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 180:sc= 0 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= -2.31 X(o=-2.3,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 8.202 -12.977 0.664 1.00 0.00 N ATOM 570 CA SER B 24 6.721 -12.813 0.681 1.00 0.00 C ATOM 571 C SER B 24 6.352 -11.356 0.394 1.00 0.00 C ATOM 572 O SER B 24 5.406 -11.072 -0.316 1.00 0.00 O ATOM 573 CB SER B 24 6.294 -13.208 2.094 1.00 0.00 C ATOM 574 OG SER B 24 4.878 -13.176 2.188 1.00 0.00 O ATOM 0 HA SER B 24 6.227 -13.422 -0.076 1.00 0.00 H new ATOM 0 HB2 SER B 24 6.662 -14.206 2.331 1.00 0.00 H new ATOM 0 HB3 SER B 24 6.733 -12.526 2.822 1.00 0.00 H new ATOM 0 HG SER B 24 4.604 -13.431 3.094 1.00 0.00 H new ATOM 580 N ARG B 25 7.091 -10.431 0.938 1.00 0.00 N ATOM 581 CA ARG B 25 6.784 -8.994 0.694 1.00 0.00 C ATOM 582 C ARG B 25 6.833 -8.693 -0.806 1.00 0.00 C ATOM 583 O ARG B 25 6.009 -7.969 -1.330 1.00 0.00 O ATOM 584 CB ARG B 25 7.880 -8.224 1.431 1.00 0.00 C ATOM 585 CG ARG B 25 7.623 -6.722 1.302 1.00 0.00 C ATOM 586 CD ARG B 25 8.663 -5.954 2.120 1.00 0.00 C ATOM 587 NE ARG B 25 9.963 -6.238 1.449 1.00 0.00 N ATOM 588 CZ ARG B 25 11.026 -5.555 1.772 1.00 0.00 C ATOM 589 NH1 ARG B 25 11.039 -4.258 1.620 1.00 0.00 N ATOM 590 NH2 ARG B 25 12.076 -6.166 2.248 1.00 0.00 N ATOM 0 H ARG B 25 7.894 -10.607 1.541 1.00 0.00 H new ATOM 0 HA ARG B 25 5.789 -8.718 1.042 1.00 0.00 H new ATOM 0 HB2 ARG B 25 7.897 -8.512 2.482 1.00 0.00 H new ATOM 0 HB3 ARG B 25 8.857 -8.474 1.016 1.00 0.00 H new ATOM 0 HG2 ARG B 25 7.674 -6.422 0.255 1.00 0.00 H new ATOM 0 HG3 ARG B 25 6.619 -6.483 1.653 1.00 0.00 H new ATOM 0 HD2 ARG B 25 8.448 -4.885 2.129 1.00 0.00 H new ATOM 0 HD3 ARG B 25 8.673 -6.286 3.158 1.00 0.00 H new ATOM 0 HE ARG B 25 10.021 -6.966 0.737 1.00 0.00 H new ATOM 0 HH11 ARG B 25 10.218 -3.780 1.249 1.00 0.00 H new ATOM 0 HH12 ARG B 25 11.870 -3.723 1.872 1.00 0.00 H new ATOM 0 HH21 ARG B 25 12.066 -7.179 2.368 1.00 0.00 H new ATOM 0 HH22 ARG B 25 12.907 -5.631 2.500 1.00 0.00 H new ATOM 604 N ASP B 26 7.792 -9.242 -1.500 1.00 0.00 N ATOM 605 CA ASP B 26 7.893 -8.986 -2.966 1.00 0.00 C ATOM 606 C ASP B 26 6.580 -9.353 -3.660 1.00 0.00 C ATOM 607 O ASP B 26 5.873 -8.500 -4.161 1.00 0.00 O ATOM 608 CB ASP B 26 9.029 -9.889 -3.445 1.00 0.00 C ATOM 609 CG ASP B 26 10.370 -9.284 -3.024 1.00 0.00 C ATOM 610 OD1 ASP B 26 10.356 -8.212 -2.444 1.00 0.00 O ATOM 611 OD2 ASP B 26 11.387 -9.903 -3.289 1.00 0.00 O ATOM 0 H ASP B 26 8.510 -9.857 -1.116 1.00 0.00 H new ATOM 0 HA ASP B 26 8.084 -7.937 -3.192 1.00 0.00 H new ATOM 0 HB2 ASP B 26 8.919 -10.887 -3.021 1.00 0.00 H new ATOM 0 HB3 ASP B 26 8.990 -9.997 -4.529 1.00 0.00 H new ATOM 616 N ARG B 27 6.244 -10.614 -3.695 1.00 0.00 N ATOM 617 CA ARG B 27 4.973 -11.025 -4.358 1.00 0.00 C ATOM 618 C ARG B 27 3.808 -10.194 -3.816 1.00 0.00 C ATOM 619 O ARG B 27 2.994 -9.691 -4.563 1.00 0.00 O ATOM 620 CB ARG B 27 4.798 -12.503 -4.010 1.00 0.00 C ATOM 621 CG ARG B 27 4.828 -12.683 -2.492 1.00 0.00 C ATOM 622 CD ARG B 27 4.888 -14.176 -2.163 1.00 0.00 C ATOM 623 NE ARG B 27 6.103 -14.674 -2.869 1.00 0.00 N ATOM 624 CZ ARG B 27 6.269 -15.955 -3.058 1.00 0.00 C ATOM 625 NH1 ARG B 27 5.838 -16.807 -2.168 1.00 0.00 N ATOM 626 NH2 ARG B 27 6.866 -16.383 -4.137 1.00 0.00 N ATOM 0 H ARG B 27 6.792 -11.375 -3.295 1.00 0.00 H new ATOM 0 HA ARG B 27 4.998 -10.869 -5.437 1.00 0.00 H new ATOM 0 HB2 ARG B 27 3.854 -12.871 -4.411 1.00 0.00 H new ATOM 0 HB3 ARG B 27 5.591 -13.091 -4.471 1.00 0.00 H new ATOM 0 HG2 ARG B 27 5.693 -12.171 -2.070 1.00 0.00 H new ATOM 0 HG3 ARG B 27 3.942 -12.235 -2.043 1.00 0.00 H new ATOM 0 HD2 ARG B 27 4.960 -14.341 -1.088 1.00 0.00 H new ATOM 0 HD3 ARG B 27 3.992 -14.693 -2.506 1.00 0.00 H new ATOM 0 HE ARG B 27 6.805 -14.014 -3.204 1.00 0.00 H new ATOM 0 HH11 ARG B 27 5.372 -16.472 -1.325 1.00 0.00 H new ATOM 0 HH12 ARG B 27 5.968 -17.808 -2.315 1.00 0.00 H new ATOM 0 HH21 ARG B 27 7.203 -15.717 -4.832 1.00 0.00 H new ATOM 0 HH22 ARG B 27 6.996 -17.384 -4.285 1.00 0.00 H new ATOM 640 N ARG B 28 3.723 -10.038 -2.522 1.00 0.00 N ATOM 641 CA ARG B 28 2.611 -9.228 -1.951 1.00 0.00 C ATOM 642 C ARG B 28 2.776 -7.767 -2.370 1.00 0.00 C ATOM 643 O ARG B 28 1.815 -7.032 -2.492 1.00 0.00 O ATOM 644 CB ARG B 28 2.738 -9.368 -0.433 1.00 0.00 C ATOM 645 CG ARG B 28 1.520 -8.724 0.236 1.00 0.00 C ATOM 646 CD ARG B 28 1.793 -8.527 1.730 1.00 0.00 C ATOM 647 NE ARG B 28 0.867 -7.433 2.145 1.00 0.00 N ATOM 648 CZ ARG B 28 -0.415 -7.662 2.225 1.00 0.00 C ATOM 649 NH1 ARG B 28 -1.001 -7.692 3.391 1.00 0.00 N ATOM 650 NH2 ARG B 28 -1.112 -7.861 1.141 1.00 0.00 N ATOM 0 H ARG B 28 4.371 -10.434 -1.841 1.00 0.00 H new ATOM 0 HA ARG B 28 1.634 -9.562 -2.300 1.00 0.00 H new ATOM 0 HB2 ARG B 28 2.805 -10.420 -0.157 1.00 0.00 H new ATOM 0 HB3 ARG B 28 3.654 -8.889 -0.087 1.00 0.00 H new ATOM 0 HG2 ARG B 28 1.301 -7.765 -0.233 1.00 0.00 H new ATOM 0 HG3 ARG B 28 0.642 -9.354 0.097 1.00 0.00 H new ATOM 0 HD2 ARG B 28 1.602 -9.442 2.291 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.833 -8.255 1.910 1.00 0.00 H new ATOM 0 HE ARG B 28 1.236 -6.508 2.366 1.00 0.00 H new ATOM 0 HH11 ARG B 28 -0.457 -7.536 4.239 1.00 0.00 H new ATOM 0 HH12 ARG B 28 -2.003 -7.871 3.454 1.00 0.00 H new ATOM 0 HH21 ARG B 28 -0.655 -7.838 0.229 1.00 0.00 H new ATOM 0 HH22 ARG B 28 -2.114 -8.040 1.205 1.00 0.00 H new ATOM 664 N ARG B 29 3.989 -7.341 -2.597 1.00 0.00 N ATOM 665 CA ARG B 29 4.217 -5.929 -3.013 1.00 0.00 C ATOM 666 C ARG B 29 3.399 -5.616 -4.266 1.00 0.00 C ATOM 667 O ARG B 29 2.806 -4.562 -4.383 1.00 0.00 O ATOM 668 CB ARG B 29 5.713 -5.833 -3.312 1.00 0.00 C ATOM 669 CG ARG B 29 6.094 -4.368 -3.529 1.00 0.00 C ATOM 670 CD ARG B 29 7.546 -4.283 -4.006 1.00 0.00 C ATOM 671 NE ARG B 29 7.540 -4.903 -5.360 1.00 0.00 N ATOM 672 CZ ARG B 29 7.416 -4.154 -6.420 1.00 0.00 C ATOM 673 NH1 ARG B 29 8.181 -3.108 -6.573 1.00 0.00 N ATOM 674 NH2 ARG B 29 6.525 -4.450 -7.328 1.00 0.00 N ATOM 0 H ARG B 29 4.831 -7.910 -2.512 1.00 0.00 H new ATOM 0 HA ARG B 29 3.914 -5.218 -2.244 1.00 0.00 H new ATOM 0 HB2 ARG B 29 6.288 -6.251 -2.486 1.00 0.00 H new ATOM 0 HB3 ARG B 29 5.956 -6.419 -4.198 1.00 0.00 H new ATOM 0 HG2 ARG B 29 5.431 -3.914 -4.266 1.00 0.00 H new ATOM 0 HG3 ARG B 29 5.971 -3.808 -2.602 1.00 0.00 H new ATOM 0 HD2 ARG B 29 7.889 -3.249 -4.046 1.00 0.00 H new ATOM 0 HD3 ARG B 29 8.216 -4.815 -3.331 1.00 0.00 H new ATOM 0 HE ARG B 29 7.633 -5.914 -5.458 1.00 0.00 H new ATOM 0 HH11 ARG B 29 8.876 -2.876 -5.863 1.00 0.00 H new ATOM 0 HH12 ARG B 29 8.084 -2.522 -7.402 1.00 0.00 H new ATOM 0 HH21 ARG B 29 5.926 -5.267 -7.208 1.00 0.00 H new ATOM 0 HH22 ARG B 29 6.428 -3.864 -8.157 1.00 0.00 H new ATOM 688 N ILE B 30 3.360 -6.521 -5.207 1.00 0.00 N ATOM 689 CA ILE B 30 2.575 -6.257 -6.445 1.00 0.00 C ATOM 690 C ILE B 30 1.083 -6.211 -6.121 1.00 0.00 C ATOM 691 O ILE B 30 0.379 -5.330 -6.559 1.00 0.00 O ATOM 692 CB ILE B 30 2.876 -7.415 -7.389 1.00 0.00 C ATOM 693 CG1 ILE B 30 4.372 -7.443 -7.707 1.00 0.00 C ATOM 694 CG2 ILE B 30 2.078 -7.217 -8.680 1.00 0.00 C ATOM 695 CD1 ILE B 30 4.757 -8.828 -8.234 1.00 0.00 C ATOM 0 H ILE B 30 3.834 -7.424 -5.172 1.00 0.00 H new ATOM 0 HA ILE B 30 2.841 -5.299 -6.893 1.00 0.00 H new ATOM 0 HB ILE B 30 2.595 -8.359 -6.921 1.00 0.00 H new ATOM 0 HG12 ILE B 30 4.611 -6.681 -8.449 1.00 0.00 H new ATOM 0 HG13 ILE B 30 4.949 -7.209 -6.812 1.00 0.00 H new ATOM 0 HG21 ILE B 30 2.284 -8.039 -9.365 1.00 0.00 H new ATOM 0 HG22 ILE B 30 1.013 -7.195 -8.450 1.00 0.00 H new ATOM 0 HG23 ILE B 30 2.368 -6.275 -9.146 1.00 0.00 H new ATOM 0 HD11 ILE B 30 5.823 -8.848 -8.461 1.00 0.00 H new ATOM 0 HD12 ILE B 30 4.533 -9.580 -7.478 1.00 0.00 H new ATOM 0 HD13 ILE B 30 4.190 -9.043 -9.139 1.00 0.00 H new ATOM 707 N ALA B 31 0.588 -7.144 -5.353 1.00 0.00 N ATOM 708 CA ALA B 31 -0.862 -7.110 -5.013 1.00 0.00 C ATOM 709 C ALA B 31 -1.230 -5.691 -4.594 1.00 0.00 C ATOM 710 O ALA B 31 -2.342 -5.240 -4.786 1.00 0.00 O ATOM 711 CB ALA B 31 -1.031 -8.088 -3.849 1.00 0.00 C ATOM 0 H ALA B 31 1.117 -7.918 -4.951 1.00 0.00 H new ATOM 0 HA ALA B 31 -1.505 -7.388 -5.848 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -2.077 -8.115 -3.545 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -0.719 -9.084 -4.163 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -0.417 -7.763 -3.009 1.00 0.00 H new ATOM 717 N ARG B 32 -0.287 -4.973 -4.047 1.00 0.00 N ATOM 718 CA ARG B 32 -0.567 -3.570 -3.647 1.00 0.00 C ATOM 719 C ARG B 32 -0.883 -2.766 -4.906 1.00 0.00 C ATOM 720 O ARG B 32 -1.719 -1.887 -4.906 1.00 0.00 O ATOM 721 CB ARG B 32 0.720 -3.073 -2.986 1.00 0.00 C ATOM 722 CG ARG B 32 1.122 -4.031 -1.861 1.00 0.00 C ATOM 723 CD ARG B 32 -0.059 -4.224 -0.906 1.00 0.00 C ATOM 724 NE ARG B 32 -0.663 -5.528 -1.300 1.00 0.00 N ATOM 725 CZ ARG B 32 -1.777 -5.922 -0.746 1.00 0.00 C ATOM 726 NH1 ARG B 32 -2.056 -5.568 0.479 1.00 0.00 N ATOM 727 NH2 ARG B 32 -2.614 -6.667 -1.416 1.00 0.00 N ATOM 0 H ARG B 32 0.662 -5.298 -3.861 1.00 0.00 H new ATOM 0 HA ARG B 32 -1.413 -3.474 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG B 32 1.519 -3.008 -3.725 1.00 0.00 H new ATOM 0 HB3 ARG B 32 0.572 -2.069 -2.587 1.00 0.00 H new ATOM 0 HG2 ARG B 32 1.426 -4.991 -2.278 1.00 0.00 H new ATOM 0 HG3 ARG B 32 1.980 -3.633 -1.319 1.00 0.00 H new ATOM 0 HD2 ARG B 32 0.271 -4.240 0.133 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -0.779 -3.411 -0.999 1.00 0.00 H new ATOM 0 HE ARG B 32 -0.207 -6.111 -2.001 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -1.404 -4.984 1.002 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -2.926 -5.875 0.913 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -2.398 -6.942 -2.374 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -3.484 -6.974 -0.981 1.00 0.00 H new ATOM 741 N TRP B 33 -0.229 -3.089 -5.991 1.00 0.00 N ATOM 742 CA TRP B 33 -0.495 -2.377 -7.273 1.00 0.00 C ATOM 743 C TRP B 33 -1.998 -2.195 -7.442 1.00 0.00 C ATOM 744 O TRP B 33 -2.467 -1.239 -8.027 1.00 0.00 O ATOM 745 CB TRP B 33 0.038 -3.316 -8.359 1.00 0.00 C ATOM 746 CG TRP B 33 -0.398 -2.825 -9.699 1.00 0.00 C ATOM 747 CD1 TRP B 33 -0.032 -1.647 -10.232 1.00 0.00 C ATOM 748 CD2 TRP B 33 -1.269 -3.465 -10.676 1.00 0.00 C ATOM 749 NE1 TRP B 33 -0.614 -1.514 -11.480 1.00 0.00 N ATOM 750 CE2 TRP B 33 -1.388 -2.610 -11.798 1.00 0.00 C ATOM 751 CE3 TRP B 33 -1.960 -4.689 -10.700 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -2.165 -2.957 -12.904 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -2.743 -5.040 -11.811 1.00 0.00 C ATOM 754 CH2 TRP B 33 -2.845 -4.177 -12.911 1.00 0.00 C ATOM 0 H TRP B 33 0.481 -3.819 -6.043 1.00 0.00 H new ATOM 0 HA TRP B 33 -0.029 -1.393 -7.314 1.00 0.00 H new ATOM 0 HB2 TRP B 33 1.126 -3.362 -8.313 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -0.331 -4.328 -8.193 1.00 0.00 H new ATOM 0 HD1 TRP B 33 0.613 -0.920 -9.761 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -0.486 -0.706 -12.089 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -1.888 -5.363 -9.859 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -2.240 -2.287 -13.748 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -3.271 -5.982 -11.818 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -3.448 -4.455 -13.762 1.00 0.00 H new ATOM 765 N GLU B 34 -2.750 -3.126 -6.935 1.00 0.00 N ATOM 766 CA GLU B 34 -4.227 -3.051 -7.053 1.00 0.00 C ATOM 767 C GLU B 34 -4.819 -2.385 -5.809 1.00 0.00 C ATOM 768 O GLU B 34 -5.909 -1.849 -5.839 1.00 0.00 O ATOM 769 CB GLU B 34 -4.652 -4.511 -7.169 1.00 0.00 C ATOM 770 CG GLU B 34 -4.097 -5.074 -8.478 1.00 0.00 C ATOM 771 CD GLU B 34 -3.898 -6.585 -8.342 1.00 0.00 C ATOM 772 OE1 GLU B 34 -4.454 -7.153 -7.415 1.00 0.00 O ATOM 773 OE2 GLU B 34 -3.195 -7.147 -9.164 1.00 0.00 O ATOM 0 H GLU B 34 -2.400 -3.945 -6.438 1.00 0.00 H new ATOM 0 HA GLU B 34 -4.569 -2.457 -7.900 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -4.277 -5.084 -6.321 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -5.739 -4.592 -7.152 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -4.783 -4.859 -9.298 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -3.150 -4.592 -8.720 1.00 0.00 H new ATOM 780 N LYS B 35 -4.095 -2.392 -4.724 1.00 0.00 N ATOM 781 CA LYS B 35 -4.601 -1.736 -3.486 1.00 0.00 C ATOM 782 C LYS B 35 -4.082 -0.298 -3.433 1.00 0.00 C ATOM 783 O LYS B 35 -4.583 0.531 -2.700 1.00 0.00 O ATOM 784 CB LYS B 35 -4.032 -2.560 -2.332 1.00 0.00 C ATOM 785 CG LYS B 35 -4.690 -3.941 -2.319 1.00 0.00 C ATOM 786 CD LYS B 35 -6.089 -3.833 -1.710 1.00 0.00 C ATOM 787 CE LYS B 35 -6.666 -5.234 -1.505 1.00 0.00 C ATOM 788 NZ LYS B 35 -8.010 -5.008 -0.903 1.00 0.00 N ATOM 0 H LYS B 35 -3.175 -2.824 -4.641 1.00 0.00 H new ATOM 0 HA LYS B 35 -5.689 -1.695 -3.443 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -2.952 -2.661 -2.441 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -4.211 -2.051 -1.385 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -4.753 -4.335 -3.333 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -4.083 -4.639 -1.742 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -6.043 -3.304 -0.758 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -6.739 -3.253 -2.365 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -6.741 -5.773 -2.449 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -6.033 -5.830 -0.847 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -8.472 -5.924 -0.731 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -7.906 -4.499 -0.002 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -8.592 -4.443 -1.555 1.00 0.00 H new ATOM 802 N ARG B 36 -3.082 -0.002 -4.218 1.00 0.00 N ATOM 803 CA ARG B 36 -2.519 1.377 -4.239 1.00 0.00 C ATOM 804 C ARG B 36 -3.401 2.278 -5.103 1.00 0.00 C ATOM 805 O ARG B 36 -3.717 3.392 -4.739 1.00 0.00 O ATOM 806 CB ARG B 36 -1.135 1.230 -4.874 1.00 0.00 C ATOM 807 CG ARG B 36 -0.154 0.659 -3.848 1.00 0.00 C ATOM 808 CD ARG B 36 0.903 -0.181 -4.569 1.00 0.00 C ATOM 809 NE ARG B 36 1.729 0.805 -5.323 1.00 0.00 N ATOM 810 CZ ARG B 36 2.822 0.418 -5.921 1.00 0.00 C ATOM 811 NH1 ARG B 36 3.981 0.857 -5.511 1.00 0.00 N ATOM 812 NH2 ARG B 36 2.757 -0.409 -6.928 1.00 0.00 N ATOM 0 H ARG B 36 -2.628 -0.662 -4.850 1.00 0.00 H new ATOM 0 HA ARG B 36 -2.467 1.822 -3.245 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -1.191 0.574 -5.742 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -0.782 2.199 -5.229 1.00 0.00 H new ATOM 0 HG2 ARG B 36 0.323 1.468 -3.295 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -0.687 0.047 -3.120 1.00 0.00 H new ATOM 0 HD2 ARG B 36 1.510 -0.745 -3.861 1.00 0.00 H new ATOM 0 HD3 ARG B 36 0.441 -0.905 -5.240 1.00 0.00 H new ATOM 0 HE ARG B 36 1.440 1.782 -5.371 1.00 0.00 H new ATOM 0 HH11 ARG B 36 4.032 1.503 -4.723 1.00 0.00 H new ATOM 0 HH12 ARG B 36 4.835 0.554 -5.979 1.00 0.00 H new ATOM 0 HH21 ARG B 36 1.852 -0.753 -7.248 1.00 0.00 H new ATOM 0 HH22 ARG B 36 3.612 -0.711 -7.395 1.00 0.00 H new ATOM 826 N ILE B 37 -3.802 1.797 -6.248 1.00 0.00 N ATOM 827 CA ILE B 37 -4.666 2.619 -7.138 1.00 0.00 C ATOM 828 C ILE B 37 -5.852 3.168 -6.341 1.00 0.00 C ATOM 829 O ILE B 37 -6.158 4.341 -6.397 1.00 0.00 O ATOM 830 CB ILE B 37 -5.143 1.659 -8.231 1.00 0.00 C ATOM 831 CG1 ILE B 37 -3.936 1.139 -9.017 1.00 0.00 C ATOM 832 CG2 ILE B 37 -6.090 2.396 -9.180 1.00 0.00 C ATOM 833 CD1 ILE B 37 -4.389 0.051 -9.992 1.00 0.00 C ATOM 0 H ILE B 37 -3.568 0.870 -6.604 1.00 0.00 H new ATOM 0 HA ILE B 37 -4.139 3.475 -7.560 1.00 0.00 H new ATOM 0 HB ILE B 37 -5.667 0.820 -7.773 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -3.465 1.957 -9.562 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -3.188 0.739 -8.332 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -6.430 1.713 -9.958 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -6.950 2.766 -8.621 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -5.566 3.235 -9.637 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -3.529 -0.318 -10.551 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -4.840 -0.771 -9.436 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -5.121 0.465 -10.685 1.00 0.00 H new ATOM 845 N ALA B 38 -6.516 2.331 -5.592 1.00 0.00 N ATOM 846 CA ALA B 38 -7.675 2.813 -4.786 1.00 0.00 C ATOM 847 C ALA B 38 -7.275 4.063 -3.996 1.00 0.00 C ATOM 848 O ALA B 38 -8.034 5.003 -3.876 1.00 0.00 O ATOM 849 CB ALA B 38 -8.004 1.660 -3.836 1.00 0.00 C ATOM 0 H ALA B 38 -6.307 1.337 -5.503 1.00 0.00 H new ATOM 0 HA ALA B 38 -8.530 3.084 -5.406 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -8.849 1.937 -3.206 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -8.259 0.773 -4.415 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -7.139 1.447 -3.208 1.00 0.00 H new ATOM 855 N TYR B 39 -6.085 4.077 -3.462 1.00 0.00 N ATOM 856 CA TYR B 39 -5.626 5.263 -2.682 1.00 0.00 C ATOM 857 C TYR B 39 -5.143 6.362 -3.630 1.00 0.00 C ATOM 858 O TYR B 39 -5.624 7.478 -3.604 1.00 0.00 O ATOM 859 CB TYR B 39 -4.465 4.749 -1.832 1.00 0.00 C ATOM 860 CG TYR B 39 -4.051 5.814 -0.846 1.00 0.00 C ATOM 861 CD1 TYR B 39 -4.742 5.960 0.363 1.00 0.00 C ATOM 862 CD2 TYR B 39 -2.973 6.656 -1.141 1.00 0.00 C ATOM 863 CE1 TYR B 39 -4.355 6.949 1.275 1.00 0.00 C ATOM 864 CE2 TYR B 39 -2.586 7.645 -0.230 1.00 0.00 C ATOM 865 CZ TYR B 39 -3.277 7.792 0.978 1.00 0.00 C ATOM 866 OH TYR B 39 -2.896 8.766 1.878 1.00 0.00 O ATOM 0 H TYR B 39 -5.408 3.317 -3.532 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.423 5.691 -2.074 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.762 3.844 -1.302 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.623 4.483 -2.471 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -5.573 5.310 0.592 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -2.439 6.542 -2.073 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -4.888 7.062 2.208 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -1.754 8.295 -0.459 1.00 0.00 H new ATOM 0 HH TYR B 39 -2.131 9.262 1.519 1.00 0.00 H new ATOM 876 N ALA B 40 -4.189 6.051 -4.464 1.00 0.00 N ATOM 877 CA ALA B 40 -3.661 7.071 -5.416 1.00 0.00 C ATOM 878 C ALA B 40 -4.763 7.533 -6.376 1.00 0.00 C ATOM 879 O ALA B 40 -4.699 8.612 -6.932 1.00 0.00 O ATOM 880 CB ALA B 40 -2.548 6.358 -6.183 1.00 0.00 C ATOM 0 H ALA B 40 -3.751 5.132 -4.528 1.00 0.00 H new ATOM 0 HA ALA B 40 -3.299 7.962 -4.902 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -2.107 7.044 -6.906 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -1.780 6.025 -5.484 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -2.961 5.496 -6.706 1.00 0.00 H new ATOM 886 N LEU B 41 -5.772 6.730 -6.574 1.00 0.00 N ATOM 887 CA LEU B 41 -6.873 7.133 -7.497 1.00 0.00 C ATOM 888 C LEU B 41 -7.951 7.888 -6.717 1.00 0.00 C ATOM 889 O LEU B 41 -8.632 8.743 -7.249 1.00 0.00 O ATOM 890 CB LEU B 41 -7.428 5.822 -8.057 1.00 0.00 C ATOM 891 CG LEU B 41 -8.484 6.123 -9.125 1.00 0.00 C ATOM 892 CD1 LEU B 41 -9.762 6.627 -8.451 1.00 0.00 C ATOM 893 CD2 LEU B 41 -7.955 7.193 -10.083 1.00 0.00 C ATOM 0 H LEU B 41 -5.883 5.814 -6.138 1.00 0.00 H new ATOM 0 HA LEU B 41 -6.529 7.794 -8.292 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -6.621 5.228 -8.487 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -7.867 5.229 -7.254 1.00 0.00 H new ATOM 0 HG LEU B 41 -8.702 5.213 -9.684 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -10.514 6.841 -9.211 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -10.140 5.863 -7.771 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -9.544 7.536 -7.890 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -8.708 7.406 -10.842 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -7.734 8.103 -9.526 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -7.046 6.833 -10.564 1.00 0.00 H new ATOM 905 N LYS B 42 -8.110 7.579 -5.461 1.00 0.00 N ATOM 906 CA LYS B 42 -9.141 8.281 -4.646 1.00 0.00 C ATOM 907 C LYS B 42 -8.556 9.566 -4.055 1.00 0.00 C ATOM 908 O LYS B 42 -9.272 10.487 -3.714 1.00 0.00 O ATOM 909 CB LYS B 42 -9.507 7.298 -3.534 1.00 0.00 C ATOM 910 CG LYS B 42 -10.363 6.169 -4.110 1.00 0.00 C ATOM 911 CD LYS B 42 -10.691 5.165 -3.004 1.00 0.00 C ATOM 912 CE LYS B 42 -11.783 4.210 -3.490 1.00 0.00 C ATOM 913 NZ LYS B 42 -11.887 3.175 -2.423 1.00 0.00 N ATOM 0 H LYS B 42 -7.571 6.871 -4.963 1.00 0.00 H new ATOM 0 HA LYS B 42 -10.011 8.567 -5.237 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -8.602 6.889 -3.084 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -10.051 7.814 -2.743 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -11.282 6.574 -4.533 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -9.831 5.672 -4.921 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -9.797 4.604 -2.731 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -11.024 5.690 -2.109 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -12.730 4.731 -3.629 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -11.520 3.764 -4.449 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -12.617 2.481 -2.682 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -10.972 2.692 -2.318 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -12.145 3.629 -1.523 1.00 0.00 H new ATOM 927 N ASN B 43 -7.259 9.633 -3.930 1.00 0.00 N ATOM 928 CA ASN B 43 -6.625 10.856 -3.360 1.00 0.00 C ATOM 929 C ASN B 43 -6.301 11.853 -4.476 1.00 0.00 C ATOM 930 O ASN B 43 -6.161 13.037 -4.243 1.00 0.00 O ATOM 931 CB ASN B 43 -5.342 10.361 -2.694 1.00 0.00 C ATOM 932 CG ASN B 43 -5.662 9.841 -1.291 1.00 0.00 C ATOM 933 OD1 ASN B 43 -4.797 9.783 -0.440 1.00 0.00 O ATOM 934 ND2 ASN B 43 -6.877 9.455 -1.013 1.00 0.00 N ATOM 0 H ASN B 43 -6.610 8.893 -4.198 1.00 0.00 H new ATOM 0 HA ASN B 43 -7.278 11.371 -2.655 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.891 9.569 -3.293 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.614 11.170 -2.636 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -7.100 9.105 -0.081 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -7.604 9.504 -1.727 1.00 0.00 H new