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 -41:sc= 0.0683 USER MOD Single : B 35 LYS NZ :NH3+ -172:sc= -0.232 (180deg=-0.237) 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= -0.0612 X(o=-0.061,f=-7.3e-05) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 8.052 -12.971 0.748 1.00 0.00 N ATOM 570 CA SER B 24 6.570 -12.806 0.756 1.00 0.00 C ATOM 571 C SER B 24 6.203 -11.359 0.423 1.00 0.00 C ATOM 572 O SER B 24 5.114 -11.073 -0.031 1.00 0.00 O ATOM 573 CB SER B 24 6.138 -13.156 2.179 1.00 0.00 C ATOM 574 OG SER B 24 6.632 -12.176 3.080 1.00 0.00 O ATOM 0 HA SER B 24 6.078 -13.439 0.017 1.00 0.00 H new ATOM 0 HB2 SER B 24 5.051 -13.204 2.238 1.00 0.00 H new ATOM 0 HB3 SER B 24 6.516 -14.141 2.453 1.00 0.00 H new ATOM 0 HG SER B 24 7.546 -11.931 2.827 1.00 0.00 H new ATOM 580 N ARG B 25 7.107 -10.444 0.643 1.00 0.00 N ATOM 581 CA ARG B 25 6.809 -9.017 0.337 1.00 0.00 C ATOM 582 C ARG B 25 6.551 -8.846 -1.161 1.00 0.00 C ATOM 583 O ARG B 25 5.695 -8.087 -1.569 1.00 0.00 O ATOM 584 CB ARG B 25 8.064 -8.250 0.756 1.00 0.00 C ATOM 585 CG ARG B 25 7.811 -6.747 0.620 1.00 0.00 C ATOM 586 CD ARG B 25 9.083 -5.979 0.984 1.00 0.00 C ATOM 587 NE ARG B 25 8.715 -4.543 0.840 1.00 0.00 N ATOM 588 CZ ARG B 25 9.631 -3.620 0.952 1.00 0.00 C ATOM 589 NH1 ARG B 25 10.258 -3.192 -0.110 1.00 0.00 N ATOM 590 NH2 ARG B 25 9.920 -3.125 2.125 1.00 0.00 N ATOM 0 H ARG B 25 8.037 -10.623 1.021 1.00 0.00 H new ATOM 0 HA ARG B 25 5.921 -8.658 0.858 1.00 0.00 H new ATOM 0 HB2 ARG B 25 8.326 -8.494 1.786 1.00 0.00 H new ATOM 0 HB3 ARG B 25 8.909 -8.545 0.134 1.00 0.00 H new ATOM 0 HG2 ARG B 25 7.510 -6.509 -0.400 1.00 0.00 H new ATOM 0 HG3 ARG B 25 6.992 -6.445 1.273 1.00 0.00 H new ATOM 0 HD2 ARG B 25 9.404 -6.205 2.001 1.00 0.00 H new ATOM 0 HD3 ARG B 25 9.908 -6.244 0.323 1.00 0.00 H new ATOM 0 HE ARG B 25 7.747 -4.281 0.654 1.00 0.00 H new ATOM 0 HH11 ARG B 25 10.032 -3.579 -1.026 1.00 0.00 H new ATOM 0 HH12 ARG B 25 10.974 -2.471 -0.023 1.00 0.00 H new ATOM 0 HH21 ARG B 25 9.430 -3.460 2.955 1.00 0.00 H new ATOM 0 HH22 ARG B 25 10.636 -2.404 2.212 1.00 0.00 H new ATOM 604 N ASP B 26 7.284 -9.546 -1.983 1.00 0.00 N ATOM 605 CA ASP B 26 7.078 -9.424 -3.455 1.00 0.00 C ATOM 606 C ASP B 26 5.613 -9.693 -3.807 1.00 0.00 C ATOM 607 O ASP B 26 4.924 -8.842 -4.335 1.00 0.00 O ATOM 608 CB ASP B 26 7.985 -10.489 -4.072 1.00 0.00 C ATOM 609 CG ASP B 26 9.433 -9.995 -4.061 1.00 0.00 C ATOM 610 OD1 ASP B 26 9.627 -8.793 -3.977 1.00 0.00 O ATOM 611 OD2 ASP B 26 10.323 -10.825 -4.136 1.00 0.00 O ATOM 0 H ASP B 26 8.016 -10.197 -1.700 1.00 0.00 H new ATOM 0 HA ASP B 26 7.314 -8.426 -3.825 1.00 0.00 H new ATOM 0 HB2 ASP B 26 7.903 -11.420 -3.512 1.00 0.00 H new ATOM 0 HB3 ASP B 26 7.670 -10.703 -5.093 1.00 0.00 H new ATOM 616 N ARG B 27 5.129 -10.870 -3.517 1.00 0.00 N ATOM 617 CA ARG B 27 3.707 -11.190 -3.833 1.00 0.00 C ATOM 618 C ARG B 27 2.788 -10.093 -3.293 1.00 0.00 C ATOM 619 O ARG B 27 1.974 -9.545 -4.010 1.00 0.00 O ATOM 620 CB ARG B 27 3.435 -12.520 -3.128 1.00 0.00 C ATOM 621 CG ARG B 27 4.263 -13.625 -3.787 1.00 0.00 C ATOM 622 CD ARG B 27 4.025 -14.946 -3.056 1.00 0.00 C ATOM 623 NE ARG B 27 5.078 -15.864 -3.575 1.00 0.00 N ATOM 624 CZ ARG B 27 4.860 -17.150 -3.616 1.00 0.00 C ATOM 625 NH1 ARG B 27 3.825 -17.617 -4.259 1.00 0.00 N ATOM 626 NH2 ARG B 27 5.677 -17.970 -3.015 1.00 0.00 N ATOM 0 H ARG B 27 5.656 -11.623 -3.075 1.00 0.00 H new ATOM 0 HA ARG B 27 3.524 -11.255 -4.906 1.00 0.00 H new ATOM 0 HB2 ARG B 27 3.689 -12.442 -2.071 1.00 0.00 H new ATOM 0 HB3 ARG B 27 2.374 -12.763 -3.184 1.00 0.00 H new ATOM 0 HG2 ARG B 27 3.987 -13.723 -4.837 1.00 0.00 H new ATOM 0 HG3 ARG B 27 5.322 -13.367 -3.758 1.00 0.00 H new ATOM 0 HD2 ARG B 27 4.107 -14.821 -1.976 1.00 0.00 H new ATOM 0 HD3 ARG B 27 3.027 -15.335 -3.257 1.00 0.00 H new ATOM 0 HE ARG B 27 5.969 -15.487 -3.898 1.00 0.00 H new ATOM 0 HH11 ARG B 27 3.186 -16.977 -4.730 1.00 0.00 H new ATOM 0 HH12 ARG B 27 3.655 -18.622 -4.291 1.00 0.00 H new ATOM 0 HH21 ARG B 27 6.487 -17.606 -2.513 1.00 0.00 H new ATOM 0 HH22 ARG B 27 5.506 -18.975 -3.047 1.00 0.00 H new ATOM 640 N ARG B 28 2.912 -9.759 -2.036 1.00 0.00 N ATOM 641 CA ARG B 28 2.043 -8.690 -1.468 1.00 0.00 C ATOM 642 C ARG B 28 2.395 -7.344 -2.102 1.00 0.00 C ATOM 643 O ARG B 28 1.547 -6.493 -2.286 1.00 0.00 O ATOM 644 CB ARG B 28 2.344 -8.670 0.031 1.00 0.00 C ATOM 645 CG ARG B 28 1.191 -7.978 0.766 1.00 0.00 C ATOM 646 CD ARG B 28 1.633 -7.608 2.186 1.00 0.00 C ATOM 647 NE ARG B 28 0.996 -6.286 2.453 1.00 0.00 N ATOM 648 CZ ARG B 28 -0.248 -6.225 2.841 1.00 0.00 C ATOM 649 NH1 ARG B 28 -1.032 -7.256 2.686 1.00 0.00 N ATOM 650 NH2 ARG B 28 -0.710 -5.130 3.383 1.00 0.00 N ATOM 0 H ARG B 28 3.573 -10.178 -1.382 1.00 0.00 H new ATOM 0 HA ARG B 28 0.986 -8.874 -1.661 1.00 0.00 H new ATOM 0 HB2 ARG B 28 2.470 -9.687 0.403 1.00 0.00 H new ATOM 0 HB3 ARG B 28 3.280 -8.144 0.219 1.00 0.00 H new ATOM 0 HG2 ARG B 28 0.887 -7.082 0.224 1.00 0.00 H new ATOM 0 HG3 ARG B 28 0.324 -8.637 0.805 1.00 0.00 H new ATOM 0 HD2 ARG B 28 1.308 -8.356 2.909 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.719 -7.545 2.258 1.00 0.00 H new ATOM 0 HE ARG B 28 1.534 -5.428 2.332 1.00 0.00 H new ATOM 0 HH11 ARG B 28 -0.672 -8.111 2.261 1.00 0.00 H new ATOM 0 HH12 ARG B 28 -2.005 -7.207 2.990 1.00 0.00 H new ATOM 0 HH21 ARG B 28 -0.098 -4.323 3.503 1.00 0.00 H new ATOM 0 HH22 ARG B 28 -1.683 -5.082 3.686 1.00 0.00 H new ATOM 664 N ARG B 29 3.639 -7.145 -2.445 1.00 0.00 N ATOM 665 CA ARG B 29 4.035 -5.854 -3.072 1.00 0.00 C ATOM 666 C ARG B 29 3.081 -5.529 -4.222 1.00 0.00 C ATOM 667 O ARG B 29 2.684 -4.397 -4.411 1.00 0.00 O ATOM 668 CB ARG B 29 5.454 -6.074 -3.598 1.00 0.00 C ATOM 669 CG ARG B 29 6.004 -4.750 -4.133 1.00 0.00 C ATOM 670 CD ARG B 29 7.381 -4.983 -4.759 1.00 0.00 C ATOM 671 NE ARG B 29 7.766 -3.660 -5.327 1.00 0.00 N ATOM 672 CZ ARG B 29 8.989 -3.453 -5.731 1.00 0.00 C ATOM 673 NH1 ARG B 29 9.734 -2.568 -5.128 1.00 0.00 N ATOM 674 NH2 ARG B 29 9.468 -4.131 -6.739 1.00 0.00 N ATOM 0 H ARG B 29 4.395 -7.818 -2.318 1.00 0.00 H new ATOM 0 HA ARG B 29 3.995 -5.022 -2.369 1.00 0.00 H new ATOM 0 HB2 ARG B 29 6.095 -6.453 -2.802 1.00 0.00 H new ATOM 0 HB3 ARG B 29 5.449 -6.825 -4.388 1.00 0.00 H new ATOM 0 HG2 ARG B 29 5.322 -4.334 -4.874 1.00 0.00 H new ATOM 0 HG3 ARG B 29 6.079 -4.022 -3.325 1.00 0.00 H new ATOM 0 HD2 ARG B 29 8.103 -5.320 -4.015 1.00 0.00 H new ATOM 0 HD3 ARG B 29 7.340 -5.750 -5.533 1.00 0.00 H new ATOM 0 HE ARG B 29 7.072 -2.916 -5.400 1.00 0.00 H new ATOM 0 HH11 ARG B 29 9.360 -2.038 -4.341 1.00 0.00 H new ATOM 0 HH12 ARG B 29 10.690 -2.406 -5.444 1.00 0.00 H new ATOM 0 HH21 ARG B 29 8.886 -4.823 -7.211 1.00 0.00 H new ATOM 0 HH22 ARG B 29 10.424 -3.969 -7.054 1.00 0.00 H new ATOM 688 N ILE B 30 2.707 -6.518 -4.990 1.00 0.00 N ATOM 689 CA ILE B 30 1.773 -6.260 -6.120 1.00 0.00 C ATOM 690 C ILE B 30 0.357 -6.046 -5.587 1.00 0.00 C ATOM 691 O ILE B 30 -0.349 -5.165 -6.025 1.00 0.00 O ATOM 692 CB ILE B 30 1.830 -7.509 -6.996 1.00 0.00 C ATOM 693 CG1 ILE B 30 3.239 -7.669 -7.571 1.00 0.00 C ATOM 694 CG2 ILE B 30 0.824 -7.361 -8.139 1.00 0.00 C ATOM 695 CD1 ILE B 30 3.466 -9.131 -7.964 1.00 0.00 C ATOM 0 H ILE B 30 3.007 -7.487 -4.883 1.00 0.00 H new ATOM 0 HA ILE B 30 2.048 -5.366 -6.681 1.00 0.00 H new ATOM 0 HB ILE B 30 1.585 -8.388 -6.400 1.00 0.00 H new ATOM 0 HG12 ILE B 30 3.364 -7.024 -8.441 1.00 0.00 H new ATOM 0 HG13 ILE B 30 3.981 -7.360 -6.835 1.00 0.00 H new ATOM 0 HG21 ILE B 30 0.858 -8.249 -8.770 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -0.179 -7.246 -7.728 1.00 0.00 H new ATOM 0 HG23 ILE B 30 1.076 -6.483 -8.734 1.00 0.00 H new ATOM 0 HD11 ILE B 30 4.469 -9.246 -8.374 1.00 0.00 H new ATOM 0 HD12 ILE B 30 3.358 -9.765 -7.084 1.00 0.00 H new ATOM 0 HD13 ILE B 30 2.732 -9.424 -8.714 1.00 0.00 H new ATOM 707 N ALA B 31 -0.067 -6.835 -4.637 1.00 0.00 N ATOM 708 CA ALA B 31 -1.439 -6.641 -4.085 1.00 0.00 C ATOM 709 C ALA B 31 -1.651 -5.156 -3.803 1.00 0.00 C ATOM 710 O ALA B 31 -2.753 -4.648 -3.869 1.00 0.00 O ATOM 711 CB ALA B 31 -1.469 -7.451 -2.788 1.00 0.00 C ATOM 0 H ALA B 31 0.470 -7.597 -4.223 1.00 0.00 H new ATOM 0 HA ALA B 31 -2.224 -6.964 -4.768 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -2.450 -7.357 -2.323 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -1.272 -8.500 -3.009 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -0.707 -7.074 -2.106 1.00 0.00 H new ATOM 717 N ARG B 32 -0.592 -4.453 -3.508 1.00 0.00 N ATOM 718 CA ARG B 32 -0.716 -2.994 -3.244 1.00 0.00 C ATOM 719 C ARG B 32 -1.191 -2.305 -4.523 1.00 0.00 C ATOM 720 O ARG B 32 -1.906 -1.324 -4.491 1.00 0.00 O ATOM 721 CB ARG B 32 0.694 -2.538 -2.861 1.00 0.00 C ATOM 722 CG ARG B 32 1.298 -3.539 -1.872 1.00 0.00 C ATOM 723 CD ARG B 32 2.386 -2.854 -1.047 1.00 0.00 C ATOM 724 NE ARG B 32 2.467 -3.649 0.211 1.00 0.00 N ATOM 725 CZ ARG B 32 3.542 -4.337 0.477 1.00 0.00 C ATOM 726 NH1 ARG B 32 4.701 -3.742 0.529 1.00 0.00 N ATOM 727 NH2 ARG B 32 3.458 -5.623 0.690 1.00 0.00 N ATOM 0 H ARG B 32 0.354 -4.828 -3.439 1.00 0.00 H new ATOM 0 HA ARG B 32 -1.431 -2.755 -2.457 1.00 0.00 H new ATOM 0 HB2 ARG B 32 1.320 -2.466 -3.751 1.00 0.00 H new ATOM 0 HB3 ARG B 32 0.659 -1.544 -2.415 1.00 0.00 H new ATOM 0 HG2 ARG B 32 0.521 -3.929 -1.215 1.00 0.00 H new ATOM 0 HG3 ARG B 32 1.717 -4.389 -2.410 1.00 0.00 H new ATOM 0 HD2 ARG B 32 3.340 -2.851 -1.575 1.00 0.00 H new ATOM 0 HD3 ARG B 32 2.131 -1.814 -0.842 1.00 0.00 H new ATOM 0 HE ARG B 32 1.683 -3.655 0.863 1.00 0.00 H new ATOM 0 HH11 ARG B 32 4.767 -2.738 0.362 1.00 0.00 H new ATOM 0 HH12 ARG B 32 5.542 -4.281 0.737 1.00 0.00 H new ATOM 0 HH21 ARG B 32 2.551 -6.089 0.648 1.00 0.00 H new ATOM 0 HH22 ARG B 32 4.299 -6.161 0.898 1.00 0.00 H new ATOM 741 N TRP B 33 -0.818 -2.843 -5.654 1.00 0.00 N ATOM 742 CA TRP B 33 -1.262 -2.260 -6.949 1.00 0.00 C ATOM 743 C TRP B 33 -2.775 -2.068 -6.914 1.00 0.00 C ATOM 744 O TRP B 33 -3.336 -1.269 -7.636 1.00 0.00 O ATOM 745 CB TRP B 33 -0.887 -3.310 -8.000 1.00 0.00 C ATOM 746 CG TRP B 33 -1.528 -2.965 -9.304 1.00 0.00 C ATOM 747 CD1 TRP B 33 -1.200 -1.899 -10.057 1.00 0.00 C ATOM 748 CD2 TRP B 33 -2.589 -3.663 -10.020 1.00 0.00 C ATOM 749 NE1 TRP B 33 -1.992 -1.886 -11.190 1.00 0.00 N ATOM 750 CE2 TRP B 33 -2.865 -2.955 -11.213 1.00 0.00 C ATOM 751 CE3 TRP B 33 -3.332 -4.827 -9.753 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -3.844 -3.385 -12.110 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -4.318 -5.264 -10.655 1.00 0.00 C ATOM 754 CH2 TRP B 33 -4.573 -4.543 -11.830 1.00 0.00 C ATOM 0 H TRP B 33 -0.221 -3.666 -5.734 1.00 0.00 H new ATOM 0 HA TRP B 33 -0.806 -1.293 -7.160 1.00 0.00 H new ATOM 0 HB2 TRP B 33 0.196 -3.353 -8.116 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -1.212 -4.298 -7.674 1.00 0.00 H new ATOM 0 HD1 TRP B 33 -0.440 -1.171 -9.815 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -1.938 -1.174 -11.919 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -3.144 -5.388 -8.850 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -4.036 -2.826 -13.014 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -4.882 -6.160 -10.442 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -5.333 -4.883 -12.518 1.00 0.00 H new ATOM 765 N GLU B 34 -3.434 -2.811 -6.072 1.00 0.00 N ATOM 766 CA GLU B 34 -4.912 -2.705 -5.966 1.00 0.00 C ATOM 767 C GLU B 34 -5.290 -1.957 -4.684 1.00 0.00 C ATOM 768 O GLU B 34 -6.403 -1.495 -4.528 1.00 0.00 O ATOM 769 CB GLU B 34 -5.381 -4.155 -5.928 1.00 0.00 C ATOM 770 CG GLU B 34 -4.911 -4.855 -7.205 1.00 0.00 C ATOM 771 CD GLU B 34 -4.667 -6.337 -6.915 1.00 0.00 C ATOM 772 OE1 GLU B 34 -5.287 -6.852 -5.998 1.00 0.00 O ATOM 773 OE2 GLU B 34 -3.866 -6.933 -7.615 1.00 0.00 O ATOM 0 H GLU B 34 -3.006 -3.494 -5.447 1.00 0.00 H new ATOM 0 HA GLU B 34 -5.369 -2.151 -6.786 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -4.978 -4.660 -5.050 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -6.467 -4.199 -5.851 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -5.660 -4.746 -7.989 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -3.996 -4.390 -7.572 1.00 0.00 H new ATOM 780 N LYS B 35 -4.363 -1.821 -3.774 1.00 0.00 N ATOM 781 CA LYS B 35 -4.658 -1.085 -2.511 1.00 0.00 C ATOM 782 C LYS B 35 -4.255 0.382 -2.674 1.00 0.00 C ATOM 783 O LYS B 35 -4.860 1.274 -2.114 1.00 0.00 O ATOM 784 CB LYS B 35 -3.800 -1.761 -1.440 1.00 0.00 C ATOM 785 CG LYS B 35 -4.135 -3.252 -1.378 1.00 0.00 C ATOM 786 CD LYS B 35 -3.307 -3.915 -0.276 1.00 0.00 C ATOM 787 CE LYS B 35 -4.013 -5.186 0.200 1.00 0.00 C ATOM 788 NZ LYS B 35 -3.137 -5.726 1.280 1.00 0.00 N ATOM 0 H LYS B 35 -3.414 -2.188 -3.851 1.00 0.00 H new ATOM 0 HA LYS B 35 -5.716 -1.109 -2.249 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -2.743 -1.625 -1.668 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -3.979 -1.297 -0.470 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -5.198 -3.389 -1.181 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -3.926 -3.723 -2.338 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -2.312 -4.157 -0.650 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -3.175 -3.226 0.558 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -5.013 -4.967 0.574 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -4.127 -5.903 -0.613 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -3.478 -6.666 1.566 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -2.161 -5.803 0.929 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -3.161 -5.085 2.099 1.00 0.00 H new ATOM 802 N ARG B 36 -3.234 0.634 -3.449 1.00 0.00 N ATOM 803 CA ARG B 36 -2.783 2.037 -3.668 1.00 0.00 C ATOM 804 C ARG B 36 -3.764 2.755 -4.598 1.00 0.00 C ATOM 805 O ARG B 36 -4.193 3.861 -4.331 1.00 0.00 O ATOM 806 CB ARG B 36 -1.404 1.904 -4.324 1.00 0.00 C ATOM 807 CG ARG B 36 -1.052 3.193 -5.073 1.00 0.00 C ATOM 808 CD ARG B 36 -0.845 4.329 -4.071 1.00 0.00 C ATOM 809 NE ARG B 36 0.549 4.151 -3.576 1.00 0.00 N ATOM 810 CZ ARG B 36 1.172 5.140 -2.995 1.00 0.00 C ATOM 811 NH1 ARG B 36 0.594 6.307 -2.885 1.00 0.00 N ATOM 812 NH2 ARG B 36 2.376 4.964 -2.523 1.00 0.00 N ATOM 0 H ARG B 36 -2.691 -0.076 -3.941 1.00 0.00 H new ATOM 0 HA ARG B 36 -2.737 2.617 -2.746 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -0.650 1.698 -3.565 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -1.401 1.060 -5.014 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -0.148 3.047 -5.664 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.850 3.450 -5.770 1.00 0.00 H new ATOM 0 HD2 ARG B 36 -0.975 5.302 -4.544 1.00 0.00 H new ATOM 0 HD3 ARG B 36 -1.565 4.272 -3.255 1.00 0.00 H new ATOM 0 HE ARG B 36 1.018 3.253 -3.692 1.00 0.00 H new ATOM 0 HH11 ARG B 36 -0.347 6.447 -3.254 1.00 0.00 H new ATOM 0 HH12 ARG B 36 1.084 7.078 -2.430 1.00 0.00 H new ATOM 0 HH21 ARG B 36 2.829 4.054 -2.608 1.00 0.00 H new ATOM 0 HH22 ARG B 36 2.864 5.736 -2.069 1.00 0.00 H new ATOM 826 N ILE B 37 -4.125 2.131 -5.687 1.00 0.00 N ATOM 827 CA ILE B 37 -5.080 2.773 -6.633 1.00 0.00 C ATOM 828 C ILE B 37 -6.220 3.436 -5.856 1.00 0.00 C ATOM 829 O ILE B 37 -6.445 4.625 -5.959 1.00 0.00 O ATOM 830 CB ILE B 37 -5.616 1.630 -7.495 1.00 0.00 C ATOM 831 CG1 ILE B 37 -4.538 1.191 -8.490 1.00 0.00 C ATOM 832 CG2 ILE B 37 -6.854 2.105 -8.257 1.00 0.00 C ATOM 833 CD1 ILE B 37 -5.114 0.132 -9.433 1.00 0.00 C ATOM 0 H ILE B 37 -3.799 1.204 -5.962 1.00 0.00 H new ATOM 0 HA ILE B 37 -4.607 3.549 -7.235 1.00 0.00 H new ATOM 0 HB ILE B 37 -5.884 0.788 -6.857 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -4.185 2.049 -9.062 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -3.677 0.788 -7.956 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -7.237 1.291 -8.872 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -7.621 2.416 -7.548 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -6.587 2.947 -8.895 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -4.347 -0.180 -10.141 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -5.445 -0.730 -8.853 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -5.961 0.551 -9.977 1.00 0.00 H new ATOM 845 N ALA B 38 -6.938 2.676 -5.075 1.00 0.00 N ATOM 846 CA ALA B 38 -8.056 3.268 -4.289 1.00 0.00 C ATOM 847 C ALA B 38 -7.585 4.555 -3.609 1.00 0.00 C ATOM 848 O ALA B 38 -8.273 5.557 -3.607 1.00 0.00 O ATOM 849 CB ALA B 38 -8.416 2.207 -3.248 1.00 0.00 C ATOM 0 H ALA B 38 -6.799 1.674 -4.948 1.00 0.00 H new ATOM 0 HA ALA B 38 -8.913 3.528 -4.911 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.235 2.570 -2.627 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -8.722 1.291 -3.753 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -7.548 2.003 -2.621 1.00 0.00 H new ATOM 855 N TYR B 39 -6.413 4.534 -3.035 1.00 0.00 N ATOM 856 CA TYR B 39 -5.888 5.756 -2.359 1.00 0.00 C ATOM 857 C TYR B 39 -5.546 6.823 -3.402 1.00 0.00 C ATOM 858 O TYR B 39 -6.143 7.880 -3.443 1.00 0.00 O ATOM 859 CB TYR B 39 -4.626 5.293 -1.633 1.00 0.00 C ATOM 860 CG TYR B 39 -4.100 6.412 -0.766 1.00 0.00 C ATOM 861 CD1 TYR B 39 -4.726 6.709 0.451 1.00 0.00 C ATOM 862 CD2 TYR B 39 -2.985 7.154 -1.179 1.00 0.00 C ATOM 863 CE1 TYR B 39 -4.238 7.745 1.254 1.00 0.00 C ATOM 864 CE2 TYR B 39 -2.498 8.191 -0.375 1.00 0.00 C ATOM 865 CZ TYR B 39 -3.124 8.486 0.842 1.00 0.00 C ATOM 866 OH TYR B 39 -2.644 9.508 1.635 1.00 0.00 O ATOM 0 H TYR B 39 -5.795 3.723 -3.005 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.612 6.197 -1.674 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.847 4.418 -1.021 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.868 4.993 -2.356 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -5.586 6.138 0.770 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -2.502 6.926 -2.117 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -4.721 7.973 2.193 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -1.639 8.764 -0.693 1.00 0.00 H new ATOM 0 HH TYR B 39 -1.866 9.919 1.203 1.00 0.00 H new ATOM 876 N ALA B 40 -4.589 6.552 -4.249 1.00 0.00 N ATOM 877 CA ALA B 40 -4.211 7.549 -5.291 1.00 0.00 C ATOM 878 C ALA B 40 -5.428 7.889 -6.155 1.00 0.00 C ATOM 879 O ALA B 40 -5.467 8.908 -6.817 1.00 0.00 O ATOM 880 CB ALA B 40 -3.138 6.857 -6.130 1.00 0.00 C ATOM 0 H ALA B 40 -4.053 5.684 -4.264 1.00 0.00 H new ATOM 0 HA ALA B 40 -3.851 8.483 -4.860 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -2.806 7.528 -6.922 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -2.291 6.598 -5.495 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -3.551 5.950 -6.572 1.00 0.00 H new ATOM 886 N LEU B 41 -6.421 7.043 -6.153 1.00 0.00 N ATOM 887 CA LEU B 41 -7.634 7.313 -6.973 1.00 0.00 C ATOM 888 C LEU B 41 -8.689 8.034 -6.129 1.00 0.00 C ATOM 889 O LEU B 41 -9.490 8.794 -6.635 1.00 0.00 O ATOM 890 CB LEU B 41 -8.138 5.934 -7.401 1.00 0.00 C ATOM 891 CG LEU B 41 -9.256 6.096 -8.434 1.00 0.00 C ATOM 892 CD1 LEU B 41 -10.515 6.626 -7.744 1.00 0.00 C ATOM 893 CD2 LEU B 41 -8.812 7.082 -9.516 1.00 0.00 C ATOM 0 H LEU B 41 -6.444 6.175 -5.618 1.00 0.00 H new ATOM 0 HA LEU B 41 -7.421 7.952 -7.830 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -7.320 5.351 -7.824 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -8.506 5.385 -6.534 1.00 0.00 H new ATOM 0 HG LEU B 41 -9.472 5.130 -8.891 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -11.311 6.742 -8.479 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -10.831 5.923 -6.974 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -10.300 7.592 -7.287 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -9.608 7.198 -10.252 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -8.595 8.048 -9.061 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -7.916 6.704 -10.008 1.00 0.00 H new ATOM 905 N LYS B 42 -8.691 7.803 -4.845 1.00 0.00 N ATOM 906 CA LYS B 42 -9.692 8.478 -3.969 1.00 0.00 C ATOM 907 C LYS B 42 -9.095 9.754 -3.370 1.00 0.00 C ATOM 908 O LYS B 42 -9.786 10.550 -2.764 1.00 0.00 O ATOM 909 CB LYS B 42 -10.002 7.465 -2.865 1.00 0.00 C ATOM 910 CG LYS B 42 -10.789 6.292 -3.454 1.00 0.00 C ATOM 911 CD LYS B 42 -10.942 5.199 -2.394 1.00 0.00 C ATOM 912 CE LYS B 42 -11.825 4.077 -2.943 1.00 0.00 C ATOM 913 NZ LYS B 42 -12.066 3.178 -1.779 1.00 0.00 N ATOM 0 H LYS B 42 -8.044 7.177 -4.364 1.00 0.00 H new ATOM 0 HA LYS B 42 -10.587 8.771 -4.517 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -9.076 7.106 -2.416 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -10.578 7.941 -2.071 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -11.770 6.629 -3.788 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -10.273 5.896 -4.329 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -9.964 4.805 -2.119 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -11.384 5.615 -1.489 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -12.761 4.469 -3.341 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -11.330 3.547 -3.757 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -12.666 2.381 -2.074 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -11.157 2.816 -1.426 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -12.544 3.709 -1.023 1.00 0.00 H new ATOM 927 N ASN B 43 -7.816 9.955 -3.537 1.00 0.00 N ATOM 928 CA ASN B 43 -7.175 11.180 -2.978 1.00 0.00 C ATOM 929 C ASN B 43 -6.469 11.961 -4.091 1.00 0.00 C ATOM 930 O ASN B 43 -5.837 11.391 -4.958 1.00 0.00 O ATOM 931 CB ASN B 43 -6.159 10.663 -1.959 1.00 0.00 C ATOM 932 CG ASN B 43 -6.892 10.215 -0.692 1.00 0.00 C ATOM 933 OD1 ASN B 43 -7.527 11.011 -0.031 1.00 0.00 O ATOM 934 ND2 ASN B 43 -6.830 8.965 -0.325 1.00 0.00 N ATOM 0 H ASN B 43 -7.188 9.325 -4.036 1.00 0.00 H new ATOM 0 HA ASN B 43 -7.899 11.857 -2.525 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -5.596 9.830 -2.381 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -5.439 11.445 -1.718 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -7.315 8.656 0.517 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -6.296 8.296 -0.880 1.00 0.00 H new