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 4.037 -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 4.068 -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 2.737 -4.518 3.008 1.00 0.00 C ATOM 32 O SER A 3 2.634 -5.489 3.757 1.00 0.00 O ATOM 33 CB SER A 3 4.470 -2.983 3.981 1.00 0.00 C ATOM 34 OG SER A 3 5.810 -3.212 4.409 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 4.857 -4.627 2.673 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.347 -1.932 3.719 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.786 -3.188 4.805 1.00 0.00 H new ATOM 0 HG SER A 3 6.011 -2.637 5.176 1.00 0.00 H new ATOM 40 N LYS A 4 1.727 -3.968 2.350 1.00 0.00 N ATOM 41 CA LYS A 4 0.379 -4.495 2.472 1.00 0.00 C ATOM 42 C LYS A 4 0.341 -5.922 1.922 1.00 0.00 C ATOM 43 O LYS A 4 -0.523 -6.713 2.297 1.00 0.00 O ATOM 44 CB LYS A 4 -0.627 -3.553 1.806 1.00 0.00 C ATOM 45 CG LYS A 4 -2.024 -4.175 1.775 1.00 0.00 C ATOM 46 CD LYS A 4 -3.093 -3.143 2.138 1.00 0.00 C ATOM 47 CE LYS A 4 -4.105 -2.979 1.002 1.00 0.00 C ATOM 48 NZ LYS A 4 -5.295 -2.235 1.472 1.00 0.00 N ATOM 0 H LYS A 4 1.816 -3.162 1.731 1.00 0.00 H new ATOM 0 HA LYS A 4 0.085 -4.549 3.520 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.658 -2.607 2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.303 -3.328 0.790 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.225 -4.577 0.782 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.069 -5.011 2.473 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.608 -3.453 3.047 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.621 -2.184 2.350 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.643 -2.449 0.169 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.405 -3.959 0.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.972 -2.132 0.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.744 -2.756 2.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.006 -1.293 1.806 1.00 0.00 H new ATOM 61 N ASP A 5 1.289 -6.208 1.042 1.00 0.00 N ATOM 62 CA ASP A 5 1.376 -7.526 0.437 1.00 0.00 C ATOM 63 C ASP A 5 1.850 -8.534 1.486 1.00 0.00 C ATOM 64 O ASP A 5 1.544 -9.722 1.394 1.00 0.00 O ATOM 65 CB ASP A 5 2.380 -7.537 -0.718 1.00 0.00 C ATOM 66 CG ASP A 5 1.759 -7.613 -2.114 1.00 0.00 C ATOM 67 OD1 ASP A 5 0.641 -7.127 -2.343 1.00 0.00 O ATOM 68 OD2 ASP A 5 2.482 -8.208 -3.001 1.00 0.00 O ATOM 0 H ASP A 5 2.004 -5.549 0.733 1.00 0.00 H new ATOM 0 HA ASP A 5 0.388 -7.789 0.058 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.991 -6.636 -0.657 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.051 -8.386 -0.588 1.00 0.00 H new ATOM 74 N ALA A 6 2.590 -8.023 2.459 1.00 0.00 N ATOM 75 CA ALA A 6 3.109 -8.864 3.524 1.00 0.00 C ATOM 76 C ALA A 6 1.942 -9.487 4.291 1.00 0.00 C ATOM 77 O ALA A 6 2.061 -10.591 4.820 1.00 0.00 O ATOM 78 CB ALA A 6 4.025 -8.035 4.428 1.00 0.00 C ATOM 0 H ALA A 6 2.842 -7.037 2.532 1.00 0.00 H new ATOM 0 HA ALA A 6 3.706 -9.679 3.114 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.415 -8.665 5.227 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.854 -7.639 3.841 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.459 -7.209 4.860 1.00 0.00 H new ATOM 84 N PHE A 7 0.839 -8.753 4.328 1.00 0.00 N ATOM 85 CA PHE A 7 -0.349 -9.220 5.021 1.00 0.00 C ATOM 86 C PHE A 7 -1.057 -10.314 4.220 1.00 0.00 C ATOM 87 O PHE A 7 -1.837 -11.088 4.773 1.00 0.00 O ATOM 88 CB PHE A 7 -1.286 -8.019 5.161 1.00 0.00 C ATOM 89 CG PHE A 7 -1.774 -7.774 6.590 1.00 0.00 C ATOM 90 CD1 PHE A 7 -2.727 -8.579 7.131 1.00 0.00 C ATOM 91 CD2 PHE A 7 -1.255 -6.750 7.320 1.00 0.00 C ATOM 92 CE1 PHE A 7 -3.180 -8.351 8.458 1.00 0.00 C ATOM 93 CE2 PHE A 7 -1.708 -6.522 8.646 1.00 0.00 C ATOM 94 CZ PHE A 7 -2.661 -7.327 9.187 1.00 0.00 C ATOM 0 H PHE A 7 0.744 -7.837 3.889 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.075 -9.637 5.990 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.771 -7.126 4.806 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.150 -8.168 4.513 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.140 -9.392 6.552 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.498 -6.110 6.891 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.936 -8.991 8.888 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.296 -5.709 9.225 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.006 -7.153 10.196 1.00 0.00 H new ATOM 104 N ILE A 8 -0.759 -10.344 2.929 1.00 0.00 N ATOM 105 CA ILE A 8 -1.358 -11.331 2.046 1.00 0.00 C ATOM 106 C ILE A 8 -0.692 -12.688 2.280 1.00 0.00 C ATOM 107 O ILE A 8 -1.287 -13.730 2.009 1.00 0.00 O ATOM 108 CB ILE A 8 -1.295 -10.857 0.593 1.00 0.00 C ATOM 109 CG1 ILE A 8 -1.791 -9.415 0.464 1.00 0.00 C ATOM 110 CG2 ILE A 8 -2.059 -11.810 -0.328 1.00 0.00 C ATOM 111 CD1 ILE A 8 -3.292 -9.325 0.743 1.00 0.00 C ATOM 0 H ILE A 8 -0.111 -9.701 2.474 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.417 -11.452 2.272 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.252 -10.868 0.275 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.249 -8.776 1.161 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.581 -9.043 -0.539 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.998 -11.450 -1.355 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.620 -12.806 -0.266 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.104 -11.854 -0.020 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.619 -8.290 0.645 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.833 -9.946 0.029 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.496 -9.675 1.755 1.00 0.00 H new ATOM 123 N GLY A 9 0.534 -12.632 2.780 1.00 0.00 N ATOM 124 CA GLY A 9 1.287 -13.845 3.053 1.00 0.00 C ATOM 125 C GLY A 9 0.701 -14.596 4.250 1.00 0.00 C ATOM 126 O GLY A 9 0.533 -15.813 4.202 1.00 0.00 O ATOM 0 H GLY A 9 1.025 -11.766 3.003 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.276 -14.490 2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.329 -13.594 3.251 1.00 0.00 H new ATOM 130 N LEU A 10 0.407 -13.838 5.297 1.00 0.00 N ATOM 131 CA LEU A 10 -0.156 -14.417 6.505 1.00 0.00 C ATOM 132 C LEU A 10 -1.626 -14.762 6.262 1.00 0.00 C ATOM 133 O LEU A 10 -2.094 -15.824 6.671 1.00 0.00 O ATOM 134 CB LEU A 10 0.069 -13.488 7.699 1.00 0.00 C ATOM 135 CG LEU A 10 -0.995 -13.538 8.798 1.00 0.00 C ATOM 136 CD1 LEU A 10 -0.408 -13.124 10.149 1.00 0.00 C ATOM 137 CD2 LEU A 10 -2.214 -12.695 8.419 1.00 0.00 C ATOM 0 H LEU A 10 0.548 -12.828 5.333 1.00 0.00 H new ATOM 0 HA LEU A 10 0.353 -15.348 6.755 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.034 -13.729 8.144 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.134 -12.464 7.330 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.335 -14.569 8.898 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.185 -13.168 10.912 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.403 -13.802 10.417 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.023 -12.107 10.082 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.955 -12.748 9.217 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.909 -11.659 8.275 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.648 -13.077 7.495 1.00 0.00 H new ATOM 149 N MET A 11 -2.315 -13.845 5.599 1.00 0.00 N ATOM 150 CA MET A 11 -3.723 -14.039 5.297 1.00 0.00 C ATOM 151 C MET A 11 -3.902 -14.915 4.056 1.00 0.00 C ATOM 152 O MET A 11 -3.206 -15.916 3.893 1.00 0.00 O ATOM 153 CB MET A 11 -4.387 -12.680 5.063 1.00 0.00 C ATOM 154 CG MET A 11 -5.827 -12.678 5.578 1.00 0.00 C ATOM 155 SD MET A 11 -6.940 -13.195 4.281 1.00 0.00 S ATOM 156 CE MET A 11 -7.964 -14.340 5.189 1.00 0.00 C ATOM 0 H MET A 11 -1.924 -12.965 5.262 1.00 0.00 H new ATOM 0 HA MET A 11 -4.191 -14.541 6.144 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.816 -11.900 5.567 1.00 0.00 H new ATOM 0 HB3 MET A 11 -4.377 -12.445 3.999 1.00 0.00 H new ATOM 0 HG2 MET A 11 -5.917 -13.347 6.434 1.00 0.00 H new ATOM 0 HG3 MET A 11 -6.097 -11.680 5.924 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.719 -14.759 4.524 1.00 0.00 H new ATOM 0 HE2 MET A 11 -7.345 -15.144 5.588 1.00 0.00 H new ATOM 0 HE3 MET A 11 -8.454 -13.817 6.010 1.00 0.00 H new TER 166 MET A 11