USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 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= -0.0388 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -4.154 4.416 1.719 1.00 0.00 N ATOM 78 CA SER A 5 -3.124 4.613 2.725 1.00 0.00 C ATOM 79 C SER A 5 -2.919 3.323 3.523 1.00 0.00 C ATOM 80 O SER A 5 -1.797 2.830 3.633 1.00 0.00 O ATOM 81 CB SER A 5 -3.483 5.765 3.664 1.00 0.00 C ATOM 82 OG SER A 5 -3.429 5.376 5.033 1.00 0.00 O ATOM 0 HA SER A 5 -2.195 4.871 2.216 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.798 6.596 3.496 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.485 6.125 3.429 1.00 0.00 H new ATOM 0 HG SER A 5 -3.663 6.140 5.600 1.00 0.00 H new ATOM 88 N LYS A 6 -4.018 2.814 4.058 1.00 0.00 N ATOM 89 CA LYS A 6 -3.973 1.591 4.841 1.00 0.00 C ATOM 90 C LYS A 6 -3.698 0.406 3.915 1.00 0.00 C ATOM 91 O LYS A 6 -2.870 -0.450 4.224 1.00 0.00 O ATOM 92 CB LYS A 6 -5.248 1.440 5.673 1.00 0.00 C ATOM 93 CG LYS A 6 -5.013 0.526 6.877 1.00 0.00 C ATOM 94 CD LYS A 6 -4.416 -0.814 6.440 1.00 0.00 C ATOM 95 CE LYS A 6 -4.766 -1.920 7.438 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.634 -2.162 8.361 1.00 0.00 N ATOM 0 H LYS A 6 -4.946 3.226 3.965 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.154 1.629 5.560 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.581 2.420 6.015 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.045 1.031 5.052 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.342 1.014 7.583 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.955 0.356 7.398 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.791 -1.079 5.452 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.333 -0.724 6.356 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.652 -1.638 8.006 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.009 -2.838 6.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.888 -2.915 9.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.797 -2.452 7.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.421 -1.289 8.885 1.00 0.00 H new ATOM 110 N PHE A 7 -4.409 0.394 2.796 1.00 0.00 N ATOM 111 CA PHE A 7 -4.253 -0.673 1.822 1.00 0.00 C ATOM 112 C PHE A 7 -2.982 -0.476 0.993 1.00 0.00 C ATOM 113 O PHE A 7 -2.324 -1.446 0.619 1.00 0.00 O ATOM 114 CB PHE A 7 -5.468 -0.613 0.894 1.00 0.00 C ATOM 115 CG PHE A 7 -5.374 -1.547 -0.315 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.486 -1.284 -1.310 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.180 -2.639 -0.393 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.399 -2.151 -2.431 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.093 -3.506 -1.515 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.205 -3.244 -2.510 1.00 0.00 C ATOM 0 H PHE A 7 -5.094 1.106 2.543 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.178 -1.634 2.331 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.362 -0.864 1.465 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.592 0.411 0.541 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.847 -0.416 -1.248 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.886 -2.847 0.397 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.693 -1.943 -3.221 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.733 -4.374 -1.577 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.139 -3.903 -3.363 1.00 0.00 H new ATOM 130 N PHE A 8 -2.675 0.785 0.730 1.00 0.00 N ATOM 131 CA PHE A 8 -1.495 1.122 -0.049 1.00 0.00 C ATOM 132 C PHE A 8 -0.230 0.564 0.605 1.00 0.00 C ATOM 133 O PHE A 8 0.588 -0.072 -0.058 1.00 0.00 O ATOM 134 CB PHE A 8 -1.405 2.649 -0.086 1.00 0.00 C ATOM 135 CG PHE A 8 -0.381 3.187 -1.088 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.683 3.227 -2.413 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.830 3.627 -0.653 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.267 3.726 -3.344 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.780 4.126 -1.583 1.00 0.00 C ATOM 140 CZ PHE A 8 1.479 4.165 -2.909 1.00 0.00 C ATOM 0 H PHE A 8 -3.223 1.587 1.042 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.574 0.695 -1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.386 3.055 -0.331 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.150 3.012 0.910 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.646 2.879 -2.758 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.069 3.597 0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.027 3.757 -4.397 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.742 4.475 -1.237 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.202 4.544 -3.616 1.00 0.00 H new ATOM 150 N ARG A 9 -0.107 0.821 1.899 1.00 0.00 N ATOM 151 CA ARG A 9 1.044 0.353 2.650 1.00 0.00 C ATOM 152 C ARG A 9 0.899 -1.136 2.971 1.00 0.00 C ATOM 153 O ARG A 9 1.884 -1.811 3.265 1.00 0.00 O ATOM 154 CB ARG A 9 1.207 1.134 3.955 1.00 0.00 C ATOM 155 CG ARG A 9 2.382 2.109 3.868 1.00 0.00 C ATOM 156 CD ARG A 9 1.936 3.537 4.192 1.00 0.00 C ATOM 157 NE ARG A 9 1.841 4.332 2.948 1.00 0.00 N ATOM 158 CZ ARG A 9 1.281 5.548 2.875 1.00 0.00 C ATOM 159 NH1 ARG A 9 0.763 6.114 3.973 1.00 0.00 N ATOM 160 NH2 ARG A 9 1.240 6.197 1.703 1.00 0.00 N ATOM 0 H ARG A 9 -0.787 1.348 2.447 1.00 0.00 H new ATOM 0 HA ARG A 9 1.928 0.512 2.032 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.290 1.682 4.172 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.366 0.440 4.781 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.165 1.803 4.562 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.812 2.077 2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.970 3.519 4.697 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.645 4.002 4.877 1.00 0.00 H new ATOM 0 HE ARG A 9 2.225 3.930 2.093 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.795 5.620 4.865 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.337 7.039 3.917 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.635 5.766 0.867 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.814 7.122 1.647 1.00 0.00 H new ATOM 174 N ASP A 10 -0.338 -1.606 2.901 1.00 0.00 N ATOM 175 CA ASP A 10 -0.625 -3.002 3.180 1.00 0.00 C ATOM 176 C ASP A 10 0.046 -3.879 2.121 1.00 0.00 C ATOM 177 O ASP A 10 0.187 -5.086 2.306 1.00 0.00 O ATOM 178 CB ASP A 10 -2.130 -3.275 3.135 1.00 0.00 C ATOM 179 CG ASP A 10 -2.537 -4.711 3.474 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.224 -5.599 2.652 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.153 -4.888 4.547 1.00 0.00 O ATOM 0 H ASP A 10 -1.153 -1.044 2.655 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.246 -3.231 4.176 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.628 -2.599 3.830 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.498 -3.035 2.138 1.00 0.00 H new ATOM 186 N PHE A 11 0.444 -3.236 1.032 1.00 0.00 N ATOM 187 CA PHE A 11 1.097 -3.941 -0.058 1.00 0.00 C ATOM 188 C PHE A 11 2.435 -3.287 -0.409 1.00 0.00 C ATOM 189 O PHE A 11 3.434 -3.978 -0.604 1.00 0.00 O ATOM 190 CB PHE A 11 0.166 -3.853 -1.268 1.00 0.00 C ATOM 191 CG PHE A 11 0.865 -4.092 -2.608 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.417 -5.305 -2.881 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.934 -3.092 -3.528 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.065 -5.527 -4.124 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.583 -3.314 -4.771 1.00 0.00 C ATOM 196 CZ PHE A 11 2.135 -4.527 -5.043 1.00 0.00 C ATOM 0 H PHE A 11 0.327 -2.234 0.882 1.00 0.00 H new ATOM 0 HA PHE A 11 1.293 -4.974 0.230 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.635 -4.584 -1.152 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.301 -2.868 -1.284 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.362 -6.099 -2.151 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.495 -2.129 -3.313 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.503 -6.490 -4.340 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.638 -2.520 -5.501 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.629 -4.696 -5.989 1.00 0.00 H new ATOM 206 N ILE A 12 2.411 -1.964 -0.478 1.00 0.00 N ATOM 207 CA ILE A 12 3.610 -1.211 -0.803 1.00 0.00 C ATOM 208 C ILE A 12 4.766 -1.698 0.072 1.00 0.00 C ATOM 209 O ILE A 12 5.889 -1.850 -0.406 1.00 0.00 O ATOM 210 CB ILE A 12 3.345 0.292 -0.690 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.590 0.809 -1.917 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.645 1.062 -0.451 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.363 0.509 -3.203 1.00 0.00 C ATOM 0 H ILE A 12 1.581 -1.395 -0.314 1.00 0.00 H new ATOM 0 HA ILE A 12 3.899 -1.384 -1.840 1.00 0.00 H new ATOM 0 HB ILE A 12 2.706 0.462 0.177 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.605 0.345 -1.964 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.433 1.884 -1.825 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.428 2.127 -0.375 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.106 0.718 0.475 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.328 0.890 -1.283 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.805 0.887 -4.060 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.338 0.994 -3.163 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.497 -0.568 -3.304 1.00 0.00 H new ATOM 225 N LEU A 13 4.452 -1.930 1.338 1.00 0.00 N ATOM 226 CA LEU A 13 5.450 -2.397 2.284 1.00 0.00 C ATOM 227 C LEU A 13 6.209 -3.579 1.677 1.00 0.00 C ATOM 228 O LEU A 13 7.365 -3.821 2.019 1.00 0.00 O ATOM 229 CB LEU A 13 4.803 -2.710 3.635 1.00 0.00 C ATOM 230 CG LEU A 13 4.228 -4.119 3.792 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.827 -4.388 5.244 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.066 -4.347 2.824 1.00 0.00 C ATOM 0 H LEU A 13 3.519 -1.803 1.731 1.00 0.00 H new ATOM 0 HA LEU A 13 6.183 -1.615 2.481 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.546 -2.553 4.417 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.002 -1.991 3.808 1.00 0.00 H new ATOM 0 HG LEU A 13 5.006 -4.837 3.535 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.421 -5.396 5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.702 -4.294 5.887 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.071 -3.666 5.553 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.675 -5.356 2.956 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.277 -3.623 3.026 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.417 -4.225 1.799 1.00 0.00 H new