USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 MET CE :methyl -147:sc= -0.411 (180deg=-1.66!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.000 0.000 0.000 1.00 0.00 N HETATM 2 CA PCA A 1 1.451 0.000 0.000 1.00 0.00 C HETATM 3 CB PCA A 1 1.847 0.439 1.422 1.00 0.00 C HETATM 4 CG PCA A 1 0.594 0.142 2.257 1.00 0.00 C HETATM 5 CD PCA A 1 -0.515 0.073 1.224 1.00 0.00 C HETATM 6 OE PCA A 1 -1.708 0.172 1.501 1.00 0.00 O HETATM 7 C PCA A 1 2.010 -1.383 -0.350 1.00 0.00 C HETATM 8 O PCA A 1 1.242 -2.331 -0.508 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.347 0.950 0.241 1.00 0.00 H new HETATM 0 HA PCA A 1 1.862 0.671 -0.755 1.00 0.00 H new HETATM 0 HB2 PCA A 1 2.712 -0.116 1.786 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.109 1.496 1.456 1.00 0.00 H new HETATM 0 HG2 PCA A 1 0.690 -0.795 2.805 1.00 0.00 H new HETATM 0 HG3 PCA A 1 0.408 0.924 2.993 1.00 0.00 H new ATOM 15 N PRO A 2 3.362 -1.457 -0.480 1.00 0.00 N ATOM 16 CA PRO A 2 4.013 -2.709 -0.827 1.00 0.00 C ATOM 17 C PRO A 2 4.041 -3.663 0.369 1.00 0.00 C ATOM 18 O PRO A 2 4.039 -4.880 0.197 1.00 0.00 O ATOM 19 CB PRO A 2 5.401 -2.312 -1.303 1.00 0.00 C ATOM 20 CG PRO A 2 5.639 -0.909 -0.769 1.00 0.00 C ATOM 21 CD PRO A 2 4.303 -0.355 -0.300 1.00 0.00 C ATOM 0 HA PRO A 2 3.482 -3.258 -1.605 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.155 -3.005 -0.930 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.461 -2.331 -2.391 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.353 -0.930 0.054 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.065 -0.273 -1.545 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.349 -0.040 0.742 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.009 0.517 -0.884 1.00 0.00 H new ATOM 29 N SER A 3 4.067 -3.072 1.555 1.00 0.00 N ATOM 30 CA SER A 3 4.095 -3.854 2.780 1.00 0.00 C ATOM 31 C SER A 3 2.726 -4.491 3.026 1.00 0.00 C ATOM 32 O SER A 3 2.610 -5.447 3.791 1.00 0.00 O ATOM 33 CB SER A 3 4.501 -2.991 3.975 1.00 0.00 C ATOM 34 OG SER A 3 5.912 -2.800 4.041 1.00 0.00 O ATOM 0 H SER A 3 4.069 -2.061 1.694 1.00 0.00 H new ATOM 0 HA SER A 3 4.840 -4.642 2.666 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.007 -2.022 3.907 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.155 -3.461 4.896 1.00 0.00 H new ATOM 0 HG SER A 3 6.131 -2.242 4.817 1.00 0.00 H new ATOM 40 N LYS A 4 1.722 -3.935 2.363 1.00 0.00 N ATOM 41 CA LYS A 4 0.365 -4.436 2.500 1.00 0.00 C ATOM 42 C LYS A 4 0.275 -5.829 1.873 1.00 0.00 C ATOM 43 O LYS A 4 -0.597 -6.619 2.231 1.00 0.00 O ATOM 44 CB LYS A 4 -0.637 -3.435 1.922 1.00 0.00 C ATOM 45 CG LYS A 4 -2.075 -3.903 2.154 1.00 0.00 C ATOM 46 CD LYS A 4 -2.770 -3.037 3.206 1.00 0.00 C ATOM 47 CE LYS A 4 -4.279 -2.980 2.960 1.00 0.00 C ATOM 48 NZ LYS A 4 -4.981 -2.462 4.156 1.00 0.00 N ATOM 0 H LYS A 4 1.822 -3.142 1.729 1.00 0.00 H new ATOM 0 HA LYS A 4 0.102 -4.542 3.553 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.489 -2.459 2.384 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.459 -3.312 0.854 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.631 -3.860 1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.075 -4.944 2.477 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.575 -3.440 4.200 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.356 -2.029 3.184 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.490 -2.341 2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.651 -3.975 2.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.004 -2.430 3.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.795 -3.087 4.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.638 -1.504 4.372 1.00 0.00 H new ATOM 61 N ASP A 5 1.188 -6.087 0.948 1.00 0.00 N ATOM 62 CA ASP A 5 1.222 -7.370 0.268 1.00 0.00 C ATOM 63 C ASP A 5 1.703 -8.446 1.243 1.00 0.00 C ATOM 64 O ASP A 5 1.363 -9.619 1.095 1.00 0.00 O ATOM 65 CB ASP A 5 2.189 -7.339 -0.917 1.00 0.00 C ATOM 66 CG ASP A 5 1.524 -7.258 -2.293 1.00 0.00 C ATOM 67 OD1 ASP A 5 1.266 -6.162 -2.813 1.00 0.00 O ATOM 68 OD2 ASP A 5 1.265 -8.396 -2.842 1.00 0.00 O ATOM 0 H ASP A 5 1.910 -5.429 0.654 1.00 0.00 H new ATOM 0 HA ASP A 5 0.217 -7.588 -0.092 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.855 -6.484 -0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.811 -8.234 -0.883 1.00 0.00 H new ATOM 74 N ALA A 6 2.487 -8.009 2.218 1.00 0.00 N ATOM 75 CA ALA A 6 3.018 -8.921 3.217 1.00 0.00 C ATOM 76 C ALA A 6 1.859 -9.559 3.986 1.00 0.00 C ATOM 77 O ALA A 6 1.967 -10.694 4.448 1.00 0.00 O ATOM 78 CB ALA A 6 3.982 -8.167 4.135 1.00 0.00 C ATOM 0 H ALA A 6 2.767 -7.036 2.337 1.00 0.00 H new ATOM 0 HA ALA A 6 3.581 -9.725 2.743 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.380 -8.851 4.885 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.802 -7.758 3.545 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.451 -7.354 4.631 1.00 0.00 H new ATOM 84 N PHE A 7 0.778 -8.802 4.099 1.00 0.00 N ATOM 85 CA PHE A 7 -0.399 -9.280 4.804 1.00 0.00 C ATOM 86 C PHE A 7 -1.159 -10.311 3.967 1.00 0.00 C ATOM 87 O PHE A 7 -1.940 -11.096 4.502 1.00 0.00 O ATOM 88 CB PHE A 7 -1.302 -8.067 5.040 1.00 0.00 C ATOM 89 CG PHE A 7 -1.739 -7.891 6.496 1.00 0.00 C ATOM 90 CD1 PHE A 7 -2.350 -8.914 7.151 1.00 0.00 C ATOM 91 CD2 PHE A 7 -1.516 -6.711 7.135 1.00 0.00 C ATOM 92 CE1 PHE A 7 -2.756 -8.751 8.502 1.00 0.00 C ATOM 93 CE2 PHE A 7 -1.921 -6.548 8.486 1.00 0.00 C ATOM 94 CZ PHE A 7 -2.533 -7.571 9.141 1.00 0.00 C ATOM 0 H PHE A 7 0.692 -7.861 3.714 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.105 -9.757 5.739 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.777 -7.168 4.718 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.189 -8.160 4.414 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.527 -9.851 6.644 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.031 -5.898 6.615 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.242 -9.564 9.022 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.743 -5.612 8.994 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.842 -7.446 10.168 1.00 0.00 H new ATOM 104 N ILE A 8 -0.903 -10.275 2.667 1.00 0.00 N ATOM 105 CA ILE A 8 -1.553 -11.196 1.751 1.00 0.00 C ATOM 106 C ILE A 8 -0.914 -12.579 1.886 1.00 0.00 C ATOM 107 O ILE A 8 -1.543 -13.590 1.577 1.00 0.00 O ATOM 108 CB ILE A 8 -1.525 -10.642 0.325 1.00 0.00 C ATOM 109 CG1 ILE A 8 -2.506 -9.478 0.168 1.00 0.00 C ATOM 110 CG2 ILE A 8 -1.783 -11.750 -0.699 1.00 0.00 C ATOM 111 CD1 ILE A 8 -1.992 -8.462 -0.854 1.00 0.00 C ATOM 0 H ILE A 8 -0.254 -9.622 2.227 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.607 -11.306 2.005 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.527 -10.250 0.132 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.478 -9.857 -0.148 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.652 -8.989 1.131 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.758 -11.329 -1.704 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.014 -12.517 -0.607 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.762 -12.194 -0.516 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.708 -7.645 -0.947 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.031 -8.067 -0.523 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.870 -8.949 -1.822 1.00 0.00 H new ATOM 123 N GLY A 9 0.327 -12.580 2.349 1.00 0.00 N ATOM 124 CA GLY A 9 1.059 -13.822 2.529 1.00 0.00 C ATOM 125 C GLY A 9 0.478 -14.637 3.686 1.00 0.00 C ATOM 126 O GLY A 9 0.303 -15.849 3.570 1.00 0.00 O ATOM 0 H GLY A 9 0.845 -11.739 2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.020 -14.408 1.611 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.109 -13.605 2.724 1.00 0.00 H new ATOM 130 N LEU A 10 0.194 -13.939 4.776 1.00 0.00 N ATOM 131 CA LEU A 10 -0.364 -14.583 5.953 1.00 0.00 C ATOM 132 C LEU A 10 -1.838 -14.904 5.703 1.00 0.00 C ATOM 133 O LEU A 10 -2.310 -15.985 6.053 1.00 0.00 O ATOM 134 CB LEU A 10 -0.124 -13.725 7.197 1.00 0.00 C ATOM 135 CG LEU A 10 -1.180 -13.832 8.299 1.00 0.00 C ATOM 136 CD1 LEU A 10 -0.580 -13.499 9.667 1.00 0.00 C ATOM 137 CD2 LEU A 10 -2.396 -12.961 7.979 1.00 0.00 C ATOM 0 H LEU A 10 0.340 -12.934 4.869 1.00 0.00 H new ATOM 0 HA LEU A 10 0.141 -15.530 6.144 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.843 -13.996 7.620 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.055 -12.682 6.887 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.526 -14.865 8.342 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.351 -13.582 10.433 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.229 -14.195 9.889 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.189 -12.481 9.655 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.131 -13.055 8.778 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.085 -11.920 7.893 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.839 -13.286 7.038 1.00 0.00 H new ATOM 149 N MET A 11 -2.526 -13.946 5.099 1.00 0.00 N ATOM 150 CA MET A 11 -3.937 -14.114 4.797 1.00 0.00 C ATOM 151 C MET A 11 -4.135 -15.043 3.598 1.00 0.00 C ATOM 152 O MET A 11 -5.150 -15.731 3.501 1.00 0.00 O ATOM 153 CB MET A 11 -4.561 -12.750 4.496 1.00 0.00 C ATOM 154 CG MET A 11 -4.887 -11.999 5.788 1.00 0.00 C ATOM 155 SD MET A 11 -6.323 -12.719 6.567 1.00 0.00 S ATOM 156 CE MET A 11 -7.557 -12.369 5.325 1.00 0.00 C ATOM 0 H MET A 11 -2.132 -13.050 4.811 1.00 0.00 H new ATOM 0 HA MET A 11 -4.424 -14.562 5.663 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.875 -12.158 3.890 1.00 0.00 H new ATOM 0 HB3 MET A 11 -5.470 -12.883 3.909 1.00 0.00 H new ATOM 0 HG2 MET A 11 -4.035 -12.040 6.467 1.00 0.00 H new ATOM 0 HG3 MET A 11 -5.070 -10.947 5.570 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.518 -12.191 5.807 1.00 0.00 H new ATOM 0 HE2 MET A 11 -7.264 -11.483 4.761 1.00 0.00 H new ATOM 0 HE3 MET A 11 -7.643 -13.219 4.648 1.00 0.00 H new TER 166 MET A 11