USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 65 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 16 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0154) USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 9 29.340 19.946 29.184 1.00 0.00 N ATOM 122 CA PRO A 9 30.325 19.602 30.217 1.00 0.00 C ATOM 123 C PRO A 9 29.690 19.578 31.622 1.00 0.00 C ATOM 124 O PRO A 9 28.578 20.095 31.781 1.00 0.00 O ATOM 125 CB PRO A 9 31.401 20.692 30.106 1.00 0.00 C ATOM 126 CG PRO A 9 30.632 21.912 29.619 1.00 0.00 C ATOM 127 CD PRO A 9 29.602 21.293 28.681 1.00 0.00 C ATOM 0 HA PRO A 9 30.736 18.603 30.071 1.00 0.00 H new ATOM 0 HB2 PRO A 9 31.882 20.879 31.066 1.00 0.00 H new ATOM 0 HB3 PRO A 9 32.187 20.409 29.406 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.161 22.451 30.441 1.00 0.00 H new ATOM 0 HG3 PRO A 9 31.279 22.621 29.102 1.00 0.00 H new ATOM 0 HD2 PRO A 9 28.687 21.886 28.664 1.00 0.00 H new ATOM 0 HD3 PRO A 9 29.979 21.259 27.659 1.00 0.00 H new ATOM 135 N PRO A 10 30.364 19.033 32.656 1.00 0.00 N ATOM 136 CA PRO A 10 29.860 19.025 34.034 1.00 0.00 C ATOM 137 C PRO A 10 29.736 20.432 34.646 1.00 0.00 C ATOM 138 O PRO A 10 30.197 21.425 34.077 1.00 0.00 O ATOM 139 CB PRO A 10 30.838 18.141 34.819 1.00 0.00 C ATOM 140 CG PRO A 10 32.144 18.257 34.038 1.00 0.00 C ATOM 141 CD PRO A 10 31.670 18.384 32.592 1.00 0.00 C ATOM 0 HA PRO A 10 28.842 18.637 34.068 1.00 0.00 H new ATOM 0 HB2 PRO A 10 30.954 18.488 35.846 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.492 17.108 34.868 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.725 19.125 34.350 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.778 17.382 34.179 1.00 0.00 H new ATOM 0 HD2 PRO A 10 32.371 18.974 32.001 1.00 0.00 H new ATOM 0 HD3 PRO A 10 31.597 17.406 32.117 1.00 0.00 H new ATOM 149 N GLU A 11 29.143 20.502 35.844 1.00 0.00 N ATOM 150 CA GLU A 11 28.994 21.715 36.668 1.00 0.00 C ATOM 151 C GLU A 11 28.098 22.795 36.024 1.00 0.00 C ATOM 152 O GLU A 11 28.588 23.748 35.407 1.00 0.00 O ATOM 153 CB GLU A 11 30.371 22.271 37.100 1.00 0.00 C ATOM 154 CG GLU A 11 31.358 21.243 37.671 1.00 0.00 C ATOM 155 CD GLU A 11 30.886 20.640 38.991 1.00 0.00 C ATOM 156 OE1 GLU A 11 29.965 19.786 38.999 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.445 21.005 40.050 1.00 0.00 O ATOM 0 H GLU A 11 28.735 19.680 36.288 1.00 0.00 H new ATOM 0 HA GLU A 11 28.462 21.410 37.569 1.00 0.00 H new ATOM 0 HB2 GLU A 11 30.834 22.751 36.238 1.00 0.00 H new ATOM 0 HB3 GLU A 11 30.210 23.047 37.849 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.505 20.444 36.944 1.00 0.00 H new ATOM 0 HG3 GLU A 11 32.327 21.720 37.820 1.00 0.00 H new ATOM 164 N PHE A 12 26.773 22.649 36.152 1.00 0.00 N ATOM 165 CA PHE A 12 25.762 23.576 35.617 1.00 0.00 C ATOM 166 C PHE A 12 24.434 23.544 36.402 1.00 0.00 C ATOM 167 O PHE A 12 23.927 22.475 36.754 1.00 0.00 O ATOM 168 CB PHE A 12 25.499 23.260 34.130 1.00 0.00 C ATOM 169 CG PHE A 12 25.168 21.809 33.798 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.206 20.873 33.637 1.00 0.00 C ATOM 171 CD2 PHE A 12 23.834 21.395 33.620 1.00 0.00 C ATOM 172 CE1 PHE A 12 25.923 19.542 33.289 1.00 0.00 C ATOM 173 CE2 PHE A 12 23.552 20.057 33.285 1.00 0.00 C ATOM 174 CZ PHE A 12 24.595 19.134 33.103 1.00 0.00 C ATOM 0 H PHE A 12 26.360 21.858 36.646 1.00 0.00 H new ATOM 0 HA PHE A 12 26.167 24.582 35.725 1.00 0.00 H new ATOM 0 HB2 PHE A 12 24.675 23.886 33.787 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.380 23.550 33.557 1.00 0.00 H new ATOM 0 HD1 PHE A 12 27.231 21.181 33.782 1.00 0.00 H new ATOM 0 HD2 PHE A 12 23.028 22.103 33.740 1.00 0.00 H new ATOM 0 HE1 PHE A 12 26.728 18.833 33.165 1.00 0.00 H new ATOM 0 HE2 PHE A 12 22.527 19.738 33.167 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.375 18.115 32.821 1.00 0.00 H new ATOM 184 N LEU A 13 23.834 24.725 36.609 1.00 0.00 N ATOM 185 CA LEU A 13 22.557 24.949 37.322 1.00 0.00 C ATOM 186 C LEU A 13 21.549 25.797 36.505 1.00 0.00 C ATOM 187 O LEU A 13 20.550 26.288 37.041 1.00 0.00 O ATOM 188 CB LEU A 13 22.875 25.587 38.696 1.00 0.00 C ATOM 189 CG LEU A 13 23.389 24.579 39.742 1.00 0.00 C ATOM 190 CD1 LEU A 13 24.122 25.304 40.866 1.00 0.00 C ATOM 191 CD2 LEU A 13 22.220 23.804 40.354 1.00 0.00 C ATOM 0 H LEU A 13 24.242 25.596 36.269 1.00 0.00 H new ATOM 0 HA LEU A 13 22.060 23.990 37.466 1.00 0.00 H new ATOM 0 HB2 LEU A 13 23.622 26.369 38.560 1.00 0.00 H new ATOM 0 HB3 LEU A 13 21.976 26.069 39.080 1.00 0.00 H new ATOM 0 HG LEU A 13 24.069 23.892 39.237 1.00 0.00 H new ATOM 0 HD11 LEU A 13 24.478 24.577 41.596 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.970 25.850 40.454 1.00 0.00 H new ATOM 0 HD13 LEU A 13 23.442 26.003 41.352 1.00 0.00 H new ATOM 0 HD21 LEU A 13 22.599 23.096 41.091 1.00 0.00 H new ATOM 0 HD22 LEU A 13 21.536 24.500 40.838 1.00 0.00 H new ATOM 0 HD23 LEU A 13 21.692 23.263 39.569 1.00 0.00 H new ATOM 203 N PHE A 14 21.820 26.008 35.216 1.00 0.00 N ATOM 204 CA PHE A 14 21.025 26.806 34.274 1.00 0.00 C ATOM 205 C PHE A 14 21.237 26.292 32.840 1.00 0.00 C ATOM 206 O PHE A 14 22.268 25.681 32.555 1.00 0.00 O ATOM 207 CB PHE A 14 21.414 28.290 34.411 1.00 0.00 C ATOM 208 CG PHE A 14 22.907 28.576 34.434 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.614 28.773 33.233 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.595 28.632 35.664 1.00 0.00 C ATOM 211 CE1 PHE A 14 25.001 29.009 33.260 1.00 0.00 C ATOM 212 CE2 PHE A 14 24.978 28.875 35.690 1.00 0.00 C ATOM 213 CZ PHE A 14 25.683 29.059 34.488 1.00 0.00 C ATOM 0 H PHE A 14 22.646 25.605 34.774 1.00 0.00 H new ATOM 0 HA PHE A 14 19.964 26.708 34.504 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.969 28.842 33.583 1.00 0.00 H new ATOM 0 HB3 PHE A 14 20.973 28.680 35.328 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.091 28.743 32.289 1.00 0.00 H new ATOM 0 HD2 PHE A 14 23.056 28.488 36.589 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.542 29.152 32.336 1.00 0.00 H new ATOM 0 HE2 PHE A 14 25.500 28.921 36.634 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.748 29.239 34.508 1.00 0.00 H new ATOM 223 N GLY A 15 20.284 26.554 31.944 1.00 0.00 N ATOM 224 CA GLY A 15 20.354 26.188 30.520 1.00 0.00 C ATOM 225 C GLY A 15 19.201 25.326 29.994 1.00 0.00 C ATOM 226 O GLY A 15 19.136 25.084 28.792 1.00 0.00 O ATOM 0 H GLY A 15 19.420 27.038 32.190 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.396 27.104 29.931 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.289 25.655 30.347 1.00 0.00 H new ATOM 230 N LYS A 16 18.300 24.844 30.862 1.00 0.00 N ATOM 231 CA LYS A 16 17.215 23.888 30.532 1.00 0.00 C ATOM 232 C LYS A 16 17.698 22.725 29.626 1.00 0.00 C ATOM 233 O LYS A 16 17.230 22.581 28.492 1.00 0.00 O ATOM 234 CB LYS A 16 15.958 24.615 29.999 1.00 0.00 C ATOM 235 CG LYS A 16 15.167 25.375 31.083 1.00 0.00 C ATOM 236 CD LYS A 16 15.664 26.792 31.412 1.00 0.00 C ATOM 237 CE LYS A 16 15.424 27.825 30.304 1.00 0.00 C ATOM 238 NZ LYS A 16 13.987 28.099 30.068 1.00 0.00 N ATOM 0 H LYS A 16 18.300 25.113 31.846 1.00 0.00 H new ATOM 0 HA LYS A 16 16.912 23.407 31.462 1.00 0.00 H new ATOM 0 HB2 LYS A 16 16.259 25.319 29.223 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.300 23.884 29.529 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.126 25.441 30.766 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.184 24.784 31.999 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.171 27.134 32.322 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.732 26.748 31.625 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.927 28.755 30.567 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.877 27.469 29.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.889 28.864 29.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.525 27.240 29.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.537 28.386 30.961 1.00 0.00 H new