USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 67 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 18 HIS :FLIP no HD1:sc= 0.375 F(o=-2.3!,f=0.37) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.653 -0.822 -2.827 1.00 0.00 N ATOM 256 CA ALA A 16 6.738 -0.004 -3.305 1.00 0.00 C ATOM 257 C ALA A 16 7.597 0.477 -2.146 1.00 0.00 C ATOM 258 O ALA A 16 8.804 0.257 -2.115 1.00 0.00 O ATOM 259 CB ALA A 16 6.166 1.186 -4.057 1.00 0.00 C ATOM 0 HA ALA A 16 7.366 -0.595 -3.971 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.981 1.811 -4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.573 0.833 -4.901 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.533 1.769 -3.388 1.00 0.00 H new ATOM 265 N LEU A 17 6.946 1.120 -1.194 1.00 0.00 N ATOM 266 CA LEU A 17 7.623 1.645 -0.014 1.00 0.00 C ATOM 267 C LEU A 17 8.655 0.653 0.475 1.00 0.00 C ATOM 268 O LEU A 17 9.830 0.976 0.648 1.00 0.00 O ATOM 269 CB LEU A 17 6.587 1.913 1.089 1.00 0.00 C ATOM 270 CG LEU A 17 7.271 2.026 2.457 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.997 3.367 2.562 1.00 0.00 C ATOM 272 CD2 LEU A 17 6.213 1.941 3.555 1.00 0.00 C ATOM 0 H LEU A 17 5.941 1.294 -1.212 1.00 0.00 H new ATOM 0 HA LEU A 17 8.128 2.576 -0.271 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.045 2.833 0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.853 1.108 1.109 1.00 0.00 H new ATOM 0 HG LEU A 17 7.991 1.215 2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.482 3.443 3.535 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.749 3.436 1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.279 4.179 2.450 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.693 2.021 4.530 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.498 2.755 3.435 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.691 0.987 3.485 1.00 0.00 H new ATOM 284 N HIS A 18 8.193 -0.557 0.688 1.00 0.00 N ATOM 285 CA HIS A 18 9.067 -1.623 1.156 1.00 0.00 C ATOM 286 C HIS A 18 10.149 -1.872 0.142 1.00 0.00 C ATOM 287 O HIS A 18 11.344 -1.894 0.457 1.00 0.00 O ATOM 288 CB HIS A 18 8.279 -2.911 1.334 1.00 0.00 C ATOM 289 CG HIS A 18 7.055 -2.636 2.153 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.916 -1.942 1.855 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.913 -3.067 3.462 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 5.069 -1.928 2.961 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.718 -2.620 3.904 1.00 0.00 N flip ATOM 0 H HIS A 18 7.221 -0.834 0.547 1.00 0.00 H new ATOM 0 HA HIS A 18 9.500 -1.319 2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.996 -3.315 0.362 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.897 -3.663 1.824 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.626 -3.652 4.024 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.099 -1.460 3.040 1.00 0.00 H new ATOM 0 HE2 HIS A 18 5.355 -2.789 4.842 1.00 0.00 H new ATOM 302 N LEU A 19 9.697 -2.057 -1.079 1.00 0.00 N ATOM 303 CA LEU A 19 10.578 -2.307 -2.197 1.00 0.00 C ATOM 304 C LEU A 19 11.620 -1.203 -2.258 1.00 0.00 C ATOM 305 O LEU A 19 12.777 -1.426 -2.616 1.00 0.00 O ATOM 306 CB LEU A 19 9.722 -2.357 -3.477 1.00 0.00 C ATOM 307 CG LEU A 19 10.441 -1.701 -4.664 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.608 -2.585 -5.114 1.00 0.00 C ATOM 309 CD2 LEU A 19 9.457 -1.540 -5.830 1.00 0.00 C ATOM 0 H LEU A 19 8.707 -2.038 -1.324 1.00 0.00 H new ATOM 0 HA LEU A 19 11.103 -3.256 -2.090 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.490 -3.394 -3.720 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.773 -1.851 -3.301 1.00 0.00 H new ATOM 0 HG LEU A 19 10.818 -0.725 -4.360 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.116 -2.116 -5.957 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.310 -2.708 -4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.229 -3.561 -5.416 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.966 -1.074 -6.674 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.082 -2.519 -6.128 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.623 -0.912 -5.518 1.00 0.00 H new ATOM 321 N ALA A 20 11.187 -0.016 -1.877 1.00 0.00 N ATOM 322 CA ALA A 20 12.066 1.149 -1.864 1.00 0.00 C ATOM 323 C ALA A 20 13.044 1.032 -0.715 1.00 0.00 C ATOM 324 O ALA A 20 14.253 1.199 -0.882 1.00 0.00 O ATOM 325 CB ALA A 20 11.237 2.431 -1.727 1.00 0.00 C ATOM 0 H ALA A 20 10.232 0.172 -1.571 1.00 0.00 H new ATOM 0 HA ALA A 20 12.621 1.193 -2.801 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.902 3.295 -1.718 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.549 2.511 -2.569 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.670 2.400 -0.797 1.00 0.00 H new ATOM 331 N LEU A 21 12.507 0.721 0.448 1.00 0.00 N ATOM 332 CA LEU A 21 13.330 0.552 1.631 1.00 0.00 C ATOM 333 C LEU A 21 14.403 -0.481 1.352 1.00 0.00 C ATOM 334 O LEU A 21 15.596 -0.205 1.475 1.00 0.00 O ATOM 335 CB LEU A 21 12.475 0.092 2.814 1.00 0.00 C ATOM 336 CG LEU A 21 12.287 1.251 3.798 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.224 2.212 3.264 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.843 0.702 5.163 1.00 0.00 C ATOM 0 H LEU A 21 11.508 0.580 0.600 1.00 0.00 H new ATOM 0 HA LEU A 21 13.791 1.508 1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.505 -0.258 2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.954 -0.749 3.315 1.00 0.00 H new ATOM 0 HG LEU A 21 13.231 1.783 3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.092 3.035 3.966 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.541 2.606 2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.279 1.681 3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.710 1.528 5.862 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.900 0.166 5.051 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.603 0.022 5.546 1.00 0.00 H new ATOM 350 N ALA A 22 13.963 -1.666 0.967 1.00 0.00 N ATOM 351 CA ALA A 22 14.888 -2.753 0.660 1.00 0.00 C ATOM 352 C ALA A 22 15.907 -2.294 -0.369 1.00 0.00 C ATOM 353 O ALA A 22 17.098 -2.609 -0.277 1.00 0.00 O ATOM 354 CB ALA A 22 14.128 -3.969 0.127 1.00 0.00 C ATOM 0 H ALA A 22 12.977 -1.904 0.859 1.00 0.00 H new ATOM 0 HA ALA A 22 15.405 -3.036 1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.833 -4.769 -0.097 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.417 -4.311 0.878 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.592 -3.694 -0.781 1.00 0.00 H new ATOM 360 N LEU A 23 15.431 -1.541 -1.346 1.00 0.00 N ATOM 361 CA LEU A 23 16.297 -1.027 -2.393 1.00 0.00 C ATOM 362 C LEU A 23 17.307 -0.061 -1.797 1.00 0.00 C ATOM 363 O LEU A 23 18.518 -0.224 -1.959 1.00 0.00 O ATOM 364 CB LEU A 23 15.463 -0.318 -3.468 1.00 0.00 C ATOM 365 CG LEU A 23 16.383 0.357 -4.493 1.00 0.00 C ATOM 366 CD1 LEU A 23 17.264 -0.695 -5.181 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.528 1.065 -5.544 1.00 0.00 C ATOM 0 H LEU A 23 14.451 -1.272 -1.436 1.00 0.00 H new ATOM 0 HA LEU A 23 16.828 -1.859 -2.854 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.815 -1.037 -3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.815 0.426 -3.004 1.00 0.00 H new ATOM 0 HG LEU A 23 17.021 1.079 -3.983 1.00 0.00 H new ATOM 0 HD11 LEU A 23 17.914 -0.207 -5.907 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.873 -1.205 -4.434 1.00 0.00 H new ATOM 0 HD13 LEU A 23 16.632 -1.422 -5.691 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.176 1.547 -6.276 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.892 0.336 -6.047 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.905 1.817 -5.060 1.00 0.00 H new