USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=4 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+ -133:sc= -0.0135 (180deg=-0.301) USER MOD Single : A 15 HIS :FLIP no HE2:sc= -0.7 F(o=-1.2,f=-0.7) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= -0.37 (180deg=-1.34) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.662 -2.417 0.357 1.00 0.00 N ATOM 195 CA GLY A 11 -2.566 -2.649 -0.804 1.00 0.00 C ATOM 196 C GLY A 11 -4.023 -2.642 -0.333 1.00 0.00 C ATOM 197 O GLY A 11 -4.859 -1.952 -0.879 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.413 -1.875 -1.556 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.331 -3.603 -1.276 1.00 0.00 H new ATOM 201 N LYS A 12 -4.328 -3.413 0.674 1.00 0.00 N ATOM 202 CA LYS A 12 -5.729 -3.468 1.184 1.00 0.00 C ATOM 203 C LYS A 12 -6.179 -2.097 1.698 1.00 0.00 C ATOM 204 O LYS A 12 -7.357 -1.802 1.753 1.00 0.00 O ATOM 205 CB LYS A 12 -5.681 -4.471 2.336 1.00 0.00 C ATOM 206 CG LYS A 12 -6.515 -5.703 1.982 1.00 0.00 C ATOM 207 CD LYS A 12 -5.879 -6.944 2.610 1.00 0.00 C ATOM 208 CE LYS A 12 -6.499 -7.196 3.986 1.00 0.00 C ATOM 209 NZ LYS A 12 -7.824 -7.819 3.703 1.00 0.00 N ATOM 0 H LYS A 12 -3.665 -4.010 1.168 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.435 -3.755 0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.650 -4.763 2.534 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.063 -4.011 3.247 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.536 -5.581 2.344 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.572 -5.818 0.900 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.033 -7.810 1.966 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.802 -6.805 2.705 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.873 -7.856 4.586 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.611 -6.267 4.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.556 -7.353 4.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.051 -7.708 2.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.790 -8.831 3.941 1.00 0.00 H new ATOM 223 N PHE A 13 -5.257 -1.258 2.080 1.00 0.00 N ATOM 224 CA PHE A 13 -5.645 0.085 2.596 1.00 0.00 C ATOM 225 C PHE A 13 -6.301 0.903 1.485 1.00 0.00 C ATOM 226 O PHE A 13 -7.348 1.489 1.669 1.00 0.00 O ATOM 227 CB PHE A 13 -4.337 0.734 3.046 1.00 0.00 C ATOM 228 CG PHE A 13 -4.223 0.637 4.548 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.574 -0.550 5.203 1.00 0.00 C ATOM 230 CD2 PHE A 13 -3.767 1.735 5.287 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.466 -0.639 6.598 1.00 0.00 C ATOM 232 CE2 PHE A 13 -3.659 1.646 6.681 1.00 0.00 C ATOM 233 CZ PHE A 13 -4.009 0.459 7.335 1.00 0.00 C ATOM 0 H PHE A 13 -4.254 -1.443 2.058 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.365 0.023 3.412 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.490 0.238 2.573 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.310 1.778 2.734 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.928 -1.397 4.634 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.498 2.651 4.782 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.735 -1.555 7.103 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.306 2.493 7.251 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.926 0.391 8.410 1.00 0.00 H new ATOM 243 N LEU A 14 -5.701 0.938 0.327 1.00 0.00 N ATOM 244 CA LEU A 14 -6.307 1.710 -0.796 1.00 0.00 C ATOM 245 C LEU A 14 -7.585 1.011 -1.256 1.00 0.00 C ATOM 246 O LEU A 14 -8.463 1.610 -1.844 1.00 0.00 O ATOM 247 CB LEU A 14 -5.257 1.695 -1.908 1.00 0.00 C ATOM 248 CG LEU A 14 -5.134 3.092 -2.519 1.00 0.00 C ATOM 249 CD1 LEU A 14 -6.475 3.512 -3.126 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.733 4.089 -1.431 1.00 0.00 C ATOM 0 H LEU A 14 -4.822 0.468 0.110 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.572 2.728 -0.511 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.294 1.376 -1.508 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.537 0.975 -2.677 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.374 3.078 -3.301 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.382 4.508 -3.560 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.761 2.803 -3.903 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.238 3.525 -2.348 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.645 5.085 -1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.493 4.100 -0.649 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.775 3.794 -1.002 1.00 0.00 H new ATOM 262 N HIS A 15 -7.689 -0.260 -0.984 1.00 0.00 N ATOM 263 CA HIS A 15 -8.900 -1.028 -1.393 1.00 0.00 C ATOM 264 C HIS A 15 -10.009 -0.851 -0.360 1.00 0.00 C ATOM 265 O HIS A 15 -11.053 -0.292 -0.634 1.00 0.00 O ATOM 266 CB HIS A 15 -8.433 -2.485 -1.438 1.00 0.00 C ATOM 267 CG HIS A 15 -9.338 -3.283 -2.336 1.00 0.00 C ATOM 268 ND1 HIS A 15 -9.304 -4.597 -2.731 1.00 0.00 N flip ATOM 269 CD2 HIS A 15 -10.448 -2.730 -2.953 1.00 0.00 C flip ATOM 270 CE1 HIS A 15 -10.374 -4.858 -3.582 1.00 0.00 C flip ATOM 271 NE2 HIS A 15 -11.031 -3.700 -3.683 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.981 -0.805 -0.492 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.305 -0.695 -2.349 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.407 -2.536 -1.802 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.436 -2.909 -0.434 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -8.601 -5.279 -2.444 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -10.785 -1.708 -2.865 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.620 -5.796 -4.058 1.00 0.00 H new ATOM 279 N SER A 16 -9.784 -1.331 0.819 1.00 0.00 N ATOM 280 CA SER A 16 -10.814 -1.209 1.890 1.00 0.00 C ATOM 281 C SER A 16 -11.361 0.216 1.946 1.00 0.00 C ATOM 282 O SER A 16 -12.528 0.438 2.194 1.00 0.00 O ATOM 283 CB SER A 16 -10.087 -1.557 3.189 1.00 0.00 C ATOM 284 OG SER A 16 -10.749 -0.927 4.279 1.00 0.00 O ATOM 0 H SER A 16 -8.926 -1.808 1.097 1.00 0.00 H new ATOM 0 HA SER A 16 -11.666 -1.866 1.713 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.071 -2.637 3.333 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.049 -1.227 3.139 1.00 0.00 H new ATOM 0 HG SER A 16 -10.287 -1.149 5.114 1.00 0.00 H new ATOM 290 N ALA A 17 -10.523 1.176 1.717 1.00 0.00 N ATOM 291 CA ALA A 17 -10.979 2.596 1.756 1.00 0.00 C ATOM 292 C ALA A 17 -11.908 2.891 0.575 1.00 0.00 C ATOM 293 O ALA A 17 -12.977 3.445 0.739 1.00 0.00 O ATOM 294 CB ALA A 17 -9.700 3.429 1.657 1.00 0.00 C ATOM 0 H ALA A 17 -9.534 1.045 1.503 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.541 2.821 2.662 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.953 4.489 1.679 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.047 3.194 2.498 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.187 3.198 0.723 1.00 0.00 H new ATOM 300 N LYS A 18 -11.513 2.523 -0.611 1.00 0.00 N ATOM 301 CA LYS A 18 -12.382 2.783 -1.795 1.00 0.00 C ATOM 302 C LYS A 18 -13.447 1.687 -1.915 1.00 0.00 C ATOM 303 O LYS A 18 -14.224 1.663 -2.850 1.00 0.00 O ATOM 304 CB LYS A 18 -11.431 2.754 -2.998 1.00 0.00 C ATOM 305 CG LYS A 18 -12.225 2.497 -4.283 1.00 0.00 C ATOM 306 CD LYS A 18 -11.287 2.566 -5.490 1.00 0.00 C ATOM 307 CE LYS A 18 -11.670 3.756 -6.373 1.00 0.00 C ATOM 308 NZ LYS A 18 -11.616 4.940 -5.472 1.00 0.00 N ATOM 0 H LYS A 18 -10.630 2.055 -0.813 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.913 3.732 -1.723 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.897 3.701 -3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.681 1.975 -2.861 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.703 1.519 -4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.020 3.236 -4.385 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.255 2.667 -5.155 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.348 1.641 -6.063 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.979 3.865 -7.209 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.666 3.628 -6.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.477 5.801 -6.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.508 5.014 -4.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.825 4.833 -4.805 1.00 0.00 H new ATOM 322 N LYS A 19 -13.489 0.777 -0.980 1.00 0.00 N ATOM 323 CA LYS A 19 -14.502 -0.315 -1.057 1.00 0.00 C ATOM 324 C LYS A 19 -15.188 -0.525 0.296 1.00 0.00 C ATOM 325 O LYS A 19 -15.990 -1.423 0.460 1.00 0.00 O ATOM 326 CB LYS A 19 -13.707 -1.559 -1.446 1.00 0.00 C ATOM 327 CG LYS A 19 -14.673 -2.697 -1.772 1.00 0.00 C ATOM 328 CD LYS A 19 -14.571 -3.040 -3.259 1.00 0.00 C ATOM 329 CE LYS A 19 -15.099 -4.455 -3.493 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.653 -4.805 -4.871 1.00 0.00 N ATOM 0 H LYS A 19 -12.870 0.742 -0.170 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.292 -0.084 -1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.075 -1.345 -2.308 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.045 -1.851 -0.630 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.437 -3.573 -1.168 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.693 -2.405 -1.524 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.144 -2.324 -3.848 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.535 -2.968 -3.590 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.698 -5.153 -2.758 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.185 -4.491 -3.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.977 -5.765 -5.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.055 -4.127 -5.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.615 -4.768 -4.920 1.00 0.00 H new ATOM 344 N PHE A 20 -14.880 0.286 1.270 1.00 0.00 N ATOM 345 CA PHE A 20 -15.520 0.114 2.606 1.00 0.00 C ATOM 346 C PHE A 20 -15.821 1.478 3.235 1.00 0.00 C ATOM 347 O PHE A 20 -16.401 1.559 4.301 1.00 0.00 O ATOM 348 CB PHE A 20 -14.487 -0.647 3.437 1.00 0.00 C ATOM 349 CG PHE A 20 -15.186 -1.670 4.300 1.00 0.00 C ATOM 350 CD1 PHE A 20 -15.509 -2.928 3.776 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.511 -1.361 5.626 1.00 0.00 C ATOM 352 CE1 PHE A 20 -16.158 -3.877 4.578 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.159 -2.309 6.428 1.00 0.00 C ATOM 354 CZ PHE A 20 -16.482 -3.566 5.904 1.00 0.00 C ATOM 0 H PHE A 20 -14.216 1.057 1.200 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.470 -0.417 2.545 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.769 -1.139 2.781 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.925 0.047 4.061 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.258 -3.167 2.753 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.262 -0.391 6.031 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.408 -4.847 4.174 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.409 -2.070 7.451 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.982 -4.297 6.523 1.00 0.00 H new