USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 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+ -120:sc= 0 (180deg=-0.0538) USER MOD Single : A 15 HIS : no HE2:sc= -0.623 X(o=-0.62,f=-0.47) USER MOD Single : A 16 SER OG : rot 180:sc= 0 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 199 N GLY A 11 1.579 1.354 1.977 1.00 0.00 N ATOM 200 CA GLY A 11 2.333 1.517 3.252 1.00 0.00 C ATOM 201 C GLY A 11 3.474 0.511 3.290 1.00 0.00 C ATOM 202 O GLY A 11 4.633 0.859 3.187 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.724 2.531 3.330 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.669 1.365 4.103 1.00 0.00 H new ATOM 206 N LYS A 12 3.149 -0.733 3.422 1.00 0.00 N ATOM 207 CA LYS A 12 4.208 -1.782 3.450 1.00 0.00 C ATOM 208 C LYS A 12 4.746 -2.012 2.032 1.00 0.00 C ATOM 209 O LYS A 12 5.644 -2.802 1.816 1.00 0.00 O ATOM 210 CB LYS A 12 3.508 -3.040 3.972 1.00 0.00 C ATOM 211 CG LYS A 12 3.733 -3.165 5.481 1.00 0.00 C ATOM 212 CD LYS A 12 2.670 -2.355 6.225 1.00 0.00 C ATOM 213 CE LYS A 12 2.389 -3.005 7.583 1.00 0.00 C ATOM 214 NZ LYS A 12 3.573 -2.681 8.432 1.00 0.00 N ATOM 0 H LYS A 12 2.194 -1.078 3.513 1.00 0.00 H new ATOM 0 HA LYS A 12 5.056 -1.504 4.076 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.441 -2.990 3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.896 -3.922 3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.684 -4.212 5.781 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.728 -2.805 5.742 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.011 -1.329 6.365 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.754 -2.309 5.636 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.472 -2.614 8.023 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.261 -4.083 7.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.030 -3.563 8.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.250 -2.115 7.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.265 -2.139 9.265 1.00 0.00 H new ATOM 228 N PHE A 13 4.194 -1.324 1.069 1.00 0.00 N ATOM 229 CA PHE A 13 4.650 -1.481 -0.341 1.00 0.00 C ATOM 230 C PHE A 13 5.843 -0.579 -0.611 1.00 0.00 C ATOM 231 O PHE A 13 6.840 -0.978 -1.179 1.00 0.00 O ATOM 232 CB PHE A 13 3.451 -1.023 -1.158 1.00 0.00 C ATOM 233 CG PHE A 13 3.495 -1.627 -2.536 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.183 -0.973 -3.563 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.848 -2.840 -2.786 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.222 -1.534 -4.846 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.887 -3.402 -4.066 1.00 0.00 C ATOM 238 CZ PHE A 13 3.574 -2.749 -5.097 1.00 0.00 C ATOM 0 H PHE A 13 3.438 -0.652 1.202 1.00 0.00 H new ATOM 0 HA PHE A 13 4.964 -2.498 -0.576 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.528 -1.313 -0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.446 0.065 -1.230 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.684 -0.036 -3.367 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.318 -3.343 -1.991 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.752 -1.030 -5.641 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.387 -4.340 -4.259 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.604 -3.183 -6.086 1.00 0.00 H new ATOM 248 N LEU A 14 5.727 0.642 -0.204 1.00 0.00 N ATOM 249 CA LEU A 14 6.828 1.622 -0.416 1.00 0.00 C ATOM 250 C LEU A 14 8.063 1.229 0.398 1.00 0.00 C ATOM 251 O LEU A 14 9.110 1.834 0.283 1.00 0.00 O ATOM 252 CB LEU A 14 6.258 2.955 0.070 1.00 0.00 C ATOM 253 CG LEU A 14 6.617 4.076 -0.911 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.248 3.661 -2.338 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.836 5.337 -0.537 1.00 0.00 C ATOM 0 H LEU A 14 4.907 1.015 0.274 1.00 0.00 H new ATOM 0 HA LEU A 14 7.148 1.667 -1.457 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.175 2.881 0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.652 3.188 1.059 1.00 0.00 H new ATOM 0 HG LEU A 14 7.688 4.270 -0.860 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.507 4.464 -3.029 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.797 2.759 -2.608 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.177 3.465 -2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.086 6.139 -1.231 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.767 5.132 -0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.097 5.640 0.477 1.00 0.00 H new ATOM 267 N HIS A 15 7.956 0.220 1.214 1.00 0.00 N ATOM 268 CA HIS A 15 9.137 -0.202 2.017 1.00 0.00 C ATOM 269 C HIS A 15 10.260 -0.619 1.077 1.00 0.00 C ATOM 270 O HIS A 15 11.429 -0.432 1.351 1.00 0.00 O ATOM 271 CB HIS A 15 8.660 -1.390 2.855 1.00 0.00 C ATOM 272 CG HIS A 15 8.571 -0.983 4.301 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.561 -0.234 4.920 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.619 -1.213 5.264 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.185 -0.043 6.197 1.00 0.00 C ATOM 276 NE2 HIS A 15 8.009 -0.618 6.460 1.00 0.00 N ATOM 0 H HIS A 15 7.108 -0.328 1.360 1.00 0.00 H new ATOM 0 HA HIS A 15 9.520 0.597 2.652 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.687 -1.730 2.502 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.349 -2.227 2.744 1.00 0.00 H new ATOM 0 HD1 HIS A 15 10.418 0.109 4.486 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.706 -1.771 5.116 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.764 0.509 6.922 1.00 0.00 H new ATOM 284 N SER A 16 9.900 -1.172 -0.038 1.00 0.00 N ATOM 285 CA SER A 16 10.923 -1.603 -1.029 1.00 0.00 C ATOM 286 C SER A 16 11.446 -0.390 -1.787 1.00 0.00 C ATOM 287 O SER A 16 12.565 -0.367 -2.262 1.00 0.00 O ATOM 288 CB SER A 16 10.180 -2.542 -1.974 1.00 0.00 C ATOM 289 OG SER A 16 11.098 -3.098 -2.904 1.00 0.00 O ATOM 0 H SER A 16 8.933 -1.347 -0.312 1.00 0.00 H new ATOM 0 HA SER A 16 11.781 -2.089 -0.563 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.693 -3.336 -1.407 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.395 -1.999 -2.501 1.00 0.00 H new ATOM 0 HG SER A 16 10.623 -3.703 -3.511 1.00 0.00 H new ATOM 295 N ALA A 17 10.639 0.619 -1.896 1.00 0.00 N ATOM 296 CA ALA A 17 11.070 1.849 -2.615 1.00 0.00 C ATOM 297 C ALA A 17 12.040 2.645 -1.744 1.00 0.00 C ATOM 298 O ALA A 17 12.733 3.527 -2.208 1.00 0.00 O ATOM 299 CB ALA A 17 9.787 2.646 -2.856 1.00 0.00 C ATOM 0 H ALA A 17 9.693 0.649 -1.517 1.00 0.00 H new ATOM 0 HA ALA A 17 11.585 1.624 -3.549 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.026 3.569 -3.384 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.098 2.053 -3.457 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.322 2.885 -1.900 1.00 0.00 H new ATOM 305 N LYS A 18 12.096 2.328 -0.483 1.00 0.00 N ATOM 306 CA LYS A 18 13.023 3.057 0.428 1.00 0.00 C ATOM 307 C LYS A 18 14.441 2.516 0.266 1.00 0.00 C ATOM 308 O LYS A 18 15.405 3.133 0.671 1.00 0.00 O ATOM 309 CB LYS A 18 12.495 2.789 1.838 1.00 0.00 C ATOM 310 CG LYS A 18 11.720 4.013 2.334 1.00 0.00 C ATOM 311 CD LYS A 18 10.233 3.670 2.451 1.00 0.00 C ATOM 312 CE LYS A 18 9.662 4.299 3.725 1.00 0.00 C ATOM 313 NZ LYS A 18 9.446 3.156 4.656 1.00 0.00 N ATOM 0 H LYS A 18 11.540 1.595 -0.042 1.00 0.00 H new ATOM 0 HA LYS A 18 13.063 4.125 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.848 1.912 1.835 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.323 2.572 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.107 4.332 3.302 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.858 4.846 1.645 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.694 4.038 1.578 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.099 2.589 2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.352 5.028 4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.729 4.824 3.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.055 3.508 5.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.779 2.482 4.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.352 2.679 4.837 1.00 0.00 H new ATOM 327 N LYS A 19 14.570 1.372 -0.337 1.00 0.00 N ATOM 328 CA LYS A 19 15.923 0.783 -0.546 1.00 0.00 C ATOM 329 C LYS A 19 16.540 1.351 -1.820 1.00 0.00 C ATOM 330 O LYS A 19 17.721 1.218 -2.072 1.00 0.00 O ATOM 331 CB LYS A 19 15.683 -0.718 -0.677 1.00 0.00 C ATOM 332 CG LYS A 19 14.899 -1.201 0.540 1.00 0.00 C ATOM 333 CD LYS A 19 15.778 -2.131 1.383 1.00 0.00 C ATOM 334 CE LYS A 19 16.516 -1.313 2.448 1.00 0.00 C ATOM 335 NZ LYS A 19 16.277 -2.039 3.728 1.00 0.00 N ATOM 0 H LYS A 19 13.795 0.815 -0.697 1.00 0.00 H new ATOM 0 HA LYS A 19 16.612 1.008 0.268 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.130 -0.933 -1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.633 -1.247 -0.747 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.576 -0.349 1.138 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.999 -1.726 0.220 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.164 -2.896 1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 19 16.495 -2.648 0.745 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.581 -1.245 2.226 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.135 -0.293 2.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.753 -1.538 4.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.255 -2.082 3.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.656 -3.005 3.655 1.00 0.00 H new ATOM 349 N PHE A 20 15.740 1.992 -2.617 1.00 0.00 N ATOM 350 CA PHE A 20 16.259 2.589 -3.878 1.00 0.00 C ATOM 351 C PHE A 20 16.201 4.119 -3.792 1.00 0.00 C ATOM 352 O PHE A 20 16.708 4.708 -2.859 1.00 0.00 O ATOM 353 CB PHE A 20 15.328 2.070 -4.973 1.00 0.00 C ATOM 354 CG PHE A 20 15.160 0.575 -4.832 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.275 -0.238 -4.585 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.889 0.003 -4.952 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.114 -1.623 -4.459 1.00 0.00 C ATOM 358 CE2 PHE A 20 13.730 -1.382 -4.825 1.00 0.00 C ATOM 359 CZ PHE A 20 14.842 -2.196 -4.579 1.00 0.00 C ATOM 0 H PHE A 20 14.743 2.130 -2.451 1.00 0.00 H new ATOM 0 HA PHE A 20 17.297 2.321 -4.073 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.358 2.563 -4.903 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.737 2.309 -5.955 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.256 0.203 -4.492 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.030 0.630 -5.143 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.972 -2.250 -4.269 1.00 0.00 H new ATOM 0 HE2 PHE A 20 12.748 -1.823 -4.917 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.719 -3.265 -4.482 1.00 0.00 H new