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 -49:sc= -0.125 USER MOD Single : B 35 LYS NZ :NH3+ 149:sc= -1.49 (180deg=-3.38!) 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= -0.333 K(o=-0.33,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 9.110 -13.198 1.043 1.00 0.00 N ATOM 570 CA SER B 24 7.694 -12.855 1.360 1.00 0.00 C ATOM 571 C SER B 24 7.396 -11.414 0.941 1.00 0.00 C ATOM 572 O SER B 24 6.362 -11.122 0.375 1.00 0.00 O ATOM 573 CB SER B 24 7.578 -13.007 2.876 1.00 0.00 C ATOM 574 OG SER B 24 8.401 -12.042 3.513 1.00 0.00 O ATOM 0 HA SER B 24 6.986 -13.494 0.832 1.00 0.00 H new ATOM 0 HB2 SER B 24 6.541 -12.878 3.187 1.00 0.00 H new ATOM 0 HB3 SER B 24 7.878 -14.011 3.175 1.00 0.00 H new ATOM 0 HG SER B 24 9.296 -12.061 3.114 1.00 0.00 H new ATOM 580 N ARG B 25 8.297 -10.510 1.215 1.00 0.00 N ATOM 581 CA ARG B 25 8.066 -9.089 0.831 1.00 0.00 C ATOM 582 C ARG B 25 7.761 -8.993 -0.666 1.00 0.00 C ATOM 583 O ARG B 25 6.795 -8.381 -1.074 1.00 0.00 O ATOM 584 CB ARG B 25 9.375 -8.371 1.159 1.00 0.00 C ATOM 585 CG ARG B 25 9.580 -8.353 2.676 1.00 0.00 C ATOM 586 CD ARG B 25 10.833 -7.541 3.011 1.00 0.00 C ATOM 587 NE ARG B 25 10.420 -6.119 2.846 1.00 0.00 N ATOM 588 CZ ARG B 25 11.321 -5.175 2.842 1.00 0.00 C ATOM 589 NH1 ARG B 25 12.491 -5.391 2.307 1.00 0.00 N ATOM 590 NH2 ARG B 25 11.052 -4.014 3.376 1.00 0.00 N ATOM 0 H ARG B 25 9.182 -10.694 1.688 1.00 0.00 H new ATOM 0 HA ARG B 25 7.219 -8.650 1.358 1.00 0.00 H new ATOM 0 HB2 ARG B 25 10.211 -8.876 0.674 1.00 0.00 H new ATOM 0 HB3 ARG B 25 9.350 -7.352 0.772 1.00 0.00 H new ATOM 0 HG2 ARG B 25 8.709 -7.917 3.166 1.00 0.00 H new ATOM 0 HG3 ARG B 25 9.682 -9.371 3.052 1.00 0.00 H new ATOM 0 HD2 ARG B 25 11.173 -7.739 4.028 1.00 0.00 H new ATOM 0 HD3 ARG B 25 11.658 -7.793 2.345 1.00 0.00 H new ATOM 0 HE ARG B 25 9.434 -5.884 2.736 1.00 0.00 H new ATOM 0 HH11 ARG B 25 12.702 -6.298 1.891 1.00 0.00 H new ATOM 0 HH12 ARG B 25 13.195 -4.653 2.304 1.00 0.00 H new ATOM 0 HH21 ARG B 25 10.138 -3.845 3.796 1.00 0.00 H new ATOM 0 HH22 ARG B 25 11.756 -3.276 3.373 1.00 0.00 H new ATOM 604 N ASP B 26 8.578 -9.594 -1.486 1.00 0.00 N ATOM 605 CA ASP B 26 8.336 -9.538 -2.956 1.00 0.00 C ATOM 606 C ASP B 26 6.880 -9.897 -3.269 1.00 0.00 C ATOM 607 O ASP B 26 6.133 -9.096 -3.794 1.00 0.00 O ATOM 608 CB ASP B 26 9.286 -10.574 -3.554 1.00 0.00 C ATOM 609 CG ASP B 26 10.717 -10.031 -3.523 1.00 0.00 C ATOM 610 OD1 ASP B 26 10.910 -8.903 -3.947 1.00 0.00 O ATOM 611 OD2 ASP B 26 11.594 -10.751 -3.077 1.00 0.00 O ATOM 0 H ASP B 26 9.403 -10.122 -1.202 1.00 0.00 H new ATOM 0 HA ASP B 26 8.510 -8.543 -3.365 1.00 0.00 H new ATOM 0 HB2 ASP B 26 9.227 -11.505 -2.991 1.00 0.00 H new ATOM 0 HB3 ASP B 26 8.994 -10.802 -4.579 1.00 0.00 H new ATOM 616 N ARG B 27 6.470 -11.094 -2.951 1.00 0.00 N ATOM 617 CA ARG B 27 5.062 -11.495 -3.233 1.00 0.00 C ATOM 618 C ARG B 27 4.093 -10.476 -2.629 1.00 0.00 C ATOM 619 O ARG B 27 3.232 -9.948 -3.305 1.00 0.00 O ATOM 620 CB ARG B 27 4.894 -12.859 -2.562 1.00 0.00 C ATOM 621 CG ARG B 27 3.569 -13.483 -3.001 1.00 0.00 C ATOM 622 CD ARG B 27 3.694 -13.983 -4.442 1.00 0.00 C ATOM 623 NE ARG B 27 2.416 -14.699 -4.711 1.00 0.00 N ATOM 624 CZ ARG B 27 2.226 -15.285 -5.862 1.00 0.00 C ATOM 625 NH1 ARG B 27 2.899 -14.896 -6.910 1.00 0.00 N ATOM 626 NH2 ARG B 27 1.364 -16.259 -5.964 1.00 0.00 N ATOM 0 H ARG B 27 7.047 -11.810 -2.509 1.00 0.00 H new ATOM 0 HA ARG B 27 4.852 -11.540 -4.302 1.00 0.00 H new ATOM 0 HB2 ARG B 27 5.723 -13.513 -2.831 1.00 0.00 H new ATOM 0 HB3 ARG B 27 4.914 -12.748 -1.478 1.00 0.00 H new ATOM 0 HG2 ARG B 27 3.307 -14.309 -2.340 1.00 0.00 H new ATOM 0 HG3 ARG B 27 2.767 -12.749 -2.928 1.00 0.00 H new ATOM 0 HD2 ARG B 27 3.837 -13.155 -5.137 1.00 0.00 H new ATOM 0 HD3 ARG B 27 4.551 -14.647 -4.557 1.00 0.00 H new ATOM 0 HE ARG B 27 1.689 -14.731 -3.996 1.00 0.00 H new ATOM 0 HH11 ARG B 27 3.573 -14.135 -6.830 1.00 0.00 H new ATOM 0 HH12 ARG B 27 2.751 -15.353 -7.810 1.00 0.00 H new ATOM 0 HH21 ARG B 27 0.838 -16.563 -5.144 1.00 0.00 H new ATOM 0 HH22 ARG B 27 1.216 -16.717 -6.863 1.00 0.00 H new ATOM 640 N ARG B 28 4.228 -10.192 -1.362 1.00 0.00 N ATOM 641 CA ARG B 28 3.313 -9.205 -0.721 1.00 0.00 C ATOM 642 C ARG B 28 3.545 -7.812 -1.312 1.00 0.00 C ATOM 643 O ARG B 28 2.713 -6.933 -1.197 1.00 0.00 O ATOM 644 CB ARG B 28 3.680 -9.225 0.764 1.00 0.00 C ATOM 645 CG ARG B 28 2.925 -8.109 1.491 1.00 0.00 C ATOM 646 CD ARG B 28 1.483 -8.550 1.750 1.00 0.00 C ATOM 647 NE ARG B 28 0.779 -7.314 2.198 1.00 0.00 N ATOM 648 CZ ARG B 28 -0.519 -7.315 2.331 1.00 0.00 C ATOM 649 NH1 ARG B 28 -1.054 -7.277 3.521 1.00 0.00 N ATOM 650 NH2 ARG B 28 -1.283 -7.354 1.273 1.00 0.00 N ATOM 0 H ARG B 28 4.930 -10.599 -0.745 1.00 0.00 H new ATOM 0 HA ARG B 28 2.263 -9.450 -0.883 1.00 0.00 H new ATOM 0 HB2 ARG B 28 3.428 -10.192 1.199 1.00 0.00 H new ATOM 0 HB3 ARG B 28 4.755 -9.091 0.886 1.00 0.00 H new ATOM 0 HG2 ARG B 28 3.420 -7.876 2.434 1.00 0.00 H new ATOM 0 HG3 ARG B 28 2.936 -7.199 0.892 1.00 0.00 H new ATOM 0 HD2 ARG B 28 1.027 -8.960 0.849 1.00 0.00 H new ATOM 0 HD3 ARG B 28 1.439 -9.328 2.512 1.00 0.00 H new ATOM 0 HE ARG B 28 1.312 -6.468 2.400 1.00 0.00 H new ATOM 0 HH11 ARG B 28 -0.457 -7.246 4.348 1.00 0.00 H new ATOM 0 HH12 ARG B 28 -2.069 -7.278 3.624 1.00 0.00 H new ATOM 0 HH21 ARG B 28 -0.865 -7.384 0.343 1.00 0.00 H new ATOM 0 HH22 ARG B 28 -2.298 -7.355 1.376 1.00 0.00 H new ATOM 664 N ARG B 29 4.667 -7.603 -1.946 1.00 0.00 N ATOM 665 CA ARG B 29 4.944 -6.265 -2.543 1.00 0.00 C ATOM 666 C ARG B 29 4.032 -6.029 -3.748 1.00 0.00 C ATOM 667 O ARG B 29 3.583 -4.925 -3.988 1.00 0.00 O ATOM 668 CB ARG B 29 6.409 -6.312 -2.980 1.00 0.00 C ATOM 669 CG ARG B 29 6.830 -4.932 -3.493 1.00 0.00 C ATOM 670 CD ARG B 29 8.102 -5.065 -4.333 1.00 0.00 C ATOM 671 NE ARG B 29 9.192 -5.293 -3.343 1.00 0.00 N ATOM 672 CZ ARG B 29 10.369 -4.762 -3.534 1.00 0.00 C ATOM 673 NH1 ARG B 29 11.328 -5.473 -4.063 1.00 0.00 N ATOM 674 NH2 ARG B 29 10.589 -3.521 -3.195 1.00 0.00 N ATOM 0 H ARG B 29 5.402 -8.298 -2.076 1.00 0.00 H new ATOM 0 HA ARG B 29 4.760 -5.454 -1.838 1.00 0.00 H new ATOM 0 HB2 ARG B 29 7.041 -6.609 -2.143 1.00 0.00 H new ATOM 0 HB3 ARG B 29 6.543 -7.060 -3.762 1.00 0.00 H new ATOM 0 HG2 ARG B 29 6.030 -4.495 -4.092 1.00 0.00 H new ATOM 0 HG3 ARG B 29 7.004 -4.258 -2.654 1.00 0.00 H new ATOM 0 HD2 ARG B 29 8.027 -5.895 -5.036 1.00 0.00 H new ATOM 0 HD3 ARG B 29 8.284 -4.165 -4.921 1.00 0.00 H new ATOM 0 HE ARG B 29 9.018 -5.864 -2.516 1.00 0.00 H new ATOM 0 HH11 ARG B 29 11.157 -6.443 -4.327 1.00 0.00 H new ATOM 0 HH12 ARG B 29 12.248 -5.058 -4.212 1.00 0.00 H new ATOM 0 HH21 ARG B 29 9.841 -2.965 -2.780 1.00 0.00 H new ATOM 0 HH22 ARG B 29 11.509 -3.107 -3.345 1.00 0.00 H new ATOM 688 N ILE B 30 3.749 -7.052 -4.510 1.00 0.00 N ATOM 689 CA ILE B 30 2.863 -6.863 -5.693 1.00 0.00 C ATOM 690 C ILE B 30 1.423 -6.638 -5.239 1.00 0.00 C ATOM 691 O ILE B 30 0.735 -5.782 -5.748 1.00 0.00 O ATOM 692 CB ILE B 30 2.963 -8.150 -6.505 1.00 0.00 C ATOM 693 CG1 ILE B 30 4.415 -8.378 -6.932 1.00 0.00 C ATOM 694 CG2 ILE B 30 2.074 -8.019 -7.744 1.00 0.00 C ATOM 695 CD1 ILE B 30 4.866 -7.234 -7.841 1.00 0.00 C ATOM 0 H ILE B 30 4.090 -8.002 -4.366 1.00 0.00 H new ATOM 0 HA ILE B 30 3.161 -5.996 -6.282 1.00 0.00 H new ATOM 0 HB ILE B 30 2.635 -8.997 -5.902 1.00 0.00 H new ATOM 0 HG12 ILE B 30 5.059 -8.434 -6.054 1.00 0.00 H new ATOM 0 HG13 ILE B 30 4.506 -9.330 -7.455 1.00 0.00 H new ATOM 0 HG21 ILE B 30 2.136 -8.933 -8.335 1.00 0.00 H new ATOM 0 HG22 ILE B 30 1.041 -7.856 -7.435 1.00 0.00 H new ATOM 0 HG23 ILE B 30 2.411 -7.175 -8.346 1.00 0.00 H new ATOM 0 HD11 ILE B 30 5.900 -7.397 -8.145 1.00 0.00 H new ATOM 0 HD12 ILE B 30 4.229 -7.199 -8.725 1.00 0.00 H new ATOM 0 HD13 ILE B 30 4.791 -6.290 -7.302 1.00 0.00 H new ATOM 707 N ALA B 31 0.955 -7.394 -4.283 1.00 0.00 N ATOM 708 CA ALA B 31 -0.443 -7.190 -3.814 1.00 0.00 C ATOM 709 C ALA B 31 -0.682 -5.695 -3.619 1.00 0.00 C ATOM 710 O ALA B 31 -1.788 -5.206 -3.742 1.00 0.00 O ATOM 711 CB ALA B 31 -0.538 -7.937 -2.483 1.00 0.00 C ATOM 0 H ALA B 31 1.474 -8.135 -3.812 1.00 0.00 H new ATOM 0 HA ALA B 31 -1.188 -7.556 -4.520 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -1.544 -7.830 -2.077 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -0.321 -8.993 -2.642 1.00 0.00 H new ATOM 0 HB3 ALA B 31 0.183 -7.521 -1.780 1.00 0.00 H new ATOM 717 N ARG B 32 0.362 -4.964 -3.340 1.00 0.00 N ATOM 718 CA ARG B 32 0.217 -3.494 -3.165 1.00 0.00 C ATOM 719 C ARG B 32 -0.070 -2.865 -4.528 1.00 0.00 C ATOM 720 O ARG B 32 -0.829 -1.926 -4.646 1.00 0.00 O ATOM 721 CB ARG B 32 1.565 -3.022 -2.613 1.00 0.00 C ATOM 722 CG ARG B 32 2.041 -3.993 -1.528 1.00 0.00 C ATOM 723 CD ARG B 32 2.835 -3.229 -0.467 1.00 0.00 C ATOM 724 NE ARG B 32 4.131 -2.898 -1.125 1.00 0.00 N ATOM 725 CZ ARG B 32 5.228 -2.849 -0.421 1.00 0.00 C ATOM 726 NH1 ARG B 32 5.437 -3.724 0.524 1.00 0.00 N ATOM 727 NH2 ARG B 32 6.118 -1.924 -0.661 1.00 0.00 N ATOM 0 H ARG B 32 1.310 -5.323 -3.226 1.00 0.00 H new ATOM 0 HA ARG B 32 -0.598 -3.217 -2.496 1.00 0.00 H new ATOM 0 HB2 ARG B 32 2.300 -2.968 -3.416 1.00 0.00 H new ATOM 0 HB3 ARG B 32 1.470 -2.018 -2.201 1.00 0.00 H new ATOM 0 HG2 ARG B 32 1.186 -4.489 -1.069 1.00 0.00 H new ATOM 0 HG3 ARG B 32 2.662 -4.772 -1.970 1.00 0.00 H new ATOM 0 HD2 ARG B 32 2.309 -2.327 -0.153 1.00 0.00 H new ATOM 0 HD3 ARG B 32 2.988 -3.836 0.425 1.00 0.00 H new ATOM 0 HE ARG B 32 4.160 -2.710 -2.127 1.00 0.00 H new ATOM 0 HH11 ARG B 32 4.742 -4.447 0.713 1.00 0.00 H new ATOM 0 HH12 ARG B 32 6.295 -3.685 1.074 1.00 0.00 H new ATOM 0 HH21 ARG B 32 5.956 -1.239 -1.399 1.00 0.00 H new ATOM 0 HH22 ARG B 32 6.976 -1.886 -0.110 1.00 0.00 H new ATOM 741 N TRP B 33 0.516 -3.402 -5.565 1.00 0.00 N ATOM 742 CA TRP B 33 0.264 -2.863 -6.930 1.00 0.00 C ATOM 743 C TRP B 33 -1.237 -2.672 -7.123 1.00 0.00 C ATOM 744 O TRP B 33 -1.684 -1.859 -7.906 1.00 0.00 O ATOM 745 CB TRP B 33 0.781 -3.942 -7.884 1.00 0.00 C ATOM 746 CG TRP B 33 0.335 -3.624 -9.274 1.00 0.00 C ATOM 747 CD1 TRP B 33 0.756 -2.563 -9.986 1.00 0.00 C ATOM 748 CD2 TRP B 33 -0.604 -4.343 -10.126 1.00 0.00 C ATOM 749 NE1 TRP B 33 0.140 -2.577 -11.224 1.00 0.00 N ATOM 750 CE2 TRP B 33 -0.709 -3.655 -11.358 1.00 0.00 C ATOM 751 CE3 TRP B 33 -1.366 -5.512 -9.952 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -1.541 -4.110 -12.382 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -2.205 -5.972 -10.980 1.00 0.00 C ATOM 754 CH2 TRP B 33 -2.293 -5.273 -12.192 1.00 0.00 C ATOM 0 H TRP B 33 1.159 -4.192 -5.524 1.00 0.00 H new ATOM 0 HA TRP B 33 0.750 -1.902 -7.100 1.00 0.00 H new ATOM 0 HB2 TRP B 33 1.869 -3.991 -7.841 1.00 0.00 H new ATOM 0 HB3 TRP B 33 0.405 -4.920 -7.584 1.00 0.00 H new ATOM 0 HD1 TRP B 33 1.462 -1.820 -9.645 1.00 0.00 H new ATOM 0 HE1 TRP B 33 0.295 -1.876 -11.949 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -1.306 -6.059 -9.023 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -1.603 -3.568 -13.314 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -2.787 -6.871 -10.836 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -2.941 -5.632 -12.978 1.00 0.00 H new ATOM 765 N GLU B 34 -2.016 -3.432 -6.407 1.00 0.00 N ATOM 766 CA GLU B 34 -3.493 -3.326 -6.529 1.00 0.00 C ATOM 767 C GLU B 34 -4.055 -2.520 -5.356 1.00 0.00 C ATOM 768 O GLU B 34 -4.999 -1.768 -5.502 1.00 0.00 O ATOM 769 CB GLU B 34 -3.973 -4.774 -6.492 1.00 0.00 C ATOM 770 CG GLU B 34 -3.286 -5.546 -7.621 1.00 0.00 C ATOM 771 CD GLU B 34 -2.955 -6.962 -7.144 1.00 0.00 C ATOM 772 OE1 GLU B 34 -2.623 -7.111 -5.980 1.00 0.00 O ATOM 773 OE2 GLU B 34 -3.039 -7.872 -7.952 1.00 0.00 O ATOM 0 H GLU B 34 -1.688 -4.128 -5.737 1.00 0.00 H new ATOM 0 HA GLU B 34 -3.817 -2.814 -7.435 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -3.739 -5.226 -5.528 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -5.056 -4.817 -6.609 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -3.936 -5.588 -8.495 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -2.375 -5.031 -7.926 1.00 0.00 H new ATOM 780 N LYS B 35 -3.471 -2.656 -4.197 1.00 0.00 N ATOM 781 CA LYS B 35 -3.960 -1.882 -3.022 1.00 0.00 C ATOM 782 C LYS B 35 -3.410 -0.455 -3.092 1.00 0.00 C ATOM 783 O LYS B 35 -3.886 0.442 -2.423 1.00 0.00 O ATOM 784 CB LYS B 35 -3.404 -2.615 -1.801 1.00 0.00 C ATOM 785 CG LYS B 35 -3.983 -4.031 -1.748 1.00 0.00 C ATOM 786 CD LYS B 35 -3.944 -4.542 -0.306 1.00 0.00 C ATOM 787 CE LYS B 35 -4.360 -6.014 -0.277 1.00 0.00 C ATOM 788 NZ LYS B 35 -3.455 -6.686 -1.251 1.00 0.00 N ATOM 0 H LYS B 35 -2.677 -3.269 -4.013 1.00 0.00 H new ATOM 0 HA LYS B 35 -5.047 -1.813 -2.985 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -2.316 -2.657 -1.853 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -3.659 -2.072 -0.891 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -5.008 -4.031 -2.118 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -3.411 -4.694 -2.396 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -2.941 -4.428 0.105 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -4.613 -3.951 0.319 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -4.249 -6.436 0.722 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -5.406 -6.135 -0.560 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -3.283 -7.665 -0.946 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -3.898 -6.689 -2.192 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -2.551 -6.173 -1.296 1.00 0.00 H new ATOM 802 N ARG B 36 -2.413 -0.244 -3.908 1.00 0.00 N ATOM 803 CA ARG B 36 -1.824 1.118 -4.043 1.00 0.00 C ATOM 804 C ARG B 36 -2.659 1.949 -5.018 1.00 0.00 C ATOM 805 O ARG B 36 -3.025 3.073 -4.740 1.00 0.00 O ATOM 806 CB ARG B 36 -0.421 0.889 -4.616 1.00 0.00 C ATOM 807 CG ARG B 36 0.518 2.048 -4.239 1.00 0.00 C ATOM 808 CD ARG B 36 -0.238 3.382 -4.240 1.00 0.00 C ATOM 809 NE ARG B 36 0.674 4.334 -3.545 1.00 0.00 N ATOM 810 CZ ARG B 36 0.500 5.619 -3.679 1.00 0.00 C ATOM 811 NH1 ARG B 36 -0.698 6.097 -3.880 1.00 0.00 N ATOM 812 NH2 ARG B 36 1.522 6.427 -3.612 1.00 0.00 N ATOM 0 H ARG B 36 -1.979 -0.961 -4.490 1.00 0.00 H new ATOM 0 HA ARG B 36 -1.797 1.654 -3.094 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -0.017 -0.050 -4.237 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -0.477 0.798 -5.701 1.00 0.00 H new ATOM 0 HG2 ARG B 36 0.947 1.869 -3.253 1.00 0.00 H new ATOM 0 HG3 ARG B 36 1.348 2.094 -4.944 1.00 0.00 H new ATOM 0 HD2 ARG B 36 -0.456 3.713 -5.255 1.00 0.00 H new ATOM 0 HD3 ARG B 36 -1.192 3.297 -3.720 1.00 0.00 H new ATOM 0 HE ARG B 36 1.434 3.980 -2.964 1.00 0.00 H new ATOM 0 HH11 ARG B 36 -1.497 5.465 -3.932 1.00 0.00 H new ATOM 0 HH12 ARG B 36 -0.835 7.102 -3.985 1.00 0.00 H new ATOM 0 HH21 ARG B 36 2.458 6.053 -3.455 1.00 0.00 H new ATOM 0 HH22 ARG B 36 1.385 7.432 -3.717 1.00 0.00 H new ATOM 826 N ILE B 37 -2.961 1.396 -6.161 1.00 0.00 N ATOM 827 CA ILE B 37 -3.773 2.144 -7.163 1.00 0.00 C ATOM 828 C ILE B 37 -5.000 2.759 -6.488 1.00 0.00 C ATOM 829 O ILE B 37 -5.302 3.921 -6.668 1.00 0.00 O ATOM 830 CB ILE B 37 -4.194 1.096 -8.194 1.00 0.00 C ATOM 831 CG1 ILE B 37 -2.954 0.525 -8.887 1.00 0.00 C ATOM 832 CG2 ILE B 37 -5.107 1.745 -9.236 1.00 0.00 C ATOM 833 CD1 ILE B 37 -3.372 -0.605 -9.830 1.00 0.00 C ATOM 0 H ILE B 37 -2.680 0.457 -6.445 1.00 0.00 H new ATOM 0 HA ILE B 37 -3.217 2.962 -7.621 1.00 0.00 H new ATOM 0 HB ILE B 37 -4.728 0.290 -7.691 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -2.443 1.309 -9.446 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -2.249 0.151 -8.145 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -5.408 0.999 -9.971 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -5.993 2.147 -8.744 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -4.572 2.552 -9.736 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -2.490 -1.012 -10.324 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -3.864 -1.392 -9.259 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -4.061 -0.217 -10.580 1.00 0.00 H new ATOM 845 N ALA B 38 -5.709 1.990 -5.709 1.00 0.00 N ATOM 846 CA ALA B 38 -6.915 2.535 -5.022 1.00 0.00 C ATOM 847 C ALA B 38 -6.580 3.875 -4.363 1.00 0.00 C ATOM 848 O ALA B 38 -7.280 4.854 -4.532 1.00 0.00 O ATOM 849 CB ALA B 38 -7.274 1.491 -3.965 1.00 0.00 C ATOM 0 H ALA B 38 -5.506 1.009 -5.518 1.00 0.00 H new ATOM 0 HA ALA B 38 -7.740 2.715 -5.711 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -8.155 1.819 -3.414 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -7.484 0.538 -4.451 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -6.439 1.370 -3.275 1.00 0.00 H new ATOM 855 N TYR B 39 -5.512 3.929 -3.615 1.00 0.00 N ATOM 856 CA TYR B 39 -5.130 5.207 -2.946 1.00 0.00 C ATOM 857 C TYR B 39 -4.630 6.217 -3.983 1.00 0.00 C ATOM 858 O TYR B 39 -5.171 7.296 -4.125 1.00 0.00 O ATOM 859 CB TYR B 39 -4.001 4.824 -1.988 1.00 0.00 C ATOM 860 CG TYR B 39 -3.671 6.001 -1.100 1.00 0.00 C ATOM 861 CD1 TYR B 39 -2.709 6.934 -1.504 1.00 0.00 C ATOM 862 CD2 TYR B 39 -4.324 6.158 0.129 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.400 8.023 -0.682 1.00 0.00 C ATOM 864 CE2 TYR B 39 -4.016 7.247 0.951 1.00 0.00 C ATOM 865 CZ TYR B 39 -3.053 8.180 0.546 1.00 0.00 C ATOM 866 OH TYR B 39 -2.748 9.254 1.358 1.00 0.00 O ATOM 0 H TYR B 39 -4.886 3.143 -3.438 1.00 0.00 H new ATOM 0 HA TYR B 39 -5.969 5.671 -2.428 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.299 3.969 -1.381 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.118 4.522 -2.552 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.205 6.813 -2.451 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -5.066 5.438 0.442 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.658 8.742 -0.995 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -4.521 7.368 1.898 1.00 0.00 H new ATOM 0 HH TYR B 39 -3.292 9.214 2.172 1.00 0.00 H new ATOM 876 N ALA B 40 -3.599 5.875 -4.705 1.00 0.00 N ATOM 877 CA ALA B 40 -3.057 6.814 -5.731 1.00 0.00 C ATOM 878 C ALA B 40 -4.130 7.154 -6.770 1.00 0.00 C ATOM 879 O ALA B 40 -4.052 8.160 -7.447 1.00 0.00 O ATOM 880 CB ALA B 40 -1.900 6.059 -6.385 1.00 0.00 C ATOM 0 H ALA B 40 -3.107 4.985 -4.630 1.00 0.00 H new ATOM 0 HA ALA B 40 -2.736 7.758 -5.292 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -1.446 6.684 -7.154 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -1.153 5.813 -5.630 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -2.274 5.141 -6.838 1.00 0.00 H new ATOM 886 N LEU B 41 -5.129 6.327 -6.903 1.00 0.00 N ATOM 887 CA LEU B 41 -6.201 6.609 -7.901 1.00 0.00 C ATOM 888 C LEU B 41 -7.390 7.290 -7.219 1.00 0.00 C ATOM 889 O LEU B 41 -7.977 8.212 -7.749 1.00 0.00 O ATOM 890 CB LEU B 41 -6.609 5.239 -8.445 1.00 0.00 C ATOM 891 CG LEU B 41 -7.576 5.424 -9.616 1.00 0.00 C ATOM 892 CD1 LEU B 41 -7.483 4.218 -10.552 1.00 0.00 C ATOM 893 CD2 LEU B 41 -9.005 5.547 -9.081 1.00 0.00 C ATOM 0 H LEU B 41 -5.251 5.469 -6.365 1.00 0.00 H new ATOM 0 HA LEU B 41 -5.862 7.277 -8.693 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -5.727 4.688 -8.771 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -7.081 4.649 -7.659 1.00 0.00 H new ATOM 0 HG LEU B 41 -7.314 6.329 -10.165 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -8.172 4.351 -11.386 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -6.465 4.131 -10.933 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -7.745 3.312 -10.005 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -9.695 5.679 -9.914 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -9.267 4.642 -8.532 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -9.071 6.407 -8.415 1.00 0.00 H new ATOM 905 N LYS B 42 -7.749 6.842 -6.047 1.00 0.00 N ATOM 906 CA LYS B 42 -8.900 7.462 -5.331 1.00 0.00 C ATOM 907 C LYS B 42 -8.509 8.842 -4.794 1.00 0.00 C ATOM 908 O LYS B 42 -9.350 9.625 -4.398 1.00 0.00 O ATOM 909 CB LYS B 42 -9.212 6.506 -4.180 1.00 0.00 C ATOM 910 CG LYS B 42 -10.493 6.954 -3.473 1.00 0.00 C ATOM 911 CD LYS B 42 -10.587 6.270 -2.107 1.00 0.00 C ATOM 912 CE LYS B 42 -11.651 6.966 -1.257 1.00 0.00 C ATOM 913 NZ LYS B 42 -11.818 6.090 -0.063 1.00 0.00 N ATOM 0 H LYS B 42 -7.295 6.073 -5.554 1.00 0.00 H new ATOM 0 HA LYS B 42 -9.761 7.609 -5.983 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -9.330 5.491 -4.559 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -8.382 6.488 -3.474 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -10.494 8.037 -3.350 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -11.363 6.701 -4.079 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -10.839 5.217 -2.233 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -9.622 6.309 -1.602 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -11.335 7.969 -0.971 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -12.588 7.071 -1.804 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -12.533 6.500 0.571 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -12.126 5.144 -0.367 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -10.912 6.014 0.441 1.00 0.00 H new ATOM 927 N ASN B 43 -7.240 9.146 -4.775 1.00 0.00 N ATOM 928 CA ASN B 43 -6.800 10.475 -4.262 1.00 0.00 C ATOM 929 C ASN B 43 -6.467 11.409 -5.428 1.00 0.00 C ATOM 930 O ASN B 43 -6.136 12.562 -5.238 1.00 0.00 O ATOM 931 CB ASN B 43 -5.547 10.184 -3.434 1.00 0.00 C ATOM 932 CG ASN B 43 -5.956 9.772 -2.018 1.00 0.00 C ATOM 933 OD1 ASN B 43 -6.958 10.230 -1.506 1.00 0.00 O ATOM 934 ND2 ASN B 43 -5.218 8.921 -1.360 1.00 0.00 N ATOM 0 H ASN B 43 -6.489 8.532 -5.092 1.00 0.00 H new ATOM 0 HA ASN B 43 -7.574 10.967 -3.673 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.965 9.390 -3.902 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -4.909 11.067 -3.397 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -5.482 8.640 -0.416 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -4.377 8.536 -1.790 1.00 0.00 H new