USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 SER OG : rot 180:sc= -0.0181 USER MOD Single : A 6 LYS NZ :NH3+ 157:sc= -0.0292 (180deg=-0.315) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -4.160 4.453 1.746 1.00 0.00 N ATOM 78 CA SER A 5 -3.143 4.666 2.761 1.00 0.00 C ATOM 79 C SER A 5 -2.910 3.374 3.547 1.00 0.00 C ATOM 80 O SER A 5 -1.769 2.943 3.715 1.00 0.00 O ATOM 81 CB SER A 5 -3.540 5.799 3.710 1.00 0.00 C ATOM 82 OG SER A 5 -4.806 5.566 4.321 1.00 0.00 O ATOM 0 HA SER A 5 -2.217 4.953 2.262 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.779 5.908 4.483 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.571 6.739 3.159 1.00 0.00 H new ATOM 0 HG SER A 5 -5.022 6.311 4.920 1.00 0.00 H new ATOM 88 N LYS A 6 -4.007 2.792 4.007 1.00 0.00 N ATOM 89 CA LYS A 6 -3.936 1.558 4.771 1.00 0.00 C ATOM 90 C LYS A 6 -3.697 0.386 3.817 1.00 0.00 C ATOM 91 O LYS A 6 -2.860 -0.475 4.084 1.00 0.00 O ATOM 92 CB LYS A 6 -5.182 1.396 5.645 1.00 0.00 C ATOM 93 CG LYS A 6 -4.886 0.520 6.864 1.00 0.00 C ATOM 94 CD LYS A 6 -4.385 -0.861 6.438 1.00 0.00 C ATOM 95 CE LYS A 6 -4.721 -1.916 7.494 1.00 0.00 C ATOM 96 NZ LYS A 6 -6.175 -2.190 7.511 1.00 0.00 N ATOM 0 H LYS A 6 -4.951 3.152 3.865 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.093 1.585 5.461 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.531 2.375 5.972 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.986 0.951 5.059 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.138 1.005 7.491 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.788 0.414 7.467 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.837 -1.138 5.486 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.307 -0.828 6.282 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.174 -2.835 7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.399 -1.571 8.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.346 -3.133 7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.657 -1.472 8.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.546 -2.158 6.540 1.00 0.00 H new ATOM 110 N PHE A 7 -4.447 0.391 2.725 1.00 0.00 N ATOM 111 CA PHE A 7 -4.327 -0.661 1.730 1.00 0.00 C ATOM 112 C PHE A 7 -3.085 -0.456 0.862 1.00 0.00 C ATOM 113 O PHE A 7 -2.577 -1.402 0.264 1.00 0.00 O ATOM 114 CB PHE A 7 -5.573 -0.584 0.845 1.00 0.00 C ATOM 115 CG PHE A 7 -5.473 -1.404 -0.443 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.633 -1.012 -1.436 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.225 -2.528 -0.592 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.541 -1.774 -2.631 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.133 -3.289 -1.786 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.293 -2.897 -2.782 1.00 0.00 C ATOM 0 H PHE A 7 -5.140 1.107 2.507 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.237 -1.630 2.222 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.434 -0.929 1.417 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.759 0.458 0.586 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.035 -0.121 -1.317 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.892 -2.841 0.198 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.873 -1.461 -3.420 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.731 -4.181 -1.904 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.224 -3.477 -3.691 1.00 0.00 H new ATOM 130 N PHE A 8 -2.631 0.789 0.820 1.00 0.00 N ATOM 131 CA PHE A 8 -1.457 1.131 0.034 1.00 0.00 C ATOM 132 C PHE A 8 -0.186 0.569 0.674 1.00 0.00 C ATOM 133 O PHE A 8 0.628 -0.058 -0.002 1.00 0.00 O ATOM 134 CB PHE A 8 -1.368 2.658 0.005 1.00 0.00 C ATOM 135 CG PHE A 8 -0.389 3.205 -1.035 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.745 3.249 -2.347 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.838 3.648 -0.648 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.164 3.756 -3.313 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.747 4.155 -1.614 1.00 0.00 C ATOM 140 CZ PHE A 8 1.391 4.199 -2.926 1.00 0.00 C ATOM 0 H PHE A 8 -3.055 1.572 1.317 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.544 0.710 -0.968 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.359 3.066 -0.194 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.070 3.013 0.992 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.719 2.898 -2.654 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.121 3.614 0.394 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.119 3.790 -4.355 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.721 4.506 -1.307 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.082 4.585 -3.660 1.00 0.00 H new ATOM 150 N ARG A 9 -0.056 0.815 1.969 1.00 0.00 N ATOM 151 CA ARG A 9 1.102 0.342 2.708 1.00 0.00 C ATOM 152 C ARG A 9 0.956 -1.148 3.028 1.00 0.00 C ATOM 153 O ARG A 9 1.943 -1.825 3.310 1.00 0.00 O ATOM 154 CB ARG A 9 1.280 1.121 4.012 1.00 0.00 C ATOM 155 CG ARG A 9 2.524 2.010 3.954 1.00 0.00 C ATOM 156 CD ARG A 9 2.431 3.009 2.799 1.00 0.00 C ATOM 157 NE ARG A 9 2.112 4.357 3.320 1.00 0.00 N ATOM 158 CZ ARG A 9 2.957 5.102 4.045 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.179 4.635 4.339 1.00 0.00 N ATOM 160 NH2 ARG A 9 2.583 6.314 4.476 1.00 0.00 N ATOM 0 H ARG A 9 -0.734 1.336 2.526 1.00 0.00 H new ATOM 0 HA ARG A 9 1.980 0.499 2.082 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.398 1.735 4.196 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.364 0.425 4.847 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.636 2.547 4.896 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.413 1.391 3.833 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.374 3.035 2.253 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.663 2.692 2.094 1.00 0.00 H new ATOM 0 HE ARG A 9 1.191 4.743 3.114 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.465 3.713 4.011 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.823 5.202 4.891 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.654 6.671 4.252 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.227 6.880 5.028 1.00 0.00 H new ATOM 174 N ASP A 10 -0.284 -1.613 2.973 1.00 0.00 N ATOM 175 CA ASP A 10 -0.573 -3.009 3.253 1.00 0.00 C ATOM 176 C ASP A 10 0.072 -3.885 2.176 1.00 0.00 C ATOM 177 O ASP A 10 0.212 -5.094 2.355 1.00 0.00 O ATOM 178 CB ASP A 10 -2.079 -3.274 3.238 1.00 0.00 C ATOM 179 CG ASP A 10 -2.787 -3.050 4.576 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.125 -2.504 5.485 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.975 -3.430 4.660 1.00 0.00 O ATOM 0 H ASP A 10 -1.100 -1.047 2.739 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.176 -3.244 4.241 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.539 -2.630 2.488 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.249 -4.303 2.922 1.00 0.00 H new ATOM 186 N PHE A 11 0.447 -3.240 1.081 1.00 0.00 N ATOM 187 CA PHE A 11 1.074 -3.945 -0.024 1.00 0.00 C ATOM 188 C PHE A 11 2.390 -3.276 -0.426 1.00 0.00 C ATOM 189 O PHE A 11 3.388 -3.955 -0.661 1.00 0.00 O ATOM 190 CB PHE A 11 0.102 -3.880 -1.204 1.00 0.00 C ATOM 191 CG PHE A 11 0.756 -4.127 -2.565 1.00 0.00 C ATOM 192 CD1 PHE A 11 0.899 -5.397 -3.030 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.196 -3.076 -3.308 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.507 -5.626 -4.292 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.803 -3.307 -4.571 1.00 0.00 C ATOM 196 CZ PHE A 11 1.947 -4.577 -5.037 1.00 0.00 C ATOM 0 H PHE A 11 0.329 -2.237 0.935 1.00 0.00 H new ATOM 0 HA PHE A 11 1.294 -4.972 0.267 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.687 -4.617 -1.053 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.375 -2.900 -1.214 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.550 -6.231 -2.439 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.084 -2.068 -2.938 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.620 -6.635 -4.661 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.151 -2.473 -5.163 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.410 -4.752 -5.997 1.00 0.00 H new ATOM 206 N ILE A 12 2.348 -1.954 -0.493 1.00 0.00 N ATOM 207 CA ILE A 12 3.526 -1.186 -0.862 1.00 0.00 C ATOM 208 C ILE A 12 4.720 -1.661 -0.032 1.00 0.00 C ATOM 209 O ILE A 12 5.832 -1.770 -0.544 1.00 0.00 O ATOM 210 CB ILE A 12 3.248 0.313 -0.738 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.300 0.789 -1.841 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.552 1.114 -0.719 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.078 1.187 -3.098 1.00 0.00 C ATOM 0 H ILE A 12 1.518 -1.395 -0.298 1.00 0.00 H new ATOM 0 HA ILE A 12 3.778 -1.355 -1.909 1.00 0.00 H new ATOM 0 HB ILE A 12 2.748 0.489 0.215 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.591 -0.003 -2.083 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.719 1.639 -1.484 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.325 2.176 -0.630 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.159 0.800 0.130 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.102 0.936 -1.643 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.381 1.521 -3.867 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.769 1.995 -2.858 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.639 0.328 -3.466 1.00 0.00 H new ATOM 225 N LEU A 13 4.448 -1.929 1.236 1.00 0.00 N ATOM 226 CA LEU A 13 5.487 -2.390 2.143 1.00 0.00 C ATOM 227 C LEU A 13 6.257 -3.538 1.488 1.00 0.00 C ATOM 228 O LEU A 13 7.436 -3.742 1.772 1.00 0.00 O ATOM 229 CB LEU A 13 4.889 -2.749 3.504 1.00 0.00 C ATOM 230 CG LEU A 13 4.332 -4.167 3.640 1.00 0.00 C ATOM 231 CD1 LEU A 13 4.010 -4.494 5.100 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.120 -4.370 2.727 1.00 0.00 C ATOM 0 H LEU A 13 3.524 -1.836 1.658 1.00 0.00 H new ATOM 0 HA LEU A 13 6.205 -1.593 2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.657 -2.607 4.265 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.088 -2.043 3.724 1.00 0.00 H new ATOM 0 HG LEU A 13 5.102 -4.868 3.316 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.616 -5.508 5.167 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.918 -4.417 5.699 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.267 -3.790 5.475 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.743 -5.386 2.843 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.338 -3.660 2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.414 -4.208 1.690 1.00 0.00 H new