOM 574 OG SER B 24 5.444 -13.873 2.678 1.00 0.00 O ATOM 0 HA SER B 24 3.958 -13.056 0.579 1.00 0.00 H new ATOM 0 HB2 SER B 24 6.377 -12.087 2.220 1.00 0.00 H new ATOM 0 HB3 SER B 24 4.705 -11.944 2.726 1.00 0.00 H new ATOM 0 HG SER B 24 5.623 -14.511 1.956 1.00 0.00 H new ATOM 580 N ARG B 25 5.950 -10.729 -0.468 1.00 0.00 N ATOM 581 CA ARG B 25 5.934 -9.362 -1.062 1.00 0.00 C ATOM 582 C ARG B 25 5.222 -9.383 -2.418 1.00 0.00 C ATOM 583 O ARG B 25 4.437 -8.510 -2.730 1.00 0.00 O ATOM 584 CB ARG B 25 7.408 -8.987 -1.234 1.00 0.00 C ATOM 585 CG ARG B 25 7.998 -8.610 0.127 1.00 0.00 C ATOM 586 CD ARG B 25 9.334 -7.892 -0.076 1.00 0.00 C ATOM 587 NE ARG B 25 9.822 -7.602 1.302 1.00 0.00 N ATOM 588 CZ ARG B 25 11.013 -7.097 1.480 1.00 0.00 C ATOM 589 NH1 ARG B 25 12.061 -7.721 1.019 1.00 0.00 N ATOM 590 NH2 ARG B 25 11.153 -5.969 2.119 1.00 0.00 N ATOM 0 H ARG B 25 6.839 -11.224 -0.539 1.00 0.00 H new ATOM 0 HA ARG B 25 5.402 -8.645 -0.436 1.00 0.00 H new ATOM 0 HB2 ARG B 25 7.960 -9.823 -1.663 1.00 0.00 H new ATOM 0 HB3 ARG B 25 7.504 -8.152 -1.928 1.00 0.00 H new ATOM 0 HG2 ARG B 25 7.306 -7.966 0.669 1.00 0.00 H new ATOM 0 HG3 ARG B 25 8.142 -9.505 0.733 1.00 0.00 H new ATOM 0 HD2 ARG B 25 10.040 -8.517 -0.623 1.00 0.00 H new ATOM 0 HD3 ARG B 25 9.207 -6.975 -0.652 1.00 0.00 H new ATOM 0 HE ARG B 25 9.226 -7.798 2.106 1.00 0.00 H new ATOM 0 HH11 ARG B 25 11.950 -8.603 0.519 1.00 0.00 H new ATOM 0 HH12 ARG B 25 12.991 -7.327 1.158 1.00 0.00 H new ATOM 0 HH21 ARG B 25 10.333 -5.482 2.479 1.00 0.00 H new ATOM 0 HH22 ARG B 25 12.083 -5.574 2.258 1.00 0.00 H new ATOM 604 N ASP B 26 5.487 -10.374 -3.226 1.00 0.00 N ATOM 605 CA ASP B 26 4.825 -10.447 -4.560 1.00 0.00 C ATOM 606 C ASP B 26 3.320 -10.687 -4.398 1.00 0.00 C ATOM 607 O ASP B 26 2.512 -9.820 -4.665 1.00 0.00 O ATOM 608 CB ASP B 26 5.483 -11.633 -5.265 1.00 0.00 C ATOM 609 CG ASP B 26 6.940 -11.294 -5.583 1.00 0.00 C ATOM 610 OD1 ASP B 26 7.365 -10.206 -5.229 1.00 0.00 O ATOM 611 OD2 ASP B 26 7.606 -12.127 -6.176 1.00 0.00 O ATOM 0 H ASP B 26 6.133 -11.136 -3.020 1.00 0.00 H new ATOM 0 HA ASP B 26 4.938 -9.522 -5.125 1.00 0.00 H new ATOM 0 HB2 ASP B 26 5.435 -12.519 -4.631 1.00 0.00 H new ATOM 0 HB3 ASP B 26 4.945 -11.868 -6.183 1.00 0.00 H new ATOM 616 N ARG B 27 2.939 -11.858 -3.967 1.00 0.00 N ATOM 617 CA ARG B 27 1.487 -12.154 -3.792 1.00 0.00 C ATOM 618 C ARG B 27 0.772 -10.961 -3.151 1.00 0.00 C ATOM 619 O ARG B 27 -0.270 -10.534 -3.607 1.00 0.00 O ATOM 620 CB ARG B 27 1.438 -13.370 -2.866 1.00 0.00 C ATOM 621 CG ARG B 27 -0.017 -13.788 -2.647 1.00 0.00 C ATOM 622 CD ARG B 27 -0.080 -14.886 -1.585 1.00 0.00 C ATOM 623 NE ARG B 27 -1.526 -15.224 -1.467 1.00 0.00 N ATOM 624 CZ ARG B 27 -1.893 -16.325 -0.869 1.00 0.00 C ATOM 625 NH1 ARG B 27 -1.198 -17.418 -1.030 1.00 0.00 N ATOM 626 NH2 ARG B 27 -2.954 -16.332 -0.109 1.00 0.00 N ATOM 0 H ARG B 27 3.570 -12.623 -3.728 1.00 0.00 H new ATOM 0 HA ARG B 27 0.990 -12.345 -4.743 1.00 0.00 H new ATOM 0 HB2 ARG B 27 2.003 -14.195 -3.301 1.00 0.00 H new ATOM 0 HB3 ARG B 27 1.907 -13.132 -1.911 1.00 0.00 H new ATOM 0 HG2 ARG B 27 -0.609 -12.929 -2.332 1.00 0.00 H new ATOM 0 HG3 ARG B 27 -0.448 -14.147 -3.582 1.00 0.00 H new ATOM 0 HD2 ARG B 27 0.506 -15.756 -1.881 1.00 0.00 H new ATOM 0 HD3 ARG B 27 0.323 -14.539 -0.634 1.00 0.00 H new ATOM 0 HE ARG B 27 -2.230 -14.595 -1.854 1.00 0.00 H new ATOM 0 HH11 ARG B 27 -0.368 -17.412 -1.623 1.00 0.00 H new ATOM 0 HH12 ARG B 27 -1.485 -18.278 -0.563 1.00 0.00 H new ATOM 0 HH21 ARG B 27 -3.496 -15.477 0.018 1.00 0.00 H new ATOM 0 HH22 ARG B 27 -3.241 -17.192 0.358 1.00 0.00 H new ATOM 640 N ARG B 28 1.321 -10.417 -2.099 1.00 0.00 N ATOM 641 CA ARG B 28 0.665 -9.253 -1.440 1.00 0.00 C ATOM 642 C ARG B 28 0.793 -8.006 -2.319 1.00 0.00 C ATOM 643 O ARG B 28 -0.129 -7.224 -2.440 1.00 0.00 O ATOM 644 CB ARG B 28 1.413 -9.056 -0.123 1.00 0.00 C ATOM 645 CG ARG B 28 0.712 -7.970 0.698 1.00 0.00 C ATOM 646 CD ARG B 28 1.342 -7.890 2.089 1.00 0.00 C ATOM 647 NE ARG B 28 1.888 -6.507 2.182 1.00 0.00 N ATOM 648 CZ ARG B 28 3.178 -6.320 2.233 1.00 0.00 C ATOM 649 NH1 ARG B 28 3.973 -7.057 1.506 1.00 0.00 N ATOM 650 NH2 ARG B 28 3.673 -5.398 3.011 1.00 0.00 N ATOM 0 H ARG B 28 2.192 -10.727 -1.669 1.00 0.00 H new ATOM 0 HA ARG B 28 -0.399 -9.423 -1.278 1.00 0.00 H new ATOM 0 HB2 ARG B 28 1.440 -9.991 0.437 1.00 0.00 H new ATOM 0 HB3 ARG B 28 2.447 -8.771 -0.318 1.00 0.00 H new ATOM 0 HG2 ARG B 28 0.797 -7.007 0.194 1.00 0.00 H new ATOM 0 HG3 ARG B 28 -0.352 -8.193 0.782 1.00 0.00 H new ATOM 0 HD2 ARG B 28 0.604 -8.077 2.869 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.129 -8.635 2.210 1.00 0.00 H new ATOM 0 HE ARG B 28 1.254 -5.708 2.206 1.00 0.00 H new ATOM 0 HH11 ARG B 28 3.586 -7.779 0.898 1.00 0.00 H new ATOM 0 HH12 ARG B 28 4.982 -6.911 1.546 1.00 0.00 H new ATOM 0 HH21 ARG B 28 3.052 -4.823 3.580 1.00 0.00 H new ATOM 0 HH22 ARG B 28 4.682 -5.252 3.051 1.00 0.00 H new ATOM 664 N ARG B 29 1.928 -7.814 -2.935 1.00 0.00 N ATOM 665 CA ARG B 29 2.104 -6.615 -3.803 1.00 0.00 C ATOM 666 C ARG B 29 0.868 -6.421 -4.684 1.00 0.00 C ATOM 667 O ARG B 29 0.526 -5.315 -5.051 1.00 0.00 O ATOM 668 CB ARG B 29 3.333 -6.915 -4.663 1.00 0.00 C ATOM 669 CG ARG B 29 3.456 -5.855 -5.759 1.00 0.00 C ATOM 670 CD ARG B 29 4.727 -6.105 -6.572 1.00 0.00 C ATOM 671 NE ARG B 29 5.116 -4.765 -7.095 1.00 0.00 N ATOM 672 CZ ARG B 29 5.663 -4.659 -8.275 1.00 0.00 C ATOM 673 NH1 ARG B 29 6.714 -5.373 -8.574 1.00 0.00 N ATOM 674 NH2 ARG B 29 5.160 -3.838 -9.156 1.00 0.00 N ATOM 0 H ARG B 29 2.737 -8.432 -2.875 1.00 0.00 H new ATOM 0 HA ARG B 29 2.232 -5.702 -3.222 1.00 0.00 H new ATOM 0 HB2 ARG B 29 4.231 -6.921 -4.045 1.00 0.00 H new ATOM 0 HB3 ARG B 29 3.246 -7.906 -5.108 1.00 0.00 H new ATOM 0 HG2 ARG B 29 2.583 -5.888 -6.411 1.00 0.00 H new ATOM 0 HG3 ARG B 29 3.486 -4.860 -5.315 1.00 0.00 H new ATOM 0 HD2 ARG B 29 5.515 -6.531 -5.952 1.00 0.00 H new ATOM 0 HD3 ARG B 29 4.545 -6.809 -7.384 1.00 0.00 H new ATOM 0 HE ARG B 29 4.955 -3.931 -6.531 1.00 0.00 H new ATOM 0 HH11 ARG B 29 7.108 -6.014 -7.885 1.00 0.00 H new ATOM 0 HH12 ARG B 29 7.141 -5.290 -9.496 1.00 0.00 H new ATOM 0 HH21 ARG B 29 4.339 -3.279 -8.922 1.00 0.00 H new ATOM 0 HH22 ARG B 29 5.588 -3.755 -10.078 1.00 0.00 H new ATOM 688 N ILE B 30 0.193 -7.486 -5.024 1.00 0.00 N ATOM 689 CA ILE B 30 -1.019 -7.347 -5.879 1.00 0.00 C ATOM 690 C ILE B 30 -2.211 -6.894 -5.035 1.00 0.00 C ATOM 691 O ILE B 30 -2.948 -6.014 -5.419 1.00 0.00 O ATOM 692 CB ILE B 30 -1.279 -8.733 -6.461 1.00 0.00 C ATOM 693 CG1 ILE B 30 -0.076 -9.174 -7.296 1.00 0.00 C ATOM 694 CG2 ILE B 30 -2.523 -8.669 -7.349 1.00 0.00 C ATOM 695 CD1 ILE B 30 -0.218 -10.655 -7.652 1.00 0.00 C ATOM 0 H ILE B 30 0.427 -8.440 -4.749 1.00 0.00 H new ATOM 0 HA ILE B 30 -0.875 -6.604 -6.663 1.00 0.00 H new ATOM 0 HB ILE B 30 -1.435 -9.450 -5.655 1.00 0.00 H new ATOM 0 HG12 ILE B 30 -0.011 -8.575 -8.204 1.00 0.00 H new ATOM 0 HG13 ILE B 30 0.847 -9.010 -6.739 1.00 0.00 H new ATOM 0 HG21 ILE B 30 -2.720 -9.654 -7.771 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -3.379 -8.352 -6.754 1.00 0.00 H new ATOM 0 HG23 ILE B 30 -2.358 -7.955 -8.156 1.00 0.00 H new ATOM 0 HD11 ILE B 30 0.639 -10.970 -8.247 1.00 0.00 H new ATOM 0 HD12 ILE B 30 -0.262 -11.246 -6.737 1.00 0.00 H new ATOM 0 HD13 ILE B 30 -1.133 -10.805 -8.225 1.00 0.00 H new ATOM 707 N ALA B 31 -2.410 -7.480 -3.887 1.00 0.00 N ATOM 708 CA ALA B 31 -3.559 -7.050 -3.042 1.00 0.00 C ATOM 709 C ALA B 31 -3.575 -5.525 -2.972 1.00 0.00 C ATOM 710 O ALA B 31 -4.612 -4.907 -2.843 1.00 0.00 O ATOM 711 CB ALA B 31 -3.297 -7.658 -1.664 1.00 0.00 C ATOM 0 H ALA B 31 -1.835 -8.229 -3.501 1.00 0.00 H new ATOM 0 HA ALA B 31 -4.523 -7.373 -3.435 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -4.105 -7.383 -0.986 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -3.248 -8.744 -1.749 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -2.351 -7.281 -1.274 1.00 0.00 H new ATOM 717 N ARG B 32 -2.426 -4.915 -3.079 1.00 0.00 N ATOM 718 CA ARG B 32 -2.366 -3.429 -3.046 1.00 0.00 C ATOM 719 C ARG B 32 -2.976 -2.882 -4.338 1.00 0.00 C ATOM 720 O ARG B 32 -3.571 -1.822 -4.361 1.00 0.00 O ATOM 721 CB ARG B 32 -0.877 -3.097 -2.950 1.00 0.00 C ATOM 722 CG ARG B 32 -0.277 -3.829 -1.746 1.00 0.00 C ATOM 723 CD ARG B 32 1.209 -3.489 -1.621 1.00 0.00 C ATOM 724 NE ARG B 32 1.639 -4.120 -0.342 1.00 0.00 N ATOM 725 CZ ARG B 32 2.873 -4.518 -0.192 1.00 0.00 C ATOM 726 NH1 ARG B 32 3.765 -3.706 0.306 1.00 0.00 N ATOM 727 NH2 ARG B 32 3.216 -5.727 -0.542 1.00 0.00 N ATOM 0 H ARG B 32 -1.526 -5.383 -3.188 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.919 -2.991 -2.215 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -0.365 -3.396 -3.865 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.738 -2.021 -2.844 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -0.803 -3.542 -0.835 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -0.405 -4.905 -1.862 1.00 0.00 H new ATOM 0 HD2 ARG B 32 1.776 -3.880 -2.465 1.00 0.00 H new ATOM 0 HD3 ARG B 32 1.368 -2.411 -1.603 1.00 0.00 H new ATOM 0 HE ARG B 32 0.969 -4.241 0.417 1.00 0.00 H new ATOM 0 HH11 ARG B 32 3.498 -2.760 0.578 1.00 0.00 H new ATOM 0 HH12 ARG B 32 4.729 -4.017 0.423 1.00 0.00 H new ATOM 0 HH21 ARG B 32 2.520 -6.362 -0.933 1.00 0.00 H new ATOM 0 HH22 ARG B 32 4.180 -6.038 -0.425 1.00 0.00 H new ATOM 741 N TRP B 33 -2.855 -3.622 -5.408 1.00 0.00 N ATOM 742 CA TRP B 33 -3.448 -3.181 -6.701 1.00 0.00 C ATOM 743 C TRP B 33 -4.911 -2.812 -6.481 1.00 0.00 C ATOM 744 O TRP B 33 -5.505 -2.071 -7.239 1.00 0.00 O ATOM 745 CB TRP B 33 -3.350 -4.403 -7.618 1.00 0.00 C ATOM 746 CG TRP B 33 -4.051 -4.114 -8.904 1.00 0.00 C ATOM 747 CD1 TRP B 33 -3.627 -3.226 -9.821 1.00 0.00 C ATOM 748 CD2 TRP B 33 -5.283 -4.689 -9.428 1.00 0.00 C ATOM 749 NE1 TRP B 33 -4.516 -3.210 -10.879 1.00 0.00 N ATOM 750 CE2 TRP B 33 -5.555 -4.097 -10.684 1.00 0.00 C ATOM 751 CE3 TRP B 33 -6.181 -5.655 -8.943 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -6.679 -4.448 -11.432 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -7.314 -6.012 -9.693 1.00 0.00 C ATOM 754 CH2 TRP B 33 -7.562 -5.409 -10.935 1.00 0.00 C ATOM 0 H TRP B 33 -2.368 -4.518 -5.440 1.00 0.00 H new ATOM 0 HA TRP B 33 -2.941 -2.313 -7.122 1.00 0.00 H new ATOM 0 HB2 TRP B 33 -2.305 -4.647 -7.807 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -3.797 -5.271 -7.134 1.00 0.00 H new ATOM 0 HD1 TRP B 33 -2.735 -2.622 -9.743 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -4.416 -2.616 -11.702 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -5.999 -6.126 -7.988 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -6.865 -3.980 -12.388 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -7.998 -6.755 -9.311 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -8.435 -5.688 -11.506 1.00 0.00 H new ATOM 765 N GLU B 34 -5.495 -3.342 -5.445 1.00 0.00 N ATOM 766 CA GLU B 34 -6.921 -3.051 -5.151 1.00 0.00 C ATOM 767 C GLU B 34 -7.028 -2.185 -3.897 1.00 0.00 C ATOM 768 O GLU B 34 -8.004 -1.492 -3.687 1.00 0.00 O ATOM 769 CB GLU B 34 -7.539 -4.429 -4.934 1.00 0.00 C ATOM 770 CG GLU B 34 -7.333 -5.260 -6.202 1.00 0.00 C ATOM 771 CD GLU B 34 -6.967 -6.695 -5.820 1.00 0.00 C ATOM 772 OE1 GLU B 34 -6.577 -6.903 -4.683 1.00 0.00 O ATOM 773 OE2 GLU B 34 -7.084 -7.561 -6.671 1.00 0.00 O ATOM 0 H GLU B 34 -5.039 -3.971 -4.784 1.00 0.00 H new ATOM 0 HA GLU B 34 -7.424 -2.499 -5.945 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -7.075 -4.921 -4.079 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -8.602 -4.336 -4.711 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -8.241 -5.254 -6.805 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -6.543 -4.822 -6.812 1.00 0.00 H new ATOM 780 N LYS B 35 -6.020 -2.206 -3.069 1.00 0.00 N ATOM 781 CA LYS B 35 -6.048 -1.370 -1.838 1.00 0.00 C ATOM 782 C LYS B 35 -5.326 -0.047 -2.106 1.00 0.00 C ATOM 783 O LYS B 35 -5.386 0.878 -1.320 1.00 0.00 O ATOM 784 CB LYS B 35 -5.305 -2.189 -0.782 1.00 0.00 C ATOM 785 CG LYS B 35 -6.252 -3.234 -0.189 1.00 0.00 C ATOM 786 CD LYS B 35 -5.567 -3.937 0.984 1.00 0.00 C ATOM 787 CE LYS B 35 -6.216 -5.304 1.209 1.00 0.00 C ATOM 788 NZ LYS B 35 -7.520 -5.003 1.865 1.00 0.00 N ATOM 0 H LYS B 35 -5.177 -2.767 -3.193 1.00 0.00 H new ATOM 0 HA LYS B 35 -7.061 -1.128 -1.515 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -4.439 -2.679 -1.228 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -4.930 -1.534 0.005 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -7.173 -2.757 0.147 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -6.530 -3.962 -0.951 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -4.503 -4.057 0.779 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -5.651 -3.330 1.885 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -6.360 -5.833 0.267 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -5.593 -5.939 1.839 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -7.664 -5.652 2.665 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -7.516 -4.022 2.211 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -8.291 -5.124 1.177 1.00 0.00 H new ATOM 802 N ARG B 36 -4.646 0.046 -3.219 1.00 0.00 N ATOM 803 CA ARG B 36 -3.920 1.303 -3.553 1.00 0.00 C ATOM 804 C ARG B 36 -4.778 2.173 -4.475 1.00 0.00 C ATOM 805 O ARG B 36 -4.896 3.367 -4.284 1.00 0.00 O ATOM 806 CB ARG B 36 -2.649 0.848 -4.272 1.00 0.00 C ATOM 807 CG ARG B 36 -1.815 2.071 -4.659 1.00 0.00 C ATOM 808 CD ARG B 36 -0.544 1.615 -5.379 1.00 0.00 C ATOM 809 NE ARG B 36 -1.021 1.030 -6.664 1.00 0.00 N ATOM 810 CZ ARG B 36 -0.161 0.683 -7.582 1.00 0.00 C ATOM 811 NH1 ARG B 36 1.049 0.329 -7.243 1.00 0.00 N ATOM 812 NH2 ARG B 36 -0.510 0.690 -8.839 1.00 0.00 N ATOM 0 H ARG B 36 -4.563 -0.698 -3.912 1.00 0.00 H new ATOM 0 HA ARG B 36 -3.694 1.900 -2.669 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -2.069 0.189 -3.626 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -2.908 0.275 -5.162 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -2.395 2.730 -5.305 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.556 2.644 -3.769 1.00 0.00 H new ATOM 0 HD2 ARG B 36 0.133 2.451 -5.553 1.00 0.00 H new ATOM 0 HD3 ARG B 36 0.002 0.879 -4.789 1.00 0.00 H new ATOM 0 HE ARG B 36 -2.020 0.901 -6.826 1.00 0.00 H new ATOM 0 HH11 ARG B 36 1.322 0.324 -6.260 1.00 0.00 H new ATOM 0 HH12 ARG B 36 1.721 0.058 -7.961 1.00 0.00 H new ATOM 0 HH21 ARG B 36 -1.455 0.967 -9.104 1.00 0.00 H new ATOM 0 HH22 ARG B 36 0.162 0.419 -9.556 1.00 0.00 H new ATOM 826 N ILE B 37 -5.380 1.583 -5.472 1.00 0.00 N ATOM 827 CA ILE B 37 -6.231 2.380 -6.399 1.00 0.00 C ATOM 828 C ILE B 37 -7.112 3.341 -5.598 1.00 0.00 C ATOM 829 O ILE B 37 -7.183 4.517 -5.885 1.00 0.00 O ATOM 830 CB ILE B 37 -7.089 1.353 -7.138 1.00 0.00 C ATOM 831 CG1 ILE B 37 -6.212 0.557 -8.110 1.00 0.00 C ATOM 832 CG2 ILE B 37 -8.188 2.076 -7.921 1.00 0.00 C ATOM 833 CD1 ILE B 37 -7.086 -0.418 -8.902 1.00 0.00 C ATOM 0 H ILE B 37 -5.319 0.587 -5.684 1.00 0.00 H new ATOM 0 HA ILE B 37 -5.641 2.983 -7.089 1.00 0.00 H new ATOM 0 HB ILE B 37 -7.542 0.673 -6.417 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -5.696 1.235 -8.790 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -5.445 0.011 -7.561 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -8.800 1.345 -8.448 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -8.813 2.643 -7.231 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -7.734 2.756 -8.642 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -6.463 -0.985 -9.594 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -7.581 -1.104 -8.214 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -7.837 0.139 -9.462 1.00 0.00 H new ATOM 845 N ALA B 38 -7.782 2.848 -4.591 1.00 0.00 N ATOM 846 CA ALA B 38 -8.654 3.737 -3.770 1.00 0.00 C ATOM 847 C ALA B 38 -7.878 4.988 -3.349 1.00 0.00 C ATOM 848 O ALA B 38 -8.312 6.102 -3.561 1.00 0.00 O ATOM 849 CB ALA B 38 -9.032 2.903 -2.547 1.00 0.00 C ATOM 0 H ALA B 38 -7.763 1.870 -4.302 1.00 0.00 H new ATOM 0 HA ALA B 38 -9.534 4.076 -4.317 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.676 3.490 -1.891 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -9.562 2.006 -2.868 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -8.129 2.618 -2.008 1.00 0.00 H new ATOM 855 N TYR B 39 -6.730 4.809 -2.753 1.00 0.00 N ATOM 856 CA TYR B 39 -5.922 5.985 -2.318 1.00 0.00 C ATOM 857 C TYR B 39 -5.483 6.802 -3.535 1.00 0.00 C ATOM 858 O TYR B 39 -5.774 7.977 -3.647 1.00 0.00 O ATOM 859 CB TYR B 39 -4.705 5.387 -1.613 1.00 0.00 C ATOM 860 CG TYR B 39 -3.925 6.488 -0.936 1.00 0.00 C ATOM 861 CD1 TYR B 39 -4.273 6.900 0.356 1.00 0.00 C ATOM 862 CD2 TYR B 39 -2.854 7.097 -1.600 1.00 0.00 C ATOM 863 CE1 TYR B 39 -3.550 7.922 0.983 1.00 0.00 C ATOM 864 CE2 TYR B 39 -2.130 8.118 -0.974 1.00 0.00 C ATOM 865 CZ TYR B 39 -2.478 8.530 0.318 1.00 0.00 C ATOM 866 OH TYR B 39 -1.767 9.538 0.937 1.00 0.00 O ATOM 0 H TYR B 39 -6.317 3.899 -2.548 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.484 6.656 -1.668 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -5.024 4.648 -0.878 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -4.072 4.868 -2.333 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -5.099 6.430 0.869 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -2.586 6.779 -2.597 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -3.819 8.241 1.979 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -1.304 8.588 -1.487 1.00 0.00 H new ATOM 0 HH TYR B 39 -1.056 9.851 0.340 1.00 0.00 H new ATOM 876 N ALA B 40 -4.782 6.187 -4.445 1.00 0.00 N ATOM 877 CA ALA B 40 -4.317 6.922 -5.658 1.00 0.00 C ATOM 878 C ALA B 40 -5.513 7.440 -6.461 1.00 0.00 C ATOM 879 O ALA B 40 -5.398 8.374 -7.230 1.00 0.00 O ATOM 880 CB ALA B 40 -3.532 5.889 -6.467 1.00 0.00 C ATOM 0 H ALA B 40 -4.509 5.205 -4.403 1.00 0.00 H new ATOM 0 HA ALA B 40 -3.710 7.791 -5.406 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -3.154 6.352 -7.379 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -2.695 5.521 -5.873 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -4.186 5.057 -6.726 1.00 0.00 H new ATOM 886 N LEU B 41 -6.663 6.846 -6.289 1.00 0.00 N ATOM 887 CA LEU B 41 -7.863 7.310 -7.042 1.00 0.00 C ATOM 888 C LEU B 41 -8.647 8.320 -6.202 1.00 0.00 C ATOM 889 O LEU B 41 -9.211 9.266 -6.715 1.00 0.00 O ATOM 890 CB LEU B 41 -8.698 6.050 -7.282 1.00 0.00 C ATOM 891 CG LEU B 41 -9.997 6.427 -7.997 1.00 0.00 C ATOM 892 CD1 LEU B 41 -9.886 6.074 -9.481 1.00 0.00 C ATOM 893 CD2 LEU B 41 -11.163 5.656 -7.375 1.00 0.00 C ATOM 0 H LEU B 41 -6.823 6.060 -5.660 1.00 0.00 H new ATOM 0 HA LEU B 41 -7.599 7.804 -7.977 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -8.134 5.336 -7.882 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -8.921 5.562 -6.333 1.00 0.00 H new ATOM 0 HG LEU B 41 -10.171 7.498 -7.892 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -10.812 6.343 -9.989 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -9.056 6.624 -9.925 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -9.711 5.003 -9.588 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -12.089 5.924 -7.884 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -10.988 4.585 -7.480 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -11.244 5.909 -6.318 1.00 0.00 H new ATOM 905 N LYS B 42 -8.685 8.125 -4.912 1.00 0.00 N ATOM 906 CA LYS B 42 -9.429 9.073 -4.034 1.00 0.00 C ATOM 907 C LYS B 42 -8.594 10.331 -3.789 1.00 0.00 C ATOM 908 O LYS B 42 -9.119 11.400 -3.545 1.00 0.00 O ATOM 909 CB LYS B 42 -9.648 8.313 -2.726 1.00 0.00 C ATOM 910 CG LYS B 42 -10.732 7.253 -2.926 1.00 0.00 C ATOM 911 CD LYS B 42 -10.980 6.523 -1.604 1.00 0.00 C ATOM 912 CE LYS B 42 -12.078 5.474 -1.799 1.00 0.00 C ATOM 913 NZ LYS B 42 -12.385 4.984 -0.425 1.00 0.00 N ATOM 0 H LYS B 42 -8.233 7.350 -4.428 1.00 0.00 H new ATOM 0 HA LYS B 42 -10.370 9.397 -4.479 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -8.718 7.842 -2.407 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -9.942 9.004 -1.936 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -11.653 7.720 -3.274 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -10.425 6.543 -3.694 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -10.062 6.045 -1.262 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -11.275 7.235 -0.833 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -12.960 5.907 -2.271 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -11.739 4.662 -2.442 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -13.130 4.260 -0.473 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -11.528 4.571 -0.004 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -12.711 5.778 0.162 1.00 0.00 H new ATOM 927 N ASN B 43 -7.297 10.211 -3.852 1.00 0.00 N ATOM 928 CA ASN B 43 -6.425 11.398 -3.622 1.00 0.00 C ATOM 929 C ASN B 43 -5.845 11.892 -4.950 1.00 0.00 C ATOM 930 O ASN B 43 -5.267 11.137 -5.706 1.00 0.00 O ATOM 931 CB ASN B 43 -5.311 10.897 -2.702 1.00 0.00 C ATOM 932 CG ASN B 43 -5.889 10.605 -1.316 1.00 0.00 C ATOM 933 OD1 ASN B 43 -6.653 11.387 -0.786 1.00 0.00 O ATOM 934 ND2 ASN B 43 -5.552 9.504 -0.702 1.00 0.00 N ATOM 0 H ASN B 43 -6.802 9.342 -4.053 1.00 0.00 H new ATOM 0 HA ASN B 43 -6.970 12.234 -3.184 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.859 9.996 -3.117 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.521 11.645 -2.629 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -5.930 9.300 0.223 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -4.911 8.848 -1.147 1.00 0.00 H new