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 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+ 170:sc= -0.944 (180deg=-0.977) USER MOD Single : B 43 ASN : amide:sc= -2.38! K(o=-2.4!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 8.965 -13.231 1.656 1.00 0.00 N ATOM 570 CA SER B 24 7.514 -12.895 1.580 1.00 0.00 C ATOM 571 C SER B 24 7.339 -11.436 1.152 1.00 0.00 C ATOM 572 O SER B 24 6.473 -11.109 0.366 1.00 0.00 O ATOM 573 CB SER B 24 6.979 -13.109 2.995 1.00 0.00 C ATOM 574 OG SER B 24 5.561 -13.178 2.959 1.00 0.00 O ATOM 0 HA SER B 24 6.983 -13.509 0.852 1.00 0.00 H new ATOM 0 HB2 SER B 24 7.388 -14.028 3.415 1.00 0.00 H new ATOM 0 HB3 SER B 24 7.298 -12.293 3.643 1.00 0.00 H new ATOM 0 HG SER B 24 5.217 -13.317 3.866 1.00 0.00 H new ATOM 580 N ARG B 25 8.161 -10.558 1.658 1.00 0.00 N ATOM 581 CA ARG B 25 8.045 -9.123 1.273 1.00 0.00 C ATOM 582 C ARG B 25 8.122 -8.988 -0.249 1.00 0.00 C ATOM 583 O ARG B 25 7.472 -8.150 -0.840 1.00 0.00 O ATOM 584 CB ARG B 25 9.237 -8.434 1.939 1.00 0.00 C ATOM 585 CG ARG B 25 9.022 -8.399 3.453 1.00 0.00 C ATOM 586 CD ARG B 25 10.049 -7.463 4.095 1.00 0.00 C ATOM 587 NE ARG B 25 9.744 -7.507 5.553 1.00 0.00 N ATOM 588 CZ ARG B 25 8.789 -6.764 6.043 1.00 0.00 C ATOM 589 NH1 ARG B 25 8.821 -5.469 5.883 1.00 0.00 N ATOM 590 NH2 ARG B 25 7.802 -7.315 6.695 1.00 0.00 N ATOM 0 H ARG B 25 8.907 -10.772 2.320 1.00 0.00 H new ATOM 0 HA ARG B 25 7.099 -8.681 1.587 1.00 0.00 H new ATOM 0 HB2 ARG B 25 10.158 -8.968 1.704 1.00 0.00 H new ATOM 0 HB3 ARG B 25 9.348 -7.421 1.553 1.00 0.00 H new ATOM 0 HG2 ARG B 25 8.012 -8.057 3.679 1.00 0.00 H new ATOM 0 HG3 ARG B 25 9.120 -9.402 3.868 1.00 0.00 H new ATOM 0 HD2 ARG B 25 11.067 -7.795 3.894 1.00 0.00 H new ATOM 0 HD3 ARG B 25 9.961 -6.450 3.703 1.00 0.00 H new ATOM 0 HE ARG B 25 10.282 -8.118 6.168 1.00 0.00 H new ATOM 0 HH11 ARG B 25 9.593 -5.037 5.375 1.00 0.00 H new ATOM 0 HH12 ARG B 25 8.074 -4.889 6.266 1.00 0.00 H new ATOM 0 HH21 ARG B 25 7.776 -8.327 6.822 1.00 0.00 H new ATOM 0 HH22 ARG B 25 7.056 -6.734 7.078 1.00 0.00 H new ATOM 604 N ASP B 26 8.908 -9.813 -0.886 1.00 0.00 N ATOM 605 CA ASP B 26 9.022 -9.738 -2.371 1.00 0.00 C ATOM 606 C ASP B 26 7.641 -9.897 -3.008 1.00 0.00 C ATOM 607 O ASP B 26 7.098 -8.970 -3.575 1.00 0.00 O ATOM 608 CB ASP B 26 9.931 -10.904 -2.760 1.00 0.00 C ATOM 609 CG ASP B 26 10.626 -10.587 -4.086 1.00 0.00 C ATOM 610 OD1 ASP B 26 9.940 -10.183 -5.011 1.00 0.00 O ATOM 611 OD2 ASP B 26 11.832 -10.755 -4.154 1.00 0.00 O ATOM 0 H ASP B 26 9.476 -10.535 -0.443 1.00 0.00 H new ATOM 0 HA ASP B 26 9.423 -8.783 -2.709 1.00 0.00 H new ATOM 0 HB2 ASP B 26 10.673 -11.077 -1.980 1.00 0.00 H new ATOM 0 HB3 ASP B 26 9.347 -11.820 -2.853 1.00 0.00 H new ATOM 616 N ARG B 27 7.062 -11.062 -2.915 1.00 0.00 N ATOM 617 CA ARG B 27 5.712 -11.264 -3.512 1.00 0.00 C ATOM 618 C ARG B 27 4.788 -10.122 -3.088 1.00 0.00 C ATOM 619 O ARG B 27 4.235 -9.420 -3.911 1.00 0.00 O ATOM 620 CB ARG B 27 5.219 -12.597 -2.949 1.00 0.00 C ATOM 621 CG ARG B 27 4.218 -13.221 -3.923 1.00 0.00 C ATOM 622 CD ARG B 27 3.965 -14.677 -3.531 1.00 0.00 C ATOM 623 NE ARG B 27 2.823 -15.107 -4.384 1.00 0.00 N ATOM 624 CZ ARG B 27 2.142 -16.177 -4.075 1.00 0.00 C ATOM 625 NH1 ARG B 27 2.759 -17.312 -3.893 1.00 0.00 N ATOM 626 NH2 ARG B 27 0.845 -16.111 -3.949 1.00 0.00 N ATOM 0 H ARG B 27 7.463 -11.879 -2.454 1.00 0.00 H new ATOM 0 HA ARG B 27 5.734 -11.275 -4.602 1.00 0.00 H new ATOM 0 HB2 ARG B 27 6.061 -13.272 -2.793 1.00 0.00 H new ATOM 0 HB3 ARG B 27 4.750 -12.443 -1.977 1.00 0.00 H new ATOM 0 HG2 ARG B 27 3.283 -12.661 -3.908 1.00 0.00 H new ATOM 0 HG3 ARG B 27 4.604 -13.169 -4.941 1.00 0.00 H new ATOM 0 HD2 ARG B 27 4.846 -15.294 -3.709 1.00 0.00 H new ATOM 0 HD3 ARG B 27 3.723 -14.765 -2.472 1.00 0.00 H new ATOM 0 HE ARG B 27 2.572 -14.565 -5.211 1.00 0.00 H new ATOM 0 HH11 ARG B 27 3.773 -17.363 -3.992 1.00 0.00 H new ATOM 0 HH12 ARG B 27 2.227 -18.148 -3.652 1.00 0.00 H new ATOM 0 HH21 ARG B 27 0.363 -15.223 -4.092 1.00 0.00 H new ATOM 0 HH22 ARG B 27 0.313 -16.947 -3.708 1.00 0.00 H new ATOM 640 N ARG B 28 4.625 -9.921 -1.808 1.00 0.00 N ATOM 641 CA ARG B 28 3.746 -8.813 -1.341 1.00 0.00 C ATOM 642 C ARG B 28 4.197 -7.501 -1.983 1.00 0.00 C ATOM 643 O ARG B 28 3.413 -6.595 -2.186 1.00 0.00 O ATOM 644 CB ARG B 28 3.931 -8.760 0.177 1.00 0.00 C ATOM 645 CG ARG B 28 3.253 -7.502 0.729 1.00 0.00 C ATOM 646 CD ARG B 28 2.674 -7.798 2.115 1.00 0.00 C ATOM 647 NE ARG B 28 1.442 -6.963 2.203 1.00 0.00 N ATOM 648 CZ ARG B 28 0.272 -7.504 1.998 1.00 0.00 C ATOM 649 NH1 ARG B 28 -0.602 -7.556 2.966 1.00 0.00 N ATOM 650 NH2 ARG B 28 -0.025 -7.993 0.825 1.00 0.00 N ATOM 0 H ARG B 28 5.061 -10.474 -1.070 1.00 0.00 H new ATOM 0 HA ARG B 28 2.701 -8.968 -1.610 1.00 0.00 H new ATOM 0 HB2 ARG B 28 3.502 -9.650 0.638 1.00 0.00 H new ATOM 0 HB3 ARG B 28 4.992 -8.753 0.425 1.00 0.00 H new ATOM 0 HG2 ARG B 28 3.973 -6.686 0.791 1.00 0.00 H new ATOM 0 HG3 ARG B 28 2.461 -7.178 0.054 1.00 0.00 H new ATOM 0 HD2 ARG B 28 2.442 -8.857 2.228 1.00 0.00 H new ATOM 0 HD3 ARG B 28 3.383 -7.541 2.902 1.00 0.00 H new ATOM 0 HE ARG B 28 1.513 -5.970 2.423 1.00 0.00 H new ATOM 0 HH11 ARG B 28 -0.371 -7.174 3.883 1.00 0.00 H new ATOM 0 HH12 ARG B 28 -1.516 -7.979 2.805 1.00 0.00 H new ATOM 0 HH21 ARG B 28 0.657 -7.953 0.068 1.00 0.00 H new ATOM 0 HH22 ARG B 28 -0.939 -8.416 0.665 1.00 0.00 H new ATOM 664 N ARG B 29 5.458 -7.395 -2.313 1.00 0.00 N ATOM 665 CA ARG B 29 5.956 -6.145 -2.952 1.00 0.00 C ATOM 666 C ARG B 29 5.122 -5.839 -4.196 1.00 0.00 C ATOM 667 O ARG B 29 4.537 -4.782 -4.318 1.00 0.00 O ATOM 668 CB ARG B 29 7.407 -6.436 -3.335 1.00 0.00 C ATOM 669 CG ARG B 29 8.164 -5.116 -3.500 1.00 0.00 C ATOM 670 CD ARG B 29 9.643 -5.406 -3.763 1.00 0.00 C ATOM 671 NE ARG B 29 10.111 -4.267 -4.601 1.00 0.00 N ATOM 672 CZ ARG B 29 10.693 -3.242 -4.042 1.00 0.00 C ATOM 673 NH1 ARG B 29 10.282 -2.811 -2.880 1.00 0.00 N ATOM 674 NH2 ARG B 29 11.686 -2.648 -4.644 1.00 0.00 N ATOM 0 H ARG B 29 6.161 -8.119 -2.167 1.00 0.00 H new ATOM 0 HA ARG B 29 5.884 -5.282 -2.291 1.00 0.00 H new ATOM 0 HB2 ARG B 29 7.882 -7.047 -2.567 1.00 0.00 H new ATOM 0 HB3 ARG B 29 7.442 -7.007 -4.263 1.00 0.00 H new ATOM 0 HG2 ARG B 29 7.742 -4.543 -4.326 1.00 0.00 H new ATOM 0 HG3 ARG B 29 8.056 -4.508 -2.602 1.00 0.00 H new ATOM 0 HD2 ARG B 29 10.205 -5.469 -2.831 1.00 0.00 H new ATOM 0 HD3 ARG B 29 9.774 -6.357 -4.279 1.00 0.00 H new ATOM 0 HE ARG B 29 9.976 -4.288 -5.612 1.00 0.00 H new ATOM 0 HH11 ARG B 29 9.506 -3.276 -2.409 1.00 0.00 H new ATOM 0 HH12 ARG B 29 10.737 -2.010 -2.443 1.00 0.00 H new ATOM 0 HH21 ARG B 29 12.007 -2.985 -5.552 1.00 0.00 H new ATOM 0 HH22 ARG B 29 12.141 -1.847 -4.207 1.00 0.00 H new ATOM 688 N ILE B 30 5.053 -6.763 -5.118 1.00 0.00 N ATOM 689 CA ILE B 30 4.244 -6.520 -6.343 1.00 0.00 C ATOM 690 C ILE B 30 2.778 -6.338 -5.955 1.00 0.00 C ATOM 691 O ILE B 30 2.086 -5.497 -6.491 1.00 0.00 O ATOM 692 CB ILE B 30 4.419 -7.765 -7.209 1.00 0.00 C ATOM 693 CG1 ILE B 30 5.869 -7.853 -7.691 1.00 0.00 C ATOM 694 CG2 ILE B 30 3.485 -7.670 -8.416 1.00 0.00 C ATOM 695 CD1 ILE B 30 6.202 -9.304 -8.043 1.00 0.00 C ATOM 0 H ILE B 30 5.519 -7.669 -5.075 1.00 0.00 H new ATOM 0 HA ILE B 30 4.559 -5.623 -6.875 1.00 0.00 H new ATOM 0 HB ILE B 30 4.178 -8.654 -6.627 1.00 0.00 H new ATOM 0 HG12 ILE B 30 6.013 -7.214 -8.562 1.00 0.00 H new ATOM 0 HG13 ILE B 30 6.544 -7.492 -6.915 1.00 0.00 H new ATOM 0 HG21 ILE B 30 3.605 -8.556 -9.039 1.00 0.00 H new ATOM 0 HG22 ILE B 30 2.453 -7.604 -8.073 1.00 0.00 H new ATOM 0 HG23 ILE B 30 3.731 -6.782 -8.998 1.00 0.00 H new ATOM 0 HD11 ILE B 30 7.235 -9.367 -8.386 1.00 0.00 H new ATOM 0 HD12 ILE B 30 6.074 -9.931 -7.161 1.00 0.00 H new ATOM 0 HD13 ILE B 30 5.535 -9.649 -8.833 1.00 0.00 H new ATOM 707 N ALA B 31 2.300 -7.109 -5.016 1.00 0.00 N ATOM 708 CA ALA B 31 0.882 -6.953 -4.591 1.00 0.00 C ATOM 709 C ALA B 31 0.588 -5.467 -4.400 1.00 0.00 C ATOM 710 O ALA B 31 -0.513 -5.005 -4.623 1.00 0.00 O ATOM 711 CB ALA B 31 0.775 -7.706 -3.263 1.00 0.00 C ATOM 0 H ALA B 31 2.826 -7.834 -4.529 1.00 0.00 H new ATOM 0 HA ALA B 31 0.171 -7.341 -5.320 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -0.245 -7.636 -2.886 1.00 0.00 H new ATOM 0 HB2 ALA B 31 1.034 -8.754 -3.417 1.00 0.00 H new ATOM 0 HB3 ALA B 31 1.460 -7.266 -2.539 1.00 0.00 H new ATOM 717 N ARG B 32 1.580 -4.711 -4.012 1.00 0.00 N ATOM 718 CA ARG B 32 1.373 -3.249 -3.835 1.00 0.00 C ATOM 719 C ARG B 32 0.896 -2.663 -5.163 1.00 0.00 C ATOM 720 O ARG B 32 0.090 -1.756 -5.208 1.00 0.00 O ATOM 721 CB ARG B 32 2.749 -2.688 -3.461 1.00 0.00 C ATOM 722 CG ARG B 32 3.299 -3.427 -2.238 1.00 0.00 C ATOM 723 CD ARG B 32 2.261 -3.402 -1.114 1.00 0.00 C ATOM 724 NE ARG B 32 1.528 -4.693 -1.238 1.00 0.00 N ATOM 725 CZ ARG B 32 0.529 -4.955 -0.439 1.00 0.00 C ATOM 726 NH1 ARG B 32 0.624 -4.682 0.833 1.00 0.00 N ATOM 727 NH2 ARG B 32 -0.565 -5.487 -0.912 1.00 0.00 N ATOM 0 H ARG B 32 2.523 -5.044 -3.811 1.00 0.00 H new ATOM 0 HA ARG B 32 0.631 -3.010 -3.073 1.00 0.00 H new ATOM 0 HB2 ARG B 32 3.436 -2.796 -4.301 1.00 0.00 H new ATOM 0 HB3 ARG B 32 2.671 -1.622 -3.248 1.00 0.00 H new ATOM 0 HG2 ARG B 32 3.540 -4.457 -2.501 1.00 0.00 H new ATOM 0 HG3 ARG B 32 4.224 -2.958 -1.903 1.00 0.00 H new ATOM 0 HD2 ARG B 32 2.738 -3.311 -0.138 1.00 0.00 H new ATOM 0 HD3 ARG B 32 1.586 -2.553 -1.219 1.00 0.00 H new ATOM 0 HE ARG B 32 1.806 -5.372 -1.947 1.00 0.00 H new ATOM 0 HH11 ARG B 32 1.478 -4.264 1.203 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -0.156 -4.886 1.458 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -0.640 -5.699 -1.907 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -1.345 -5.691 -0.287 1.00 0.00 H new ATOM 741 N TRP B 33 1.384 -3.203 -6.247 1.00 0.00 N ATOM 742 CA TRP B 33 0.965 -2.717 -7.589 1.00 0.00 C ATOM 743 C TRP B 33 -0.560 -2.667 -7.662 1.00 0.00 C ATOM 744 O TRP B 33 -1.135 -1.959 -8.464 1.00 0.00 O ATOM 745 CB TRP B 33 1.508 -3.761 -8.567 1.00 0.00 C ATOM 746 CG TRP B 33 0.965 -3.494 -9.932 1.00 0.00 C ATOM 747 CD1 TRP B 33 1.292 -2.430 -10.689 1.00 0.00 C ATOM 748 CD2 TRP B 33 0.012 -4.275 -10.711 1.00 0.00 C ATOM 749 NE1 TRP B 33 0.600 -2.497 -11.884 1.00 0.00 N ATOM 750 CE2 TRP B 33 -0.202 -3.619 -11.946 1.00 0.00 C ATOM 751 CE3 TRP B 33 -0.680 -5.476 -10.469 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -1.072 -4.134 -12.908 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -1.557 -5.996 -11.435 1.00 0.00 C ATOM 754 CH2 TRP B 33 -1.753 -5.327 -12.652 1.00 0.00 C ATOM 0 H TRP B 33 2.061 -3.966 -6.258 1.00 0.00 H new ATOM 0 HA TRP B 33 1.336 -1.716 -7.810 1.00 0.00 H new ATOM 0 HB2 TRP B 33 2.597 -3.727 -8.584 1.00 0.00 H new ATOM 0 HB3 TRP B 33 1.226 -4.762 -8.241 1.00 0.00 H new ATOM 0 HD1 TRP B 33 1.984 -1.650 -10.408 1.00 0.00 H new ATOM 0 HE1 TRP B 33 0.673 -1.803 -12.628 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -0.536 -6.001 -9.536 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -1.218 -3.614 -13.843 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -2.084 -6.918 -11.239 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -2.429 -5.733 -13.390 1.00 0.00 H new ATOM 765 N GLU B 34 -1.214 -3.426 -6.830 1.00 0.00 N ATOM 766 CA GLU B 34 -2.701 -3.444 -6.837 1.00 0.00 C ATOM 767 C GLU B 34 -3.240 -2.745 -5.587 1.00 0.00 C ATOM 768 O GLU B 34 -4.256 -2.080 -5.624 1.00 0.00 O ATOM 769 CB GLU B 34 -3.059 -4.927 -6.838 1.00 0.00 C ATOM 770 CG GLU B 34 -2.345 -5.610 -8.006 1.00 0.00 C ATOM 771 CD GLU B 34 -1.782 -6.957 -7.543 1.00 0.00 C ATOM 772 OE1 GLU B 34 -1.868 -7.237 -6.359 1.00 0.00 O ATOM 773 OE2 GLU B 34 -1.275 -7.684 -8.381 1.00 0.00 O ATOM 0 H GLU B 34 -0.779 -4.039 -6.141 1.00 0.00 H new ATOM 0 HA GLU B 34 -3.131 -2.921 -7.691 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -2.763 -5.387 -5.895 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -4.138 -5.054 -6.930 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -3.039 -5.759 -8.833 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -1.540 -4.975 -8.375 1.00 0.00 H new ATOM 780 N LYS B 35 -2.560 -2.881 -4.482 1.00 0.00 N ATOM 781 CA LYS B 35 -3.027 -2.212 -3.235 1.00 0.00 C ATOM 782 C LYS B 35 -2.626 -0.736 -3.269 1.00 0.00 C ATOM 783 O LYS B 35 -3.188 0.090 -2.578 1.00 0.00 O ATOM 784 CB LYS B 35 -2.308 -2.940 -2.099 1.00 0.00 C ATOM 785 CG LYS B 35 -2.567 -2.207 -0.779 1.00 0.00 C ATOM 786 CD LYS B 35 -2.404 -3.185 0.387 1.00 0.00 C ATOM 787 CE LYS B 35 -2.761 -2.480 1.698 1.00 0.00 C ATOM 788 NZ LYS B 35 -2.403 -3.457 2.765 1.00 0.00 N ATOM 0 H LYS B 35 -1.703 -3.425 -4.389 1.00 0.00 H new ATOM 0 HA LYS B 35 -4.110 -2.253 -3.115 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -2.661 -3.969 -2.031 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -1.238 -2.983 -2.300 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -1.871 -1.375 -0.670 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -3.572 -1.785 -0.776 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -3.048 -4.052 0.241 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -1.379 -3.552 0.427 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -2.205 -1.549 1.811 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -3.820 -2.225 1.734 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -2.618 -3.048 3.697 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -2.953 -4.330 2.635 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -1.388 -3.676 2.709 1.00 0.00 H new ATOM 802 N ARG B 36 -1.657 -0.402 -4.078 1.00 0.00 N ATOM 803 CA ARG B 36 -1.217 1.018 -4.172 1.00 0.00 C ATOM 804 C ARG B 36 -2.107 1.769 -5.165 1.00 0.00 C ATOM 805 O ARG B 36 -2.619 2.832 -4.873 1.00 0.00 O ATOM 806 CB ARG B 36 0.226 0.951 -4.678 1.00 0.00 C ATOM 807 CG ARG B 36 0.709 2.354 -5.054 1.00 0.00 C ATOM 808 CD ARG B 36 1.550 2.926 -3.913 1.00 0.00 C ATOM 809 NE ARG B 36 0.816 4.146 -3.473 1.00 0.00 N ATOM 810 CZ ARG B 36 1.470 5.153 -2.963 1.00 0.00 C ATOM 811 NH1 ARG B 36 2.582 4.948 -2.314 1.00 0.00 N ATOM 812 NH2 ARG B 36 1.010 6.367 -3.104 1.00 0.00 N ATOM 0 H ARG B 36 -1.151 -1.053 -4.678 1.00 0.00 H new ATOM 0 HA ARG B 36 -1.285 1.544 -3.220 1.00 0.00 H new ATOM 0 HB2 ARG B 36 0.872 0.528 -3.908 1.00 0.00 H new ATOM 0 HB3 ARG B 36 0.287 0.291 -5.543 1.00 0.00 H new ATOM 0 HG2 ARG B 36 1.299 2.314 -5.970 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -0.144 3.003 -5.252 1.00 0.00 H new ATOM 0 HD2 ARG B 36 1.650 2.209 -3.098 1.00 0.00 H new ATOM 0 HD3 ARG B 36 2.558 3.170 -4.249 1.00 0.00 H new ATOM 0 HE ARG B 36 -0.198 4.194 -3.571 1.00 0.00 H new ATOM 0 HH11 ARG B 36 2.941 4.000 -2.205 1.00 0.00 H new ATOM 0 HH12 ARG B 36 3.093 5.736 -1.916 1.00 0.00 H new ATOM 0 HH21 ARG B 36 0.140 6.527 -3.612 1.00 0.00 H new ATOM 0 HH22 ARG B 36 1.520 7.155 -2.706 1.00 0.00 H new ATOM 826 N ILE B 37 -2.299 1.222 -6.335 1.00 0.00 N ATOM 827 CA ILE B 37 -3.160 1.903 -7.343 1.00 0.00 C ATOM 828 C ILE B 37 -4.418 2.456 -6.668 1.00 0.00 C ATOM 829 O ILE B 37 -4.749 3.616 -6.808 1.00 0.00 O ATOM 830 CB ILE B 37 -3.530 0.813 -8.352 1.00 0.00 C ATOM 831 CG1 ILE B 37 -2.298 0.442 -9.182 1.00 0.00 C ATOM 832 CG2 ILE B 37 -4.631 1.331 -9.279 1.00 0.00 C ATOM 833 CD1 ILE B 37 -2.664 -0.674 -10.165 1.00 0.00 C ATOM 0 H ILE B 37 -1.897 0.334 -6.636 1.00 0.00 H new ATOM 0 HA ILE B 37 -2.655 2.743 -7.819 1.00 0.00 H new ATOM 0 HB ILE B 37 -3.886 -0.069 -7.819 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -1.935 1.315 -9.725 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -1.490 0.115 -8.528 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -4.896 0.556 -9.998 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -5.509 1.594 -8.689 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -4.274 2.213 -9.811 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -1.788 -0.939 -10.757 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -3.007 -1.548 -9.612 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -3.458 -0.330 -10.827 1.00 0.00 H new ATOM 845 N ALA B 38 -5.120 1.634 -5.937 1.00 0.00 N ATOM 846 CA ALA B 38 -6.358 2.109 -5.253 1.00 0.00 C ATOM 847 C ALA B 38 -6.131 3.491 -4.633 1.00 0.00 C ATOM 848 O ALA B 38 -6.770 4.458 -4.997 1.00 0.00 O ATOM 849 CB ALA B 38 -6.629 1.072 -4.163 1.00 0.00 C ATOM 0 H ALA B 38 -4.890 0.652 -5.783 1.00 0.00 H new ATOM 0 HA ALA B 38 -7.196 2.208 -5.943 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -7.527 1.350 -3.612 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -6.772 0.093 -4.620 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -5.781 1.033 -3.479 1.00 0.00 H new ATOM 855 N TYR B 39 -5.229 3.590 -3.694 1.00 0.00 N ATOM 856 CA TYR B 39 -4.968 4.909 -3.049 1.00 0.00 C ATOM 857 C TYR B 39 -4.526 5.937 -4.093 1.00 0.00 C ATOM 858 O TYR B 39 -5.179 6.938 -4.308 1.00 0.00 O ATOM 859 CB TYR B 39 -3.842 4.644 -2.047 1.00 0.00 C ATOM 860 CG TYR B 39 -3.634 5.869 -1.190 1.00 0.00 C ATOM 861 CD1 TYR B 39 -4.447 6.089 -0.072 1.00 0.00 C ATOM 862 CD2 TYR B 39 -2.626 6.787 -1.513 1.00 0.00 C ATOM 863 CE1 TYR B 39 -4.255 7.226 0.721 1.00 0.00 C ATOM 864 CE2 TYR B 39 -2.433 7.923 -0.719 1.00 0.00 C ATOM 865 CZ TYR B 39 -3.248 8.142 0.398 1.00 0.00 C ATOM 866 OH TYR B 39 -3.058 9.263 1.180 1.00 0.00 O ATOM 0 H TYR B 39 -4.663 2.816 -3.346 1.00 0.00 H new ATOM 0 HA TYR B 39 -5.858 5.313 -2.567 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.092 3.787 -1.421 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -2.921 4.396 -2.575 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -5.223 5.381 0.179 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -1.998 6.618 -2.375 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -4.884 7.396 1.582 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -1.656 8.630 -0.968 1.00 0.00 H new ATOM 0 HH TYR B 39 -2.318 9.793 0.817 1.00 0.00 H new ATOM 876 N ALA B 40 -3.419 5.698 -4.741 1.00 0.00 N ATOM 877 CA ALA B 40 -2.930 6.662 -5.768 1.00 0.00 C ATOM 878 C ALA B 40 -3.998 6.894 -6.841 1.00 0.00 C ATOM 879 O ALA B 40 -3.941 7.850 -7.590 1.00 0.00 O ATOM 880 CB ALA B 40 -1.697 5.995 -6.378 1.00 0.00 C ATOM 0 H ALA B 40 -2.831 4.876 -4.604 1.00 0.00 H new ATOM 0 HA ALA B 40 -2.701 7.637 -5.338 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -1.275 6.643 -7.146 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -0.953 5.824 -5.600 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -1.982 5.042 -6.823 1.00 0.00 H new ATOM 886 N LEU B 41 -4.971 6.029 -6.925 1.00 0.00 N ATOM 887 CA LEU B 41 -6.038 6.202 -7.953 1.00 0.00 C ATOM 888 C LEU B 41 -7.279 6.846 -7.331 1.00 0.00 C ATOM 889 O LEU B 41 -7.963 7.632 -7.958 1.00 0.00 O ATOM 890 CB LEU B 41 -6.356 4.786 -8.436 1.00 0.00 C ATOM 891 CG LEU B 41 -7.537 4.832 -9.407 1.00 0.00 C ATOM 892 CD1 LEU B 41 -7.018 4.759 -10.845 1.00 0.00 C ATOM 893 CD2 LEU B 41 -8.464 3.646 -9.137 1.00 0.00 C ATOM 0 H LEU B 41 -5.074 5.209 -6.327 1.00 0.00 H new ATOM 0 HA LEU B 41 -5.720 6.851 -8.769 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -5.484 4.353 -8.927 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -6.594 4.145 -7.587 1.00 0.00 H new ATOM 0 HG LEU B 41 -8.088 5.762 -9.267 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -7.859 4.792 -11.537 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -6.357 5.604 -11.037 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -6.468 3.829 -10.986 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -9.306 3.678 -9.828 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -7.914 2.715 -9.277 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -8.833 3.699 -8.113 1.00 0.00 H new ATOM 905 N LYS B 42 -7.579 6.518 -6.105 1.00 0.00 N ATOM 906 CA LYS B 42 -8.777 7.110 -5.446 1.00 0.00 C ATOM 907 C LYS B 42 -8.430 8.471 -4.835 1.00 0.00 C ATOM 908 O LYS B 42 -9.294 9.203 -4.396 1.00 0.00 O ATOM 909 CB LYS B 42 -9.163 6.108 -4.357 1.00 0.00 C ATOM 910 CG LYS B 42 -9.930 4.945 -4.991 1.00 0.00 C ATOM 911 CD LYS B 42 -10.434 4.006 -3.894 1.00 0.00 C ATOM 912 CE LYS B 42 -10.931 2.705 -4.528 1.00 0.00 C ATOM 913 NZ LYS B 42 -9.799 1.748 -4.377 1.00 0.00 N ATOM 0 H LYS B 42 -7.046 5.865 -5.530 1.00 0.00 H new ATOM 0 HA LYS B 42 -9.593 7.282 -6.147 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -8.270 5.738 -3.853 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -9.778 6.595 -3.600 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -10.770 5.324 -5.574 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -9.283 4.402 -5.680 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -9.634 3.795 -3.184 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -11.239 4.482 -3.334 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -11.827 2.339 -4.027 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -11.189 2.850 -5.577 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -10.117 0.791 -4.631 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -9.019 2.031 -5.004 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -9.470 1.753 -3.391 1.00 0.00 H new ATOM 927 N ASN B 43 -7.171 8.815 -4.807 1.00 0.00 N ATOM 928 CA ASN B 43 -6.771 10.130 -4.229 1.00 0.00 C ATOM 929 C ASN B 43 -6.126 11.005 -5.307 1.00 0.00 C ATOM 930 O ASN B 43 -5.087 10.678 -5.846 1.00 0.00 O ATOM 931 CB ASN B 43 -5.756 9.792 -3.136 1.00 0.00 C ATOM 932 CG ASN B 43 -6.474 9.124 -1.962 1.00 0.00 C ATOM 933 OD1 ASN B 43 -7.423 9.664 -1.429 1.00 0.00 O ATOM 934 ND2 ASN B 43 -6.057 7.965 -1.534 1.00 0.00 N ATOM 0 H ASN B 43 -6.403 8.243 -5.159 1.00 0.00 H new ATOM 0 HA ASN B 43 -7.623 10.684 -3.836 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.987 9.128 -3.531 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -5.252 10.698 -2.800 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -6.528 7.511 -0.751 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -5.260 7.512 -1.982 1.00 0.00 H new