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 USER MOD Single : A 6 LYS NZ :NH3+ 153:sc= -0.071 (180deg=-0.563) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -4.160 4.382 1.864 1.00 0.00 N ATOM 78 CA SER A 5 -3.124 4.573 2.864 1.00 0.00 C ATOM 79 C SER A 5 -2.900 3.272 3.639 1.00 0.00 C ATOM 80 O SER A 5 -1.777 2.777 3.716 1.00 0.00 O ATOM 81 CB SER A 5 -3.486 5.707 3.825 1.00 0.00 C ATOM 82 OG SER A 5 -2.806 5.589 5.071 1.00 0.00 O ATOM 0 HA SER A 5 -2.202 4.849 2.352 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.238 6.664 3.366 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.562 5.706 3.998 1.00 0.00 H new ATOM 0 HG SER A 5 -3.063 6.332 5.656 1.00 0.00 H new ATOM 88 N LYS A 6 -3.988 2.756 4.193 1.00 0.00 N ATOM 89 CA LYS A 6 -3.924 1.524 4.959 1.00 0.00 C ATOM 90 C LYS A 6 -3.687 0.348 4.008 1.00 0.00 C ATOM 91 O LYS A 6 -2.855 -0.516 4.279 1.00 0.00 O ATOM 92 CB LYS A 6 -5.173 1.367 5.829 1.00 0.00 C ATOM 93 CG LYS A 6 -4.912 0.418 7.000 1.00 0.00 C ATOM 94 CD LYS A 6 -4.398 -0.935 6.504 1.00 0.00 C ATOM 95 CE LYS A 6 -4.785 -2.055 7.471 1.00 0.00 C ATOM 96 NZ LYS A 6 -6.250 -2.266 7.460 1.00 0.00 N ATOM 0 H LYS A 6 -4.918 3.169 4.126 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.082 1.551 5.651 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.481 2.341 6.208 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.996 0.986 5.224 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.183 0.862 7.677 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.831 0.276 7.569 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.808 -1.144 5.516 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.314 -0.900 6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.277 -2.977 7.190 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.455 -1.803 8.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.461 -3.250 7.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.699 -1.622 8.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.621 -2.074 6.508 1.00 0.00 H new ATOM 110 N PHE A 7 -4.432 0.356 2.913 1.00 0.00 N ATOM 111 CA PHE A 7 -4.313 -0.698 1.919 1.00 0.00 C ATOM 112 C PHE A 7 -3.114 -0.454 1.001 1.00 0.00 C ATOM 113 O PHE A 7 -2.477 -1.400 0.542 1.00 0.00 O ATOM 114 CB PHE A 7 -5.595 -0.672 1.085 1.00 0.00 C ATOM 115 CG PHE A 7 -5.552 -1.578 -0.148 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.753 -1.258 -1.200 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.315 -2.704 -0.192 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.713 -2.098 -2.345 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.275 -3.544 -1.336 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.476 -3.223 -2.387 1.00 0.00 C ATOM 0 H PHE A 7 -5.120 1.075 2.692 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.168 -1.660 2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.433 -0.972 1.715 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.788 0.352 0.765 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.148 -0.364 -1.165 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.951 -2.959 0.643 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.078 -1.844 -3.181 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.880 -4.438 -1.371 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.447 -3.862 -3.257 1.00 0.00 H new ATOM 130 N PHE A 8 -2.844 0.821 0.761 1.00 0.00 N ATOM 131 CA PHE A 8 -1.733 1.202 -0.094 1.00 0.00 C ATOM 132 C PHE A 8 -0.409 0.668 0.456 1.00 0.00 C ATOM 133 O PHE A 8 0.378 0.073 -0.279 1.00 0.00 O ATOM 134 CB PHE A 8 -1.685 2.731 -0.110 1.00 0.00 C ATOM 135 CG PHE A 8 -0.646 3.312 -1.072 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.980 3.554 -2.367 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.612 3.583 -0.632 1.00 0.00 C ATOM 138 CE1 PHE A 8 -0.014 4.092 -3.260 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.577 4.121 -1.523 1.00 0.00 C ATOM 140 CZ PHE A 8 1.242 4.364 -2.819 1.00 0.00 C ATOM 0 H PHE A 8 -3.376 1.603 1.144 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.874 0.789 -1.093 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.669 3.112 -0.381 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.472 3.088 0.898 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.978 3.338 -2.717 1.00 0.00 H new ATOM 0 HD2 PHE A 8 0.877 3.389 0.397 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.278 4.285 -4.289 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.576 4.337 -1.173 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.975 4.774 -3.498 1.00 0.00 H new ATOM 150 N ARG A 9 -0.204 0.899 1.744 1.00 0.00 N ATOM 151 CA ARG A 9 1.011 0.449 2.401 1.00 0.00 C ATOM 152 C ARG A 9 0.912 -1.040 2.738 1.00 0.00 C ATOM 153 O ARG A 9 1.929 -1.707 2.928 1.00 0.00 O ATOM 154 CB ARG A 9 1.268 1.240 3.686 1.00 0.00 C ATOM 155 CG ARG A 9 1.990 2.555 3.386 1.00 0.00 C ATOM 156 CD ARG A 9 1.364 3.713 4.164 1.00 0.00 C ATOM 157 NE ARG A 9 0.534 4.540 3.260 1.00 0.00 N ATOM 158 CZ ARG A 9 1.023 5.479 2.439 1.00 0.00 C ATOM 159 NH1 ARG A 9 2.340 5.717 2.403 1.00 0.00 N ATOM 160 NH2 ARG A 9 0.193 6.180 1.654 1.00 0.00 N ATOM 0 H ARG A 9 -0.859 1.392 2.351 1.00 0.00 H new ATOM 0 HA ARG A 9 1.841 0.615 1.714 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.321 1.447 4.185 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.866 0.641 4.372 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.044 2.463 3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.945 2.763 2.317 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.753 3.326 4.979 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.146 4.324 4.614 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.474 4.385 3.262 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.971 5.183 3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.712 6.432 1.778 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.810 5.998 1.682 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.565 6.895 1.029 1.00 0.00 H new ATOM 174 N ASP A 10 -0.322 -1.518 2.801 1.00 0.00 N ATOM 175 CA ASP A 10 -0.568 -2.917 3.112 1.00 0.00 C ATOM 176 C ASP A 10 0.092 -3.794 2.046 1.00 0.00 C ATOM 177 O ASP A 10 0.269 -4.995 2.248 1.00 0.00 O ATOM 178 CB ASP A 10 -2.066 -3.226 3.117 1.00 0.00 C ATOM 179 CG ASP A 10 -2.421 -4.704 3.279 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.229 -5.213 4.405 1.00 0.00 O ATOM 181 OD2 ASP A 10 -2.876 -5.292 2.275 1.00 0.00 O ATOM 0 H ASP A 10 -1.162 -0.962 2.642 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.155 -3.121 4.100 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.535 -2.665 3.925 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.499 -2.864 2.185 1.00 0.00 H new ATOM 186 N PHE A 11 0.437 -3.161 0.934 1.00 0.00 N ATOM 187 CA PHE A 11 1.072 -3.870 -0.164 1.00 0.00 C ATOM 188 C PHE A 11 2.482 -3.334 -0.419 1.00 0.00 C ATOM 189 O PHE A 11 3.399 -4.101 -0.712 1.00 0.00 O ATOM 190 CB PHE A 11 0.215 -3.629 -1.407 1.00 0.00 C ATOM 191 CG PHE A 11 0.943 -3.897 -2.726 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.916 -3.046 -3.151 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.617 -4.984 -3.474 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.592 -3.294 -4.375 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.293 -5.233 -4.698 1.00 0.00 C ATOM 196 CZ PHE A 11 2.266 -4.382 -5.123 1.00 0.00 C ATOM 0 H PHE A 11 0.289 -2.165 0.770 1.00 0.00 H new ATOM 0 HA PHE A 11 1.153 -4.930 0.075 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.668 -4.265 -1.356 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.135 -2.597 -1.400 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.174 -2.182 -2.557 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.156 -5.659 -3.137 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.365 -2.619 -4.712 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.035 -6.098 -5.291 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.779 -4.571 -6.054 1.00 0.00 H new ATOM 206 N ILE A 12 2.612 -2.021 -0.298 1.00 0.00 N ATOM 207 CA ILE A 12 3.895 -1.373 -0.512 1.00 0.00 C ATOM 208 C ILE A 12 4.972 -2.104 0.291 1.00 0.00 C ATOM 209 O ILE A 12 6.043 -2.406 -0.231 1.00 0.00 O ATOM 210 CB ILE A 12 3.800 0.122 -0.195 1.00 0.00 C ATOM 211 CG1 ILE A 12 4.499 0.955 -1.272 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.343 0.421 1.203 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.500 1.858 -2.000 1.00 0.00 C ATOM 0 H ILE A 12 1.850 -1.388 -0.054 1.00 0.00 H new ATOM 0 HA ILE A 12 4.182 -1.436 -1.562 1.00 0.00 H new ATOM 0 HB ILE A 12 2.748 0.407 -0.199 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.280 1.564 -0.816 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.987 0.294 -1.989 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.264 1.490 1.403 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.764 -0.131 1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.388 0.118 1.260 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.022 2.439 -2.760 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.734 1.245 -2.475 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.032 2.534 -1.284 1.00 0.00 H new ATOM 225 N LEU A 13 4.649 -2.368 1.549 1.00 0.00 N ATOM 226 CA LEU A 13 5.576 -3.059 2.430 1.00 0.00 C ATOM 227 C LEU A 13 6.116 -4.302 1.721 1.00 0.00 C ATOM 228 O LEU A 13 7.245 -4.721 1.972 1.00 0.00 O ATOM 229 CB LEU A 13 4.911 -3.359 3.776 1.00 0.00 C ATOM 230 CG LEU A 13 4.035 -4.612 3.827 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.666 -4.964 5.269 1.00 0.00 C ATOM 232 CD2 LEU A 13 2.796 -4.450 2.942 1.00 0.00 C ATOM 0 H LEU A 13 3.759 -2.116 1.979 1.00 0.00 H new ATOM 0 HA LEU A 13 6.432 -2.424 2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.691 -3.455 4.531 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.300 -2.501 4.056 1.00 0.00 H new ATOM 0 HG LEU A 13 4.610 -5.448 3.428 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.043 -5.858 5.277 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.574 -5.149 5.842 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.117 -4.136 5.717 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.190 -5.354 2.996 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.210 -3.599 3.289 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.105 -4.281 1.910 1.00 0.00 H new