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+ 151:sc= -0.0226 (180deg=-0.712) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -2 F(o=-3!,f=-2) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -107:sc= -1.19 (180deg=-3.14!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 0.971 0.560 1.510 1.00 0.00 N ATOM 200 CA GLY A 11 1.752 1.215 2.599 1.00 0.00 C ATOM 201 C GLY A 11 3.021 0.416 2.866 1.00 0.00 C ATOM 202 O GLY A 11 4.106 0.955 2.968 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.006 2.236 2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.151 1.276 3.506 1.00 0.00 H new ATOM 206 N LYS A 12 2.887 -0.866 2.972 1.00 0.00 N ATOM 207 CA LYS A 12 4.075 -1.731 3.222 1.00 0.00 C ATOM 208 C LYS A 12 4.889 -1.866 1.937 1.00 0.00 C ATOM 209 O LYS A 12 6.022 -2.305 1.942 1.00 0.00 O ATOM 210 CB LYS A 12 3.498 -3.083 3.642 1.00 0.00 C ATOM 211 CG LYS A 12 4.579 -4.159 3.531 1.00 0.00 C ATOM 212 CD LYS A 12 4.318 -5.022 2.294 1.00 0.00 C ATOM 213 CE LYS A 12 3.916 -6.433 2.732 1.00 0.00 C ATOM 214 NZ LYS A 12 2.674 -6.247 3.530 1.00 0.00 N ATOM 0 H LYS A 12 2.000 -1.364 2.897 1.00 0.00 H new ATOM 0 HA LYS A 12 4.740 -1.324 3.984 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.128 -3.029 4.666 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.649 -3.340 3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.563 -3.695 3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.582 -4.780 4.427 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.528 -4.579 1.688 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.212 -5.064 1.671 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.740 -7.079 1.872 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.701 -6.901 3.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.081 -7.098 3.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.923 -6.087 4.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.149 -5.425 3.168 1.00 0.00 H new ATOM 228 N PHE A 13 4.312 -1.487 0.839 1.00 0.00 N ATOM 229 CA PHE A 13 5.025 -1.577 -0.462 1.00 0.00 C ATOM 230 C PHE A 13 6.116 -0.521 -0.529 1.00 0.00 C ATOM 231 O PHE A 13 7.229 -0.772 -0.950 1.00 0.00 O ATOM 232 CB PHE A 13 3.953 -1.291 -1.511 1.00 0.00 C ATOM 233 CG PHE A 13 4.290 -2.017 -2.787 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.947 -3.365 -2.938 1.00 0.00 C ATOM 235 CD2 PHE A 13 4.947 -1.340 -3.821 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.264 -4.039 -4.124 1.00 0.00 C ATOM 237 CE2 PHE A 13 5.263 -2.011 -5.007 1.00 0.00 C ATOM 238 CZ PHE A 13 4.921 -3.361 -5.159 1.00 0.00 C ATOM 0 H PHE A 13 3.364 -1.113 0.784 1.00 0.00 H new ATOM 0 HA PHE A 13 5.502 -2.546 -0.610 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.977 -1.611 -1.145 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.888 -0.219 -1.697 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.438 -3.886 -2.140 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.210 -0.299 -3.703 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.002 -5.080 -4.241 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.770 -1.489 -5.805 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.164 -3.879 -6.075 1.00 0.00 H new ATOM 248 N LEU A 14 5.790 0.661 -0.122 1.00 0.00 N ATOM 249 CA LEU A 14 6.783 1.770 -0.155 1.00 0.00 C ATOM 250 C LEU A 14 7.939 1.478 0.792 1.00 0.00 C ATOM 251 O LEU A 14 9.007 2.047 0.676 1.00 0.00 O ATOM 252 CB LEU A 14 6.008 3.015 0.281 1.00 0.00 C ATOM 253 CG LEU A 14 6.130 4.107 -0.787 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.921 3.502 -2.179 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.070 5.180 -0.534 1.00 0.00 C ATOM 0 H LEU A 14 4.870 0.916 0.237 1.00 0.00 H new ATOM 0 HA LEU A 14 7.224 1.901 -1.143 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.959 2.764 0.439 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.395 3.380 1.232 1.00 0.00 H new ATOM 0 HG LEU A 14 7.124 4.551 -0.737 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.009 4.284 -2.933 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.676 2.737 -2.360 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.929 3.054 -2.236 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.153 5.959 -1.292 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.078 4.730 -0.583 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.222 5.616 0.453 1.00 0.00 H new ATOM 267 N HIS A 15 7.751 0.585 1.714 1.00 0.00 N ATOM 268 CA HIS A 15 8.864 0.251 2.643 1.00 0.00 C ATOM 269 C HIS A 15 10.057 -0.212 1.817 1.00 0.00 C ATOM 270 O HIS A 15 11.201 0.050 2.134 1.00 0.00 O ATOM 271 CB HIS A 15 8.335 -0.879 3.530 1.00 0.00 C ATOM 272 CG HIS A 15 7.451 -0.309 4.608 1.00 0.00 C ATOM 273 ND1 HIS A 15 6.499 -0.888 5.411 1.00 0.00 N flip ATOM 274 CD2 HIS A 15 7.486 1.030 4.970 1.00 0.00 C flip ATOM 275 CE1 HIS A 15 5.953 0.071 6.258 1.00 0.00 C flip ATOM 276 NE2 HIS A 15 6.582 1.209 5.950 1.00 0.00 N flip ATOM 0 H HIS A 15 6.882 0.073 1.867 1.00 0.00 H new ATOM 0 HA HIS A 15 9.185 1.097 3.251 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.775 -1.595 2.928 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.167 -1.422 3.978 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.123 1.790 4.543 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.186 -0.073 7.004 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.399 2.104 6.403 1.00 0.00 H new ATOM 284 N SER A 16 9.780 -0.874 0.738 1.00 0.00 N ATOM 285 CA SER A 16 10.869 -1.352 -0.155 1.00 0.00 C ATOM 286 C SER A 16 11.397 -0.183 -0.980 1.00 0.00 C ATOM 287 O SER A 16 12.537 -0.161 -1.401 1.00 0.00 O ATOM 288 CB SER A 16 10.209 -2.385 -1.061 1.00 0.00 C ATOM 289 OG SER A 16 11.200 -2.995 -1.877 1.00 0.00 O ATOM 0 H SER A 16 8.836 -1.109 0.430 1.00 0.00 H new ATOM 0 HA SER A 16 11.711 -1.774 0.395 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.700 -3.140 -0.461 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.452 -1.909 -1.683 1.00 0.00 H new ATOM 0 HG SER A 16 10.779 -3.661 -2.460 1.00 0.00 H new ATOM 295 N ALA A 17 10.566 0.792 -1.202 1.00 0.00 N ATOM 296 CA ALA A 17 10.990 1.983 -1.992 1.00 0.00 C ATOM 297 C ALA A 17 12.303 2.534 -1.442 1.00 0.00 C ATOM 298 O ALA A 17 13.030 3.237 -2.115 1.00 0.00 O ATOM 299 CB ALA A 17 9.864 3.002 -1.813 1.00 0.00 C ATOM 0 H ALA A 17 9.602 0.818 -0.868 1.00 0.00 H new ATOM 0 HA ALA A 17 11.157 1.745 -3.042 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.103 3.910 -2.367 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.931 2.583 -2.189 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.754 3.241 -0.755 1.00 0.00 H new ATOM 305 N LYS A 18 12.607 2.215 -0.222 1.00 0.00 N ATOM 306 CA LYS A 18 13.872 2.715 0.386 1.00 0.00 C ATOM 307 C LYS A 18 15.080 2.173 -0.381 1.00 0.00 C ATOM 308 O LYS A 18 16.182 2.672 -0.267 1.00 0.00 O ATOM 309 CB LYS A 18 13.863 2.177 1.817 1.00 0.00 C ATOM 310 CG LYS A 18 14.982 2.841 2.619 1.00 0.00 C ATOM 311 CD LYS A 18 16.230 1.955 2.584 1.00 0.00 C ATOM 312 CE LYS A 18 16.065 0.803 3.582 1.00 0.00 C ATOM 313 NZ LYS A 18 15.602 -0.364 2.775 1.00 0.00 N ATOM 0 H LYS A 18 12.035 1.628 0.386 1.00 0.00 H new ATOM 0 HA LYS A 18 13.940 3.802 0.358 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.899 2.375 2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.998 1.095 1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.208 3.823 2.204 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.662 2.997 3.649 1.00 0.00 H new ATOM 0 HD2 LYS A 18 16.382 1.561 1.579 1.00 0.00 H new ATOM 0 HD3 LYS A 18 17.114 2.543 2.833 1.00 0.00 H new ATOM 0 HE2 LYS A 18 17.006 0.583 4.085 1.00 0.00 H new ATOM 0 HE3 LYS A 18 15.341 1.056 4.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.596 -0.543 2.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.728 -0.158 1.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.159 -1.205 3.029 1.00 0.00 H new ATOM 327 N LYS A 19 14.875 1.155 -1.161 1.00 0.00 N ATOM 328 CA LYS A 19 16.001 0.565 -1.943 1.00 0.00 C ATOM 329 C LYS A 19 16.183 1.316 -3.262 1.00 0.00 C ATOM 330 O LYS A 19 17.210 1.229 -3.906 1.00 0.00 O ATOM 331 CB LYS A 19 15.586 -0.885 -2.194 1.00 0.00 C ATOM 332 CG LYS A 19 16.576 -1.544 -3.155 1.00 0.00 C ATOM 333 CD LYS A 19 17.306 -2.682 -2.438 1.00 0.00 C ATOM 334 CE LYS A 19 16.379 -3.895 -2.324 1.00 0.00 C ATOM 335 NZ LYS A 19 17.000 -4.754 -1.277 1.00 0.00 N ATOM 0 H LYS A 19 13.972 0.700 -1.295 1.00 0.00 H new ATOM 0 HA LYS A 19 16.952 0.630 -1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.558 -1.434 -1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.580 -0.919 -2.613 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.049 -1.929 -4.028 1.00 0.00 H new ATOM 0 HG3 LYS A 19 17.294 -0.807 -3.515 1.00 0.00 H new ATOM 0 HD2 LYS A 19 18.208 -2.951 -2.987 1.00 0.00 H new ATOM 0 HD3 LYS A 19 17.621 -2.358 -1.446 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.369 -3.596 -2.042 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.301 -4.424 -3.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.422 -5.608 -1.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.958 -5.028 -1.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.055 -4.226 -0.382 1.00 0.00 H new ATOM 349 N PHE A 20 15.194 2.055 -3.662 1.00 0.00 N ATOM 350 CA PHE A 20 15.300 2.818 -4.939 1.00 0.00 C ATOM 351 C PHE A 20 15.269 4.323 -4.658 1.00 0.00 C ATOM 352 O PHE A 20 14.457 4.796 -3.888 1.00 0.00 O ATOM 353 CB PHE A 20 14.077 2.402 -5.758 1.00 0.00 C ATOM 354 CG PHE A 20 13.895 0.904 -5.678 1.00 0.00 C ATOM 355 CD1 PHE A 20 14.783 0.054 -6.348 1.00 0.00 C ATOM 356 CD2 PHE A 20 12.837 0.368 -4.935 1.00 0.00 C ATOM 357 CE1 PHE A 20 14.613 -1.333 -6.275 1.00 0.00 C ATOM 358 CE2 PHE A 20 12.665 -1.019 -4.864 1.00 0.00 C ATOM 359 CZ PHE A 20 13.553 -1.870 -5.532 1.00 0.00 C ATOM 0 H PHE A 20 14.312 2.167 -3.162 1.00 0.00 H new ATOM 0 HA PHE A 20 16.231 2.610 -5.466 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.187 2.907 -5.382 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.202 2.708 -6.797 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.599 0.469 -6.921 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.154 1.024 -4.417 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.298 -1.989 -6.791 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.847 -1.433 -4.294 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.421 -2.940 -5.475 1.00 0.00 H new