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= -3.84! (180deg=-3.84!) 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 169:sc= -0.8 (180deg=-1.05) 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 3.154 -1.486 -0.791 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 1.174 -2.432 -0.124 1.00 0.00 N ATOM 16 CA PRO A 2 1.593 -3.795 -0.399 1.00 0.00 C ATOM 17 C PRO A 2 1.595 -4.076 -1.903 1.00 0.00 C ATOM 18 O PRO A 2 2.371 -4.901 -2.384 1.00 0.00 O ATOM 19 CB PRO A 2 0.614 -4.670 0.367 1.00 0.00 C ATOM 20 CG PRO A 2 -0.589 -3.788 0.662 1.00 0.00 C ATOM 21 CD PRO A 2 -0.187 -2.347 0.397 1.00 0.00 C ATOM 0 HA PRO A 2 2.617 -3.992 -0.081 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.325 -5.541 -0.221 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.061 -5.042 1.289 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.433 -4.071 0.033 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.908 -3.911 1.697 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.857 -1.875 -0.321 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -0.226 -1.751 1.309 1.00 0.00 H new ATOM 29 N SER A 3 0.717 -3.374 -2.605 1.00 0.00 N ATOM 30 CA SER A 3 0.607 -3.537 -4.044 1.00 0.00 C ATOM 31 C SER A 3 1.646 -2.664 -4.751 1.00 0.00 C ATOM 32 O SER A 3 1.649 -2.565 -5.977 1.00 0.00 O ATOM 33 CB SER A 3 -0.800 -3.187 -4.533 1.00 0.00 C ATOM 34 OG SER A 3 -1.475 -4.321 -5.071 1.00 0.00 O ATOM 0 H SER A 3 0.075 -2.691 -2.203 1.00 0.00 H new ATOM 0 HA SER A 3 0.796 -4.583 -4.284 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.380 -2.778 -3.706 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.737 -2.408 -5.293 1.00 0.00 H new ATOM 0 HG SER A 3 -2.370 -4.057 -5.371 1.00 0.00 H new ATOM 40 N LYS A 4 2.504 -2.053 -3.946 1.00 0.00 N ATOM 41 CA LYS A 4 3.546 -1.191 -4.479 1.00 0.00 C ATOM 42 C LYS A 4 4.421 -1.993 -5.445 1.00 0.00 C ATOM 43 O LYS A 4 5.062 -1.423 -6.326 1.00 0.00 O ATOM 44 CB LYS A 4 4.329 -0.532 -3.342 1.00 0.00 C ATOM 45 CG LYS A 4 5.106 0.686 -3.846 1.00 0.00 C ATOM 46 CD LYS A 4 5.854 1.371 -2.700 1.00 0.00 C ATOM 47 CE LYS A 4 7.140 2.030 -3.202 1.00 0.00 C ATOM 48 NZ LYS A 4 8.252 1.786 -2.256 1.00 0.00 N ATOM 0 H LYS A 4 2.499 -2.138 -2.930 1.00 0.00 H new ATOM 0 HA LYS A 4 3.108 -0.372 -5.050 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.643 -0.229 -2.551 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.020 -1.253 -2.905 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.815 0.377 -4.615 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.419 1.393 -4.311 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.212 2.122 -2.239 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.093 0.639 -1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.398 1.635 -4.185 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.984 3.102 -3.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.117 2.240 -2.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.010 2.184 -1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.411 0.762 -2.164 1.00 0.00 H new ATOM 61 N ASP A 5 4.419 -3.303 -5.246 1.00 0.00 N ATOM 62 CA ASP A 5 5.204 -4.189 -6.088 1.00 0.00 C ATOM 63 C ASP A 5 4.571 -4.258 -7.479 1.00 0.00 C ATOM 64 O ASP A 5 5.259 -4.508 -8.467 1.00 0.00 O ATOM 65 CB ASP A 5 5.239 -5.607 -5.514 1.00 0.00 C ATOM 66 CG ASP A 5 6.633 -6.229 -5.412 1.00 0.00 C ATOM 67 OD1 ASP A 5 7.235 -6.277 -4.329 1.00 0.00 O ATOM 68 OD2 ASP A 5 7.109 -6.684 -6.522 1.00 0.00 O ATOM 0 H ASP A 5 3.886 -3.772 -4.514 1.00 0.00 H new ATOM 0 HA ASP A 5 6.219 -3.795 -6.138 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.791 -5.592 -4.521 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.615 -6.250 -6.135 1.00 0.00 H new ATOM 74 N ALA A 6 3.265 -4.032 -7.512 1.00 0.00 N ATOM 75 CA ALA A 6 2.531 -4.065 -8.765 1.00 0.00 C ATOM 76 C ALA A 6 3.077 -2.984 -9.699 1.00 0.00 C ATOM 77 O ALA A 6 3.051 -3.141 -10.919 1.00 0.00 O ATOM 78 CB ALA A 6 1.037 -3.896 -8.486 1.00 0.00 C ATOM 0 H ALA A 6 2.697 -3.825 -6.690 1.00 0.00 H new ATOM 0 HA ALA A 6 2.662 -5.026 -9.262 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.486 -3.921 -9.426 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.693 -4.706 -7.843 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.865 -2.941 -7.990 1.00 0.00 H new ATOM 84 N PHE A 7 3.558 -1.909 -9.091 1.00 0.00 N ATOM 85 CA PHE A 7 4.109 -0.802 -9.854 1.00 0.00 C ATOM 86 C PHE A 7 5.489 -1.153 -10.412 1.00 0.00 C ATOM 87 O PHE A 7 5.953 -0.531 -11.366 1.00 0.00 O ATOM 88 CB PHE A 7 4.247 0.379 -8.890 1.00 0.00 C ATOM 89 CG PHE A 7 3.598 1.671 -9.392 1.00 0.00 C ATOM 90 CD1 PHE A 7 3.963 2.193 -10.594 1.00 0.00 C ATOM 91 CD2 PHE A 7 2.657 2.297 -8.637 1.00 0.00 C ATOM 92 CE1 PHE A 7 3.361 3.392 -11.060 1.00 0.00 C ATOM 93 CE2 PHE A 7 2.054 3.496 -9.102 1.00 0.00 C ATOM 94 CZ PHE A 7 2.419 4.018 -10.304 1.00 0.00 C ATOM 0 H PHE A 7 3.577 -1.781 -8.079 1.00 0.00 H new ATOM 0 HA PHE A 7 3.456 -0.568 -10.695 1.00 0.00 H new ATOM 0 HB2 PHE A 7 3.800 0.108 -7.933 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.306 0.564 -8.707 1.00 0.00 H new ATOM 0 HD1 PHE A 7 4.711 1.696 -11.194 1.00 0.00 H new ATOM 0 HD2 PHE A 7 2.368 1.882 -7.683 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.651 3.807 -12.014 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.306 3.993 -8.502 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.961 4.930 -10.658 1.00 0.00 H new ATOM 104 N ILE A 8 6.106 -2.149 -9.794 1.00 0.00 N ATOM 105 CA ILE A 8 7.424 -2.591 -10.217 1.00 0.00 C ATOM 106 C ILE A 8 7.294 -3.408 -11.505 1.00 0.00 C ATOM 107 O ILE A 8 8.244 -3.505 -12.280 1.00 0.00 O ATOM 108 CB ILE A 8 8.129 -3.338 -9.083 1.00 0.00 C ATOM 109 CG1 ILE A 8 8.649 -2.363 -8.025 1.00 0.00 C ATOM 110 CG2 ILE A 8 9.239 -4.239 -9.628 1.00 0.00 C ATOM 111 CD1 ILE A 8 8.566 -2.977 -6.626 1.00 0.00 C ATOM 0 H ILE A 8 5.717 -2.663 -9.003 1.00 0.00 H new ATOM 0 HA ILE A 8 8.058 -1.734 -10.445 1.00 0.00 H new ATOM 0 HB ILE A 8 7.400 -3.985 -8.594 1.00 0.00 H new ATOM 0 HG12 ILE A 8 9.682 -2.096 -8.248 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.067 -1.442 -8.057 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.724 -4.759 -8.802 1.00 0.00 H new ATOM 0 HG22 ILE A 8 8.811 -4.969 -10.314 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.974 -3.632 -10.157 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.942 -2.263 -5.893 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.529 -3.221 -6.397 1.00 0.00 H new ATOM 0 HD13 ILE A 8 9.168 -3.885 -6.591 1.00 0.00 H new ATOM 123 N GLY A 9 6.111 -3.973 -11.692 1.00 0.00 N ATOM 124 CA GLY A 9 5.845 -4.778 -12.871 1.00 0.00 C ATOM 125 C GLY A 9 5.824 -3.913 -14.133 1.00 0.00 C ATOM 126 O GLY A 9 6.358 -4.307 -15.169 1.00 0.00 O ATOM 0 H GLY A 9 5.326 -3.889 -11.047 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.608 -5.550 -12.968 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.888 -5.288 -12.759 1.00 0.00 H new ATOM 130 N LEU A 10 5.202 -2.750 -14.004 1.00 0.00 N ATOM 131 CA LEU A 10 5.105 -1.825 -15.121 1.00 0.00 C ATOM 132 C LEU A 10 6.462 -1.154 -15.340 1.00 0.00 C ATOM 133 O LEU A 10 6.904 -0.997 -16.477 1.00 0.00 O ATOM 134 CB LEU A 10 3.959 -0.837 -14.900 1.00 0.00 C ATOM 135 CG LEU A 10 4.141 0.551 -15.517 1.00 0.00 C ATOM 136 CD1 LEU A 10 2.788 1.202 -15.811 1.00 0.00 C ATOM 137 CD2 LEU A 10 5.021 1.434 -14.631 1.00 0.00 C ATOM 0 H LEU A 10 4.760 -2.427 -13.143 1.00 0.00 H new ATOM 0 HA LEU A 10 4.861 -2.360 -16.039 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.046 -1.275 -15.303 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.810 -0.719 -13.827 1.00 0.00 H new ATOM 0 HG LEU A 10 4.657 0.436 -16.470 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.946 2.188 -16.249 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.229 0.580 -16.510 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.224 1.303 -14.884 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.134 2.415 -15.093 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.555 1.546 -13.652 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.001 0.972 -14.516 1.00 0.00 H new ATOM 149 N MET A 11 7.085 -0.775 -14.234 1.00 0.00 N ATOM 150 CA MET A 11 8.383 -0.123 -14.292 1.00 0.00 C ATOM 151 C MET A 11 9.508 -1.152 -14.422 1.00 0.00 C ATOM 152 O MET A 11 9.342 -2.177 -15.082 1.00 0.00 O ATOM 153 CB MET A 11 8.595 0.706 -13.024 1.00 0.00 C ATOM 154 CG MET A 11 8.629 2.202 -13.346 1.00 0.00 C ATOM 155 SD MET A 11 7.068 2.954 -12.921 1.00 0.00 S ATOM 156 CE MET A 11 6.905 4.113 -14.269 1.00 0.00 C ATOM 0 H MET A 11 6.715 -0.907 -13.292 1.00 0.00 H new ATOM 0 HA MET A 11 8.404 0.525 -15.169 1.00 0.00 H new ATOM 0 HB2 MET A 11 7.794 0.501 -12.313 1.00 0.00 H new ATOM 0 HB3 MET A 11 9.529 0.412 -12.545 1.00 0.00 H new ATOM 0 HG2 MET A 11 9.436 2.683 -12.793 1.00 0.00 H new ATOM 0 HG3 MET A 11 8.836 2.350 -14.406 1.00 0.00 H new ATOM 0 HE1 MET A 11 5.898 4.530 -14.271 1.00 0.00 H new ATOM 0 HE2 MET A 11 7.630 4.918 -14.147 1.00 0.00 H new ATOM 0 HE3 MET A 11 7.087 3.600 -15.214 1.00 0.00 H new TER 166 MET A 11