USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= -1.05 (180deg=-1.95!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.507 -1.563 -0.173 1.00 0.00 N ATOM 195 CA GLY A 11 -2.458 -2.112 -1.182 1.00 0.00 C ATOM 196 C GLY A 11 -3.805 -2.411 -0.520 1.00 0.00 C ATOM 197 O GLY A 11 -4.806 -1.790 -0.821 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.593 -1.397 -1.994 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.050 -3.022 -1.622 1.00 0.00 H new ATOM 201 N LYS A 12 -3.842 -3.363 0.372 1.00 0.00 N ATOM 202 CA LYS A 12 -5.130 -3.706 1.044 1.00 0.00 C ATOM 203 C LYS A 12 -5.704 -2.486 1.771 1.00 0.00 C ATOM 204 O LYS A 12 -6.901 -2.359 1.935 1.00 0.00 O ATOM 205 CB LYS A 12 -4.774 -4.811 2.040 1.00 0.00 C ATOM 206 CG LYS A 12 -4.004 -4.210 3.217 1.00 0.00 C ATOM 207 CD LYS A 12 -3.004 -5.239 3.749 1.00 0.00 C ATOM 208 CE LYS A 12 -1.629 -4.584 3.897 1.00 0.00 C ATOM 209 NZ LYS A 12 -1.309 -4.688 5.349 1.00 0.00 N ATOM 0 H LYS A 12 -3.038 -3.918 0.665 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.890 -4.026 0.332 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.681 -5.299 2.397 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.171 -5.576 1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.481 -3.308 2.901 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.696 -3.917 4.007 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.340 -5.625 4.711 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.943 -6.088 3.068 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.881 -5.094 3.290 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.649 -3.544 3.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.379 -4.260 5.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.035 -4.188 5.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.290 -5.689 5.629 1.00 0.00 H new ATOM 223 N PHE A 13 -4.863 -1.587 2.210 1.00 0.00 N ATOM 224 CA PHE A 13 -5.376 -0.382 2.922 1.00 0.00 C ATOM 225 C PHE A 13 -6.130 0.523 1.946 1.00 0.00 C ATOM 226 O PHE A 13 -7.078 1.192 2.311 1.00 0.00 O ATOM 227 CB PHE A 13 -4.133 0.325 3.465 1.00 0.00 C ATOM 228 CG PHE A 13 -4.075 0.157 4.965 1.00 0.00 C ATOM 229 CD1 PHE A 13 -3.641 -1.053 5.518 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.459 1.212 5.803 1.00 0.00 C ATOM 231 CE1 PHE A 13 -3.586 -1.208 6.909 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.404 1.055 7.194 1.00 0.00 C ATOM 233 CZ PHE A 13 -3.969 -0.155 7.747 1.00 0.00 C ATOM 0 H PHE A 13 -3.849 -1.635 2.107 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.072 -0.639 3.720 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.236 -0.090 3.007 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.162 1.384 3.207 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.348 -1.868 4.872 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.797 2.145 5.377 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.248 -2.141 7.335 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.698 1.869 7.841 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.929 -0.276 8.819 1.00 0.00 H new ATOM 243 N LEU A 14 -5.724 0.548 0.706 1.00 0.00 N ATOM 244 CA LEU A 14 -6.426 1.406 -0.290 1.00 0.00 C ATOM 245 C LEU A 14 -7.750 0.755 -0.693 1.00 0.00 C ATOM 246 O LEU A 14 -8.768 1.407 -0.801 1.00 0.00 O ATOM 247 CB LEU A 14 -5.480 1.486 -1.488 1.00 0.00 C ATOM 248 CG LEU A 14 -5.812 2.729 -2.315 1.00 0.00 C ATOM 249 CD1 LEU A 14 -5.622 3.979 -1.454 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.881 2.800 -3.526 1.00 0.00 C ATOM 0 H LEU A 14 -4.937 0.012 0.340 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.660 2.395 0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.446 1.528 -1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.576 0.591 -2.102 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.846 2.674 -2.654 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.858 4.866 -2.042 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.285 3.930 -0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.587 4.034 -1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.118 3.686 -4.115 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.847 2.855 -3.187 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.014 1.909 -4.140 1.00 0.00 H new ATOM 262 N HIS A 15 -7.741 -0.533 -0.903 1.00 0.00 N ATOM 263 CA HIS A 15 -8.993 -1.235 -1.284 1.00 0.00 C ATOM 264 C HIS A 15 -10.061 -0.979 -0.231 1.00 0.00 C ATOM 265 O HIS A 15 -11.187 -0.628 -0.525 1.00 0.00 O ATOM 266 CB HIS A 15 -8.604 -2.709 -1.310 1.00 0.00 C ATOM 267 CG HIS A 15 -9.511 -3.458 -2.246 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.837 -3.716 -1.940 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.297 -4.012 -3.485 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.366 -4.399 -2.973 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.469 -4.605 -3.941 1.00 0.00 N ATOM 0 H HIS A 15 -6.917 -1.129 -0.826 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.399 -0.901 -2.239 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.568 -2.816 -1.630 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.673 -3.131 -0.307 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.361 -3.990 -4.023 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.390 -4.739 -3.014 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.613 -5.093 -4.825 1.00 0.00 H new ATOM 279 N SER A 16 -9.697 -1.145 0.997 1.00 0.00 N ATOM 280 CA SER A 16 -10.660 -0.910 2.107 1.00 0.00 C ATOM 281 C SER A 16 -11.419 0.389 1.865 1.00 0.00 C ATOM 282 O SER A 16 -12.623 0.405 1.697 1.00 0.00 O ATOM 283 CB SER A 16 -9.800 -0.800 3.365 1.00 0.00 C ATOM 284 OG SER A 16 -10.270 -1.725 4.337 1.00 0.00 O ATOM 0 H SER A 16 -8.765 -1.437 1.290 1.00 0.00 H new ATOM 0 HA SER A 16 -11.400 -1.706 2.191 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.757 -1.005 3.125 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.843 0.215 3.761 1.00 0.00 H new ATOM 0 HG SER A 16 -9.719 -1.658 5.145 1.00 0.00 H new ATOM 290 N ALA A 17 -10.714 1.473 1.842 1.00 0.00 N ATOM 291 CA ALA A 17 -11.367 2.791 1.607 1.00 0.00 C ATOM 292 C ALA A 17 -11.876 2.874 0.167 1.00 0.00 C ATOM 293 O ALA A 17 -12.552 3.811 -0.210 1.00 0.00 O ATOM 294 CB ALA A 17 -10.272 3.827 1.855 1.00 0.00 C ATOM 0 H ALA A 17 -9.704 1.510 1.976 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.227 2.950 2.257 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.676 4.828 1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.910 3.735 2.879 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.448 3.658 1.162 1.00 0.00 H new ATOM 300 N LYS A 18 -11.555 1.898 -0.640 1.00 0.00 N ATOM 301 CA LYS A 18 -12.019 1.913 -2.058 1.00 0.00 C ATOM 302 C LYS A 18 -13.470 1.441 -2.139 1.00 0.00 C ATOM 303 O LYS A 18 -14.155 1.657 -3.119 1.00 0.00 O ATOM 304 CB LYS A 18 -11.091 0.940 -2.789 1.00 0.00 C ATOM 305 CG LYS A 18 -11.147 1.208 -4.293 1.00 0.00 C ATOM 306 CD LYS A 18 -12.491 0.732 -4.848 1.00 0.00 C ATOM 307 CE LYS A 18 -12.255 -0.166 -6.065 1.00 0.00 C ATOM 308 NZ LYS A 18 -13.125 -1.355 -5.844 1.00 0.00 N ATOM 0 H LYS A 18 -10.991 1.090 -0.378 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.985 2.910 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.069 1.055 -2.427 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.389 -0.088 -2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.018 2.273 -4.488 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.330 0.690 -4.796 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.040 0.185 -4.081 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.104 1.589 -5.129 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.516 0.347 -6.990 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.207 -0.454 -6.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.727 -2.174 -6.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.176 -1.564 -4.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.080 -1.158 -6.205 1.00 0.00 H new ATOM 322 N LYS A 19 -13.941 0.804 -1.109 1.00 0.00 N ATOM 323 CA LYS A 19 -15.351 0.315 -1.112 1.00 0.00 C ATOM 324 C LYS A 19 -16.189 1.113 -0.107 1.00 0.00 C ATOM 325 O LYS A 19 -17.397 1.185 -0.212 1.00 0.00 O ATOM 326 CB LYS A 19 -15.268 -1.154 -0.694 1.00 0.00 C ATOM 327 CG LYS A 19 -14.781 -1.995 -1.875 1.00 0.00 C ATOM 328 CD LYS A 19 -15.970 -2.362 -2.769 1.00 0.00 C ATOM 329 CE LYS A 19 -15.531 -2.340 -4.236 1.00 0.00 C ATOM 330 NZ LYS A 19 -16.693 -2.886 -4.993 1.00 0.00 N ATOM 0 H LYS A 19 -13.413 0.598 -0.261 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.825 0.432 -2.087 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.587 -1.265 0.150 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.246 -1.505 -0.363 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.039 -1.439 -2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.292 -2.900 -1.513 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.345 -3.351 -2.505 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.788 -1.658 -2.612 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.288 -1.328 -4.561 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.639 -2.947 -4.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.469 -2.903 -6.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.896 -3.853 -4.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.526 -2.284 -4.832 1.00 0.00 H new ATOM 344 N PHE A 20 -15.556 1.714 0.865 1.00 0.00 N ATOM 345 CA PHE A 20 -16.317 2.505 1.873 1.00 0.00 C ATOM 346 C PHE A 20 -15.391 3.526 2.531 1.00 0.00 C ATOM 347 O PHE A 20 -15.726 4.688 2.652 1.00 0.00 O ATOM 348 CB PHE A 20 -16.796 1.480 2.901 1.00 0.00 C ATOM 349 CG PHE A 20 -18.222 1.087 2.600 1.00 0.00 C ATOM 350 CD1 PHE A 20 -19.278 1.862 3.088 1.00 0.00 C ATOM 351 CD2 PHE A 20 -18.485 -0.055 1.834 1.00 0.00 C ATOM 352 CE1 PHE A 20 -20.601 1.497 2.811 1.00 0.00 C ATOM 353 CE2 PHE A 20 -19.808 -0.421 1.557 1.00 0.00 C ATOM 354 CZ PHE A 20 -20.866 0.355 2.046 1.00 0.00 C ATOM 0 H PHE A 20 -14.546 1.691 1.004 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.148 3.056 1.432 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -16.153 0.600 2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -16.728 1.898 3.905 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -19.073 2.743 3.679 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -17.668 -0.653 1.457 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -21.417 2.096 3.187 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -20.012 -1.302 0.966 1.00 0.00 H new ATOM 0 HZ PHE A 20 -21.886 0.072 1.833 1.00 0.00 H new