USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 128 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 7 -5.754 1.679 -0.871 1.00 0.00 N ATOM 105 CA PRO A 7 -4.884 0.864 -1.745 1.00 0.00 C ATOM 106 C PRO A 7 -3.615 1.599 -2.187 1.00 0.00 C ATOM 107 O PRO A 7 -2.543 1.004 -2.252 1.00 0.00 O ATOM 108 CB PRO A 7 -5.773 0.562 -2.944 1.00 0.00 C ATOM 109 CG PRO A 7 -7.153 0.574 -2.395 1.00 0.00 C ATOM 110 CD PRO A 7 -7.163 1.630 -1.324 1.00 0.00 C ATOM 0 HA PRO A 7 -4.518 -0.023 -1.229 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.651 1.310 -3.727 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.530 -0.404 -3.385 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.881 0.801 -3.174 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.418 -0.400 -1.985 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.493 2.593 -1.714 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.837 1.368 -0.509 1.00 0.00 H new ATOM 118 N LYS A 8 -3.734 2.902 -2.458 1.00 0.00 N ATOM 119 CA LYS A 8 -2.574 3.702 -2.840 1.00 0.00 C ATOM 120 C LYS A 8 -1.573 3.751 -1.698 1.00 0.00 C ATOM 121 O LYS A 8 -0.386 3.520 -1.889 1.00 0.00 O ATOM 122 CB LYS A 8 -2.962 5.139 -3.209 1.00 0.00 C ATOM 123 CG LYS A 8 -1.758 5.986 -3.600 1.00 0.00 C ATOM 124 CD LYS A 8 -2.111 7.435 -3.823 1.00 0.00 C ATOM 125 CE LYS A 8 -0.888 8.198 -4.297 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.146 9.637 -4.442 1.00 0.00 N1+ ATOM 0 H LYS A 8 -4.613 3.418 -2.420 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.134 3.225 -3.715 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.672 5.119 -4.036 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.470 5.603 -2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.002 5.917 -2.818 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.314 5.581 -4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.909 7.514 -4.562 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.488 7.873 -2.899 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.073 8.048 -3.589 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.559 7.793 -5.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.281 10.114 -4.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.905 9.785 -5.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.434 10.032 -3.524 1.00 0.00 H new ATOM 140 N ILE A 9 -2.075 4.017 -0.509 1.00 0.00 N ATOM 141 CA ILE A 9 -1.245 4.163 0.672 1.00 0.00 C ATOM 142 C ILE A 9 -0.646 2.815 1.037 1.00 0.00 C ATOM 143 O ILE A 9 0.507 2.731 1.473 1.00 0.00 O ATOM 144 CB ILE A 9 -2.051 4.750 1.868 1.00 0.00 C ATOM 145 CG1 ILE A 9 -2.732 6.072 1.459 1.00 0.00 C ATOM 146 CG2 ILE A 9 -1.148 4.973 3.083 1.00 0.00 C ATOM 147 CD1 ILE A 9 -1.776 7.159 0.988 1.00 0.00 C ATOM 0 H ILE A 9 -3.072 4.138 -0.333 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.443 4.867 0.448 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.820 4.028 2.144 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.447 5.866 0.663 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.301 6.450 2.308 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.737 5.383 3.903 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.710 4.023 3.390 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.353 5.671 2.822 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.342 8.051 0.721 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.076 7.399 1.788 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.224 6.806 0.117 1.00 0.00 H new ATOM 159 N LEU A 10 -1.426 1.763 0.814 1.00 0.00 N ATOM 160 CA LEU A 10 -0.962 0.408 1.007 1.00 0.00 C ATOM 161 C LEU A 10 0.205 0.135 0.084 1.00 0.00 C ATOM 162 O LEU A 10 1.231 -0.335 0.527 1.00 0.00 O ATOM 163 CB LEU A 10 -2.077 -0.611 0.754 1.00 0.00 C ATOM 164 CG LEU A 10 -1.671 -2.087 0.901 1.00 0.00 C ATOM 165 CD1 LEU A 10 -1.213 -2.396 2.320 1.00 0.00 C ATOM 166 CD2 LEU A 10 -2.809 -2.991 0.498 1.00 0.00 C ATOM 0 H LEU A 10 -2.393 1.832 0.496 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.645 0.303 2.045 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.895 -0.407 1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.464 -0.457 -0.253 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.829 -2.272 0.234 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.933 -3.447 2.391 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.353 -1.774 2.568 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.025 -2.189 3.018 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.504 -4.032 0.608 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.672 -2.796 1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.075 -2.799 -0.541 1.00 0.00 H new ATOM 178 N LYS A 11 0.044 0.476 -1.187 1.00 0.00 N ATOM 179 CA LYS A 11 1.101 0.314 -2.169 1.00 0.00 C ATOM 180 C LYS A 11 2.353 1.096 -1.753 1.00 0.00 C ATOM 181 O LYS A 11 3.477 0.634 -1.947 1.00 0.00 O ATOM 182 CB LYS A 11 0.625 0.760 -3.562 1.00 0.00 C ATOM 183 CG LYS A 11 1.703 0.685 -4.629 1.00 0.00 C ATOM 184 CD LYS A 11 1.191 1.089 -5.995 1.00 0.00 C ATOM 185 CE LYS A 11 2.322 1.059 -7.006 1.00 0.00 C ATOM 186 NZ LYS A 11 1.860 1.306 -8.381 1.00 0.00 N1+ ATOM 0 H LYS A 11 -0.819 0.870 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 11 1.358 -0.744 -2.218 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.217 0.138 -3.865 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.258 1.785 -3.500 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.534 1.333 -4.349 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.094 -0.331 -4.676 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.395 0.413 -6.308 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.760 2.089 -5.949 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.065 1.809 -6.736 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.818 0.089 -6.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.671 1.275 -9.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.171 0.576 -8.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.411 2.242 -8.433 1.00 0.00 H new ATOM 200 N ARG A 12 2.149 2.267 -1.161 1.00 0.00 N ATOM 201 CA ARG A 12 3.263 3.075 -0.711 1.00 0.00 C ATOM 202 C ARG A 12 4.028 2.345 0.387 1.00 0.00 C ATOM 203 O ARG A 12 5.203 2.015 0.206 1.00 0.00 O ATOM 204 CB ARG A 12 2.838 4.472 -0.205 1.00 0.00 C ATOM 205 CG ARG A 12 1.992 5.304 -1.170 1.00 0.00 C ATOM 206 CD ARG A 12 2.529 5.295 -2.598 1.00 0.00 C ATOM 207 NE ARG A 12 3.928 5.709 -2.695 1.00 0.00 N ATOM 208 CZ ARG A 12 4.697 5.515 -3.771 1.00 0.00 C ATOM 209 NH1 ARG A 12 4.171 4.996 -4.889 1.00 0.00 N1+ ATOM 210 NH2 ARG A 12 5.979 5.864 -3.734 1.00 0.00 N ATOM 0 H ARG A 12 1.229 2.671 -0.985 1.00 0.00 H new ATOM 0 HA ARG A 12 3.903 3.232 -1.580 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.279 4.346 0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.737 5.038 0.039 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.971 4.923 -1.170 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.948 6.332 -0.811 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.425 4.292 -3.011 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.918 5.957 -3.212 1.00 0.00 H new ATOM 0 HE ARG A 12 4.344 6.176 -1.889 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.182 4.748 -4.920 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.760 4.849 -5.709 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.371 6.277 -2.888 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.571 5.718 -4.552 1.00 0.00 H new ATOM 224 N ILE A 13 3.346 2.031 1.493 1.00 0.00 N ATOM 225 CA ILE A 13 3.990 1.352 2.627 1.00 0.00 C ATOM 226 C ILE A 13 4.548 -0.014 2.198 1.00 0.00 C ATOM 227 O ILE A 13 5.623 -0.423 2.647 1.00 0.00 O ATOM 228 CB ILE A 13 3.055 1.240 3.894 1.00 0.00 C ATOM 229 CG1 ILE A 13 3.749 0.513 5.062 1.00 0.00 C ATOM 230 CG2 ILE A 13 1.731 0.576 3.573 1.00 0.00 C ATOM 231 CD1 ILE A 13 4.990 1.206 5.584 1.00 0.00 C ATOM 0 H ILE A 13 2.356 2.233 1.629 1.00 0.00 H new ATOM 0 HA ILE A 13 4.827 1.977 2.938 1.00 0.00 H new ATOM 0 HB ILE A 13 2.849 2.264 4.207 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.037 0.405 5.880 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.018 -0.493 4.739 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.123 0.522 4.476 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.206 1.159 2.816 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.911 -0.431 3.196 1.00 0.00 H new ATOM 0 HD11 ILE A 13 5.413 0.626 6.404 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.724 1.290 4.783 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.727 2.202 5.942 1.00 0.00 H new ATOM 243 N LEU A 14 3.851 -0.661 1.281 1.00 0.00 N ATOM 244 CA LEU A 14 4.299 -1.903 0.695 1.00 0.00 C ATOM 245 C LEU A 14 5.634 -1.695 -0.001 1.00 0.00 C ATOM 246 O LEU A 14 6.547 -2.467 0.192 1.00 0.00 O ATOM 247 CB LEU A 14 3.268 -2.421 -0.315 1.00 0.00 C ATOM 248 CG LEU A 14 3.610 -3.713 -1.055 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.701 -4.887 -0.094 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.585 -3.980 -2.142 1.00 0.00 C ATOM 0 H LEU A 14 2.954 -0.334 0.923 1.00 0.00 H new ATOM 0 HA LEU A 14 4.415 -2.640 1.490 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.325 -2.571 0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.099 -1.640 -1.057 1.00 0.00 H new ATOM 0 HG LEU A 14 4.588 -3.593 -1.522 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.946 -5.793 -0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.478 -4.693 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.744 -5.018 0.412 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.839 -4.903 -2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.596 -4.076 -1.694 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.583 -3.152 -2.851 1.00 0.00 H new ATOM 262 N ALA A 15 5.764 -0.591 -0.738 1.00 0.00 N ATOM 263 CA ALA A 15 6.972 -0.327 -1.507 1.00 0.00 C ATOM 264 C ALA A 15 8.091 0.156 -0.600 1.00 0.00 C ATOM 265 O ALA A 15 9.273 0.090 -0.948 1.00 0.00 O ATOM 266 CB ALA A 15 6.693 0.691 -2.606 1.00 0.00 C ATOM 0 H ALA A 15 5.047 0.131 -0.816 1.00 0.00 H new ATOM 0 HA ALA A 15 7.292 -1.258 -1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.607 0.876 -3.171 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.925 0.303 -3.275 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.347 1.623 -2.159 1.00 0.00 H new ATOM 272 N LYS A 16 7.717 0.648 0.558 1.00 0.00 N ATOM 273 CA LYS A 16 8.659 1.116 1.522 1.00 0.00 C ATOM 274 C LYS A 16 9.317 -0.075 2.195 1.00 0.00 C ATOM 275 O LYS A 16 10.523 -0.104 2.374 1.00 0.00 O ATOM 276 CB LYS A 16 7.931 1.958 2.539 1.00 0.00 C ATOM 277 CG LYS A 16 8.812 2.745 3.487 1.00 0.00 C ATOM 278 CD LYS A 16 7.962 3.454 4.525 1.00 0.00 C ATOM 279 CE LYS A 16 6.951 4.408 3.884 1.00 0.00 C ATOM 280 NZ LYS A 16 7.592 5.585 3.262 1.00 0.00 N1+ ATOM 0 H LYS A 16 6.743 0.731 0.850 1.00 0.00 H new ATOM 0 HA LYS A 16 9.430 1.718 1.041 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.283 2.656 2.009 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.285 1.307 3.128 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.518 2.076 3.979 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.400 3.473 2.929 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.432 2.715 5.126 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.608 4.012 5.203 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.378 3.870 3.129 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.243 4.743 4.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.863 6.197 2.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.117 6.117 3.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.248 5.271 2.519 1.00 0.00 H new ATOM 294 N ILE A 17 8.515 -1.062 2.546 1.00 0.00 N ATOM 295 CA ILE A 17 9.022 -2.262 3.189 1.00 0.00 C ATOM 296 C ILE A 17 9.639 -3.193 2.143 1.00 0.00 C ATOM 297 O ILE A 17 10.787 -3.643 2.270 1.00 0.00 O ATOM 298 CB ILE A 17 7.878 -3.020 3.930 1.00 0.00 C ATOM 299 CG1 ILE A 17 7.220 -2.111 4.980 1.00 0.00 C ATOM 300 CG2 ILE A 17 8.407 -4.300 4.585 1.00 0.00 C ATOM 301 CD1 ILE A 17 6.016 -2.724 5.665 1.00 0.00 C ATOM 0 H ILE A 17 7.506 -1.057 2.397 1.00 0.00 H new ATOM 0 HA ILE A 17 9.779 -1.963 3.914 1.00 0.00 H new ATOM 0 HB ILE A 17 7.125 -3.300 3.194 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.961 -1.852 5.736 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.916 -1.181 4.500 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.591 -4.811 5.096 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.823 -4.955 3.820 1.00 0.00 H new ATOM 0 HG23 ILE A 17 9.184 -4.045 5.306 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.612 -2.018 6.390 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.254 -2.957 4.921 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.315 -3.639 6.177 1.00 0.00 H new ATOM 313 N PHE A 18 8.908 -3.408 1.096 1.00 0.00 N ATOM 314 CA PHE A 18 9.246 -4.344 0.063 1.00 0.00 C ATOM 315 C PHE A 18 9.499 -3.593 -1.243 1.00 0.00 C ATOM 316 O PHE A 18 8.573 -3.137 -1.906 1.00 0.00 O ATOM 317 CB PHE A 18 8.077 -5.350 -0.041 1.00 0.00 C ATOM 318 CG PHE A 18 8.171 -6.424 -1.085 1.00 0.00 C ATOM 319 CD1 PHE A 18 9.203 -7.342 -1.081 1.00 0.00 C ATOM 320 CD2 PHE A 18 7.181 -6.543 -2.044 1.00 0.00 C ATOM 321 CE1 PHE A 18 9.248 -8.353 -2.020 1.00 0.00 C ATOM 322 CE2 PHE A 18 7.225 -7.547 -2.984 1.00 0.00 C ATOM 323 CZ PHE A 18 8.260 -8.455 -2.973 1.00 0.00 C ATOM 0 H PHE A 18 8.028 -2.921 0.928 1.00 0.00 H new ATOM 0 HA PHE A 18 10.162 -4.891 0.287 1.00 0.00 H new ATOM 0 HB2 PHE A 18 7.964 -5.834 0.929 1.00 0.00 H new ATOM 0 HB3 PHE A 18 7.163 -4.784 -0.223 1.00 0.00 H new ATOM 0 HD1 PHE A 18 9.982 -7.268 -0.336 1.00 0.00 H new ATOM 0 HD2 PHE A 18 6.363 -5.838 -2.055 1.00 0.00 H new ATOM 0 HE1 PHE A 18 10.060 -9.065 -2.007 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.448 -7.623 -3.730 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.297 -9.244 -3.709 1.00 0.00 H new