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 138:sc= -2.11 (180deg=-4.12!) 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 2.370 -4.902 -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 0.718 -3.373 -2.605 1.00 0.00 N ATOM 30 CA SER A 3 0.608 -3.536 -4.044 1.00 0.00 C ATOM 31 C SER A 3 1.679 -2.700 -4.749 1.00 0.00 C ATOM 32 O SER A 3 2.028 -2.972 -5.896 1.00 0.00 O ATOM 33 CB SER A 3 -0.785 -3.140 -4.539 1.00 0.00 C ATOM 34 OG SER A 3 -1.519 -4.262 -5.022 1.00 0.00 O ATOM 0 H SER A 3 0.077 -2.689 -2.203 1.00 0.00 H new ATOM 0 HA SER A 3 0.763 -4.589 -4.281 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.338 -2.668 -3.727 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.691 -2.399 -5.333 1.00 0.00 H new ATOM 0 HG SER A 3 -2.403 -3.968 -5.327 1.00 0.00 H new ATOM 40 N LYS A 4 2.170 -1.700 -4.032 1.00 0.00 N ATOM 41 CA LYS A 4 3.194 -0.823 -4.574 1.00 0.00 C ATOM 42 C LYS A 4 4.396 -1.661 -5.015 1.00 0.00 C ATOM 43 O LYS A 4 5.169 -1.240 -5.874 1.00 0.00 O ATOM 44 CB LYS A 4 3.546 0.275 -3.568 1.00 0.00 C ATOM 45 CG LYS A 4 2.665 1.508 -3.773 1.00 0.00 C ATOM 46 CD LYS A 4 3.165 2.685 -2.932 1.00 0.00 C ATOM 47 CE LYS A 4 2.628 4.012 -3.473 1.00 0.00 C ATOM 48 NZ LYS A 4 1.805 4.693 -2.448 1.00 0.00 N ATOM 0 H LYS A 4 1.878 -1.478 -3.080 1.00 0.00 H new ATOM 0 HA LYS A 4 2.823 -0.306 -5.459 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.419 -0.102 -2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.595 0.551 -3.677 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.661 1.785 -4.827 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.636 1.273 -3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.850 2.556 -1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.255 2.701 -2.934 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.458 4.654 -3.767 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.031 3.832 -4.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.448 5.592 -2.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.003 4.085 -2.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.385 4.881 -1.606 1.00 0.00 H new ATOM 61 N ASP A 5 4.515 -2.833 -4.408 1.00 0.00 N ATOM 62 CA ASP A 5 5.609 -3.734 -4.727 1.00 0.00 C ATOM 63 C ASP A 5 5.392 -4.317 -6.125 1.00 0.00 C ATOM 64 O ASP A 5 6.351 -4.679 -6.806 1.00 0.00 O ATOM 65 CB ASP A 5 5.673 -4.896 -3.735 1.00 0.00 C ATOM 66 CG ASP A 5 7.048 -5.136 -3.108 1.00 0.00 C ATOM 67 OD1 ASP A 5 7.909 -5.809 -3.695 1.00 0.00 O ATOM 68 OD2 ASP A 5 7.223 -4.591 -1.952 1.00 0.00 O ATOM 0 H ASP A 5 3.871 -3.179 -3.697 1.00 0.00 H new ATOM 0 HA ASP A 5 6.538 -3.167 -4.678 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.953 -4.713 -2.937 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.359 -5.807 -4.245 1.00 0.00 H new ATOM 74 N ALA A 6 4.127 -4.390 -6.511 1.00 0.00 N ATOM 75 CA ALA A 6 3.772 -4.923 -7.815 1.00 0.00 C ATOM 76 C ALA A 6 4.404 -4.055 -8.905 1.00 0.00 C ATOM 77 O ALA A 6 4.732 -4.547 -9.984 1.00 0.00 O ATOM 78 CB ALA A 6 2.249 -4.998 -7.939 1.00 0.00 C ATOM 0 H ALA A 6 3.335 -4.089 -5.943 1.00 0.00 H new ATOM 0 HA ALA A 6 4.159 -5.935 -7.934 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.983 -5.398 -8.917 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.852 -5.650 -7.161 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.825 -4.000 -7.828 1.00 0.00 H new ATOM 84 N PHE A 7 4.555 -2.778 -8.586 1.00 0.00 N ATOM 85 CA PHE A 7 5.142 -1.837 -9.525 1.00 0.00 C ATOM 86 C PHE A 7 6.656 -2.034 -9.626 1.00 0.00 C ATOM 87 O PHE A 7 7.276 -1.619 -10.604 1.00 0.00 O ATOM 88 CB PHE A 7 4.857 -0.433 -8.988 1.00 0.00 C ATOM 89 CG PHE A 7 4.205 0.503 -10.008 1.00 0.00 C ATOM 90 CD1 PHE A 7 2.855 0.494 -10.174 1.00 0.00 C ATOM 91 CD2 PHE A 7 4.976 1.345 -10.748 1.00 0.00 C ATOM 92 CE1 PHE A 7 2.251 1.363 -11.121 1.00 0.00 C ATOM 93 CE2 PHE A 7 4.371 2.214 -11.694 1.00 0.00 C ATOM 94 CZ PHE A 7 3.021 2.204 -11.861 1.00 0.00 C ATOM 0 H PHE A 7 4.281 -2.373 -7.691 1.00 0.00 H new ATOM 0 HA PHE A 7 4.717 -1.988 -10.517 1.00 0.00 H new ATOM 0 HB2 PHE A 7 4.207 -0.513 -8.117 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.792 0.012 -8.648 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.243 -0.174 -9.586 1.00 0.00 H new ATOM 0 HD2 PHE A 7 6.048 1.352 -10.616 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.179 1.356 -11.253 1.00 0.00 H new ATOM 0 HE2 PHE A 7 4.983 2.883 -12.281 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.561 2.864 -12.581 1.00 0.00 H new ATOM 104 N ILE A 8 7.207 -2.666 -8.600 1.00 0.00 N ATOM 105 CA ILE A 8 8.637 -2.923 -8.561 1.00 0.00 C ATOM 106 C ILE A 8 8.970 -4.075 -9.512 1.00 0.00 C ATOM 107 O ILE A 8 10.099 -4.184 -9.988 1.00 0.00 O ATOM 108 CB ILE A 8 9.099 -3.161 -7.122 1.00 0.00 C ATOM 109 CG1 ILE A 8 9.274 -1.836 -6.376 1.00 0.00 C ATOM 110 CG2 ILE A 8 10.371 -4.010 -7.088 1.00 0.00 C ATOM 111 CD1 ILE A 8 8.826 -1.964 -4.919 1.00 0.00 C ATOM 0 H ILE A 8 6.690 -3.007 -7.790 1.00 0.00 H new ATOM 0 HA ILE A 8 9.191 -2.051 -8.909 1.00 0.00 H new ATOM 0 HB ILE A 8 8.323 -3.723 -6.603 1.00 0.00 H new ATOM 0 HG12 ILE A 8 10.319 -1.529 -6.413 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.695 -1.057 -6.871 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.678 -4.164 -6.054 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.177 -4.975 -7.557 1.00 0.00 H new ATOM 0 HG23 ILE A 8 11.166 -3.497 -7.630 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.961 -1.009 -4.412 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.774 -2.248 -4.885 1.00 0.00 H new ATOM 0 HD13 ILE A 8 9.424 -2.727 -4.420 1.00 0.00 H new ATOM 123 N GLY A 9 7.967 -4.904 -9.760 1.00 0.00 N ATOM 124 CA GLY A 9 8.140 -6.043 -10.646 1.00 0.00 C ATOM 125 C GLY A 9 8.230 -5.594 -12.106 1.00 0.00 C ATOM 126 O GLY A 9 8.854 -6.263 -12.928 1.00 0.00 O ATOM 0 H GLY A 9 7.032 -4.810 -9.363 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.044 -6.587 -10.373 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.305 -6.733 -10.525 1.00 0.00 H new ATOM 130 N LEU A 10 7.597 -4.463 -12.384 1.00 0.00 N ATOM 131 CA LEU A 10 7.598 -3.917 -13.730 1.00 0.00 C ATOM 132 C LEU A 10 8.965 -3.294 -14.022 1.00 0.00 C ATOM 133 O LEU A 10 9.510 -3.468 -15.111 1.00 0.00 O ATOM 134 CB LEU A 10 6.428 -2.948 -13.916 1.00 0.00 C ATOM 135 CG LEU A 10 6.657 -1.802 -14.903 1.00 0.00 C ATOM 136 CD1 LEU A 10 5.333 -1.316 -15.495 1.00 0.00 C ATOM 137 CD2 LEU A 10 7.444 -0.664 -14.250 1.00 0.00 C ATOM 0 H LEU A 10 7.080 -3.910 -11.700 1.00 0.00 H new ATOM 0 HA LEU A 10 7.445 -4.709 -14.463 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.559 -3.518 -14.246 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.178 -2.520 -12.945 1.00 0.00 H new ATOM 0 HG LEU A 10 7.261 -2.179 -15.729 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.524 -0.501 -16.193 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.846 -2.138 -16.020 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.684 -0.962 -14.694 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.593 0.137 -14.974 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.888 -0.282 -13.394 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.413 -1.036 -13.917 1.00 0.00 H new ATOM 149 N MET A 11 9.478 -2.580 -13.031 1.00 0.00 N ATOM 150 CA MET A 11 10.771 -1.930 -13.168 1.00 0.00 C ATOM 151 C MET A 11 11.910 -2.945 -13.050 1.00 0.00 C ATOM 152 O MET A 11 13.081 -2.584 -13.157 1.00 0.00 O ATOM 153 CB MET A 11 10.923 -0.864 -12.082 1.00 0.00 C ATOM 154 CG MET A 11 11.094 0.526 -12.698 1.00 0.00 C ATOM 155 SD MET A 11 9.500 1.207 -13.122 1.00 0.00 S ATOM 156 CE MET A 11 8.685 1.096 -11.537 1.00 0.00 C ATOM 0 H MET A 11 9.022 -2.437 -12.130 1.00 0.00 H new ATOM 0 HA MET A 11 10.822 -1.468 -14.154 1.00 0.00 H new ATOM 0 HB2 MET A 11 10.047 -0.873 -11.434 1.00 0.00 H new ATOM 0 HB3 MET A 11 11.785 -1.097 -11.457 1.00 0.00 H new ATOM 0 HG2 MET A 11 11.604 1.184 -11.995 1.00 0.00 H new ATOM 0 HG3 MET A 11 11.720 0.464 -13.588 1.00 0.00 H new ATOM 0 HE1 MET A 11 8.114 2.007 -11.357 1.00 0.00 H new ATOM 0 HE2 MET A 11 8.012 0.239 -11.533 1.00 0.00 H new ATOM 0 HE3 MET A 11 9.431 0.975 -10.752 1.00 0.00 H new TER 166 MET A 11