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 (180deg=-0.177) 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 4.039 -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 4.065 -3.073 1.555 1.00 0.00 N ATOM 30 CA SER A 3 4.093 -3.854 2.780 1.00 0.00 C ATOM 31 C SER A 3 2.670 -4.244 3.185 1.00 0.00 C ATOM 32 O SER A 3 2.457 -4.795 4.263 1.00 0.00 O ATOM 33 CB SER A 3 4.775 -3.082 3.911 1.00 0.00 C ATOM 34 OG SER A 3 5.986 -3.705 4.329 1.00 0.00 O ATOM 0 H SER A 3 4.066 -2.062 1.694 1.00 0.00 H new ATOM 0 HA SER A 3 4.672 -4.759 2.595 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.986 -2.065 3.580 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.095 -3.006 4.759 1.00 0.00 H new ATOM 0 HG SER A 3 6.391 -3.181 5.051 1.00 0.00 H new ATOM 40 N LYS A 4 1.733 -3.941 2.298 1.00 0.00 N ATOM 41 CA LYS A 4 0.337 -4.253 2.550 1.00 0.00 C ATOM 42 C LYS A 4 0.121 -5.761 2.407 1.00 0.00 C ATOM 43 O LYS A 4 -0.661 -6.353 3.149 1.00 0.00 O ATOM 44 CB LYS A 4 -0.571 -3.414 1.648 1.00 0.00 C ATOM 45 CG LYS A 4 -0.619 -3.989 0.231 1.00 0.00 C ATOM 46 CD LYS A 4 -1.689 -5.076 0.116 1.00 0.00 C ATOM 47 CE LYS A 4 -2.976 -4.517 -0.492 1.00 0.00 C ATOM 48 NZ LYS A 4 -3.982 -4.265 0.563 1.00 0.00 N ATOM 0 H LYS A 4 1.914 -3.483 1.405 1.00 0.00 H new ATOM 0 HA LYS A 4 0.067 -3.987 3.572 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.577 -3.384 2.066 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.208 -2.387 1.615 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.828 -3.191 -0.482 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.355 -4.403 -0.030 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.317 -5.894 -0.501 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.899 -5.490 1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.761 -3.591 -1.026 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.375 -5.221 -1.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.849 -3.886 0.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.200 -5.155 1.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.605 -3.577 1.245 1.00 0.00 H new ATOM 61 N ASP A 5 0.829 -6.339 1.448 1.00 0.00 N ATOM 62 CA ASP A 5 0.725 -7.767 1.198 1.00 0.00 C ATOM 63 C ASP A 5 1.239 -8.533 2.419 1.00 0.00 C ATOM 64 O ASP A 5 0.553 -9.412 2.938 1.00 0.00 O ATOM 65 CB ASP A 5 1.571 -8.178 -0.009 1.00 0.00 C ATOM 66 CG ASP A 5 3.082 -8.176 0.230 1.00 0.00 C ATOM 67 OD1 ASP A 5 3.789 -7.235 -0.159 1.00 0.00 O ATOM 68 OD2 ASP A 5 3.537 -9.210 0.853 1.00 0.00 O ATOM 0 H ASP A 5 1.477 -5.845 0.835 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.321 -7.999 1.001 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.269 -9.178 -0.322 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.348 -7.504 -0.836 1.00 0.00 H new ATOM 74 N ALA A 6 2.441 -8.171 2.841 1.00 0.00 N ATOM 75 CA ALA A 6 3.055 -8.813 3.991 1.00 0.00 C ATOM 76 C ALA A 6 2.124 -8.684 5.199 1.00 0.00 C ATOM 77 O ALA A 6 2.166 -9.510 6.109 1.00 0.00 O ATOM 78 CB ALA A 6 4.431 -8.194 4.248 1.00 0.00 C ATOM 0 H ALA A 6 3.007 -7.441 2.407 1.00 0.00 H new ATOM 0 HA ALA A 6 3.206 -9.876 3.802 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.891 -8.676 5.111 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.064 -8.337 3.372 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.319 -7.128 4.445 1.00 0.00 H new ATOM 84 N PHE A 7 1.306 -7.643 5.167 1.00 0.00 N ATOM 85 CA PHE A 7 0.366 -7.396 6.247 1.00 0.00 C ATOM 86 C PHE A 7 -0.816 -8.366 6.178 1.00 0.00 C ATOM 87 O PHE A 7 -1.477 -8.616 7.185 1.00 0.00 O ATOM 88 CB PHE A 7 -0.152 -5.967 6.072 1.00 0.00 C ATOM 89 CG PHE A 7 -0.081 -5.119 7.344 1.00 0.00 C ATOM 90 CD1 PHE A 7 1.127 -4.758 7.854 1.00 0.00 C ATOM 91 CD2 PHE A 7 -1.226 -4.727 7.964 1.00 0.00 C ATOM 92 CE1 PHE A 7 1.193 -3.971 9.034 1.00 0.00 C ATOM 93 CE2 PHE A 7 -1.160 -3.940 9.144 1.00 0.00 C ATOM 94 CZ PHE A 7 0.048 -3.579 9.654 1.00 0.00 C ATOM 0 H PHE A 7 1.274 -6.960 4.410 1.00 0.00 H new ATOM 0 HA PHE A 7 0.860 -7.535 7.209 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.424 -5.476 5.288 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -1.186 -6.006 5.731 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.036 -5.070 7.361 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.185 -5.014 7.559 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.152 -3.684 9.439 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.069 -3.628 9.637 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.098 -2.981 10.552 1.00 0.00 H new ATOM 104 N ILE A 8 -1.045 -8.885 4.981 1.00 0.00 N ATOM 105 CA ILE A 8 -2.135 -9.822 4.768 1.00 0.00 C ATOM 106 C ILE A 8 -1.747 -11.188 5.338 1.00 0.00 C ATOM 107 O ILE A 8 -2.613 -11.998 5.663 1.00 0.00 O ATOM 108 CB ILE A 8 -2.526 -9.861 3.289 1.00 0.00 C ATOM 109 CG1 ILE A 8 -3.091 -8.514 2.836 1.00 0.00 C ATOM 110 CG2 ILE A 8 -3.494 -11.013 3.009 1.00 0.00 C ATOM 111 CD1 ILE A 8 -4.171 -8.019 3.800 1.00 0.00 C ATOM 0 H ILE A 8 -0.494 -8.675 4.149 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.028 -9.496 5.302 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.627 -10.046 2.702 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.287 -7.780 2.777 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.509 -8.610 1.834 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.756 -11.019 1.951 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.019 -11.959 3.270 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.397 -10.883 3.606 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.555 -7.060 3.454 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.984 -8.743 3.838 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.744 -7.901 4.796 1.00 0.00 H new ATOM 123 N GLY A 9 -0.443 -11.401 5.442 1.00 0.00 N ATOM 124 CA GLY A 9 0.070 -12.655 5.967 1.00 0.00 C ATOM 125 C GLY A 9 -0.259 -12.803 7.454 1.00 0.00 C ATOM 126 O GLY A 9 -0.613 -13.889 7.910 1.00 0.00 O ATOM 0 H GLY A 9 0.273 -10.727 5.172 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.359 -13.489 5.411 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.150 -12.699 5.824 1.00 0.00 H new ATOM 130 N LEU A 10 -0.130 -11.694 8.169 1.00 0.00 N ATOM 131 CA LEU A 10 -0.410 -11.687 9.595 1.00 0.00 C ATOM 132 C LEU A 10 -1.924 -11.721 9.813 1.00 0.00 C ATOM 133 O LEU A 10 -2.430 -12.578 10.537 1.00 0.00 O ATOM 134 CB LEU A 10 0.282 -10.501 10.270 1.00 0.00 C ATOM 135 CG LEU A 10 -0.534 -9.766 11.335 1.00 0.00 C ATOM 136 CD1 LEU A 10 -1.548 -8.818 10.691 1.00 0.00 C ATOM 137 CD2 LEU A 10 -1.201 -10.754 12.293 1.00 0.00 C ATOM 0 H LEU A 10 0.164 -10.795 7.787 1.00 0.00 H new ATOM 0 HA LEU A 10 0.001 -12.579 10.069 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.204 -10.857 10.729 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.566 -9.784 9.499 1.00 0.00 H new ATOM 0 HG LEU A 10 0.148 -9.155 11.926 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.115 -8.308 11.470 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.022 -8.081 10.083 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.230 -9.388 10.060 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.775 -10.205 13.040 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.868 -11.410 11.733 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.437 -11.352 12.790 1.00 0.00 H new ATOM 149 N MET A 11 -2.603 -10.780 9.175 1.00 0.00 N ATOM 150 CA MET A 11 -4.049 -10.692 9.291 1.00 0.00 C ATOM 151 C MET A 11 -4.729 -11.851 8.560 1.00 0.00 C ATOM 152 O MET A 11 -5.936 -12.049 8.690 1.00 0.00 O ATOM 153 CB MET A 11 -4.529 -9.364 8.701 1.00 0.00 C ATOM 154 CG MET A 11 -5.138 -8.472 9.784 1.00 0.00 C ATOM 155 SD MET A 11 -6.452 -9.341 10.624 1.00 0.00 S ATOM 156 CE MET A 11 -7.730 -9.247 9.380 1.00 0.00 C ATOM 0 H MET A 11 -2.179 -10.072 8.576 1.00 0.00 H new ATOM 0 HA MET A 11 -4.314 -10.747 10.347 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.693 -8.849 8.228 1.00 0.00 H new ATOM 0 HB3 MET A 11 -5.268 -9.554 7.923 1.00 0.00 H new ATOM 0 HG2 MET A 11 -4.370 -8.178 10.499 1.00 0.00 H new ATOM 0 HG3 MET A 11 -5.524 -7.556 9.337 1.00 0.00 H new ATOM 0 HE1 MET A 11 -8.703 -9.161 9.864 1.00 0.00 H new ATOM 0 HE2 MET A 11 -7.560 -8.375 8.749 1.00 0.00 H new ATOM 0 HE3 MET A 11 -7.708 -10.148 8.767 1.00 0.00 H new TER 166 MET A 11