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= -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 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 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 -4.045 1.00 0.00 C ATOM 31 C SER A 3 1.752 -2.798 -4.743 1.00 0.00 C ATOM 32 O SER A 3 2.235 -3.238 -5.786 1.00 0.00 O ATOM 33 CB SER A 3 -0.741 -3.028 -4.556 1.00 0.00 C ATOM 34 OG SER A 3 -0.859 -1.613 -4.435 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 0.675 -4.599 -4.275 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.864 -3.314 -5.601 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.544 -3.508 -3.997 1.00 0.00 H new ATOM 0 HG SER A 3 -1.733 -1.328 -4.773 1.00 0.00 H new ATOM 40 N LYS A 4 2.153 -1.688 -4.141 1.00 0.00 N ATOM 41 CA LYS A 4 3.231 -0.885 -4.692 1.00 0.00 C ATOM 42 C LYS A 4 4.491 -1.744 -4.814 1.00 0.00 C ATOM 43 O LYS A 4 5.365 -1.459 -5.632 1.00 0.00 O ATOM 44 CB LYS A 4 3.431 0.385 -3.863 1.00 0.00 C ATOM 45 CG LYS A 4 2.289 1.377 -4.094 1.00 0.00 C ATOM 46 CD LYS A 4 2.798 2.819 -4.054 1.00 0.00 C ATOM 47 CE LYS A 4 1.699 3.775 -3.585 1.00 0.00 C ATOM 48 NZ LYS A 4 1.470 4.835 -4.593 1.00 0.00 N ATOM 0 H LYS A 4 1.750 -1.326 -3.277 1.00 0.00 H new ATOM 0 HA LYS A 4 2.978 -0.546 -5.696 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.486 0.128 -2.805 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.381 0.850 -4.127 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.821 1.180 -5.058 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.522 1.237 -3.333 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.655 2.888 -3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.144 3.114 -5.045 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.776 3.222 -3.414 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.982 4.225 -2.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.721 5.475 -4.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.348 5.374 -4.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.179 4.402 -5.493 1.00 0.00 H new ATOM 61 N ASP A 5 4.545 -2.779 -3.988 1.00 0.00 N ATOM 62 CA ASP A 5 5.683 -3.682 -3.993 1.00 0.00 C ATOM 63 C ASP A 5 5.625 -4.562 -5.244 1.00 0.00 C ATOM 64 O ASP A 5 6.661 -4.926 -5.799 1.00 0.00 O ATOM 65 CB ASP A 5 5.663 -4.600 -2.769 1.00 0.00 C ATOM 66 CG ASP A 5 6.987 -4.691 -2.008 1.00 0.00 C ATOM 67 OD1 ASP A 5 7.025 -4.564 -0.775 1.00 0.00 O ATOM 68 OD2 ASP A 5 8.025 -4.904 -2.743 1.00 0.00 O ATOM 0 H ASP A 5 3.819 -3.012 -3.311 1.00 0.00 H new ATOM 0 HA ASP A 5 6.591 -3.080 -3.978 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.891 -4.250 -2.084 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.376 -5.601 -3.089 1.00 0.00 H new ATOM 74 N ALA A 6 4.405 -4.877 -5.651 1.00 0.00 N ATOM 75 CA ALA A 6 4.199 -5.706 -6.826 1.00 0.00 C ATOM 76 C ALA A 6 4.835 -5.029 -8.042 1.00 0.00 C ATOM 77 O ALA A 6 5.276 -5.702 -8.972 1.00 0.00 O ATOM 78 CB ALA A 6 2.702 -5.960 -7.017 1.00 0.00 C ATOM 0 H ALA A 6 3.548 -4.573 -5.188 1.00 0.00 H new ATOM 0 HA ALA A 6 4.681 -6.676 -6.699 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.548 -6.582 -7.899 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.305 -6.470 -6.139 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.186 -5.009 -7.149 1.00 0.00 H new ATOM 84 N PHE A 7 4.862 -3.705 -7.994 1.00 0.00 N ATOM 85 CA PHE A 7 5.436 -2.929 -9.080 1.00 0.00 C ATOM 86 C PHE A 7 6.965 -2.993 -9.051 1.00 0.00 C ATOM 87 O PHE A 7 7.620 -2.730 -10.058 1.00 0.00 O ATOM 88 CB PHE A 7 4.995 -1.478 -8.875 1.00 0.00 C ATOM 89 CG PHE A 7 3.905 -1.017 -9.845 1.00 0.00 C ATOM 90 CD1 PHE A 7 2.599 -1.284 -9.578 1.00 0.00 C ATOM 91 CD2 PHE A 7 4.243 -0.339 -10.975 1.00 0.00 C ATOM 92 CE1 PHE A 7 1.588 -0.856 -10.478 1.00 0.00 C ATOM 93 CE2 PHE A 7 3.232 0.089 -11.875 1.00 0.00 C ATOM 94 CZ PHE A 7 1.925 -0.178 -11.608 1.00 0.00 C ATOM 0 H PHE A 7 4.496 -3.150 -7.220 1.00 0.00 H new ATOM 0 HA PHE A 7 5.100 -3.325 -10.038 1.00 0.00 H new ATOM 0 HB2 PHE A 7 4.632 -1.360 -7.854 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.862 -0.827 -8.983 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.331 -1.822 -8.681 1.00 0.00 H new ATOM 0 HD2 PHE A 7 5.280 -0.126 -11.187 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.551 -1.069 -10.265 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.501 0.627 -12.772 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.156 0.148 -12.293 1.00 0.00 H new ATOM 104 N ILE A 8 7.488 -3.345 -7.886 1.00 0.00 N ATOM 105 CA ILE A 8 8.927 -3.447 -7.712 1.00 0.00 C ATOM 106 C ILE A 8 9.427 -4.732 -8.375 1.00 0.00 C ATOM 107 O ILE A 8 10.593 -4.826 -8.756 1.00 0.00 O ATOM 108 CB ILE A 8 9.298 -3.335 -6.232 1.00 0.00 C ATOM 109 CG1 ILE A 8 8.728 -2.054 -5.619 1.00 0.00 C ATOM 110 CG2 ILE A 8 10.811 -3.441 -6.036 1.00 0.00 C ATOM 111 CD1 ILE A 8 9.300 -0.815 -6.310 1.00 0.00 C ATOM 0 H ILE A 8 6.941 -3.563 -7.053 1.00 0.00 H new ATOM 0 HA ILE A 8 9.430 -2.616 -8.206 1.00 0.00 H new ATOM 0 HB ILE A 8 8.846 -4.174 -5.702 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.642 -2.056 -5.708 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.960 -2.021 -4.555 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.047 -3.358 -4.975 1.00 0.00 H new ATOM 0 HG22 ILE A 8 11.160 -4.403 -6.411 1.00 0.00 H new ATOM 0 HG23 ILE A 8 11.306 -2.637 -6.582 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.879 0.082 -5.856 1.00 0.00 H new ATOM 0 HD12 ILE A 8 10.384 -0.804 -6.198 1.00 0.00 H new ATOM 0 HD13 ILE A 8 9.045 -0.839 -7.369 1.00 0.00 H new ATOM 123 N GLY A 9 8.519 -5.690 -8.494 1.00 0.00 N ATOM 124 CA GLY A 9 8.853 -6.966 -9.105 1.00 0.00 C ATOM 125 C GLY A 9 9.084 -6.809 -10.610 1.00 0.00 C ATOM 126 O GLY A 9 9.982 -7.434 -11.172 1.00 0.00 O ATOM 0 H GLY A 9 7.553 -5.608 -8.178 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.748 -7.374 -8.637 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.048 -7.679 -8.929 1.00 0.00 H new ATOM 130 N LEU A 10 8.258 -5.971 -11.219 1.00 0.00 N ATOM 131 CA LEU A 10 8.361 -5.725 -12.647 1.00 0.00 C ATOM 132 C LEU A 10 9.625 -4.911 -12.930 1.00 0.00 C ATOM 133 O LEU A 10 10.252 -5.075 -13.975 1.00 0.00 O ATOM 134 CB LEU A 10 7.080 -5.073 -13.172 1.00 0.00 C ATOM 135 CG LEU A 10 5.775 -5.540 -12.523 1.00 0.00 C ATOM 136 CD1 LEU A 10 4.584 -5.304 -13.454 1.00 0.00 C ATOM 137 CD2 LEU A 10 5.875 -7.001 -12.079 1.00 0.00 C ATOM 0 H LEU A 10 7.515 -5.454 -10.750 1.00 0.00 H new ATOM 0 HA LEU A 10 8.459 -6.665 -13.189 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.164 -3.994 -13.038 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.015 -5.257 -14.244 1.00 0.00 H new ATOM 0 HG LEU A 10 5.607 -4.942 -11.627 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.670 -5.645 -12.968 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.502 -4.240 -13.677 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.731 -5.859 -14.381 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.934 -7.307 -11.621 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.079 -7.631 -12.945 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.682 -7.107 -11.354 1.00 0.00 H new ATOM 149 N MET A 11 9.962 -4.051 -11.980 1.00 0.00 N ATOM 150 CA MET A 11 11.140 -3.211 -12.114 1.00 0.00 C ATOM 151 C MET A 11 12.415 -4.007 -11.831 1.00 0.00 C ATOM 152 O MET A 11 12.411 -5.236 -11.891 1.00 0.00 O ATOM 153 CB MET A 11 11.044 -2.037 -11.137 1.00 0.00 C ATOM 154 CG MET A 11 10.604 -0.760 -11.857 1.00 0.00 C ATOM 155 SD MET A 11 8.822 -0.669 -11.903 1.00 0.00 S ATOM 156 CE MET A 11 8.566 -0.472 -13.658 1.00 0.00 C ATOM 0 H MET A 11 9.440 -3.918 -11.114 1.00 0.00 H new ATOM 0 HA MET A 11 11.185 -2.840 -13.138 1.00 0.00 H new ATOM 0 HB2 MET A 11 10.334 -2.275 -10.345 1.00 0.00 H new ATOM 0 HB3 MET A 11 12.011 -1.876 -10.661 1.00 0.00 H new ATOM 0 HG2 MET A 11 11.008 0.114 -11.345 1.00 0.00 H new ATOM 0 HG3 MET A 11 11.003 -0.748 -12.871 1.00 0.00 H new ATOM 0 HE1 MET A 11 7.498 -0.399 -13.864 1.00 0.00 H new ATOM 0 HE2 MET A 11 9.064 0.435 -13.999 1.00 0.00 H new ATOM 0 HE3 MET A 11 8.979 -1.332 -14.185 1.00 0.00 H new TER 166 MET A 11