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 167:sc= -1.05 (180deg=-1.63) 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 -0.300 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 2.779 1.00 0.00 C ATOM 31 C SER A 3 2.678 -4.293 3.153 1.00 0.00 C ATOM 32 O SER A 3 2.465 -4.881 4.213 1.00 0.00 O ATOM 33 CB SER A 3 4.725 -3.060 3.926 1.00 0.00 C ATOM 34 OG SER A 3 5.959 -3.629 4.355 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 4.708 -4.738 2.605 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.892 -2.031 3.606 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.031 -3.024 4.766 1.00 0.00 H new ATOM 0 HG SER A 3 6.330 -3.093 5.087 1.00 0.00 H new ATOM 40 N LYS A 4 1.745 -3.990 2.263 1.00 0.00 N ATOM 41 CA LYS A 4 0.354 -4.345 2.486 1.00 0.00 C ATOM 42 C LYS A 4 0.172 -5.847 2.255 1.00 0.00 C ATOM 43 O LYS A 4 -0.756 -6.453 2.788 1.00 0.00 O ATOM 44 CB LYS A 4 -0.566 -3.475 1.627 1.00 0.00 C ATOM 45 CG LYS A 4 -2.026 -3.631 2.056 1.00 0.00 C ATOM 46 CD LYS A 4 -2.868 -4.235 0.930 1.00 0.00 C ATOM 47 CE LYS A 4 -3.992 -5.106 1.493 1.00 0.00 C ATOM 48 NZ LYS A 4 -5.308 -4.627 1.015 1.00 0.00 N ATOM 0 H LYS A 4 1.925 -3.502 1.385 1.00 0.00 H new ATOM 0 HA LYS A 4 0.071 -4.144 3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.268 -2.430 1.712 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.460 -3.752 0.578 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.083 -4.268 2.939 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.432 -2.659 2.337 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.292 -3.437 0.320 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.233 -4.833 0.276 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.844 -6.142 1.190 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.965 -5.086 2.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.060 -5.229 1.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.454 -3.645 1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.336 -4.669 -0.024 1.00 0.00 H new ATOM 61 N ASP A 5 1.074 -6.404 1.460 1.00 0.00 N ATOM 62 CA ASP A 5 1.025 -7.823 1.152 1.00 0.00 C ATOM 63 C ASP A 5 1.420 -8.624 2.394 1.00 0.00 C ATOM 64 O ASP A 5 1.003 -9.770 2.556 1.00 0.00 O ATOM 65 CB ASP A 5 2.003 -8.177 0.030 1.00 0.00 C ATOM 66 CG ASP A 5 1.364 -8.380 -1.346 1.00 0.00 C ATOM 67 OD1 ASP A 5 0.283 -7.844 -1.633 1.00 0.00 O ATOM 68 OD2 ASP A 5 2.031 -9.134 -2.151 1.00 0.00 O ATOM 0 H ASP A 5 1.843 -5.898 1.020 1.00 0.00 H new ATOM 0 HA ASP A 5 0.010 -8.065 0.835 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.748 -7.385 -0.045 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.534 -9.088 0.305 1.00 0.00 H new ATOM 74 N ALA A 6 2.219 -7.990 3.238 1.00 0.00 N ATOM 75 CA ALA A 6 2.675 -8.629 4.461 1.00 0.00 C ATOM 76 C ALA A 6 1.467 -8.959 5.340 1.00 0.00 C ATOM 77 O ALA A 6 1.490 -9.931 6.094 1.00 0.00 O ATOM 78 CB ALA A 6 3.680 -7.718 5.169 1.00 0.00 C ATOM 0 H ALA A 6 2.563 -7.040 3.100 1.00 0.00 H new ATOM 0 HA ALA A 6 3.185 -9.566 4.237 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.022 -8.197 6.086 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.532 -7.538 4.514 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.202 -6.769 5.412 1.00 0.00 H new ATOM 84 N PHE A 7 0.440 -8.131 5.214 1.00 0.00 N ATOM 85 CA PHE A 7 -0.775 -8.323 5.988 1.00 0.00 C ATOM 86 C PHE A 7 -1.596 -9.491 5.437 1.00 0.00 C ATOM 87 O PHE A 7 -2.436 -10.050 6.141 1.00 0.00 O ATOM 88 CB PHE A 7 -1.592 -7.036 5.863 1.00 0.00 C ATOM 89 CG PHE A 7 -2.030 -6.444 7.204 1.00 0.00 C ATOM 90 CD1 PHE A 7 -1.113 -5.860 8.021 1.00 0.00 C ATOM 91 CD2 PHE A 7 -3.336 -6.503 7.579 1.00 0.00 C ATOM 92 CE1 PHE A 7 -1.520 -5.310 9.266 1.00 0.00 C ATOM 93 CE2 PHE A 7 -3.742 -5.954 8.824 1.00 0.00 C ATOM 94 CZ PHE A 7 -2.826 -5.369 9.641 1.00 0.00 C ATOM 0 H PHE A 7 0.424 -7.326 4.588 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.525 -8.547 7.025 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.002 -6.294 5.325 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.477 -7.237 5.260 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.076 -5.814 7.723 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.064 -6.967 6.930 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.792 -4.845 9.915 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.779 -6.001 9.122 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.135 -4.951 10.588 1.00 0.00 H new ATOM 104 N ILE A 8 -1.326 -9.825 4.184 1.00 0.00 N ATOM 105 CA ILE A 8 -2.029 -10.915 3.531 1.00 0.00 C ATOM 106 C ILE A 8 -1.490 -12.249 4.053 1.00 0.00 C ATOM 107 O ILE A 8 -2.185 -13.263 4.010 1.00 0.00 O ATOM 108 CB ILE A 8 -1.948 -10.772 2.010 1.00 0.00 C ATOM 109 CG1 ILE A 8 -2.697 -9.525 1.536 1.00 0.00 C ATOM 110 CG2 ILE A 8 -2.445 -12.039 1.312 1.00 0.00 C ATOM 111 CD1 ILE A 8 -2.108 -8.997 0.226 1.00 0.00 C ATOM 0 H ILE A 8 -0.629 -9.359 3.603 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.091 -10.882 3.774 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.901 -10.643 1.735 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.752 -9.761 1.396 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.643 -8.751 2.301 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.377 -11.910 0.232 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.831 -12.887 1.616 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.482 -12.225 1.590 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.658 -8.110 -0.089 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.060 -8.739 0.376 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.186 -9.765 -0.544 1.00 0.00 H new ATOM 123 N GLY A 9 -0.256 -12.204 4.534 1.00 0.00 N ATOM 124 CA GLY A 9 0.384 -13.397 5.063 1.00 0.00 C ATOM 125 C GLY A 9 -0.307 -13.867 6.345 1.00 0.00 C ATOM 126 O GLY A 9 -0.545 -15.060 6.524 1.00 0.00 O ATOM 0 H GLY A 9 0.317 -11.361 4.569 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.354 -14.191 4.317 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.435 -13.191 5.267 1.00 0.00 H new ATOM 130 N LEU A 10 -0.610 -12.904 7.203 1.00 0.00 N ATOM 131 CA LEU A 10 -1.269 -13.205 8.463 1.00 0.00 C ATOM 132 C LEU A 10 -2.744 -13.517 8.200 1.00 0.00 C ATOM 133 O LEU A 10 -3.296 -14.453 8.777 1.00 0.00 O ATOM 134 CB LEU A 10 -1.050 -12.071 9.466 1.00 0.00 C ATOM 135 CG LEU A 10 -2.170 -11.851 10.485 1.00 0.00 C ATOM 136 CD1 LEU A 10 -1.629 -11.210 11.764 1.00 0.00 C ATOM 137 CD2 LEU A 10 -3.314 -11.038 9.876 1.00 0.00 C ATOM 0 H LEU A 10 -0.412 -11.915 7.051 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.831 -14.093 8.920 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.125 -12.266 10.009 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.904 -11.145 8.911 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.578 -12.824 10.760 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.445 -11.064 12.471 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.876 -11.862 12.207 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.179 -10.246 11.526 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.097 -10.896 10.621 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.939 -10.066 9.554 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.723 -11.571 9.018 1.00 0.00 H new ATOM 149 N MET A 11 -3.339 -12.715 7.330 1.00 0.00 N ATOM 150 CA MET A 11 -4.739 -12.895 6.984 1.00 0.00 C ATOM 151 C MET A 11 -4.900 -13.923 5.863 1.00 0.00 C ATOM 152 O MET A 11 -3.980 -14.691 5.584 1.00 0.00 O ATOM 153 CB MET A 11 -5.330 -11.556 6.537 1.00 0.00 C ATOM 154 CG MET A 11 -6.379 -11.059 7.534 1.00 0.00 C ATOM 155 SD MET A 11 -5.748 -9.653 8.434 1.00 0.00 S ATOM 156 CE MET A 11 -6.421 -9.993 10.052 1.00 0.00 C ATOM 0 H MET A 11 -2.878 -11.939 6.854 1.00 0.00 H new ATOM 0 HA MET A 11 -5.267 -13.261 7.865 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.534 -10.817 6.442 1.00 0.00 H new ATOM 0 HB3 MET A 11 -5.783 -11.665 5.552 1.00 0.00 H new ATOM 0 HG2 MET A 11 -7.292 -10.783 7.007 1.00 0.00 H new ATOM 0 HG3 MET A 11 -6.640 -11.858 8.228 1.00 0.00 H new ATOM 0 HE1 MET A 11 -5.942 -9.348 10.788 1.00 0.00 H new ATOM 0 HE2 MET A 11 -7.494 -9.803 10.047 1.00 0.00 H new ATOM 0 HE3 MET A 11 -6.238 -11.036 10.310 1.00 0.00 H new TER 166 MET A 11