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 -37:sc= 0.255 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= -0.627 X(o=-0.63,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 5.345 -13.468 -0.157 1.00 0.00 N ATOM 570 CA SER B 24 4.412 -12.537 0.543 1.00 0.00 C ATOM 571 C SER B 24 4.375 -11.185 -0.175 1.00 0.00 C ATOM 572 O SER B 24 3.474 -10.394 0.019 1.00 0.00 O ATOM 573 CB SER B 24 4.989 -12.382 1.951 1.00 0.00 C ATOM 574 OG SER B 24 6.326 -11.912 1.865 1.00 0.00 O ATOM 0 HA SER B 24 3.389 -12.914 0.561 1.00 0.00 H new ATOM 0 HB2 SER B 24 4.383 -11.684 2.529 1.00 0.00 H new ATOM 0 HB3 SER B 24 4.961 -13.338 2.474 1.00 0.00 H new ATOM 0 HG SER B 24 6.769 -12.326 1.095 1.00 0.00 H new ATOM 580 N ARG B 25 5.346 -10.914 -1.003 1.00 0.00 N ATOM 581 CA ARG B 25 5.362 -9.614 -1.733 1.00 0.00 C ATOM 582 C ARG B 25 4.532 -9.719 -3.016 1.00 0.00 C ATOM 583 O ARG B 25 3.779 -8.829 -3.355 1.00 0.00 O ATOM 584 CB ARG B 25 6.833 -9.364 -2.065 1.00 0.00 C ATOM 585 CG ARG B 25 7.574 -8.923 -0.802 1.00 0.00 C ATOM 586 CD ARG B 25 7.117 -7.517 -0.406 1.00 0.00 C ATOM 587 NE ARG B 25 8.022 -6.597 -1.152 1.00 0.00 N ATOM 588 CZ ARG B 25 8.012 -5.318 -0.890 1.00 0.00 C ATOM 589 NH1 ARG B 25 7.609 -4.470 -1.797 1.00 0.00 N ATOM 590 NH2 ARG B 25 8.406 -4.888 0.277 1.00 0.00 N ATOM 0 H ARG B 25 6.129 -11.536 -1.206 1.00 0.00 H new ATOM 0 HA ARG B 25 4.934 -8.803 -1.143 1.00 0.00 H new ATOM 0 HB2 ARG B 25 7.285 -10.271 -2.467 1.00 0.00 H new ATOM 0 HB3 ARG B 25 6.918 -8.597 -2.835 1.00 0.00 H new ATOM 0 HG2 ARG B 25 7.378 -9.623 0.010 1.00 0.00 H new ATOM 0 HG3 ARG B 25 8.650 -8.931 -0.977 1.00 0.00 H new ATOM 0 HD2 ARG B 25 6.074 -7.350 -0.675 1.00 0.00 H new ATOM 0 HD3 ARG B 25 7.197 -7.364 0.670 1.00 0.00 H new ATOM 0 HE ARG B 25 8.649 -6.967 -1.867 1.00 0.00 H new ATOM 0 HH11 ARG B 25 7.302 -4.807 -2.710 1.00 0.00 H new ATOM 0 HH12 ARG B 25 7.601 -3.471 -1.593 1.00 0.00 H new ATOM 0 HH21 ARG B 25 8.722 -5.551 0.985 1.00 0.00 H new ATOM 0 HH22 ARG B 25 8.398 -3.889 0.482 1.00 0.00 H new ATOM 604 N ASP B 26 4.668 -10.802 -3.734 1.00 0.00 N ATOM 605 CA ASP B 26 3.891 -10.963 -4.997 1.00 0.00 C ATOM 606 C ASP B 26 2.393 -10.779 -4.730 1.00 0.00 C ATOM 607 O ASP B 26 1.814 -9.767 -5.068 1.00 0.00 O ATOM 608 CB ASP B 26 4.180 -12.392 -5.459 1.00 0.00 C ATOM 609 CG ASP B 26 3.456 -12.660 -6.780 1.00 0.00 C ATOM 610 OD1 ASP B 26 2.317 -13.093 -6.731 1.00 0.00 O ATOM 611 OD2 ASP B 26 4.054 -12.426 -7.818 1.00 0.00 O ATOM 0 H ASP B 26 5.283 -11.581 -3.501 1.00 0.00 H new ATOM 0 HA ASP B 26 4.171 -10.225 -5.748 1.00 0.00 H new ATOM 0 HB2 ASP B 26 5.253 -12.534 -5.585 1.00 0.00 H new ATOM 0 HB3 ASP B 26 3.851 -13.103 -4.701 1.00 0.00 H new ATOM 616 N ARG B 27 1.763 -11.750 -4.127 1.00 0.00 N ATOM 617 CA ARG B 27 0.304 -11.630 -3.841 1.00 0.00 C ATOM 618 C ARG B 27 -0.023 -10.225 -3.330 1.00 0.00 C ATOM 619 O ARG B 27 -0.927 -9.573 -3.816 1.00 0.00 O ATOM 620 CB ARG B 27 0.028 -12.673 -2.757 1.00 0.00 C ATOM 621 CG ARG B 27 -1.422 -12.546 -2.285 1.00 0.00 C ATOM 622 CD ARG B 27 -1.692 -13.577 -1.186 1.00 0.00 C ATOM 623 NE ARG B 27 -3.123 -13.379 -0.820 1.00 0.00 N ATOM 624 CZ ARG B 27 -3.773 -14.321 -0.193 1.00 0.00 C ATOM 625 NH1 ARG B 27 -3.905 -15.498 -0.742 1.00 0.00 N ATOM 626 NH2 ARG B 27 -4.289 -14.087 0.982 1.00 0.00 N ATOM 0 H ARG B 27 2.195 -12.621 -3.820 1.00 0.00 H new ATOM 0 HA ARG B 27 -0.306 -11.793 -4.730 1.00 0.00 H new ATOM 0 HB2 ARG B 27 0.208 -13.675 -3.147 1.00 0.00 H new ATOM 0 HB3 ARG B 27 0.709 -12.530 -1.918 1.00 0.00 H new ATOM 0 HG2 ARG B 27 -1.606 -11.540 -1.908 1.00 0.00 H new ATOM 0 HG3 ARG B 27 -2.103 -12.703 -3.121 1.00 0.00 H new ATOM 0 HD2 ARG B 27 -1.512 -14.591 -1.542 1.00 0.00 H new ATOM 0 HD3 ARG B 27 -1.039 -13.420 -0.328 1.00 0.00 H new ATOM 0 HE ARG B 27 -3.595 -12.507 -1.060 1.00 0.00 H new ATOM 0 HH11 ARG B 27 -3.500 -15.681 -1.660 1.00 0.00 H new ATOM 0 HH12 ARG B 27 -4.413 -16.235 -0.253 1.00 0.00 H new ATOM 0 HH21 ARG B 27 -4.185 -13.168 1.411 1.00 0.00 H new ATOM 0 HH22 ARG B 27 -4.797 -14.824 1.472 1.00 0.00 H new ATOM 640 N ARG B 28 0.702 -9.752 -2.355 1.00 0.00 N ATOM 641 CA ARG B 28 0.427 -8.389 -1.818 1.00 0.00 C ATOM 642 C ARG B 28 0.754 -7.328 -2.872 1.00 0.00 C ATOM 643 O ARG B 28 0.137 -6.282 -2.925 1.00 0.00 O ATOM 644 CB ARG B 28 1.347 -8.246 -0.604 1.00 0.00 C ATOM 645 CG ARG B 28 0.589 -8.659 0.660 1.00 0.00 C ATOM 646 CD ARG B 28 1.339 -8.152 1.893 1.00 0.00 C ATOM 647 NE ARG B 28 0.856 -6.756 2.088 1.00 0.00 N ATOM 648 CZ ARG B 28 1.608 -5.884 2.701 1.00 0.00 C ATOM 649 NH1 ARG B 28 2.683 -6.274 3.330 1.00 0.00 N ATOM 650 NH2 ARG B 28 1.284 -4.620 2.687 1.00 0.00 N ATOM 0 H ARG B 28 1.472 -10.249 -1.907 1.00 0.00 H new ATOM 0 HA ARG B 28 -0.621 -8.255 -1.550 1.00 0.00 H new ATOM 0 HB2 ARG B 28 2.233 -8.869 -0.730 1.00 0.00 H new ATOM 0 HB3 ARG B 28 1.692 -7.216 -0.514 1.00 0.00 H new ATOM 0 HG2 ARG B 28 -0.421 -8.249 0.641 1.00 0.00 H new ATOM 0 HG3 ARG B 28 0.492 -9.744 0.701 1.00 0.00 H new ATOM 0 HD2 ARG B 28 1.127 -8.769 2.766 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.418 -8.179 1.738 1.00 0.00 H new ATOM 0 HE ARG B 28 -0.063 -6.482 1.742 1.00 0.00 H new ATOM 0 HH11 ARG B 28 2.936 -7.262 3.343 1.00 0.00 H new ATOM 0 HH12 ARG B 28 3.270 -5.591 3.809 1.00 0.00 H new ATOM 0 HH21 ARG B 28 0.443 -4.314 2.197 1.00 0.00 H new ATOM 0 HH22 ARG B 28 1.872 -3.938 3.166 1.00 0.00 H new ATOM 664 N ARG B 29 1.720 -7.587 -3.712 1.00 0.00 N ATOM 665 CA ARG B 29 2.079 -6.589 -4.761 1.00 0.00 C ATOM 666 C ARG B 29 0.842 -6.217 -5.580 1.00 0.00 C ATOM 667 O ARG B 29 0.559 -5.056 -5.799 1.00 0.00 O ATOM 668 CB ARG B 29 3.116 -7.285 -5.642 1.00 0.00 C ATOM 669 CG ARG B 29 3.588 -6.322 -6.734 1.00 0.00 C ATOM 670 CD ARG B 29 4.388 -7.095 -7.785 1.00 0.00 C ATOM 671 NE ARG B 29 4.771 -6.074 -8.802 1.00 0.00 N ATOM 672 CZ ARG B 29 3.921 -5.725 -9.728 1.00 0.00 C ATOM 673 NH1 ARG B 29 3.914 -6.348 -10.876 1.00 0.00 N ATOM 674 NH2 ARG B 29 3.080 -4.753 -9.509 1.00 0.00 N ATOM 0 H ARG B 29 2.274 -8.443 -3.718 1.00 0.00 H new ATOM 0 HA ARG B 29 2.468 -5.665 -4.333 1.00 0.00 H new ATOM 0 HB2 ARG B 29 3.963 -7.609 -5.038 1.00 0.00 H new ATOM 0 HB3 ARG B 29 2.685 -8.179 -6.092 1.00 0.00 H new ATOM 0 HG2 ARG B 29 2.731 -5.835 -7.199 1.00 0.00 H new ATOM 0 HG3 ARG B 29 4.204 -5.535 -6.299 1.00 0.00 H new ATOM 0 HD2 ARG B 29 5.268 -7.564 -7.345 1.00 0.00 H new ATOM 0 HD3 ARG B 29 3.791 -7.891 -8.230 1.00 0.00 H new ATOM 0 HE ARG B 29 5.698 -5.648 -8.774 1.00 0.00 H new ATOM 0 HH11 ARG B 29 4.573 -7.107 -11.048 1.00 0.00 H new ATOM 0 HH12 ARG B 29 3.249 -6.075 -11.600 1.00 0.00 H new ATOM 0 HH21 ARG B 29 3.087 -4.265 -8.613 1.00 0.00 H new ATOM 0 HH22 ARG B 29 2.416 -4.481 -10.233 1.00 0.00 H new ATOM 688 N ILE B 30 0.099 -7.190 -6.033 1.00 0.00 N ATOM 689 CA ILE B 30 -1.118 -6.876 -6.832 1.00 0.00 C ATOM 690 C ILE B 30 -2.199 -6.277 -5.932 1.00 0.00 C ATOM 691 O ILE B 30 -2.861 -5.330 -6.296 1.00 0.00 O ATOM 692 CB ILE B 30 -1.587 -8.209 -7.410 1.00 0.00 C ATOM 693 CG1 ILE B 30 -0.540 -8.739 -8.391 1.00 0.00 C ATOM 694 CG2 ILE B 30 -2.915 -7.995 -8.140 1.00 0.00 C ATOM 695 CD1 ILE B 30 -0.779 -10.230 -8.636 1.00 0.00 C ATOM 0 H ILE B 30 0.281 -8.183 -5.885 1.00 0.00 H new ATOM 0 HA ILE B 30 -0.911 -6.148 -7.617 1.00 0.00 H new ATOM 0 HB ILE B 30 -1.722 -8.933 -6.606 1.00 0.00 H new ATOM 0 HG12 ILE B 30 -0.597 -8.191 -9.332 1.00 0.00 H new ATOM 0 HG13 ILE B 30 0.462 -8.581 -7.991 1.00 0.00 H new ATOM 0 HG21 ILE B 30 -3.258 -8.942 -8.556 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -3.659 -7.616 -7.439 1.00 0.00 H new ATOM 0 HG23 ILE B 30 -2.775 -7.274 -8.945 1.00 0.00 H new ATOM 0 HD11 ILE B 30 -0.033 -10.608 -9.335 1.00 0.00 H new ATOM 0 HD12 ILE B 30 -0.700 -10.771 -7.693 1.00 0.00 H new ATOM 0 HD13 ILE B 30 -1.775 -10.375 -9.055 1.00 0.00 H new ATOM 707 N ALA B 31 -2.382 -6.817 -4.757 1.00 0.00 N ATOM 708 CA ALA B 31 -3.420 -6.260 -3.843 1.00 0.00 C ATOM 709 C ALA B 31 -3.331 -4.735 -3.847 1.00 0.00 C ATOM 710 O ALA B 31 -4.326 -4.044 -3.939 1.00 0.00 O ATOM 711 CB ALA B 31 -3.081 -6.820 -2.461 1.00 0.00 C ATOM 0 H ALA B 31 -1.861 -7.615 -4.392 1.00 0.00 H new ATOM 0 HA ALA B 31 -4.433 -6.528 -4.142 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -3.804 -6.453 -1.732 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -3.117 -7.909 -2.491 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -2.080 -6.498 -2.173 1.00 0.00 H new ATOM 717 N ARG B 32 -2.141 -4.203 -3.768 1.00 0.00 N ATOM 718 CA ARG B 32 -1.991 -2.723 -3.789 1.00 0.00 C ATOM 719 C ARG B 32 -2.788 -2.158 -4.965 1.00 0.00 C ATOM 720 O ARG B 32 -3.276 -1.045 -4.925 1.00 0.00 O ATOM 721 CB ARG B 32 -0.493 -2.481 -3.974 1.00 0.00 C ATOM 722 CG ARG B 32 0.170 -2.351 -2.602 1.00 0.00 C ATOM 723 CD ARG B 32 1.342 -3.329 -2.506 1.00 0.00 C ATOM 724 NE ARG B 32 2.264 -2.927 -3.605 1.00 0.00 N ATOM 725 CZ ARG B 32 3.367 -3.592 -3.808 1.00 0.00 C ATOM 726 NH1 ARG B 32 3.933 -4.235 -2.823 1.00 0.00 N ATOM 727 NH2 ARG B 32 3.906 -3.614 -4.996 1.00 0.00 N ATOM 0 H ARG B 32 -1.270 -4.729 -3.690 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.361 -2.241 -2.884 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -0.046 -3.305 -4.530 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.328 -1.575 -4.558 1.00 0.00 H new ATOM 0 HG2 ARG B 32 0.521 -1.330 -2.452 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -0.555 -2.558 -1.815 1.00 0.00 H new ATOM 0 HD2 ARG B 32 1.832 -3.265 -1.535 1.00 0.00 H new ATOM 0 HD3 ARG B 32 1.008 -4.360 -2.627 1.00 0.00 H new ATOM 0 HE ARG B 32 2.032 -2.131 -4.199 1.00 0.00 H new ATOM 0 HH11 ARG B 32 3.512 -4.217 -1.894 1.00 0.00 H new ATOM 0 HH12 ARG B 32 4.796 -4.755 -2.982 1.00 0.00 H new ATOM 0 HH21 ARG B 32 3.465 -3.111 -5.766 1.00 0.00 H new ATOM 0 HH22 ARG B 32 4.769 -4.134 -5.155 1.00 0.00 H new ATOM 741 N TRP B 33 -2.936 -2.930 -6.006 1.00 0.00 N ATOM 742 CA TRP B 33 -3.716 -2.462 -7.184 1.00 0.00 C ATOM 743 C TRP B 33 -5.111 -2.034 -6.733 1.00 0.00 C ATOM 744 O TRP B 33 -5.725 -1.159 -7.309 1.00 0.00 O ATOM 745 CB TRP B 33 -3.818 -3.681 -8.104 1.00 0.00 C ATOM 746 CG TRP B 33 -4.653 -3.329 -9.290 1.00 0.00 C ATOM 747 CD1 TRP B 33 -4.311 -2.422 -10.223 1.00 0.00 C ATOM 748 CD2 TRP B 33 -5.955 -3.853 -9.683 1.00 0.00 C ATOM 749 NE1 TRP B 33 -5.319 -2.344 -11.166 1.00 0.00 N ATOM 750 CE2 TRP B 33 -6.355 -3.209 -10.878 1.00 0.00 C ATOM 751 CE3 TRP B 33 -6.821 -4.812 -9.126 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -7.569 -3.505 -11.499 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -8.043 -5.112 -9.749 1.00 0.00 C ATOM 754 CH2 TRP B 33 -8.418 -4.460 -10.931 1.00 0.00 C ATOM 0 H TRP B 33 -2.548 -3.869 -6.091 1.00 0.00 H new ATOM 0 HA TRP B 33 -3.249 -1.612 -7.681 1.00 0.00 H new ATOM 0 HB2 TRP B 33 -2.824 -3.995 -8.424 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -4.261 -4.521 -7.568 1.00 0.00 H new ATOM 0 HD1 TRP B 33 -3.397 -1.848 -10.234 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -5.299 -1.723 -11.975 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -6.544 -5.320 -8.214 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -7.851 -3.000 -12.411 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -8.699 -5.851 -9.314 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -9.361 -4.694 -11.403 1.00 0.00 H new ATOM 765 N GLU B 34 -5.611 -2.658 -5.706 1.00 0.00 N ATOM 766 CA GLU B 34 -6.966 -2.313 -5.202 1.00 0.00 C ATOM 767 C GLU B 34 -6.853 -1.502 -3.910 1.00 0.00 C ATOM 768 O GLU B 34 -7.776 -0.823 -3.507 1.00 0.00 O ATOM 769 CB GLU B 34 -7.626 -3.666 -4.952 1.00 0.00 C ATOM 770 CG GLU B 34 -7.531 -4.505 -6.229 1.00 0.00 C ATOM 771 CD GLU B 34 -7.079 -5.925 -5.878 1.00 0.00 C ATOM 772 OE1 GLU B 34 -6.716 -6.146 -4.734 1.00 0.00 O ATOM 773 OE2 GLU B 34 -7.104 -6.768 -6.760 1.00 0.00 O ATOM 0 H GLU B 34 -5.135 -3.398 -5.190 1.00 0.00 H new ATOM 0 HA GLU B 34 -7.541 -1.701 -5.898 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -7.134 -4.179 -4.126 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -8.669 -3.530 -4.667 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -8.499 -4.534 -6.730 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -6.826 -4.049 -6.924 1.00 0.00 H new ATOM 780 N LYS B 35 -5.721 -1.561 -3.264 1.00 0.00 N ATOM 781 CA LYS B 35 -5.538 -0.784 -2.006 1.00 0.00 C ATOM 782 C LYS B 35 -4.925 0.579 -2.329 1.00 0.00 C ATOM 783 O LYS B 35 -5.046 1.523 -1.575 1.00 0.00 O ATOM 784 CB LYS B 35 -4.579 -1.620 -1.157 1.00 0.00 C ATOM 785 CG LYS B 35 -5.107 -3.053 -1.052 1.00 0.00 C ATOM 786 CD LYS B 35 -4.375 -3.785 0.074 1.00 0.00 C ATOM 787 CE LYS B 35 -5.207 -4.987 0.524 1.00 0.00 C ATOM 788 NZ LYS B 35 -4.324 -5.729 1.468 1.00 0.00 N ATOM 0 H LYS B 35 -4.914 -2.114 -3.553 1.00 0.00 H new ATOM 0 HA LYS B 35 -6.478 -0.600 -1.486 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -3.585 -1.619 -1.605 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -4.481 -1.183 -0.163 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -6.179 -3.043 -0.857 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -4.959 -3.576 -1.997 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -3.395 -4.115 -0.269 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -4.208 -3.110 0.913 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -6.129 -4.670 1.011 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -5.492 -5.610 -0.324 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -4.823 -6.570 1.822 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -3.457 -6.023 0.974 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -4.074 -5.112 2.267 1.00 0.00 H new ATOM 802 N ARG B 36 -4.273 0.688 -3.456 1.00 0.00 N ATOM 803 CA ARG B 36 -3.657 1.988 -3.841 1.00 0.00 C ATOM 804 C ARG B 36 -4.683 2.853 -4.578 1.00 0.00 C ATOM 805 O ARG B 36 -4.873 4.011 -4.263 1.00 0.00 O ATOM 806 CB ARG B 36 -2.500 1.620 -4.771 1.00 0.00 C ATOM 807 CG ARG B 36 -1.413 0.894 -3.976 1.00 0.00 C ATOM 808 CD ARG B 36 -0.127 0.829 -4.803 1.00 0.00 C ATOM 809 NE ARG B 36 0.078 2.217 -5.304 1.00 0.00 N ATOM 810 CZ ARG B 36 -0.041 2.474 -6.579 1.00 0.00 C ATOM 811 NH1 ARG B 36 0.393 1.617 -7.461 1.00 0.00 N ATOM 812 NH2 ARG B 36 -0.595 3.590 -6.970 1.00 0.00 N ATOM 0 H ARG B 36 -4.141 -0.069 -4.127 1.00 0.00 H new ATOM 0 HA ARG B 36 -3.317 2.559 -2.977 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -2.859 0.984 -5.580 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -2.089 2.519 -5.230 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -1.227 1.414 -3.037 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.745 -0.113 -3.722 1.00 0.00 H new ATOM 0 HD2 ARG B 36 0.716 0.500 -4.196 1.00 0.00 H new ATOM 0 HD3 ARG B 36 -0.223 0.122 -5.627 1.00 0.00 H new ATOM 0 HE ARG B 36 0.311 2.966 -4.652 1.00 0.00 H new ATOM 0 HH11 ARG B 36 0.826 0.745 -7.155 1.00 0.00 H new ATOM 0 HH12 ARG B 36 0.300 1.818 -8.457 1.00 0.00 H new ATOM 0 HH21 ARG B 36 -0.934 4.260 -6.280 1.00 0.00 H new ATOM 0 HH22 ARG B 36 -0.688 3.792 -7.966 1.00 0.00 H new ATOM 826 N ILE B 37 -5.346 2.297 -5.556 1.00 0.00 N ATOM 827 CA ILE B 37 -6.362 3.085 -6.312 1.00 0.00 C ATOM 828 C ILE B 37 -7.211 3.912 -5.344 1.00 0.00 C ATOM 829 O ILE B 37 -7.259 5.123 -5.423 1.00 0.00 O ATOM 830 CB ILE B 37 -7.225 2.041 -7.022 1.00 0.00 C ATOM 831 CG1 ILE B 37 -6.410 1.366 -8.129 1.00 0.00 C ATOM 832 CG2 ILE B 37 -8.448 2.725 -7.635 1.00 0.00 C ATOM 833 CD1 ILE B 37 -7.272 0.307 -8.820 1.00 0.00 C ATOM 0 H ILE B 37 -5.228 1.332 -5.864 1.00 0.00 H new ATOM 0 HA ILE B 37 -5.906 3.783 -7.015 1.00 0.00 H new ATOM 0 HB ILE B 37 -7.549 1.289 -6.302 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -6.075 2.108 -8.854 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -5.516 0.906 -7.709 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -9.064 1.982 -8.142 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -9.030 3.204 -6.847 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -8.122 3.477 -8.353 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -6.694 -0.175 -9.608 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -7.584 -0.440 -8.091 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -8.153 0.781 -9.254 1.00 0.00 H new ATOM 845 N ALA B 38 -7.882 3.265 -4.428 1.00 0.00 N ATOM 846 CA ALA B 38 -8.729 4.013 -3.454 1.00 0.00 C ATOM 847 C ALA B 38 -7.993 5.262 -2.960 1.00 0.00 C ATOM 848 O ALA B 38 -8.550 6.340 -2.909 1.00 0.00 O ATOM 849 CB ALA B 38 -8.961 3.035 -2.302 1.00 0.00 C ATOM 0 H ALA B 38 -7.880 2.252 -4.312 1.00 0.00 H new ATOM 0 HA ALA B 38 -9.666 4.353 -3.896 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.578 3.510 -1.540 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -9.468 2.145 -2.676 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -8.003 2.751 -1.867 1.00 0.00 H new ATOM 855 N TYR B 39 -6.748 5.125 -2.594 1.00 0.00 N ATOM 856 CA TYR B 39 -5.982 6.306 -2.102 1.00 0.00 C ATOM 857 C TYR B 39 -5.596 7.214 -3.273 1.00 0.00 C ATOM 858 O TYR B 39 -6.010 8.355 -3.350 1.00 0.00 O ATOM 859 CB TYR B 39 -4.731 5.724 -1.444 1.00 0.00 C ATOM 860 CG TYR B 39 -4.002 6.815 -0.697 1.00 0.00 C ATOM 861 CD1 TYR B 39 -4.354 7.114 0.624 1.00 0.00 C ATOM 862 CD2 TYR B 39 -2.975 7.529 -1.327 1.00 0.00 C ATOM 863 CE1 TYR B 39 -3.679 8.127 1.317 1.00 0.00 C ATOM 864 CE2 TYR B 39 -2.301 8.542 -0.634 1.00 0.00 C ATOM 865 CZ TYR B 39 -2.652 8.840 0.687 1.00 0.00 C ATOM 866 OH TYR B 39 -1.988 9.839 1.369 1.00 0.00 O ATOM 0 H TYR B 39 -6.228 4.248 -2.614 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.564 6.912 -1.408 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -5.007 4.922 -0.760 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -4.079 5.288 -2.200 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -5.146 6.564 1.109 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -2.703 7.298 -2.346 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -3.951 8.358 2.336 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -1.510 9.094 -1.120 1.00 0.00 H new ATOM 0 HH TYR B 39 -1.304 10.233 0.788 1.00 0.00 H new ATOM 876 N ALA B 40 -4.805 6.718 -4.186 1.00 0.00 N ATOM 877 CA ALA B 40 -4.392 7.554 -5.349 1.00 0.00 C ATOM 878 C ALA B 40 -5.624 8.052 -6.110 1.00 0.00 C ATOM 879 O ALA B 40 -5.545 8.964 -6.910 1.00 0.00 O ATOM 880 CB ALA B 40 -3.558 6.622 -6.228 1.00 0.00 C ATOM 0 H ALA B 40 -4.427 5.771 -4.177 1.00 0.00 H new ATOM 0 HA ALA B 40 -3.832 8.438 -5.044 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -3.214 7.164 -7.109 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -2.697 6.264 -5.664 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -4.167 5.773 -6.539 1.00 0.00 H new ATOM 886 N LEU B 41 -6.761 7.462 -5.868 1.00 0.00 N ATOM 887 CA LEU B 41 -7.997 7.902 -6.577 1.00 0.00 C ATOM 888 C LEU B 41 -8.840 8.796 -5.663 1.00 0.00 C ATOM 889 O LEU B 41 -9.408 9.781 -6.092 1.00 0.00 O ATOM 890 CB LEU B 41 -8.747 6.610 -6.905 1.00 0.00 C ATOM 891 CG LEU B 41 -9.951 6.930 -7.792 1.00 0.00 C ATOM 892 CD1 LEU B 41 -9.915 6.045 -9.039 1.00 0.00 C ATOM 893 CD2 LEU B 41 -11.241 6.662 -7.014 1.00 0.00 C ATOM 0 H LEU B 41 -6.889 6.694 -5.210 1.00 0.00 H new ATOM 0 HA LEU B 41 -7.776 8.483 -7.473 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -8.083 5.911 -7.413 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -9.077 6.125 -5.986 1.00 0.00 H new ATOM 0 HG LEU B 41 -9.916 7.978 -8.089 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -10.773 6.273 -9.672 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -8.995 6.234 -9.593 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -9.951 4.997 -8.742 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -12.100 6.890 -7.645 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -11.276 5.614 -6.718 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -11.267 7.292 -6.125 1.00 0.00 H new ATOM 905 N LYS B 42 -8.926 8.460 -4.404 1.00 0.00 N ATOM 906 CA LYS B 42 -9.731 9.289 -3.462 1.00 0.00 C ATOM 907 C LYS B 42 -8.956 10.550 -3.070 1.00 0.00 C ATOM 908 O LYS B 42 -9.499 11.468 -2.488 1.00 0.00 O ATOM 909 CB LYS B 42 -9.953 8.395 -2.242 1.00 0.00 C ATOM 910 CG LYS B 42 -10.766 9.155 -1.191 1.00 0.00 C ATOM 911 CD LYS B 42 -10.654 8.440 0.156 1.00 0.00 C ATOM 912 CE LYS B 42 -11.500 9.175 1.197 1.00 0.00 C ATOM 913 NZ LYS B 42 -11.395 8.344 2.430 1.00 0.00 N ATOM 0 H LYS B 42 -8.473 7.647 -3.987 1.00 0.00 H new ATOM 0 HA LYS B 42 -10.671 9.620 -3.903 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -10.478 7.486 -2.535 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -8.994 8.089 -1.823 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -10.400 10.178 -1.103 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -11.810 9.215 -1.497 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -10.992 7.408 0.061 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -9.613 8.407 0.476 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -11.127 10.185 1.368 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -12.536 9.269 0.870 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -11.950 8.783 3.193 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -11.763 7.390 2.238 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -10.399 8.278 2.721 1.00 0.00 H new ATOM 927 N ASN B 43 -7.691 10.601 -3.385 1.00 0.00 N ATOM 928 CA ASN B 43 -6.882 11.801 -3.028 1.00 0.00 C ATOM 929 C ASN B 43 -6.722 12.714 -4.247 1.00 0.00 C ATOM 930 O ASN B 43 -6.255 13.831 -4.141 1.00 0.00 O ATOM 931 CB ASN B 43 -5.526 11.248 -2.590 1.00 0.00 C ATOM 932 CG ASN B 43 -5.603 10.810 -1.125 1.00 0.00 C ATOM 933 OD1 ASN B 43 -5.782 11.627 -0.244 1.00 0.00 O ATOM 934 ND2 ASN B 43 -5.473 9.547 -0.826 1.00 0.00 N ATOM 0 H ASN B 43 -7.183 9.864 -3.874 1.00 0.00 H new ATOM 0 HA ASN B 43 -7.351 12.397 -2.245 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -5.245 10.403 -3.219 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.754 12.008 -2.714 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -5.522 9.246 0.147 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -5.323 8.861 -1.565 1.00 0.00 H new