USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 hydrogens (0 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 Single : A 5 GLN : amide:sc=-0.00485 X(o=-0.0048,f=-0.0048) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.448 -7.794 -0.118 1.00 0.00 N ATOM 57 CA GLU A 4 -7.000 -7.967 -0.054 1.00 0.00 C ATOM 58 C GLU A 4 -6.292 -7.038 -1.036 1.00 0.00 C ATOM 59 O GLU A 4 -5.186 -6.568 -0.772 1.00 0.00 O ATOM 60 CB GLU A 4 -6.627 -9.420 -0.350 1.00 0.00 C ATOM 61 CG GLU A 4 -6.567 -10.297 0.890 1.00 0.00 C ATOM 62 CD GLU A 4 -5.151 -10.500 1.393 1.00 0.00 C ATOM 63 OE1 GLU A 4 -4.490 -11.456 0.934 1.00 0.00 O ATOM 64 OE2 GLU A 4 -4.703 -9.705 2.245 1.00 0.00 O ATOM 0 HA GLU A 4 -6.675 -7.712 0.955 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.354 -9.838 -1.046 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.658 -9.443 -0.849 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.168 -9.845 1.679 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.012 -11.267 0.666 1.00 0.00 H new ATOM 71 N GLN A 5 -6.937 -6.779 -2.168 1.00 0.00 N ATOM 72 CA GLN A 5 -6.367 -5.906 -3.188 1.00 0.00 C ATOM 73 C GLN A 5 -6.281 -4.468 -2.688 1.00 0.00 C ATOM 74 O GLN A 5 -5.345 -3.740 -3.019 1.00 0.00 O ATOM 75 CB GLN A 5 -7.203 -5.966 -4.468 1.00 0.00 C ATOM 76 CG GLN A 5 -7.370 -7.372 -5.021 1.00 0.00 C ATOM 77 CD GLN A 5 -6.082 -7.926 -5.600 1.00 0.00 C ATOM 78 OE1 GLN A 5 -5.667 -7.545 -6.695 1.00 0.00 O ATOM 79 NE2 GLN A 5 -5.444 -8.830 -4.866 1.00 0.00 N ATOM 0 H GLN A 5 -7.854 -7.160 -2.402 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.358 -6.256 -3.406 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.188 -5.544 -4.269 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.735 -5.339 -5.227 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.721 -8.032 -4.227 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.139 -7.366 -5.794 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.825 -9.116 -3.964 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.573 -9.239 -5.204 1.00 0.00 H new ATOM 88 N ARG A 6 -7.263 -4.065 -1.889 1.00 0.00 N ATOM 89 CA ARG A 6 -7.297 -2.713 -1.343 1.00 0.00 C ATOM 90 C ARG A 6 -6.124 -2.482 -0.398 1.00 0.00 C ATOM 91 O ARG A 6 -5.466 -1.443 -0.450 1.00 0.00 O ATOM 92 CB ARG A 6 -8.615 -2.471 -0.607 1.00 0.00 C ATOM 93 CG ARG A 6 -9.093 -1.029 -0.674 1.00 0.00 C ATOM 94 CD ARG A 6 -10.113 -0.726 0.413 1.00 0.00 C ATOM 95 NE ARG A 6 -9.620 0.265 1.366 1.00 0.00 N ATOM 96 CZ ARG A 6 -9.607 1.576 1.133 1.00 0.00 C ATOM 97 NH1 ARG A 6 -10.058 2.056 -0.020 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.143 2.408 2.055 1.00 0.00 N ATOM 0 H ARG A 6 -8.045 -4.655 -1.605 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.218 -2.010 -2.172 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.382 -3.119 -1.030 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.496 -2.758 0.438 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.241 -0.357 -0.571 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.534 -0.836 -1.652 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.033 -0.362 -0.045 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.362 -1.646 0.943 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.265 -0.067 2.263 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.417 1.420 -0.732 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.046 3.061 -0.194 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.796 2.044 2.942 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.133 3.412 1.877 1.00 0.00 H new ATOM 112 N ALA A 7 -5.867 -3.459 0.463 1.00 0.00 N ATOM 113 CA ALA A 7 -4.770 -3.367 1.419 1.00 0.00 C ATOM 114 C ALA A 7 -3.442 -3.149 0.705 1.00 0.00 C ATOM 115 O ALA A 7 -2.543 -2.492 1.229 1.00 0.00 O ATOM 116 CB ALA A 7 -4.711 -4.622 2.276 1.00 0.00 C ATOM 0 H ALA A 7 -6.404 -4.325 0.519 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.952 -2.508 2.065 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.887 -4.540 2.985 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.649 -4.735 2.820 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.555 -5.492 1.638 1.00 0.00 H new ATOM 122 N ILE A 8 -3.328 -3.703 -0.498 1.00 0.00 N ATOM 123 CA ILE A 8 -2.113 -3.572 -1.291 1.00 0.00 C ATOM 124 C ILE A 8 -2.027 -2.197 -1.941 1.00 0.00 C ATOM 125 O ILE A 8 -1.052 -1.468 -1.756 1.00 0.00 O ATOM 126 CB ILE A 8 -2.045 -4.650 -2.388 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.269 -6.037 -1.783 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.709 -4.590 -3.111 1.00 0.00 C ATOM 129 CD1 ILE A 8 -2.698 -7.076 -2.797 1.00 0.00 C ATOM 0 H ILE A 8 -4.065 -4.248 -0.945 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.272 -3.701 -0.609 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.835 -4.458 -3.114 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.348 -6.368 -1.303 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.028 -5.967 -1.004 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.678 -5.359 -3.883 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.588 -3.609 -3.571 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.098 -4.759 -2.398 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.839 -8.035 -2.298 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.635 -6.767 -3.260 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.930 -7.175 -3.564 1.00 0.00 H new ATOM 141 N ARG A 9 -3.055 -1.853 -2.706 1.00 0.00 N ATOM 142 CA ARG A 9 -3.107 -0.566 -3.394 1.00 0.00 C ATOM 143 C ARG A 9 -2.890 0.590 -2.422 1.00 0.00 C ATOM 144 O ARG A 9 -2.312 1.615 -2.783 1.00 0.00 O ATOM 145 CB ARG A 9 -4.449 -0.402 -4.110 1.00 0.00 C ATOM 146 CG ARG A 9 -4.326 0.201 -5.501 1.00 0.00 C ATOM 147 CD ARG A 9 -5.210 -0.522 -6.507 1.00 0.00 C ATOM 148 NE ARG A 9 -6.380 0.270 -6.876 1.00 0.00 N ATOM 149 CZ ARG A 9 -6.319 1.412 -7.556 1.00 0.00 C ATOM 150 NH1 ARG A 9 -5.147 1.901 -7.942 1.00 0.00 N ATOM 151 NH2 ARG A 9 -7.433 2.068 -7.851 1.00 0.00 N ATOM 0 H ARG A 9 -3.867 -2.448 -2.867 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.303 -0.547 -4.130 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.932 -1.376 -4.187 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.099 0.230 -3.505 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.601 1.255 -5.466 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.287 0.153 -5.828 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.630 -0.750 -7.401 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.535 -1.474 -6.086 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.299 -0.073 -6.596 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.287 1.401 -7.718 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.107 2.777 -8.463 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.336 1.697 -7.557 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.386 2.944 -8.372 1.00 0.00 H new ATOM 165 N LEU A 10 -3.355 0.418 -1.189 1.00 0.00 N ATOM 166 CA LEU A 10 -3.209 1.451 -0.169 1.00 0.00 C ATOM 167 C LEU A 10 -1.870 1.320 0.550 1.00 0.00 C ATOM 168 O LEU A 10 -1.306 2.310 1.016 1.00 0.00 O ATOM 169 CB LEU A 10 -4.357 1.371 0.840 1.00 0.00 C ATOM 170 CG LEU A 10 -4.369 0.115 1.715 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.415 0.272 2.889 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.779 -0.175 2.205 1.00 0.00 C ATOM 0 H LEU A 10 -3.835 -0.424 -0.872 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.241 2.422 -0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.311 2.246 1.489 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.301 1.426 0.298 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.033 -0.729 1.113 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.437 -0.631 3.499 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.403 0.433 2.517 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.720 1.126 3.494 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.771 -1.071 2.826 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.141 0.670 2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.436 -0.332 1.350 1.00 0.00 H new ATOM 184 N ALA A 11 -1.365 0.092 0.637 1.00 0.00 N ATOM 185 CA ALA A 11 -0.092 -0.164 1.298 1.00 0.00 C ATOM 186 C ALA A 11 1.078 0.248 0.411 1.00 0.00 C ATOM 187 O ALA A 11 1.943 1.020 0.826 1.00 0.00 O ATOM 188 CB ALA A 11 0.022 -1.633 1.674 1.00 0.00 C ATOM 0 H ALA A 11 -1.819 -0.739 0.258 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.056 0.436 2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.978 -1.809 2.167 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.790 -1.899 2.351 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.040 -2.245 0.774 1.00 0.00 H new