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= -0.172 USER MOD Single : A 6 LYS NZ :NH3+ 149:sc= -0.275 (180deg=-1.18!) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -4.109 4.410 1.679 1.00 0.00 N ATOM 78 CA SER A 5 -3.096 4.611 2.701 1.00 0.00 C ATOM 79 C SER A 5 -2.892 3.320 3.497 1.00 0.00 C ATOM 80 O SER A 5 -1.779 2.801 3.572 1.00 0.00 O ATOM 81 CB SER A 5 -3.478 5.758 3.639 1.00 0.00 C ATOM 82 OG SER A 5 -4.723 5.521 4.291 1.00 0.00 O ATOM 0 HA SER A 5 -2.162 4.878 2.207 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.696 5.891 4.387 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.537 6.687 3.071 1.00 0.00 H new ATOM 0 HG SER A 5 -4.931 6.274 4.882 1.00 0.00 H new ATOM 88 N LYS A 6 -3.985 2.839 4.071 1.00 0.00 N ATOM 89 CA LYS A 6 -3.942 1.619 4.859 1.00 0.00 C ATOM 90 C LYS A 6 -3.669 0.430 3.935 1.00 0.00 C ATOM 91 O LYS A 6 -2.841 -0.426 4.245 1.00 0.00 O ATOM 92 CB LYS A 6 -5.217 1.471 5.691 1.00 0.00 C ATOM 93 CG LYS A 6 -4.987 0.548 6.888 1.00 0.00 C ATOM 94 CD LYS A 6 -4.430 -0.805 6.438 1.00 0.00 C ATOM 95 CE LYS A 6 -4.821 -1.913 7.420 1.00 0.00 C ATOM 96 NZ LYS A 6 -6.293 -2.022 7.519 1.00 0.00 N ATOM 0 H LYS A 6 -4.906 3.272 4.006 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.124 1.660 5.578 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.543 2.451 6.040 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.018 1.072 5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.293 1.017 7.586 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.925 0.399 7.423 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.807 -1.045 5.444 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.344 -0.748 6.362 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.401 -2.864 7.091 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.399 -1.702 8.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.555 -3.008 7.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.636 -1.410 8.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.724 -1.724 6.621 1.00 0.00 H new ATOM 110 N PHE A 7 -4.382 0.415 2.818 1.00 0.00 N ATOM 111 CA PHE A 7 -4.227 -0.656 1.847 1.00 0.00 C ATOM 112 C PHE A 7 -2.952 -0.468 1.022 1.00 0.00 C ATOM 113 O PHE A 7 -2.257 -1.435 0.716 1.00 0.00 O ATOM 114 CB PHE A 7 -5.438 -0.591 0.914 1.00 0.00 C ATOM 115 CG PHE A 7 -5.364 -1.558 -0.270 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.464 -1.343 -1.267 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.197 -2.631 -0.324 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.395 -2.241 -2.366 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.128 -3.528 -1.423 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.229 -3.314 -2.421 1.00 0.00 C ATOM 0 H PHE A 7 -5.068 1.126 2.564 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.158 -1.616 2.359 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.339 -0.805 1.489 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.537 0.426 0.534 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.802 -0.490 -1.223 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.911 -2.801 0.468 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.680 -2.072 -3.158 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.790 -4.380 -1.466 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.177 -3.996 -3.257 1.00 0.00 H new ATOM 130 N PHE A 8 -2.683 0.785 0.685 1.00 0.00 N ATOM 131 CA PHE A 8 -1.504 1.113 -0.098 1.00 0.00 C ATOM 132 C PHE A 8 -0.235 0.584 0.572 1.00 0.00 C ATOM 133 O PHE A 8 0.633 0.019 -0.090 1.00 0.00 O ATOM 134 CB PHE A 8 -1.428 2.639 -0.176 1.00 0.00 C ATOM 135 CG PHE A 8 -0.430 3.160 -1.211 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.757 3.164 -2.531 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.787 3.621 -0.812 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.169 3.649 -3.492 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.713 4.106 -1.772 1.00 0.00 C ATOM 140 CZ PHE A 8 1.384 4.109 -3.092 1.00 0.00 C ATOM 0 H PHE A 8 -3.262 1.585 0.940 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.576 0.659 -1.086 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.418 3.030 -0.412 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.156 3.030 0.805 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.722 2.798 -2.849 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.048 3.618 0.236 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.092 3.652 -4.540 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.678 4.472 -1.455 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.089 4.477 -3.823 1.00 0.00 H new ATOM 150 N ARG A 9 -0.168 0.786 1.881 1.00 0.00 N ATOM 151 CA ARG A 9 0.980 0.336 2.649 1.00 0.00 C ATOM 152 C ARG A 9 0.853 -1.154 2.971 1.00 0.00 C ATOM 153 O ARG A 9 1.845 -1.812 3.284 1.00 0.00 O ATOM 154 CB ARG A 9 1.111 1.123 3.954 1.00 0.00 C ATOM 155 CG ARG A 9 2.421 1.915 3.988 1.00 0.00 C ATOM 156 CD ARG A 9 2.164 3.409 3.783 1.00 0.00 C ATOM 157 NE ARG A 9 2.808 3.866 2.532 1.00 0.00 N ATOM 158 CZ ARG A 9 4.128 4.048 2.389 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.952 3.811 3.419 1.00 0.00 N ATOM 160 NH2 ARG A 9 4.624 4.465 1.217 1.00 0.00 N ATOM 0 H ARG A 9 -0.890 1.255 2.428 1.00 0.00 H new ATOM 0 HA ARG A 9 1.871 0.505 2.044 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.267 1.805 4.058 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.074 0.438 4.801 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.921 1.756 4.943 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.092 1.548 3.212 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.092 3.599 3.740 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.554 3.973 4.630 1.00 0.00 H new ATOM 0 HE ARG A 9 2.210 4.054 1.728 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.574 3.492 4.311 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.957 3.949 3.311 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.997 4.644 0.433 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.629 4.603 1.109 1.00 0.00 H new ATOM 174 N ASP A 10 -0.375 -1.643 2.883 1.00 0.00 N ATOM 175 CA ASP A 10 -0.645 -3.044 3.160 1.00 0.00 C ATOM 176 C ASP A 10 0.054 -3.911 2.112 1.00 0.00 C ATOM 177 O ASP A 10 0.209 -5.116 2.301 1.00 0.00 O ATOM 178 CB ASP A 10 -2.144 -3.340 3.095 1.00 0.00 C ATOM 179 CG ASP A 10 -2.585 -4.610 3.826 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.697 -4.539 5.068 1.00 0.00 O ATOM 181 OD2 ASP A 10 -2.799 -5.622 3.125 1.00 0.00 O ATOM 0 H ASP A 10 -1.195 -1.094 2.624 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.277 -3.266 4.162 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.685 -2.491 3.514 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.438 -3.421 2.049 1.00 0.00 H new ATOM 186 N PHE A 11 0.457 -3.264 1.028 1.00 0.00 N ATOM 187 CA PHE A 11 1.136 -3.960 -0.051 1.00 0.00 C ATOM 188 C PHE A 11 2.464 -3.281 -0.393 1.00 0.00 C ATOM 189 O PHE A 11 3.479 -3.951 -0.575 1.00 0.00 O ATOM 190 CB PHE A 11 0.216 -3.898 -1.272 1.00 0.00 C ATOM 191 CG PHE A 11 0.941 -4.074 -2.607 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.171 -5.321 -3.099 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.356 -2.982 -3.304 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.844 -5.484 -4.337 1.00 0.00 C ATOM 195 CE2 PHE A 11 2.029 -3.144 -4.544 1.00 0.00 C ATOM 196 CZ PHE A 11 2.260 -4.392 -5.035 1.00 0.00 C ATOM 0 H PHE A 11 0.326 -2.264 0.874 1.00 0.00 H new ATOM 0 HA PHE A 11 1.350 -4.987 0.246 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.546 -4.672 -1.179 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.302 -2.939 -1.275 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.841 -6.188 -2.546 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.174 -1.991 -2.914 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.026 -6.475 -4.726 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.358 -2.277 -5.097 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.773 -4.516 -5.977 1.00 0.00 H new ATOM 206 N ILE A 12 2.413 -1.960 -0.471 1.00 0.00 N ATOM 207 CA ILE A 12 3.599 -1.182 -0.788 1.00 0.00 C ATOM 208 C ILE A 12 4.757 -1.642 0.099 1.00 0.00 C ATOM 209 O ILE A 12 5.889 -1.763 -0.365 1.00 0.00 O ATOM 210 CB ILE A 12 3.302 0.315 -0.685 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.405 0.777 -1.835 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.596 1.127 -0.605 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.240 1.181 -3.052 1.00 0.00 C ATOM 0 H ILE A 12 1.569 -1.408 -0.320 1.00 0.00 H new ATOM 0 HA ILE A 12 3.901 -1.352 -1.821 1.00 0.00 H new ATOM 0 HB ILE A 12 2.754 0.491 0.241 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.718 -0.024 -2.110 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.797 1.621 -1.510 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.356 2.188 -0.533 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.163 0.822 0.275 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.192 0.950 -1.500 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.579 1.505 -3.855 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.908 1.998 -2.780 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.829 0.328 -3.389 1.00 0.00 H new ATOM 225 N LEU A 13 4.434 -1.885 1.361 1.00 0.00 N ATOM 226 CA LEU A 13 5.433 -2.329 2.318 1.00 0.00 C ATOM 227 C LEU A 13 6.228 -3.489 1.717 1.00 0.00 C ATOM 228 O LEU A 13 7.389 -3.698 2.067 1.00 0.00 O ATOM 229 CB LEU A 13 4.778 -2.661 3.661 1.00 0.00 C ATOM 230 CG LEU A 13 4.231 -4.083 3.806 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.829 -4.369 5.254 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.078 -4.329 2.831 1.00 0.00 C ATOM 0 H LEU A 13 3.494 -1.783 1.743 1.00 0.00 H new ATOM 0 HA LEU A 13 6.144 -1.529 2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.509 -2.492 4.451 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.961 -1.960 3.828 1.00 0.00 H new ATOM 0 HG LEU A 13 5.025 -4.784 3.548 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.443 -5.386 5.331 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.699 -4.261 5.901 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.057 -3.664 5.563 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.708 -5.347 2.955 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.273 -3.623 3.034 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.431 -4.193 1.809 1.00 0.00 H new