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 :FLIP no HD1:sc= -0.709 F(o=-1.3,f=-0.71) USER MOD Single : A 16 SER OG : rot -72:sc= 0.375 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 1.371 0.078 1.973 1.00 0.00 N ATOM 200 CA GLY A 11 2.130 0.646 3.121 1.00 0.00 C ATOM 201 C GLY A 11 3.538 0.080 3.072 1.00 0.00 C ATOM 202 O GLY A 11 4.502 0.778 2.831 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.153 1.734 3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.647 0.388 4.063 1.00 0.00 H new ATOM 206 N LYS A 12 3.645 -1.194 3.262 1.00 0.00 N ATOM 207 CA LYS A 12 4.976 -1.852 3.190 1.00 0.00 C ATOM 208 C LYS A 12 5.436 -1.868 1.734 1.00 0.00 C ATOM 209 O LYS A 12 6.569 -2.182 1.425 1.00 0.00 O ATOM 210 CB LYS A 12 4.748 -3.274 3.703 1.00 0.00 C ATOM 211 CG LYS A 12 5.167 -3.366 5.172 1.00 0.00 C ATOM 212 CD LYS A 12 5.143 -4.829 5.620 1.00 0.00 C ATOM 213 CE LYS A 12 3.750 -5.182 6.148 1.00 0.00 C ATOM 214 NZ LYS A 12 3.650 -6.667 6.037 1.00 0.00 N ATOM 0 H LYS A 12 2.864 -1.818 3.466 1.00 0.00 H new ATOM 0 HA LYS A 12 5.740 -1.340 3.775 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.698 -3.545 3.597 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.322 -3.983 3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.166 -2.951 5.303 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.493 -2.774 5.791 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.402 -5.480 4.785 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.890 -4.994 6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.627 -4.856 7.181 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.972 -4.691 5.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.720 -6.979 6.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.763 -6.949 5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.397 -7.109 6.609 1.00 0.00 H new ATOM 228 N PHE A 13 4.554 -1.518 0.836 1.00 0.00 N ATOM 229 CA PHE A 13 4.911 -1.491 -0.605 1.00 0.00 C ATOM 230 C PHE A 13 5.898 -0.367 -0.867 1.00 0.00 C ATOM 231 O PHE A 13 6.930 -0.549 -1.481 1.00 0.00 O ATOM 232 CB PHE A 13 3.590 -1.217 -1.317 1.00 0.00 C ATOM 233 CG PHE A 13 3.630 -1.791 -2.708 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.497 -1.247 -3.660 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.803 -2.867 -3.043 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.540 -1.781 -4.953 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.845 -3.404 -4.336 1.00 0.00 C ATOM 238 CZ PHE A 13 3.714 -2.862 -5.291 1.00 0.00 C ATOM 0 H PHE A 13 3.593 -1.248 1.045 1.00 0.00 H new ATOM 0 HA PHE A 13 5.379 -2.415 -0.944 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.766 -1.658 -0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.407 -0.143 -1.362 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.134 -0.415 -3.398 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.133 -3.284 -2.306 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.209 -1.361 -5.690 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.207 -4.236 -4.596 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.748 -3.277 -6.288 1.00 0.00 H new ATOM 248 N LEU A 14 5.580 0.795 -0.396 1.00 0.00 N ATOM 249 CA LEU A 14 6.487 1.958 -0.599 1.00 0.00 C ATOM 250 C LEU A 14 7.695 1.837 0.321 1.00 0.00 C ATOM 251 O LEU A 14 8.775 2.297 0.014 1.00 0.00 O ATOM 252 CB LEU A 14 5.654 3.191 -0.250 1.00 0.00 C ATOM 253 CG LEU A 14 6.090 4.371 -1.122 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.063 3.959 -2.595 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.128 5.544 -0.907 1.00 0.00 C ATOM 0 H LEU A 14 4.727 0.997 0.125 1.00 0.00 H new ATOM 0 HA LEU A 14 6.867 2.015 -1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.595 2.983 -0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.778 3.440 0.804 1.00 0.00 H new ATOM 0 HG LEU A 14 7.102 4.670 -0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.374 4.801 -3.214 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.744 3.123 -2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.052 3.660 -2.871 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.436 6.386 -1.527 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.118 5.241 -1.183 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.145 5.841 0.142 1.00 0.00 H new ATOM 267 N HIS A 15 7.522 1.202 1.439 1.00 0.00 N ATOM 268 CA HIS A 15 8.668 1.029 2.371 1.00 0.00 C ATOM 269 C HIS A 15 9.798 0.329 1.627 1.00 0.00 C ATOM 270 O HIS A 15 10.958 0.435 1.973 1.00 0.00 O ATOM 271 CB HIS A 15 8.140 0.154 3.509 1.00 0.00 C ATOM 272 CG HIS A 15 7.299 0.987 4.438 1.00 0.00 C ATOM 273 ND1 HIS A 15 6.264 0.660 5.277 1.00 0.00 N flip ATOM 274 CD2 HIS A 15 7.487 2.354 4.586 1.00 0.00 C flip ATOM 275 CE1 HIS A 15 5.815 1.800 5.937 1.00 0.00 C flip ATOM 276 NE2 HIS A 15 6.586 2.791 5.484 1.00 0.00 N flip ATOM 0 H HIS A 15 6.640 0.795 1.750 1.00 0.00 H new ATOM 0 HA HIS A 15 9.054 1.974 2.754 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.549 -0.668 3.105 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.972 -0.291 4.055 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.222 2.957 4.074 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.015 1.868 6.660 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.502 3.763 5.783 1.00 0.00 H new ATOM 284 N SER A 16 9.454 -0.371 0.588 1.00 0.00 N ATOM 285 CA SER A 16 10.482 -1.077 -0.221 1.00 0.00 C ATOM 286 C SER A 16 11.163 -0.081 -1.146 1.00 0.00 C ATOM 287 O SER A 16 12.304 -0.244 -1.534 1.00 0.00 O ATOM 288 CB SER A 16 9.704 -2.113 -1.027 1.00 0.00 C ATOM 289 OG SER A 16 10.615 -2.902 -1.781 1.00 0.00 O ATOM 0 H SER A 16 8.495 -0.486 0.260 1.00 0.00 H new ATOM 0 HA SER A 16 11.257 -1.541 0.389 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.122 -2.748 -0.359 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.997 -1.617 -1.692 1.00 0.00 H new ATOM 0 HG SER A 16 10.983 -2.366 -2.514 1.00 0.00 H new ATOM 295 N ALA A 17 10.465 0.957 -1.492 1.00 0.00 N ATOM 296 CA ALA A 17 11.056 1.990 -2.386 1.00 0.00 C ATOM 297 C ALA A 17 12.307 2.573 -1.735 1.00 0.00 C ATOM 298 O ALA A 17 13.117 3.212 -2.376 1.00 0.00 O ATOM 299 CB ALA A 17 9.976 3.061 -2.535 1.00 0.00 C ATOM 0 H ALA A 17 9.506 1.138 -1.195 1.00 0.00 H new ATOM 0 HA ALA A 17 11.352 1.585 -3.354 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.341 3.858 -3.183 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.082 2.618 -2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.734 3.472 -1.555 1.00 0.00 H new ATOM 305 N LYS A 18 12.468 2.347 -0.465 1.00 0.00 N ATOM 306 CA LYS A 18 13.669 2.875 0.241 1.00 0.00 C ATOM 307 C LYS A 18 14.875 1.990 -0.072 1.00 0.00 C ATOM 308 O LYS A 18 16.012 2.372 0.119 1.00 0.00 O ATOM 309 CB LYS A 18 13.316 2.807 1.728 1.00 0.00 C ATOM 310 CG LYS A 18 13.362 4.212 2.335 1.00 0.00 C ATOM 311 CD LYS A 18 11.971 4.846 2.269 1.00 0.00 C ATOM 312 CE LYS A 18 11.419 5.014 3.687 1.00 0.00 C ATOM 313 NZ LYS A 18 11.125 6.467 3.813 1.00 0.00 N ATOM 0 H LYS A 18 11.820 1.818 0.118 1.00 0.00 H new ATOM 0 HA LYS A 18 13.926 3.890 -0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.322 2.377 1.856 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.016 2.153 2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.701 4.161 3.370 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.080 4.829 1.795 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.024 5.814 1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.302 4.220 1.679 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.521 4.415 3.835 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.144 4.691 4.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.742 6.663 4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.000 7.012 3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.427 6.744 3.093 1.00 0.00 H new ATOM 327 N LYS A 19 14.624 0.810 -0.557 1.00 0.00 N ATOM 328 CA LYS A 19 15.739 -0.120 -0.897 1.00 0.00 C ATOM 329 C LYS A 19 16.247 0.162 -2.310 1.00 0.00 C ATOM 330 O LYS A 19 17.283 -0.326 -2.721 1.00 0.00 O ATOM 331 CB LYS A 19 15.128 -1.519 -0.811 1.00 0.00 C ATOM 332 CG LYS A 19 16.119 -2.546 -1.362 1.00 0.00 C ATOM 333 CD LYS A 19 15.809 -3.924 -0.775 1.00 0.00 C ATOM 334 CE LYS A 19 16.802 -4.241 0.346 1.00 0.00 C ATOM 335 NZ LYS A 19 15.966 -4.432 1.564 1.00 0.00 N ATOM 0 H LYS A 19 13.689 0.444 -0.735 1.00 0.00 H new ATOM 0 HA LYS A 19 16.591 -0.008 -0.227 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.881 -1.756 0.224 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.198 -1.556 -1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.056 -2.580 -2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 19 17.139 -2.254 -1.111 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.790 -3.945 -0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.870 -4.684 -1.554 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.379 -5.138 0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 19 17.516 -3.428 0.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.579 -4.653 2.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.434 -3.560 1.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.301 -5.216 1.409 1.00 0.00 H new ATOM 349 N PHE A 20 15.526 0.950 -3.052 1.00 0.00 N ATOM 350 CA PHE A 20 15.957 1.276 -4.442 1.00 0.00 C ATOM 351 C PHE A 20 16.264 2.771 -4.557 1.00 0.00 C ATOM 352 O PHE A 20 15.398 3.561 -4.875 1.00 0.00 O ATOM 353 CB PHE A 20 14.768 0.904 -5.330 1.00 0.00 C ATOM 354 CG PHE A 20 14.242 -0.455 -4.935 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.131 -1.517 -4.730 1.00 0.00 C ATOM 356 CD2 PHE A 20 12.865 -0.654 -4.777 1.00 0.00 C ATOM 357 CE1 PHE A 20 14.643 -2.777 -4.367 1.00 0.00 C ATOM 358 CE2 PHE A 20 12.377 -1.915 -4.413 1.00 0.00 C ATOM 359 CZ PHE A 20 13.266 -2.976 -4.209 1.00 0.00 C ATOM 0 H PHE A 20 14.652 1.386 -2.757 1.00 0.00 H new ATOM 0 HA PHE A 20 16.860 0.739 -4.731 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.981 1.652 -5.232 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.072 0.897 -6.377 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.193 -1.364 -4.852 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.179 0.165 -4.936 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.329 -3.596 -4.209 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.315 -2.069 -4.290 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.890 -3.949 -3.929 1.00 0.00 H new