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 27:sc= 0.177 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= -2! C(o=-2!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 6.797 -13.697 -1.225 1.00 0.00 N ATOM 570 CA SER B 24 5.463 -13.322 -0.672 1.00 0.00 C ATOM 571 C SER B 24 5.239 -11.813 -0.805 1.00 0.00 C ATOM 572 O SER B 24 4.191 -11.368 -1.231 1.00 0.00 O ATOM 573 CB SER B 24 5.516 -13.727 0.802 1.00 0.00 C ATOM 574 OG SER B 24 5.744 -15.126 0.900 1.00 0.00 O ATOM 0 HA SER B 24 4.646 -13.812 -1.201 1.00 0.00 H new ATOM 0 HB2 SER B 24 6.310 -13.182 1.312 1.00 0.00 H new ATOM 0 HB3 SER B 24 4.581 -13.464 1.296 1.00 0.00 H new ATOM 0 HG SER B 24 6.232 -15.434 0.108 1.00 0.00 H new ATOM 580 N ARG B 25 6.212 -11.023 -0.444 1.00 0.00 N ATOM 581 CA ARG B 25 6.048 -9.546 -0.552 1.00 0.00 C ATOM 582 C ARG B 25 5.850 -9.143 -2.016 1.00 0.00 C ATOM 583 O ARG B 25 5.251 -8.130 -2.315 1.00 0.00 O ATOM 584 CB ARG B 25 7.348 -8.958 -0.002 1.00 0.00 C ATOM 585 CG ARG B 25 8.538 -9.510 -0.790 1.00 0.00 C ATOM 586 CD ARG B 25 9.759 -8.621 -0.552 1.00 0.00 C ATOM 587 NE ARG B 25 10.800 -9.138 -1.486 1.00 0.00 N ATOM 588 CZ ARG B 25 12.044 -8.774 -1.339 1.00 0.00 C ATOM 589 NH1 ARG B 25 12.343 -7.510 -1.210 1.00 0.00 N ATOM 590 NH2 ARG B 25 12.991 -9.673 -1.319 1.00 0.00 N ATOM 0 H ARG B 25 7.112 -11.335 -0.080 1.00 0.00 H new ATOM 0 HA ARG B 25 5.178 -9.186 -0.003 1.00 0.00 H new ATOM 0 HB2 ARG B 25 7.325 -7.871 -0.073 1.00 0.00 H new ATOM 0 HB3 ARG B 25 7.452 -9.206 1.054 1.00 0.00 H new ATOM 0 HG2 ARG B 25 8.752 -10.532 -0.479 1.00 0.00 H new ATOM 0 HG3 ARG B 25 8.300 -9.544 -1.853 1.00 0.00 H new ATOM 0 HD2 ARG B 25 9.531 -7.575 -0.755 1.00 0.00 H new ATOM 0 HD3 ARG B 25 10.094 -8.679 0.484 1.00 0.00 H new ATOM 0 HE ARG B 25 10.540 -9.775 -2.239 1.00 0.00 H new ATOM 0 HH11 ARG B 25 11.604 -6.807 -1.224 1.00 0.00 H new ATOM 0 HH12 ARG B 25 13.316 -7.225 -1.095 1.00 0.00 H new ATOM 0 HH21 ARG B 25 12.758 -10.661 -1.418 1.00 0.00 H new ATOM 0 HH22 ARG B 25 13.963 -9.387 -1.204 1.00 0.00 H new ATOM 604 N ASP B 26 6.344 -9.932 -2.931 1.00 0.00 N ATOM 605 CA ASP B 26 6.179 -9.594 -4.374 1.00 0.00 C ATOM 606 C ASP B 26 4.753 -9.916 -4.826 1.00 0.00 C ATOM 607 O ASP B 26 4.043 -9.066 -5.328 1.00 0.00 O ATOM 608 CB ASP B 26 7.188 -10.478 -5.109 1.00 0.00 C ATOM 609 CG ASP B 26 7.536 -9.843 -6.455 1.00 0.00 C ATOM 610 OD1 ASP B 26 6.668 -9.205 -7.030 1.00 0.00 O ATOM 611 OD2 ASP B 26 8.665 -10.004 -6.890 1.00 0.00 O ATOM 0 H ASP B 26 6.854 -10.795 -2.742 1.00 0.00 H new ATOM 0 HA ASP B 26 6.348 -8.536 -4.574 1.00 0.00 H new ATOM 0 HB2 ASP B 26 8.089 -10.597 -4.507 1.00 0.00 H new ATOM 0 HB3 ASP B 26 6.772 -11.474 -5.261 1.00 0.00 H new ATOM 616 N ARG B 27 4.326 -11.136 -4.648 1.00 0.00 N ATOM 617 CA ARG B 27 2.944 -11.509 -5.062 1.00 0.00 C ATOM 618 C ARG B 27 1.924 -10.730 -4.228 1.00 0.00 C ATOM 619 O ARG B 27 0.895 -10.312 -4.720 1.00 0.00 O ATOM 620 CB ARG B 27 2.839 -13.007 -4.778 1.00 0.00 C ATOM 621 CG ARG B 27 1.415 -13.485 -5.067 1.00 0.00 C ATOM 622 CD ARG B 27 1.236 -14.905 -4.527 1.00 0.00 C ATOM 623 NE ARG B 27 -0.069 -15.363 -5.079 1.00 0.00 N ATOM 624 CZ ARG B 27 -0.479 -16.582 -4.855 1.00 0.00 C ATOM 625 NH1 ARG B 27 -0.532 -17.442 -5.836 1.00 0.00 N ATOM 626 NH2 ARG B 27 -0.835 -16.940 -3.653 1.00 0.00 N ATOM 0 H ARG B 27 4.874 -11.890 -4.234 1.00 0.00 H new ATOM 0 HA ARG B 27 2.744 -11.280 -6.109 1.00 0.00 H new ATOM 0 HB2 ARG B 27 3.550 -13.555 -5.396 1.00 0.00 H new ATOM 0 HB3 ARG B 27 3.098 -13.209 -3.739 1.00 0.00 H new ATOM 0 HG2 ARG B 27 0.693 -12.814 -4.602 1.00 0.00 H new ATOM 0 HG3 ARG B 27 1.224 -13.465 -6.140 1.00 0.00 H new ATOM 0 HD2 ARG B 27 2.050 -15.555 -4.847 1.00 0.00 H new ATOM 0 HD3 ARG B 27 1.229 -14.915 -3.437 1.00 0.00 H new ATOM 0 HE ARG B 27 -0.642 -14.725 -5.631 1.00 0.00 H new ATOM 0 HH11 ARG B 27 -0.253 -17.161 -6.776 1.00 0.00 H new ATOM 0 HH12 ARG B 27 -0.852 -18.395 -5.662 1.00 0.00 H new ATOM 0 HH21 ARG B 27 -0.793 -16.268 -2.887 1.00 0.00 H new ATOM 0 HH22 ARG B 27 -1.155 -17.893 -3.478 1.00 0.00 H new ATOM 640 N ARG B 28 2.207 -10.525 -2.970 1.00 0.00 N ATOM 641 CA ARG B 28 1.259 -9.765 -2.106 1.00 0.00 C ATOM 642 C ARG B 28 1.339 -8.274 -2.437 1.00 0.00 C ATOM 643 O ARG B 28 0.408 -7.525 -2.212 1.00 0.00 O ATOM 644 CB ARG B 28 1.731 -10.023 -0.676 1.00 0.00 C ATOM 645 CG ARG B 28 0.835 -9.261 0.304 1.00 0.00 C ATOM 646 CD ARG B 28 1.544 -9.138 1.655 1.00 0.00 C ATOM 647 NE ARG B 28 1.631 -7.672 1.912 1.00 0.00 N ATOM 648 CZ ARG B 28 2.633 -6.986 1.430 1.00 0.00 C ATOM 649 NH1 ARG B 28 3.610 -6.621 2.214 1.00 0.00 N ATOM 650 NH2 ARG B 28 2.660 -6.669 0.165 1.00 0.00 N ATOM 0 H ARG B 28 3.053 -10.851 -2.503 1.00 0.00 H new ATOM 0 HA ARG B 28 0.223 -10.073 -2.251 1.00 0.00 H new ATOM 0 HB2 ARG B 28 1.700 -11.091 -0.459 1.00 0.00 H new ATOM 0 HB3 ARG B 28 2.767 -9.704 -0.561 1.00 0.00 H new ATOM 0 HG2 ARG B 28 0.607 -8.271 -0.090 1.00 0.00 H new ATOM 0 HG3 ARG B 28 -0.114 -9.782 0.426 1.00 0.00 H new ATOM 0 HD2 ARG B 28 0.985 -9.644 2.442 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.534 -9.593 1.624 1.00 0.00 H new ATOM 0 HE ARG B 28 0.910 -7.206 2.463 1.00 0.00 H new ATOM 0 HH11 ARG B 28 3.591 -6.871 3.203 1.00 0.00 H new ATOM 0 HH12 ARG B 28 4.393 -6.085 1.838 1.00 0.00 H new ATOM 0 HH21 ARG B 28 1.898 -6.957 -0.449 1.00 0.00 H new ATOM 0 HH22 ARG B 28 3.443 -6.133 -0.210 1.00 0.00 H new ATOM 664 N ARG B 29 2.447 -7.840 -2.971 1.00 0.00 N ATOM 665 CA ARG B 29 2.593 -6.398 -3.320 1.00 0.00 C ATOM 666 C ARG B 29 1.548 -6.000 -4.366 1.00 0.00 C ATOM 667 O ARG B 29 0.966 -4.936 -4.300 1.00 0.00 O ATOM 668 CB ARG B 29 4.008 -6.277 -3.896 1.00 0.00 C ATOM 669 CG ARG B 29 4.124 -4.995 -4.724 1.00 0.00 C ATOM 670 CD ARG B 29 5.551 -4.860 -5.258 1.00 0.00 C ATOM 671 NE ARG B 29 5.714 -3.407 -5.543 1.00 0.00 N ATOM 672 CZ ARG B 29 6.675 -2.998 -6.326 1.00 0.00 C ATOM 673 NH1 ARG B 29 7.778 -2.526 -5.813 1.00 0.00 N ATOM 674 NH2 ARG B 29 6.532 -3.062 -7.622 1.00 0.00 N ATOM 0 H ARG B 29 3.258 -8.421 -3.181 1.00 0.00 H new ATOM 0 HA ARG B 29 2.444 -5.744 -2.461 1.00 0.00 H new ATOM 0 HB2 ARG B 29 4.740 -6.266 -3.088 1.00 0.00 H new ATOM 0 HB3 ARG B 29 4.233 -7.144 -4.518 1.00 0.00 H new ATOM 0 HG2 ARG B 29 3.415 -5.019 -5.552 1.00 0.00 H new ATOM 0 HG3 ARG B 29 3.870 -4.130 -4.112 1.00 0.00 H new ATOM 0 HD2 ARG B 29 6.282 -5.204 -4.526 1.00 0.00 H new ATOM 0 HD3 ARG B 29 5.695 -5.458 -6.158 1.00 0.00 H new ATOM 0 HE ARG B 29 5.074 -2.731 -5.126 1.00 0.00 H new ATOM 0 HH11 ARG B 29 7.889 -2.477 -4.800 1.00 0.00 H new ATOM 0 HH12 ARG B 29 8.529 -2.206 -6.425 1.00 0.00 H new ATOM 0 HH21 ARG B 29 5.670 -3.431 -8.022 1.00 0.00 H new ATOM 0 HH22 ARG B 29 7.283 -2.743 -8.234 1.00 0.00 H new ATOM 688 N ILE B 30 1.306 -6.844 -5.331 1.00 0.00 N ATOM 689 CA ILE B 30 0.301 -6.505 -6.378 1.00 0.00 C ATOM 690 C ILE B 30 -1.093 -6.388 -5.759 1.00 0.00 C ATOM 691 O ILE B 30 -1.792 -5.419 -5.975 1.00 0.00 O ATOM 692 CB ILE B 30 0.348 -7.657 -7.376 1.00 0.00 C ATOM 693 CG1 ILE B 30 1.768 -7.795 -7.930 1.00 0.00 C ATOM 694 CG2 ILE B 30 -0.623 -7.363 -8.520 1.00 0.00 C ATOM 695 CD1 ILE B 30 1.897 -9.124 -8.676 1.00 0.00 C ATOM 0 H ILE B 30 1.759 -7.751 -5.440 1.00 0.00 H new ATOM 0 HA ILE B 30 0.518 -5.549 -6.855 1.00 0.00 H new ATOM 0 HB ILE B 30 0.064 -8.586 -6.882 1.00 0.00 H new ATOM 0 HG12 ILE B 30 1.990 -6.966 -8.602 1.00 0.00 H new ATOM 0 HG13 ILE B 30 2.493 -7.750 -7.117 1.00 0.00 H new ATOM 0 HG21 ILE B 30 -0.596 -8.182 -9.239 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -1.633 -7.261 -8.123 1.00 0.00 H new ATOM 0 HG23 ILE B 30 -0.333 -6.436 -9.015 1.00 0.00 H new ATOM 0 HD11 ILE B 30 2.908 -9.223 -9.071 1.00 0.00 H new ATOM 0 HD12 ILE B 30 1.693 -9.947 -7.991 1.00 0.00 H new ATOM 0 HD13 ILE B 30 1.182 -9.150 -9.498 1.00 0.00 H new ATOM 707 N ALA B 31 -1.506 -7.358 -4.986 1.00 0.00 N ATOM 708 CA ALA B 31 -2.856 -7.268 -4.360 1.00 0.00 C ATOM 709 C ALA B 31 -3.053 -5.855 -3.821 1.00 0.00 C ATOM 710 O ALA B 31 -4.153 -5.343 -3.758 1.00 0.00 O ATOM 711 CB ALA B 31 -2.843 -8.289 -3.221 1.00 0.00 C ATOM 0 H ALA B 31 -0.973 -8.199 -4.763 1.00 0.00 H new ATOM 0 HA ALA B 31 -3.666 -7.473 -5.060 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -3.807 -8.279 -2.713 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -2.656 -9.284 -3.626 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -2.056 -8.033 -2.512 1.00 0.00 H new ATOM 717 N ARG B 32 -1.977 -5.213 -3.461 1.00 0.00 N ATOM 718 CA ARG B 32 -2.071 -3.819 -2.956 1.00 0.00 C ATOM 719 C ARG B 32 -2.026 -2.861 -4.145 1.00 0.00 C ATOM 720 O ARG B 32 -2.697 -1.848 -4.166 1.00 0.00 O ATOM 721 CB ARG B 32 -0.847 -3.639 -2.061 1.00 0.00 C ATOM 722 CG ARG B 32 -0.866 -4.701 -0.960 1.00 0.00 C ATOM 723 CD ARG B 32 0.325 -4.492 -0.024 1.00 0.00 C ATOM 724 NE ARG B 32 -0.277 -4.119 1.286 1.00 0.00 N ATOM 725 CZ ARG B 32 -0.661 -5.051 2.115 1.00 0.00 C ATOM 726 NH1 ARG B 32 -1.041 -6.212 1.659 1.00 0.00 N ATOM 727 NH2 ARG B 32 -0.664 -4.821 3.400 1.00 0.00 N ATOM 0 H ARG B 32 -1.033 -5.598 -3.496 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.992 -3.620 -2.408 1.00 0.00 H new ATOM 0 HB2 ARG B 32 0.065 -3.726 -2.651 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.847 -2.642 -1.621 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -1.798 -4.640 -0.398 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -0.824 -5.697 -1.401 1.00 0.00 H new ATOM 0 HD2 ARG B 32 0.925 -5.398 0.061 1.00 0.00 H new ATOM 0 HD3 ARG B 32 0.985 -3.707 -0.393 1.00 0.00 H new ATOM 0 HE ARG B 32 -0.389 -3.136 1.535 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -1.038 -6.391 0.655 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -1.341 -6.941 2.306 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -0.366 -3.913 3.756 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -0.964 -5.549 4.048 1.00 0.00 H new ATOM 741 N TRP B 33 -1.255 -3.188 -5.151 1.00 0.00 N ATOM 742 CA TRP B 33 -1.190 -2.308 -6.351 1.00 0.00 C ATOM 743 C TRP B 33 -2.616 -1.919 -6.744 1.00 0.00 C ATOM 744 O TRP B 33 -2.861 -0.862 -7.291 1.00 0.00 O ATOM 745 CB TRP B 33 -0.513 -3.168 -7.435 1.00 0.00 C ATOM 746 CG TRP B 33 -1.054 -2.830 -8.792 1.00 0.00 C ATOM 747 CD1 TRP B 33 -0.732 -1.729 -9.499 1.00 0.00 C ATOM 748 CD2 TRP B 33 -2.002 -3.577 -9.608 1.00 0.00 C ATOM 749 NE1 TRP B 33 -1.417 -1.747 -10.700 1.00 0.00 N ATOM 750 CE2 TRP B 33 -2.214 -2.867 -10.814 1.00 0.00 C ATOM 751 CE3 TRP B 33 -2.690 -4.786 -9.423 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -3.079 -3.340 -11.801 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -3.563 -5.266 -10.413 1.00 0.00 C ATOM 754 CH2 TRP B 33 -3.757 -4.546 -11.599 1.00 0.00 C ATOM 0 H TRP B 33 -0.671 -4.023 -5.191 1.00 0.00 H new ATOM 0 HA TRP B 33 -0.636 -1.383 -6.191 1.00 0.00 H new ATOM 0 HB2 TRP B 33 0.564 -3.004 -7.416 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -0.679 -4.225 -7.224 1.00 0.00 H new ATOM 0 HD1 TRP B 33 -0.049 -0.956 -9.179 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -1.342 -1.022 -11.413 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -2.547 -5.351 -8.514 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -3.224 -2.780 -12.713 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -4.089 -6.197 -10.259 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -4.429 -4.922 -12.356 1.00 0.00 H new ATOM 765 N GLU B 34 -3.558 -2.771 -6.451 1.00 0.00 N ATOM 766 CA GLU B 34 -4.973 -2.466 -6.783 1.00 0.00 C ATOM 767 C GLU B 34 -5.604 -1.689 -5.629 1.00 0.00 C ATOM 768 O GLU B 34 -6.462 -0.851 -5.822 1.00 0.00 O ATOM 769 CB GLU B 34 -5.636 -3.831 -6.959 1.00 0.00 C ATOM 770 CG GLU B 34 -5.231 -4.408 -8.317 1.00 0.00 C ATOM 771 CD GLU B 34 -6.484 -4.791 -9.107 1.00 0.00 C ATOM 772 OE1 GLU B 34 -7.273 -5.563 -8.590 1.00 0.00 O ATOM 773 OE2 GLU B 34 -6.632 -4.306 -10.218 1.00 0.00 O ATOM 0 H GLU B 34 -3.406 -3.670 -5.993 1.00 0.00 H new ATOM 0 HA GLU B 34 -5.083 -1.854 -7.678 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -5.331 -4.504 -6.158 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -6.720 -3.734 -6.899 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -4.647 -3.676 -8.875 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -4.596 -5.283 -8.177 1.00 0.00 H new ATOM 780 N LYS B 35 -5.164 -1.950 -4.428 1.00 0.00 N ATOM 781 CA LYS B 35 -5.715 -1.212 -3.260 1.00 0.00 C ATOM 782 C LYS B 35 -5.081 0.178 -3.202 1.00 0.00 C ATOM 783 O LYS B 35 -5.656 1.118 -2.688 1.00 0.00 O ATOM 784 CB LYS B 35 -5.316 -2.040 -2.037 1.00 0.00 C ATOM 785 CG LYS B 35 -6.058 -3.378 -2.060 1.00 0.00 C ATOM 786 CD LYS B 35 -5.601 -4.234 -0.878 1.00 0.00 C ATOM 787 CE LYS B 35 -5.837 -3.471 0.426 1.00 0.00 C ATOM 788 NZ LYS B 35 -5.278 -4.352 1.491 1.00 0.00 N ATOM 0 H LYS B 35 -4.448 -2.642 -4.207 1.00 0.00 H new ATOM 0 HA LYS B 35 -6.796 -1.080 -3.314 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -4.239 -2.210 -2.035 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -5.554 -1.496 -1.123 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -7.134 -3.211 -2.007 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -5.862 -3.899 -2.997 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -6.149 -5.176 -0.865 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -4.544 -4.481 -0.981 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -5.338 -2.502 0.413 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -6.898 -3.281 0.587 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -5.402 -3.897 2.418 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -5.776 -5.265 1.484 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -4.265 -4.509 1.315 1.00 0.00 H new ATOM 802 N ARG B 36 -3.896 0.315 -3.739 1.00 0.00 N ATOM 803 CA ARG B 36 -3.218 1.641 -3.729 1.00 0.00 C ATOM 804 C ARG B 36 -3.906 2.582 -4.715 1.00 0.00 C ATOM 805 O ARG B 36 -4.143 3.736 -4.420 1.00 0.00 O ATOM 806 CB ARG B 36 -1.780 1.361 -4.166 1.00 0.00 C ATOM 807 CG ARG B 36 -1.104 2.676 -4.564 1.00 0.00 C ATOM 808 CD ARG B 36 0.356 2.411 -4.934 1.00 0.00 C ATOM 809 NE ARG B 36 0.295 1.694 -6.238 1.00 0.00 N ATOM 810 CZ ARG B 36 1.383 1.204 -6.765 1.00 0.00 C ATOM 811 NH1 ARG B 36 2.104 0.349 -6.092 1.00 0.00 N ATOM 812 NH2 ARG B 36 1.752 1.570 -7.962 1.00 0.00 N ATOM 0 H ARG B 36 -3.370 -0.437 -4.184 1.00 0.00 H new ATOM 0 HA ARG B 36 -3.254 2.118 -2.750 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -1.228 0.886 -3.355 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -1.772 0.667 -5.006 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -1.628 3.125 -5.408 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.157 3.388 -3.740 1.00 0.00 H new ATOM 0 HD2 ARG B 36 0.917 3.341 -5.020 1.00 0.00 H new ATOM 0 HD3 ARG B 36 0.853 1.808 -4.174 1.00 0.00 H new ATOM 0 HE ARG B 36 -0.598 1.586 -6.719 1.00 0.00 H new ATOM 0 HH11 ARG B 36 1.816 0.065 -5.156 1.00 0.00 H new ATOM 0 HH12 ARG B 36 2.955 -0.035 -6.503 1.00 0.00 H new ATOM 0 HH21 ARG B 36 1.189 2.240 -8.487 1.00 0.00 H new ATOM 0 HH22 ARG B 36 2.603 1.186 -8.373 1.00 0.00 H new ATOM 826 N ILE B 37 -4.236 2.099 -5.881 1.00 0.00 N ATOM 827 CA ILE B 37 -4.920 2.973 -6.873 1.00 0.00 C ATOM 828 C ILE B 37 -6.013 3.773 -6.167 1.00 0.00 C ATOM 829 O ILE B 37 -6.111 4.972 -6.311 1.00 0.00 O ATOM 830 CB ILE B 37 -5.528 2.019 -7.901 1.00 0.00 C ATOM 831 CG1 ILE B 37 -4.408 1.312 -8.667 1.00 0.00 C ATOM 832 CG2 ILE B 37 -6.394 2.813 -8.882 1.00 0.00 C ATOM 833 CD1 ILE B 37 -4.990 0.125 -9.439 1.00 0.00 C ATOM 0 H ILE B 37 -4.062 1.142 -6.188 1.00 0.00 H new ATOM 0 HA ILE B 37 -4.243 3.685 -7.345 1.00 0.00 H new ATOM 0 HB ILE B 37 -6.142 1.278 -7.390 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -3.928 2.008 -9.355 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -3.640 0.968 -7.974 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -6.828 2.134 -9.616 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -7.192 3.317 -8.337 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -5.779 3.554 -9.393 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -4.193 -0.380 -9.985 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -5.450 -0.574 -8.740 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -5.742 0.482 -10.142 1.00 0.00 H new ATOM 845 N ALA B 38 -6.828 3.117 -5.388 1.00 0.00 N ATOM 846 CA ALA B 38 -7.906 3.843 -4.661 1.00 0.00 C ATOM 847 C ALA B 38 -7.308 5.023 -3.890 1.00 0.00 C ATOM 848 O ALA B 38 -7.925 6.057 -3.746 1.00 0.00 O ATOM 849 CB ALA B 38 -8.499 2.816 -3.697 1.00 0.00 C ATOM 0 H ALA B 38 -6.794 2.111 -5.224 1.00 0.00 H new ATOM 0 HA ALA B 38 -8.662 4.248 -5.334 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.303 3.277 -3.123 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -8.895 1.972 -4.262 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -7.723 2.465 -3.017 1.00 0.00 H new ATOM 855 N TYR B 39 -6.108 4.876 -3.397 1.00 0.00 N ATOM 856 CA TYR B 39 -5.470 5.992 -2.639 1.00 0.00 C ATOM 857 C TYR B 39 -4.878 7.018 -3.609 1.00 0.00 C ATOM 858 O TYR B 39 -5.206 8.187 -3.572 1.00 0.00 O ATOM 859 CB TYR B 39 -4.362 5.334 -1.818 1.00 0.00 C ATOM 860 CG TYR B 39 -3.840 6.317 -0.798 1.00 0.00 C ATOM 861 CD1 TYR B 39 -2.851 7.241 -1.158 1.00 0.00 C ATOM 862 CD2 TYR B 39 -4.342 6.304 0.509 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.364 8.151 -0.213 1.00 0.00 C ATOM 864 CE2 TYR B 39 -3.854 7.215 1.455 1.00 0.00 C ATOM 865 CZ TYR B 39 -2.866 8.137 1.095 1.00 0.00 C ATOM 866 OH TYR B 39 -2.386 9.034 2.027 1.00 0.00 O ATOM 0 H TYR B 39 -5.542 4.032 -3.486 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.184 6.522 -2.009 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.745 4.444 -1.318 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.553 5.009 -2.473 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.464 7.251 -2.166 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -5.105 5.592 0.788 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.602 8.864 -0.492 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -4.241 7.205 2.463 1.00 0.00 H new ATOM 0 HH TYR B 39 -2.840 8.891 2.883 1.00 0.00 H new ATOM 876 N ALA B 40 -4.004 6.586 -4.476 1.00 0.00 N ATOM 877 CA ALA B 40 -3.383 7.531 -5.450 1.00 0.00 C ATOM 878 C ALA B 40 -4.422 8.018 -6.467 1.00 0.00 C ATOM 879 O ALA B 40 -4.259 9.050 -7.086 1.00 0.00 O ATOM 880 CB ALA B 40 -2.293 6.718 -6.147 1.00 0.00 C ATOM 0 H ALA B 40 -3.692 5.618 -4.553 1.00 0.00 H new ATOM 0 HA ALA B 40 -2.984 8.420 -4.961 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -1.786 7.343 -6.882 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -1.571 6.369 -5.409 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -2.743 5.861 -6.648 1.00 0.00 H new ATOM 886 N LEU B 41 -5.487 7.285 -6.644 1.00 0.00 N ATOM 887 CA LEU B 41 -6.532 7.710 -7.622 1.00 0.00 C ATOM 888 C LEU B 41 -7.605 8.545 -6.915 1.00 0.00 C ATOM 889 O LEU B 41 -8.302 9.327 -7.532 1.00 0.00 O ATOM 890 CB LEU B 41 -7.128 6.408 -8.164 1.00 0.00 C ATOM 891 CG LEU B 41 -8.038 6.715 -9.356 1.00 0.00 C ATOM 892 CD1 LEU B 41 -9.328 7.370 -8.860 1.00 0.00 C ATOM 893 CD2 LEU B 41 -7.320 7.666 -10.317 1.00 0.00 C ATOM 0 H LEU B 41 -5.680 6.411 -6.155 1.00 0.00 H new ATOM 0 HA LEU B 41 -6.124 8.329 -8.421 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -6.330 5.730 -8.468 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -7.695 5.903 -7.382 1.00 0.00 H new ATOM 0 HG LEU B 41 -8.278 5.787 -9.875 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -9.975 7.588 -9.709 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -9.841 6.692 -8.178 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -9.088 8.297 -8.339 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -7.969 7.884 -11.165 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -7.078 8.593 -9.798 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -6.402 7.199 -10.673 1.00 0.00 H new ATOM 905 N LYS B 42 -7.742 8.387 -5.627 1.00 0.00 N ATOM 906 CA LYS B 42 -8.768 9.175 -4.881 1.00 0.00 C ATOM 907 C LYS B 42 -8.135 10.436 -4.289 1.00 0.00 C ATOM 908 O LYS B 42 -8.816 11.306 -3.782 1.00 0.00 O ATOM 909 CB LYS B 42 -9.250 8.244 -3.767 1.00 0.00 C ATOM 910 CG LYS B 42 -10.339 8.941 -2.949 1.00 0.00 C ATOM 911 CD LYS B 42 -10.602 8.141 -1.670 1.00 0.00 C ATOM 912 CE LYS B 42 -11.522 8.941 -0.745 1.00 0.00 C ATOM 913 NZ LYS B 42 -11.529 8.179 0.537 1.00 0.00 N ATOM 0 H LYS B 42 -7.189 7.747 -5.058 1.00 0.00 H new ATOM 0 HA LYS B 42 -9.587 9.500 -5.523 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -9.638 7.320 -4.195 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -8.415 7.971 -3.121 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -10.029 9.956 -2.700 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -11.254 9.022 -3.535 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -11.060 7.183 -1.916 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -9.661 7.924 -1.165 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -11.152 9.956 -0.600 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -12.526 9.024 -1.161 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -12.139 8.664 1.226 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -11.892 7.219 0.368 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -10.561 8.122 0.912 1.00 0.00 H new ATOM 927 N ASN B 43 -6.836 10.537 -4.345 1.00 0.00 N ATOM 928 CA ASN B 43 -6.155 11.739 -3.783 1.00 0.00 C ATOM 929 C ASN B 43 -5.736 12.688 -4.909 1.00 0.00 C ATOM 930 O ASN B 43 -5.336 13.810 -4.673 1.00 0.00 O ATOM 931 CB ASN B 43 -4.927 11.190 -3.057 1.00 0.00 C ATOM 932 CG ASN B 43 -5.361 10.541 -1.741 1.00 0.00 C ATOM 933 OD1 ASN B 43 -6.394 10.875 -1.197 1.00 0.00 O ATOM 934 ND2 ASN B 43 -4.610 9.620 -1.203 1.00 0.00 N ATOM 0 H ASN B 43 -6.216 9.839 -4.756 1.00 0.00 H new ATOM 0 HA ASN B 43 -6.803 12.309 -3.117 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.417 10.459 -3.684 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.217 11.994 -2.862 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -4.891 9.181 -0.326 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -3.742 9.339 -1.659 1.00 0.00 H new