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= 0.0392 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+ -121:sc=-0.00309 (180deg=-0.211) USER MOD Single : B 43 ASN : amide:sc= 0.12 X(o=0.12,f=-0.074) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 8.186 -12.951 0.942 1.00 0.00 N ATOM 570 CA SER B 24 6.696 -13.030 0.934 1.00 0.00 C ATOM 571 C SER B 24 6.096 -11.651 0.647 1.00 0.00 C ATOM 572 O SER B 24 4.931 -11.525 0.329 1.00 0.00 O ATOM 573 CB SER B 24 6.318 -13.500 2.338 1.00 0.00 C ATOM 574 OG SER B 24 6.595 -12.468 3.274 1.00 0.00 O ATOM 0 HA SER B 24 6.321 -13.705 0.165 1.00 0.00 H new ATOM 0 HB2 SER B 24 5.261 -13.763 2.373 1.00 0.00 H new ATOM 0 HB3 SER B 24 6.878 -14.399 2.595 1.00 0.00 H new ATOM 0 HG SER B 24 7.452 -12.048 3.053 1.00 0.00 H new ATOM 580 N ARG B 25 6.884 -10.618 0.758 1.00 0.00 N ATOM 581 CA ARG B 25 6.359 -9.248 0.491 1.00 0.00 C ATOM 582 C ARG B 25 6.216 -9.020 -1.016 1.00 0.00 C ATOM 583 O ARG B 25 5.366 -8.274 -1.462 1.00 0.00 O ATOM 584 CB ARG B 25 7.405 -8.302 1.081 1.00 0.00 C ATOM 585 CG ARG B 25 6.800 -6.904 1.234 1.00 0.00 C ATOM 586 CD ARG B 25 7.806 -5.987 1.935 1.00 0.00 C ATOM 587 NE ARG B 25 7.650 -6.286 3.386 1.00 0.00 N ATOM 588 CZ ARG B 25 8.351 -5.627 4.267 1.00 0.00 C ATOM 589 NH1 ARG B 25 8.841 -4.456 3.967 1.00 0.00 N ATOM 590 NH2 ARG B 25 8.561 -6.139 5.449 1.00 0.00 N ATOM 0 H ARG B 25 7.868 -10.662 1.022 1.00 0.00 H new ATOM 0 HA ARG B 25 5.374 -9.090 0.929 1.00 0.00 H new ATOM 0 HB2 ARG B 25 7.741 -8.673 2.049 1.00 0.00 H new ATOM 0 HB3 ARG B 25 8.281 -8.262 0.434 1.00 0.00 H new ATOM 0 HG2 ARG B 25 6.542 -6.498 0.256 1.00 0.00 H new ATOM 0 HG3 ARG B 25 5.876 -6.957 1.811 1.00 0.00 H new ATOM 0 HD2 ARG B 25 8.823 -6.185 1.598 1.00 0.00 H new ATOM 0 HD3 ARG B 25 7.599 -4.938 1.723 1.00 0.00 H new ATOM 0 HE ARG B 25 6.995 -7.006 3.691 1.00 0.00 H new ATOM 0 HH11 ARG B 25 8.676 -4.055 3.044 1.00 0.00 H new ATOM 0 HH12 ARG B 25 9.389 -3.941 4.656 1.00 0.00 H new ATOM 0 HH21 ARG B 25 8.177 -7.054 5.684 1.00 0.00 H new ATOM 0 HH22 ARG B 25 9.109 -5.624 6.138 1.00 0.00 H new ATOM 604 N ASP B 26 7.039 -9.656 -1.805 1.00 0.00 N ATOM 605 CA ASP B 26 6.947 -9.474 -3.283 1.00 0.00 C ATOM 606 C ASP B 26 5.583 -9.949 -3.789 1.00 0.00 C ATOM 607 O ASP B 26 4.877 -9.229 -4.467 1.00 0.00 O ATOM 608 CB ASP B 26 8.066 -10.339 -3.861 1.00 0.00 C ATOM 609 CG ASP B 26 9.422 -9.742 -3.480 1.00 0.00 C ATOM 610 OD1 ASP B 26 9.592 -8.548 -3.657 1.00 0.00 O ATOM 611 OD2 ASP B 26 10.268 -10.491 -3.019 1.00 0.00 O ATOM 0 H ASP B 26 7.771 -10.293 -1.491 1.00 0.00 H new ATOM 0 HA ASP B 26 7.049 -8.430 -3.578 1.00 0.00 H new ATOM 0 HB2 ASP B 26 7.986 -11.358 -3.481 1.00 0.00 H new ATOM 0 HB3 ASP B 26 7.973 -10.395 -4.946 1.00 0.00 H new ATOM 616 N ARG B 27 5.203 -11.154 -3.464 1.00 0.00 N ATOM 617 CA ARG B 27 3.881 -11.663 -3.926 1.00 0.00 C ATOM 618 C ARG B 27 2.767 -10.768 -3.383 1.00 0.00 C ATOM 619 O ARG B 27 1.916 -10.304 -4.117 1.00 0.00 O ATOM 620 CB ARG B 27 3.772 -13.071 -3.344 1.00 0.00 C ATOM 621 CG ARG B 27 2.518 -13.753 -3.894 1.00 0.00 C ATOM 622 CD ARG B 27 2.438 -15.182 -3.353 1.00 0.00 C ATOM 623 NE ARG B 27 3.680 -15.844 -3.842 1.00 0.00 N ATOM 624 CZ ARG B 27 3.738 -16.299 -5.065 1.00 0.00 C ATOM 625 NH1 ARG B 27 4.619 -15.820 -5.899 1.00 0.00 N ATOM 626 NH2 ARG B 27 2.915 -17.236 -5.451 1.00 0.00 N ATOM 0 H ARG B 27 5.749 -11.806 -2.901 1.00 0.00 H new ATOM 0 HA ARG B 27 3.791 -11.668 -5.012 1.00 0.00 H new ATOM 0 HB2 ARG B 27 4.658 -13.652 -3.601 1.00 0.00 H new ATOM 0 HB3 ARG B 27 3.726 -13.024 -2.256 1.00 0.00 H new ATOM 0 HG2 ARG B 27 1.629 -13.192 -3.604 1.00 0.00 H new ATOM 0 HG3 ARG B 27 2.546 -13.766 -4.984 1.00 0.00 H new ATOM 0 HD2 ARG B 27 2.388 -15.191 -2.264 1.00 0.00 H new ATOM 0 HD3 ARG B 27 1.547 -15.694 -3.717 1.00 0.00 H new ATOM 0 HE ARG B 27 4.484 -15.942 -3.222 1.00 0.00 H new ATOM 0 HH11 ARG B 27 5.263 -15.090 -5.596 1.00 0.00 H new ATOM 0 HH12 ARG B 27 4.664 -16.176 -6.854 1.00 0.00 H new ATOM 0 HH21 ARG B 27 2.228 -17.612 -4.798 1.00 0.00 H new ATOM 0 HH22 ARG B 27 2.959 -17.592 -6.406 1.00 0.00 H new ATOM 640 N ARG B 28 2.771 -10.515 -2.103 1.00 0.00 N ATOM 641 CA ARG B 28 1.717 -9.641 -1.516 1.00 0.00 C ATOM 642 C ARG B 28 1.848 -8.226 -2.082 1.00 0.00 C ATOM 643 O ARG B 28 0.875 -7.513 -2.228 1.00 0.00 O ATOM 644 CB ARG B 28 1.984 -9.646 -0.012 1.00 0.00 C ATOM 645 CG ARG B 28 0.854 -8.908 0.709 1.00 0.00 C ATOM 646 CD ARG B 28 1.407 -8.218 1.958 1.00 0.00 C ATOM 647 NE ARG B 28 0.440 -7.121 2.247 1.00 0.00 N ATOM 648 CZ ARG B 28 0.826 -5.875 2.179 1.00 0.00 C ATOM 649 NH1 ARG B 28 1.766 -5.529 1.345 1.00 0.00 N ATOM 650 NH2 ARG B 28 0.270 -4.978 2.946 1.00 0.00 N ATOM 0 H ARG B 28 3.457 -10.875 -1.440 1.00 0.00 H new ATOM 0 HA ARG B 28 0.710 -9.990 -1.745 1.00 0.00 H new ATOM 0 HB2 ARG B 28 2.054 -10.671 0.352 1.00 0.00 H new ATOM 0 HB3 ARG B 28 2.940 -9.166 0.200 1.00 0.00 H new ATOM 0 HG2 ARG B 28 0.404 -8.171 0.043 1.00 0.00 H new ATOM 0 HG3 ARG B 28 0.067 -9.609 0.987 1.00 0.00 H new ATOM 0 HD2 ARG B 28 1.479 -8.913 2.795 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.409 -7.826 1.783 1.00 0.00 H new ATOM 0 HE ARG B 28 -0.523 -7.343 2.498 1.00 0.00 H new ATOM 0 HH11 ARG B 28 2.200 -6.231 0.746 1.00 0.00 H new ATOM 0 HH12 ARG B 28 2.068 -4.556 1.292 1.00 0.00 H new ATOM 0 HH21 ARG B 28 -0.466 -5.250 3.598 1.00 0.00 H new ATOM 0 HH22 ARG B 28 0.571 -4.005 2.893 1.00 0.00 H new ATOM 664 N ARG B 29 3.045 -7.817 -2.407 1.00 0.00 N ATOM 665 CA ARG B 29 3.232 -6.450 -2.969 1.00 0.00 C ATOM 666 C ARG B 29 2.279 -6.242 -4.146 1.00 0.00 C ATOM 667 O ARG B 29 1.778 -5.157 -4.369 1.00 0.00 O ATOM 668 CB ARG B 29 4.685 -6.407 -3.444 1.00 0.00 C ATOM 669 CG ARG B 29 5.507 -5.546 -2.485 1.00 0.00 C ATOM 670 CD ARG B 29 6.570 -4.774 -3.272 1.00 0.00 C ATOM 671 NE ARG B 29 7.315 -5.815 -4.035 1.00 0.00 N ATOM 672 CZ ARG B 29 8.517 -5.566 -4.483 1.00 0.00 C ATOM 673 NH1 ARG B 29 9.067 -4.399 -4.277 1.00 0.00 N ATOM 674 NH2 ARG B 29 9.170 -6.486 -5.139 1.00 0.00 N ATOM 0 H ARG B 29 3.897 -8.368 -2.308 1.00 0.00 H new ATOM 0 HA ARG B 29 3.023 -5.668 -2.239 1.00 0.00 H new ATOM 0 HB2 ARG B 29 5.095 -7.416 -3.487 1.00 0.00 H new ATOM 0 HB3 ARG B 29 4.737 -5.998 -4.453 1.00 0.00 H new ATOM 0 HG2 ARG B 29 4.856 -4.851 -1.955 1.00 0.00 H new ATOM 0 HG3 ARG B 29 5.982 -6.175 -1.732 1.00 0.00 H new ATOM 0 HD2 ARG B 29 6.114 -4.045 -3.941 1.00 0.00 H new ATOM 0 HD3 ARG B 29 7.233 -4.223 -2.605 1.00 0.00 H new ATOM 0 HE ARG B 29 6.886 -6.724 -4.208 1.00 0.00 H new ATOM 0 HH11 ARG B 29 8.558 -3.679 -3.765 1.00 0.00 H new ATOM 0 HH12 ARG B 29 10.005 -4.208 -4.628 1.00 0.00 H new ATOM 0 HH21 ARG B 29 8.742 -7.398 -5.301 1.00 0.00 H new ATOM 0 HH22 ARG B 29 10.108 -6.293 -5.489 1.00 0.00 H new ATOM 688 N ILE B 30 2.021 -7.275 -4.901 1.00 0.00 N ATOM 689 CA ILE B 30 1.098 -7.133 -6.060 1.00 0.00 C ATOM 690 C ILE B 30 -0.345 -7.011 -5.573 1.00 0.00 C ATOM 691 O ILE B 30 -1.086 -6.168 -6.023 1.00 0.00 O ATOM 692 CB ILE B 30 1.278 -8.399 -6.889 1.00 0.00 C ATOM 693 CG1 ILE B 30 2.731 -8.501 -7.356 1.00 0.00 C ATOM 694 CG2 ILE B 30 0.351 -8.329 -8.104 1.00 0.00 C ATOM 695 CD1 ILE B 30 2.957 -9.858 -8.030 1.00 0.00 C ATOM 0 H ILE B 30 2.409 -8.208 -4.765 1.00 0.00 H new ATOM 0 HA ILE B 30 1.316 -6.239 -6.645 1.00 0.00 H new ATOM 0 HB ILE B 30 1.034 -9.275 -6.288 1.00 0.00 H new ATOM 0 HG12 ILE B 30 2.957 -7.694 -8.053 1.00 0.00 H new ATOM 0 HG13 ILE B 30 3.406 -8.388 -6.507 1.00 0.00 H new ATOM 0 HG21 ILE B 30 0.471 -9.230 -8.705 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -0.683 -8.251 -7.769 1.00 0.00 H new ATOM 0 HG23 ILE B 30 0.604 -7.455 -8.705 1.00 0.00 H new ATOM 0 HD11 ILE B 30 3.992 -9.931 -8.363 1.00 0.00 H new ATOM 0 HD12 ILE B 30 2.747 -10.657 -7.319 1.00 0.00 H new ATOM 0 HD13 ILE B 30 2.292 -9.953 -8.889 1.00 0.00 H new ATOM 707 N ALA B 31 -0.759 -7.836 -4.651 1.00 0.00 N ATOM 708 CA ALA B 31 -2.158 -7.721 -4.153 1.00 0.00 C ATOM 709 C ALA B 31 -2.440 -6.258 -3.823 1.00 0.00 C ATOM 710 O ALA B 31 -3.564 -5.802 -3.875 1.00 0.00 O ATOM 711 CB ALA B 31 -2.217 -8.587 -2.895 1.00 0.00 C ATOM 0 H ALA B 31 -0.198 -8.575 -4.226 1.00 0.00 H new ATOM 0 HA ALA B 31 -2.899 -8.047 -4.883 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -3.222 -8.549 -2.474 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -1.969 -9.617 -3.151 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -1.502 -8.213 -2.162 1.00 0.00 H new ATOM 717 N ARG B 32 -1.415 -5.513 -3.510 1.00 0.00 N ATOM 718 CA ARG B 32 -1.616 -4.072 -3.208 1.00 0.00 C ATOM 719 C ARG B 32 -1.929 -3.342 -4.514 1.00 0.00 C ATOM 720 O ARG B 32 -2.635 -2.355 -4.535 1.00 0.00 O ATOM 721 CB ARG B 32 -0.295 -3.591 -2.611 1.00 0.00 C ATOM 722 CG ARG B 32 0.107 -4.504 -1.451 1.00 0.00 C ATOM 723 CD ARG B 32 -0.844 -4.279 -0.273 1.00 0.00 C ATOM 724 NE ARG B 32 -1.797 -5.423 -0.331 1.00 0.00 N ATOM 725 CZ ARG B 32 -2.735 -5.537 0.569 1.00 0.00 C ATOM 726 NH1 ARG B 32 -3.197 -4.474 1.169 1.00 0.00 N ATOM 727 NH2 ARG B 32 -3.213 -6.714 0.868 1.00 0.00 N ATOM 0 H ARG B 32 -0.451 -5.841 -3.451 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.439 -3.889 -2.518 1.00 0.00 H new ATOM 0 HB2 ARG B 32 0.483 -3.593 -3.375 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.395 -2.564 -2.261 1.00 0.00 H new ATOM 0 HG2 ARG B 32 0.073 -5.547 -1.766 1.00 0.00 H new ATOM 0 HG3 ARG B 32 1.133 -4.296 -1.149 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -0.304 -4.261 0.674 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -1.365 -3.325 -0.361 1.00 0.00 H new ATOM 0 HE ARG B 32 -1.716 -6.117 -1.074 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -2.825 -3.554 0.934 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -3.930 -4.564 1.872 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -2.853 -7.545 0.398 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -3.946 -6.803 1.572 1.00 0.00 H new ATOM 741 N TRP B 33 -1.431 -3.847 -5.611 1.00 0.00 N ATOM 742 CA TRP B 33 -1.722 -3.216 -6.928 1.00 0.00 C ATOM 743 C TRP B 33 -3.227 -3.003 -7.055 1.00 0.00 C ATOM 744 O TRP B 33 -3.695 -2.162 -7.795 1.00 0.00 O ATOM 745 CB TRP B 33 -1.252 -4.241 -7.966 1.00 0.00 C ATOM 746 CG TRP B 33 -1.682 -3.803 -9.326 1.00 0.00 C ATOM 747 CD1 TRP B 33 -1.203 -2.721 -9.964 1.00 0.00 C ATOM 748 CD2 TRP B 33 -2.660 -4.408 -10.220 1.00 0.00 C ATOM 749 NE1 TRP B 33 -1.822 -2.611 -11.196 1.00 0.00 N ATOM 750 CE2 TRP B 33 -2.729 -3.631 -11.400 1.00 0.00 C ATOM 751 CE3 TRP B 33 -3.486 -5.541 -10.125 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -3.587 -3.965 -12.448 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -4.350 -5.881 -11.178 1.00 0.00 C ATOM 754 CH2 TRP B 33 -4.401 -5.093 -12.337 1.00 0.00 C ATOM 0 H TRP B 33 -0.833 -4.672 -5.650 1.00 0.00 H new ATOM 0 HA TRP B 33 -1.231 -2.251 -7.054 1.00 0.00 H new ATOM 0 HB2 TRP B 33 -0.167 -4.340 -7.930 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -1.669 -5.222 -7.739 1.00 0.00 H new ATOM 0 HD1 TRP B 33 -0.455 -2.046 -9.577 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -1.632 -1.869 -11.869 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -3.456 -6.154 -9.236 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -3.621 -3.355 -13.339 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -4.979 -6.755 -11.095 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -5.069 -5.359 -13.143 1.00 0.00 H new ATOM 765 N GLU B 34 -3.982 -3.779 -6.331 1.00 0.00 N ATOM 766 CA GLU B 34 -5.462 -3.664 -6.386 1.00 0.00 C ATOM 767 C GLU B 34 -5.982 -2.967 -5.126 1.00 0.00 C ATOM 768 O GLU B 34 -7.165 -2.733 -4.972 1.00 0.00 O ATOM 769 CB GLU B 34 -5.928 -5.116 -6.466 1.00 0.00 C ATOM 770 CG GLU B 34 -5.341 -5.741 -7.733 1.00 0.00 C ATOM 771 CD GLU B 34 -4.906 -7.179 -7.441 1.00 0.00 C ATOM 772 OE1 GLU B 34 -5.069 -7.608 -6.311 1.00 0.00 O ATOM 773 OE2 GLU B 34 -4.417 -7.825 -8.352 1.00 0.00 O ATOM 0 H GLU B 34 -3.631 -4.496 -5.696 1.00 0.00 H new ATOM 0 HA GLU B 34 -5.827 -3.070 -7.224 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -5.602 -5.668 -5.584 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -7.017 -5.164 -6.488 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -6.081 -5.729 -8.533 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -4.489 -5.156 -8.079 1.00 0.00 H new ATOM 780 N LYS B 35 -5.098 -2.614 -4.237 1.00 0.00 N ATOM 781 CA LYS B 35 -5.512 -1.905 -2.997 1.00 0.00 C ATOM 782 C LYS B 35 -4.899 -0.504 -2.999 1.00 0.00 C ATOM 783 O LYS B 35 -5.390 0.405 -2.358 1.00 0.00 O ATOM 784 CB LYS B 35 -4.952 -2.746 -1.848 1.00 0.00 C ATOM 785 CG LYS B 35 -5.638 -4.114 -1.838 1.00 0.00 C ATOM 786 CD LYS B 35 -7.145 -3.927 -1.649 1.00 0.00 C ATOM 787 CE LYS B 35 -7.801 -5.290 -1.415 1.00 0.00 C ATOM 788 NZ LYS B 35 -9.265 -5.008 -1.374 1.00 0.00 N ATOM 0 H LYS B 35 -4.096 -2.788 -4.318 1.00 0.00 H new ATOM 0 HA LYS B 35 -6.593 -1.791 -2.910 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -3.875 -2.868 -1.963 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -5.115 -2.238 -0.898 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -5.440 -4.639 -2.773 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -5.233 -4.730 -1.035 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -7.337 -3.268 -0.802 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -7.577 -3.450 -2.529 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -7.555 -5.989 -2.214 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -7.459 -5.739 -0.482 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -9.785 -5.895 -1.217 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -9.469 -4.345 -0.599 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -9.563 -4.588 -2.277 1.00 0.00 H new ATOM 802 N ARG B 36 -3.833 -0.324 -3.735 1.00 0.00 N ATOM 803 CA ARG B 36 -3.184 1.017 -3.807 1.00 0.00 C ATOM 804 C ARG B 36 -3.970 1.912 -4.763 1.00 0.00 C ATOM 805 O ARG B 36 -4.250 3.057 -4.471 1.00 0.00 O ATOM 806 CB ARG B 36 -1.783 0.760 -4.363 1.00 0.00 C ATOM 807 CG ARG B 36 -1.052 -0.259 -3.489 1.00 0.00 C ATOM 808 CD ARG B 36 0.085 -0.890 -4.295 1.00 0.00 C ATOM 809 NE ARG B 36 1.066 -1.353 -3.276 1.00 0.00 N ATOM 810 CZ ARG B 36 2.190 -1.904 -3.649 1.00 0.00 C ATOM 811 NH1 ARG B 36 2.418 -2.139 -4.914 1.00 0.00 N ATOM 812 NH2 ARG B 36 3.087 -2.222 -2.756 1.00 0.00 N ATOM 0 H ARG B 36 -3.383 -1.051 -4.291 1.00 0.00 H new ATOM 0 HA ARG B 36 -3.149 1.513 -2.837 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -1.851 0.391 -5.386 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -1.220 1.693 -4.397 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -0.656 0.227 -2.597 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.745 -1.029 -3.151 1.00 0.00 H new ATOM 0 HD2 ARG B 36 -0.275 -1.720 -4.903 1.00 0.00 H new ATOM 0 HD3 ARG B 36 0.534 -0.168 -4.976 1.00 0.00 H new ATOM 0 HE ARG B 36 0.860 -1.240 -2.283 1.00 0.00 H new ATOM 0 HH11 ARG B 36 1.717 -1.892 -5.613 1.00 0.00 H new ATOM 0 HH12 ARG B 36 3.297 -2.569 -5.202 1.00 0.00 H new ATOM 0 HH21 ARG B 36 2.910 -2.040 -1.768 1.00 0.00 H new ATOM 0 HH22 ARG B 36 3.965 -2.652 -3.046 1.00 0.00 H new ATOM 826 N ILE B 37 -4.330 1.389 -5.905 1.00 0.00 N ATOM 827 CA ILE B 37 -5.104 2.201 -6.886 1.00 0.00 C ATOM 828 C ILE B 37 -6.177 3.005 -6.154 1.00 0.00 C ATOM 829 O ILE B 37 -6.267 4.206 -6.292 1.00 0.00 O ATOM 830 CB ILE B 37 -5.742 1.180 -7.830 1.00 0.00 C ATOM 831 CG1 ILE B 37 -4.647 0.438 -8.598 1.00 0.00 C ATOM 832 CG2 ILE B 37 -6.656 1.905 -8.820 1.00 0.00 C ATOM 833 CD1 ILE B 37 -5.288 -0.569 -9.557 1.00 0.00 C ATOM 0 H ILE B 37 -4.121 0.435 -6.200 1.00 0.00 H new ATOM 0 HA ILE B 37 -4.481 2.913 -7.427 1.00 0.00 H new ATOM 0 HB ILE B 37 -6.326 0.465 -7.250 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -4.034 1.147 -9.155 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -3.985 -0.077 -7.902 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -7.111 1.179 -9.493 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -7.437 2.433 -8.274 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -6.071 2.620 -9.399 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -4.508 -1.098 -10.104 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -5.882 -1.285 -8.989 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -5.932 -0.042 -10.261 1.00 0.00 H new ATOM 845 N ALA B 38 -6.986 2.351 -5.366 1.00 0.00 N ATOM 846 CA ALA B 38 -8.047 3.086 -4.619 1.00 0.00 C ATOM 847 C ALA B 38 -7.454 4.332 -3.951 1.00 0.00 C ATOM 848 O ALA B 38 -8.011 5.410 -4.021 1.00 0.00 O ATOM 849 CB ALA B 38 -8.546 2.099 -3.565 1.00 0.00 C ATOM 0 H ALA B 38 -6.959 1.344 -5.207 1.00 0.00 H new ATOM 0 HA ALA B 38 -8.852 3.426 -5.271 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.332 2.567 -2.972 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -8.943 1.211 -4.057 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -7.720 1.814 -2.913 1.00 0.00 H new ATOM 855 N TYR B 39 -6.327 4.192 -3.305 1.00 0.00 N ATOM 856 CA TYR B 39 -5.700 5.367 -2.633 1.00 0.00 C ATOM 857 C TYR B 39 -5.144 6.341 -3.677 1.00 0.00 C ATOM 858 O TYR B 39 -5.531 7.490 -3.736 1.00 0.00 O ATOM 859 CB TYR B 39 -4.565 4.782 -1.790 1.00 0.00 C ATOM 860 CG TYR B 39 -4.018 5.851 -0.873 1.00 0.00 C ATOM 861 CD1 TYR B 39 -3.007 6.708 -1.323 1.00 0.00 C ATOM 862 CD2 TYR B 39 -4.521 5.983 0.427 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.499 7.698 -0.473 1.00 0.00 C ATOM 864 CE2 TYR B 39 -4.014 6.973 1.276 1.00 0.00 C ATOM 865 CZ TYR B 39 -3.002 7.831 0.826 1.00 0.00 C ATOM 866 OH TYR B 39 -2.502 8.808 1.664 1.00 0.00 O ATOM 0 H TYR B 39 -5.814 3.315 -3.214 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.414 5.925 -2.027 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.930 3.938 -1.205 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.774 4.403 -2.438 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.619 6.606 -2.326 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -5.300 5.321 0.774 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.719 8.359 -0.820 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -4.403 7.076 2.278 1.00 0.00 H new ATOM 0 HH TYR B 39 -2.961 8.764 2.529 1.00 0.00 H new ATOM 876 N ALA B 40 -4.237 5.887 -4.497 1.00 0.00 N ATOM 877 CA ALA B 40 -3.650 6.784 -5.536 1.00 0.00 C ATOM 878 C ALA B 40 -4.732 7.248 -6.517 1.00 0.00 C ATOM 879 O ALA B 40 -4.556 8.210 -7.238 1.00 0.00 O ATOM 880 CB ALA B 40 -2.609 5.927 -6.255 1.00 0.00 C ATOM 0 H ALA B 40 -3.876 4.933 -4.494 1.00 0.00 H new ATOM 0 HA ALA B 40 -3.212 7.683 -5.102 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -2.130 6.516 -7.037 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -1.857 5.593 -5.541 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -3.097 5.060 -6.701 1.00 0.00 H new ATOM 886 N LEU B 41 -5.847 6.573 -6.549 1.00 0.00 N ATOM 887 CA LEU B 41 -6.937 6.978 -7.483 1.00 0.00 C ATOM 888 C LEU B 41 -7.953 7.860 -6.755 1.00 0.00 C ATOM 889 O LEU B 41 -8.460 8.821 -7.300 1.00 0.00 O ATOM 890 CB LEU B 41 -7.586 5.666 -7.930 1.00 0.00 C ATOM 891 CG LEU B 41 -8.714 5.965 -8.918 1.00 0.00 C ATOM 892 CD1 LEU B 41 -8.230 5.691 -10.343 1.00 0.00 C ATOM 893 CD2 LEU B 41 -9.915 5.070 -8.606 1.00 0.00 C ATOM 0 H LEU B 41 -6.052 5.759 -5.970 1.00 0.00 H new ATOM 0 HA LEU B 41 -6.564 7.555 -8.329 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -6.842 5.020 -8.396 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -7.978 5.129 -7.066 1.00 0.00 H new ATOM 0 HG LEU B 41 -9.007 7.011 -8.829 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -9.034 5.904 -11.048 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -7.374 6.328 -10.565 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -7.937 4.645 -10.433 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -10.720 5.282 -9.310 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -9.622 4.024 -8.695 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -10.260 5.265 -7.591 1.00 0.00 H new ATOM 905 N LYS B 42 -8.253 7.542 -5.526 1.00 0.00 N ATOM 906 CA LYS B 42 -9.235 8.363 -4.762 1.00 0.00 C ATOM 907 C LYS B 42 -8.569 9.642 -4.246 1.00 0.00 C ATOM 908 O LYS B 42 -9.230 10.585 -3.861 1.00 0.00 O ATOM 909 CB LYS B 42 -9.670 7.477 -3.594 1.00 0.00 C ATOM 910 CG LYS B 42 -10.480 6.295 -4.127 1.00 0.00 C ATOM 911 CD LYS B 42 -10.810 5.341 -2.978 1.00 0.00 C ATOM 912 CE LYS B 42 -11.609 4.152 -3.516 1.00 0.00 C ATOM 913 NZ LYS B 42 -12.997 4.669 -3.682 1.00 0.00 N ATOM 0 H LYS B 42 -7.861 6.749 -5.018 1.00 0.00 H new ATOM 0 HA LYS B 42 -10.081 8.671 -5.377 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -8.796 7.118 -3.051 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -10.269 8.054 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -11.399 6.651 -4.593 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -9.914 5.771 -4.897 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -9.892 4.992 -2.506 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -11.384 5.862 -2.212 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -11.203 3.799 -4.464 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -11.581 3.311 -2.824 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -13.650 4.103 -3.103 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -13.036 5.663 -3.377 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -13.275 4.602 -4.682 1.00 0.00 H new ATOM 927 N ASN B 43 -7.264 9.681 -4.239 1.00 0.00 N ATOM 928 CA ASN B 43 -6.558 10.901 -3.750 1.00 0.00 C ATOM 929 C ASN B 43 -5.824 11.584 -4.907 1.00 0.00 C ATOM 930 O ASN B 43 -4.986 10.991 -5.559 1.00 0.00 O ATOM 931 CB ASN B 43 -5.564 10.393 -2.705 1.00 0.00 C ATOM 932 CG ASN B 43 -6.330 9.805 -1.518 1.00 0.00 C ATOM 933 OD1 ASN B 43 -7.193 10.451 -0.956 1.00 0.00 O ATOM 934 ND2 ASN B 43 -6.048 8.598 -1.108 1.00 0.00 N ATOM 0 H ASN B 43 -6.657 8.923 -4.550 1.00 0.00 H new ATOM 0 HA ASN B 43 -7.244 11.637 -3.332 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.914 9.636 -3.143 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.923 11.209 -2.370 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -6.552 8.198 -0.317 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -5.324 8.055 -1.579 1.00 0.00 H new