USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 402 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 Set 1.1: A 29 GLN : amide:sc= -0.0701 K(o=0.38,f=-2.7) USER MOD Set 1.2: A 30 THR OG1 : rot -52:sc= 0.451 USER MOD Single : A 1 ASP N :NH3+ 180:sc= -4.46! (180deg=-4.46!) USER MOD Single : A 8 TYR OH : rot -60:sc= -1.16 USER MOD Single : A 9 THR OG1 : rot 55:sc= 0.172 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 165:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1.9! K(o=-1.9!,f=-0.068) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= -0.798 USER MOD Single : A 41 ASN : amide:sc= -3.71! C(o=-3.7!,f=-4.4!) USER MOD Single : A 42 ASN : amide:sc= -2.56! C(o=-2.6!,f=-2.4!) USER MOD Single : A 44 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0377) USER MOD Single : A 45 SER OG : rot -73:sc= 0.692 USER MOD Single : A 50 MET CE :methyl -174:sc= 0 (180deg=-0.0455) USER MOD Single : A 52 THR OG1 : rot -153:sc= 0.193! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.554 6.947 3.471 1.00 0.00 N ATOM 2 CA ASP A 1 -3.275 5.805 4.364 1.00 0.00 C ATOM 3 C ASP A 1 -4.473 4.905 4.422 1.00 0.00 C ATOM 4 O ASP A 1 -5.407 5.120 5.204 1.00 0.00 O ATOM 5 CB ASP A 1 -2.843 6.320 5.761 1.00 0.00 C ATOM 6 CG ASP A 1 -3.814 7.310 6.415 1.00 0.00 C ATOM 7 OD1 ASP A 1 -4.858 7.633 5.805 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.521 7.761 7.543 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.722 7.569 3.433 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.768 6.596 2.516 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.369 7.481 3.835 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.447 5.214 3.973 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -2.718 5.464 6.425 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.867 6.797 5.670 1.00 0.00 H new ATOM 15 N PHE A 2 -4.404 3.871 3.567 1.00 0.00 N ATOM 16 CA PHE A 2 -5.433 2.833 3.426 1.00 0.00 C ATOM 17 C PHE A 2 -6.857 3.319 3.757 1.00 0.00 C ATOM 18 O PHE A 2 -7.654 2.596 4.371 1.00 0.00 O ATOM 19 CB PHE A 2 -5.090 1.554 4.240 1.00 0.00 C ATOM 20 CG PHE A 2 -4.190 1.632 5.473 1.00 0.00 C ATOM 21 CD1 PHE A 2 -3.849 2.819 6.115 1.00 0.00 C ATOM 22 CD2 PHE A 2 -3.705 0.449 6.000 1.00 0.00 C ATOM 23 CE1 PHE A 2 -3.046 2.816 7.238 1.00 0.00 C ATOM 24 CE2 PHE A 2 -2.903 0.440 7.116 1.00 0.00 C ATOM 25 CZ PHE A 2 -2.569 1.624 7.739 1.00 0.00 C ATOM 0 H PHE A 2 -3.611 3.733 2.941 1.00 0.00 H new ATOM 0 HA PHE A 2 -5.429 2.580 2.366 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -6.035 1.114 4.560 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -4.628 0.849 3.549 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -4.218 3.757 5.728 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.962 -0.486 5.525 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -2.792 3.747 7.723 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.533 -0.497 7.506 1.00 0.00 H new ATOM 0 HZ PHE A 2 -1.937 1.617 8.615 1.00 0.00 H new ATOM 35 N CYS A 3 -7.163 4.561 3.347 1.00 0.00 N ATOM 36 CA CYS A 3 -8.470 5.163 3.595 1.00 0.00 C ATOM 37 C CYS A 3 -8.724 6.341 2.653 1.00 0.00 C ATOM 38 O CYS A 3 -9.789 6.415 2.046 1.00 0.00 O ATOM 39 CB CYS A 3 -8.589 5.615 5.063 1.00 0.00 C ATOM 40 SG CYS A 3 -10.286 5.617 5.743 1.00 0.00 S ATOM 0 H CYS A 3 -6.515 5.165 2.841 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.229 4.405 3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.969 4.963 5.678 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.179 6.621 5.151 1.00 0.00 H new ATOM 45 N LEU A 4 -7.753 7.273 2.532 1.00 0.00 N ATOM 46 CA LEU A 4 -7.913 8.447 1.659 1.00 0.00 C ATOM 47 C LEU A 4 -6.581 9.095 1.298 1.00 0.00 C ATOM 48 O LEU A 4 -6.327 9.415 0.133 1.00 0.00 O ATOM 49 CB LEU A 4 -8.815 9.508 2.312 1.00 0.00 C ATOM 50 CG LEU A 4 -8.587 9.728 3.810 1.00 0.00 C ATOM 51 CD1 LEU A 4 -8.628 11.211 4.148 1.00 0.00 C ATOM 52 CD2 LEU A 4 -9.647 8.975 4.592 1.00 0.00 C ATOM 0 H LEU A 4 -6.861 7.233 3.024 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.376 8.076 0.745 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.665 10.456 1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.855 9.222 2.158 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.601 9.351 4.082 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.464 11.345 5.217 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.848 11.732 3.593 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.601 11.619 3.876 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.489 9.128 5.660 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.634 9.344 4.315 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.580 7.911 4.364 1.00 0.00 H new ATOM 64 N GLU A 5 -5.761 9.305 2.328 1.00 0.00 N ATOM 65 CA GLU A 5 -4.449 9.941 2.222 1.00 0.00 C ATOM 66 C GLU A 5 -3.567 9.323 1.118 1.00 0.00 C ATOM 67 O GLU A 5 -3.768 8.163 0.746 1.00 0.00 O ATOM 68 CB GLU A 5 -3.769 9.850 3.584 1.00 0.00 C ATOM 69 CG GLU A 5 -4.209 10.916 4.587 1.00 0.00 C ATOM 70 CD GLU A 5 -3.694 12.311 4.256 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.459 12.502 4.242 1.00 0.00 O ATOM 72 OE2 GLU A 5 -4.528 13.207 4.012 1.00 0.00 O ATOM 0 H GLU A 5 -5.997 9.031 3.282 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.589 10.982 1.932 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.967 8.866 4.009 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.691 9.925 3.443 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.298 10.939 4.626 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.860 10.635 5.581 1.00 0.00 H new ATOM 79 N PRO A 6 -2.599 10.107 0.547 1.00 0.00 N ATOM 80 CA PRO A 6 -1.720 9.642 -0.550 1.00 0.00 C ATOM 81 C PRO A 6 -0.827 8.424 -0.208 1.00 0.00 C ATOM 82 O PRO A 6 0.140 8.553 0.553 1.00 0.00 O ATOM 83 CB PRO A 6 -0.858 10.870 -0.880 1.00 0.00 C ATOM 84 CG PRO A 6 -0.942 11.738 0.321 1.00 0.00 C ATOM 85 CD PRO A 6 -2.311 11.519 0.890 1.00 0.00 C ATOM 0 HA PRO A 6 -2.325 9.279 -1.381 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.173 10.583 -1.087 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.230 11.386 -1.765 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.171 11.477 1.046 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.791 12.785 0.058 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.330 11.683 1.967 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.043 12.197 0.451 1.00 0.00 H new ATOM 93 N PRO A 7 -1.149 7.214 -0.785 1.00 0.00 N ATOM 94 CA PRO A 7 -0.389 5.958 -0.576 1.00 0.00 C ATOM 95 C PRO A 7 1.137 6.163 -0.634 1.00 0.00 C ATOM 96 O PRO A 7 1.637 6.834 -1.541 1.00 0.00 O ATOM 97 CB PRO A 7 -0.843 5.054 -1.723 1.00 0.00 C ATOM 98 CG PRO A 7 -1.924 5.760 -2.456 1.00 0.00 C ATOM 99 CD PRO A 7 -2.293 6.988 -1.681 1.00 0.00 C ATOM 0 HA PRO A 7 -0.582 5.544 0.413 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.009 4.835 -2.390 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.202 4.100 -1.338 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.590 6.029 -3.458 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.791 5.110 -2.573 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.455 7.840 -2.341 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.215 6.841 -1.119 1.00 0.00 H new ATOM 107 N TYR A 8 1.869 5.598 0.353 1.00 0.00 N ATOM 108 CA TYR A 8 3.334 5.727 0.442 1.00 0.00 C ATOM 109 C TYR A 8 4.045 5.215 -0.829 1.00 0.00 C ATOM 110 O TYR A 8 3.963 4.029 -1.164 1.00 0.00 O ATOM 111 CB TYR A 8 3.831 4.979 1.698 1.00 0.00 C ATOM 112 CG TYR A 8 3.402 3.531 1.755 1.00 0.00 C ATOM 113 CD1 TYR A 8 2.136 3.185 2.212 1.00 0.00 C ATOM 114 CD2 TYR A 8 4.246 2.524 1.322 1.00 0.00 C ATOM 115 CE1 TYR A 8 1.731 1.871 2.241 1.00 0.00 C ATOM 116 CE2 TYR A 8 3.842 1.210 1.339 1.00 0.00 C ATOM 117 CZ TYR A 8 2.586 0.889 1.800 1.00 0.00 C ATOM 118 OH TYR A 8 2.173 -0.419 1.797 1.00 0.00 O ATOM 0 H TYR A 8 1.459 5.043 1.105 1.00 0.00 H new ATOM 0 HA TYR A 8 3.582 6.785 0.524 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.919 5.027 1.731 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.462 5.493 2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.461 3.958 2.549 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.235 2.773 0.966 1.00 0.00 H new ATOM 0 HE1 TYR A 8 0.749 1.613 2.608 1.00 0.00 H new ATOM 0 HE2 TYR A 8 4.507 0.433 0.992 1.00 0.00 H new ATOM 0 HH TYR A 8 1.950 -0.694 2.711 1.00 0.00 H new ATOM 128 N THR A 9 4.730 6.131 -1.531 1.00 0.00 N ATOM 129 CA THR A 9 5.456 5.803 -2.768 1.00 0.00 C ATOM 130 C THR A 9 6.702 6.685 -2.912 1.00 0.00 C ATOM 131 O THR A 9 6.702 7.680 -3.652 1.00 0.00 O ATOM 132 CB THR A 9 4.547 5.952 -4.007 1.00 0.00 C ATOM 133 OG1 THR A 9 3.891 7.207 -4.002 1.00 0.00 O ATOM 134 CG2 THR A 9 3.487 4.875 -4.128 1.00 0.00 C ATOM 0 H THR A 9 4.796 7.112 -1.260 1.00 0.00 H new ATOM 0 HA THR A 9 5.770 4.761 -2.703 1.00 0.00 H new ATOM 0 HB THR A 9 5.220 5.859 -4.859 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.556 7.923 -3.928 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.891 5.051 -5.023 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.967 3.899 -4.197 1.00 0.00 H new ATOM 0 HG23 THR A 9 2.841 4.900 -3.251 1.00 0.00 H new ATOM 142 N GLY A 10 7.764 6.310 -2.194 1.00 0.00 N ATOM 143 CA GLY A 10 9.012 7.059 -2.238 1.00 0.00 C ATOM 144 C GLY A 10 10.222 6.198 -1.897 1.00 0.00 C ATOM 145 O GLY A 10 10.858 5.658 -2.806 1.00 0.00 O ATOM 0 H GLY A 10 7.780 5.496 -1.580 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.142 7.484 -3.233 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.956 7.894 -1.539 1.00 0.00 H new ATOM 149 N PRO A 11 10.579 6.045 -0.585 1.00 0.00 N ATOM 150 CA PRO A 11 11.737 5.237 -0.148 1.00 0.00 C ATOM 151 C PRO A 11 11.491 3.729 -0.271 1.00 0.00 C ATOM 152 O PRO A 11 10.356 3.298 -0.499 1.00 0.00 O ATOM 153 CB PRO A 11 11.911 5.617 1.334 1.00 0.00 C ATOM 154 CG PRO A 11 11.022 6.794 1.561 1.00 0.00 C ATOM 155 CD PRO A 11 9.901 6.648 0.579 1.00 0.00 C ATOM 0 HA PRO A 11 12.612 5.438 -0.766 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.635 4.788 1.985 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.950 5.863 1.555 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.647 6.810 2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.561 7.728 1.404 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.105 6.009 0.962 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.448 7.608 0.333 1.00 0.00 H new ATOM 163 N CYS A 12 12.571 2.932 -0.100 1.00 0.00 N ATOM 164 CA CYS A 12 12.524 1.450 -0.164 1.00 0.00 C ATOM 165 C CYS A 12 12.099 0.919 -1.546 1.00 0.00 C ATOM 166 O CYS A 12 11.237 1.503 -2.205 1.00 0.00 O ATOM 167 CB CYS A 12 11.583 0.897 0.913 1.00 0.00 C ATOM 168 SG CYS A 12 12.277 0.812 2.598 1.00 0.00 S ATOM 0 H CYS A 12 13.504 3.299 0.087 1.00 0.00 H new ATOM 0 HA CYS A 12 13.541 1.102 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.686 1.516 0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.270 -0.104 0.617 1.00 0.00 H new ATOM 173 N ARG A 13 12.721 -0.215 -1.956 1.00 0.00 N ATOM 174 CA ARG A 13 12.461 -0.919 -3.248 1.00 0.00 C ATOM 175 C ARG A 13 12.166 0.024 -4.440 1.00 0.00 C ATOM 176 O ARG A 13 12.534 1.202 -4.414 1.00 0.00 O ATOM 177 CB ARG A 13 11.333 -1.966 -3.085 1.00 0.00 C ATOM 178 CG ARG A 13 11.733 -3.171 -2.239 1.00 0.00 C ATOM 179 CD ARG A 13 11.171 -4.483 -2.784 1.00 0.00 C ATOM 180 NE ARG A 13 9.706 -4.602 -2.654 1.00 0.00 N ATOM 181 CZ ARG A 13 9.018 -5.731 -2.895 1.00 0.00 C ATOM 182 NH1 ARG A 13 9.640 -6.848 -3.271 1.00 0.00 N ATOM 183 NH2 ARG A 13 7.701 -5.740 -2.759 1.00 0.00 N ATOM 0 H ARG A 13 13.432 -0.679 -1.390 1.00 0.00 H new ATOM 0 HA ARG A 13 13.394 -1.424 -3.498 1.00 0.00 H new ATOM 0 HB2 ARG A 13 10.466 -1.486 -2.631 1.00 0.00 H new ATOM 0 HB3 ARG A 13 11.025 -2.312 -4.072 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.820 -3.236 -2.196 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.382 -3.026 -1.217 1.00 0.00 H new ATOM 0 HD2 ARG A 13 11.442 -4.575 -3.836 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.642 -5.315 -2.260 1.00 0.00 H new ATOM 0 HE ARG A 13 9.183 -3.776 -2.363 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.654 -6.855 -3.380 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.102 -7.696 -3.450 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.212 -4.892 -2.472 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.175 -6.595 -2.941 1.00 0.00 H new ATOM 197 N ALA A 14 11.516 -0.517 -5.487 1.00 0.00 N ATOM 198 CA ALA A 14 11.182 0.244 -6.680 1.00 0.00 C ATOM 199 C ALA A 14 9.733 0.738 -6.645 1.00 0.00 C ATOM 200 O ALA A 14 9.479 1.895 -6.297 1.00 0.00 O ATOM 201 CB ALA A 14 11.470 -0.581 -7.933 1.00 0.00 C ATOM 0 H ALA A 14 11.214 -1.491 -5.519 1.00 0.00 H new ATOM 0 HA ALA A 14 11.814 1.131 -6.708 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.215 0.001 -8.819 1.00 0.00 H new ATOM 0 HB2 ALA A 14 12.528 -0.841 -7.962 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.872 -1.492 -7.914 1.00 0.00 H new ATOM 207 N ALA A 15 8.790 -0.148 -7.004 1.00 0.00 N ATOM 208 CA ALA A 15 7.354 0.164 -7.022 1.00 0.00 C ATOM 209 C ALA A 15 6.529 -1.087 -7.308 1.00 0.00 C ATOM 210 O ALA A 15 6.643 -1.687 -8.385 1.00 0.00 O ATOM 211 CB ALA A 15 7.024 1.254 -8.047 1.00 0.00 C ATOM 0 H ALA A 15 9.004 -1.103 -7.291 1.00 0.00 H new ATOM 0 HA ALA A 15 7.095 0.540 -6.032 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.953 1.457 -8.030 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.570 2.164 -7.798 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.314 0.917 -9.042 1.00 0.00 H new ATOM 217 N ILE A 16 5.705 -1.479 -6.333 1.00 0.00 N ATOM 218 CA ILE A 16 4.853 -2.661 -6.452 1.00 0.00 C ATOM 219 C ILE A 16 3.387 -2.224 -6.273 1.00 0.00 C ATOM 220 O ILE A 16 3.120 -1.271 -5.532 1.00 0.00 O ATOM 221 CB ILE A 16 5.273 -3.743 -5.398 1.00 0.00 C ATOM 222 CG1 ILE A 16 6.797 -3.986 -5.427 1.00 0.00 C ATOM 223 CG2 ILE A 16 4.548 -5.069 -5.613 1.00 0.00 C ATOM 224 CD1 ILE A 16 7.587 -3.086 -4.496 1.00 0.00 C ATOM 0 H ILE A 16 5.611 -0.988 -5.444 1.00 0.00 H new ATOM 0 HA ILE A 16 4.967 -3.116 -7.436 1.00 0.00 H new ATOM 0 HB ILE A 16 4.986 -3.349 -4.423 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.993 -5.025 -5.163 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.157 -3.842 -6.446 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.871 -5.787 -4.859 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.472 -4.914 -5.528 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.782 -5.455 -6.605 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.648 -3.321 -4.577 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.424 -2.044 -4.772 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.257 -3.245 -3.469 1.00 0.00 H new ATOM 236 N ILE A 17 2.451 -2.889 -6.980 1.00 0.00 N ATOM 237 CA ILE A 17 1.019 -2.526 -6.930 1.00 0.00 C ATOM 238 C ILE A 17 0.098 -3.645 -6.424 1.00 0.00 C ATOM 239 O ILE A 17 0.375 -4.838 -6.539 1.00 0.00 O ATOM 240 CB ILE A 17 0.554 -2.070 -8.354 1.00 0.00 C ATOM 241 CG1 ILE A 17 -0.812 -1.370 -8.357 1.00 0.00 C ATOM 242 CG2 ILE A 17 0.536 -3.225 -9.362 1.00 0.00 C ATOM 243 CD1 ILE A 17 -0.712 0.130 -8.268 1.00 0.00 C ATOM 0 H ILE A 17 2.660 -3.679 -7.591 1.00 0.00 H new ATOM 0 HA ILE A 17 0.934 -1.717 -6.204 1.00 0.00 H new ATOM 0 HB ILE A 17 1.303 -1.341 -8.664 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.348 -1.638 -9.267 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.403 -1.738 -7.519 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.207 -2.855 -10.333 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.538 -3.643 -9.454 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.150 -3.999 -9.017 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.713 0.562 -8.275 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.203 0.407 -7.344 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.148 0.508 -9.120 1.00 0.00 H new ATOM 255 N ARG A 18 -1.030 -3.146 -5.921 1.00 0.00 N ATOM 256 CA ARG A 18 -2.181 -3.900 -5.390 1.00 0.00 C ATOM 257 C ARG A 18 -3.242 -2.875 -4.952 1.00 0.00 C ATOM 258 O ARG A 18 -3.404 -1.879 -5.648 1.00 0.00 O ATOM 259 CB ARG A 18 -1.835 -4.911 -4.275 1.00 0.00 C ATOM 260 CG ARG A 18 -1.436 -6.285 -4.795 1.00 0.00 C ATOM 261 CD ARG A 18 -0.936 -7.201 -3.682 1.00 0.00 C ATOM 262 NE ARG A 18 -1.993 -7.558 -2.725 1.00 0.00 N ATOM 263 CZ ARG A 18 -1.820 -8.349 -1.657 1.00 0.00 C ATOM 264 NH1 ARG A 18 -0.631 -8.885 -1.381 1.00 0.00 N ATOM 265 NH2 ARG A 18 -2.847 -8.605 -0.858 1.00 0.00 N ATOM 0 H ARG A 18 -1.181 -2.139 -5.867 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.567 -4.541 -6.183 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.020 -4.509 -3.673 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.696 -5.018 -3.615 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.292 -6.748 -5.287 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.657 -6.174 -5.549 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.527 -8.111 -4.122 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.121 -6.709 -3.151 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.925 -7.176 -2.885 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.167 -8.696 -1.987 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.519 -9.485 -0.563 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.762 -8.201 -1.058 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.722 -9.206 -0.044 1.00 0.00 H new ATOM 279 N TYR A 19 -3.999 -3.108 -3.861 1.00 0.00 N ATOM 280 CA TYR A 19 -5.074 -2.181 -3.480 1.00 0.00 C ATOM 281 C TYR A 19 -4.819 -1.296 -2.263 1.00 0.00 C ATOM 282 O TYR A 19 -4.291 -1.732 -1.225 1.00 0.00 O ATOM 283 CB TYR A 19 -6.374 -2.982 -3.283 1.00 0.00 C ATOM 284 CG TYR A 19 -7.003 -3.554 -4.558 1.00 0.00 C ATOM 285 CD1 TYR A 19 -6.260 -3.773 -5.721 1.00 0.00 C ATOM 286 CD2 TYR A 19 -8.356 -3.871 -4.591 1.00 0.00 C ATOM 287 CE1 TYR A 19 -6.839 -4.286 -6.863 1.00 0.00 C ATOM 288 CE2 TYR A 19 -8.945 -4.386 -5.733 1.00 0.00 C ATOM 289 CZ TYR A 19 -8.183 -4.590 -6.865 1.00 0.00 C ATOM 290 OH TYR A 19 -8.767 -5.101 -8.002 1.00 0.00 O ATOM 0 H TYR A 19 -3.888 -3.912 -3.243 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.141 -1.473 -4.306 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.171 -3.806 -2.599 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.106 -2.337 -2.797 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.207 -3.535 -5.726 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.959 -3.713 -3.709 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.243 -4.448 -7.749 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.998 -4.627 -5.738 1.00 0.00 H new ATOM 0 HH TYR A 19 -9.719 -5.262 -7.836 1.00 0.00 H new ATOM 300 N PHE A 20 -5.276 -0.036 -2.442 1.00 0.00 N ATOM 301 CA PHE A 20 -5.226 1.032 -1.444 1.00 0.00 C ATOM 302 C PHE A 20 -6.630 1.663 -1.377 1.00 0.00 C ATOM 303 O PHE A 20 -7.451 1.376 -2.244 1.00 0.00 O ATOM 304 CB PHE A 20 -4.105 2.024 -1.840 1.00 0.00 C ATOM 305 CG PHE A 20 -4.461 3.367 -2.399 1.00 0.00 C ATOM 306 CD1 PHE A 20 -5.006 4.354 -1.601 1.00 0.00 C ATOM 307 CD2 PHE A 20 -4.226 3.635 -3.722 1.00 0.00 C ATOM 308 CE1 PHE A 20 -5.327 5.585 -2.127 1.00 0.00 C ATOM 309 CE2 PHE A 20 -4.535 4.861 -4.261 1.00 0.00 C ATOM 310 CZ PHE A 20 -5.092 5.841 -3.465 1.00 0.00 C ATOM 0 H PHE A 20 -5.702 0.265 -3.318 1.00 0.00 H new ATOM 0 HA PHE A 20 -4.979 0.674 -0.444 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.493 2.193 -0.954 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.473 1.524 -2.574 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.182 4.158 -0.554 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.792 2.872 -4.351 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -5.761 6.348 -1.497 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.342 5.057 -5.305 1.00 0.00 H new ATOM 0 HZ PHE A 20 -5.343 6.804 -3.885 1.00 0.00 H new ATOM 320 N TYR A 21 -6.921 2.508 -0.379 1.00 0.00 N ATOM 321 CA TYR A 21 -8.241 3.130 -0.302 1.00 0.00 C ATOM 322 C TYR A 21 -8.136 4.649 -0.542 1.00 0.00 C ATOM 323 O TYR A 21 -7.430 5.348 0.192 1.00 0.00 O ATOM 324 CB TYR A 21 -8.894 2.864 1.060 1.00 0.00 C ATOM 325 CG TYR A 21 -10.412 2.838 1.015 1.00 0.00 C ATOM 326 CD1 TYR A 21 -11.085 1.707 0.581 1.00 0.00 C ATOM 327 CD2 TYR A 21 -11.166 3.935 1.399 1.00 0.00 C ATOM 328 CE1 TYR A 21 -12.464 1.665 0.533 1.00 0.00 C ATOM 329 CE2 TYR A 21 -12.548 3.902 1.355 1.00 0.00 C ATOM 330 CZ TYR A 21 -13.191 2.764 0.921 1.00 0.00 C ATOM 331 OH TYR A 21 -14.566 2.729 0.876 1.00 0.00 O ATOM 0 H TYR A 21 -6.276 2.769 0.367 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.865 2.688 -1.079 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -8.534 1.910 1.445 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.573 3.633 1.763 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.519 0.840 0.274 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -10.667 4.830 1.738 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.968 0.773 0.192 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -13.121 4.765 1.660 1.00 0.00 H new ATOM 0 HH TYR A 21 -14.929 3.475 1.398 1.00 0.00 H new ATOM 341 N ASN A 22 -8.839 5.148 -1.571 1.00 0.00 N ATOM 342 CA ASN A 22 -8.839 6.573 -1.915 1.00 0.00 C ATOM 343 C ASN A 22 -10.280 7.121 -1.818 1.00 0.00 C ATOM 344 O ASN A 22 -10.881 7.506 -2.826 1.00 0.00 O ATOM 345 CB ASN A 22 -8.274 6.759 -3.321 1.00 0.00 C ATOM 346 CG ASN A 22 -7.779 8.172 -3.580 1.00 0.00 C ATOM 347 OD1 ASN A 22 -6.906 8.678 -2.873 1.00 0.00 O ATOM 348 ND2 ASN A 22 -8.329 8.813 -4.602 1.00 0.00 N ATOM 0 H ASN A 22 -9.420 4.576 -2.184 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.210 7.127 -1.218 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.452 6.059 -3.472 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -9.043 6.510 -4.052 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -8.032 9.762 -4.828 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.049 8.357 -5.162 1.00 0.00 H new ATOM 355 N ALA A 23 -10.838 7.081 -0.591 1.00 0.00 N ATOM 356 CA ALA A 23 -12.241 7.480 -0.275 1.00 0.00 C ATOM 357 C ALA A 23 -12.674 8.901 -0.693 1.00 0.00 C ATOM 358 O ALA A 23 -13.580 9.489 -0.084 1.00 0.00 O ATOM 359 CB ALA A 23 -12.472 7.294 1.216 1.00 0.00 C ATOM 0 H ALA A 23 -10.322 6.765 0.230 1.00 0.00 H new ATOM 0 HA ALA A 23 -12.864 6.828 -0.887 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.494 7.581 1.465 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.314 6.248 1.481 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.774 7.919 1.773 1.00 0.00 H new ATOM 365 N LYS A 24 -12.041 9.438 -1.715 1.00 0.00 N ATOM 366 CA LYS A 24 -12.340 10.770 -2.213 1.00 0.00 C ATOM 367 C LYS A 24 -12.666 10.782 -3.706 1.00 0.00 C ATOM 368 O LYS A 24 -13.641 11.410 -4.130 1.00 0.00 O ATOM 369 CB LYS A 24 -11.144 11.687 -1.948 1.00 0.00 C ATOM 370 CG LYS A 24 -10.710 11.790 -0.485 1.00 0.00 C ATOM 371 CD LYS A 24 -11.893 11.981 0.443 1.00 0.00 C ATOM 372 CE LYS A 24 -11.723 11.166 1.702 1.00 0.00 C ATOM 373 NZ LYS A 24 -12.861 11.344 2.645 1.00 0.00 N ATOM 0 H LYS A 24 -11.299 8.962 -2.229 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.226 11.124 -1.685 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.298 11.332 -2.537 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -11.387 12.686 -2.309 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.169 10.887 -0.202 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.019 12.625 -0.369 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.994 13.036 0.698 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.811 11.686 -0.065 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.631 10.112 1.441 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.795 11.454 2.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.701 10.766 3.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.934 12.345 2.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.744 11.045 2.184 1.00 0.00 H new ATOM 387 N ALA A 25 -11.826 10.103 -4.491 1.00 0.00 N ATOM 388 CA ALA A 25 -11.981 10.038 -5.952 1.00 0.00 C ATOM 389 C ALA A 25 -13.009 8.989 -6.365 1.00 0.00 C ATOM 390 O ALA A 25 -14.096 9.313 -6.854 1.00 0.00 O ATOM 391 CB ALA A 25 -10.631 9.747 -6.596 1.00 0.00 C ATOM 0 H ALA A 25 -11.022 9.584 -4.137 1.00 0.00 H new ATOM 0 HA ALA A 25 -12.349 11.004 -6.299 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.747 9.699 -7.679 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.928 10.540 -6.341 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.251 8.793 -6.229 1.00 0.00 H new ATOM 397 N GLY A 26 -12.638 7.744 -6.136 1.00 0.00 N ATOM 398 CA GLY A 26 -13.481 6.602 -6.435 1.00 0.00 C ATOM 399 C GLY A 26 -13.352 5.567 -5.345 1.00 0.00 C ATOM 400 O GLY A 26 -13.821 4.433 -5.474 1.00 0.00 O ATOM 0 H GLY A 26 -11.735 7.494 -5.733 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.520 6.920 -6.525 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -13.196 6.170 -7.394 1.00 0.00 H new ATOM 404 N LEU A 27 -12.689 5.997 -4.254 1.00 0.00 N ATOM 405 CA LEU A 27 -12.423 5.193 -3.061 1.00 0.00 C ATOM 406 C LEU A 27 -11.382 4.106 -3.343 1.00 0.00 C ATOM 407 O LEU A 27 -10.243 4.460 -3.646 1.00 0.00 O ATOM 408 CB LEU A 27 -13.724 4.716 -2.402 1.00 0.00 C ATOM 409 CG LEU A 27 -14.597 5.881 -1.901 1.00 0.00 C ATOM 410 CD1 LEU A 27 -15.677 6.222 -2.918 1.00 0.00 C ATOM 411 CD2 LEU A 27 -15.211 5.550 -0.549 1.00 0.00 C ATOM 0 H LEU A 27 -12.315 6.943 -4.184 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.957 5.821 -2.301 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.293 4.123 -3.118 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.484 4.061 -1.565 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.960 6.757 -1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -16.282 7.048 -2.543 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.211 6.512 -3.860 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.312 5.351 -3.080 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.824 6.386 -0.213 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.832 4.659 -0.640 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.418 5.367 0.176 1.00 0.00 H new ATOM 423 N CYS A 28 -11.732 2.813 -3.259 1.00 0.00 N ATOM 424 CA CYS A 28 -10.774 1.731 -3.513 1.00 0.00 C ATOM 425 C CYS A 28 -9.901 2.001 -4.736 1.00 0.00 C ATOM 426 O CYS A 28 -10.388 2.158 -5.862 1.00 0.00 O ATOM 427 CB CYS A 28 -11.499 0.416 -3.654 1.00 0.00 C ATOM 428 SG CYS A 28 -12.152 -0.245 -2.092 1.00 0.00 S ATOM 0 H CYS A 28 -12.670 2.494 -3.017 1.00 0.00 H new ATOM 0 HA CYS A 28 -10.105 1.681 -2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -12.324 0.542 -4.355 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -10.819 -0.316 -4.090 1.00 0.00 H new ATOM 433 N GLN A 29 -8.610 2.114 -4.453 1.00 0.00 N ATOM 434 CA GLN A 29 -7.598 2.435 -5.443 1.00 0.00 C ATOM 435 C GLN A 29 -6.453 1.390 -5.472 1.00 0.00 C ATOM 436 O GLN A 29 -6.689 0.217 -5.164 1.00 0.00 O ATOM 437 CB GLN A 29 -7.135 3.877 -5.176 1.00 0.00 C ATOM 438 CG GLN A 29 -7.220 4.792 -6.387 1.00 0.00 C ATOM 439 CD GLN A 29 -6.141 4.529 -7.426 1.00 0.00 C ATOM 440 OE1 GLN A 29 -6.058 3.439 -7.994 1.00 0.00 O ATOM 441 NE2 GLN A 29 -5.305 5.531 -7.677 1.00 0.00 N ATOM 0 H GLN A 29 -8.234 1.983 -3.514 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.010 2.384 -6.451 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.740 4.298 -4.373 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.104 3.856 -4.822 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -8.198 4.674 -6.853 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.148 5.828 -6.055 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.409 6.418 -7.184 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.559 5.413 -8.363 1.00 0.00 H new ATOM 450 N THR A 30 -5.235 1.797 -5.898 1.00 0.00 N ATOM 451 CA THR A 30 -4.082 0.864 -6.045 1.00 0.00 C ATOM 452 C THR A 30 -2.703 1.520 -5.811 1.00 0.00 C ATOM 453 O THR A 30 -2.555 2.731 -5.984 1.00 0.00 O ATOM 454 CB THR A 30 -4.080 0.266 -7.471 1.00 0.00 C ATOM 455 OG1 THR A 30 -4.184 1.288 -8.446 1.00 0.00 O ATOM 456 CG2 THR A 30 -5.189 -0.734 -7.735 1.00 0.00 C ATOM 0 H THR A 30 -5.020 2.763 -6.147 1.00 0.00 H new ATOM 0 HA THR A 30 -4.220 0.104 -5.276 1.00 0.00 H new ATOM 0 HB THR A 30 -3.130 -0.263 -7.541 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.949 1.863 -8.236 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.111 -1.102 -8.758 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.098 -1.570 -7.041 1.00 0.00 H new ATOM 0 HG23 THR A 30 -6.156 -0.250 -7.596 1.00 0.00 H new ATOM 464 N PHE A 31 -1.680 0.671 -5.461 1.00 0.00 N ATOM 465 CA PHE A 31 -0.251 1.114 -5.235 1.00 0.00 C ATOM 466 C PHE A 31 0.585 0.075 -4.433 1.00 0.00 C ATOM 467 O PHE A 31 1.788 0.265 -4.245 1.00 0.00 O ATOM 468 CB PHE A 31 -0.176 2.422 -4.378 1.00 0.00 C ATOM 469 CG PHE A 31 -0.148 2.124 -2.908 1.00 0.00 C ATOM 470 CD1 PHE A 31 -1.226 1.505 -2.313 1.00 0.00 C ATOM 471 CD2 PHE A 31 0.957 2.424 -2.141 1.00 0.00 C ATOM 472 CE1 PHE A 31 -1.222 1.190 -0.986 1.00 0.00 C ATOM 473 CE2 PHE A 31 0.973 2.113 -0.804 1.00 0.00 C ATOM 474 CZ PHE A 31 -0.122 1.494 -0.224 1.00 0.00 C ATOM 0 H PHE A 31 -1.817 -0.331 -5.328 1.00 0.00 H new ATOM 0 HA PHE A 31 0.145 1.252 -6.241 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.716 2.985 -4.652 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.034 3.055 -4.604 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.093 1.264 -2.911 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.812 2.905 -2.593 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.077 0.705 -0.539 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.839 2.351 -0.204 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.110 1.251 0.828 1.00 0.00 H new ATOM 484 N VAL A 32 -0.128 -0.889 -3.831 1.00 0.00 N ATOM 485 CA VAL A 32 0.396 -1.884 -2.844 1.00 0.00 C ATOM 486 C VAL A 32 1.484 -1.319 -1.925 1.00 0.00 C ATOM 487 O VAL A 32 1.214 -1.061 -0.748 1.00 0.00 O ATOM 488 CB VAL A 32 0.777 -3.321 -3.367 1.00 0.00 C ATOM 489 CG1 VAL A 32 2.214 -3.486 -3.834 1.00 0.00 C ATOM 490 CG2 VAL A 32 0.498 -4.351 -2.280 1.00 0.00 C ATOM 0 H VAL A 32 -1.123 -1.014 -4.015 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.505 -2.067 -2.258 1.00 0.00 H new ATOM 0 HB VAL A 32 0.155 -3.473 -4.249 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.371 -4.510 -4.173 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.411 -2.797 -4.656 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.892 -3.269 -3.009 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.762 -5.344 -2.643 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.093 -4.118 -1.397 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.561 -4.329 -2.021 1.00 0.00 H new ATOM 500 N TYR A 33 2.710 -1.188 -2.458 1.00 0.00 N ATOM 501 CA TYR A 33 3.867 -0.725 -1.686 1.00 0.00 C ATOM 502 C TYR A 33 5.183 -0.840 -2.464 1.00 0.00 C ATOM 503 O TYR A 33 5.223 -1.386 -3.570 1.00 0.00 O ATOM 504 CB TYR A 33 3.864 -1.546 -0.385 1.00 0.00 C ATOM 505 CG TYR A 33 4.969 -2.500 -0.103 1.00 0.00 C ATOM 506 CD1 TYR A 33 5.010 -3.710 -0.742 1.00 0.00 C ATOM 507 CD2 TYR A 33 5.897 -2.230 0.859 1.00 0.00 C ATOM 508 CE1 TYR A 33 5.973 -4.637 -0.427 1.00 0.00 C ATOM 509 CE2 TYR A 33 6.853 -3.148 1.193 1.00 0.00 C ATOM 510 CZ TYR A 33 6.894 -4.356 0.549 1.00 0.00 C ATOM 511 OH TYR A 33 7.853 -5.284 0.882 1.00 0.00 O ATOM 0 H TYR A 33 2.923 -1.400 -3.433 1.00 0.00 H new ATOM 0 HA TYR A 33 3.790 0.340 -1.469 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.827 -0.839 0.444 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.933 -2.113 -0.362 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.277 -3.938 -1.502 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.876 -1.276 1.365 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.005 -5.584 -0.946 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.575 -2.921 1.964 1.00 0.00 H new ATOM 0 HH TYR A 33 8.425 -4.923 1.591 1.00 0.00 H new ATOM 521 N GLY A 34 6.250 -0.322 -1.847 1.00 0.00 N ATOM 522 CA GLY A 34 7.571 -0.357 -2.424 1.00 0.00 C ATOM 523 C GLY A 34 8.634 -0.438 -1.351 1.00 0.00 C ATOM 524 O GLY A 34 9.224 0.579 -0.986 1.00 0.00 O ATOM 0 H GLY A 34 6.208 0.130 -0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.657 -1.215 -3.090 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.730 0.535 -3.030 1.00 0.00 H new ATOM 528 N GLY A 35 8.859 -1.656 -0.829 1.00 0.00 N ATOM 529 CA GLY A 35 9.849 -1.876 0.226 1.00 0.00 C ATOM 530 C GLY A 35 9.409 -1.338 1.581 1.00 0.00 C ATOM 531 O GLY A 35 8.312 -0.786 1.698 1.00 0.00 O ATOM 0 H GLY A 35 8.366 -2.499 -1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.047 -2.944 0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.787 -1.400 -0.060 1.00 0.00 H new ATOM 535 N CYS A 36 10.275 -1.494 2.610 1.00 0.00 N ATOM 536 CA CYS A 36 9.988 -1.026 3.990 1.00 0.00 C ATOM 537 C CYS A 36 8.948 -1.956 4.668 1.00 0.00 C ATOM 538 O CYS A 36 8.703 -3.057 4.167 1.00 0.00 O ATOM 539 CB CYS A 36 9.525 0.452 3.981 1.00 0.00 C ATOM 540 SG CYS A 36 10.862 1.690 3.773 1.00 0.00 S ATOM 0 H CYS A 36 11.185 -1.944 2.510 1.00 0.00 H new ATOM 0 HA CYS A 36 10.905 -1.073 4.578 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.801 0.584 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.004 0.658 4.916 1.00 0.00 H new ATOM 545 N ARG A 37 8.341 -1.529 5.804 1.00 0.00 N ATOM 546 CA ARG A 37 7.344 -2.357 6.517 1.00 0.00 C ATOM 547 C ARG A 37 5.975 -2.338 5.829 1.00 0.00 C ATOM 548 O ARG A 37 4.930 -2.487 6.476 1.00 0.00 O ATOM 549 CB ARG A 37 7.237 -1.949 8.006 1.00 0.00 C ATOM 550 CG ARG A 37 6.508 -0.629 8.269 1.00 0.00 C ATOM 551 CD ARG A 37 7.461 0.490 8.660 1.00 0.00 C ATOM 552 NE ARG A 37 8.378 0.856 7.575 1.00 0.00 N ATOM 553 CZ ARG A 37 9.314 1.812 7.670 1.00 0.00 C ATOM 554 NH1 ARG A 37 9.468 2.516 8.790 1.00 0.00 N ATOM 555 NH2 ARG A 37 10.101 2.067 6.637 1.00 0.00 N ATOM 0 H ARG A 37 8.524 -0.625 6.240 1.00 0.00 H new ATOM 0 HA ARG A 37 7.699 -3.387 6.479 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.724 -2.743 8.548 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.243 -1.879 8.420 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.956 -0.337 7.375 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.776 -0.773 9.063 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.884 1.367 8.954 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.039 0.182 9.531 1.00 0.00 H new ATOM 0 HE ARG A 37 8.299 0.351 6.692 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.869 2.332 9.594 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.185 3.239 8.843 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.995 1.537 5.772 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.814 2.793 6.706 1.00 0.00 H new ATOM 569 N ALA A 38 6.002 -2.159 4.499 1.00 0.00 N ATOM 570 CA ALA A 38 4.791 -2.107 3.662 1.00 0.00 C ATOM 571 C ALA A 38 3.765 -1.084 4.211 1.00 0.00 C ATOM 572 O ALA A 38 2.570 -1.178 3.924 1.00 0.00 O ATOM 573 CB ALA A 38 4.180 -3.505 3.532 1.00 0.00 C ATOM 0 H ALA A 38 6.867 -2.046 3.971 1.00 0.00 H new ATOM 0 HA ALA A 38 5.075 -1.765 2.667 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.285 -3.455 2.911 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.904 -4.177 3.071 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.915 -3.880 4.521 1.00 0.00 H new ATOM 579 N LYS A 39 4.272 -0.125 5.041 1.00 0.00 N ATOM 580 CA LYS A 39 3.499 0.942 5.720 1.00 0.00 C ATOM 581 C LYS A 39 2.056 0.506 6.075 1.00 0.00 C ATOM 582 O LYS A 39 1.132 1.326 6.125 1.00 0.00 O ATOM 583 CB LYS A 39 3.524 2.243 4.884 1.00 0.00 C ATOM 584 CG LYS A 39 3.184 3.524 5.657 1.00 0.00 C ATOM 585 CD LYS A 39 4.326 3.975 6.562 1.00 0.00 C ATOM 586 CE LYS A 39 3.968 5.243 7.319 1.00 0.00 C ATOM 587 NZ LYS A 39 5.077 5.692 8.206 1.00 0.00 N ATOM 0 H LYS A 39 5.267 -0.079 5.259 1.00 0.00 H new ATOM 0 HA LYS A 39 3.988 1.141 6.674 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.516 2.355 4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.820 2.139 4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.947 4.320 4.951 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.291 3.356 6.259 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.565 3.182 7.271 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.220 4.148 5.963 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.728 6.034 6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.073 5.069 7.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.793 6.560 8.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.289 4.947 8.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.924 5.883 7.633 1.00 0.00 H new ATOM 601 N SER A 40 1.897 -0.810 6.348 1.00 0.00 N ATOM 602 CA SER A 40 0.599 -1.432 6.730 1.00 0.00 C ATOM 603 C SER A 40 -0.512 -1.361 5.634 1.00 0.00 C ATOM 604 O SER A 40 -1.386 -2.231 5.598 1.00 0.00 O ATOM 605 CB SER A 40 0.095 -0.822 8.047 1.00 0.00 C ATOM 606 OG SER A 40 -1.042 -1.511 8.543 1.00 0.00 O ATOM 0 H SER A 40 2.667 -1.477 6.310 1.00 0.00 H new ATOM 0 HA SER A 40 0.806 -2.495 6.855 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.892 -0.852 8.790 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.155 0.227 7.890 1.00 0.00 H new ATOM 0 HG SER A 40 -1.335 -1.097 9.382 1.00 0.00 H new ATOM 612 N ASN A 41 -0.471 -0.338 4.753 1.00 0.00 N ATOM 613 CA ASN A 41 -1.464 -0.159 3.663 1.00 0.00 C ATOM 614 C ASN A 41 -1.112 -1.101 2.500 1.00 0.00 C ATOM 615 O ASN A 41 -0.340 -0.747 1.607 1.00 0.00 O ATOM 616 CB ASN A 41 -1.462 1.334 3.220 1.00 0.00 C ATOM 617 CG ASN A 41 -2.487 1.759 2.143 1.00 0.00 C ATOM 618 OD1 ASN A 41 -2.455 2.904 1.695 1.00 0.00 O ATOM 619 ND2 ASN A 41 -3.401 0.877 1.724 1.00 0.00 N ATOM 0 H ASN A 41 0.247 0.386 4.774 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.468 -0.411 4.006 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -1.629 1.948 4.105 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -0.465 1.574 2.850 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.088 1.149 1.021 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.411 -0.068 2.108 1.00 0.00 H new ATOM 626 N ASN A 42 -1.646 -2.328 2.557 1.00 0.00 N ATOM 627 CA ASN A 42 -1.352 -3.355 1.552 1.00 0.00 C ATOM 628 C ASN A 42 -2.501 -4.375 1.468 1.00 0.00 C ATOM 629 O ASN A 42 -2.536 -5.343 2.240 1.00 0.00 O ATOM 630 CB ASN A 42 -0.008 -4.034 1.940 1.00 0.00 C ATOM 631 CG ASN A 42 0.448 -5.150 1.007 1.00 0.00 C ATOM 632 OD1 ASN A 42 -0.287 -6.100 0.740 1.00 0.00 O ATOM 633 ND2 ASN A 42 1.683 -5.047 0.530 1.00 0.00 N ATOM 0 H ASN A 42 -2.285 -2.633 3.291 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.259 -2.906 0.563 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.769 -3.271 1.975 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.102 -4.440 2.947 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.055 -5.773 -0.083 1.00 0.00 H new ATOM 0 HD22 ASN A 42 2.259 -4.242 0.776 1.00 0.00 H new ATOM 640 N PHE A 43 -3.438 -4.161 0.524 1.00 0.00 N ATOM 641 CA PHE A 43 -4.565 -5.078 0.351 1.00 0.00 C ATOM 642 C PHE A 43 -4.753 -5.402 -1.131 1.00 0.00 C ATOM 643 O PHE A 43 -3.866 -5.095 -1.935 1.00 0.00 O ATOM 644 CB PHE A 43 -5.841 -4.534 1.002 1.00 0.00 C ATOM 645 CG PHE A 43 -5.620 -4.008 2.401 1.00 0.00 C ATOM 646 CD1 PHE A 43 -5.169 -2.713 2.614 1.00 0.00 C ATOM 647 CD2 PHE A 43 -5.817 -4.831 3.495 1.00 0.00 C ATOM 648 CE1 PHE A 43 -4.924 -2.253 3.892 1.00 0.00 C ATOM 649 CE2 PHE A 43 -5.579 -4.375 4.777 1.00 0.00 C ATOM 650 CZ PHE A 43 -5.129 -3.086 4.975 1.00 0.00 C ATOM 0 H PHE A 43 -3.432 -3.370 -0.120 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.340 -6.011 0.868 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.246 -3.735 0.381 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.591 -5.325 1.033 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.008 -2.058 1.771 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.161 -5.844 3.345 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.573 -1.243 4.045 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.745 -5.026 5.623 1.00 0.00 H new ATOM 0 HZ PHE A 43 -4.937 -2.728 5.976 1.00 0.00 H new ATOM 660 N LYS A 44 -5.874 -6.052 -1.513 1.00 0.00 N ATOM 661 CA LYS A 44 -6.069 -6.422 -2.941 1.00 0.00 C ATOM 662 C LYS A 44 -7.512 -6.812 -3.327 1.00 0.00 C ATOM 663 O LYS A 44 -7.738 -7.258 -4.460 1.00 0.00 O ATOM 664 CB LYS A 44 -5.121 -7.577 -3.309 1.00 0.00 C ATOM 665 CG LYS A 44 -4.728 -7.627 -4.783 1.00 0.00 C ATOM 666 CD LYS A 44 -3.828 -8.819 -5.080 1.00 0.00 C ATOM 667 CE LYS A 44 -3.428 -8.880 -6.549 1.00 0.00 C ATOM 668 NZ LYS A 44 -4.586 -9.182 -7.442 1.00 0.00 N ATOM 0 H LYS A 44 -6.631 -6.324 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.844 -5.517 -3.505 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.216 -7.493 -2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.596 -8.520 -3.040 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -5.626 -7.685 -5.398 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.214 -6.705 -5.055 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.932 -8.759 -4.462 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.343 -9.740 -4.806 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.985 -7.928 -6.842 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.661 -9.643 -6.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.248 -9.314 -8.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.056 -10.051 -7.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.262 -8.392 -7.414 1.00 0.00 H new ATOM 682 N SER A 45 -8.491 -6.651 -2.428 1.00 0.00 N ATOM 683 CA SER A 45 -9.881 -7.013 -2.763 1.00 0.00 C ATOM 684 C SER A 45 -10.895 -6.107 -2.068 1.00 0.00 C ATOM 685 O SER A 45 -10.527 -5.264 -1.245 1.00 0.00 O ATOM 686 CB SER A 45 -10.156 -8.492 -2.426 1.00 0.00 C ATOM 687 OG SER A 45 -9.948 -8.758 -1.053 1.00 0.00 O ATOM 0 H SER A 45 -8.357 -6.283 -1.486 1.00 0.00 H new ATOM 0 HA SER A 45 -10.000 -6.869 -3.837 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.182 -8.743 -2.695 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.505 -9.130 -3.024 1.00 0.00 H new ATOM 0 HG SER A 45 -8.987 -8.757 -0.862 1.00 0.00 H new ATOM 693 N ALA A 46 -12.186 -6.297 -2.412 1.00 0.00 N ATOM 694 CA ALA A 46 -13.285 -5.518 -1.842 1.00 0.00 C ATOM 695 C ALA A 46 -13.435 -5.767 -0.346 1.00 0.00 C ATOM 696 O ALA A 46 -13.692 -4.838 0.421 1.00 0.00 O ATOM 697 CB ALA A 46 -14.586 -5.828 -2.569 1.00 0.00 C ATOM 0 H ALA A 46 -12.487 -6.995 -3.092 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.048 -4.463 -1.976 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.395 -5.241 -2.134 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.482 -5.576 -3.624 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.814 -6.889 -2.470 1.00 0.00 H new ATOM 703 N GLU A 47 -13.243 -7.028 0.053 1.00 0.00 N ATOM 704 CA GLU A 47 -13.326 -7.442 1.447 1.00 0.00 C ATOM 705 C GLU A 47 -12.218 -6.792 2.284 1.00 0.00 C ATOM 706 O GLU A 47 -12.459 -6.344 3.405 1.00 0.00 O ATOM 707 CB GLU A 47 -13.296 -8.977 1.542 1.00 0.00 C ATOM 708 CG GLU A 47 -12.056 -9.652 0.959 1.00 0.00 C ATOM 709 CD GLU A 47 -12.090 -11.164 1.085 1.00 0.00 C ATOM 710 OE1 GLU A 47 -12.111 -11.668 2.229 1.00 0.00 O ATOM 711 OE2 GLU A 47 -12.097 -11.846 0.039 1.00 0.00 O ATOM 0 H GLU A 47 -13.025 -7.790 -0.589 1.00 0.00 H new ATOM 0 HA GLU A 47 -14.274 -7.098 1.861 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.382 -9.260 2.591 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -14.175 -9.372 1.033 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -11.963 -9.383 -0.093 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -11.169 -9.270 1.465 1.00 0.00 H new ATOM 718 N ASP A 48 -11.023 -6.713 1.683 1.00 0.00 N ATOM 719 CA ASP A 48 -9.844 -6.093 2.282 1.00 0.00 C ATOM 720 C ASP A 48 -10.045 -4.590 2.429 1.00 0.00 C ATOM 721 O ASP A 48 -9.988 -4.018 3.514 1.00 0.00 O ATOM 722 CB ASP A 48 -8.642 -6.322 1.381 1.00 0.00 C ATOM 723 CG ASP A 48 -8.164 -7.767 1.326 1.00 0.00 C ATOM 724 OD1 ASP A 48 -8.087 -8.416 2.390 1.00 0.00 O ATOM 725 OD2 ASP A 48 -7.834 -8.237 0.219 1.00 0.00 O ATOM 0 H ASP A 48 -10.851 -7.087 0.750 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.684 -6.538 3.264 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -8.893 -5.996 0.371 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -7.821 -5.693 1.724 1.00 0.00 H new ATOM 730 N CYS A 49 -10.289 -3.985 1.280 1.00 0.00 N ATOM 731 CA CYS A 49 -10.535 -2.560 1.122 1.00 0.00 C ATOM 732 C CYS A 49 -11.622 -2.058 2.089 1.00 0.00 C ATOM 733 O CYS A 49 -11.515 -0.959 2.655 1.00 0.00 O ATOM 734 CB CYS A 49 -10.974 -2.386 -0.318 1.00 0.00 C ATOM 735 SG CYS A 49 -10.481 -0.821 -1.096 1.00 0.00 S ATOM 0 H CYS A 49 -10.323 -4.492 0.396 1.00 0.00 H new ATOM 0 HA CYS A 49 -9.642 -1.979 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -10.568 -3.209 -0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -12.060 -2.468 -0.362 1.00 0.00 H new ATOM 740 N MET A 50 -12.654 -2.901 2.278 1.00 0.00 N ATOM 741 CA MET A 50 -13.774 -2.607 3.166 1.00 0.00 C ATOM 742 C MET A 50 -13.395 -2.736 4.646 1.00 0.00 C ATOM 743 O MET A 50 -13.689 -1.838 5.435 1.00 0.00 O ATOM 744 CB MET A 50 -14.943 -3.520 2.838 1.00 0.00 C ATOM 745 CG MET A 50 -15.789 -3.051 1.659 1.00 0.00 C ATOM 746 SD MET A 50 -16.600 -1.460 1.943 1.00 0.00 S ATOM 747 CE MET A 50 -17.882 -1.903 3.120 1.00 0.00 C ATOM 0 H MET A 50 -12.727 -3.806 1.814 1.00 0.00 H new ATOM 0 HA MET A 50 -14.061 -1.569 3.001 1.00 0.00 H new ATOM 0 HB2 MET A 50 -14.561 -4.518 2.623 1.00 0.00 H new ATOM 0 HB3 MET A 50 -15.581 -3.606 3.718 1.00 0.00 H new ATOM 0 HG2 MET A 50 -15.156 -2.975 0.775 1.00 0.00 H new ATOM 0 HG3 MET A 50 -16.548 -3.804 1.444 1.00 0.00 H new ATOM 0 HE1 MET A 50 -18.524 -1.041 3.300 1.00 0.00 H new ATOM 0 HE2 MET A 50 -18.478 -2.722 2.717 1.00 0.00 H new ATOM 0 HE3 MET A 50 -17.423 -2.216 4.058 1.00 0.00 H new ATOM 757 N ARG A 51 -12.738 -3.853 5.021 1.00 0.00 N ATOM 758 CA ARG A 51 -12.325 -4.082 6.420 1.00 0.00 C ATOM 759 C ARG A 51 -11.364 -3.004 6.933 1.00 0.00 C ATOM 760 O ARG A 51 -11.314 -2.725 8.135 1.00 0.00 O ATOM 761 CB ARG A 51 -11.719 -5.488 6.628 1.00 0.00 C ATOM 762 CG ARG A 51 -10.662 -5.953 5.622 1.00 0.00 C ATOM 763 CD ARG A 51 -9.267 -5.392 5.907 1.00 0.00 C ATOM 764 NE ARG A 51 -8.225 -6.014 5.061 1.00 0.00 N ATOM 765 CZ ARG A 51 -7.595 -7.167 5.352 1.00 0.00 C ATOM 766 NH1 ARG A 51 -7.891 -7.851 6.456 1.00 0.00 N ATOM 767 NH2 ARG A 51 -6.663 -7.633 4.534 1.00 0.00 N ATOM 0 H ARG A 51 -12.484 -4.605 4.380 1.00 0.00 H new ATOM 0 HA ARG A 51 -13.239 -4.018 7.011 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -11.275 -5.520 7.623 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -12.534 -6.211 6.619 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -10.617 -7.042 5.630 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -10.968 -5.654 4.619 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -9.271 -4.315 5.741 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -9.022 -5.552 6.957 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.966 -5.536 4.198 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.605 -7.503 7.096 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -7.404 -8.723 6.661 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.425 -7.118 3.686 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.184 -8.507 4.752 1.00 0.00 H new ATOM 781 N THR A 52 -10.604 -2.423 6.006 1.00 0.00 N ATOM 782 CA THR A 52 -9.628 -1.388 6.324 1.00 0.00 C ATOM 783 C THR A 52 -10.275 0.008 6.453 1.00 0.00 C ATOM 784 O THR A 52 -10.146 0.648 7.501 1.00 0.00 O ATOM 785 CB THR A 52 -8.511 -1.363 5.279 1.00 0.00 C ATOM 786 OG1 THR A 52 -8.112 -2.676 4.931 1.00 0.00 O ATOM 787 CG2 THR A 52 -7.268 -0.623 5.740 1.00 0.00 C ATOM 0 H THR A 52 -10.649 -2.658 5.014 1.00 0.00 H new ATOM 0 HA THR A 52 -9.202 -1.638 7.296 1.00 0.00 H new ATOM 0 HB THR A 52 -8.938 -0.837 4.425 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.181 -2.665 4.626 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.518 -0.645 4.950 1.00 0.00 H new ATOM 0 HG22 THR A 52 -7.524 0.411 5.969 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.869 -1.104 6.633 1.00 0.00 H new ATOM 795 N CYS A 53 -10.944 0.481 5.383 1.00 0.00 N ATOM 796 CA CYS A 53 -11.571 1.816 5.396 1.00 0.00 C ATOM 797 C CYS A 53 -13.013 1.800 4.865 1.00 0.00 C ATOM 798 O CYS A 53 -13.686 2.838 4.856 1.00 0.00 O ATOM 799 CB CYS A 53 -10.713 2.797 4.580 1.00 0.00 C ATOM 800 SG CYS A 53 -11.399 4.493 4.462 1.00 0.00 S ATOM 0 H CYS A 53 -11.063 -0.034 4.510 1.00 0.00 H new ATOM 0 HA CYS A 53 -11.624 2.142 6.435 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -9.721 2.851 5.028 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -10.587 2.399 3.573 1.00 0.00 H new ATOM 805 N GLY A 54 -13.484 0.627 4.430 1.00 0.00 N ATOM 806 CA GLY A 54 -14.844 0.496 3.901 1.00 0.00 C ATOM 807 C GLY A 54 -15.926 0.563 4.974 1.00 0.00 C ATOM 808 O GLY A 54 -16.951 1.226 4.781 1.00 0.00 O ATOM 0 H GLY A 54 -12.947 -0.240 4.434 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -15.019 1.286 3.171 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -14.929 -0.452 3.370 1.00 0.00 H new ATOM 812 N GLY A 55 -15.693 -0.123 6.097 1.00 0.00 N ATOM 813 CA GLY A 55 -16.650 -0.136 7.194 1.00 0.00 C ATOM 814 C GLY A 55 -16.715 -1.480 7.892 1.00 0.00 C ATOM 815 O GLY A 55 -16.242 -1.618 9.024 1.00 0.00 O ATOM 0 H GLY A 55 -14.851 -0.673 6.265 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -16.379 0.633 7.918 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -17.639 0.120 6.813 1.00 0.00 H new ATOM 819 N ALA A 56 -17.303 -2.467 7.210 1.00 0.00 N ATOM 820 CA ALA A 56 -17.440 -3.818 7.754 1.00 0.00 C ATOM 821 C ALA A 56 -16.684 -4.832 6.902 1.00 0.00 C ATOM 822 O ALA A 56 -16.004 -5.703 7.485 1.00 0.00 O ATOM 823 CB ALA A 56 -18.908 -4.200 7.853 1.00 0.00 C ATOM 824 OXT ALA A 56 -16.779 -4.747 5.659 1.00 0.00 O ATOM 0 H ALA A 56 -17.693 -2.353 6.275 1.00 0.00 H new ATOM 0 HA ALA A 56 -17.005 -3.826 8.754 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -18.995 -5.208 8.259 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -19.423 -3.498 8.509 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -19.360 -4.168 6.862 1.00 0.00 H new TER 830 ALA A 56