USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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=-0.13) USER MOD Single : A 16 SER OG : rot 180:sc= -0.439 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 10 -0.125 0.339 -1.250 1.00 0.00 N ATOM 167 CA ILE A 10 1.274 -0.139 -1.467 1.00 0.00 C ATOM 168 C ILE A 10 2.062 0.860 -2.315 1.00 0.00 C ATOM 169 O ILE A 10 3.255 0.725 -2.499 1.00 0.00 O ATOM 170 CB ILE A 10 1.127 -1.471 -2.200 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.519 -2.505 -1.243 1.00 0.00 C ATOM 172 CG2 ILE A 10 2.505 -1.943 -2.675 1.00 0.00 C ATOM 173 CD1 ILE A 10 0.789 -3.922 -1.758 1.00 0.00 C ATOM 0 HA ILE A 10 1.819 -0.246 -0.529 1.00 0.00 H new ATOM 0 HB ILE A 10 0.474 -1.351 -3.064 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.945 -2.385 -0.247 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.555 -2.341 -1.153 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.403 -2.894 -3.199 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.931 -1.201 -3.350 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.162 -2.071 -1.815 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.353 -4.648 -1.071 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.342 -4.042 -2.745 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.865 -4.086 -1.825 1.00 0.00 H new ATOM 185 N GLY A 11 1.410 1.861 -2.831 1.00 0.00 N ATOM 186 CA GLY A 11 2.132 2.865 -3.663 1.00 0.00 C ATOM 187 C GLY A 11 3.424 3.269 -2.962 1.00 0.00 C ATOM 188 O GLY A 11 4.423 3.559 -3.589 1.00 0.00 O ATOM 0 H GLY A 11 0.411 2.029 -2.714 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.353 2.448 -4.645 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.503 3.741 -3.823 1.00 0.00 H new ATOM 192 N LYS A 12 3.412 3.280 -1.664 1.00 0.00 N ATOM 193 CA LYS A 12 4.637 3.655 -0.906 1.00 0.00 C ATOM 194 C LYS A 12 5.607 2.475 -0.875 1.00 0.00 C ATOM 195 O LYS A 12 6.796 2.633 -1.067 1.00 0.00 O ATOM 196 CB LYS A 12 4.146 3.990 0.500 1.00 0.00 C ATOM 197 CG LYS A 12 5.047 5.063 1.104 1.00 0.00 C ATOM 198 CD LYS A 12 4.479 6.447 0.785 1.00 0.00 C ATOM 199 CE LYS A 12 5.596 7.348 0.246 1.00 0.00 C ATOM 200 NZ LYS A 12 5.410 8.665 0.926 1.00 0.00 N ATOM 0 H LYS A 12 2.603 3.044 -1.089 1.00 0.00 H new ATOM 0 HA LYS A 12 5.168 4.494 -1.356 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.115 4.342 0.464 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.156 3.096 1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.118 4.928 2.183 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.057 4.972 0.704 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.679 6.362 0.049 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.043 6.888 1.681 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.578 6.929 0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.528 7.452 -0.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.142 9.329 0.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.470 9.046 0.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.488 8.538 1.955 1.00 0.00 H new ATOM 214 N PHE A 13 5.108 1.291 -0.649 1.00 0.00 N ATOM 215 CA PHE A 13 6.003 0.104 -0.624 1.00 0.00 C ATOM 216 C PHE A 13 6.964 0.175 -1.795 1.00 0.00 C ATOM 217 O PHE A 13 8.164 0.043 -1.658 1.00 0.00 O ATOM 218 CB PHE A 13 5.070 -1.090 -0.788 1.00 0.00 C ATOM 219 CG PHE A 13 5.816 -2.355 -0.444 1.00 0.00 C ATOM 220 CD1 PHE A 13 6.729 -2.895 -1.358 1.00 0.00 C ATOM 221 CD2 PHE A 13 5.603 -2.985 0.787 1.00 0.00 C ATOM 222 CE1 PHE A 13 7.428 -4.065 -1.041 1.00 0.00 C ATOM 223 CE2 PHE A 13 6.302 -4.155 1.105 1.00 0.00 C ATOM 224 CZ PHE A 13 7.215 -4.695 0.192 1.00 0.00 C ATOM 0 H PHE A 13 4.121 1.096 -0.481 1.00 0.00 H new ATOM 0 HA PHE A 13 6.594 0.041 0.289 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.201 -0.979 -0.140 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.700 -1.139 -1.812 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.894 -2.408 -2.308 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.899 -2.568 1.492 1.00 0.00 H new ATOM 0 HE1 PHE A 13 8.131 -4.482 -1.747 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.137 -4.641 2.055 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.755 -5.597 0.438 1.00 0.00 H new ATOM 234 N LEU A 14 6.423 0.393 -2.945 1.00 0.00 N ATOM 235 CA LEU A 14 7.264 0.492 -4.167 1.00 0.00 C ATOM 236 C LEU A 14 8.457 1.394 -3.887 1.00 0.00 C ATOM 237 O LEU A 14 9.516 1.252 -4.466 1.00 0.00 O ATOM 238 CB LEU A 14 6.353 1.109 -5.228 1.00 0.00 C ATOM 239 CG LEU A 14 6.027 0.064 -6.295 1.00 0.00 C ATOM 240 CD1 LEU A 14 4.568 0.213 -6.726 1.00 0.00 C ATOM 241 CD2 LEU A 14 6.940 0.273 -7.505 1.00 0.00 C ATOM 0 H LEU A 14 5.422 0.509 -3.101 1.00 0.00 H new ATOM 0 HA LEU A 14 7.656 -0.472 -4.490 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.434 1.471 -4.767 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.841 1.970 -5.685 1.00 0.00 H new ATOM 0 HG LEU A 14 6.184 -0.935 -5.887 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.335 -0.532 -7.487 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.917 0.067 -5.864 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.410 1.211 -7.135 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.710 -0.471 -8.267 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.781 1.271 -7.913 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.981 0.168 -7.198 1.00 0.00 H new ATOM 253 N HIS A 15 8.287 2.316 -2.991 1.00 0.00 N ATOM 254 CA HIS A 15 9.400 3.238 -2.644 1.00 0.00 C ATOM 255 C HIS A 15 10.288 2.602 -1.582 1.00 0.00 C ATOM 256 O HIS A 15 11.496 2.560 -1.702 1.00 0.00 O ATOM 257 CB HIS A 15 8.715 4.489 -2.103 1.00 0.00 C ATOM 258 CG HIS A 15 9.533 5.701 -2.456 1.00 0.00 C ATOM 259 ND1 HIS A 15 10.912 5.729 -2.320 1.00 0.00 N ATOM 260 CD2 HIS A 15 9.180 6.933 -2.950 1.00 0.00 C ATOM 261 CE1 HIS A 15 11.335 6.941 -2.724 1.00 0.00 C ATOM 262 NE2 HIS A 15 10.319 7.714 -3.118 1.00 0.00 N ATOM 0 H HIS A 15 7.419 2.474 -2.479 1.00 0.00 H new ATOM 0 HA HIS A 15 10.041 3.465 -3.496 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.713 4.578 -2.523 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.602 4.416 -1.021 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.171 7.248 -3.174 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.370 7.251 -2.729 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.368 8.671 -3.467 1.00 0.00 H new ATOM 270 N SER A 16 9.689 2.101 -0.550 1.00 0.00 N ATOM 271 CA SER A 16 10.483 1.451 0.531 1.00 0.00 C ATOM 272 C SER A 16 11.138 0.188 -0.011 1.00 0.00 C ATOM 273 O SER A 16 12.127 -0.289 0.507 1.00 0.00 O ATOM 274 CB SER A 16 9.482 1.116 1.640 1.00 0.00 C ATOM 275 OG SER A 16 8.168 1.451 1.212 1.00 0.00 O ATOM 0 H SER A 16 8.680 2.110 -0.402 1.00 0.00 H new ATOM 0 HA SER A 16 11.278 2.095 0.906 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.536 0.055 1.885 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.731 1.666 2.547 1.00 0.00 H new ATOM 0 HG SER A 16 7.528 1.235 1.922 1.00 0.00 H new ATOM 281 N ALA A 17 10.604 -0.338 -1.070 1.00 0.00 N ATOM 282 CA ALA A 17 11.205 -1.554 -1.675 1.00 0.00 C ATOM 283 C ALA A 17 12.421 -1.136 -2.481 1.00 0.00 C ATOM 284 O ALA A 17 13.391 -1.858 -2.602 1.00 0.00 O ATOM 285 CB ALA A 17 10.126 -2.132 -2.582 1.00 0.00 C ATOM 0 H ALA A 17 9.776 0.021 -1.545 1.00 0.00 H new ATOM 0 HA ALA A 17 11.525 -2.289 -0.936 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.501 -3.035 -3.064 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.245 -2.376 -1.989 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.859 -1.399 -3.343 1.00 0.00 H new ATOM 291 N LYS A 18 12.378 0.049 -3.005 1.00 0.00 N ATOM 292 CA LYS A 18 13.533 0.561 -3.782 1.00 0.00 C ATOM 293 C LYS A 18 14.660 0.903 -2.810 1.00 0.00 C ATOM 294 O LYS A 18 15.790 1.125 -3.198 1.00 0.00 O ATOM 295 CB LYS A 18 13.018 1.814 -4.490 1.00 0.00 C ATOM 296 CG LYS A 18 14.166 2.476 -5.252 1.00 0.00 C ATOM 297 CD LYS A 18 13.743 3.874 -5.705 1.00 0.00 C ATOM 298 CE LYS A 18 14.981 4.663 -6.139 1.00 0.00 C ATOM 299 NZ LYS A 18 14.950 4.638 -7.628 1.00 0.00 N ATOM 0 H LYS A 18 11.588 0.690 -2.929 1.00 0.00 H new ATOM 0 HA LYS A 18 13.923 -0.160 -4.501 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.214 1.552 -5.178 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.601 2.510 -3.763 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.049 2.541 -4.616 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.439 1.870 -6.116 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.036 3.802 -6.531 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.233 4.393 -4.893 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.951 5.685 -5.760 1.00 0.00 H new ATOM 0 HE3 LYS A 18 15.894 4.208 -5.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 15.769 5.160 -8.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.987 3.653 -7.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.073 5.084 -7.965 1.00 0.00 H new ATOM 313 N LYS A 19 14.353 0.933 -1.541 1.00 0.00 N ATOM 314 CA LYS A 19 15.397 1.244 -0.523 1.00 0.00 C ATOM 315 C LYS A 19 16.144 -0.031 -0.145 1.00 0.00 C ATOM 316 O LYS A 19 17.344 -0.040 0.044 1.00 0.00 O ATOM 317 CB LYS A 19 14.628 1.786 0.685 1.00 0.00 C ATOM 318 CG LYS A 19 15.380 2.969 1.309 1.00 0.00 C ATOM 319 CD LYS A 19 16.890 2.703 1.298 1.00 0.00 C ATOM 320 CE LYS A 19 17.525 3.286 2.562 1.00 0.00 C ATOM 321 NZ LYS A 19 18.774 2.498 2.758 1.00 0.00 N ATOM 0 H LYS A 19 13.422 0.755 -1.165 1.00 0.00 H new ATOM 0 HA LYS A 19 16.134 1.958 -0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.631 2.102 0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.499 0.997 1.426 1.00 0.00 H new ATOM 0 HG2 LYS A 19 15.160 3.882 0.755 1.00 0.00 H new ATOM 0 HG3 LYS A 19 15.039 3.127 2.332 1.00 0.00 H new ATOM 0 HD2 LYS A 19 17.080 1.631 1.245 1.00 0.00 H new ATOM 0 HD3 LYS A 19 17.342 3.151 0.413 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.742 4.348 2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.859 3.191 3.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 19.269 2.838 3.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 18.535 1.493 2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 19.391 2.613 1.929 1.00 0.00 H new ATOM 335 N PHE A 20 15.425 -1.102 -0.036 1.00 0.00 N ATOM 336 CA PHE A 20 16.047 -2.404 0.332 1.00 0.00 C ATOM 337 C PHE A 20 16.700 -3.043 -0.897 1.00 0.00 C ATOM 338 O PHE A 20 16.239 -4.051 -1.395 1.00 0.00 O ATOM 339 CB PHE A 20 14.878 -3.256 0.828 1.00 0.00 C ATOM 340 CG PHE A 20 15.393 -4.429 1.625 1.00 0.00 C ATOM 341 CD1 PHE A 20 15.617 -4.298 3.001 1.00 0.00 C ATOM 342 CD2 PHE A 20 15.639 -5.651 0.989 1.00 0.00 C ATOM 343 CE1 PHE A 20 16.087 -5.391 3.740 1.00 0.00 C ATOM 344 CE2 PHE A 20 16.110 -6.743 1.727 1.00 0.00 C ATOM 345 CZ PHE A 20 16.333 -6.614 3.103 1.00 0.00 C ATOM 0 H PHE A 20 14.417 -1.137 -0.187 1.00 0.00 H new ATOM 0 HA PHE A 20 16.830 -2.300 1.083 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.213 -2.651 1.445 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.292 -3.611 -0.019 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.428 -3.355 3.492 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.465 -5.752 -0.072 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.260 -5.291 4.801 1.00 0.00 H new ATOM 0 HE2 PHE A 20 16.301 -7.685 1.235 1.00 0.00 H new ATOM 0 HZ PHE A 20 16.695 -7.457 3.673 1.00 0.00 H new