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 -146:sc= -0.188 (180deg=-0.929) 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 -4.881 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 -3.073 1.555 1.00 0.00 N ATOM 30 CA SER A 3 4.095 -3.854 2.780 1.00 0.00 C ATOM 31 C SER A 3 2.710 -4.441 3.058 1.00 0.00 C ATOM 32 O SER A 3 2.575 -5.376 3.846 1.00 0.00 O ATOM 33 CB SER A 3 4.560 -3.005 3.965 1.00 0.00 C ATOM 34 OG SER A 3 5.530 -3.682 4.758 1.00 0.00 O ATOM 0 H SER A 3 4.069 -2.062 1.694 1.00 0.00 H new ATOM 0 HA SER A 3 4.808 -4.668 2.650 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.981 -2.069 3.597 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.701 -2.746 4.585 1.00 0.00 H new ATOM 0 HG SER A 3 5.803 -3.107 5.503 1.00 0.00 H new ATOM 40 N LYS A 4 1.716 -3.869 2.395 1.00 0.00 N ATOM 41 CA LYS A 4 0.346 -4.324 2.561 1.00 0.00 C ATOM 42 C LYS A 4 0.224 -5.760 2.047 1.00 0.00 C ATOM 43 O LYS A 4 -0.653 -6.506 2.481 1.00 0.00 O ATOM 44 CB LYS A 4 -0.627 -3.348 1.895 1.00 0.00 C ATOM 45 CG LYS A 4 -2.064 -3.866 1.976 1.00 0.00 C ATOM 46 CD LYS A 4 -2.511 -4.456 0.637 1.00 0.00 C ATOM 47 CE LYS A 4 -3.050 -3.364 -0.290 1.00 0.00 C ATOM 48 NZ LYS A 4 -4.376 -3.746 -0.824 1.00 0.00 N ATOM 0 H LYS A 4 1.832 -3.094 1.742 1.00 0.00 H new ATOM 0 HA LYS A 4 0.075 -4.339 3.617 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.560 -2.374 2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.347 -3.205 0.852 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.137 -4.625 2.754 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.732 -3.053 2.260 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.672 -4.962 0.160 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.282 -5.208 0.806 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.128 -2.423 0.254 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.354 -3.200 -1.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.727 -2.994 -1.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.292 -4.633 -1.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.042 -3.879 -0.037 1.00 0.00 H new ATOM 61 N ASP A 5 1.117 -6.105 1.131 1.00 0.00 N ATOM 62 CA ASP A 5 1.120 -7.438 0.554 1.00 0.00 C ATOM 63 C ASP A 5 1.550 -8.449 1.619 1.00 0.00 C ATOM 64 O ASP A 5 1.168 -9.616 1.562 1.00 0.00 O ATOM 65 CB ASP A 5 2.107 -7.531 -0.612 1.00 0.00 C ATOM 66 CG ASP A 5 1.477 -7.427 -2.002 1.00 0.00 C ATOM 67 OD1 ASP A 5 0.286 -7.110 -2.142 1.00 0.00 O ATOM 68 OD2 ASP A 5 2.273 -7.691 -2.983 1.00 0.00 O ATOM 0 H ASP A 5 1.843 -5.484 0.774 1.00 0.00 H new ATOM 0 HA ASP A 5 0.114 -7.652 0.193 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.848 -6.739 -0.505 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.641 -8.479 -0.542 1.00 0.00 H new ATOM 74 N ALA A 6 2.340 -7.963 2.565 1.00 0.00 N ATOM 75 CA ALA A 6 2.826 -8.810 3.642 1.00 0.00 C ATOM 76 C ALA A 6 1.636 -9.354 4.434 1.00 0.00 C ATOM 77 O ALA A 6 1.701 -10.452 4.983 1.00 0.00 O ATOM 78 CB ALA A 6 3.796 -8.015 4.518 1.00 0.00 C ATOM 0 H ALA A 6 2.656 -6.994 2.608 1.00 0.00 H new ATOM 0 HA ALA A 6 3.373 -9.664 3.242 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.161 -8.650 5.326 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.638 -7.677 3.914 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.281 -7.151 4.939 1.00 0.00 H new ATOM 84 N PHE A 7 0.576 -8.559 4.468 1.00 0.00 N ATOM 85 CA PHE A 7 -0.628 -8.948 5.184 1.00 0.00 C ATOM 86 C PHE A 7 -1.398 -10.025 4.418 1.00 0.00 C ATOM 87 O PHE A 7 -2.204 -10.749 5.000 1.00 0.00 O ATOM 88 CB PHE A 7 -1.502 -7.698 5.300 1.00 0.00 C ATOM 89 CG PHE A 7 -1.983 -7.404 6.722 1.00 0.00 C ATOM 90 CD1 PHE A 7 -1.080 -7.262 7.729 1.00 0.00 C ATOM 91 CD2 PHE A 7 -3.313 -7.284 6.980 1.00 0.00 C ATOM 92 CE1 PHE A 7 -1.526 -6.990 9.050 1.00 0.00 C ATOM 93 CE2 PHE A 7 -3.759 -7.011 8.300 1.00 0.00 C ATOM 94 CZ PHE A 7 -2.856 -6.870 9.307 1.00 0.00 C ATOM 0 H PHE A 7 0.526 -7.648 4.012 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.365 -9.353 6.161 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.940 -6.839 4.933 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.370 -7.813 4.650 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.024 -7.356 7.524 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.030 -7.396 6.180 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.809 -6.879 9.850 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.815 -6.915 8.504 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.195 -6.663 10.311 1.00 0.00 H new ATOM 104 N ILE A 8 -1.122 -10.098 3.124 1.00 0.00 N ATOM 105 CA ILE A 8 -1.779 -11.075 2.273 1.00 0.00 C ATOM 106 C ILE A 8 -1.174 -12.457 2.529 1.00 0.00 C ATOM 107 O ILE A 8 -1.819 -13.476 2.287 1.00 0.00 O ATOM 108 CB ILE A 8 -1.716 -10.638 0.808 1.00 0.00 C ATOM 109 CG1 ILE A 8 -2.810 -9.617 0.493 1.00 0.00 C ATOM 110 CG2 ILE A 8 -1.773 -11.847 -0.128 1.00 0.00 C ATOM 111 CD1 ILE A 8 -2.375 -8.205 0.891 1.00 0.00 C ATOM 0 H ILE A 8 -0.452 -9.496 2.644 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.839 -11.141 2.517 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.758 -10.146 0.639 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.041 -9.643 -0.572 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.724 -9.883 1.024 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.727 -11.508 -1.163 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.929 -12.506 0.077 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.704 -12.390 0.035 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.172 -7.499 0.656 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.168 -8.176 1.961 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.475 -7.933 0.340 1.00 0.00 H new ATOM 123 N GLY A 9 0.059 -12.447 3.014 1.00 0.00 N ATOM 124 CA GLY A 9 0.758 -13.687 3.306 1.00 0.00 C ATOM 125 C GLY A 9 0.115 -14.415 4.487 1.00 0.00 C ATOM 126 O GLY A 9 -0.076 -15.629 4.444 1.00 0.00 O ATOM 0 H GLY A 9 0.592 -11.600 3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.745 -14.331 2.427 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.803 -13.475 3.531 1.00 0.00 H new ATOM 130 N LEU A 10 -0.202 -13.642 5.516 1.00 0.00 N ATOM 131 CA LEU A 10 -0.820 -14.198 6.708 1.00 0.00 C ATOM 132 C LEU A 10 -2.289 -14.513 6.415 1.00 0.00 C ATOM 133 O LEU A 10 -2.794 -15.561 6.815 1.00 0.00 O ATOM 134 CB LEU A 10 -0.618 -13.264 7.902 1.00 0.00 C ATOM 135 CG LEU A 10 -1.721 -13.282 8.962 1.00 0.00 C ATOM 136 CD1 LEU A 10 -1.174 -12.868 10.330 1.00 0.00 C ATOM 137 CD2 LEU A 10 -2.907 -12.416 8.533 1.00 0.00 C ATOM 0 H LEU A 10 -0.042 -12.635 5.549 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.340 -15.137 6.983 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.325 -13.521 8.384 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.518 -12.245 7.528 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.086 -14.304 9.058 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.979 -12.889 11.065 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.388 -13.560 10.632 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.765 -11.859 10.268 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.677 -12.446 9.304 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.574 -11.388 8.392 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.316 -12.797 7.597 1.00 0.00 H new ATOM 149 N MET A 11 -2.933 -13.587 5.721 1.00 0.00 N ATOM 150 CA MET A 11 -4.333 -13.753 5.370 1.00 0.00 C ATOM 151 C MET A 11 -4.504 -14.820 4.287 1.00 0.00 C ATOM 152 O MET A 11 -4.715 -15.992 4.594 1.00 0.00 O ATOM 153 CB MET A 11 -4.895 -12.421 4.869 1.00 0.00 C ATOM 154 CG MET A 11 -6.367 -12.561 4.474 1.00 0.00 C ATOM 155 SD MET A 11 -7.161 -10.963 4.502 1.00 0.00 S ATOM 156 CE MET A 11 -7.206 -10.670 6.262 1.00 0.00 C ATOM 0 H MET A 11 -2.511 -12.719 5.392 1.00 0.00 H new ATOM 0 HA MET A 11 -4.876 -14.075 6.259 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.794 -11.664 5.647 1.00 0.00 H new ATOM 0 HB3 MET A 11 -4.316 -12.077 4.012 1.00 0.00 H new ATOM 0 HG2 MET A 11 -6.445 -12.998 3.478 1.00 0.00 H new ATOM 0 HG3 MET A 11 -6.873 -13.240 5.160 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.110 -10.116 6.516 1.00 0.00 H new ATOM 0 HE2 MET A 11 -7.205 -11.624 6.790 1.00 0.00 H new ATOM 0 HE3 MET A 11 -6.331 -10.091 6.557 1.00 0.00 H new TER 166 MET A 11