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 -50:sc= -0.272 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+ -163:sc=-0.00944 (180deg=-0.319) USER MOD Single : B 43 ASN : amide:sc= 0.111 X(o=0.11,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 7.135 -13.671 -1.045 1.00 0.00 N ATOM 570 CA SER B 24 5.771 -13.332 -0.549 1.00 0.00 C ATOM 571 C SER B 24 5.458 -11.868 -0.856 1.00 0.00 C ATOM 572 O SER B 24 4.397 -11.539 -1.350 1.00 0.00 O ATOM 573 CB SER B 24 5.825 -13.564 0.962 1.00 0.00 C ATOM 574 OG SER B 24 6.759 -12.669 1.546 1.00 0.00 O ATOM 0 HA SER B 24 4.995 -13.934 -1.022 1.00 0.00 H new ATOM 0 HB2 SER B 24 4.838 -13.413 1.399 1.00 0.00 H new ATOM 0 HB3 SER B 24 6.112 -14.594 1.172 1.00 0.00 H new ATOM 0 HG SER B 24 7.607 -12.717 1.058 1.00 0.00 H new ATOM 580 N ARG B 25 6.375 -10.986 -0.570 1.00 0.00 N ATOM 581 CA ARG B 25 6.133 -9.543 -0.849 1.00 0.00 C ATOM 582 C ARG B 25 5.748 -9.351 -2.317 1.00 0.00 C ATOM 583 O ARG B 25 4.769 -8.707 -2.631 1.00 0.00 O ATOM 584 CB ARG B 25 7.464 -8.851 -0.550 1.00 0.00 C ATOM 585 CG ARG B 25 7.834 -9.072 0.918 1.00 0.00 C ATOM 586 CD ARG B 25 9.111 -8.295 1.244 1.00 0.00 C ATOM 587 NE ARG B 25 9.291 -8.458 2.715 1.00 0.00 N ATOM 588 CZ ARG B 25 10.482 -8.361 3.240 1.00 0.00 C ATOM 589 NH1 ARG B 25 11.216 -9.429 3.395 1.00 0.00 N ATOM 590 NH2 ARG B 25 10.937 -7.197 3.612 1.00 0.00 N ATOM 0 H ARG B 25 7.281 -11.202 -0.155 1.00 0.00 H new ATOM 0 HA ARG B 25 5.320 -9.136 -0.248 1.00 0.00 H new ATOM 0 HB2 ARG B 25 8.246 -9.248 -1.197 1.00 0.00 H new ATOM 0 HB3 ARG B 25 7.387 -7.784 -0.760 1.00 0.00 H new ATOM 0 HG2 ARG B 25 7.020 -8.742 1.563 1.00 0.00 H new ATOM 0 HG3 ARG B 25 7.983 -10.134 1.111 1.00 0.00 H new ATOM 0 HD2 ARG B 25 9.966 -8.690 0.695 1.00 0.00 H new ATOM 0 HD3 ARG B 25 9.015 -7.244 0.971 1.00 0.00 H new ATOM 0 HE ARG B 25 8.484 -8.645 3.310 1.00 0.00 H new ATOM 0 HH11 ARG B 25 10.859 -10.340 3.106 1.00 0.00 H new ATOM 0 HH12 ARG B 25 12.147 -9.353 3.805 1.00 0.00 H new ATOM 0 HH21 ARG B 25 10.362 -6.363 3.493 1.00 0.00 H new ATOM 0 HH22 ARG B 25 11.868 -7.121 4.022 1.00 0.00 H new ATOM 604 N ASP B 26 6.509 -9.911 -3.218 1.00 0.00 N ATOM 605 CA ASP B 26 6.184 -9.763 -4.666 1.00 0.00 C ATOM 606 C ASP B 26 4.765 -10.269 -4.943 1.00 0.00 C ATOM 607 O ASP B 26 3.893 -9.518 -5.329 1.00 0.00 O ATOM 608 CB ASP B 26 7.214 -10.626 -5.395 1.00 0.00 C ATOM 609 CG ASP B 26 7.414 -10.092 -6.814 1.00 0.00 C ATOM 610 OD1 ASP B 26 6.497 -9.474 -7.328 1.00 0.00 O ATOM 611 OD2 ASP B 26 8.483 -10.309 -7.363 1.00 0.00 O ATOM 0 H ASP B 26 7.341 -10.464 -3.014 1.00 0.00 H new ATOM 0 HA ASP B 26 6.220 -8.724 -4.993 1.00 0.00 H new ATOM 0 HB2 ASP B 26 8.160 -10.616 -4.854 1.00 0.00 H new ATOM 0 HB3 ASP B 26 6.877 -11.662 -5.429 1.00 0.00 H new ATOM 616 N ARG B 27 4.529 -11.538 -4.745 1.00 0.00 N ATOM 617 CA ARG B 27 3.166 -12.088 -4.996 1.00 0.00 C ATOM 618 C ARG B 27 2.119 -11.245 -4.264 1.00 0.00 C ATOM 619 O ARG B 27 1.097 -10.890 -4.817 1.00 0.00 O ATOM 620 CB ARG B 27 3.203 -13.509 -4.430 1.00 0.00 C ATOM 621 CG ARG B 27 4.139 -14.373 -5.277 1.00 0.00 C ATOM 622 CD ARG B 27 3.488 -14.654 -6.631 1.00 0.00 C ATOM 623 NE ARG B 27 2.197 -15.322 -6.302 1.00 0.00 N ATOM 624 CZ ARG B 27 1.320 -15.544 -7.243 1.00 0.00 C ATOM 625 NH1 ARG B 27 0.280 -14.765 -7.362 1.00 0.00 N ATOM 626 NH2 ARG B 27 1.482 -16.546 -8.063 1.00 0.00 N ATOM 0 H ARG B 27 5.219 -12.216 -4.421 1.00 0.00 H new ATOM 0 HA ARG B 27 2.902 -12.079 -6.053 1.00 0.00 H new ATOM 0 HB2 ARG B 27 3.545 -13.491 -3.395 1.00 0.00 H new ATOM 0 HB3 ARG B 27 2.200 -13.936 -4.427 1.00 0.00 H new ATOM 0 HG2 ARG B 27 5.092 -13.864 -5.419 1.00 0.00 H new ATOM 0 HG3 ARG B 27 4.351 -15.310 -4.762 1.00 0.00 H new ATOM 0 HD2 ARG B 27 3.325 -13.733 -7.190 1.00 0.00 H new ATOM 0 HD3 ARG B 27 4.119 -15.294 -7.248 1.00 0.00 H new ATOM 0 HE ARG B 27 1.999 -15.605 -5.342 1.00 0.00 H new ATOM 0 HH11 ARG B 27 0.153 -13.983 -6.720 1.00 0.00 H new ATOM 0 HH12 ARG B 27 -0.405 -14.938 -8.097 1.00 0.00 H new ATOM 0 HH21 ARG B 27 2.294 -17.156 -7.969 1.00 0.00 H new ATOM 0 HH22 ARG B 27 0.797 -16.719 -8.798 1.00 0.00 H new ATOM 640 N ARG B 28 2.366 -10.920 -3.025 1.00 0.00 N ATOM 641 CA ARG B 28 1.386 -10.096 -2.261 1.00 0.00 C ATOM 642 C ARG B 28 1.471 -8.636 -2.709 1.00 0.00 C ATOM 643 O ARG B 28 0.600 -7.838 -2.427 1.00 0.00 O ATOM 644 CB ARG B 28 1.804 -10.236 -0.795 1.00 0.00 C ATOM 645 CG ARG B 28 1.152 -9.125 0.034 1.00 0.00 C ATOM 646 CD ARG B 28 1.557 -9.277 1.502 1.00 0.00 C ATOM 647 NE ARG B 28 1.601 -7.883 2.032 1.00 0.00 N ATOM 648 CZ ARG B 28 2.606 -7.105 1.738 1.00 0.00 C ATOM 649 NH1 ARG B 28 3.820 -7.585 1.728 1.00 0.00 N ATOM 650 NH2 ARG B 28 2.399 -5.849 1.453 1.00 0.00 N ATOM 0 H ARG B 28 3.203 -11.189 -2.508 1.00 0.00 H new ATOM 0 HA ARG B 28 0.357 -10.420 -2.420 1.00 0.00 H new ATOM 0 HB2 ARG B 28 1.505 -11.212 -0.413 1.00 0.00 H new ATOM 0 HB3 ARG B 28 2.889 -10.179 -0.709 1.00 0.00 H new ATOM 0 HG2 ARG B 28 1.461 -8.149 -0.340 1.00 0.00 H new ATOM 0 HG3 ARG B 28 0.067 -9.174 -0.062 1.00 0.00 H new ATOM 0 HD2 ARG B 28 0.838 -9.886 2.050 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.526 -9.767 1.596 1.00 0.00 H new ATOM 0 HE ARG B 28 0.845 -7.538 2.624 1.00 0.00 H new ATOM 0 HH11 ARG B 28 3.982 -8.567 1.950 1.00 0.00 H new ATOM 0 HH12 ARG B 28 4.607 -6.978 1.498 1.00 0.00 H new ATOM 0 HH21 ARG B 28 1.450 -5.474 1.460 1.00 0.00 H new ATOM 0 HH22 ARG B 28 3.186 -5.242 1.223 1.00 0.00 H new ATOM 664 N ARG B 29 2.516 -8.279 -3.404 1.00 0.00 N ATOM 665 CA ARG B 29 2.660 -6.869 -3.866 1.00 0.00 C ATOM 666 C ARG B 29 1.727 -6.594 -5.047 1.00 0.00 C ATOM 667 O ARG B 29 1.180 -5.517 -5.177 1.00 0.00 O ATOM 668 CB ARG B 29 4.121 -6.737 -4.303 1.00 0.00 C ATOM 669 CG ARG B 29 4.915 -6.009 -3.216 1.00 0.00 C ATOM 670 CD ARG B 29 6.318 -5.691 -3.737 1.00 0.00 C ATOM 671 NE ARG B 29 6.146 -4.475 -4.580 1.00 0.00 N ATOM 672 CZ ARG B 29 5.941 -4.593 -5.863 1.00 0.00 C ATOM 673 NH1 ARG B 29 6.666 -5.420 -6.566 1.00 0.00 N ATOM 674 NH2 ARG B 29 5.011 -3.885 -6.444 1.00 0.00 N ATOM 0 H ARG B 29 3.277 -8.903 -3.672 1.00 0.00 H new ATOM 0 HA ARG B 29 2.400 -6.157 -3.083 1.00 0.00 H new ATOM 0 HB2 ARG B 29 4.549 -7.723 -4.482 1.00 0.00 H new ATOM 0 HB3 ARG B 29 4.182 -6.188 -5.243 1.00 0.00 H new ATOM 0 HG2 ARG B 29 4.404 -5.089 -2.931 1.00 0.00 H new ATOM 0 HG3 ARG B 29 4.979 -6.628 -2.321 1.00 0.00 H new ATOM 0 HD2 ARG B 29 7.012 -5.508 -2.917 1.00 0.00 H new ATOM 0 HD3 ARG B 29 6.722 -6.521 -4.318 1.00 0.00 H new ATOM 0 HE ARG B 29 6.189 -3.549 -4.154 1.00 0.00 H new ATOM 0 HH11 ARG B 29 7.393 -5.974 -6.112 1.00 0.00 H new ATOM 0 HH12 ARG B 29 6.506 -5.513 -7.569 1.00 0.00 H new ATOM 0 HH21 ARG B 29 4.444 -3.239 -5.895 1.00 0.00 H new ATOM 0 HH22 ARG B 29 4.851 -3.978 -7.447 1.00 0.00 H new ATOM 688 N ILE B 30 1.542 -7.552 -5.914 1.00 0.00 N ATOM 689 CA ILE B 30 0.647 -7.325 -7.083 1.00 0.00 C ATOM 690 C ILE B 30 -0.801 -7.158 -6.625 1.00 0.00 C ATOM 691 O ILE B 30 -1.464 -6.214 -6.995 1.00 0.00 O ATOM 692 CB ILE B 30 0.785 -8.563 -7.961 1.00 0.00 C ATOM 693 CG1 ILE B 30 2.254 -8.769 -8.335 1.00 0.00 C ATOM 694 CG2 ILE B 30 -0.043 -8.356 -9.229 1.00 0.00 C ATOM 695 CD1 ILE B 30 2.428 -10.148 -8.974 1.00 0.00 C ATOM 0 H ILE B 30 1.969 -8.477 -5.864 1.00 0.00 H new ATOM 0 HA ILE B 30 0.919 -6.418 -7.622 1.00 0.00 H new ATOM 0 HB ILE B 30 0.430 -9.442 -7.423 1.00 0.00 H new ATOM 0 HG12 ILE B 30 2.577 -7.992 -9.028 1.00 0.00 H new ATOM 0 HG13 ILE B 30 2.882 -8.686 -7.448 1.00 0.00 H new ATOM 0 HG21 ILE B 30 0.045 -9.234 -9.869 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -1.089 -8.206 -8.960 1.00 0.00 H new ATOM 0 HG23 ILE B 30 0.323 -7.479 -9.764 1.00 0.00 H new ATOM 0 HD11 ILE B 30 3.474 -10.296 -9.241 1.00 0.00 H new ATOM 0 HD12 ILE B 30 2.122 -10.918 -8.266 1.00 0.00 H new ATOM 0 HD13 ILE B 30 1.812 -10.214 -9.871 1.00 0.00 H new ATOM 707 N ALA B 31 -1.304 -8.056 -5.824 1.00 0.00 N ATOM 708 CA ALA B 31 -2.713 -7.909 -5.360 1.00 0.00 C ATOM 709 C ALA B 31 -2.938 -6.463 -4.923 1.00 0.00 C ATOM 710 O ALA B 31 -4.000 -5.902 -5.112 1.00 0.00 O ATOM 711 CB ALA B 31 -2.854 -8.866 -4.177 1.00 0.00 C ATOM 0 H ALA B 31 -0.808 -8.876 -5.474 1.00 0.00 H new ATOM 0 HA ALA B 31 -3.444 -8.139 -6.136 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -3.869 -8.811 -3.783 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -2.647 -9.884 -4.506 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -2.146 -8.586 -3.396 1.00 0.00 H new ATOM 717 N ARG B 32 -1.931 -5.846 -4.367 1.00 0.00 N ATOM 718 CA ARG B 32 -2.072 -4.426 -3.950 1.00 0.00 C ATOM 719 C ARG B 32 -2.229 -3.567 -5.203 1.00 0.00 C ATOM 720 O ARG B 32 -2.968 -2.606 -5.231 1.00 0.00 O ATOM 721 CB ARG B 32 -0.769 -4.092 -3.223 1.00 0.00 C ATOM 722 CG ARG B 32 -0.942 -4.337 -1.723 1.00 0.00 C ATOM 723 CD ARG B 32 -0.085 -5.530 -1.296 1.00 0.00 C ATOM 724 NE ARG B 32 -1.054 -6.647 -1.109 1.00 0.00 N ATOM 725 CZ ARG B 32 -1.764 -6.719 -0.017 1.00 0.00 C ATOM 726 NH1 ARG B 32 -1.214 -6.459 1.138 1.00 0.00 N ATOM 727 NH2 ARG B 32 -3.024 -7.051 -0.078 1.00 0.00 N ATOM 0 H ARG B 32 -1.019 -6.265 -4.185 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.936 -4.248 -3.310 1.00 0.00 H new ATOM 0 HB2 ARG B 32 0.044 -4.706 -3.611 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.496 -3.052 -3.403 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -0.651 -3.448 -1.163 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -1.990 -4.529 -1.494 1.00 0.00 H new ATOM 0 HD2 ARG B 32 0.659 -5.774 -2.054 1.00 0.00 H new ATOM 0 HD3 ARG B 32 0.457 -5.318 -0.374 1.00 0.00 H new ATOM 0 HE ARG B 32 -1.162 -7.355 -1.835 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -0.229 -6.199 1.187 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -1.769 -6.515 1.992 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -3.455 -7.255 -0.980 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -3.579 -7.107 0.776 1.00 0.00 H new ATOM 741 N TRP B 33 -1.547 -3.932 -6.252 1.00 0.00 N ATOM 742 CA TRP B 33 -1.652 -3.172 -7.528 1.00 0.00 C ATOM 743 C TRP B 33 -3.118 -2.896 -7.851 1.00 0.00 C ATOM 744 O TRP B 33 -3.448 -1.983 -8.579 1.00 0.00 O ATOM 745 CB TRP B 33 -1.056 -4.106 -8.586 1.00 0.00 C ATOM 746 CG TRP B 33 -1.048 -3.421 -9.911 1.00 0.00 C ATOM 747 CD1 TRP B 33 -0.271 -2.369 -10.217 1.00 0.00 C ATOM 748 CD2 TRP B 33 -1.830 -3.717 -11.105 1.00 0.00 C ATOM 749 NE1 TRP B 33 -0.520 -1.987 -11.522 1.00 0.00 N ATOM 750 CE2 TRP B 33 -1.476 -2.789 -12.112 1.00 0.00 C ATOM 751 CE3 TRP B 33 -2.801 -4.686 -11.410 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -2.064 -2.820 -13.377 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -3.396 -4.721 -12.681 1.00 0.00 C ATOM 754 CH2 TRP B 33 -3.029 -3.790 -13.663 1.00 0.00 C ATOM 0 H TRP B 33 -0.915 -4.732 -6.280 1.00 0.00 H new ATOM 0 HA TRP B 33 -1.140 -2.211 -7.482 1.00 0.00 H new ATOM 0 HB2 TRP B 33 -0.041 -4.389 -8.306 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -1.639 -5.025 -8.644 1.00 0.00 H new ATOM 0 HD1 TRP B 33 0.435 -1.897 -9.550 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -0.055 -1.209 -11.991 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -3.091 -5.409 -10.662 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -1.776 -2.100 -14.129 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -4.141 -5.470 -12.904 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -3.491 -3.822 -14.639 1.00 0.00 H new ATOM 765 N GLU B 34 -3.997 -3.702 -7.332 1.00 0.00 N ATOM 766 CA GLU B 34 -5.442 -3.518 -7.625 1.00 0.00 C ATOM 767 C GLU B 34 -6.197 -3.076 -6.369 1.00 0.00 C ATOM 768 O GLU B 34 -7.290 -2.551 -6.443 1.00 0.00 O ATOM 769 CB GLU B 34 -5.885 -4.900 -8.095 1.00 0.00 C ATOM 770 CG GLU B 34 -5.011 -5.313 -9.282 1.00 0.00 C ATOM 771 CD GLU B 34 -4.806 -6.828 -9.263 1.00 0.00 C ATOM 772 OE1 GLU B 34 -4.816 -7.394 -8.183 1.00 0.00 O ATOM 773 OE2 GLU B 34 -4.643 -7.398 -10.331 1.00 0.00 O ATOM 0 H GLU B 34 -3.776 -4.484 -6.715 1.00 0.00 H new ATOM 0 HA GLU B 34 -5.639 -2.744 -8.366 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -5.791 -5.624 -7.285 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -6.935 -4.882 -8.386 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -5.483 -5.011 -10.217 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -4.048 -4.805 -9.232 1.00 0.00 H new ATOM 780 N LYS B 35 -5.616 -3.265 -5.218 1.00 0.00 N ATOM 781 CA LYS B 35 -6.292 -2.834 -3.961 1.00 0.00 C ATOM 782 C LYS B 35 -5.528 -1.657 -3.347 1.00 0.00 C ATOM 783 O LYS B 35 -5.866 -1.164 -2.289 1.00 0.00 O ATOM 784 CB LYS B 35 -6.243 -4.052 -3.040 1.00 0.00 C ATOM 785 CG LYS B 35 -7.019 -5.206 -3.681 1.00 0.00 C ATOM 786 CD LYS B 35 -8.498 -4.832 -3.781 1.00 0.00 C ATOM 787 CE LYS B 35 -9.303 -6.049 -4.237 1.00 0.00 C ATOM 788 NZ LYS B 35 -10.727 -5.620 -4.149 1.00 0.00 N ATOM 0 H LYS B 35 -4.702 -3.699 -5.092 1.00 0.00 H new ATOM 0 HA LYS B 35 -7.317 -2.503 -4.128 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -5.209 -4.348 -2.865 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -6.673 -3.805 -2.069 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -6.619 -5.421 -4.672 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -6.901 -6.112 -3.087 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -8.862 -4.484 -2.814 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -8.629 -4.011 -4.486 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -9.040 -6.339 -5.254 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -9.110 -6.912 -3.600 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -11.344 -6.402 -4.446 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -10.950 -5.357 -3.168 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -10.882 -4.801 -4.771 1.00 0.00 H new ATOM 802 N ARG B 36 -4.502 -1.203 -4.014 1.00 0.00 N ATOM 803 CA ARG B 36 -3.709 -0.058 -3.491 1.00 0.00 C ATOM 804 C ARG B 36 -3.793 1.112 -4.472 1.00 0.00 C ATOM 805 O ARG B 36 -3.904 2.257 -4.080 1.00 0.00 O ATOM 806 CB ARG B 36 -2.277 -0.584 -3.386 1.00 0.00 C ATOM 807 CG ARG B 36 -2.213 -1.672 -2.309 1.00 0.00 C ATOM 808 CD ARG B 36 -2.936 -1.188 -1.051 1.00 0.00 C ATOM 809 NE ARG B 36 -2.660 -2.227 -0.018 1.00 0.00 N ATOM 810 CZ ARG B 36 -3.000 -2.021 1.226 1.00 0.00 C ATOM 811 NH1 ARG B 36 -4.236 -1.728 1.523 1.00 0.00 N ATOM 812 NH2 ARG B 36 -2.104 -2.106 2.171 1.00 0.00 N ATOM 0 H ARG B 36 -4.178 -1.580 -4.905 1.00 0.00 H new ATOM 0 HA ARG B 36 -4.072 0.305 -2.529 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -1.955 -0.987 -4.346 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -1.596 0.230 -3.137 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -2.674 -2.589 -2.676 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.175 -1.908 -2.076 1.00 0.00 H new ATOM 0 HD2 ARG B 36 -2.568 -0.212 -0.736 1.00 0.00 H new ATOM 0 HD3 ARG B 36 -4.006 -1.083 -1.228 1.00 0.00 H new ATOM 0 HE ARG B 36 -2.205 -3.100 -0.283 1.00 0.00 H new ATOM 0 HH11 ARG B 36 -4.936 -1.660 0.784 1.00 0.00 H new ATOM 0 HH12 ARG B 36 -4.503 -1.567 2.494 1.00 0.00 H new ATOM 0 HH21 ARG B 36 -1.137 -2.333 1.938 1.00 0.00 H new ATOM 0 HH22 ARG B 36 -2.370 -1.945 3.142 1.00 0.00 H new ATOM 826 N ILE B 37 -3.760 0.833 -5.747 1.00 0.00 N ATOM 827 CA ILE B 37 -3.860 1.932 -6.745 1.00 0.00 C ATOM 828 C ILE B 37 -5.037 2.834 -6.374 1.00 0.00 C ATOM 829 O ILE B 37 -5.037 4.020 -6.636 1.00 0.00 O ATOM 830 CB ILE B 37 -4.113 1.239 -8.086 1.00 0.00 C ATOM 831 CG1 ILE B 37 -2.811 0.618 -8.596 1.00 0.00 C ATOM 832 CG2 ILE B 37 -4.622 2.264 -9.102 1.00 0.00 C ATOM 833 CD1 ILE B 37 -3.017 0.093 -10.020 1.00 0.00 C ATOM 0 H ILE B 37 -3.668 -0.105 -6.138 1.00 0.00 H new ATOM 0 HA ILE B 37 -2.965 2.552 -6.783 1.00 0.00 H new ATOM 0 HB ILE B 37 -4.860 0.456 -7.954 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -2.013 1.360 -8.583 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -2.502 -0.195 -7.939 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -4.802 1.771 -10.057 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -5.551 2.705 -8.740 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -3.876 3.048 -9.233 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -2.089 -0.349 -10.383 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -3.803 -0.662 -10.019 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -3.306 0.916 -10.673 1.00 0.00 H new ATOM 845 N ALA B 38 -6.038 2.270 -5.754 1.00 0.00 N ATOM 846 CA ALA B 38 -7.221 3.079 -5.347 1.00 0.00 C ATOM 847 C ALA B 38 -6.776 4.264 -4.484 1.00 0.00 C ATOM 848 O ALA B 38 -7.322 5.345 -4.567 1.00 0.00 O ATOM 849 CB ALA B 38 -8.093 2.118 -4.536 1.00 0.00 C ATOM 0 H ALA B 38 -6.087 1.280 -5.511 1.00 0.00 H new ATOM 0 HA ALA B 38 -7.757 3.493 -6.201 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -8.989 2.638 -4.197 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -8.379 1.271 -5.160 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -7.533 1.759 -3.672 1.00 0.00 H new ATOM 855 N TYR B 39 -5.783 4.066 -3.658 1.00 0.00 N ATOM 856 CA TYR B 39 -5.297 5.179 -2.791 1.00 0.00 C ATOM 857 C TYR B 39 -4.516 6.195 -3.628 1.00 0.00 C ATOM 858 O TYR B 39 -4.891 7.346 -3.737 1.00 0.00 O ATOM 859 CB TYR B 39 -4.375 4.512 -1.771 1.00 0.00 C ATOM 860 CG TYR B 39 -3.948 5.526 -0.737 1.00 0.00 C ATOM 861 CD1 TYR B 39 -2.948 6.456 -1.039 1.00 0.00 C ATOM 862 CD2 TYR B 39 -4.554 5.533 0.526 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.551 7.395 -0.079 1.00 0.00 C ATOM 864 CE2 TYR B 39 -4.157 6.472 1.486 1.00 0.00 C ATOM 865 CZ TYR B 39 -3.156 7.404 1.184 1.00 0.00 C ATOM 866 OH TYR B 39 -2.765 8.328 2.131 1.00 0.00 O ATOM 0 H TYR B 39 -5.287 3.182 -3.546 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.115 5.718 -2.313 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.890 3.681 -1.289 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.500 4.098 -2.272 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.482 6.450 -2.013 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -5.326 4.815 0.759 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.778 8.112 -0.313 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -4.623 6.478 2.460 1.00 0.00 H new ATOM 0 HH TYR B 39 -3.286 8.197 2.951 1.00 0.00 H new ATOM 876 N ALA B 40 -3.432 5.776 -4.219 1.00 0.00 N ATOM 877 CA ALA B 40 -2.620 6.712 -5.049 1.00 0.00 C ATOM 878 C ALA B 40 -3.476 7.316 -6.166 1.00 0.00 C ATOM 879 O ALA B 40 -3.114 8.307 -6.770 1.00 0.00 O ATOM 880 CB ALA B 40 -1.503 5.850 -5.638 1.00 0.00 C ATOM 0 H ALA B 40 -3.072 4.823 -4.163 1.00 0.00 H new ATOM 0 HA ALA B 40 -2.230 7.546 -4.465 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -0.859 6.467 -6.264 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -0.915 5.415 -4.830 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -1.938 5.052 -6.240 1.00 0.00 H new ATOM 886 N LEU B 41 -4.607 6.728 -6.447 1.00 0.00 N ATOM 887 CA LEU B 41 -5.480 7.274 -7.526 1.00 0.00 C ATOM 888 C LEU B 41 -6.594 8.132 -6.922 1.00 0.00 C ATOM 889 O LEU B 41 -6.902 9.201 -7.411 1.00 0.00 O ATOM 890 CB LEU B 41 -6.064 6.046 -8.224 1.00 0.00 C ATOM 891 CG LEU B 41 -7.077 6.495 -9.279 1.00 0.00 C ATOM 892 CD1 LEU B 41 -6.366 6.681 -10.621 1.00 0.00 C ATOM 893 CD2 LEU B 41 -8.168 5.431 -9.424 1.00 0.00 C ATOM 0 H LEU B 41 -4.964 5.896 -5.978 1.00 0.00 H new ATOM 0 HA LEU B 41 -4.931 7.912 -8.219 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -5.268 5.467 -8.692 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -6.546 5.395 -7.495 1.00 0.00 H new ATOM 0 HG LEU B 41 -7.528 7.439 -8.972 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -7.087 7.001 -11.373 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -5.588 7.438 -10.519 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -5.916 5.737 -10.928 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -8.890 5.750 -10.176 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -7.717 4.487 -9.732 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -8.675 5.297 -8.468 1.00 0.00 H new ATOM 905 N LYS B 42 -7.201 7.673 -5.862 1.00 0.00 N ATOM 906 CA LYS B 42 -8.293 8.466 -5.230 1.00 0.00 C ATOM 907 C LYS B 42 -7.710 9.693 -4.524 1.00 0.00 C ATOM 908 O LYS B 42 -8.411 10.638 -4.218 1.00 0.00 O ATOM 909 CB LYS B 42 -8.938 7.519 -4.216 1.00 0.00 C ATOM 910 CG LYS B 42 -10.023 8.267 -3.439 1.00 0.00 C ATOM 911 CD LYS B 42 -10.471 7.421 -2.245 1.00 0.00 C ATOM 912 CE LYS B 42 -11.694 8.069 -1.591 1.00 0.00 C ATOM 913 NZ LYS B 42 -11.160 9.269 -0.888 1.00 0.00 N ATOM 0 H LYS B 42 -6.989 6.785 -5.407 1.00 0.00 H new ATOM 0 HA LYS B 42 -9.015 8.831 -5.960 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -9.370 6.659 -4.729 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -8.183 7.135 -3.530 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -9.641 9.228 -3.094 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -10.872 8.476 -4.089 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -10.713 6.410 -2.572 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -9.660 7.336 -1.521 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -12.440 8.346 -2.336 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -12.178 7.385 -0.894 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -11.857 9.602 -0.191 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -10.275 9.021 -0.401 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -10.975 10.023 -1.580 1.00 0.00 H new ATOM 927 N ASN B 43 -6.431 9.687 -4.265 1.00 0.00 N ATOM 928 CA ASN B 43 -5.801 10.852 -3.581 1.00 0.00 C ATOM 929 C ASN B 43 -4.828 11.558 -4.530 1.00 0.00 C ATOM 930 O ASN B 43 -4.022 10.930 -5.187 1.00 0.00 O ATOM 931 CB ASN B 43 -5.051 10.252 -2.391 1.00 0.00 C ATOM 932 CG ASN B 43 -6.052 9.616 -1.425 1.00 0.00 C ATOM 933 OD1 ASN B 43 -6.985 10.260 -0.987 1.00 0.00 O ATOM 934 ND2 ASN B 43 -5.898 8.370 -1.072 1.00 0.00 N ATOM 0 H ASN B 43 -5.794 8.925 -4.498 1.00 0.00 H new ATOM 0 HA ASN B 43 -6.534 11.595 -3.268 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.338 9.504 -2.737 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.478 11.026 -1.880 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -6.560 7.937 -0.429 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -5.115 7.829 -1.439 1.00 0.00 H new