USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 143:sc= 0.435 (180deg=0.00893) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.0045) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 8.546 -2.194 -1.101 1.00 0.00 N ATOM 72 CA LEU A 4 7.379 -1.668 -1.866 1.00 0.00 C ATOM 73 C LEU A 4 6.075 -2.142 -1.224 1.00 0.00 C ATOM 74 O LEU A 4 5.002 -1.960 -1.766 1.00 0.00 O ATOM 75 CB LEU A 4 7.525 -2.251 -3.271 1.00 0.00 C ATOM 76 CG LEU A 4 8.792 -1.700 -3.926 1.00 0.00 C ATOM 77 CD1 LEU A 4 9.239 -2.641 -5.045 1.00 0.00 C ATOM 78 CD2 LEU A 4 8.502 -0.315 -4.509 1.00 0.00 C ATOM 0 HA LEU A 4 7.353 -0.578 -1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.573 -3.339 -3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.653 -1.998 -3.873 1.00 0.00 H new ATOM 0 HG LEU A 4 9.583 -1.623 -3.180 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.142 -2.248 -5.512 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.445 -3.628 -4.630 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.449 -2.719 -5.792 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.404 0.079 -4.976 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.711 -0.393 -5.255 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.184 0.356 -3.711 1.00 0.00 H new ATOM 90 N PHE A 5 6.157 -2.750 -0.074 1.00 0.00 N ATOM 91 CA PHE A 5 4.922 -3.237 0.601 1.00 0.00 C ATOM 92 C PHE A 5 4.134 -2.054 1.168 1.00 0.00 C ATOM 93 O PHE A 5 3.038 -2.207 1.673 1.00 0.00 O ATOM 94 CB PHE A 5 5.421 -4.144 1.726 1.00 0.00 C ATOM 95 CG PHE A 5 4.256 -4.888 2.333 1.00 0.00 C ATOM 96 CD1 PHE A 5 3.251 -5.411 1.510 1.00 0.00 C ATOM 97 CD2 PHE A 5 4.183 -5.055 3.721 1.00 0.00 C ATOM 98 CE1 PHE A 5 2.173 -6.101 2.076 1.00 0.00 C ATOM 99 CE2 PHE A 5 3.105 -5.745 4.286 1.00 0.00 C ATOM 100 CZ PHE A 5 2.099 -6.268 3.464 1.00 0.00 C ATOM 0 H PHE A 5 7.026 -2.931 0.428 1.00 0.00 H new ATOM 0 HA PHE A 5 4.254 -3.765 -0.080 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.154 -4.851 1.338 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.923 -3.550 2.489 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.308 -5.282 0.439 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.958 -4.651 4.355 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.398 -6.505 1.442 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.049 -5.874 5.357 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.267 -6.800 3.901 1.00 0.00 H new ATOM 110 N LYS A 6 4.684 -0.876 1.084 1.00 0.00 N ATOM 111 CA LYS A 6 3.972 0.322 1.612 1.00 0.00 C ATOM 112 C LYS A 6 3.015 0.877 0.556 1.00 0.00 C ATOM 113 O LYS A 6 2.273 1.807 0.801 1.00 0.00 O ATOM 114 CB LYS A 6 5.074 1.337 1.921 1.00 0.00 C ATOM 115 CG LYS A 6 5.747 1.777 0.618 1.00 0.00 C ATOM 116 CD LYS A 6 6.888 2.745 0.935 1.00 0.00 C ATOM 117 CE LYS A 6 6.861 3.912 -0.055 1.00 0.00 C ATOM 118 NZ LYS A 6 7.413 5.069 0.701 1.00 0.00 N ATOM 0 H LYS A 6 5.598 -0.690 0.672 1.00 0.00 H new ATOM 0 HA LYS A 6 3.374 0.089 2.493 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.653 2.201 2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.811 0.896 2.592 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.131 0.908 0.083 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.019 2.258 -0.036 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.790 3.118 1.955 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.845 2.227 0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.462 3.695 -0.938 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.847 4.113 -0.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.427 5.909 0.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.817 5.257 1.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.381 4.851 1.011 1.00 0.00 H new ATOM 132 N LYS A 7 3.028 0.312 -0.619 1.00 0.00 N ATOM 133 CA LYS A 7 2.121 0.808 -1.692 1.00 0.00 C ATOM 134 C LYS A 7 0.909 -0.113 -1.828 1.00 0.00 C ATOM 135 O LYS A 7 -0.130 0.277 -2.324 1.00 0.00 O ATOM 136 CB LYS A 7 2.963 0.785 -2.968 1.00 0.00 C ATOM 137 CG LYS A 7 2.203 1.494 -4.090 1.00 0.00 C ATOM 138 CD LYS A 7 2.775 2.899 -4.285 1.00 0.00 C ATOM 139 CE LYS A 7 2.210 3.834 -3.214 1.00 0.00 C ATOM 140 NZ LYS A 7 3.381 4.209 -2.374 1.00 0.00 N ATOM 0 H LYS A 7 3.626 -0.471 -0.883 1.00 0.00 H new ATOM 0 HA LYS A 7 1.737 1.805 -1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.920 1.277 -2.794 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.181 -0.244 -3.255 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.285 0.925 -5.016 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.143 1.552 -3.845 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.863 2.872 -4.222 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.522 3.271 -5.278 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.748 4.714 -3.662 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.442 3.337 -2.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.073 4.851 -1.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.796 3.352 -1.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.093 4.686 -2.964 1.00 0.00 H new ATOM 154 N ILE A 8 1.037 -1.328 -1.387 1.00 0.00 N ATOM 155 CA ILE A 8 -0.105 -2.283 -1.483 1.00 0.00 C ATOM 156 C ILE A 8 -1.027 -2.117 -0.278 1.00 0.00 C ATOM 157 O ILE A 8 -2.151 -2.580 -0.268 1.00 0.00 O ATOM 158 CB ILE A 8 0.530 -3.673 -1.483 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.425 -3.823 -2.715 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.568 -4.737 -1.521 1.00 0.00 C ATOM 161 CD1 ILE A 8 1.834 -5.288 -2.873 1.00 0.00 C ATOM 0 H ILE A 8 1.884 -1.706 -0.962 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.708 -2.115 -2.375 1.00 0.00 H new ATOM 0 HB ILE A 8 1.127 -3.799 -0.580 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.896 -3.484 -3.606 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.311 -3.196 -2.613 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.114 -5.728 -1.521 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.208 -4.631 -0.645 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.165 -4.611 -2.424 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.472 -5.395 -3.751 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.380 -5.611 -1.986 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.943 -5.903 -2.995 1.00 0.00 H new ATOM 173 N LYS A 9 -0.556 -1.456 0.736 1.00 0.00 N ATOM 174 CA LYS A 9 -1.389 -1.248 1.950 1.00 0.00 C ATOM 175 C LYS A 9 -2.458 -0.192 1.669 1.00 0.00 C ATOM 176 O LYS A 9 -3.604 -0.329 2.048 1.00 0.00 O ATOM 177 CB LYS A 9 -0.391 -0.780 3.018 1.00 0.00 C ATOM 178 CG LYS A 9 -1.079 0.143 4.022 1.00 0.00 C ATOM 179 CD LYS A 9 -1.155 1.553 3.438 1.00 0.00 C ATOM 180 CE LYS A 9 -0.487 2.535 4.399 1.00 0.00 C ATOM 181 NZ LYS A 9 -1.594 3.046 5.252 1.00 0.00 N ATOM 0 H LYS A 9 0.377 -1.047 0.778 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.924 -2.143 2.268 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.028 -1.643 3.536 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.440 -0.257 2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.080 -0.225 4.246 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.526 0.155 4.961 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.661 1.584 2.467 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.195 1.836 3.276 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.279 2.043 4.998 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.003 3.345 3.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.251 3.176 6.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.928 3.957 4.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.378 2.362 5.250 1.00 0.00 H new ATOM 195 N PHE A 10 -2.082 0.851 1.000 1.00 0.00 N ATOM 196 CA PHE A 10 -3.060 1.928 0.671 1.00 0.00 C ATOM 197 C PHE A 10 -3.947 1.478 -0.487 1.00 0.00 C ATOM 198 O PHE A 10 -4.996 2.036 -0.745 1.00 0.00 O ATOM 199 CB PHE A 10 -2.204 3.127 0.255 1.00 0.00 C ATOM 200 CG PHE A 10 -2.114 4.110 1.398 1.00 0.00 C ATOM 201 CD1 PHE A 10 -3.279 4.666 1.936 1.00 0.00 C ATOM 202 CD2 PHE A 10 -0.863 4.466 1.917 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.195 5.579 2.994 1.00 0.00 C ATOM 204 CE2 PHE A 10 -0.779 5.378 2.976 1.00 0.00 C ATOM 205 CZ PHE A 10 -1.945 5.935 3.514 1.00 0.00 C ATOM 0 H PHE A 10 -1.133 1.011 0.661 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.715 2.169 1.508 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.206 2.793 -0.029 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.639 3.611 -0.620 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.243 4.391 1.535 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.037 4.037 1.501 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.095 6.009 3.409 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.185 5.652 3.378 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.880 6.639 4.330 1.00 0.00 H new ATOM 215 N LEU A 11 -3.524 0.464 -1.181 1.00 0.00 N ATOM 216 CA LEU A 11 -4.321 -0.047 -2.333 1.00 0.00 C ATOM 217 C LEU A 11 -5.358 -1.061 -1.855 1.00 0.00 C ATOM 218 O LEU A 11 -6.146 -1.571 -2.627 1.00 0.00 O ATOM 219 CB LEU A 11 -3.299 -0.716 -3.251 1.00 0.00 C ATOM 220 CG LEU A 11 -2.471 0.358 -3.957 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.422 -0.308 -4.850 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.393 1.227 -4.815 1.00 0.00 C ATOM 0 H LEU A 11 -2.655 -0.039 -1.001 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.869 0.747 -2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.648 -1.371 -2.672 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.807 -1.340 -3.986 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.971 0.979 -3.213 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.832 0.459 -5.353 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.766 -0.928 -4.240 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.920 -0.929 -5.595 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.805 1.994 -5.319 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.892 0.605 -5.558 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.140 1.702 -4.179 1.00 0.00 H new ATOM 234 N HIS A 12 -5.367 -1.356 -0.586 1.00 0.00 N ATOM 235 CA HIS A 12 -6.356 -2.334 -0.060 1.00 0.00 C ATOM 236 C HIS A 12 -7.437 -1.600 0.726 1.00 0.00 C ATOM 237 O HIS A 12 -8.574 -2.028 0.801 1.00 0.00 O ATOM 238 CB HIS A 12 -5.548 -3.258 0.850 1.00 0.00 C ATOM 239 CG HIS A 12 -5.314 -4.569 0.152 1.00 0.00 C ATOM 240 ND1 HIS A 12 -5.562 -5.788 0.763 1.00 0.00 N ATOM 241 CD2 HIS A 12 -4.854 -4.867 -1.107 1.00 0.00 C ATOM 242 CE1 HIS A 12 -5.252 -6.756 -0.120 1.00 0.00 C ATOM 243 NE2 HIS A 12 -4.817 -6.249 -1.277 1.00 0.00 N ATOM 0 H HIS A 12 -4.732 -0.962 0.109 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.861 -2.891 -0.849 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.595 -2.794 1.104 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.082 -3.422 1.786 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.565 -4.140 -1.852 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.344 -7.813 0.082 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.521 -6.763 -2.107 1.00 0.00 H new ATOM 251 N SER A 13 -7.088 -0.492 1.301 1.00 0.00 N ATOM 252 CA SER A 13 -8.083 0.300 2.078 1.00 0.00 C ATOM 253 C SER A 13 -8.849 1.235 1.146 1.00 0.00 C ATOM 254 O SER A 13 -9.972 1.617 1.411 1.00 0.00 O ATOM 255 CB SER A 13 -7.261 1.095 3.091 1.00 0.00 C ATOM 256 OG SER A 13 -6.667 0.198 4.021 1.00 0.00 O ATOM 0 H SER A 13 -6.150 -0.093 1.269 1.00 0.00 H new ATOM 0 HA SER A 13 -8.822 -0.332 2.570 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.489 1.670 2.579 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.898 1.809 3.613 1.00 0.00 H new ATOM 0 HG SER A 13 -6.137 0.705 4.672 1.00 0.00 H new ATOM 262 N ALA A 14 -8.244 1.605 0.058 1.00 0.00 N ATOM 263 CA ALA A 14 -8.926 2.519 -0.906 1.00 0.00 C ATOM 264 C ALA A 14 -10.058 1.783 -1.623 1.00 0.00 C ATOM 265 O ALA A 14 -10.897 2.382 -2.266 1.00 0.00 O ATOM 266 CB ALA A 14 -7.841 2.935 -1.899 1.00 0.00 C ATOM 0 H ALA A 14 -7.304 1.316 -0.211 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.373 3.380 -0.410 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.267 3.610 -2.642 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.036 3.442 -1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.445 2.050 -2.397 1.00 0.00 H new