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 -37:sc= 0.183 USER MOD Single : B 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 39 TYR OH : rot 180:sc= 0 USER MOD Single : B 42 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.0649) USER MOD Single : B 43 ASN : amide:sc=-0.00865 K(o=-0.0086,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 5.981 -14.089 -0.805 1.00 0.00 N ATOM 570 CA SER B 24 5.327 -12.948 -0.101 1.00 0.00 C ATOM 571 C SER B 24 5.671 -11.628 -0.795 1.00 0.00 C ATOM 572 O SER B 24 5.008 -10.627 -0.607 1.00 0.00 O ATOM 573 CB SER B 24 5.905 -12.976 1.315 1.00 0.00 C ATOM 574 OG SER B 24 7.313 -12.803 1.256 1.00 0.00 O ATOM 0 HA SER B 24 4.240 -13.031 -0.101 1.00 0.00 H new ATOM 0 HB2 SER B 24 5.456 -12.187 1.918 1.00 0.00 H new ATOM 0 HB3 SER B 24 5.664 -13.923 1.799 1.00 0.00 H new ATOM 0 HG SER B 24 7.666 -13.264 0.466 1.00 0.00 H new ATOM 580 N ARG B 25 6.699 -11.614 -1.597 1.00 0.00 N ATOM 581 CA ARG B 25 7.077 -10.355 -2.299 1.00 0.00 C ATOM 582 C ARG B 25 6.284 -10.221 -3.601 1.00 0.00 C ATOM 583 O ARG B 25 6.116 -9.140 -4.130 1.00 0.00 O ATOM 584 CB ARG B 25 8.572 -10.492 -2.592 1.00 0.00 C ATOM 585 CG ARG B 25 9.052 -9.268 -3.373 1.00 0.00 C ATOM 586 CD ARG B 25 10.440 -9.545 -3.957 1.00 0.00 C ATOM 587 NE ARG B 25 11.307 -9.813 -2.776 1.00 0.00 N ATOM 588 CZ ARG B 25 12.556 -10.151 -2.947 1.00 0.00 C ATOM 589 NH1 ARG B 25 13.157 -9.880 -4.073 1.00 0.00 N ATOM 590 NH2 ARG B 25 13.205 -10.759 -1.991 1.00 0.00 N ATOM 0 H ARG B 25 7.293 -12.419 -1.797 1.00 0.00 H new ATOM 0 HA ARG B 25 6.862 -9.469 -1.701 1.00 0.00 H new ATOM 0 HB2 ARG B 25 9.129 -10.584 -1.660 1.00 0.00 H new ATOM 0 HB3 ARG B 25 8.759 -11.400 -3.166 1.00 0.00 H new ATOM 0 HG2 ARG B 25 8.349 -9.036 -4.173 1.00 0.00 H new ATOM 0 HG3 ARG B 25 9.089 -8.397 -2.718 1.00 0.00 H new ATOM 0 HD2 ARG B 25 10.420 -10.399 -4.634 1.00 0.00 H new ATOM 0 HD3 ARG B 25 10.805 -8.692 -4.530 1.00 0.00 H new ATOM 0 HE ARG B 25 10.925 -9.732 -1.834 1.00 0.00 H new ATOM 0 HH11 ARG B 25 12.651 -9.404 -4.820 1.00 0.00 H new ATOM 0 HH12 ARG B 25 14.133 -10.144 -4.207 1.00 0.00 H new ATOM 0 HH21 ARG B 25 12.736 -10.970 -1.110 1.00 0.00 H new ATOM 0 HH22 ARG B 25 14.181 -11.023 -2.125 1.00 0.00 H new ATOM 604 N ASP B 26 5.794 -11.313 -4.121 1.00 0.00 N ATOM 605 CA ASP B 26 5.011 -11.250 -5.388 1.00 0.00 C ATOM 606 C ASP B 26 3.521 -11.442 -5.095 1.00 0.00 C ATOM 607 O ASP B 26 2.684 -10.698 -5.567 1.00 0.00 O ATOM 608 CB ASP B 26 5.543 -12.401 -6.241 1.00 0.00 C ATOM 609 CG ASP B 26 5.004 -12.269 -7.667 1.00 0.00 C ATOM 610 OD1 ASP B 26 4.040 -11.545 -7.851 1.00 0.00 O ATOM 611 OD2 ASP B 26 5.565 -12.897 -8.551 1.00 0.00 O ATOM 0 H ASP B 26 5.902 -12.246 -3.723 1.00 0.00 H new ATOM 0 HA ASP B 26 5.115 -10.289 -5.892 1.00 0.00 H new ATOM 0 HB2 ASP B 26 6.633 -12.388 -6.250 1.00 0.00 H new ATOM 0 HB3 ASP B 26 5.239 -13.356 -5.813 1.00 0.00 H new ATOM 616 N ARG B 27 3.183 -12.432 -4.316 1.00 0.00 N ATOM 617 CA ARG B 27 1.748 -12.670 -3.990 1.00 0.00 C ATOM 618 C ARG B 27 1.168 -11.459 -3.255 1.00 0.00 C ATOM 619 O ARG B 27 0.045 -11.058 -3.489 1.00 0.00 O ATOM 620 CB ARG B 27 1.748 -13.901 -3.083 1.00 0.00 C ATOM 621 CG ARG B 27 0.316 -14.210 -2.641 1.00 0.00 C ATOM 622 CD ARG B 27 -0.378 -15.051 -3.714 1.00 0.00 C ATOM 623 NE ARG B 27 -0.874 -14.062 -4.712 1.00 0.00 N ATOM 624 CZ ARG B 27 -1.164 -14.448 -5.925 1.00 0.00 C ATOM 625 NH1 ARG B 27 -0.402 -14.090 -6.922 1.00 0.00 N ATOM 626 NH2 ARG B 27 -2.215 -15.190 -6.140 1.00 0.00 N ATOM 0 H ARG B 27 3.839 -13.087 -3.891 1.00 0.00 H new ATOM 0 HA ARG B 27 1.139 -12.822 -4.881 1.00 0.00 H new ATOM 0 HB2 ARG B 27 2.169 -14.756 -3.612 1.00 0.00 H new ATOM 0 HB3 ARG B 27 2.379 -13.724 -2.212 1.00 0.00 H new ATOM 0 HG2 ARG B 27 0.325 -14.747 -1.692 1.00 0.00 H new ATOM 0 HG3 ARG B 27 -0.234 -13.283 -2.478 1.00 0.00 H new ATOM 0 HD2 ARG B 27 0.314 -15.760 -4.170 1.00 0.00 H new ATOM 0 HD3 ARG B 27 -1.198 -15.632 -3.292 1.00 0.00 H new ATOM 0 HE ARG B 27 -0.987 -13.083 -4.447 1.00 0.00 H new ATOM 0 HH11 ARG B 27 0.419 -13.509 -6.753 1.00 0.00 H new ATOM 0 HH12 ARG B 27 -0.628 -14.391 -7.870 1.00 0.00 H new ATOM 0 HH21 ARG B 27 -2.811 -15.469 -5.360 1.00 0.00 H new ATOM 0 HH22 ARG B 27 -2.441 -15.491 -7.088 1.00 0.00 H new ATOM 640 N ARG B 28 1.926 -10.872 -2.370 1.00 0.00 N ATOM 641 CA ARG B 28 1.420 -9.685 -1.623 1.00 0.00 C ATOM 642 C ARG B 28 1.529 -8.431 -2.493 1.00 0.00 C ATOM 643 O ARG B 28 0.783 -7.486 -2.335 1.00 0.00 O ATOM 644 CB ARG B 28 2.333 -9.564 -0.402 1.00 0.00 C ATOM 645 CG ARG B 28 1.839 -8.425 0.493 1.00 0.00 C ATOM 646 CD ARG B 28 0.899 -8.985 1.562 1.00 0.00 C ATOM 647 NE ARG B 28 0.522 -7.806 2.393 1.00 0.00 N ATOM 648 CZ ARG B 28 -0.736 -7.518 2.585 1.00 0.00 C ATOM 649 NH1 ARG B 28 -1.579 -7.586 1.592 1.00 0.00 N ATOM 650 NH2 ARG B 28 -1.150 -7.162 3.770 1.00 0.00 N ATOM 0 H ARG B 28 2.874 -11.163 -2.132 1.00 0.00 H new ATOM 0 HA ARG B 28 0.373 -9.792 -1.341 1.00 0.00 H new ATOM 0 HB2 ARG B 28 2.340 -10.501 0.154 1.00 0.00 H new ATOM 0 HB3 ARG B 28 3.358 -9.373 -0.719 1.00 0.00 H new ATOM 0 HG2 ARG B 28 2.686 -7.925 0.964 1.00 0.00 H new ATOM 0 HG3 ARG B 28 1.320 -7.677 -0.106 1.00 0.00 H new ATOM 0 HD2 ARG B 28 0.021 -9.449 1.113 1.00 0.00 H new ATOM 0 HD3 ARG B 28 1.393 -9.750 2.161 1.00 0.00 H new ATOM 0 HE ARG B 28 1.248 -7.224 2.812 1.00 0.00 H new ATOM 0 HH11 ARG B 28 -1.255 -7.864 0.666 1.00 0.00 H new ATOM 0 HH12 ARG B 28 -2.563 -7.361 1.742 1.00 0.00 H new ATOM 0 HH21 ARG B 28 -0.490 -7.109 4.546 1.00 0.00 H new ATOM 0 HH22 ARG B 28 -2.133 -6.937 3.920 1.00 0.00 H new ATOM 664 N ARG B 29 2.461 -8.415 -3.405 1.00 0.00 N ATOM 665 CA ARG B 29 2.629 -7.221 -4.281 1.00 0.00 C ATOM 666 C ARG B 29 1.424 -7.060 -5.210 1.00 0.00 C ATOM 667 O ARG B 29 1.033 -5.958 -5.543 1.00 0.00 O ATOM 668 CB ARG B 29 3.894 -7.499 -5.090 1.00 0.00 C ATOM 669 CG ARG B 29 4.133 -6.349 -6.072 1.00 0.00 C ATOM 670 CD ARG B 29 4.502 -5.084 -5.295 1.00 0.00 C ATOM 671 NE ARG B 29 4.285 -3.968 -6.258 1.00 0.00 N ATOM 672 CZ ARG B 29 4.494 -2.735 -5.886 1.00 0.00 C ATOM 673 NH1 ARG B 29 5.632 -2.402 -5.342 1.00 0.00 N ATOM 674 NH2 ARG B 29 3.563 -1.835 -6.056 1.00 0.00 N ATOM 0 H ARG B 29 3.114 -9.178 -3.582 1.00 0.00 H new ATOM 0 HA ARG B 29 2.705 -6.299 -3.704 1.00 0.00 H new ATOM 0 HB2 ARG B 29 4.749 -7.606 -4.423 1.00 0.00 H new ATOM 0 HB3 ARG B 29 3.793 -8.439 -5.632 1.00 0.00 H new ATOM 0 HG2 ARG B 29 4.933 -6.609 -6.766 1.00 0.00 H new ATOM 0 HG3 ARG B 29 3.238 -6.174 -6.669 1.00 0.00 H new ATOM 0 HD2 ARG B 29 3.878 -4.968 -4.409 1.00 0.00 H new ATOM 0 HD3 ARG B 29 5.537 -5.117 -4.954 1.00 0.00 H new ATOM 0 HE ARG B 29 3.973 -4.168 -7.208 1.00 0.00 H new ATOM 0 HH11 ARG B 29 6.358 -3.106 -5.208 1.00 0.00 H new ATOM 0 HH12 ARG B 29 5.796 -1.438 -5.051 1.00 0.00 H new ATOM 0 HH21 ARG B 29 2.673 -2.096 -6.480 1.00 0.00 H new ATOM 0 HH22 ARG B 29 3.726 -0.871 -5.765 1.00 0.00 H new ATOM 688 N ILE B 30 0.832 -8.142 -5.641 1.00 0.00 N ATOM 689 CA ILE B 30 -0.342 -8.020 -6.553 1.00 0.00 C ATOM 690 C ILE B 30 -1.630 -7.828 -5.754 1.00 0.00 C ATOM 691 O ILE B 30 -2.413 -6.948 -6.038 1.00 0.00 O ATOM 692 CB ILE B 30 -0.396 -9.322 -7.341 1.00 0.00 C ATOM 693 CG1 ILE B 30 0.943 -9.553 -8.045 1.00 0.00 C ATOM 694 CG2 ILE B 30 -1.512 -9.212 -8.380 1.00 0.00 C ATOM 695 CD1 ILE B 30 0.985 -10.975 -8.608 1.00 0.00 C ATOM 0 H ILE B 30 1.107 -9.095 -5.404 1.00 0.00 H new ATOM 0 HA ILE B 30 -0.245 -7.156 -7.210 1.00 0.00 H new ATOM 0 HB ILE B 30 -0.591 -10.159 -6.670 1.00 0.00 H new ATOM 0 HG12 ILE B 30 1.073 -8.828 -8.849 1.00 0.00 H new ATOM 0 HG13 ILE B 30 1.765 -9.403 -7.345 1.00 0.00 H new ATOM 0 HG21 ILE B 30 -1.566 -10.136 -8.955 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -2.463 -9.042 -7.876 1.00 0.00 H new ATOM 0 HG23 ILE B 30 -1.303 -8.379 -9.051 1.00 0.00 H new ATOM 0 HD11 ILE B 30 1.939 -11.140 -9.110 1.00 0.00 H new ATOM 0 HD12 ILE B 30 0.874 -11.692 -7.794 1.00 0.00 H new ATOM 0 HD13 ILE B 30 0.172 -11.108 -9.322 1.00 0.00 H new ATOM 707 N ALA B 31 -1.868 -8.631 -4.756 1.00 0.00 N ATOM 708 CA ALA B 31 -3.117 -8.439 -3.967 1.00 0.00 C ATOM 709 C ALA B 31 -3.233 -6.959 -3.616 1.00 0.00 C ATOM 710 O ALA B 31 -4.312 -6.427 -3.445 1.00 0.00 O ATOM 711 CB ALA B 31 -2.944 -9.292 -2.709 1.00 0.00 C ATOM 0 H ALA B 31 -1.266 -9.398 -4.456 1.00 0.00 H new ATOM 0 HA ALA B 31 -4.019 -8.731 -4.505 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -3.830 -9.197 -2.081 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -2.810 -10.336 -2.993 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -2.069 -8.951 -2.156 1.00 0.00 H new ATOM 717 N ARG B 32 -2.118 -6.287 -3.546 1.00 0.00 N ATOM 718 CA ARG B 32 -2.134 -4.832 -3.249 1.00 0.00 C ATOM 719 C ARG B 32 -2.352 -4.074 -4.560 1.00 0.00 C ATOM 720 O ARG B 32 -2.945 -3.014 -4.594 1.00 0.00 O ATOM 721 CB ARG B 32 -0.754 -4.526 -2.665 1.00 0.00 C ATOM 722 CG ARG B 32 -0.631 -5.176 -1.284 1.00 0.00 C ATOM 723 CD ARG B 32 0.691 -4.757 -0.640 1.00 0.00 C ATOM 724 NE ARG B 32 1.742 -5.434 -1.451 1.00 0.00 N ATOM 725 CZ ARG B 32 3.002 -5.267 -1.158 1.00 0.00 C ATOM 726 NH1 ARG B 32 3.462 -4.071 -0.912 1.00 0.00 N ATOM 727 NH2 ARG B 32 3.803 -6.297 -1.110 1.00 0.00 N ATOM 0 H ARG B 32 -1.190 -6.689 -3.683 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.924 -4.541 -2.557 1.00 0.00 H new ATOM 0 HB2 ARG B 32 0.025 -4.903 -3.327 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.611 -3.448 -2.586 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -1.467 -4.875 -0.653 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -0.675 -6.261 -1.376 1.00 0.00 H new ATOM 0 HD2 ARG B 32 0.814 -3.674 -0.658 1.00 0.00 H new ATOM 0 HD3 ARG B 32 0.737 -5.066 0.404 1.00 0.00 H new ATOM 0 HE ARG B 32 1.476 -6.029 -2.236 1.00 0.00 H new ATOM 0 HH11 ARG B 32 2.836 -3.266 -0.949 1.00 0.00 H new ATOM 0 HH12 ARG B 32 4.447 -3.941 -0.683 1.00 0.00 H new ATOM 0 HH21 ARG B 32 3.443 -7.232 -1.302 1.00 0.00 H new ATOM 0 HH22 ARG B 32 4.788 -6.167 -0.881 1.00 0.00 H new ATOM 741 N TRP B 33 -1.890 -4.637 -5.645 1.00 0.00 N ATOM 742 CA TRP B 33 -2.079 -3.989 -6.973 1.00 0.00 C ATOM 743 C TRP B 33 -3.566 -3.718 -7.202 1.00 0.00 C ATOM 744 O TRP B 33 -3.943 -2.941 -8.054 1.00 0.00 O ATOM 745 CB TRP B 33 -1.565 -5.020 -7.986 1.00 0.00 C ATOM 746 CG TRP B 33 -1.874 -4.566 -9.374 1.00 0.00 C ATOM 747 CD1 TRP B 33 -1.267 -3.539 -9.993 1.00 0.00 C ATOM 748 CD2 TRP B 33 -2.842 -5.102 -10.323 1.00 0.00 C ATOM 749 NE1 TRP B 33 -1.797 -3.397 -11.263 1.00 0.00 N ATOM 750 CE2 TRP B 33 -2.773 -4.340 -11.514 1.00 0.00 C ATOM 751 CE3 TRP B 33 -3.765 -6.161 -10.270 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -3.589 -4.617 -12.611 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -4.588 -6.443 -11.372 1.00 0.00 C ATOM 754 CH2 TRP B 33 -4.501 -5.673 -12.540 1.00 0.00 C ATOM 0 H TRP B 33 -1.387 -5.524 -5.667 1.00 0.00 H new ATOM 0 HA TRP B 33 -1.556 -3.036 -7.056 1.00 0.00 H new ATOM 0 HB2 TRP B 33 -0.490 -5.153 -7.869 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -2.029 -5.989 -7.799 1.00 0.00 H new ATOM 0 HD1 TRP B 33 -0.489 -2.923 -9.567 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -1.503 -2.684 -11.931 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -3.842 -6.762 -9.376 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -3.516 -4.020 -13.508 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -5.293 -7.259 -11.319 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -5.138 -5.896 -13.383 1.00 0.00 H new ATOM 765 N GLU B 34 -4.410 -4.367 -6.450 1.00 0.00 N ATOM 766 CA GLU B 34 -5.873 -4.166 -6.620 1.00 0.00 C ATOM 767 C GLU B 34 -6.470 -3.505 -5.376 1.00 0.00 C ATOM 768 O GLU B 34 -7.462 -2.807 -5.448 1.00 0.00 O ATOM 769 CB GLU B 34 -6.416 -5.578 -6.816 1.00 0.00 C ATOM 770 CG GLU B 34 -5.781 -6.170 -8.075 1.00 0.00 C ATOM 771 CD GLU B 34 -5.501 -7.659 -7.856 1.00 0.00 C ATOM 772 OE1 GLU B 34 -5.640 -8.108 -6.731 1.00 0.00 O ATOM 773 OE2 GLU B 34 -5.153 -8.324 -8.818 1.00 0.00 O ATOM 0 H GLU B 34 -4.147 -5.031 -5.722 1.00 0.00 H new ATOM 0 HA GLU B 34 -6.121 -3.510 -7.454 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -6.186 -6.197 -5.949 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -7.501 -5.557 -6.913 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -6.447 -6.036 -8.928 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -4.854 -5.646 -8.308 1.00 0.00 H new ATOM 780 N LYS B 35 -5.867 -3.704 -4.236 1.00 0.00 N ATOM 781 CA LYS B 35 -6.396 -3.068 -2.997 1.00 0.00 C ATOM 782 C LYS B 35 -5.653 -1.757 -2.735 1.00 0.00 C ATOM 783 O LYS B 35 -5.995 -1.003 -1.845 1.00 0.00 O ATOM 784 CB LYS B 35 -6.122 -4.076 -1.879 1.00 0.00 C ATOM 785 CG LYS B 35 -6.608 -3.503 -0.546 1.00 0.00 C ATOM 786 CD LYS B 35 -6.272 -4.479 0.584 1.00 0.00 C ATOM 787 CE LYS B 35 -6.694 -3.874 1.924 1.00 0.00 C ATOM 788 NZ LYS B 35 -6.343 -4.909 2.938 1.00 0.00 N ATOM 0 H LYS B 35 -5.033 -4.278 -4.109 1.00 0.00 H new ATOM 0 HA LYS B 35 -7.457 -2.830 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -6.631 -5.017 -2.090 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -5.056 -4.295 -1.826 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -6.136 -2.538 -0.359 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -7.684 -3.330 -0.583 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -6.785 -5.428 0.424 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -5.203 -4.691 0.589 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -6.171 -2.938 2.117 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -7.761 -3.652 1.939 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -6.602 -4.568 3.886 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -6.861 -5.787 2.732 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -5.320 -5.095 2.905 1.00 0.00 H new ATOM 802 N ARG B 36 -4.639 -1.478 -3.509 1.00 0.00 N ATOM 803 CA ARG B 36 -3.875 -0.215 -3.312 1.00 0.00 C ATOM 804 C ARG B 36 -4.232 0.789 -4.407 1.00 0.00 C ATOM 805 O ARG B 36 -4.362 1.971 -4.155 1.00 0.00 O ATOM 806 CB ARG B 36 -2.402 -0.624 -3.402 1.00 0.00 C ATOM 807 CG ARG B 36 -2.082 -1.647 -2.303 1.00 0.00 C ATOM 808 CD ARG B 36 -2.784 -1.254 -1.001 1.00 0.00 C ATOM 809 NE ARG B 36 -2.271 -2.213 0.018 1.00 0.00 N ATOM 810 CZ ARG B 36 -2.640 -2.099 1.264 1.00 0.00 C ATOM 811 NH1 ARG B 36 -3.878 -1.807 1.555 1.00 0.00 N ATOM 812 NH2 ARG B 36 -1.771 -2.281 2.221 1.00 0.00 N ATOM 0 H ARG B 36 -4.307 -2.071 -4.269 1.00 0.00 H new ATOM 0 HA ARG B 36 -4.101 0.265 -2.360 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -2.192 -1.051 -4.383 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -1.764 0.253 -3.293 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -2.405 -2.640 -2.614 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.005 -1.697 -2.144 1.00 0.00 H new ATOM 0 HD2 ARG B 36 -2.556 -0.225 -0.725 1.00 0.00 H new ATOM 0 HD3 ARG B 36 -3.867 -1.325 -1.100 1.00 0.00 H new ATOM 0 HE ARG B 36 -1.632 -2.958 -0.259 1.00 0.00 H new ATOM 0 HH11 ARG B 36 -4.558 -1.668 0.808 1.00 0.00 H new ATOM 0 HH12 ARG B 36 -4.165 -1.718 2.530 1.00 0.00 H new ATOM 0 HH21 ARG B 36 -0.804 -2.512 1.994 1.00 0.00 H new ATOM 0 HH22 ARG B 36 -2.059 -2.192 3.195 1.00 0.00 H new ATOM 826 N ILE B 37 -4.407 0.333 -5.619 1.00 0.00 N ATOM 827 CA ILE B 37 -4.773 1.276 -6.713 1.00 0.00 C ATOM 828 C ILE B 37 -5.873 2.210 -6.213 1.00 0.00 C ATOM 829 O ILE B 37 -5.965 3.355 -6.608 1.00 0.00 O ATOM 830 CB ILE B 37 -5.292 0.392 -7.848 1.00 0.00 C ATOM 831 CG1 ILE B 37 -4.111 -0.266 -8.562 1.00 0.00 C ATOM 832 CG2 ILE B 37 -6.076 1.249 -8.845 1.00 0.00 C ATOM 833 CD1 ILE B 37 -4.626 -1.121 -9.724 1.00 0.00 C ATOM 0 H ILE B 37 -4.313 -0.644 -5.896 1.00 0.00 H new ATOM 0 HA ILE B 37 -3.936 1.892 -7.042 1.00 0.00 H new ATOM 0 HB ILE B 37 -5.945 -0.379 -7.438 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -3.427 0.497 -8.934 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -3.549 -0.885 -7.863 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -6.446 0.619 -9.654 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -6.918 1.719 -8.337 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -5.423 2.020 -9.255 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -3.783 -1.590 -10.232 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -5.293 -1.893 -9.340 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -5.169 -0.490 -10.428 1.00 0.00 H new ATOM 845 N ALA B 38 -6.702 1.720 -5.333 1.00 0.00 N ATOM 846 CA ALA B 38 -7.799 2.565 -4.783 1.00 0.00 C ATOM 847 C ALA B 38 -7.222 3.855 -4.190 1.00 0.00 C ATOM 848 O ALA B 38 -7.638 4.944 -4.531 1.00 0.00 O ATOM 849 CB ALA B 38 -8.442 1.709 -3.689 1.00 0.00 C ATOM 0 H ALA B 38 -6.667 0.767 -4.970 1.00 0.00 H new ATOM 0 HA ALA B 38 -8.520 2.861 -5.545 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.263 2.260 -3.231 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -8.824 0.786 -4.126 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -7.698 1.470 -2.930 1.00 0.00 H new ATOM 855 N TYR B 39 -6.265 3.742 -3.307 1.00 0.00 N ATOM 856 CA TYR B 39 -5.664 4.965 -2.699 1.00 0.00 C ATOM 857 C TYR B 39 -5.106 5.878 -3.794 1.00 0.00 C ATOM 858 O TYR B 39 -5.550 6.995 -3.972 1.00 0.00 O ATOM 859 CB TYR B 39 -4.532 4.456 -1.803 1.00 0.00 C ATOM 860 CG TYR B 39 -4.027 5.589 -0.941 1.00 0.00 C ATOM 861 CD1 TYR B 39 -2.990 6.413 -1.400 1.00 0.00 C ATOM 862 CD2 TYR B 39 -4.595 5.817 0.318 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.524 7.463 -0.601 1.00 0.00 C ATOM 864 CE2 TYR B 39 -4.129 6.868 1.117 1.00 0.00 C ATOM 865 CZ TYR B 39 -3.093 7.691 0.658 1.00 0.00 C ATOM 866 OH TYR B 39 -2.634 8.726 1.446 1.00 0.00 O ATOM 0 H TYR B 39 -5.874 2.858 -2.981 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.396 5.545 -2.138 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.889 3.639 -1.176 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.721 4.059 -2.413 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.551 6.237 -2.371 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -5.393 5.182 0.673 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.725 8.098 -0.955 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -4.569 7.044 2.088 1.00 0.00 H new ATOM 0 HH TYR B 39 -3.137 8.745 2.287 1.00 0.00 H new ATOM 876 N ALA B 40 -4.135 5.410 -4.531 1.00 0.00 N ATOM 877 CA ALA B 40 -3.547 6.248 -5.615 1.00 0.00 C ATOM 878 C ALA B 40 -4.633 6.665 -6.610 1.00 0.00 C ATOM 879 O ALA B 40 -4.494 7.639 -7.323 1.00 0.00 O ATOM 880 CB ALA B 40 -2.515 5.348 -6.292 1.00 0.00 C ATOM 0 H ALA B 40 -3.723 4.482 -4.429 1.00 0.00 H new ATOM 0 HA ALA B 40 -3.100 7.166 -5.233 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -2.035 5.893 -7.105 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -1.763 5.045 -5.564 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -3.010 4.463 -6.691 1.00 0.00 H new ATOM 886 N LEU B 41 -5.714 5.936 -6.663 1.00 0.00 N ATOM 887 CA LEU B 41 -6.808 6.294 -7.611 1.00 0.00 C ATOM 888 C LEU B 41 -7.829 7.197 -6.918 1.00 0.00 C ATOM 889 O LEU B 41 -8.538 7.953 -7.552 1.00 0.00 O ATOM 890 CB LEU B 41 -7.449 4.960 -7.998 1.00 0.00 C ATOM 891 CG LEU B 41 -8.518 5.198 -9.066 1.00 0.00 C ATOM 892 CD1 LEU B 41 -8.713 3.922 -9.886 1.00 0.00 C ATOM 893 CD2 LEU B 41 -9.838 5.578 -8.391 1.00 0.00 C ATOM 0 H LEU B 41 -5.887 5.109 -6.092 1.00 0.00 H new ATOM 0 HA LEU B 41 -6.440 6.837 -8.482 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -6.689 4.275 -8.375 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -7.894 4.490 -7.121 1.00 0.00 H new ATOM 0 HG LEU B 41 -8.200 6.007 -9.724 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -9.475 4.091 -10.647 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -7.773 3.652 -10.367 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -9.030 3.112 -9.229 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -10.600 5.748 -9.152 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -10.156 4.769 -7.733 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -9.699 6.488 -7.807 1.00 0.00 H new ATOM 905 N LYS B 42 -7.910 7.125 -5.618 1.00 0.00 N ATOM 906 CA LYS B 42 -8.884 7.979 -4.880 1.00 0.00 C ATOM 907 C LYS B 42 -8.205 9.268 -4.409 1.00 0.00 C ATOM 908 O LYS B 42 -8.851 10.190 -3.951 1.00 0.00 O ATOM 909 CB LYS B 42 -9.323 7.134 -3.686 1.00 0.00 C ATOM 910 CG LYS B 42 -10.321 7.925 -2.839 1.00 0.00 C ATOM 911 CD LYS B 42 -10.541 7.206 -1.507 1.00 0.00 C ATOM 912 CE LYS B 42 -11.614 7.940 -0.700 1.00 0.00 C ATOM 913 NZ LYS B 42 -12.908 7.428 -1.233 1.00 0.00 N ATOM 0 H LYS B 42 -7.343 6.511 -5.034 1.00 0.00 H new ATOM 0 HA LYS B 42 -9.729 8.276 -5.501 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -9.779 6.206 -4.032 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -8.457 6.859 -3.084 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -9.946 8.933 -2.663 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -11.267 8.025 -3.371 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -10.847 6.175 -1.685 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -9.609 7.169 -0.943 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -11.516 7.735 0.366 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -11.534 9.020 -0.826 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -13.583 8.215 -1.321 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -12.753 6.999 -2.167 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -13.293 6.713 -0.583 1.00 0.00 H new ATOM 927 N ASN B 43 -6.906 9.339 -4.518 1.00 0.00 N ATOM 928 CA ASN B 43 -6.186 10.568 -4.077 1.00 0.00 C ATOM 929 C ASN B 43 -5.282 11.082 -5.199 1.00 0.00 C ATOM 930 O ASN B 43 -4.378 10.401 -5.643 1.00 0.00 O ATOM 931 CB ASN B 43 -5.352 10.128 -2.873 1.00 0.00 C ATOM 932 CG ASN B 43 -6.265 9.931 -1.662 1.00 0.00 C ATOM 933 OD1 ASN B 43 -7.253 10.624 -1.512 1.00 0.00 O ATOM 934 ND2 ASN B 43 -5.976 9.009 -0.785 1.00 0.00 N ATOM 0 H ASN B 43 -6.312 8.599 -4.893 1.00 0.00 H new ATOM 0 HA ASN B 43 -6.869 11.379 -3.824 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.827 9.200 -3.101 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.592 10.877 -2.651 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -6.579 8.870 0.026 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -5.147 8.428 -0.911 1.00 0.00 H new