USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 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 180:sc= 0 (180deg=0) 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 4.037 -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 -0.301 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 -1.544 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.349 -0.038 0.741 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.009 0.516 -0.886 1.00 0.00 H new ATOM 29 N SER A 3 4.069 -3.072 1.555 1.00 0.00 N ATOM 30 CA SER A 3 4.097 -3.854 2.779 1.00 0.00 C ATOM 31 C SER A 3 2.743 -4.530 3.000 1.00 0.00 C ATOM 32 O SER A 3 2.615 -5.410 3.850 1.00 0.00 O ATOM 33 CB SER A 3 4.457 -2.980 3.983 1.00 0.00 C ATOM 34 OG SER A 3 5.310 -3.659 4.900 1.00 0.00 O ATOM 0 H SER A 3 4.073 -2.062 1.694 1.00 0.00 H new ATOM 0 HA SER A 3 4.866 -4.620 2.677 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.948 -2.070 3.637 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.544 -2.675 4.495 1.00 0.00 H new ATOM 0 HG SER A 3 5.518 -3.067 5.653 1.00 0.00 H new ATOM 40 N LYS A 4 1.765 -4.094 2.220 1.00 0.00 N ATOM 41 CA LYS A 4 0.425 -4.646 2.320 1.00 0.00 C ATOM 42 C LYS A 4 0.423 -6.073 1.768 1.00 0.00 C ATOM 43 O LYS A 4 -0.416 -6.888 2.148 1.00 0.00 O ATOM 44 CB LYS A 4 -0.587 -3.722 1.638 1.00 0.00 C ATOM 45 CG LYS A 4 -2.001 -3.972 2.169 1.00 0.00 C ATOM 46 CD LYS A 4 -3.036 -3.848 1.049 1.00 0.00 C ATOM 47 CE LYS A 4 -4.009 -2.701 1.326 1.00 0.00 C ATOM 48 NZ LYS A 4 -4.204 -1.881 0.109 1.00 0.00 N ATOM 0 H LYS A 4 1.874 -3.364 1.516 1.00 0.00 H new ATOM 0 HA LYS A 4 0.115 -4.707 3.363 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.309 -2.682 1.809 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.565 -3.885 0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.057 -4.966 2.612 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.228 -3.257 2.960 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.530 -3.679 0.099 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.588 -4.783 0.954 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.967 -3.101 1.659 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.625 -2.078 2.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.867 -1.107 0.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.291 -1.484 -0.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.591 -2.475 -0.652 1.00 0.00 H new ATOM 61 N ASP A 5 1.373 -6.332 0.882 1.00 0.00 N ATOM 62 CA ASP A 5 1.492 -7.646 0.274 1.00 0.00 C ATOM 63 C ASP A 5 1.959 -8.651 1.330 1.00 0.00 C ATOM 64 O ASP A 5 1.664 -9.841 1.232 1.00 0.00 O ATOM 65 CB ASP A 5 2.521 -7.639 -0.858 1.00 0.00 C ATOM 66 CG ASP A 5 2.047 -8.273 -2.167 1.00 0.00 C ATOM 67 OD1 ASP A 5 0.843 -8.490 -2.372 1.00 0.00 O ATOM 68 OD2 ASP A 5 2.984 -8.553 -3.008 1.00 0.00 O ATOM 0 H ASP A 5 2.068 -5.654 0.570 1.00 0.00 H new ATOM 0 HA ASP A 5 0.517 -7.921 -0.127 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.814 -6.608 -1.056 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.414 -8.164 -0.520 1.00 0.00 H new ATOM 74 N ALA A 6 2.678 -8.134 2.315 1.00 0.00 N ATOM 75 CA ALA A 6 3.188 -8.971 3.388 1.00 0.00 C ATOM 76 C ALA A 6 2.015 -9.620 4.125 1.00 0.00 C ATOM 77 O ALA A 6 2.141 -10.725 4.650 1.00 0.00 O ATOM 78 CB ALA A 6 4.067 -8.131 4.317 1.00 0.00 C ATOM 0 H ALA A 6 2.920 -7.146 2.393 1.00 0.00 H new ATOM 0 HA ALA A 6 3.809 -9.772 2.987 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.450 -8.759 5.122 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.902 -7.717 3.752 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.477 -7.318 4.740 1.00 0.00 H new ATOM 84 N PHE A 7 0.899 -8.905 4.140 1.00 0.00 N ATOM 85 CA PHE A 7 -0.296 -9.397 4.803 1.00 0.00 C ATOM 86 C PHE A 7 -0.959 -10.508 3.986 1.00 0.00 C ATOM 87 O PHE A 7 -1.729 -11.303 4.522 1.00 0.00 O ATOM 88 CB PHE A 7 -1.263 -8.217 4.916 1.00 0.00 C ATOM 89 CG PHE A 7 -1.814 -7.998 6.327 1.00 0.00 C ATOM 90 CD1 PHE A 7 -0.961 -7.825 7.371 1.00 0.00 C ATOM 91 CD2 PHE A 7 -3.158 -7.975 6.536 1.00 0.00 C ATOM 92 CE1 PHE A 7 -1.472 -7.621 8.680 1.00 0.00 C ATOM 93 CE2 PHE A 7 -3.670 -7.771 7.845 1.00 0.00 C ATOM 94 CZ PHE A 7 -2.816 -7.598 8.889 1.00 0.00 C ATOM 0 H PHE A 7 0.798 -7.989 3.703 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.037 -9.806 5.780 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.753 -7.310 4.591 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.097 -8.377 4.232 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.106 -7.843 7.205 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -3.836 -8.112 5.706 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.794 -7.484 9.509 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.737 -7.753 8.011 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.205 -7.442 9.884 1.00 0.00 H new ATOM 104 N ILE A 8 -0.635 -10.527 2.701 1.00 0.00 N ATOM 105 CA ILE A 8 -1.190 -11.527 1.805 1.00 0.00 C ATOM 106 C ILE A 8 -0.494 -12.867 2.050 1.00 0.00 C ATOM 107 O ILE A 8 -1.054 -13.924 1.762 1.00 0.00 O ATOM 108 CB ILE A 8 -1.110 -11.049 0.353 1.00 0.00 C ATOM 109 CG1 ILE A 8 -2.267 -10.104 0.023 1.00 0.00 C ATOM 110 CG2 ILE A 8 -1.044 -12.234 -0.612 1.00 0.00 C ATOM 111 CD1 ILE A 8 -1.955 -8.676 0.477 1.00 0.00 C ATOM 0 H ILE A 8 0.004 -9.866 2.260 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.250 -11.676 2.010 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.187 -10.483 0.230 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.456 -10.115 -1.051 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.177 -10.454 0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.988 -11.866 -1.637 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.160 -12.833 -0.393 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.937 -12.848 -0.495 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.793 -8.025 0.231 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.791 -8.664 1.555 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.058 -8.321 -0.030 1.00 0.00 H new ATOM 123 N GLY A 9 0.718 -12.781 2.579 1.00 0.00 N ATOM 124 CA GLY A 9 1.496 -13.974 2.866 1.00 0.00 C ATOM 125 C GLY A 9 0.952 -14.700 4.097 1.00 0.00 C ATOM 126 O GLY A 9 0.955 -15.929 4.149 1.00 0.00 O ATOM 0 H GLY A 9 1.180 -11.903 2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.474 -14.643 2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.538 -13.702 3.031 1.00 0.00 H new ATOM 130 N LEU A 10 0.497 -13.910 5.058 1.00 0.00 N ATOM 131 CA LEU A 10 -0.049 -14.463 6.286 1.00 0.00 C ATOM 132 C LEU A 10 -1.444 -15.029 6.009 1.00 0.00 C ATOM 133 O LEU A 10 -1.785 -16.109 6.487 1.00 0.00 O ATOM 134 CB LEU A 10 -0.020 -13.418 7.403 1.00 0.00 C ATOM 135 CG LEU A 10 -1.128 -13.528 8.453 1.00 0.00 C ATOM 136 CD1 LEU A 10 -0.680 -12.928 9.787 1.00 0.00 C ATOM 137 CD2 LEU A 10 -2.427 -12.898 7.948 1.00 0.00 C ATOM 0 H LEU A 10 0.495 -12.891 5.011 1.00 0.00 H new ATOM 0 HA LEU A 10 0.567 -15.290 6.639 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.942 -13.484 7.911 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.074 -12.428 6.949 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.330 -14.585 8.627 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.486 -13.019 10.516 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.199 -13.462 10.149 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.434 -11.875 9.648 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.198 -12.990 8.713 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.258 -11.844 7.728 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.752 -13.411 7.043 1.00 0.00 H new ATOM 149 N MET A 11 -2.212 -14.273 5.238 1.00 0.00 N ATOM 150 CA MET A 11 -3.561 -14.685 4.892 1.00 0.00 C ATOM 151 C MET A 11 -3.542 -15.785 3.829 1.00 0.00 C ATOM 152 O MET A 11 -4.479 -15.908 3.041 1.00 0.00 O ATOM 153 CB MET A 11 -4.345 -13.481 4.367 1.00 0.00 C ATOM 154 CG MET A 11 -5.844 -13.647 4.624 1.00 0.00 C ATOM 155 SD MET A 11 -6.670 -14.143 3.122 1.00 0.00 S ATOM 156 CE MET A 11 -7.677 -15.477 3.748 1.00 0.00 C ATOM 0 H MET A 11 -1.925 -13.377 4.843 1.00 0.00 H new ATOM 0 HA MET A 11 -4.041 -15.079 5.788 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.988 -12.572 4.851 1.00 0.00 H new ATOM 0 HB3 MET A 11 -4.167 -13.365 3.298 1.00 0.00 H new ATOM 0 HG2 MET A 11 -6.007 -14.393 5.402 1.00 0.00 H new ATOM 0 HG3 MET A 11 -6.265 -12.710 4.988 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.263 -15.903 2.934 1.00 0.00 H new ATOM 0 HE2 MET A 11 -7.035 -16.247 4.176 1.00 0.00 H new ATOM 0 HE3 MET A 11 -8.348 -15.096 4.517 1.00 0.00 H new TER 166 MET A 11