USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=2 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 26:sc= 0.252 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+ 180:sc= 0 (180deg=0) USER MOD Single : B 43 ASN : amide:sc= 0.00357 K(o=0.0036,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 8.995 -13.066 1.161 1.00 0.00 N ATOM 570 CA SER B 24 7.540 -12.826 1.377 1.00 0.00 C ATOM 571 C SER B 24 7.190 -11.372 1.050 1.00 0.00 C ATOM 572 O SER B 24 6.186 -11.090 0.425 1.00 0.00 O ATOM 573 CB SER B 24 7.306 -13.114 2.860 1.00 0.00 C ATOM 574 OG SER B 24 7.752 -14.428 3.163 1.00 0.00 O ATOM 0 HA SER B 24 6.919 -13.453 0.738 1.00 0.00 H new ATOM 0 HB2 SER B 24 7.840 -12.387 3.471 1.00 0.00 H new ATOM 0 HB3 SER B 24 6.247 -13.014 3.098 1.00 0.00 H new ATOM 0 HG SER B 24 8.447 -14.693 2.525 1.00 0.00 H new ATOM 580 N ARG B 25 8.008 -10.445 1.468 1.00 0.00 N ATOM 581 CA ARG B 25 7.719 -9.010 1.181 1.00 0.00 C ATOM 582 C ARG B 25 7.578 -8.793 -0.328 1.00 0.00 C ATOM 583 O ARG B 25 6.685 -8.107 -0.785 1.00 0.00 O ATOM 584 CB ARG B 25 8.927 -8.245 1.723 1.00 0.00 C ATOM 585 CG ARG B 25 8.649 -6.742 1.658 1.00 0.00 C ATOM 586 CD ARG B 25 9.835 -5.977 2.249 1.00 0.00 C ATOM 587 NE ARG B 25 9.387 -4.557 2.298 1.00 0.00 N ATOM 588 CZ ARG B 25 10.266 -3.597 2.399 1.00 0.00 C ATOM 589 NH1 ARG B 25 11.193 -3.656 3.315 1.00 0.00 N ATOM 590 NH2 ARG B 25 10.217 -2.579 1.584 1.00 0.00 N ATOM 0 H ARG B 25 8.864 -10.618 1.996 1.00 0.00 H new ATOM 0 HA ARG B 25 6.788 -8.676 1.639 1.00 0.00 H new ATOM 0 HB2 ARG B 25 9.129 -8.544 2.751 1.00 0.00 H new ATOM 0 HB3 ARG B 25 9.816 -8.487 1.140 1.00 0.00 H new ATOM 0 HG2 ARG B 25 8.484 -6.436 0.625 1.00 0.00 H new ATOM 0 HG3 ARG B 25 7.739 -6.506 2.209 1.00 0.00 H new ATOM 0 HD2 ARG B 25 10.088 -6.346 3.243 1.00 0.00 H new ATOM 0 HD3 ARG B 25 10.726 -6.089 1.631 1.00 0.00 H new ATOM 0 HE ARG B 25 8.393 -4.335 2.253 1.00 0.00 H new ATOM 0 HH11 ARG B 25 11.231 -4.452 3.952 1.00 0.00 H new ATOM 0 HH12 ARG B 25 11.880 -2.906 3.394 1.00 0.00 H new ATOM 0 HH21 ARG B 25 9.492 -2.533 0.868 1.00 0.00 H new ATOM 0 HH22 ARG B 25 10.904 -1.829 1.663 1.00 0.00 H new ATOM 604 N ASP B 26 8.454 -9.371 -1.104 1.00 0.00 N ATOM 605 CA ASP B 26 8.370 -9.195 -2.582 1.00 0.00 C ATOM 606 C ASP B 26 6.990 -9.621 -3.088 1.00 0.00 C ATOM 607 O ASP B 26 6.226 -8.819 -3.589 1.00 0.00 O ATOM 608 CB ASP B 26 9.456 -10.110 -3.151 1.00 0.00 C ATOM 609 CG ASP B 26 10.833 -9.514 -2.850 1.00 0.00 C ATOM 610 OD1 ASP B 26 10.946 -8.300 -2.857 1.00 0.00 O ATOM 611 OD2 ASP B 26 11.752 -10.284 -2.619 1.00 0.00 O ATOM 0 H ASP B 26 9.223 -9.957 -0.779 1.00 0.00 H new ATOM 0 HA ASP B 26 8.511 -8.157 -2.883 1.00 0.00 H new ATOM 0 HB2 ASP B 26 9.375 -11.105 -2.713 1.00 0.00 H new ATOM 0 HB3 ASP B 26 9.324 -10.224 -4.227 1.00 0.00 H new ATOM 616 N ARG B 27 6.663 -10.879 -2.963 1.00 0.00 N ATOM 617 CA ARG B 27 5.330 -11.354 -3.436 1.00 0.00 C ATOM 618 C ARG B 27 4.217 -10.508 -2.813 1.00 0.00 C ATOM 619 O ARG B 27 3.286 -10.100 -3.479 1.00 0.00 O ATOM 620 CB ARG B 27 5.236 -12.804 -2.958 1.00 0.00 C ATOM 621 CG ARG B 27 3.935 -13.424 -3.469 1.00 0.00 C ATOM 622 CD ARG B 27 3.929 -14.923 -3.160 1.00 0.00 C ATOM 623 NE ARG B 27 2.646 -15.425 -3.724 1.00 0.00 N ATOM 624 CZ ARG B 27 1.543 -15.316 -3.034 1.00 0.00 C ATOM 625 NH1 ARG B 27 0.612 -14.486 -3.420 1.00 0.00 N ATOM 626 NH2 ARG B 27 1.371 -16.036 -1.959 1.00 0.00 N ATOM 0 H ARG B 27 7.260 -11.598 -2.554 1.00 0.00 H new ATOM 0 HA ARG B 27 5.221 -11.274 -4.518 1.00 0.00 H new ATOM 0 HB2 ARG B 27 6.091 -13.374 -3.321 1.00 0.00 H new ATOM 0 HB3 ARG B 27 5.267 -12.842 -1.869 1.00 0.00 H new ATOM 0 HG2 ARG B 27 3.079 -12.941 -2.997 1.00 0.00 H new ATOM 0 HG3 ARG B 27 3.840 -13.263 -4.543 1.00 0.00 H new ATOM 0 HD2 ARG B 27 4.783 -15.424 -3.615 1.00 0.00 H new ATOM 0 HD3 ARG B 27 3.987 -15.105 -2.087 1.00 0.00 H new ATOM 0 HE ARG B 27 2.629 -15.854 -4.649 1.00 0.00 H new ATOM 0 HH11 ARG B 27 0.747 -13.923 -4.260 1.00 0.00 H new ATOM 0 HH12 ARG B 27 -0.250 -14.400 -2.882 1.00 0.00 H new ATOM 0 HH21 ARG B 27 2.099 -16.684 -1.658 1.00 0.00 H new ATOM 0 HH22 ARG B 27 0.509 -15.950 -1.420 1.00 0.00 H new ATOM 640 N ARG B 28 4.305 -10.242 -1.538 1.00 0.00 N ATOM 641 CA ARG B 28 3.253 -9.422 -0.871 1.00 0.00 C ATOM 642 C ARG B 28 3.370 -7.960 -1.309 1.00 0.00 C ATOM 643 O ARG B 28 2.440 -7.188 -1.187 1.00 0.00 O ATOM 644 CB ARG B 28 3.537 -9.561 0.626 1.00 0.00 C ATOM 645 CG ARG B 28 2.654 -8.590 1.413 1.00 0.00 C ATOM 646 CD ARG B 28 1.288 -9.231 1.665 1.00 0.00 C ATOM 647 NE ARG B 28 0.358 -8.083 1.852 1.00 0.00 N ATOM 648 CZ ARG B 28 -0.789 -8.065 1.230 1.00 0.00 C ATOM 649 NH1 ARG B 28 -0.831 -8.227 -0.064 1.00 0.00 N ATOM 650 NH2 ARG B 28 -1.893 -7.885 1.903 1.00 0.00 N ATOM 0 H ARG B 28 5.060 -10.557 -0.929 1.00 0.00 H new ATOM 0 HA ARG B 28 2.245 -9.750 -1.126 1.00 0.00 H new ATOM 0 HB2 ARG B 28 3.345 -10.584 0.948 1.00 0.00 H new ATOM 0 HB3 ARG B 28 4.588 -9.355 0.827 1.00 0.00 H new ATOM 0 HG2 ARG B 28 3.129 -8.337 2.361 1.00 0.00 H new ATOM 0 HG3 ARG B 28 2.534 -7.660 0.858 1.00 0.00 H new ATOM 0 HD2 ARG B 28 0.983 -9.855 0.825 1.00 0.00 H new ATOM 0 HD3 ARG B 28 1.308 -9.872 2.547 1.00 0.00 H new ATOM 0 HE ARG B 28 0.618 -7.311 2.466 1.00 0.00 H new ATOM 0 HH11 ARG B 28 0.032 -8.368 -0.589 1.00 0.00 H new ATOM 0 HH12 ARG B 28 -1.727 -8.213 -0.551 1.00 0.00 H new ATOM 0 HH21 ARG B 28 -1.859 -7.758 2.915 1.00 0.00 H new ATOM 0 HH22 ARG B 28 -2.790 -7.871 1.417 1.00 0.00 H new ATOM 664 N ARG B 29 4.507 -7.572 -1.818 1.00 0.00 N ATOM 665 CA ARG B 29 4.684 -6.159 -2.261 1.00 0.00 C ATOM 666 C ARG B 29 3.852 -5.881 -3.515 1.00 0.00 C ATOM 667 O ARG B 29 3.218 -4.852 -3.632 1.00 0.00 O ATOM 668 CB ARG B 29 6.175 -6.020 -2.567 1.00 0.00 C ATOM 669 CG ARG B 29 6.459 -4.606 -3.079 1.00 0.00 C ATOM 670 CD ARG B 29 7.970 -4.398 -3.195 1.00 0.00 C ATOM 671 NE ARG B 29 8.134 -2.944 -3.479 1.00 0.00 N ATOM 672 CZ ARG B 29 9.263 -2.495 -3.957 1.00 0.00 C ATOM 673 NH1 ARG B 29 9.288 -1.892 -5.114 1.00 0.00 N ATOM 674 NH2 ARG B 29 10.366 -2.651 -3.279 1.00 0.00 N ATOM 0 H ARG B 29 5.322 -8.172 -1.947 1.00 0.00 H new ATOM 0 HA ARG B 29 4.355 -5.450 -1.502 1.00 0.00 H new ATOM 0 HB2 ARG B 29 6.762 -6.219 -1.670 1.00 0.00 H new ATOM 0 HB3 ARG B 29 6.475 -6.756 -3.313 1.00 0.00 H new ATOM 0 HG2 ARG B 29 5.985 -4.457 -4.049 1.00 0.00 H new ATOM 0 HG3 ARG B 29 6.031 -3.869 -2.399 1.00 0.00 H new ATOM 0 HD2 ARG B 29 8.480 -4.681 -2.274 1.00 0.00 H new ATOM 0 HD3 ARG B 29 8.393 -5.007 -3.994 1.00 0.00 H new ATOM 0 HE ARG B 29 7.364 -2.300 -3.300 1.00 0.00 H new ATOM 0 HH11 ARG B 29 8.425 -1.771 -5.645 1.00 0.00 H new ATOM 0 HH12 ARG B 29 10.170 -1.541 -5.487 1.00 0.00 H new ATOM 0 HH21 ARG B 29 10.347 -3.124 -2.375 1.00 0.00 H new ATOM 0 HH22 ARG B 29 11.248 -2.300 -3.652 1.00 0.00 H new ATOM 688 N ILE B 30 3.848 -6.784 -4.458 1.00 0.00 N ATOM 689 CA ILE B 30 3.056 -6.551 -5.699 1.00 0.00 C ATOM 690 C ILE B 30 1.568 -6.430 -5.366 1.00 0.00 C ATOM 691 O ILE B 30 0.876 -5.588 -5.898 1.00 0.00 O ATOM 692 CB ILE B 30 3.304 -7.769 -6.585 1.00 0.00 C ATOM 693 CG1 ILE B 30 4.788 -7.847 -6.946 1.00 0.00 C ATOM 694 CG2 ILE B 30 2.471 -7.631 -7.861 1.00 0.00 C ATOM 695 CD1 ILE B 30 5.120 -9.254 -7.446 1.00 0.00 C ATOM 0 H ILE B 30 4.356 -7.668 -4.423 1.00 0.00 H new ATOM 0 HA ILE B 30 3.351 -5.626 -6.195 1.00 0.00 H new ATOM 0 HB ILE B 30 3.018 -8.677 -6.054 1.00 0.00 H new ATOM 0 HG12 ILE B 30 5.025 -7.111 -7.715 1.00 0.00 H new ATOM 0 HG13 ILE B 30 5.398 -7.606 -6.075 1.00 0.00 H new ATOM 0 HG21 ILE B 30 2.641 -8.496 -8.502 1.00 0.00 H new ATOM 0 HG22 ILE B 30 1.414 -7.574 -7.601 1.00 0.00 H new ATOM 0 HG23 ILE B 30 2.764 -6.724 -8.391 1.00 0.00 H new ATOM 0 HD11 ILE B 30 6.178 -9.309 -7.703 1.00 0.00 H new ATOM 0 HD12 ILE B 30 4.899 -9.980 -6.663 1.00 0.00 H new ATOM 0 HD13 ILE B 30 4.520 -9.478 -8.328 1.00 0.00 H new ATOM 707 N ALA B 31 1.067 -7.256 -4.490 1.00 0.00 N ATOM 708 CA ALA B 31 -0.378 -7.160 -4.137 1.00 0.00 C ATOM 709 C ALA B 31 -0.739 -5.695 -3.898 1.00 0.00 C ATOM 710 O ALA B 31 -1.844 -5.265 -4.166 1.00 0.00 O ATOM 711 CB ALA B 31 -0.536 -7.976 -2.854 1.00 0.00 C ATOM 0 H ALA B 31 1.589 -7.987 -4.007 1.00 0.00 H new ATOM 0 HA ALA B 31 -1.032 -7.535 -4.925 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -1.577 -7.951 -2.533 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -0.238 -9.008 -3.040 1.00 0.00 H new ATOM 0 HB3 ALA B 31 0.095 -7.552 -2.073 1.00 0.00 H new ATOM 717 N ARG B 32 0.192 -4.920 -3.415 1.00 0.00 N ATOM 718 CA ARG B 32 -0.093 -3.478 -3.183 1.00 0.00 C ATOM 719 C ARG B 32 -0.355 -2.804 -4.530 1.00 0.00 C ATOM 720 O ARG B 32 -1.131 -1.877 -4.633 1.00 0.00 O ATOM 721 CB ARG B 32 1.169 -2.912 -2.525 1.00 0.00 C ATOM 722 CG ARG B 32 1.639 -3.842 -1.399 1.00 0.00 C ATOM 723 CD ARG B 32 0.437 -4.317 -0.576 1.00 0.00 C ATOM 724 NE ARG B 32 0.860 -4.161 0.844 1.00 0.00 N ATOM 725 CZ ARG B 32 -0.010 -4.314 1.805 1.00 0.00 C ATOM 726 NH1 ARG B 32 -1.286 -4.319 1.534 1.00 0.00 N ATOM 727 NH2 ARG B 32 0.396 -4.461 3.036 1.00 0.00 N ATOM 0 H ARG B 32 1.135 -5.223 -3.172 1.00 0.00 H new ATOM 0 HA ARG B 32 -0.968 -3.314 -2.554 1.00 0.00 H new ATOM 0 HB2 ARG B 32 1.958 -2.801 -3.269 1.00 0.00 H new ATOM 0 HB3 ARG B 32 0.966 -1.918 -2.126 1.00 0.00 H new ATOM 0 HG2 ARG B 32 2.164 -4.700 -1.820 1.00 0.00 H new ATOM 0 HG3 ARG B 32 2.347 -3.319 -0.756 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -0.450 -3.721 -0.792 1.00 0.00 H new ATOM 0 HD3 ARG B 32 0.188 -5.354 -0.803 1.00 0.00 H new ATOM 0 HE ARG B 32 1.830 -3.935 1.065 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -1.603 -4.203 0.572 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -1.966 -4.439 2.285 1.00 0.00 H new ATOM 0 HH21 ARG B 32 1.394 -4.456 3.248 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -0.284 -4.580 3.787 1.00 0.00 H new ATOM 741 N TRP B 33 0.275 -3.285 -5.567 1.00 0.00 N ATOM 742 CA TRP B 33 0.051 -2.695 -6.917 1.00 0.00 C ATOM 743 C TRP B 33 -1.449 -2.595 -7.177 1.00 0.00 C ATOM 744 O TRP B 33 -1.907 -1.799 -7.971 1.00 0.00 O ATOM 745 CB TRP B 33 0.686 -3.687 -7.895 1.00 0.00 C ATOM 746 CG TRP B 33 0.336 -3.293 -9.292 1.00 0.00 C ATOM 747 CD1 TRP B 33 0.773 -2.175 -9.901 1.00 0.00 C ATOM 748 CD2 TRP B 33 -0.514 -3.981 -10.256 1.00 0.00 C ATOM 749 NE1 TRP B 33 0.251 -2.124 -11.180 1.00 0.00 N ATOM 750 CE2 TRP B 33 -0.550 -3.216 -11.447 1.00 0.00 C ATOM 751 CE3 TRP B 33 -1.250 -5.178 -10.218 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -1.289 -3.624 -12.558 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -1.995 -5.591 -11.334 1.00 0.00 C ATOM 754 CH2 TRP B 33 -2.014 -4.815 -12.501 1.00 0.00 C ATOM 0 H TRP B 33 0.936 -4.062 -5.537 1.00 0.00 H new ATOM 0 HA TRP B 33 0.478 -1.697 -7.016 1.00 0.00 H new ATOM 0 HB2 TRP B 33 1.769 -3.698 -7.768 1.00 0.00 H new ATOM 0 HB3 TRP B 33 0.330 -4.697 -7.689 1.00 0.00 H new ATOM 0 HD1 TRP B 33 1.427 -1.436 -9.461 1.00 0.00 H new ATOM 0 HE1 TRP B 33 0.435 -1.372 -11.844 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -1.242 -5.784 -9.324 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -1.300 -3.023 -13.455 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -2.557 -6.512 -11.293 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -2.589 -5.139 -13.356 1.00 0.00 H new ATOM 765 N GLU B 34 -2.210 -3.412 -6.509 1.00 0.00 N ATOM 766 CA GLU B 34 -3.683 -3.397 -6.700 1.00 0.00 C ATOM 767 C GLU B 34 -4.361 -2.757 -5.488 1.00 0.00 C ATOM 768 O GLU B 34 -5.502 -2.345 -5.546 1.00 0.00 O ATOM 769 CB GLU B 34 -4.053 -4.871 -6.835 1.00 0.00 C ATOM 770 CG GLU B 34 -3.328 -5.444 -8.053 1.00 0.00 C ATOM 771 CD GLU B 34 -2.964 -6.907 -7.790 1.00 0.00 C ATOM 772 OE1 GLU B 34 -3.097 -7.335 -6.655 1.00 0.00 O ATOM 773 OE2 GLU B 34 -2.559 -7.573 -8.728 1.00 0.00 O ATOM 0 H GLU B 34 -1.871 -4.096 -5.833 1.00 0.00 H new ATOM 0 HA GLU B 34 -4.001 -2.817 -7.566 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -3.770 -5.416 -5.935 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -5.131 -4.982 -6.949 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -3.963 -5.369 -8.936 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -2.427 -4.866 -8.259 1.00 0.00 H new ATOM 780 N LYS B 35 -3.658 -2.656 -4.395 1.00 0.00 N ATOM 781 CA LYS B 35 -4.248 -2.025 -3.182 1.00 0.00 C ATOM 782 C LYS B 35 -3.759 -0.580 -3.075 1.00 0.00 C ATOM 783 O LYS B 35 -4.299 0.220 -2.338 1.00 0.00 O ATOM 784 CB LYS B 35 -3.737 -2.857 -2.006 1.00 0.00 C ATOM 785 CG LYS B 35 -4.285 -2.281 -0.699 1.00 0.00 C ATOM 786 CD LYS B 35 -5.774 -2.613 -0.580 1.00 0.00 C ATOM 787 CE LYS B 35 -6.275 -2.214 0.810 1.00 0.00 C ATOM 788 NZ LYS B 35 -7.748 -2.430 0.762 1.00 0.00 N ATOM 0 H LYS B 35 -2.698 -2.984 -4.289 1.00 0.00 H new ATOM 0 HA LYS B 35 -5.337 -2.001 -3.208 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -4.050 -3.895 -2.118 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -2.647 -2.852 -1.989 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -3.740 -2.695 0.150 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -4.139 -1.201 -0.676 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -6.338 -2.084 -1.348 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -5.934 -3.679 -0.744 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -5.811 -2.822 1.587 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -6.035 -1.174 1.033 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -8.166 -2.178 1.680 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -8.162 -1.833 0.018 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -7.946 -3.430 0.554 1.00 0.00 H new ATOM 802 N ARG B 36 -2.740 -0.242 -3.818 1.00 0.00 N ATOM 803 CA ARG B 36 -2.208 1.149 -3.779 1.00 0.00 C ATOM 804 C ARG B 36 -2.938 2.010 -4.810 1.00 0.00 C ATOM 805 O ARG B 36 -3.261 3.154 -4.564 1.00 0.00 O ATOM 806 CB ARG B 36 -0.725 1.019 -4.136 1.00 0.00 C ATOM 807 CG ARG B 36 -0.582 0.734 -5.633 1.00 0.00 C ATOM 808 CD ARG B 36 0.900 0.596 -5.985 1.00 0.00 C ATOM 809 NE ARG B 36 1.403 1.995 -6.074 1.00 0.00 N ATOM 810 CZ ARG B 36 1.368 2.631 -7.214 1.00 0.00 C ATOM 811 NH1 ARG B 36 0.654 3.717 -7.333 1.00 0.00 N ATOM 812 NH2 ARG B 36 2.045 2.179 -8.234 1.00 0.00 N ATOM 0 H ARG B 36 -2.251 -0.873 -4.453 1.00 0.00 H new ATOM 0 HA ARG B 36 -2.348 1.623 -2.807 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -0.196 1.937 -3.878 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -0.270 0.215 -3.557 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -1.115 -0.180 -5.893 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.031 1.541 -6.212 1.00 0.00 H new ATOM 0 HD2 ARG B 36 1.436 0.031 -5.223 1.00 0.00 H new ATOM 0 HD3 ARG B 36 1.035 0.067 -6.928 1.00 0.00 H new ATOM 0 HE ARG B 36 1.775 2.457 -5.244 1.00 0.00 H new ATOM 0 HH11 ARG B 36 0.124 4.069 -6.536 1.00 0.00 H new ATOM 0 HH12 ARG B 36 0.626 4.214 -8.223 1.00 0.00 H new ATOM 0 HH21 ARG B 36 2.601 1.329 -8.141 1.00 0.00 H new ATOM 0 HH22 ARG B 36 2.018 2.676 -9.125 1.00 0.00 H new ATOM 826 N ILE B 37 -3.204 1.462 -5.964 1.00 0.00 N ATOM 827 CA ILE B 37 -3.919 2.242 -7.010 1.00 0.00 C ATOM 828 C ILE B 37 -5.144 2.925 -6.399 1.00 0.00 C ATOM 829 O ILE B 37 -5.359 4.106 -6.573 1.00 0.00 O ATOM 830 CB ILE B 37 -4.344 1.210 -8.056 1.00 0.00 C ATOM 831 CG1 ILE B 37 -3.105 0.669 -8.773 1.00 0.00 C ATOM 832 CG2 ILE B 37 -5.276 1.868 -9.074 1.00 0.00 C ATOM 833 CD1 ILE B 37 -3.528 -0.405 -9.779 1.00 0.00 C ATOM 0 H ILE B 37 -2.957 0.508 -6.227 1.00 0.00 H new ATOM 0 HA ILE B 37 -3.297 3.024 -7.445 1.00 0.00 H new ATOM 0 HB ILE B 37 -4.866 0.389 -7.564 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -2.585 1.479 -9.286 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -2.406 0.250 -8.049 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -5.579 1.132 -9.819 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -6.159 2.252 -8.564 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -4.755 2.690 -9.566 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -2.647 -0.792 -10.291 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -4.029 -1.218 -9.254 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -4.210 0.029 -10.510 1.00 0.00 H new ATOM 845 N ALA B 38 -5.945 2.190 -5.677 1.00 0.00 N ATOM 846 CA ALA B 38 -7.153 2.796 -5.048 1.00 0.00 C ATOM 847 C ALA B 38 -6.779 4.098 -4.334 1.00 0.00 C ATOM 848 O ALA B 38 -7.440 5.108 -4.476 1.00 0.00 O ATOM 849 CB ALA B 38 -7.642 1.754 -4.043 1.00 0.00 C ATOM 0 H ALA B 38 -5.815 1.195 -5.495 1.00 0.00 H new ATOM 0 HA ALA B 38 -7.920 3.045 -5.781 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -8.532 2.127 -3.536 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -7.883 0.829 -4.566 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -6.860 1.562 -3.308 1.00 0.00 H new ATOM 855 N TYR B 39 -5.719 4.083 -3.570 1.00 0.00 N ATOM 856 CA TYR B 39 -5.301 5.321 -2.850 1.00 0.00 C ATOM 857 C TYR B 39 -4.815 6.371 -3.851 1.00 0.00 C ATOM 858 O TYR B 39 -5.352 7.457 -3.939 1.00 0.00 O ATOM 859 CB TYR B 39 -4.155 4.880 -1.938 1.00 0.00 C ATOM 860 CG TYR B 39 -3.797 6.005 -0.995 1.00 0.00 C ATOM 861 CD1 TYR B 39 -4.463 6.130 0.230 1.00 0.00 C ATOM 862 CD2 TYR B 39 -2.797 6.920 -1.346 1.00 0.00 C ATOM 863 CE1 TYR B 39 -4.130 7.172 1.104 1.00 0.00 C ATOM 864 CE2 TYR B 39 -2.462 7.960 -0.471 1.00 0.00 C ATOM 865 CZ TYR B 39 -3.129 8.086 0.754 1.00 0.00 C ATOM 866 OH TYR B 39 -2.800 9.112 1.617 1.00 0.00 O ATOM 0 H TYR B 39 -5.126 3.268 -3.414 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.119 5.770 -2.288 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.447 3.996 -1.371 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.287 4.603 -2.536 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -5.233 5.423 0.501 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -2.284 6.823 -2.292 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -4.645 7.271 2.048 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -1.689 8.665 -0.740 1.00 0.00 H new ATOM 0 HH TYR B 39 -2.086 9.655 1.223 1.00 0.00 H new ATOM 876 N ALA B 40 -3.799 6.054 -4.606 1.00 0.00 N ATOM 877 CA ALA B 40 -3.274 7.031 -5.603 1.00 0.00 C ATOM 878 C ALA B 40 -4.335 7.332 -6.666 1.00 0.00 C ATOM 879 O ALA B 40 -4.230 8.289 -7.406 1.00 0.00 O ATOM 880 CB ALA B 40 -2.065 6.340 -6.233 1.00 0.00 C ATOM 0 H ALA B 40 -3.309 5.160 -4.576 1.00 0.00 H new ATOM 0 HA ALA B 40 -3.009 7.984 -5.145 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -1.620 6.996 -6.981 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -1.329 6.119 -5.460 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -2.383 5.412 -6.708 1.00 0.00 H new ATOM 886 N LEU B 41 -5.357 6.524 -6.747 1.00 0.00 N ATOM 887 CA LEU B 41 -6.423 6.768 -7.761 1.00 0.00 C ATOM 888 C LEU B 41 -7.588 7.528 -7.125 1.00 0.00 C ATOM 889 O LEU B 41 -8.166 8.414 -7.723 1.00 0.00 O ATOM 890 CB LEU B 41 -6.871 5.375 -8.211 1.00 0.00 C ATOM 891 CG LEU B 41 -7.982 5.510 -9.255 1.00 0.00 C ATOM 892 CD1 LEU B 41 -7.384 5.366 -10.656 1.00 0.00 C ATOM 893 CD2 LEU B 41 -9.025 4.414 -9.031 1.00 0.00 C ATOM 0 H LEU B 41 -5.500 5.706 -6.155 1.00 0.00 H new ATOM 0 HA LEU B 41 -6.069 7.370 -8.598 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -6.027 4.828 -8.631 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -7.229 4.802 -7.355 1.00 0.00 H new ATOM 0 HG LEU B 41 -8.455 6.488 -9.160 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -8.174 5.462 -11.401 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -6.639 6.145 -10.815 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -6.912 4.388 -10.752 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -9.817 4.508 -9.774 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -8.552 3.437 -9.127 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -9.450 4.515 -8.032 1.00 0.00 H new ATOM 905 N LYS B 42 -7.936 7.190 -5.914 1.00 0.00 N ATOM 906 CA LYS B 42 -9.062 7.893 -5.236 1.00 0.00 C ATOM 907 C LYS B 42 -8.585 9.239 -4.683 1.00 0.00 C ATOM 908 O LYS B 42 -9.373 10.124 -4.410 1.00 0.00 O ATOM 909 CB LYS B 42 -9.480 6.965 -4.095 1.00 0.00 C ATOM 910 CG LYS B 42 -10.199 5.743 -4.670 1.00 0.00 C ATOM 911 CD LYS B 42 -10.673 4.844 -3.526 1.00 0.00 C ATOM 912 CE LYS B 42 -11.481 3.676 -4.095 1.00 0.00 C ATOM 913 NZ LYS B 42 -12.020 2.968 -2.900 1.00 0.00 N ATOM 0 H LYS B 42 -7.489 6.457 -5.364 1.00 0.00 H new ATOM 0 HA LYS B 42 -9.888 8.101 -5.916 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -8.604 6.651 -3.527 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -10.135 7.494 -3.403 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -11.049 6.059 -5.274 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -9.529 5.190 -5.328 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -9.817 4.469 -2.966 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -11.284 5.417 -2.828 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -12.285 4.029 -4.742 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -10.854 3.017 -4.696 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -12.587 2.152 -3.207 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -11.232 2.638 -2.307 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -12.618 3.619 -2.351 1.00 0.00 H new ATOM 927 N ASN B 43 -7.301 9.400 -4.516 1.00 0.00 N ATOM 928 CA ASN B 43 -6.774 10.688 -3.980 1.00 0.00 C ATOM 929 C ASN B 43 -6.075 11.477 -5.090 1.00 0.00 C ATOM 930 O ASN B 43 -5.138 11.008 -5.704 1.00 0.00 O ATOM 931 CB ASN B 43 -5.773 10.283 -2.898 1.00 0.00 C ATOM 932 CG ASN B 43 -6.529 9.776 -1.669 1.00 0.00 C ATOM 933 OD1 ASN B 43 -7.696 10.065 -1.497 1.00 0.00 O ATOM 934 ND2 ASN B 43 -5.907 9.025 -0.802 1.00 0.00 N ATOM 0 H ASN B 43 -6.594 8.696 -4.727 1.00 0.00 H new ATOM 0 HA ASN B 43 -7.565 11.327 -3.587 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -5.108 9.506 -3.275 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -5.148 11.134 -2.628 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -6.401 8.680 0.021 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -4.927 8.783 -0.947 1.00 0.00 H new