USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 219 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 24 LYS NZ :NH3+ -108:sc= 0.823 (180deg=-0.00256) USER MOD Set 1.2: A 26 ASN : amide:sc= -4.42! C(o=-3.6!,f=-13!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0514 (180deg=-0.0514) USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= 0.186 (180deg=-0.826) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 0.892 (180deg=0.696) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00377 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 6.359 8.067 9.992 1.00 0.00 N HETATM 2 CA PCA A 1 7.563 7.256 9.878 1.00 0.00 C HETATM 3 CB PCA A 1 7.589 6.468 11.196 1.00 0.00 C HETATM 4 CG PCA A 1 6.326 6.848 11.956 1.00 0.00 C HETATM 5 CD PCA A 1 5.605 7.808 11.041 1.00 0.00 C HETATM 6 OE PCA A 1 4.441 8.181 11.268 1.00 0.00 O HETATM 7 C PCA A 1 7.483 6.324 8.677 1.00 0.00 C HETATM 8 O PCA A 1 8.493 6.012 8.052 1.00 0.00 O HETATM 0 H2 PCA A 1 6.439 8.693 10.818 1.00 0.00 H new HETATM 0 HA PCA A 1 8.464 7.850 9.724 1.00 0.00 H new HETATM 0 HB2 PCA A 1 7.618 5.395 11.005 1.00 0.00 H new HETATM 0 HB3 PCA A 1 8.479 6.713 11.776 1.00 0.00 H new HETATM 0 HG2 PCA A 1 5.715 5.972 12.172 1.00 0.00 H new HETATM 0 HG3 PCA A 1 6.564 7.315 12.912 1.00 0.00 H new ATOM 15 N ARG A 2 6.266 5.885 8.371 1.00 0.00 N ATOM 16 CA ARG A 2 6.017 4.993 7.257 1.00 0.00 C ATOM 17 C ARG A 2 6.484 5.599 5.938 1.00 0.00 C ATOM 18 O ARG A 2 6.189 6.754 5.630 1.00 0.00 O ATOM 19 CB ARG A 2 4.524 4.678 7.189 1.00 0.00 C ATOM 20 CG ARG A 2 4.204 3.251 7.573 1.00 0.00 C ATOM 21 CD ARG A 2 4.653 2.920 8.985 1.00 0.00 C ATOM 22 NE ARG A 2 5.010 1.509 9.114 1.00 0.00 N ATOM 23 CZ ARG A 2 4.144 0.493 9.088 1.00 0.00 C ATOM 24 NH1 ARG A 2 2.834 0.723 9.094 1.00 0.00 N ATOM 25 NH2 ARG A 2 4.598 -0.755 9.071 1.00 0.00 N ATOM 0 H ARG A 2 5.428 6.141 8.892 1.00 0.00 H new ATOM 0 HA ARG A 2 6.584 4.076 7.417 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.985 5.356 7.850 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.164 4.866 6.177 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.130 3.086 7.488 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.688 2.571 6.872 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.510 3.539 9.251 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.855 3.161 9.688 1.00 0.00 H new ATOM 0 HE ARG A 2 5.997 1.283 9.233 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.485 1.681 9.119 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.179 -0.059 9.074 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.602 -0.932 9.078 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.942 -1.536 9.051 1.00 0.00 H new ATOM 39 N ALA A 3 7.203 4.802 5.163 1.00 0.00 N ATOM 40 CA ALA A 3 7.707 5.230 3.871 1.00 0.00 C ATOM 41 C ALA A 3 7.291 4.235 2.803 1.00 0.00 C ATOM 42 O ALA A 3 7.343 3.024 3.019 1.00 0.00 O ATOM 43 CB ALA A 3 9.220 5.374 3.902 1.00 0.00 C ATOM 0 H ALA A 3 7.452 3.845 5.412 1.00 0.00 H new ATOM 0 HA ALA A 3 7.281 6.205 3.635 1.00 0.00 H new ATOM 0 HB1 ALA A 3 9.575 5.696 2.923 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.500 6.115 4.651 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.672 4.415 4.155 1.00 0.00 H new ATOM 49 N CYS A 4 6.866 4.746 1.661 1.00 0.00 N ATOM 50 CA CYS A 4 6.422 3.894 0.572 1.00 0.00 C ATOM 51 C CYS A 4 6.591 4.598 -0.770 1.00 0.00 C ATOM 52 O CYS A 4 6.289 5.788 -0.898 1.00 0.00 O ATOM 53 CB CYS A 4 4.950 3.509 0.773 1.00 0.00 C ATOM 54 SG CYS A 4 4.295 2.382 -0.502 1.00 0.00 S ATOM 0 H CYS A 4 6.819 5.746 1.464 1.00 0.00 H new ATOM 0 HA CYS A 4 7.035 2.993 0.571 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.839 3.039 1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.347 4.417 0.785 1.00 0.00 H new ATOM 59 N PRO A 5 7.078 3.871 -1.789 1.00 0.00 N ATOM 60 CA PRO A 5 7.269 4.420 -3.129 1.00 0.00 C ATOM 61 C PRO A 5 5.932 4.724 -3.797 1.00 0.00 C ATOM 62 O PRO A 5 4.890 4.236 -3.359 1.00 0.00 O ATOM 63 CB PRO A 5 8.006 3.305 -3.878 1.00 0.00 C ATOM 64 CG PRO A 5 7.633 2.057 -3.157 1.00 0.00 C ATOM 65 CD PRO A 5 7.465 2.448 -1.715 1.00 0.00 C ATOM 0 HA PRO A 5 7.817 5.362 -3.119 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.704 3.264 -4.924 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.084 3.464 -3.864 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.711 1.636 -3.557 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.406 1.296 -3.268 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.699 1.848 -1.223 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.388 2.311 -1.151 1.00 0.00 H new ATOM 73 N ARG A 6 5.960 5.523 -4.851 1.00 0.00 N ATOM 74 CA ARG A 6 4.740 5.882 -5.572 1.00 0.00 C ATOM 75 C ARG A 6 4.260 4.722 -6.441 1.00 0.00 C ATOM 76 O ARG A 6 4.221 4.818 -7.668 1.00 0.00 O ATOM 77 CB ARG A 6 4.954 7.142 -6.422 1.00 0.00 C ATOM 78 CG ARG A 6 4.888 8.445 -5.629 1.00 0.00 C ATOM 79 CD ARG A 6 6.034 8.572 -4.634 1.00 0.00 C ATOM 80 NE ARG A 6 5.949 9.801 -3.839 1.00 0.00 N ATOM 81 CZ ARG A 6 6.145 11.031 -4.322 1.00 0.00 C ATOM 82 NH1 ARG A 6 6.490 11.209 -5.595 1.00 0.00 N ATOM 83 NH2 ARG A 6 6.007 12.085 -3.525 1.00 0.00 N ATOM 0 H ARG A 6 6.812 5.937 -5.230 1.00 0.00 H new ATOM 0 HA ARG A 6 3.967 6.098 -4.834 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.925 7.076 -6.913 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.200 7.169 -7.209 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.912 9.289 -6.318 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.939 8.496 -5.096 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.030 7.710 -3.967 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.982 8.555 -5.171 1.00 0.00 H new ATOM 0 HE ARG A 6 5.725 9.711 -2.848 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.607 10.403 -6.209 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.638 12.151 -5.956 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.752 11.954 -2.546 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.156 13.025 -3.892 1.00 0.00 H new ATOM 97 N ILE A 7 3.902 3.629 -5.787 1.00 0.00 N ATOM 98 CA ILE A 7 3.423 2.440 -6.467 1.00 0.00 C ATOM 99 C ILE A 7 1.895 2.460 -6.540 1.00 0.00 C ATOM 100 O ILE A 7 1.232 3.104 -5.728 1.00 0.00 O ATOM 101 CB ILE A 7 3.915 1.146 -5.763 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.677 -0.081 -6.650 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.226 0.968 -4.417 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.218 -1.370 -6.065 1.00 0.00 C ATOM 0 H ILE A 7 3.936 3.543 -4.771 1.00 0.00 H new ATOM 0 HA ILE A 7 3.830 2.441 -7.478 1.00 0.00 H new ATOM 0 HB ILE A 7 4.987 1.244 -5.591 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.606 -0.192 -6.822 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.140 0.089 -7.622 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.586 0.055 -3.942 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.450 1.822 -3.778 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.148 0.899 -4.566 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.012 -2.194 -6.748 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.294 -1.280 -5.919 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.737 -1.565 -5.107 1.00 0.00 H new ATOM 116 N LEU A 8 1.346 1.768 -7.520 1.00 0.00 N ATOM 117 CA LEU A 8 -0.093 1.715 -7.704 1.00 0.00 C ATOM 118 C LEU A 8 -0.578 0.275 -7.733 1.00 0.00 C ATOM 119 O LEU A 8 -0.943 -0.254 -8.781 1.00 0.00 O ATOM 120 CB LEU A 8 -0.495 2.454 -8.980 1.00 0.00 C ATOM 121 CG LEU A 8 -0.402 3.976 -8.886 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.269 4.594 -10.268 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.621 4.542 -8.173 1.00 0.00 C ATOM 0 H LEU A 8 1.878 1.231 -8.205 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.569 2.212 -6.859 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.140 2.114 -9.798 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.518 2.180 -9.236 1.00 0.00 H new ATOM 0 HG LEU A 8 0.488 4.226 -8.309 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.204 5.678 -10.177 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.632 4.216 -10.750 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.140 4.332 -10.869 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.537 5.627 -8.115 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.522 4.276 -8.726 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.678 4.128 -7.166 1.00 0.00 H new ATOM 135 N LYS A 9 -0.581 -0.350 -6.570 1.00 0.00 N ATOM 136 CA LYS A 9 -1.022 -1.728 -6.446 1.00 0.00 C ATOM 137 C LYS A 9 -2.163 -1.803 -5.450 1.00 0.00 C ATOM 138 O LYS A 9 -2.027 -1.330 -4.325 1.00 0.00 O ATOM 139 CB LYS A 9 0.150 -2.615 -6.001 1.00 0.00 C ATOM 140 CG LYS A 9 -0.219 -4.076 -5.794 1.00 0.00 C ATOM 141 CD LYS A 9 -0.274 -4.421 -4.316 1.00 0.00 C ATOM 142 CE LYS A 9 -0.697 -5.863 -4.087 1.00 0.00 C ATOM 143 NZ LYS A 9 -0.544 -6.268 -2.666 1.00 0.00 N ATOM 0 H LYS A 9 -0.281 0.077 -5.693 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.375 -2.089 -7.412 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.942 -2.554 -6.748 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.558 -2.219 -5.071 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.186 -4.279 -6.254 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.511 -4.713 -6.293 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.705 -4.254 -3.867 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.973 -3.753 -3.813 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.736 -5.989 -4.390 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.099 -6.521 -4.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.561 -7.306 -2.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.361 -5.911 -2.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.325 -5.871 -2.106 1.00 0.00 H new ATOM 157 N LYS A 10 -3.287 -2.386 -5.860 1.00 0.00 N ATOM 158 CA LYS A 10 -4.432 -2.504 -4.971 1.00 0.00 C ATOM 159 C LYS A 10 -4.082 -3.359 -3.773 1.00 0.00 C ATOM 160 O LYS A 10 -3.593 -4.479 -3.914 1.00 0.00 O ATOM 161 CB LYS A 10 -5.651 -3.088 -5.679 1.00 0.00 C ATOM 162 CG LYS A 10 -6.503 -2.043 -6.376 1.00 0.00 C ATOM 163 CD LYS A 10 -7.966 -2.454 -6.423 1.00 0.00 C ATOM 164 CE LYS A 10 -8.749 -1.897 -5.235 1.00 0.00 C ATOM 165 NZ LYS A 10 -8.143 -2.267 -3.922 1.00 0.00 N ATOM 0 H LYS A 10 -3.426 -2.779 -6.791 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.687 -1.497 -4.642 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.318 -3.823 -6.412 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.264 -3.619 -4.951 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.409 -1.090 -5.856 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.135 -1.890 -7.390 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.414 -2.100 -7.352 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.038 -3.542 -6.429 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.799 -0.811 -5.315 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.774 -2.267 -5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.789 -1.998 -3.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.979 -3.293 -3.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.238 -1.768 -3.804 1.00 0.00 H new ATOM 179 N CYS A 11 -4.320 -2.816 -2.599 1.00 0.00 N ATOM 180 CA CYS A 11 -4.013 -3.508 -1.368 1.00 0.00 C ATOM 181 C CYS A 11 -5.218 -4.243 -0.808 1.00 0.00 C ATOM 182 O CYS A 11 -6.348 -3.748 -0.844 1.00 0.00 O ATOM 183 CB CYS A 11 -3.498 -2.516 -0.332 1.00 0.00 C ATOM 184 SG CYS A 11 -4.565 -1.056 -0.115 1.00 0.00 S ATOM 0 H CYS A 11 -4.728 -1.890 -2.472 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.246 -4.249 -1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.397 -3.026 0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.501 -2.185 -0.624 1.00 0.00 H new ATOM 189 N ARG A 12 -4.950 -5.417 -0.271 1.00 0.00 N ATOM 190 CA ARG A 12 -5.972 -6.238 0.353 1.00 0.00 C ATOM 191 C ARG A 12 -5.927 -5.982 1.856 1.00 0.00 C ATOM 192 O ARG A 12 -6.831 -6.362 2.603 1.00 0.00 O ATOM 193 CB ARG A 12 -5.713 -7.718 0.070 1.00 0.00 C ATOM 194 CG ARG A 12 -5.668 -8.062 -1.408 1.00 0.00 C ATOM 195 CD ARG A 12 -5.131 -9.466 -1.624 1.00 0.00 C ATOM 196 NE ARG A 12 -5.137 -9.854 -3.035 1.00 0.00 N ATOM 197 CZ ARG A 12 -4.611 -10.989 -3.497 1.00 0.00 C ATOM 198 NH1 ARG A 12 -3.980 -11.815 -2.669 1.00 0.00 N ATOM 199 NH2 ARG A 12 -4.701 -11.285 -4.790 1.00 0.00 N ATOM 0 H ARG A 12 -4.017 -5.830 -0.254 1.00 0.00 H new ATOM 0 HA ARG A 12 -6.952 -5.983 -0.049 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.767 -8.006 0.529 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.493 -8.311 0.548 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.668 -7.982 -1.834 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.039 -7.343 -1.933 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.114 -9.526 -1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.732 -10.174 -1.053 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.569 -9.218 -3.705 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.898 -11.581 -1.680 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.578 -12.683 -3.023 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.172 -10.644 -5.428 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.299 -12.153 -5.144 1.00 0.00 H new ATOM 213 N ARG A 13 -4.827 -5.338 2.265 1.00 0.00 N ATOM 214 CA ARG A 13 -4.539 -4.986 3.651 1.00 0.00 C ATOM 215 C ARG A 13 -3.107 -4.483 3.732 1.00 0.00 C ATOM 216 O ARG A 13 -2.335 -4.677 2.796 1.00 0.00 O ATOM 217 CB ARG A 13 -4.726 -6.178 4.594 1.00 0.00 C ATOM 218 CG ARG A 13 -4.001 -7.440 4.154 1.00 0.00 C ATOM 219 CD ARG A 13 -4.551 -8.665 4.863 1.00 0.00 C ATOM 220 NE ARG A 13 -5.980 -8.844 4.598 1.00 0.00 N ATOM 221 CZ ARG A 13 -6.711 -9.850 5.081 1.00 0.00 C ATOM 222 NH1 ARG A 13 -6.149 -10.773 5.856 1.00 0.00 N ATOM 223 NH2 ARG A 13 -8.005 -9.929 4.791 1.00 0.00 N ATOM 0 H ARG A 13 -4.096 -5.041 1.619 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.239 -4.212 3.967 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.376 -5.899 5.588 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.791 -6.395 4.680 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.103 -7.564 3.076 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.936 -7.343 4.364 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.006 -9.551 4.536 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.389 -8.569 5.937 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.446 -8.156 4.007 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.156 -10.713 6.083 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.711 -11.541 6.224 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.439 -9.221 4.199 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.564 -10.698 5.160 1.00 0.00 H new ATOM 237 N ASP A 14 -2.760 -3.834 4.830 1.00 0.00 N ATOM 238 CA ASP A 14 -1.412 -3.293 5.016 1.00 0.00 C ATOM 239 C ASP A 14 -0.358 -4.385 4.883 1.00 0.00 C ATOM 240 O ASP A 14 0.685 -4.178 4.274 1.00 0.00 O ATOM 241 CB ASP A 14 -1.289 -2.614 6.379 1.00 0.00 C ATOM 242 CG ASP A 14 -2.329 -1.532 6.571 1.00 0.00 C ATOM 243 OD1 ASP A 14 -3.530 -1.871 6.605 1.00 0.00 O ATOM 244 OD2 ASP A 14 -1.946 -0.351 6.661 1.00 0.00 O ATOM 0 H ASP A 14 -3.392 -3.665 5.613 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.241 -2.553 4.234 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.393 -3.361 7.166 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.294 -2.182 6.480 1.00 0.00 H new ATOM 249 N SER A 15 -0.645 -5.554 5.448 1.00 0.00 N ATOM 250 CA SER A 15 0.270 -6.691 5.387 1.00 0.00 C ATOM 251 C SER A 15 0.456 -7.170 3.945 1.00 0.00 C ATOM 252 O SER A 15 1.444 -7.818 3.613 1.00 0.00 O ATOM 253 CB SER A 15 -0.276 -7.825 6.248 1.00 0.00 C ATOM 254 OG SER A 15 -0.732 -7.331 7.496 1.00 0.00 O ATOM 0 H SER A 15 -1.509 -5.740 5.956 1.00 0.00 H new ATOM 0 HA SER A 15 1.243 -6.377 5.765 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.094 -8.322 5.727 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.501 -8.573 6.409 1.00 0.00 H new ATOM 0 HG SER A 15 -1.080 -8.073 8.034 1.00 0.00 H new ATOM 260 N ASP A 16 -0.511 -6.835 3.100 1.00 0.00 N ATOM 261 CA ASP A 16 -0.487 -7.203 1.689 1.00 0.00 C ATOM 262 C ASP A 16 0.380 -6.215 0.901 1.00 0.00 C ATOM 263 O ASP A 16 0.756 -6.455 -0.248 1.00 0.00 O ATOM 264 CB ASP A 16 -1.931 -7.229 1.161 1.00 0.00 C ATOM 265 CG ASP A 16 -2.040 -7.372 -0.342 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.624 -8.410 -0.887 1.00 0.00 O ATOM 267 OD2 ASP A 16 -2.559 -6.436 -0.986 1.00 0.00 O ATOM 0 H ASP A 16 -1.335 -6.300 3.374 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.048 -8.193 1.565 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.464 -8.055 1.633 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.434 -6.311 1.465 1.00 0.00 H new ATOM 272 N CYS A 17 0.702 -5.102 1.542 1.00 0.00 N ATOM 273 CA CYS A 17 1.526 -4.070 0.935 1.00 0.00 C ATOM 274 C CYS A 17 3.007 -4.312 1.203 1.00 0.00 C ATOM 275 O CYS A 17 3.392 -4.739 2.289 1.00 0.00 O ATOM 276 CB CYS A 17 1.100 -2.695 1.439 1.00 0.00 C ATOM 277 SG CYS A 17 -0.460 -2.117 0.704 1.00 0.00 S ATOM 0 H CYS A 17 0.401 -4.890 2.493 1.00 0.00 H new ATOM 0 HA CYS A 17 1.380 -4.108 -0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.993 -2.729 2.523 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.887 -1.974 1.219 1.00 0.00 H new ATOM 282 N PRO A 18 3.857 -4.054 0.196 1.00 0.00 N ATOM 283 CA PRO A 18 5.305 -4.254 0.306 1.00 0.00 C ATOM 284 C PRO A 18 5.973 -3.297 1.293 1.00 0.00 C ATOM 285 O PRO A 18 5.610 -2.125 1.389 1.00 0.00 O ATOM 286 CB PRO A 18 5.813 -3.985 -1.113 1.00 0.00 C ATOM 287 CG PRO A 18 4.777 -3.115 -1.733 1.00 0.00 C ATOM 288 CD PRO A 18 3.470 -3.556 -1.140 1.00 0.00 C ATOM 0 HA PRO A 18 5.537 -5.250 0.684 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.785 -3.492 -1.098 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.935 -4.913 -1.671 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.969 -2.064 -1.519 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.772 -3.224 -2.818 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.760 -2.732 -1.072 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.998 -4.335 -1.739 1.00 0.00 H new ATOM 296 N GLY A 19 6.966 -3.814 2.004 1.00 0.00 N ATOM 297 CA GLY A 19 7.707 -3.017 2.964 1.00 0.00 C ATOM 298 C GLY A 19 6.828 -2.311 3.979 1.00 0.00 C ATOM 299 O GLY A 19 5.951 -2.923 4.583 1.00 0.00 O ATOM 0 H GLY A 19 7.275 -4.783 1.932 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.410 -3.661 3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.296 -2.273 2.428 1.00 0.00 H new ATOM 303 N GLU A 20 7.078 -1.023 4.162 1.00 0.00 N ATOM 304 CA GLU A 20 6.324 -0.214 5.110 1.00 0.00 C ATOM 305 C GLU A 20 5.144 0.492 4.439 1.00 0.00 C ATOM 306 O GLU A 20 4.674 1.520 4.928 1.00 0.00 O ATOM 307 CB GLU A 20 7.254 0.812 5.762 1.00 0.00 C ATOM 308 CG GLU A 20 8.240 0.198 6.745 1.00 0.00 C ATOM 309 CD GLU A 20 7.627 -0.028 8.113 1.00 0.00 C ATOM 310 OE1 GLU A 20 7.500 0.952 8.873 1.00 0.00 O ATOM 311 OE2 GLU A 20 7.226 -1.169 8.418 1.00 0.00 O ATOM 0 H GLU A 20 7.804 -0.511 3.661 1.00 0.00 H new ATOM 0 HA GLU A 20 5.917 -0.877 5.873 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.808 1.335 4.983 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.652 1.558 6.281 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.599 -0.752 6.349 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.107 0.851 6.842 1.00 0.00 H new ATOM 318 N CYS A 21 4.657 -0.067 3.335 1.00 0.00 N ATOM 319 CA CYS A 21 3.520 0.517 2.633 1.00 0.00 C ATOM 320 C CYS A 21 2.225 0.174 3.360 1.00 0.00 C ATOM 321 O CYS A 21 2.079 -0.927 3.895 1.00 0.00 O ATOM 322 CB CYS A 21 3.453 0.020 1.187 1.00 0.00 C ATOM 323 SG CYS A 21 4.854 0.544 0.146 1.00 0.00 S ATOM 0 H CYS A 21 5.029 -0.917 2.910 1.00 0.00 H new ATOM 0 HA CYS A 21 3.650 1.599 2.618 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.407 -1.069 1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.527 0.376 0.735 1.00 0.00 H new ATOM 328 N ILE A 22 1.288 1.107 3.381 1.00 0.00 N ATOM 329 CA ILE A 22 0.012 0.884 4.043 1.00 0.00 C ATOM 330 C ILE A 22 -1.119 0.869 3.027 1.00 0.00 C ATOM 331 O ILE A 22 -0.977 1.384 1.915 1.00 0.00 O ATOM 332 CB ILE A 22 -0.286 1.946 5.126 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.324 3.352 4.516 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.748 1.869 6.243 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.676 4.442 5.507 1.00 0.00 C ATOM 0 H ILE A 22 1.386 2.025 2.948 1.00 0.00 H new ATOM 0 HA ILE A 22 0.081 -0.085 4.536 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.268 1.738 5.550 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.649 3.574 4.078 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.050 3.365 3.703 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.525 2.623 6.998 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.718 0.879 6.699 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.741 2.050 5.832 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.682 5.407 5.000 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.662 4.247 5.928 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.063 4.458 6.308 1.00 0.00 H new ATOM 347 N CYS A 23 -2.242 0.288 3.411 1.00 0.00 N ATOM 348 CA CYS A 23 -3.395 0.228 2.531 1.00 0.00 C ATOM 349 C CYS A 23 -4.156 1.547 2.643 1.00 0.00 C ATOM 350 O CYS A 23 -4.917 1.763 3.587 1.00 0.00 O ATOM 351 CB CYS A 23 -4.282 -0.969 2.898 1.00 0.00 C ATOM 352 SG CYS A 23 -5.525 -1.403 1.639 1.00 0.00 S ATOM 0 H CYS A 23 -2.380 -0.147 4.323 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.078 0.087 1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.645 -1.836 3.076 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.794 -0.752 3.836 1.00 0.00 H new ATOM 357 N LYS A 24 -3.908 2.447 1.699 1.00 0.00 N ATOM 358 CA LYS A 24 -4.530 3.765 1.718 1.00 0.00 C ATOM 359 C LYS A 24 -6.003 3.717 1.306 1.00 0.00 C ATOM 360 O LYS A 24 -6.491 2.707 0.799 1.00 0.00 O ATOM 361 CB LYS A 24 -3.732 4.747 0.854 1.00 0.00 C ATOM 362 CG LYS A 24 -3.634 4.359 -0.608 1.00 0.00 C ATOM 363 CD LYS A 24 -2.258 4.671 -1.186 1.00 0.00 C ATOM 364 CE LYS A 24 -1.871 6.129 -0.995 1.00 0.00 C ATOM 365 NZ LYS A 24 -2.769 7.048 -1.744 1.00 0.00 N ATOM 0 H LYS A 24 -3.280 2.288 0.911 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.512 4.123 2.747 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.193 5.732 0.926 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.725 4.836 1.262 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.841 3.294 -0.716 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.396 4.891 -1.177 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.513 4.034 -0.710 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.250 4.431 -2.249 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.903 6.376 0.066 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.843 6.277 -1.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.257 7.447 -2.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.600 6.522 -2.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.078 7.818 -1.117 1.00 0.00 H new ATOM 379 N GLY A 25 -6.698 4.825 1.568 1.00 0.00 N ATOM 380 CA GLY A 25 -8.122 4.948 1.286 1.00 0.00 C ATOM 381 C GLY A 25 -8.541 4.533 -0.110 1.00 0.00 C ATOM 382 O GLY A 25 -9.611 3.956 -0.285 1.00 0.00 O ATOM 0 H GLY A 25 -6.286 5.661 1.982 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.673 4.345 2.008 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.419 5.985 1.444 1.00 0.00 H new ATOM 386 N ASN A 26 -7.725 4.829 -1.114 1.00 0.00 N ATOM 387 CA ASN A 26 -8.084 4.468 -2.487 1.00 0.00 C ATOM 388 C ASN A 26 -7.806 2.991 -2.784 1.00 0.00 C ATOM 389 O ASN A 26 -7.781 2.577 -3.944 1.00 0.00 O ATOM 390 CB ASN A 26 -7.397 5.373 -3.523 1.00 0.00 C ATOM 391 CG ASN A 26 -5.884 5.334 -3.469 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.264 5.850 -2.535 1.00 0.00 O ATOM 393 ND2 ASN A 26 -5.276 4.736 -4.480 1.00 0.00 N ATOM 0 H ASN A 26 -6.830 5.307 -1.013 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.159 4.627 -2.573 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.722 5.078 -4.521 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.729 6.400 -3.370 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.257 4.689 -4.507 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.826 4.322 -5.233 1.00 0.00 H new ATOM 400 N GLY A 27 -7.631 2.200 -1.731 1.00 0.00 N ATOM 401 CA GLY A 27 -7.401 0.776 -1.877 1.00 0.00 C ATOM 402 C GLY A 27 -6.122 0.434 -2.606 1.00 0.00 C ATOM 403 O GLY A 27 -6.053 -0.590 -3.293 1.00 0.00 O ATOM 0 H GLY A 27 -7.645 2.527 -0.765 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.377 0.318 -0.888 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.242 0.335 -2.412 1.00 0.00 H new ATOM 407 N TYR A 28 -5.104 1.257 -2.436 1.00 0.00 N ATOM 408 CA TYR A 28 -3.808 1.019 -3.058 1.00 0.00 C ATOM 409 C TYR A 28 -2.726 1.046 -2.000 1.00 0.00 C ATOM 410 O TYR A 28 -2.931 1.555 -0.900 1.00 0.00 O ATOM 411 CB TYR A 28 -3.477 2.061 -4.135 1.00 0.00 C ATOM 412 CG TYR A 28 -4.068 1.782 -5.501 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.367 1.315 -5.651 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.314 1.984 -6.648 1.00 0.00 C ATOM 415 CE1 TYR A 28 -5.894 1.057 -6.898 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.836 1.728 -7.899 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.125 1.264 -8.019 1.00 0.00 C ATOM 418 OH TYR A 28 -5.648 1.004 -9.264 1.00 0.00 O ATOM 0 H TYR A 28 -5.147 2.103 -1.868 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.855 0.042 -3.540 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.829 3.035 -3.796 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.393 2.129 -4.232 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.976 1.151 -4.774 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.301 2.348 -6.560 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.907 0.694 -6.994 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.235 1.891 -8.781 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.976 1.203 -9.949 1.00 0.00 H new ATOM 428 N CYS A 29 -1.578 0.508 -2.337 1.00 0.00 N ATOM 429 CA CYS A 29 -0.461 0.491 -1.413 1.00 0.00 C ATOM 430 C CYS A 29 0.268 1.824 -1.450 1.00 0.00 C ATOM 431 O CYS A 29 0.727 2.256 -2.506 1.00 0.00 O ATOM 432 CB CYS A 29 0.493 -0.647 -1.761 1.00 0.00 C ATOM 433 SG CYS A 29 -0.136 -2.291 -1.296 1.00 0.00 S ATOM 0 H CYS A 29 -1.390 0.076 -3.242 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.840 0.329 -0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.688 -0.632 -2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.446 -0.477 -1.261 1.00 0.00 H new ATOM 438 N GLY A 30 0.352 2.474 -0.305 1.00 0.00 N ATOM 439 CA GLY A 30 1.015 3.753 -0.222 1.00 0.00 C ATOM 440 C GLY A 30 0.915 4.328 1.167 1.00 0.00 C ATOM 441 O GLY A 30 1.498 3.727 2.095 1.00 0.00 O ATOM 442 OXT GLY A 30 0.228 5.361 1.334 1.00 0.00 O ATOM 0 H GLY A 30 -0.031 2.135 0.577 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.064 3.641 -0.498 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.569 4.444 -0.938 1.00 0.00 H new TER 446 GLY A 30