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 4.038 -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 4.068 -3.072 1.555 1.00 0.00 N ATOM 30 CA SER A 3 4.096 -3.854 2.779 1.00 0.00 C ATOM 31 C SER A 3 2.719 -4.468 3.041 1.00 0.00 C ATOM 32 O SER A 3 2.601 -5.445 3.778 1.00 0.00 O ATOM 33 CB SER A 3 4.530 -2.997 3.970 1.00 0.00 C ATOM 34 OG SER A 3 5.445 -3.686 4.818 1.00 0.00 O ATOM 0 H SER A 3 4.071 -2.061 1.694 1.00 0.00 H new ATOM 0 HA SER A 3 4.826 -4.654 2.656 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.993 -2.079 3.607 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.652 -2.705 4.546 1.00 0.00 H new ATOM 0 HG SER A 3 5.699 -3.105 5.565 1.00 0.00 H new ATOM 40 N LYS A 4 1.712 -3.868 2.423 1.00 0.00 N ATOM 41 CA LYS A 4 0.348 -4.343 2.579 1.00 0.00 C ATOM 42 C LYS A 4 0.257 -5.789 2.089 1.00 0.00 C ATOM 43 O LYS A 4 -0.629 -6.534 2.504 1.00 0.00 O ATOM 44 CB LYS A 4 -0.632 -3.395 1.885 1.00 0.00 C ATOM 45 CG LYS A 4 -2.072 -3.888 2.038 1.00 0.00 C ATOM 46 CD LYS A 4 -2.729 -4.096 0.671 1.00 0.00 C ATOM 47 CE LYS A 4 -4.247 -4.223 0.806 1.00 0.00 C ATOM 48 NZ LYS A 4 -4.862 -4.519 -0.507 1.00 0.00 N ATOM 0 H LYS A 4 1.814 -3.057 1.813 1.00 0.00 H new ATOM 0 HA LYS A 4 0.063 -4.344 3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.539 -2.395 2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.381 -3.317 0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.082 -4.824 2.597 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.648 -3.165 2.616 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.487 -3.259 0.016 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.326 -4.994 0.203 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.490 -5.015 1.515 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.661 -3.298 1.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.893 -4.602 -0.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.646 -3.750 -1.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.480 -5.413 -0.875 1.00 0.00 H new ATOM 61 N ASP A 5 1.186 -6.143 1.213 1.00 0.00 N ATOM 62 CA ASP A 5 1.222 -7.487 0.662 1.00 0.00 C ATOM 63 C ASP A 5 1.671 -8.467 1.748 1.00 0.00 C ATOM 64 O ASP A 5 1.321 -9.646 1.709 1.00 0.00 O ATOM 65 CB ASP A 5 2.214 -7.581 -0.499 1.00 0.00 C ATOM 66 CG ASP A 5 1.654 -8.203 -1.779 1.00 0.00 C ATOM 67 OD1 ASP A 5 0.815 -7.602 -2.468 1.00 0.00 O ATOM 68 OD2 ASP A 5 2.119 -9.372 -2.066 1.00 0.00 O ATOM 0 H ASP A 5 1.920 -5.522 0.871 1.00 0.00 H new ATOM 0 HA ASP A 5 0.222 -7.730 0.302 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.577 -6.579 -0.729 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.075 -8.166 -0.175 1.00 0.00 H new ATOM 74 N ALA A 6 2.440 -7.943 2.692 1.00 0.00 N ATOM 75 CA ALA A 6 2.941 -8.757 3.786 1.00 0.00 C ATOM 76 C ALA A 6 1.760 -9.309 4.588 1.00 0.00 C ATOM 77 O ALA A 6 1.847 -10.394 5.160 1.00 0.00 O ATOM 78 CB ALA A 6 3.892 -7.925 4.647 1.00 0.00 C ATOM 0 H ALA A 6 2.728 -6.965 2.721 1.00 0.00 H new ATOM 0 HA ALA A 6 3.506 -9.607 3.404 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.268 -8.536 5.468 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.728 -7.581 4.038 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.359 -7.064 5.050 1.00 0.00 H new ATOM 84 N PHE A 7 0.684 -8.535 4.604 1.00 0.00 N ATOM 85 CA PHE A 7 -0.512 -8.933 5.326 1.00 0.00 C ATOM 86 C PHE A 7 -1.264 -10.035 4.577 1.00 0.00 C ATOM 87 O PHE A 7 -2.064 -10.758 5.168 1.00 0.00 O ATOM 88 CB PHE A 7 -1.408 -7.696 5.423 1.00 0.00 C ATOM 89 CG PHE A 7 -1.874 -7.376 6.845 1.00 0.00 C ATOM 90 CD1 PHE A 7 -2.666 -8.256 7.515 1.00 0.00 C ATOM 91 CD2 PHE A 7 -1.497 -6.212 7.438 1.00 0.00 C ATOM 92 CE1 PHE A 7 -3.099 -7.958 8.834 1.00 0.00 C ATOM 93 CE2 PHE A 7 -1.931 -5.914 8.757 1.00 0.00 C ATOM 94 CZ PHE A 7 -2.722 -6.794 9.428 1.00 0.00 C ATOM 0 H PHE A 7 0.616 -7.635 4.129 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.242 -9.318 6.309 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.868 -6.836 5.027 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.283 -7.843 4.789 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.965 -9.181 7.044 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.868 -5.514 6.906 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.728 -8.656 9.366 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.633 -4.989 9.227 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.050 -6.569 10.432 1.00 0.00 H new ATOM 104 N ILE A 8 -0.981 -10.127 3.286 1.00 0.00 N ATOM 105 CA ILE A 8 -1.621 -11.129 2.449 1.00 0.00 C ATOM 106 C ILE A 8 -0.998 -12.497 2.733 1.00 0.00 C ATOM 107 O ILE A 8 -1.630 -13.529 2.510 1.00 0.00 O ATOM 108 CB ILE A 8 -1.557 -10.717 0.977 1.00 0.00 C ATOM 109 CG1 ILE A 8 -2.486 -9.534 0.698 1.00 0.00 C ATOM 110 CG2 ILE A 8 -1.853 -11.907 0.062 1.00 0.00 C ATOM 111 CD1 ILE A 8 -1.955 -8.680 -0.455 1.00 0.00 C ATOM 0 H ILE A 8 -0.318 -9.525 2.799 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.682 -11.206 2.689 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.542 -10.387 0.758 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.484 -9.900 0.455 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.581 -8.922 1.595 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.801 -11.587 -0.979 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.118 -12.693 0.237 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.851 -12.290 0.275 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.634 -7.846 -0.633 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.968 -8.296 -0.199 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.885 -9.289 -1.356 1.00 0.00 H new ATOM 123 N GLY A 9 0.233 -12.462 3.220 1.00 0.00 N ATOM 124 CA GLY A 9 0.948 -13.687 3.536 1.00 0.00 C ATOM 125 C GLY A 9 0.340 -14.377 4.759 1.00 0.00 C ATOM 126 O GLY A 9 0.170 -15.595 4.768 1.00 0.00 O ATOM 0 H GLY A 9 0.754 -11.605 3.404 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.917 -14.362 2.680 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.997 -13.461 3.726 1.00 0.00 H new ATOM 130 N LEU A 10 0.028 -13.568 5.761 1.00 0.00 N ATOM 131 CA LEU A 10 -0.558 -14.085 6.986 1.00 0.00 C ATOM 132 C LEU A 10 -2.025 -14.438 6.735 1.00 0.00 C ATOM 133 O LEU A 10 -2.504 -15.477 7.186 1.00 0.00 O ATOM 134 CB LEU A 10 -0.351 -13.099 8.137 1.00 0.00 C ATOM 135 CG LEU A 10 -1.433 -13.093 9.218 1.00 0.00 C ATOM 136 CD1 LEU A 10 -0.869 -12.613 10.557 1.00 0.00 C ATOM 137 CD2 LEU A 10 -2.643 -12.266 8.777 1.00 0.00 C ATOM 0 H LEU A 10 0.170 -12.558 5.749 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.056 -15.004 7.290 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.606 -13.319 8.610 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.277 -12.095 7.720 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.777 -14.117 9.362 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.659 -12.618 11.308 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.065 -13.278 10.872 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.481 -11.601 10.446 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.398 -12.278 9.563 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.332 -11.239 8.588 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.062 -12.692 7.865 1.00 0.00 H new ATOM 149 N MET A 11 -2.699 -13.552 6.016 1.00 0.00 N ATOM 150 CA MET A 11 -4.102 -13.756 5.699 1.00 0.00 C ATOM 151 C MET A 11 -4.271 -14.835 4.627 1.00 0.00 C ATOM 152 O MET A 11 -5.216 -14.790 3.841 1.00 0.00 O ATOM 153 CB MET A 11 -4.711 -12.443 5.203 1.00 0.00 C ATOM 154 CG MET A 11 -6.162 -12.301 5.667 1.00 0.00 C ATOM 155 SD MET A 11 -7.272 -12.713 4.332 1.00 0.00 S ATOM 156 CE MET A 11 -8.541 -13.581 5.240 1.00 0.00 C ATOM 0 H MET A 11 -2.299 -12.691 5.644 1.00 0.00 H new ATOM 0 HA MET A 11 -4.615 -14.085 6.603 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.123 -11.603 5.573 1.00 0.00 H new ATOM 0 HB3 MET A 11 -4.668 -12.407 4.114 1.00 0.00 H new ATOM 0 HG2 MET A 11 -6.346 -12.956 6.519 1.00 0.00 H new ATOM 0 HG3 MET A 11 -6.347 -11.281 6.003 1.00 0.00 H new ATOM 0 HE1 MET A 11 -9.320 -13.911 4.552 1.00 0.00 H new ATOM 0 HE2 MET A 11 -8.105 -14.448 5.737 1.00 0.00 H new ATOM 0 HE3 MET A 11 -8.974 -12.915 5.986 1.00 0.00 H new TER 166 MET A 11