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 35:sc= 0.00806 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= 0.113 K(o=0.11,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 6.917 -13.802 -1.375 1.00 0.00 N ATOM 570 CA SER B 24 5.665 -13.383 -0.683 1.00 0.00 C ATOM 571 C SER B 24 5.538 -11.857 -0.695 1.00 0.00 C ATOM 572 O SER B 24 4.456 -11.316 -0.793 1.00 0.00 O ATOM 573 CB SER B 24 5.813 -13.898 0.749 1.00 0.00 C ATOM 574 OG SER B 24 5.622 -15.304 0.769 1.00 0.00 O ATOM 0 HA SER B 24 4.773 -13.779 -1.168 1.00 0.00 H new ATOM 0 HB2 SER B 24 6.801 -13.649 1.136 1.00 0.00 H new ATOM 0 HB3 SER B 24 5.085 -13.412 1.398 1.00 0.00 H new ATOM 0 HG SER B 24 5.976 -15.694 -0.057 1.00 0.00 H new ATOM 580 N ARG B 25 6.637 -11.160 -0.595 1.00 0.00 N ATOM 581 CA ARG B 25 6.579 -9.670 -0.600 1.00 0.00 C ATOM 582 C ARG B 25 6.155 -9.162 -1.981 1.00 0.00 C ATOM 583 O ARG B 25 5.500 -8.146 -2.105 1.00 0.00 O ATOM 584 CB ARG B 25 8.002 -9.216 -0.276 1.00 0.00 C ATOM 585 CG ARG B 25 8.336 -9.580 1.173 1.00 0.00 C ATOM 586 CD ARG B 25 9.578 -8.806 1.620 1.00 0.00 C ATOM 587 NE ARG B 25 10.723 -9.526 0.994 1.00 0.00 N ATOM 588 CZ ARG B 25 11.905 -8.974 0.969 1.00 0.00 C ATOM 589 NH1 ARG B 25 12.195 -8.011 1.800 1.00 0.00 N ATOM 590 NH2 ARG B 25 12.798 -9.384 0.110 1.00 0.00 N ATOM 0 H ARG B 25 7.572 -11.558 -0.510 1.00 0.00 H new ATOM 0 HA ARG B 25 5.855 -9.283 0.117 1.00 0.00 H new ATOM 0 HB2 ARG B 25 8.710 -9.692 -0.954 1.00 0.00 H new ATOM 0 HB3 ARG B 25 8.094 -8.140 -0.422 1.00 0.00 H new ATOM 0 HG2 ARG B 25 7.493 -9.343 1.822 1.00 0.00 H new ATOM 0 HG3 ARG B 25 8.512 -10.652 1.259 1.00 0.00 H new ATOM 0 HD2 ARG B 25 9.536 -7.768 1.291 1.00 0.00 H new ATOM 0 HD3 ARG B 25 9.666 -8.793 2.706 1.00 0.00 H new ATOM 0 HE ARG B 25 10.583 -10.450 0.585 1.00 0.00 H new ATOM 0 HH11 ARG B 25 11.497 -7.689 2.471 1.00 0.00 H new ATOM 0 HH12 ARG B 25 13.119 -7.581 1.779 1.00 0.00 H new ATOM 0 HH21 ARG B 25 12.572 -10.136 -0.541 1.00 0.00 H new ATOM 0 HH22 ARG B 25 13.722 -8.953 0.090 1.00 0.00 H new ATOM 604 N ASP B 26 6.524 -9.859 -3.020 1.00 0.00 N ATOM 605 CA ASP B 26 6.143 -9.414 -4.392 1.00 0.00 C ATOM 606 C ASP B 26 4.675 -9.747 -4.670 1.00 0.00 C ATOM 607 O ASP B 26 3.926 -8.929 -5.169 1.00 0.00 O ATOM 608 CB ASP B 26 7.057 -10.200 -5.333 1.00 0.00 C ATOM 609 CG ASP B 26 7.390 -9.343 -6.555 1.00 0.00 C ATOM 610 OD1 ASP B 26 6.620 -8.444 -6.851 1.00 0.00 O ATOM 611 OD2 ASP B 26 8.409 -9.600 -7.175 1.00 0.00 O ATOM 0 H ASP B 26 7.073 -10.718 -2.979 1.00 0.00 H new ATOM 0 HA ASP B 26 6.254 -8.337 -4.520 1.00 0.00 H new ATOM 0 HB2 ASP B 26 7.973 -10.484 -4.814 1.00 0.00 H new ATOM 0 HB3 ASP B 26 6.568 -11.123 -5.645 1.00 0.00 H new ATOM 616 N ARG B 27 4.256 -10.940 -4.352 1.00 0.00 N ATOM 617 CA ARG B 27 2.835 -11.320 -4.600 1.00 0.00 C ATOM 618 C ARG B 27 1.896 -10.357 -3.868 1.00 0.00 C ATOM 619 O ARG B 27 1.040 -9.736 -4.466 1.00 0.00 O ATOM 620 CB ARG B 27 2.700 -12.735 -4.038 1.00 0.00 C ATOM 621 CG ARG B 27 1.337 -13.310 -4.431 1.00 0.00 C ATOM 622 CD ARG B 27 1.260 -14.775 -3.999 1.00 0.00 C ATOM 623 NE ARG B 27 1.093 -14.728 -2.519 1.00 0.00 N ATOM 624 CZ ARG B 27 0.572 -15.744 -1.888 1.00 0.00 C ATOM 625 NH1 ARG B 27 1.110 -16.928 -2.002 1.00 0.00 N ATOM 626 NH2 ARG B 27 -0.487 -15.577 -1.145 1.00 0.00 N ATOM 0 H ARG B 27 4.834 -11.668 -3.932 1.00 0.00 H new ATOM 0 HA ARG B 27 2.573 -11.276 -5.657 1.00 0.00 H new ATOM 0 HB2 ARG B 27 3.499 -13.369 -4.423 1.00 0.00 H new ATOM 0 HB3 ARG B 27 2.801 -12.718 -2.953 1.00 0.00 H new ATOM 0 HG2 ARG B 27 0.539 -12.738 -3.959 1.00 0.00 H new ATOM 0 HG3 ARG B 27 1.193 -13.229 -5.508 1.00 0.00 H new ATOM 0 HD2 ARG B 27 0.422 -15.284 -4.475 1.00 0.00 H new ATOM 0 HD3 ARG B 27 2.163 -15.318 -4.278 1.00 0.00 H new ATOM 0 HE ARG B 27 1.386 -13.901 -1.999 1.00 0.00 H new ATOM 0 HH11 ARG B 27 1.937 -17.058 -2.584 1.00 0.00 H new ATOM 0 HH12 ARG B 27 0.703 -17.723 -1.509 1.00 0.00 H new ATOM 0 HH21 ARG B 27 -0.908 -14.652 -1.057 1.00 0.00 H new ATOM 0 HH22 ARG B 27 -0.894 -16.371 -0.652 1.00 0.00 H new ATOM 640 N ARG B 28 2.051 -10.228 -2.579 1.00 0.00 N ATOM 641 CA ARG B 28 1.167 -9.303 -1.813 1.00 0.00 C ATOM 642 C ARG B 28 1.349 -7.866 -2.309 1.00 0.00 C ATOM 643 O ARG B 28 0.540 -7.000 -2.041 1.00 0.00 O ATOM 644 CB ARG B 28 1.624 -9.429 -0.359 1.00 0.00 C ATOM 645 CG ARG B 28 0.771 -8.513 0.522 1.00 0.00 C ATOM 646 CD ARG B 28 1.553 -8.146 1.786 1.00 0.00 C ATOM 647 NE ARG B 28 1.595 -6.656 1.787 1.00 0.00 N ATOM 648 CZ ARG B 28 2.705 -6.034 1.494 1.00 0.00 C ATOM 649 NH1 ARG B 28 2.826 -5.420 0.349 1.00 0.00 N ATOM 650 NH2 ARG B 28 3.693 -6.027 2.346 1.00 0.00 N ATOM 0 H ARG B 28 2.750 -10.722 -2.024 1.00 0.00 H new ATOM 0 HA ARG B 28 0.112 -9.549 -1.931 1.00 0.00 H new ATOM 0 HB2 ARG B 28 1.532 -10.463 -0.025 1.00 0.00 H new ATOM 0 HB3 ARG B 28 2.676 -9.159 -0.272 1.00 0.00 H new ATOM 0 HG2 ARG B 28 0.502 -7.610 -0.027 1.00 0.00 H new ATOM 0 HG3 ARG B 28 -0.160 -9.012 0.790 1.00 0.00 H new ATOM 0 HD2 ARG B 28 1.062 -8.529 2.681 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.557 -8.570 1.768 1.00 0.00 H new ATOM 0 HE ARG B 28 0.757 -6.122 2.017 1.00 0.00 H new ATOM 0 HH11 ARG B 28 2.053 -5.426 -0.317 1.00 0.00 H new ATOM 0 HH12 ARG B 28 3.693 -4.934 0.120 1.00 0.00 H new ATOM 0 HH21 ARG B 28 3.598 -6.507 3.241 1.00 0.00 H new ATOM 0 HH22 ARG B 28 4.560 -5.541 2.117 1.00 0.00 H new ATOM 664 N ARG B 29 2.406 -7.607 -3.030 1.00 0.00 N ATOM 665 CA ARG B 29 2.638 -6.225 -3.540 1.00 0.00 C ATOM 666 C ARG B 29 1.640 -5.898 -4.653 1.00 0.00 C ATOM 667 O ARG B 29 1.167 -4.785 -4.766 1.00 0.00 O ATOM 668 CB ARG B 29 4.065 -6.240 -4.087 1.00 0.00 C ATOM 669 CG ARG B 29 4.942 -5.312 -3.244 1.00 0.00 C ATOM 670 CD ARG B 29 6.260 -5.054 -3.977 1.00 0.00 C ATOM 671 NE ARG B 29 6.100 -3.703 -4.583 1.00 0.00 N ATOM 672 CZ ARG B 29 7.024 -3.228 -5.372 1.00 0.00 C ATOM 673 NH1 ARG B 29 7.860 -2.329 -4.929 1.00 0.00 N ATOM 674 NH2 ARG B 29 7.113 -3.651 -6.602 1.00 0.00 N ATOM 0 H ARG B 29 3.118 -8.291 -3.288 1.00 0.00 H new ATOM 0 HA ARG B 29 2.507 -5.471 -2.764 1.00 0.00 H new ATOM 0 HB2 ARG B 29 4.464 -7.254 -4.065 1.00 0.00 H new ATOM 0 HB3 ARG B 29 4.071 -5.917 -5.128 1.00 0.00 H new ATOM 0 HG2 ARG B 29 4.424 -4.370 -3.062 1.00 0.00 H new ATOM 0 HG3 ARG B 29 5.137 -5.762 -2.271 1.00 0.00 H new ATOM 0 HD2 ARG B 29 7.106 -5.082 -3.291 1.00 0.00 H new ATOM 0 HD3 ARG B 29 6.443 -5.811 -4.740 1.00 0.00 H new ATOM 0 HE ARG B 29 5.268 -3.149 -4.381 1.00 0.00 H new ATOM 0 HH11 ARG B 29 7.791 -1.998 -3.967 1.00 0.00 H new ATOM 0 HH12 ARG B 29 8.583 -1.957 -5.545 1.00 0.00 H new ATOM 0 HH21 ARG B 29 6.460 -4.354 -6.948 1.00 0.00 H new ATOM 0 HH22 ARG B 29 7.836 -3.279 -7.218 1.00 0.00 H new ATOM 688 N ILE B 30 1.318 -6.856 -5.478 1.00 0.00 N ATOM 689 CA ILE B 30 0.351 -6.586 -6.580 1.00 0.00 C ATOM 690 C ILE B 30 -1.034 -6.286 -6.008 1.00 0.00 C ATOM 691 O ILE B 30 -1.708 -5.380 -6.449 1.00 0.00 O ATOM 692 CB ILE B 30 0.315 -7.861 -7.418 1.00 0.00 C ATOM 693 CG1 ILE B 30 1.699 -8.123 -8.014 1.00 0.00 C ATOM 694 CG2 ILE B 30 -0.705 -7.687 -8.546 1.00 0.00 C ATOM 695 CD1 ILE B 30 1.733 -9.523 -8.630 1.00 0.00 C ATOM 0 H ILE B 30 1.680 -7.809 -5.438 1.00 0.00 H new ATOM 0 HA ILE B 30 0.647 -5.722 -7.175 1.00 0.00 H new ATOM 0 HB ILE B 30 0.030 -8.706 -6.791 1.00 0.00 H new ATOM 0 HG12 ILE B 30 1.927 -7.375 -8.773 1.00 0.00 H new ATOM 0 HG13 ILE B 30 2.462 -8.036 -7.241 1.00 0.00 H new ATOM 0 HG21 ILE B 30 -0.737 -8.594 -9.150 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -1.691 -7.500 -8.120 1.00 0.00 H new ATOM 0 HG23 ILE B 30 -0.414 -6.844 -9.172 1.00 0.00 H new ATOM 0 HD11 ILE B 30 2.719 -9.710 -9.055 1.00 0.00 H new ATOM 0 HD12 ILE B 30 1.523 -10.265 -7.859 1.00 0.00 H new ATOM 0 HD13 ILE B 30 0.980 -9.593 -9.415 1.00 0.00 H new ATOM 707 N ALA B 31 -1.468 -7.035 -5.031 1.00 0.00 N ATOM 708 CA ALA B 31 -2.813 -6.768 -4.444 1.00 0.00 C ATOM 709 C ALA B 31 -2.982 -5.265 -4.223 1.00 0.00 C ATOM 710 O ALA B 31 -4.043 -4.712 -4.435 1.00 0.00 O ATOM 711 CB ALA B 31 -2.825 -7.517 -3.111 1.00 0.00 C ATOM 0 H ALA B 31 -0.955 -7.813 -4.617 1.00 0.00 H new ATOM 0 HA ALA B 31 -3.627 -7.095 -5.091 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -3.786 -7.368 -2.618 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -2.670 -8.581 -3.290 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -2.027 -7.137 -2.473 1.00 0.00 H new ATOM 717 N ARG B 32 -1.938 -4.598 -3.814 1.00 0.00 N ATOM 718 CA ARG B 32 -2.038 -3.129 -3.601 1.00 0.00 C ATOM 719 C ARG B 32 -2.485 -2.466 -4.905 1.00 0.00 C ATOM 720 O ARG B 32 -3.153 -1.453 -4.905 1.00 0.00 O ATOM 721 CB ARG B 32 -0.625 -2.681 -3.215 1.00 0.00 C ATOM 722 CG ARG B 32 -0.094 -3.559 -2.074 1.00 0.00 C ATOM 723 CD ARG B 32 -1.197 -3.785 -1.035 1.00 0.00 C ATOM 724 NE ARG B 32 -0.491 -4.314 0.165 1.00 0.00 N ATOM 725 CZ ARG B 32 -1.137 -4.464 1.289 1.00 0.00 C ATOM 726 NH1 ARG B 32 -2.422 -4.692 1.278 1.00 0.00 N ATOM 727 NH2 ARG B 32 -0.498 -4.385 2.425 1.00 0.00 N ATOM 0 H ARG B 32 -1.024 -5.006 -3.619 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.760 -2.858 -2.831 1.00 0.00 H new ATOM 0 HB2 ARG B 32 0.037 -2.751 -4.078 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.637 -1.636 -2.906 1.00 0.00 H new ATOM 0 HG2 ARG B 32 0.248 -4.516 -2.468 1.00 0.00 H new ATOM 0 HG3 ARG B 32 0.767 -3.081 -1.606 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -1.722 -2.857 -0.808 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -1.943 -4.492 -1.398 1.00 0.00 H new ATOM 0 HE ARG B 32 0.497 -4.559 0.108 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -2.922 -4.753 0.391 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -2.927 -4.809 2.157 1.00 0.00 H new ATOM 0 HH21 ARG B 32 0.506 -4.206 2.434 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -1.003 -4.502 3.303 1.00 0.00 H new ATOM 741 N TRP B 33 -2.131 -3.051 -6.017 1.00 0.00 N ATOM 742 CA TRP B 33 -2.545 -2.482 -7.329 1.00 0.00 C ATOM 743 C TRP B 33 -4.058 -2.278 -7.346 1.00 0.00 C ATOM 744 O TRP B 33 -4.589 -1.524 -8.135 1.00 0.00 O ATOM 745 CB TRP B 33 -2.150 -3.541 -8.361 1.00 0.00 C ATOM 746 CG TRP B 33 -2.637 -3.121 -9.708 1.00 0.00 C ATOM 747 CD1 TRP B 33 -2.148 -2.078 -10.407 1.00 0.00 C ATOM 748 CD2 TRP B 33 -3.691 -3.705 -10.527 1.00 0.00 C ATOM 749 NE1 TRP B 33 -2.833 -1.977 -11.603 1.00 0.00 N ATOM 750 CE2 TRP B 33 -3.795 -2.959 -11.724 1.00 0.00 C ATOM 751 CE3 TRP B 33 -4.558 -4.798 -10.350 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -4.726 -3.284 -12.711 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -5.497 -5.127 -11.341 1.00 0.00 C ATOM 754 CH2 TRP B 33 -5.582 -4.372 -12.518 1.00 0.00 C ATOM 0 H TRP B 33 -1.571 -3.902 -6.072 1.00 0.00 H new ATOM 0 HA TRP B 33 -2.079 -1.518 -7.530 1.00 0.00 H new ATOM 0 HB2 TRP B 33 -1.067 -3.666 -8.375 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -2.578 -4.506 -8.091 1.00 0.00 H new ATOM 0 HD1 TRP B 33 -1.350 -1.426 -10.085 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -2.650 -1.264 -12.309 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -4.501 -5.388 -9.447 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -4.785 -2.699 -13.617 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -6.158 -5.968 -11.195 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -6.308 -4.630 -13.275 1.00 0.00 H new ATOM 765 N GLU B 34 -4.753 -2.963 -6.483 1.00 0.00 N ATOM 766 CA GLU B 34 -6.233 -2.835 -6.442 1.00 0.00 C ATOM 767 C GLU B 34 -6.674 -2.197 -5.124 1.00 0.00 C ATOM 768 O GLU B 34 -7.776 -1.700 -5.000 1.00 0.00 O ATOM 769 CB GLU B 34 -6.730 -4.273 -6.560 1.00 0.00 C ATOM 770 CG GLU B 34 -6.223 -4.860 -7.879 1.00 0.00 C ATOM 771 CD GLU B 34 -5.836 -6.325 -7.669 1.00 0.00 C ATOM 772 OE1 GLU B 34 -5.150 -6.603 -6.700 1.00 0.00 O ATOM 773 OE2 GLU B 34 -6.232 -7.144 -8.483 1.00 0.00 O ATOM 0 H GLU B 34 -4.356 -3.609 -5.801 1.00 0.00 H new ATOM 0 HA GLU B 34 -6.631 -2.198 -7.231 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -6.371 -4.867 -5.719 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -7.819 -4.300 -6.528 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -6.995 -4.783 -8.645 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -5.363 -4.293 -8.235 1.00 0.00 H new ATOM 780 N LYS B 35 -5.815 -2.193 -4.142 1.00 0.00 N ATOM 781 CA LYS B 35 -6.177 -1.572 -2.837 1.00 0.00 C ATOM 782 C LYS B 35 -5.527 -0.192 -2.732 1.00 0.00 C ATOM 783 O LYS B 35 -5.916 0.634 -1.930 1.00 0.00 O ATOM 784 CB LYS B 35 -5.614 -2.517 -1.773 1.00 0.00 C ATOM 785 CG LYS B 35 -5.756 -1.874 -0.393 1.00 0.00 C ATOM 786 CD LYS B 35 -7.240 -1.725 -0.049 1.00 0.00 C ATOM 787 CE LYS B 35 -7.386 -1.355 1.429 1.00 0.00 C ATOM 788 NZ LYS B 35 -7.240 0.127 1.467 1.00 0.00 N ATOM 0 H LYS B 35 -4.878 -2.593 -4.187 1.00 0.00 H new ATOM 0 HA LYS B 35 -7.252 -1.435 -2.721 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -6.145 -3.469 -1.799 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -4.566 -2.731 -1.980 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -5.257 -2.486 0.358 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -5.270 -0.899 -0.383 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -7.694 -0.956 -0.674 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -7.768 -2.656 -0.256 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -8.354 -1.667 1.821 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -6.624 -1.843 2.036 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -7.328 0.459 2.448 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -6.307 0.394 1.094 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -7.983 0.564 0.885 1.00 0.00 H new ATOM 802 N ARG B 36 -4.543 0.066 -3.550 1.00 0.00 N ATOM 803 CA ARG B 36 -3.868 1.393 -3.517 1.00 0.00 C ATOM 804 C ARG B 36 -4.539 2.334 -4.518 1.00 0.00 C ATOM 805 O ARG B 36 -4.713 3.509 -4.260 1.00 0.00 O ATOM 806 CB ARG B 36 -2.421 1.118 -3.924 1.00 0.00 C ATOM 807 CG ARG B 36 -1.710 2.442 -4.211 1.00 0.00 C ATOM 808 CD ARG B 36 -0.354 2.163 -4.859 1.00 0.00 C ATOM 809 NE ARG B 36 -0.679 1.678 -6.229 1.00 0.00 N ATOM 810 CZ ARG B 36 0.281 1.420 -7.075 1.00 0.00 C ATOM 811 NH1 ARG B 36 0.734 0.202 -7.199 1.00 0.00 N ATOM 812 NH2 ARG B 36 0.788 2.381 -7.798 1.00 0.00 N ATOM 0 H ARG B 36 -4.177 -0.588 -4.242 1.00 0.00 H new ATOM 0 HA ARG B 36 -3.925 1.866 -2.537 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -1.904 0.581 -3.129 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -2.396 0.481 -4.808 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -2.320 3.059 -4.871 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.574 3.002 -3.286 1.00 0.00 H new ATOM 0 HD2 ARG B 36 0.260 3.063 -4.893 1.00 0.00 H new ATOM 0 HD3 ARG B 36 0.206 1.416 -4.297 1.00 0.00 H new ATOM 0 HE ARG B 36 -1.652 1.547 -6.506 1.00 0.00 H new ATOM 0 HH11 ARG B 36 0.338 -0.549 -6.634 1.00 0.00 H new ATOM 0 HH12 ARG B 36 1.484 0.002 -7.860 1.00 0.00 H new ATOM 0 HH21 ARG B 36 0.434 3.333 -7.702 1.00 0.00 H new ATOM 0 HH22 ARG B 36 1.538 2.180 -8.459 1.00 0.00 H new ATOM 826 N ILE B 37 -4.927 1.823 -5.656 1.00 0.00 N ATOM 827 CA ILE B 37 -5.597 2.686 -6.668 1.00 0.00 C ATOM 828 C ILE B 37 -6.625 3.577 -5.970 1.00 0.00 C ATOM 829 O ILE B 37 -6.717 4.760 -6.227 1.00 0.00 O ATOM 830 CB ILE B 37 -6.286 1.714 -7.629 1.00 0.00 C ATOM 831 CG1 ILE B 37 -5.250 1.118 -8.585 1.00 0.00 C ATOM 832 CG2 ILE B 37 -7.352 2.460 -8.436 1.00 0.00 C ATOM 833 CD1 ILE B 37 -5.947 0.168 -9.563 1.00 0.00 C ATOM 0 H ILE B 37 -4.809 0.847 -5.927 1.00 0.00 H new ATOM 0 HA ILE B 37 -4.901 3.340 -7.194 1.00 0.00 H new ATOM 0 HB ILE B 37 -6.756 0.914 -7.057 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -4.744 1.913 -9.132 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -4.486 0.582 -8.022 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -7.842 1.767 -9.120 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -8.092 2.884 -7.757 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -6.882 3.261 -9.006 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -5.210 -0.257 -10.245 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -6.433 -0.634 -9.007 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -6.695 0.718 -10.134 1.00 0.00 H new ATOM 845 N ALA B 38 -7.393 3.015 -5.076 1.00 0.00 N ATOM 846 CA ALA B 38 -8.410 3.825 -4.349 1.00 0.00 C ATOM 847 C ALA B 38 -7.732 5.015 -3.663 1.00 0.00 C ATOM 848 O ALA B 38 -8.221 6.126 -3.698 1.00 0.00 O ATOM 849 CB ALA B 38 -9.003 2.872 -3.311 1.00 0.00 C ATOM 0 H ALA B 38 -7.359 2.029 -4.818 1.00 0.00 H new ATOM 0 HA ALA B 38 -9.175 4.230 -5.012 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.764 3.394 -2.731 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -9.454 2.018 -3.817 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -8.214 2.523 -2.644 1.00 0.00 H new ATOM 855 N TYR B 39 -6.605 4.788 -3.045 1.00 0.00 N ATOM 856 CA TYR B 39 -5.889 5.903 -2.361 1.00 0.00 C ATOM 857 C TYR B 39 -5.364 6.900 -3.396 1.00 0.00 C ATOM 858 O TYR B 39 -5.661 8.077 -3.347 1.00 0.00 O ATOM 859 CB TYR B 39 -4.724 5.233 -1.631 1.00 0.00 C ATOM 860 CG TYR B 39 -4.079 6.225 -0.692 1.00 0.00 C ATOM 861 CD1 TYR B 39 -3.052 7.059 -1.152 1.00 0.00 C ATOM 862 CD2 TYR B 39 -4.506 6.310 0.638 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.455 7.979 -0.283 1.00 0.00 C ATOM 864 CE2 TYR B 39 -3.908 7.230 1.508 1.00 0.00 C ATOM 865 CZ TYR B 39 -2.882 8.065 1.047 1.00 0.00 C ATOM 866 OH TYR B 39 -2.293 8.972 1.904 1.00 0.00 O ATOM 0 H TYR B 39 -6.149 3.878 -2.984 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.536 6.456 -1.680 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -5.081 4.367 -1.073 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.991 4.869 -2.351 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.721 6.992 -2.178 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -5.297 5.666 0.993 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.664 8.623 -0.639 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -4.238 7.296 2.534 1.00 0.00 H new ATOM 0 HH TYR B 39 -2.708 8.902 2.789 1.00 0.00 H new ATOM 876 N ALA B 40 -4.583 6.434 -4.329 1.00 0.00 N ATOM 877 CA ALA B 40 -4.029 7.348 -5.370 1.00 0.00 C ATOM 878 C ALA B 40 -5.149 7.875 -6.273 1.00 0.00 C ATOM 879 O ALA B 40 -5.011 8.897 -6.915 1.00 0.00 O ATOM 880 CB ALA B 40 -3.054 6.487 -6.171 1.00 0.00 C ATOM 0 H ALA B 40 -4.303 5.457 -4.417 1.00 0.00 H new ATOM 0 HA ALA B 40 -3.543 8.221 -4.934 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -2.602 7.088 -6.960 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -2.274 6.110 -5.510 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -3.590 5.648 -6.615 1.00 0.00 H new ATOM 886 N LEU B 41 -6.259 7.188 -6.330 1.00 0.00 N ATOM 887 CA LEU B 41 -7.381 7.658 -7.194 1.00 0.00 C ATOM 888 C LEU B 41 -8.333 8.542 -6.385 1.00 0.00 C ATOM 889 O LEU B 41 -8.978 9.424 -6.915 1.00 0.00 O ATOM 890 CB LEU B 41 -8.091 6.385 -7.655 1.00 0.00 C ATOM 891 CG LEU B 41 -9.221 6.752 -8.620 1.00 0.00 C ATOM 892 CD1 LEU B 41 -8.947 6.124 -9.988 1.00 0.00 C ATOM 893 CD2 LEU B 41 -10.549 6.226 -8.072 1.00 0.00 C ATOM 0 H LEU B 41 -6.437 6.324 -5.817 1.00 0.00 H new ATOM 0 HA LEU B 41 -7.031 8.254 -8.037 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -7.382 5.718 -8.145 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -8.492 5.848 -6.796 1.00 0.00 H new ATOM 0 HG LEU B 41 -9.275 7.836 -8.723 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -9.751 6.385 -10.676 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -8.001 6.499 -10.378 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -8.894 5.040 -9.887 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -11.355 6.487 -8.758 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -10.496 5.142 -7.969 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -10.743 6.674 -7.097 1.00 0.00 H new ATOM 905 N LYS B 42 -8.425 8.310 -5.105 1.00 0.00 N ATOM 906 CA LYS B 42 -9.336 9.137 -4.263 1.00 0.00 C ATOM 907 C LYS B 42 -8.600 10.377 -3.750 1.00 0.00 C ATOM 908 O LYS B 42 -9.206 11.326 -3.290 1.00 0.00 O ATOM 909 CB LYS B 42 -9.733 8.228 -3.099 1.00 0.00 C ATOM 910 CG LYS B 42 -10.717 8.966 -2.188 1.00 0.00 C ATOM 911 CD LYS B 42 -10.849 8.212 -0.864 1.00 0.00 C ATOM 912 CE LYS B 42 -11.733 6.979 -1.064 1.00 0.00 C ATOM 913 NZ LYS B 42 -11.863 6.379 0.294 1.00 0.00 N ATOM 0 H LYS B 42 -7.910 7.585 -4.606 1.00 0.00 H new ATOM 0 HA LYS B 42 -10.205 9.491 -4.818 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -10.188 7.312 -3.477 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -8.848 7.935 -2.534 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -10.369 9.983 -2.007 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -11.690 9.044 -2.673 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -9.865 7.912 -0.504 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -11.281 8.863 -0.104 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -12.707 7.252 -1.471 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -11.280 6.277 -1.765 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -12.456 5.527 0.242 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -10.921 6.123 0.652 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -12.303 7.068 0.937 1.00 0.00 H new ATOM 927 N ASN B 43 -7.298 10.380 -3.825 1.00 0.00 N ATOM 928 CA ASN B 43 -6.524 11.560 -3.343 1.00 0.00 C ATOM 929 C ASN B 43 -5.916 12.315 -4.529 1.00 0.00 C ATOM 930 O ASN B 43 -5.354 13.380 -4.376 1.00 0.00 O ATOM 931 CB ASN B 43 -5.423 10.977 -2.457 1.00 0.00 C ATOM 932 CG ASN B 43 -6.023 10.544 -1.117 1.00 0.00 C ATOM 933 OD1 ASN B 43 -6.916 11.185 -0.601 1.00 0.00 O ATOM 934 ND2 ASN B 43 -5.565 9.474 -0.527 1.00 0.00 N ATOM 0 H ASN B 43 -6.735 9.616 -4.199 1.00 0.00 H new ATOM 0 HA ASN B 43 -7.149 12.270 -2.802 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.957 10.125 -2.951 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.641 11.719 -2.295 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -5.957 9.177 0.367 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -4.815 8.935 -0.959 1.00 0.00 H new