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= 0.196 K(o=0.2,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 569 N SER B 24 6.987 -13.420 -0.365 1.00 0.00 N ATOM 570 CA SER B 24 5.789 -13.007 0.423 1.00 0.00 C ATOM 571 C SER B 24 5.368 -11.583 0.047 1.00 0.00 C ATOM 572 O SER B 24 4.258 -11.347 -0.384 1.00 0.00 O ATOM 573 CB SER B 24 6.234 -13.066 1.884 1.00 0.00 C ATOM 574 OG SER B 24 5.102 -13.265 2.716 1.00 0.00 O ATOM 0 HA SER B 24 4.930 -13.651 0.232 1.00 0.00 H new ATOM 0 HB2 SER B 24 6.949 -13.876 2.025 1.00 0.00 H new ATOM 0 HB3 SER B 24 6.742 -12.141 2.158 1.00 0.00 H new ATOM 0 HG SER B 24 5.387 -13.305 3.653 1.00 0.00 H new ATOM 580 N ARG B 25 6.247 -10.633 0.211 1.00 0.00 N ATOM 581 CA ARG B 25 5.898 -9.225 -0.135 1.00 0.00 C ATOM 582 C ARG B 25 5.608 -9.105 -1.633 1.00 0.00 C ATOM 583 O ARG B 25 4.999 -8.155 -2.084 1.00 0.00 O ATOM 584 CB ARG B 25 7.134 -8.407 0.238 1.00 0.00 C ATOM 585 CG ARG B 25 6.801 -6.917 0.162 1.00 0.00 C ATOM 586 CD ARG B 25 7.986 -6.101 0.681 1.00 0.00 C ATOM 587 NE ARG B 25 7.722 -4.711 0.213 1.00 0.00 N ATOM 588 CZ ARG B 25 8.575 -3.760 0.476 1.00 0.00 C ATOM 589 NH1 ARG B 25 8.328 -2.908 1.432 1.00 0.00 N ATOM 590 NH2 ARG B 25 9.675 -3.659 -0.220 1.00 0.00 N ATOM 0 H ARG B 25 7.192 -10.770 0.570 1.00 0.00 H new ATOM 0 HA ARG B 25 5.007 -8.880 0.390 1.00 0.00 H new ATOM 0 HB2 ARG B 25 7.465 -8.666 1.244 1.00 0.00 H new ATOM 0 HB3 ARG B 25 7.956 -8.642 -0.438 1.00 0.00 H new ATOM 0 HG2 ARG B 25 6.575 -6.636 -0.867 1.00 0.00 H new ATOM 0 HG3 ARG B 25 5.911 -6.702 0.754 1.00 0.00 H new ATOM 0 HD2 ARG B 25 8.053 -6.147 1.768 1.00 0.00 H new ATOM 0 HD3 ARG B 25 8.930 -6.479 0.288 1.00 0.00 H new ATOM 0 HE ARG B 25 6.873 -4.503 -0.313 1.00 0.00 H new ATOM 0 HH11 ARG B 25 7.468 -2.985 1.974 1.00 0.00 H new ATOM 0 HH12 ARG B 25 8.995 -2.164 1.637 1.00 0.00 H new ATOM 0 HH21 ARG B 25 9.867 -4.324 -0.969 1.00 0.00 H new ATOM 0 HH22 ARG B 25 10.342 -2.915 -0.014 1.00 0.00 H new ATOM 604 N ASP B 26 6.042 -10.062 -2.407 1.00 0.00 N ATOM 605 CA ASP B 26 5.794 -10.003 -3.876 1.00 0.00 C ATOM 606 C ASP B 26 4.306 -10.204 -4.173 1.00 0.00 C ATOM 607 O ASP B 26 3.644 -9.331 -4.697 1.00 0.00 O ATOM 608 CB ASP B 26 6.615 -11.151 -4.460 1.00 0.00 C ATOM 609 CG ASP B 26 6.917 -10.865 -5.932 1.00 0.00 C ATOM 610 OD1 ASP B 26 6.217 -10.051 -6.513 1.00 0.00 O ATOM 611 OD2 ASP B 26 7.846 -11.462 -6.453 1.00 0.00 O ATOM 0 H ASP B 26 6.557 -10.882 -2.086 1.00 0.00 H new ATOM 0 HA ASP B 26 6.074 -9.040 -4.303 1.00 0.00 H new ATOM 0 HB2 ASP B 26 7.545 -11.267 -3.903 1.00 0.00 H new ATOM 0 HB3 ASP B 26 6.067 -12.089 -4.366 1.00 0.00 H new ATOM 616 N ARG B 27 3.775 -11.349 -3.843 1.00 0.00 N ATOM 617 CA ARG B 27 2.329 -11.600 -4.110 1.00 0.00 C ATOM 618 C ARG B 27 1.481 -10.491 -3.483 1.00 0.00 C ATOM 619 O ARG B 27 0.403 -10.180 -3.948 1.00 0.00 O ATOM 620 CB ARG B 27 2.032 -12.944 -3.446 1.00 0.00 C ATOM 621 CG ARG B 27 0.528 -13.221 -3.504 1.00 0.00 C ATOM 622 CD ARG B 27 0.127 -14.109 -2.325 1.00 0.00 C ATOM 623 NE ARG B 27 -1.267 -14.538 -2.626 1.00 0.00 N ATOM 624 CZ ARG B 27 -1.850 -15.433 -1.877 1.00 0.00 C ATOM 625 NH1 ARG B 27 -1.132 -16.318 -1.240 1.00 0.00 N ATOM 626 NH2 ARG B 27 -3.150 -15.445 -1.765 1.00 0.00 N ATOM 0 H ARG B 27 4.277 -12.120 -3.402 1.00 0.00 H new ATOM 0 HA ARG B 27 2.099 -11.614 -5.175 1.00 0.00 H new ATOM 0 HB2 ARG B 27 2.579 -13.740 -3.951 1.00 0.00 H new ATOM 0 HB3 ARG B 27 2.371 -12.933 -2.410 1.00 0.00 H new ATOM 0 HG2 ARG B 27 -0.027 -12.283 -3.472 1.00 0.00 H new ATOM 0 HG3 ARG B 27 0.273 -13.710 -4.444 1.00 0.00 H new ATOM 0 HD2 ARG B 27 0.793 -14.967 -2.232 1.00 0.00 H new ATOM 0 HD3 ARG B 27 0.178 -13.562 -1.383 1.00 0.00 H new ATOM 0 HE ARG B 27 -1.766 -14.132 -3.418 1.00 0.00 H new ATOM 0 HH11 ARG B 27 -0.116 -16.309 -1.328 1.00 0.00 H new ATOM 0 HH12 ARG B 27 -1.587 -17.018 -0.654 1.00 0.00 H new ATOM 0 HH21 ARG B 27 -3.711 -14.754 -2.263 1.00 0.00 H new ATOM 0 HH22 ARG B 27 -3.605 -16.145 -1.179 1.00 0.00 H new ATOM 640 N ARG B 28 1.963 -9.891 -2.429 1.00 0.00 N ATOM 641 CA ARG B 28 1.188 -8.801 -1.773 1.00 0.00 C ATOM 642 C ARG B 28 1.307 -7.508 -2.582 1.00 0.00 C ATOM 643 O ARG B 28 0.415 -6.682 -2.590 1.00 0.00 O ATOM 644 CB ARG B 28 1.831 -8.632 -0.396 1.00 0.00 C ATOM 645 CG ARG B 28 0.781 -8.872 0.691 1.00 0.00 C ATOM 646 CD ARG B 28 1.260 -8.257 2.006 1.00 0.00 C ATOM 647 NE ARG B 28 1.098 -6.788 1.820 1.00 0.00 N ATOM 648 CZ ARG B 28 2.148 -6.028 1.672 1.00 0.00 C ATOM 649 NH1 ARG B 28 3.168 -6.160 2.477 1.00 0.00 N ATOM 650 NH2 ARG B 28 2.181 -5.137 0.718 1.00 0.00 N ATOM 0 H ARG B 28 2.860 -10.109 -1.994 1.00 0.00 H new ATOM 0 HA ARG B 28 0.126 -9.035 -1.701 1.00 0.00 H new ATOM 0 HB2 ARG B 28 2.657 -9.334 -0.280 1.00 0.00 H new ATOM 0 HB3 ARG B 28 2.248 -7.630 -0.298 1.00 0.00 H new ATOM 0 HG2 ARG B 28 -0.171 -8.431 0.396 1.00 0.00 H new ATOM 0 HG3 ARG B 28 0.611 -9.941 0.818 1.00 0.00 H new ATOM 0 HD2 ARG B 28 0.670 -8.616 2.849 1.00 0.00 H new ATOM 0 HD3 ARG B 28 2.299 -8.518 2.210 1.00 0.00 H new ATOM 0 HE ARG B 28 0.165 -6.376 1.808 1.00 0.00 H new ATOM 0 HH11 ARG B 28 3.144 -6.857 3.221 1.00 0.00 H new ATOM 0 HH12 ARG B 28 3.989 -5.566 2.361 1.00 0.00 H new ATOM 0 HH21 ARG B 28 1.385 -5.035 0.088 1.00 0.00 H new ATOM 0 HH22 ARG B 28 3.002 -4.543 0.603 1.00 0.00 H new ATOM 664 N ARG B 29 2.405 -7.326 -3.265 1.00 0.00 N ATOM 665 CA ARG B 29 2.583 -6.086 -4.074 1.00 0.00 C ATOM 666 C ARG B 29 1.457 -5.959 -5.102 1.00 0.00 C ATOM 667 O ARG B 29 1.055 -4.871 -5.463 1.00 0.00 O ATOM 668 CB ARG B 29 3.929 -6.257 -4.777 1.00 0.00 C ATOM 669 CG ARG B 29 5.038 -5.659 -3.910 1.00 0.00 C ATOM 670 CD ARG B 29 6.295 -5.460 -4.760 1.00 0.00 C ATOM 671 NE ARG B 29 7.326 -4.951 -3.813 1.00 0.00 N ATOM 672 CZ ARG B 29 8.520 -4.651 -4.249 1.00 0.00 C ATOM 673 NH1 ARG B 29 9.490 -5.518 -4.142 1.00 0.00 N ATOM 674 NH2 ARG B 29 8.743 -3.487 -4.794 1.00 0.00 N ATOM 0 H ARG B 29 3.186 -7.982 -3.298 1.00 0.00 H new ATOM 0 HA ARG B 29 2.556 -5.187 -3.458 1.00 0.00 H new ATOM 0 HB2 ARG B 29 4.125 -7.314 -4.958 1.00 0.00 H new ATOM 0 HB3 ARG B 29 3.908 -5.765 -5.750 1.00 0.00 H new ATOM 0 HG2 ARG B 29 4.714 -4.706 -3.491 1.00 0.00 H new ATOM 0 HG3 ARG B 29 5.254 -6.319 -3.070 1.00 0.00 H new ATOM 0 HD2 ARG B 29 6.611 -6.395 -5.222 1.00 0.00 H new ATOM 0 HD3 ARG B 29 6.117 -4.750 -5.568 1.00 0.00 H new ATOM 0 HE ARG B 29 7.100 -4.837 -2.825 1.00 0.00 H new ATOM 0 HH11 ARG B 29 9.315 -6.429 -3.718 1.00 0.00 H new ATOM 0 HH12 ARG B 29 10.423 -5.284 -4.482 1.00 0.00 H new ATOM 0 HH21 ARG B 29 7.985 -2.810 -4.880 1.00 0.00 H new ATOM 0 HH22 ARG B 29 9.676 -3.253 -5.134 1.00 0.00 H new ATOM 688 N ILE B 30 0.946 -7.061 -5.581 1.00 0.00 N ATOM 689 CA ILE B 30 -0.152 -6.987 -6.587 1.00 0.00 C ATOM 690 C ILE B 30 -1.489 -6.706 -5.901 1.00 0.00 C ATOM 691 O ILE B 30 -2.233 -5.843 -6.314 1.00 0.00 O ATOM 692 CB ILE B 30 -0.186 -8.350 -7.269 1.00 0.00 C ATOM 693 CG1 ILE B 30 1.177 -8.649 -7.899 1.00 0.00 C ATOM 694 CG2 ILE B 30 -1.261 -8.325 -8.356 1.00 0.00 C ATOM 695 CD1 ILE B 30 1.421 -7.689 -9.065 1.00 0.00 C ATOM 0 H ILE B 30 1.239 -8.003 -5.322 1.00 0.00 H new ATOM 0 HA ILE B 30 0.018 -6.183 -7.303 1.00 0.00 H new ATOM 0 HB ILE B 30 -0.413 -9.125 -6.537 1.00 0.00 H new ATOM 0 HG12 ILE B 30 1.965 -8.541 -7.154 1.00 0.00 H new ATOM 0 HG13 ILE B 30 1.209 -9.680 -8.250 1.00 0.00 H new ATOM 0 HG21 ILE B 30 -1.298 -9.294 -8.854 1.00 0.00 H new ATOM 0 HG22 ILE B 30 -2.230 -8.112 -7.905 1.00 0.00 H new ATOM 0 HG23 ILE B 30 -1.023 -7.551 -9.086 1.00 0.00 H new ATOM 0 HD11 ILE B 30 2.391 -7.901 -9.514 1.00 0.00 H new ATOM 0 HD12 ILE B 30 0.639 -7.819 -9.813 1.00 0.00 H new ATOM 0 HD13 ILE B 30 1.407 -6.662 -8.700 1.00 0.00 H new ATOM 707 N ALA B 31 -1.812 -7.421 -4.860 1.00 0.00 N ATOM 708 CA ALA B 31 -3.108 -7.158 -4.174 1.00 0.00 C ATOM 709 C ALA B 31 -3.261 -5.653 -3.963 1.00 0.00 C ATOM 710 O ALA B 31 -4.346 -5.112 -4.021 1.00 0.00 O ATOM 711 CB ALA B 31 -3.014 -7.890 -2.835 1.00 0.00 C ATOM 0 H ALA B 31 -1.244 -8.167 -4.458 1.00 0.00 H new ATOM 0 HA ALA B 31 -3.969 -7.500 -4.748 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -3.936 -7.741 -2.273 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -2.866 -8.955 -3.012 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -2.173 -7.497 -2.264 1.00 0.00 H new ATOM 717 N ARG B 32 -2.170 -4.971 -3.744 1.00 0.00 N ATOM 718 CA ARG B 32 -2.240 -3.497 -3.557 1.00 0.00 C ATOM 719 C ARG B 32 -2.584 -2.848 -4.896 1.00 0.00 C ATOM 720 O ARG B 32 -3.212 -1.812 -4.957 1.00 0.00 O ATOM 721 CB ARG B 32 -0.844 -3.089 -3.089 1.00 0.00 C ATOM 722 CG ARG B 32 -0.531 -3.795 -1.768 1.00 0.00 C ATOM 723 CD ARG B 32 -1.678 -3.557 -0.781 1.00 0.00 C ATOM 724 NE ARG B 32 -1.263 -4.251 0.470 1.00 0.00 N ATOM 725 CZ ARG B 32 -2.031 -4.206 1.524 1.00 0.00 C ATOM 726 NH1 ARG B 32 -2.712 -3.124 1.787 1.00 0.00 N ATOM 727 NH2 ARG B 32 -2.123 -5.243 2.312 1.00 0.00 N ATOM 0 H ARG B 32 -1.234 -5.372 -3.687 1.00 0.00 H new ATOM 0 HA ARG B 32 -2.999 -3.188 -2.838 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -0.102 -3.355 -3.842 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -0.792 -2.008 -2.959 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -0.397 -4.864 -1.937 1.00 0.00 H new ATOM 0 HG3 ARG B 32 0.404 -3.418 -1.354 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -1.835 -2.492 -0.608 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -2.616 -3.959 -1.162 1.00 0.00 H new ATOM 0 HE ARG B 32 -0.380 -4.761 0.503 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -2.643 -2.315 1.169 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -3.313 -3.087 2.610 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -1.594 -6.090 2.104 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -2.724 -5.206 3.135 1.00 0.00 H new ATOM 741 N TRP B 33 -2.198 -3.471 -5.974 1.00 0.00 N ATOM 742 CA TRP B 33 -2.528 -2.916 -7.314 1.00 0.00 C ATOM 743 C TRP B 33 -4.026 -2.637 -7.377 1.00 0.00 C ATOM 744 O TRP B 33 -4.496 -1.837 -8.162 1.00 0.00 O ATOM 745 CB TRP B 33 -2.166 -4.029 -8.298 1.00 0.00 C ATOM 746 CG TRP B 33 -2.454 -3.574 -9.688 1.00 0.00 C ATOM 747 CD1 TRP B 33 -1.775 -2.609 -10.329 1.00 0.00 C ATOM 748 CD2 TRP B 33 -3.478 -4.041 -10.612 1.00 0.00 C ATOM 749 NE1 TRP B 33 -2.310 -2.443 -11.593 1.00 0.00 N ATOM 750 CE2 TRP B 33 -3.364 -3.306 -11.816 1.00 0.00 C ATOM 751 CE3 TRP B 33 -4.485 -5.018 -10.525 1.00 0.00 C ATOM 752 CZ2 TRP B 33 -4.217 -3.534 -12.895 1.00 0.00 C ATOM 753 CZ3 TRP B 33 -5.345 -5.250 -11.610 1.00 0.00 C ATOM 754 CH2 TRP B 33 -5.212 -4.509 -12.792 1.00 0.00 C ATOM 0 H TRP B 33 -1.667 -4.342 -5.984 1.00 0.00 H new ATOM 0 HA TRP B 33 -1.999 -1.988 -7.532 1.00 0.00 H new ATOM 0 HB2 TRP B 33 -1.112 -4.288 -8.199 1.00 0.00 H new ATOM 0 HB3 TRP B 33 -2.738 -4.929 -8.072 1.00 0.00 H new ATOM 0 HD1 TRP B 33 -0.944 -2.052 -9.922 1.00 0.00 H new ATOM 0 HE1 TRP B 33 -1.968 -1.767 -12.276 1.00 0.00 H new ATOM 0 HE3 TRP B 33 -4.598 -5.594 -9.618 1.00 0.00 H new ATOM 0 HZ2 TRP B 33 -4.109 -2.961 -13.804 1.00 0.00 H new ATOM 0 HZ3 TRP B 33 -6.114 -6.004 -11.533 1.00 0.00 H new ATOM 0 HH2 TRP B 33 -5.878 -4.692 -13.622 1.00 0.00 H new ATOM 765 N GLU B 34 -4.773 -3.316 -6.556 1.00 0.00 N ATOM 766 CA GLU B 34 -6.247 -3.135 -6.547 1.00 0.00 C ATOM 767 C GLU B 34 -6.696 -2.491 -5.232 1.00 0.00 C ATOM 768 O GLU B 34 -7.845 -2.139 -5.062 1.00 0.00 O ATOM 769 CB GLU B 34 -6.781 -4.557 -6.688 1.00 0.00 C ATOM 770 CG GLU B 34 -6.200 -5.171 -7.964 1.00 0.00 C ATOM 771 CD GLU B 34 -7.307 -5.313 -9.010 1.00 0.00 C ATOM 772 OE1 GLU B 34 -8.052 -4.362 -9.187 1.00 0.00 O ATOM 773 OE2 GLU B 34 -7.392 -6.368 -9.615 1.00 0.00 O ATOM 0 H GLU B 34 -4.420 -3.997 -5.883 1.00 0.00 H new ATOM 0 HA GLU B 34 -6.610 -2.477 -7.337 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -6.502 -5.154 -5.820 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -7.870 -4.550 -6.733 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -5.398 -4.542 -8.351 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -5.764 -6.146 -7.746 1.00 0.00 H new ATOM 780 N LYS B 35 -5.789 -2.320 -4.311 1.00 0.00 N ATOM 781 CA LYS B 35 -6.147 -1.682 -3.011 1.00 0.00 C ATOM 782 C LYS B 35 -5.386 -0.362 -2.866 1.00 0.00 C ATOM 783 O LYS B 35 -5.666 0.438 -1.994 1.00 0.00 O ATOM 784 CB LYS B 35 -5.706 -2.681 -1.940 1.00 0.00 C ATOM 785 CG LYS B 35 -6.843 -3.664 -1.657 1.00 0.00 C ATOM 786 CD LYS B 35 -6.546 -4.431 -0.366 1.00 0.00 C ATOM 787 CE LYS B 35 -7.572 -5.553 -0.193 1.00 0.00 C ATOM 788 NZ LYS B 35 -7.256 -6.155 1.133 1.00 0.00 N ATOM 0 H LYS B 35 -4.811 -2.595 -4.402 1.00 0.00 H new ATOM 0 HA LYS B 35 -7.210 -1.456 -2.932 1.00 0.00 H new ATOM 0 HB2 LYS B 35 -4.820 -3.221 -2.274 1.00 0.00 H new ATOM 0 HB3 LYS B 35 -5.432 -2.153 -1.027 1.00 0.00 H new ATOM 0 HG2 LYS B 35 -7.787 -3.127 -1.565 1.00 0.00 H new ATOM 0 HG3 LYS B 35 -6.952 -4.360 -2.489 1.00 0.00 H new ATOM 0 HD2 LYS B 35 -5.539 -4.847 -0.401 1.00 0.00 H new ATOM 0 HD3 LYS B 35 -6.583 -3.755 0.488 1.00 0.00 H new ATOM 0 HE2 LYS B 35 -8.590 -5.165 -0.219 1.00 0.00 H new ATOM 0 HE3 LYS B 35 -7.491 -6.290 -0.992 1.00 0.00 H new ATOM 0 HZ1 LYS B 35 -7.917 -6.934 1.327 1.00 0.00 H new ATOM 0 HZ2 LYS B 35 -6.282 -6.521 1.125 1.00 0.00 H new ATOM 0 HZ3 LYS B 35 -7.348 -5.431 1.874 1.00 0.00 H new ATOM 802 N ARG B 36 -4.431 -0.129 -3.725 1.00 0.00 N ATOM 803 CA ARG B 36 -3.649 1.137 -3.661 1.00 0.00 C ATOM 804 C ARG B 36 -4.186 2.120 -4.703 1.00 0.00 C ATOM 805 O ARG B 36 -4.329 3.297 -4.444 1.00 0.00 O ATOM 806 CB ARG B 36 -2.209 0.735 -3.987 1.00 0.00 C ATOM 807 CG ARG B 36 -1.405 1.975 -4.383 1.00 0.00 C ATOM 808 CD ARG B 36 -0.018 1.550 -4.871 1.00 0.00 C ATOM 809 NE ARG B 36 -0.233 1.069 -6.265 1.00 0.00 N ATOM 810 CZ ARG B 36 0.744 0.498 -6.917 1.00 0.00 C ATOM 811 NH1 ARG B 36 0.706 -0.783 -7.160 1.00 0.00 N ATOM 812 NH2 ARG B 36 1.760 1.209 -7.326 1.00 0.00 N ATOM 0 H ARG B 36 -4.158 -0.766 -4.473 1.00 0.00 H new ATOM 0 HA ARG B 36 -3.716 1.625 -2.689 1.00 0.00 H new ATOM 0 HB2 ARG B 36 -1.751 0.253 -3.123 1.00 0.00 H new ATOM 0 HB3 ARG B 36 -2.199 0.008 -4.799 1.00 0.00 H new ATOM 0 HG2 ARG B 36 -1.926 2.524 -5.168 1.00 0.00 H new ATOM 0 HG3 ARG B 36 -1.312 2.648 -3.531 1.00 0.00 H new ATOM 0 HD2 ARG B 36 0.683 2.384 -4.845 1.00 0.00 H new ATOM 0 HD3 ARG B 36 0.399 0.764 -4.242 1.00 0.00 H new ATOM 0 HE ARG B 36 -1.143 1.186 -6.710 1.00 0.00 H new ATOM 0 HH11 ARG B 36 -0.087 -1.339 -6.841 1.00 0.00 H new ATOM 0 HH12 ARG B 36 1.469 -1.228 -7.669 1.00 0.00 H new ATOM 0 HH21 ARG B 36 1.791 2.211 -7.136 1.00 0.00 H new ATOM 0 HH22 ARG B 36 2.523 0.763 -7.835 1.00 0.00 H new ATOM 826 N ILE B 37 -4.492 1.637 -5.880 1.00 0.00 N ATOM 827 CA ILE B 37 -5.032 2.538 -6.938 1.00 0.00 C ATOM 828 C ILE B 37 -6.060 3.487 -6.323 1.00 0.00 C ATOM 829 O ILE B 37 -6.048 4.677 -6.565 1.00 0.00 O ATOM 830 CB ILE B 37 -5.701 1.607 -7.953 1.00 0.00 C ATOM 831 CG1 ILE B 37 -4.631 0.912 -8.799 1.00 0.00 C ATOM 832 CG2 ILE B 37 -6.620 2.425 -8.864 1.00 0.00 C ATOM 833 CD1 ILE B 37 -5.305 0.110 -9.915 1.00 0.00 C ATOM 0 H ILE B 37 -4.391 0.659 -6.152 1.00 0.00 H new ATOM 0 HA ILE B 37 -4.259 3.150 -7.403 1.00 0.00 H new ATOM 0 HB ILE B 37 -6.286 0.855 -7.423 1.00 0.00 H new ATOM 0 HG12 ILE B 37 -3.953 1.651 -9.226 1.00 0.00 H new ATOM 0 HG13 ILE B 37 -4.030 0.252 -8.174 1.00 0.00 H new ATOM 0 HG21 ILE B 37 -7.097 1.764 -9.587 1.00 0.00 H new ATOM 0 HG22 ILE B 37 -7.384 2.917 -8.263 1.00 0.00 H new ATOM 0 HG23 ILE B 37 -6.034 3.177 -9.392 1.00 0.00 H new ATOM 0 HD11 ILE B 37 -4.544 -0.385 -10.518 1.00 0.00 H new ATOM 0 HD12 ILE B 37 -5.965 -0.639 -9.477 1.00 0.00 H new ATOM 0 HD13 ILE B 37 -5.887 0.782 -10.546 1.00 0.00 H new ATOM 845 N ALA B 38 -6.943 2.965 -5.517 1.00 0.00 N ATOM 846 CA ALA B 38 -7.967 3.830 -4.870 1.00 0.00 C ATOM 847 C ALA B 38 -7.282 4.986 -4.140 1.00 0.00 C ATOM 848 O ALA B 38 -7.661 6.132 -4.273 1.00 0.00 O ATOM 849 CB ALA B 38 -8.683 2.913 -3.875 1.00 0.00 C ATOM 0 H ALA B 38 -6.999 1.975 -5.279 1.00 0.00 H new ATOM 0 HA ALA B 38 -8.660 4.270 -5.588 1.00 0.00 H new ATOM 0 HB1 ALA B 38 -9.457 3.476 -3.353 1.00 0.00 H new ATOM 0 HB2 ALA B 38 -9.139 2.080 -4.411 1.00 0.00 H new ATOM 0 HB3 ALA B 38 -7.964 2.529 -3.151 1.00 0.00 H new ATOM 855 N TYR B 39 -6.271 4.690 -3.371 1.00 0.00 N ATOM 856 CA TYR B 39 -5.551 5.766 -2.633 1.00 0.00 C ATOM 857 C TYR B 39 -4.871 6.719 -3.619 1.00 0.00 C ATOM 858 O TYR B 39 -5.109 7.911 -3.613 1.00 0.00 O ATOM 859 CB TYR B 39 -4.506 5.034 -1.793 1.00 0.00 C ATOM 860 CG TYR B 39 -3.892 5.995 -0.806 1.00 0.00 C ATOM 861 CD1 TYR B 39 -2.835 6.823 -1.202 1.00 0.00 C ATOM 862 CD2 TYR B 39 -4.381 6.061 0.504 1.00 0.00 C ATOM 863 CE1 TYR B 39 -2.265 7.714 -0.287 1.00 0.00 C ATOM 864 CE2 TYR B 39 -3.811 6.954 1.420 1.00 0.00 C ATOM 865 CZ TYR B 39 -2.753 7.781 1.023 1.00 0.00 C ATOM 866 OH TYR B 39 -2.190 8.661 1.925 1.00 0.00 O ATOM 0 H TYR B 39 -5.911 3.747 -3.221 1.00 0.00 H new ATOM 0 HA TYR B 39 -6.222 6.368 -2.020 1.00 0.00 H new ATOM 0 HB2 TYR B 39 -4.968 4.199 -1.265 1.00 0.00 H new ATOM 0 HB3 TYR B 39 -3.734 4.615 -2.438 1.00 0.00 H new ATOM 0 HD1 TYR B 39 -2.460 6.774 -2.214 1.00 0.00 H new ATOM 0 HD2 TYR B 39 -5.198 5.423 0.808 1.00 0.00 H new ATOM 0 HE1 TYR B 39 -1.448 8.351 -0.592 1.00 0.00 H new ATOM 0 HE2 TYR B 39 -4.187 7.005 2.431 1.00 0.00 H new ATOM 0 HH TYR B 39 -2.647 8.581 2.788 1.00 0.00 H new ATOM 876 N ALA B 40 -4.021 6.201 -4.462 1.00 0.00 N ATOM 877 CA ALA B 40 -3.316 7.071 -5.447 1.00 0.00 C ATOM 878 C ALA B 40 -4.310 7.662 -6.452 1.00 0.00 C ATOM 879 O ALA B 40 -4.012 8.615 -7.143 1.00 0.00 O ATOM 880 CB ALA B 40 -2.328 6.146 -6.155 1.00 0.00 C ATOM 0 H ALA B 40 -3.783 5.210 -4.512 1.00 0.00 H new ATOM 0 HA ALA B 40 -2.818 7.913 -4.966 1.00 0.00 H new ATOM 0 HB1 ALA B 40 -1.768 6.713 -6.899 1.00 0.00 H new ATOM 0 HB2 ALA B 40 -1.638 5.724 -5.425 1.00 0.00 H new ATOM 0 HB3 ALA B 40 -2.873 5.340 -6.647 1.00 0.00 H new ATOM 886 N LEU B 41 -5.488 7.106 -6.541 1.00 0.00 N ATOM 887 CA LEU B 41 -6.491 7.645 -7.502 1.00 0.00 C ATOM 888 C LEU B 41 -7.432 8.616 -6.788 1.00 0.00 C ATOM 889 O LEU B 41 -7.798 9.646 -7.320 1.00 0.00 O ATOM 890 CB LEU B 41 -7.260 6.423 -8.004 1.00 0.00 C ATOM 891 CG LEU B 41 -8.394 6.877 -8.924 1.00 0.00 C ATOM 892 CD1 LEU B 41 -7.932 6.798 -10.381 1.00 0.00 C ATOM 893 CD2 LEU B 41 -9.608 5.969 -8.722 1.00 0.00 C ATOM 0 H LEU B 41 -5.798 6.305 -5.992 1.00 0.00 H new ATOM 0 HA LEU B 41 -6.026 8.195 -8.320 1.00 0.00 H new ATOM 0 HB2 LEU B 41 -6.589 5.753 -8.540 1.00 0.00 H new ATOM 0 HB3 LEU B 41 -7.664 5.862 -7.161 1.00 0.00 H new ATOM 0 HG LEU B 41 -8.666 7.905 -8.686 1.00 0.00 H new ATOM 0 HD11 LEU B 41 -8.740 7.122 -11.037 1.00 0.00 H new ATOM 0 HD12 LEU B 41 -7.067 7.446 -10.524 1.00 0.00 H new ATOM 0 HD13 LEU B 41 -7.659 5.770 -10.621 1.00 0.00 H new ATOM 0 HD21 LEU B 41 -10.417 6.292 -9.377 1.00 0.00 H new ATOM 0 HD22 LEU B 41 -9.337 4.940 -8.960 1.00 0.00 H new ATOM 0 HD23 LEU B 41 -9.937 6.027 -7.684 1.00 0.00 H new ATOM 905 N LYS B 42 -7.825 8.296 -5.587 1.00 0.00 N ATOM 906 CA LYS B 42 -8.740 9.200 -4.836 1.00 0.00 C ATOM 907 C LYS B 42 -7.977 10.432 -4.342 1.00 0.00 C ATOM 908 O LYS B 42 -8.548 11.482 -4.123 1.00 0.00 O ATOM 909 CB LYS B 42 -9.236 8.365 -3.655 1.00 0.00 C ATOM 910 CG LYS B 42 -10.190 7.283 -4.163 1.00 0.00 C ATOM 911 CD LYS B 42 -10.643 6.411 -2.991 1.00 0.00 C ATOM 912 CE LYS B 42 -11.536 5.283 -3.511 1.00 0.00 C ATOM 913 NZ LYS B 42 -12.913 5.852 -3.501 1.00 0.00 N ATOM 0 H LYS B 42 -7.552 7.447 -5.092 1.00 0.00 H new ATOM 0 HA LYS B 42 -9.562 9.563 -5.452 1.00 0.00 H new ATOM 0 HB2 LYS B 42 -8.392 7.908 -3.139 1.00 0.00 H new ATOM 0 HB3 LYS B 42 -9.744 9.003 -2.932 1.00 0.00 H new ATOM 0 HG2 LYS B 42 -11.054 7.742 -4.644 1.00 0.00 H new ATOM 0 HG3 LYS B 42 -9.694 6.670 -4.916 1.00 0.00 H new ATOM 0 HD2 LYS B 42 -9.776 5.996 -2.476 1.00 0.00 H new ATOM 0 HD3 LYS B 42 -11.187 7.014 -2.264 1.00 0.00 H new ATOM 0 HE2 LYS B 42 -11.242 4.977 -4.515 1.00 0.00 H new ATOM 0 HE3 LYS B 42 -11.468 4.400 -2.876 1.00 0.00 H new ATOM 0 HZ1 LYS B 42 -13.586 5.138 -3.845 1.00 0.00 H new ATOM 0 HZ2 LYS B 42 -13.167 6.129 -2.531 1.00 0.00 H new ATOM 0 HZ3 LYS B 42 -12.948 6.687 -4.120 1.00 0.00 H new ATOM 927 N ASN B 43 -6.689 10.312 -4.165 1.00 0.00 N ATOM 928 CA ASN B 43 -5.889 11.476 -3.685 1.00 0.00 C ATOM 929 C ASN B 43 -5.362 12.283 -4.875 1.00 0.00 C ATOM 930 O ASN B 43 -4.789 11.741 -5.799 1.00 0.00 O ATOM 931 CB ASN B 43 -4.730 10.861 -2.899 1.00 0.00 C ATOM 932 CG ASN B 43 -5.249 10.301 -1.576 1.00 0.00 C ATOM 933 OD1 ASN B 43 -5.828 11.018 -0.784 1.00 0.00 O ATOM 934 ND2 ASN B 43 -5.064 9.039 -1.298 1.00 0.00 N ATOM 0 H ASN B 43 -6.156 9.459 -4.332 1.00 0.00 H new ATOM 0 HA ASN B 43 -6.479 12.160 -3.075 1.00 0.00 H new ATOM 0 HB2 ASN B 43 -4.262 10.068 -3.482 1.00 0.00 H new ATOM 0 HB3 ASN B 43 -3.964 11.614 -2.712 1.00 0.00 H new ATOM 0 HD21 ASN B 43 -5.405 8.656 -0.417 1.00 0.00 H new ATOM 0 HD22 ASN B 43 -4.578 8.436 -1.962 1.00 0.00 H new