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 Single : A 1 PCA N :NH3+ 180:sc= -0.153 (180deg=-0.153) USER MOD Single : A 9 LYS NZ :NH3+ 152:sc= 2.12 (180deg=0.392) USER MOD Single : A 10 LYS NZ :NH3+ -155:sc= 0.863 (180deg=0.331) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0229 USER MOD Single : A 24 LYS NZ :NH3+ 152:sc= 0.652 (180deg=-0.73) USER MOD Single : A 26 ASN : amide:sc= -3.8! C(o=-3.8!,f=-2.2!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.552 6.384 9.976 1.00 0.00 N HETATM 2 CA PCA A 1 3.878 6.982 9.934 1.00 0.00 C HETATM 3 CB PCA A 1 4.318 6.965 11.409 1.00 0.00 C HETATM 4 CG PCA A 1 3.215 6.252 12.181 1.00 0.00 C HETATM 5 CD PCA A 1 2.240 5.808 11.117 1.00 0.00 C HETATM 6 OE PCA A 1 1.392 4.916 11.333 1.00 0.00 O HETATM 7 C PCA A 1 4.818 6.155 9.070 1.00 0.00 C HETATM 8 O PCA A 1 5.947 6.556 8.801 1.00 0.00 O HETATM 0 H2 PCA A 1 1.928 6.965 10.571 1.00 0.00 H new HETATM 0 HA PCA A 1 3.886 7.982 9.500 1.00 0.00 H new HETATM 0 HB2 PCA A 1 5.270 6.446 11.524 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.460 7.979 11.783 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.607 5.403 12.741 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.741 6.917 12.902 1.00 0.00 H new ATOM 15 N ARG A 2 4.325 4.996 8.644 1.00 0.00 N ATOM 16 CA ARG A 2 5.093 4.084 7.805 1.00 0.00 C ATOM 17 C ARG A 2 5.432 4.736 6.466 1.00 0.00 C ATOM 18 O ARG A 2 4.599 5.427 5.874 1.00 0.00 O ATOM 19 CB ARG A 2 4.317 2.778 7.579 1.00 0.00 C ATOM 20 CG ARG A 2 4.126 1.940 8.840 1.00 0.00 C ATOM 21 CD ARG A 2 2.854 2.309 9.596 1.00 0.00 C ATOM 22 NE ARG A 2 1.658 1.695 9.008 1.00 0.00 N ATOM 23 CZ ARG A 2 0.416 1.855 9.481 1.00 0.00 C ATOM 24 NH1 ARG A 2 0.176 2.706 10.473 1.00 0.00 N ATOM 25 NH2 ARG A 2 -0.598 1.199 8.926 1.00 0.00 N ATOM 0 H ARG A 2 3.387 4.664 8.869 1.00 0.00 H new ATOM 0 HA ARG A 2 6.025 3.852 8.321 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.338 3.017 7.163 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.843 2.180 6.835 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.092 0.885 8.570 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.987 2.073 9.495 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.948 1.994 10.635 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.738 3.393 9.601 1.00 0.00 H new ATOM 0 HE ARG A 2 1.781 1.107 8.184 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.941 3.244 10.880 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.773 2.822 10.827 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.430 0.573 8.139 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.544 1.322 9.287 1.00 0.00 H new ATOM 39 N ALA A 3 6.658 4.526 6.007 1.00 0.00 N ATOM 40 CA ALA A 3 7.123 5.100 4.751 1.00 0.00 C ATOM 41 C ALA A 3 6.742 4.232 3.555 1.00 0.00 C ATOM 42 O ALA A 3 6.752 3.005 3.633 1.00 0.00 O ATOM 43 CB ALA A 3 8.629 5.291 4.796 1.00 0.00 C ATOM 0 H ALA A 3 7.354 3.958 6.490 1.00 0.00 H new ATOM 0 HA ALA A 3 6.635 6.067 4.626 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.970 5.720 3.854 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.886 5.963 5.615 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.114 4.327 4.952 1.00 0.00 H new ATOM 49 N CYS A 4 6.426 4.878 2.443 1.00 0.00 N ATOM 50 CA CYS A 4 6.059 4.170 1.228 1.00 0.00 C ATOM 51 C CYS A 4 6.245 5.070 0.013 1.00 0.00 C ATOM 52 O CYS A 4 5.865 6.242 0.036 1.00 0.00 O ATOM 53 CB CYS A 4 4.607 3.684 1.295 1.00 0.00 C ATOM 54 SG CYS A 4 4.087 2.709 -0.158 1.00 0.00 S ATOM 0 H CYS A 4 6.417 5.894 2.358 1.00 0.00 H new ATOM 0 HA CYS A 4 6.712 3.302 1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.478 3.078 2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.949 4.547 1.396 1.00 0.00 H new ATOM 59 N PRO A 5 6.837 4.532 -1.067 1.00 0.00 N ATOM 60 CA PRO A 5 7.066 5.282 -2.298 1.00 0.00 C ATOM 61 C PRO A 5 5.795 5.389 -3.138 1.00 0.00 C ATOM 62 O PRO A 5 4.687 5.469 -2.612 1.00 0.00 O ATOM 63 CB PRO A 5 8.121 4.439 -3.017 1.00 0.00 C ATOM 64 CG PRO A 5 7.850 3.043 -2.574 1.00 0.00 C ATOM 65 CD PRO A 5 7.324 3.142 -1.166 1.00 0.00 C ATOM 0 HA PRO A 5 7.376 6.311 -2.115 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.036 4.535 -4.099 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.130 4.752 -2.748 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.123 2.562 -3.228 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.758 2.441 -2.609 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.523 2.424 -0.987 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.104 2.939 -0.433 1.00 0.00 H new ATOM 73 N ARG A 6 5.959 5.374 -4.445 1.00 0.00 N ATOM 74 CA ARG A 6 4.824 5.446 -5.345 1.00 0.00 C ATOM 75 C ARG A 6 4.643 4.119 -6.067 1.00 0.00 C ATOM 76 O ARG A 6 5.526 3.678 -6.799 1.00 0.00 O ATOM 77 CB ARG A 6 5.004 6.583 -6.352 1.00 0.00 C ATOM 78 CG ARG A 6 5.003 7.964 -5.714 1.00 0.00 C ATOM 79 CD ARG A 6 3.715 8.224 -4.941 1.00 0.00 C ATOM 80 NE ARG A 6 2.524 8.180 -5.799 1.00 0.00 N ATOM 81 CZ ARG A 6 2.215 9.109 -6.711 1.00 0.00 C ATOM 82 NH1 ARG A 6 2.975 10.192 -6.851 1.00 0.00 N ATOM 83 NH2 ARG A 6 1.134 8.959 -7.472 1.00 0.00 N ATOM 0 H ARG A 6 6.866 5.313 -4.908 1.00 0.00 H new ATOM 0 HA ARG A 6 3.929 5.650 -4.758 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.943 6.439 -6.887 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.205 6.533 -7.092 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.856 8.056 -5.042 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.123 8.723 -6.487 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.615 7.482 -4.148 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.775 9.200 -4.459 1.00 0.00 H new ATOM 0 HE ARG A 6 1.890 7.388 -5.693 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.798 10.317 -6.261 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.735 10.897 -7.548 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.542 8.136 -7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.898 9.667 -8.167 1.00 0.00 H new ATOM 97 N ILE A 7 3.499 3.489 -5.852 1.00 0.00 N ATOM 98 CA ILE A 7 3.198 2.212 -6.475 1.00 0.00 C ATOM 99 C ILE A 7 1.690 2.080 -6.673 1.00 0.00 C ATOM 100 O ILE A 7 0.905 2.715 -5.967 1.00 0.00 O ATOM 101 CB ILE A 7 3.732 1.027 -5.630 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.693 -0.277 -6.436 1.00 0.00 C ATOM 103 CG2 ILE A 7 2.930 0.883 -4.344 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.258 -1.469 -5.694 1.00 0.00 C ATOM 0 H ILE A 7 2.760 3.845 -5.246 1.00 0.00 H new ATOM 0 HA ILE A 7 3.698 2.179 -7.443 1.00 0.00 H new ATOM 0 HB ILE A 7 4.769 1.236 -5.369 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.661 -0.490 -6.715 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.252 -0.138 -7.362 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.319 0.046 -3.764 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.012 1.799 -3.759 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.883 0.700 -4.587 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.197 -2.354 -6.327 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.300 -1.278 -5.438 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.685 -1.635 -4.782 1.00 0.00 H new ATOM 116 N LEU A 8 1.287 1.274 -7.640 1.00 0.00 N ATOM 117 CA LEU A 8 -0.124 1.079 -7.930 1.00 0.00 C ATOM 118 C LEU A 8 -0.539 -0.369 -7.708 1.00 0.00 C ATOM 119 O LEU A 8 -0.935 -1.065 -8.637 1.00 0.00 O ATOM 120 CB LEU A 8 -0.447 1.516 -9.357 1.00 0.00 C ATOM 121 CG LEU A 8 -0.533 3.028 -9.554 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.214 3.401 -10.993 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.915 3.536 -9.174 1.00 0.00 C ATOM 0 H LEU A 8 1.918 0.743 -8.239 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.694 1.701 -7.240 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.316 1.118 -10.026 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.396 1.069 -9.654 1.00 0.00 H new ATOM 0 HG LEU A 8 0.204 3.499 -8.903 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.281 4.482 -11.112 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.795 3.071 -11.239 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.927 2.918 -11.661 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.959 4.615 -9.320 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.665 3.054 -9.801 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.113 3.303 -8.128 1.00 0.00 H new ATOM 135 N LYS A 9 -0.458 -0.810 -6.465 1.00 0.00 N ATOM 136 CA LYS A 9 -0.841 -2.167 -6.117 1.00 0.00 C ATOM 137 C LYS A 9 -2.120 -2.118 -5.293 1.00 0.00 C ATOM 138 O LYS A 9 -2.150 -1.483 -4.239 1.00 0.00 O ATOM 139 CB LYS A 9 0.302 -2.849 -5.340 1.00 0.00 C ATOM 140 CG LYS A 9 0.117 -4.349 -5.102 1.00 0.00 C ATOM 141 CD LYS A 9 -0.815 -4.633 -3.933 1.00 0.00 C ATOM 142 CE LYS A 9 -1.107 -6.119 -3.786 1.00 0.00 C ATOM 143 NZ LYS A 9 -0.064 -6.830 -3.000 1.00 0.00 N ATOM 0 H LYS A 9 -0.130 -0.248 -5.679 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.026 -2.753 -7.018 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.234 -2.695 -5.884 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.411 -2.354 -4.375 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.283 -4.812 -6.004 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.087 -4.808 -4.911 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.367 -4.259 -3.013 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.750 -4.092 -4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.074 -6.249 -3.301 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.183 -6.571 -4.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.487 -7.655 -2.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.695 -7.146 -3.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.330 -6.187 -2.284 1.00 0.00 H new ATOM 157 N LYS A 10 -3.173 -2.781 -5.771 1.00 0.00 N ATOM 158 CA LYS A 10 -4.440 -2.801 -5.051 1.00 0.00 C ATOM 159 C LYS A 10 -4.262 -3.582 -3.759 1.00 0.00 C ATOM 160 O LYS A 10 -4.033 -4.791 -3.782 1.00 0.00 O ATOM 161 CB LYS A 10 -5.549 -3.426 -5.898 1.00 0.00 C ATOM 162 CG LYS A 10 -6.800 -2.565 -5.972 1.00 0.00 C ATOM 163 CD LYS A 10 -8.055 -3.366 -5.668 1.00 0.00 C ATOM 164 CE LYS A 10 -8.769 -2.831 -4.435 1.00 0.00 C ATOM 165 NZ LYS A 10 -7.879 -2.800 -3.240 1.00 0.00 N ATOM 0 H LYS A 10 -3.172 -3.306 -6.646 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.735 -1.776 -4.828 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.174 -3.599 -6.907 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.809 -4.400 -5.484 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.715 -1.740 -5.265 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.881 -2.126 -6.966 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.728 -3.330 -6.525 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.792 -4.412 -5.513 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.137 -1.825 -4.638 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.639 -3.452 -4.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.456 -2.848 -2.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.231 -3.613 -3.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.328 -1.918 -3.240 1.00 0.00 H new ATOM 179 N CYS A 11 -4.325 -2.881 -2.643 1.00 0.00 N ATOM 180 CA CYS A 11 -4.119 -3.497 -1.341 1.00 0.00 C ATOM 181 C CYS A 11 -5.393 -4.076 -0.741 1.00 0.00 C ATOM 182 O CYS A 11 -6.499 -3.581 -0.978 1.00 0.00 O ATOM 183 CB CYS A 11 -3.525 -2.475 -0.373 1.00 0.00 C ATOM 184 SG CYS A 11 -4.556 -0.993 -0.130 1.00 0.00 S ATOM 0 H CYS A 11 -4.518 -1.880 -2.610 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.431 -4.328 -1.496 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.365 -2.955 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.547 -2.167 -0.742 1.00 0.00 H new ATOM 189 N ARG A 12 -5.209 -5.114 0.060 1.00 0.00 N ATOM 190 CA ARG A 12 -6.305 -5.769 0.759 1.00 0.00 C ATOM 191 C ARG A 12 -6.002 -5.727 2.255 1.00 0.00 C ATOM 192 O ARG A 12 -6.756 -6.246 3.083 1.00 0.00 O ATOM 193 CB ARG A 12 -6.473 -7.211 0.268 1.00 0.00 C ATOM 194 CG ARG A 12 -5.365 -8.155 0.710 1.00 0.00 C ATOM 195 CD ARG A 12 -5.179 -9.289 -0.282 1.00 0.00 C ATOM 196 NE ARG A 12 -4.568 -8.817 -1.524 1.00 0.00 N ATOM 197 CZ ARG A 12 -4.437 -9.554 -2.623 1.00 0.00 C ATOM 198 NH1 ARG A 12 -4.875 -10.809 -2.650 1.00 0.00 N ATOM 199 NH2 ARG A 12 -3.855 -9.031 -3.696 1.00 0.00 N ATOM 0 H ARG A 12 -4.295 -5.527 0.244 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.244 -5.252 0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.427 -7.596 0.627 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.520 -7.209 -0.821 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.432 -7.601 0.812 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.602 -8.563 1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.553 -10.063 0.162 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.144 -9.745 -0.500 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.219 -7.859 -1.549 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.315 -11.213 -1.824 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.771 -11.367 -3.497 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.512 -8.071 -3.673 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.751 -9.590 -4.543 1.00 0.00 H new ATOM 213 N ARG A 13 -4.867 -5.087 2.560 1.00 0.00 N ATOM 214 CA ARG A 13 -4.345 -4.898 3.914 1.00 0.00 C ATOM 215 C ARG A 13 -2.901 -4.436 3.820 1.00 0.00 C ATOM 216 O ARG A 13 -2.252 -4.652 2.800 1.00 0.00 O ATOM 217 CB ARG A 13 -4.419 -6.166 4.768 1.00 0.00 C ATOM 218 CG ARG A 13 -3.834 -7.407 4.113 1.00 0.00 C ATOM 219 CD ARG A 13 -4.284 -8.661 4.839 1.00 0.00 C ATOM 220 NE ARG A 13 -5.745 -8.742 4.912 1.00 0.00 N ATOM 221 CZ ARG A 13 -6.410 -9.686 5.577 1.00 0.00 C ATOM 222 NH1 ARG A 13 -5.746 -10.634 6.233 1.00 0.00 N ATOM 223 NH2 ARG A 13 -7.739 -9.678 5.590 1.00 0.00 N ATOM 0 H ARG A 13 -4.268 -4.673 1.845 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.969 -4.151 4.405 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.896 -5.986 5.707 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.462 -6.360 5.016 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.145 -7.454 3.069 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.746 -7.348 4.119 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.895 -9.540 4.325 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.867 -8.670 5.846 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.288 -8.030 4.423 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.726 -10.639 6.228 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.257 -11.356 6.741 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.250 -8.949 5.091 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.248 -10.400 6.099 1.00 0.00 H new ATOM 237 N ASP A 14 -2.415 -3.799 4.874 1.00 0.00 N ATOM 238 CA ASP A 14 -1.039 -3.291 4.908 1.00 0.00 C ATOM 239 C ASP A 14 -0.033 -4.407 4.653 1.00 0.00 C ATOM 240 O ASP A 14 0.961 -4.208 3.969 1.00 0.00 O ATOM 241 CB ASP A 14 -0.735 -2.626 6.253 1.00 0.00 C ATOM 242 CG ASP A 14 -1.452 -1.309 6.433 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.666 -1.244 6.149 1.00 0.00 O ATOM 244 OD2 ASP A 14 -0.805 -0.344 6.882 1.00 0.00 O ATOM 0 H ASP A 14 -2.950 -3.618 5.723 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.948 -2.549 4.115 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.020 -3.302 7.059 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.339 -2.463 6.338 1.00 0.00 H new ATOM 249 N SER A 15 -0.307 -5.581 5.208 1.00 0.00 N ATOM 250 CA SER A 15 0.565 -6.742 5.045 1.00 0.00 C ATOM 251 C SER A 15 0.676 -7.154 3.573 1.00 0.00 C ATOM 252 O SER A 15 1.639 -7.796 3.167 1.00 0.00 O ATOM 253 CB SER A 15 0.020 -7.900 5.874 1.00 0.00 C ATOM 254 OG SER A 15 -0.437 -7.437 7.134 1.00 0.00 O ATOM 0 H SER A 15 -1.133 -5.757 5.780 1.00 0.00 H new ATOM 0 HA SER A 15 1.564 -6.477 5.391 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.797 -8.384 5.340 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.797 -8.651 6.016 1.00 0.00 H new ATOM 0 HG SER A 15 -0.785 -8.192 7.653 1.00 0.00 H new ATOM 260 N ASP A 16 -0.324 -6.772 2.786 1.00 0.00 N ATOM 261 CA ASP A 16 -0.359 -7.079 1.357 1.00 0.00 C ATOM 262 C ASP A 16 0.459 -6.043 0.581 1.00 0.00 C ATOM 263 O ASP A 16 0.730 -6.190 -0.610 1.00 0.00 O ATOM 264 CB ASP A 16 -1.822 -7.114 0.887 1.00 0.00 C ATOM 265 CG ASP A 16 -1.995 -7.338 -0.604 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.347 -8.245 -1.168 1.00 0.00 O ATOM 267 OD2 ASP A 16 -2.826 -6.629 -1.215 1.00 0.00 O ATOM 0 H ASP A 16 -1.131 -6.243 3.117 1.00 0.00 H new ATOM 0 HA ASP A 16 0.086 -8.056 1.171 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.345 -7.905 1.424 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.301 -6.174 1.159 1.00 0.00 H new ATOM 272 N CYS A 17 0.859 -4.998 1.280 1.00 0.00 N ATOM 273 CA CYS A 17 1.653 -3.935 0.693 1.00 0.00 C ATOM 274 C CYS A 17 3.144 -4.185 0.900 1.00 0.00 C ATOM 275 O CYS A 17 3.560 -4.688 1.941 1.00 0.00 O ATOM 276 CB CYS A 17 1.225 -2.591 1.282 1.00 0.00 C ATOM 277 SG CYS A 17 -0.402 -2.042 0.685 1.00 0.00 S ATOM 0 H CYS A 17 0.644 -4.862 2.268 1.00 0.00 H new ATOM 0 HA CYS A 17 1.479 -3.915 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.200 -2.668 2.369 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.971 -1.837 1.033 1.00 0.00 H new ATOM 282 N PRO A 18 3.971 -3.844 -0.105 1.00 0.00 N ATOM 283 CA PRO A 18 5.425 -4.042 -0.041 1.00 0.00 C ATOM 284 C PRO A 18 6.088 -3.189 1.036 1.00 0.00 C ATOM 285 O PRO A 18 5.674 -2.055 1.289 1.00 0.00 O ATOM 286 CB PRO A 18 5.908 -3.613 -1.426 1.00 0.00 C ATOM 287 CG PRO A 18 4.843 -2.704 -1.935 1.00 0.00 C ATOM 288 CD PRO A 18 3.555 -3.245 -1.384 1.00 0.00 C ATOM 0 HA PRO A 18 5.677 -5.071 0.216 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.870 -3.103 -1.369 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.041 -4.473 -2.082 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.011 -1.679 -1.604 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.828 -2.689 -3.025 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.815 -2.458 -1.240 1.00 0.00 H new ATOM 0 HD3 PRO A 18 3.109 -3.984 -2.050 1.00 0.00 H new ATOM 296 N GLY A 19 7.112 -3.747 1.673 1.00 0.00 N ATOM 297 CA GLY A 19 7.811 -3.034 2.726 1.00 0.00 C ATOM 298 C GLY A 19 6.878 -2.678 3.857 1.00 0.00 C ATOM 299 O GLY A 19 6.189 -3.546 4.392 1.00 0.00 O ATOM 0 H GLY A 19 7.471 -4.682 1.478 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.628 -3.649 3.105 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.257 -2.126 2.320 1.00 0.00 H new ATOM 303 N GLU A 20 6.823 -1.403 4.202 1.00 0.00 N ATOM 304 CA GLU A 20 5.933 -0.947 5.252 1.00 0.00 C ATOM 305 C GLU A 20 4.835 -0.069 4.662 1.00 0.00 C ATOM 306 O GLU A 20 4.267 0.779 5.349 1.00 0.00 O ATOM 307 CB GLU A 20 6.698 -0.197 6.347 1.00 0.00 C ATOM 308 CG GLU A 20 7.612 0.900 5.836 1.00 0.00 C ATOM 309 CD GLU A 20 8.069 1.823 6.947 1.00 0.00 C ATOM 310 OE1 GLU A 20 7.618 1.639 8.099 1.00 0.00 O ATOM 311 OE2 GLU A 20 8.855 2.747 6.666 1.00 0.00 O ATOM 0 H GLU A 20 7.383 -0.668 3.771 1.00 0.00 H new ATOM 0 HA GLU A 20 5.475 -1.822 5.714 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.980 0.240 7.041 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.293 -0.914 6.913 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.482 0.452 5.356 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.091 1.480 5.074 1.00 0.00 H new ATOM 318 N CYS A 21 4.524 -0.294 3.389 1.00 0.00 N ATOM 319 CA CYS A 21 3.474 0.462 2.715 1.00 0.00 C ATOM 320 C CYS A 21 2.133 0.184 3.378 1.00 0.00 C ATOM 321 O CYS A 21 1.906 -0.909 3.900 1.00 0.00 O ATOM 322 CB CYS A 21 3.421 0.113 1.229 1.00 0.00 C ATOM 323 SG CYS A 21 4.765 0.841 0.241 1.00 0.00 S ATOM 0 H CYS A 21 4.983 -0.992 2.804 1.00 0.00 H new ATOM 0 HA CYS A 21 3.699 1.525 2.801 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.452 -0.971 1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.466 0.446 0.823 1.00 0.00 H new ATOM 328 N ILE A 22 1.254 1.170 3.378 1.00 0.00 N ATOM 329 CA ILE A 22 -0.042 1.011 4.012 1.00 0.00 C ATOM 330 C ILE A 22 -1.166 1.005 2.996 1.00 0.00 C ATOM 331 O ILE A 22 -1.044 1.563 1.900 1.00 0.00 O ATOM 332 CB ILE A 22 -0.307 2.116 5.059 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.539 3.476 4.394 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.861 2.190 6.024 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.898 4.580 5.367 1.00 0.00 C ATOM 0 H ILE A 22 1.412 2.082 2.950 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.018 0.046 4.517 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.215 1.861 5.606 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.361 3.762 3.850 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.338 3.379 3.659 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.674 2.970 6.763 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.977 1.231 6.530 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.773 2.422 5.474 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.047 5.512 4.821 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.816 4.317 5.893 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.090 4.707 6.088 1.00 0.00 H new ATOM 347 N CYS A 23 -2.269 0.386 3.370 1.00 0.00 N ATOM 348 CA CYS A 23 -3.429 0.327 2.509 1.00 0.00 C ATOM 349 C CYS A 23 -4.192 1.638 2.648 1.00 0.00 C ATOM 350 O CYS A 23 -4.949 1.830 3.600 1.00 0.00 O ATOM 351 CB CYS A 23 -4.309 -0.864 2.895 1.00 0.00 C ATOM 352 SG CYS A 23 -5.522 -1.349 1.621 1.00 0.00 S ATOM 0 H CYS A 23 -2.384 -0.084 4.268 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.126 0.191 1.471 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.668 -1.718 3.113 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.843 -0.623 3.814 1.00 0.00 H new ATOM 357 N LYS A 24 -3.967 2.560 1.722 1.00 0.00 N ATOM 358 CA LYS A 24 -4.623 3.857 1.792 1.00 0.00 C ATOM 359 C LYS A 24 -6.054 3.773 1.268 1.00 0.00 C ATOM 360 O LYS A 24 -6.389 2.853 0.528 1.00 0.00 O ATOM 361 CB LYS A 24 -3.797 4.920 1.051 1.00 0.00 C ATOM 362 CG LYS A 24 -3.694 4.712 -0.450 1.00 0.00 C ATOM 363 CD LYS A 24 -2.393 5.275 -1.023 1.00 0.00 C ATOM 364 CE LYS A 24 -2.216 6.767 -0.749 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.594 7.038 0.580 1.00 0.00 N ATOM 0 H LYS A 24 -3.344 2.437 0.924 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.684 4.161 2.837 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.238 5.899 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.791 4.937 1.471 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.756 3.647 -0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.542 5.190 -0.940 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.550 4.731 -0.598 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.373 5.104 -2.099 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.597 7.205 -1.532 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.187 7.259 -0.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.074 7.938 0.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.337 7.098 1.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.937 6.268 0.819 1.00 0.00 H new ATOM 379 N GLY A 25 -6.893 4.732 1.684 1.00 0.00 N ATOM 380 CA GLY A 25 -8.306 4.769 1.287 1.00 0.00 C ATOM 381 C GLY A 25 -8.536 4.562 -0.203 1.00 0.00 C ATOM 382 O GLY A 25 -9.578 4.057 -0.611 1.00 0.00 O ATOM 0 H GLY A 25 -6.614 5.496 2.299 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.848 4.000 1.838 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.730 5.730 1.580 1.00 0.00 H new ATOM 386 N ASN A 26 -7.548 4.941 -1.001 1.00 0.00 N ATOM 387 CA ASN A 26 -7.596 4.792 -2.457 1.00 0.00 C ATOM 388 C ASN A 26 -7.695 3.308 -2.856 1.00 0.00 C ATOM 389 O ASN A 26 -8.022 2.970 -3.991 1.00 0.00 O ATOM 390 CB ASN A 26 -6.341 5.454 -3.052 1.00 0.00 C ATOM 391 CG ASN A 26 -6.033 5.045 -4.480 1.00 0.00 C ATOM 392 OD1 ASN A 26 -6.846 5.205 -5.385 1.00 0.00 O ATOM 393 ND2 ASN A 26 -4.824 4.544 -4.685 1.00 0.00 N ATOM 0 H ASN A 26 -6.684 5.363 -0.660 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.486 5.282 -2.852 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.464 6.536 -3.016 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.484 5.210 -2.424 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.537 4.274 -5.626 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.180 4.429 -3.902 1.00 0.00 H new ATOM 400 N GLY A 27 -7.417 2.428 -1.901 1.00 0.00 N ATOM 401 CA GLY A 27 -7.483 1.002 -2.149 1.00 0.00 C ATOM 402 C GLY A 27 -6.186 0.477 -2.718 1.00 0.00 C ATOM 403 O GLY A 27 -6.101 -0.679 -3.156 1.00 0.00 O ATOM 0 H GLY A 27 -7.145 2.681 -0.951 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.711 0.480 -1.219 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.297 0.790 -2.842 1.00 0.00 H new ATOM 407 N TYR A 28 -5.174 1.326 -2.695 1.00 0.00 N ATOM 408 CA TYR A 28 -3.858 0.974 -3.192 1.00 0.00 C ATOM 409 C TYR A 28 -2.822 1.158 -2.101 1.00 0.00 C ATOM 410 O TYR A 28 -3.084 1.777 -1.060 1.00 0.00 O ATOM 411 CB TYR A 28 -3.465 1.808 -4.419 1.00 0.00 C ATOM 412 CG TYR A 28 -4.118 1.374 -5.716 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.469 1.066 -5.778 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.371 1.264 -6.882 1.00 0.00 C ATOM 415 CE1 TYR A 28 -6.056 0.659 -6.957 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.951 0.860 -8.064 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.294 0.555 -8.098 1.00 0.00 C ATOM 418 OH TYR A 28 -5.876 0.149 -9.275 1.00 0.00 O ATOM 0 H TYR A 28 -5.242 2.277 -2.332 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.895 -0.072 -3.495 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.722 2.850 -4.230 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.383 1.763 -4.540 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.072 1.147 -4.886 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.317 1.499 -6.861 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.109 0.423 -6.985 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.355 0.783 -8.961 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.200 0.130 -9.984 1.00 0.00 H new ATOM 428 N CYS A 29 -1.656 0.616 -2.354 1.00 0.00 N ATOM 429 CA CYS A 29 -0.552 0.696 -1.414 1.00 0.00 C ATOM 430 C CYS A 29 0.120 2.057 -1.478 1.00 0.00 C ATOM 431 O CYS A 29 0.512 2.520 -2.549 1.00 0.00 O ATOM 432 CB CYS A 29 0.456 -0.414 -1.706 1.00 0.00 C ATOM 433 SG CYS A 29 -0.178 -2.078 -1.334 1.00 0.00 S ATOM 0 H CYS A 29 -1.440 0.108 -3.212 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.944 0.565 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.742 -0.368 -2.757 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.359 -0.238 -1.122 1.00 0.00 H new ATOM 438 N GLY A 30 0.240 2.689 -0.324 1.00 0.00 N ATOM 439 CA GLY A 30 0.859 3.988 -0.243 1.00 0.00 C ATOM 440 C GLY A 30 0.868 4.494 1.177 1.00 0.00 C ATOM 441 O GLY A 30 1.411 3.790 2.051 1.00 0.00 O ATOM 442 OXT GLY A 30 0.296 5.578 1.423 1.00 0.00 O ATOM 0 H GLY A 30 -0.086 2.318 0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.880 3.932 -0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.322 4.691 -0.880 1.00 0.00 H new TER 446 GLY A 30