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= -2.3! C(o=-3.4!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.577 -0.821 -2.900 1.00 0.00 N ATOM 256 CA ALA A 16 6.912 -0.404 -3.285 1.00 0.00 C ATOM 257 C ALA A 16 7.659 0.180 -2.101 1.00 0.00 C ATOM 258 O ALA A 16 8.850 -0.054 -1.934 1.00 0.00 O ATOM 259 CB ALA A 16 6.827 0.636 -4.408 1.00 0.00 C ATOM 0 HA ALA A 16 7.457 -1.279 -3.638 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.832 0.946 -4.694 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.323 0.200 -5.270 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.265 1.503 -4.060 1.00 0.00 H new ATOM 265 N LEU A 17 6.946 0.945 -1.292 1.00 0.00 N ATOM 266 CA LEU A 17 7.535 1.592 -0.123 1.00 0.00 C ATOM 267 C LEU A 17 8.545 0.681 0.554 1.00 0.00 C ATOM 268 O LEU A 17 9.657 1.090 0.891 1.00 0.00 O ATOM 269 CB LEU A 17 6.416 2.000 0.852 1.00 0.00 C ATOM 270 CG LEU A 17 6.168 0.935 1.939 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.200 1.087 3.064 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.760 1.125 2.524 1.00 0.00 C ATOM 0 H LEU A 17 5.952 1.136 -1.421 1.00 0.00 H new ATOM 0 HA LEU A 17 8.070 2.486 -0.443 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.678 2.946 1.326 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.495 2.168 0.294 1.00 0.00 H new ATOM 0 HG LEU A 17 6.258 -0.056 1.495 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.019 0.331 3.828 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.203 0.959 2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.112 2.079 3.507 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.581 0.374 3.293 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.679 2.120 2.963 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.019 1.017 1.732 1.00 0.00 H new ATOM 284 N HIS A 18 8.140 -0.552 0.732 1.00 0.00 N ATOM 285 CA HIS A 18 8.989 -1.554 1.367 1.00 0.00 C ATOM 286 C HIS A 18 10.086 -1.977 0.419 1.00 0.00 C ATOM 287 O HIS A 18 11.269 -2.002 0.770 1.00 0.00 O ATOM 288 CB HIS A 18 8.146 -2.763 1.757 1.00 0.00 C ATOM 289 CG HIS A 18 7.758 -3.532 0.531 1.00 0.00 C ATOM 290 ND1 HIS A 18 6.847 -3.267 -0.455 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 8.338 -4.745 0.200 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 6.854 -4.299 -1.388 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 7.771 -5.162 -0.945 1.00 0.00 N flip ATOM 0 H HIS A 18 7.223 -0.896 0.447 1.00 0.00 H new ATOM 0 HA HIS A 18 9.442 -1.126 2.261 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.707 -3.404 2.437 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.253 -2.438 2.290 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.105 -5.261 0.759 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.248 -4.384 -2.278 1.00 0.00 H new ATOM 0 HE2 HIS A 18 8.012 -6.033 -1.418 1.00 0.00 H new ATOM 302 N LEU A 19 9.678 -2.298 -0.792 1.00 0.00 N ATOM 303 CA LEU A 19 10.623 -2.711 -1.816 1.00 0.00 C ATOM 304 C LEU A 19 11.646 -1.606 -1.995 1.00 0.00 C ATOM 305 O LEU A 19 12.805 -1.849 -2.338 1.00 0.00 O ATOM 306 CB LEU A 19 9.886 -2.986 -3.140 1.00 0.00 C ATOM 307 CG LEU A 19 10.706 -3.914 -4.057 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.746 -3.100 -4.836 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.418 -4.991 -3.229 1.00 0.00 C ATOM 0 H LEU A 19 8.703 -2.282 -1.093 1.00 0.00 H new ATOM 0 HA LEU A 19 11.124 -3.631 -1.515 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.918 -3.441 -2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.692 -2.044 -3.653 1.00 0.00 H new ATOM 0 HG LEU A 19 10.024 -4.396 -4.758 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.320 -3.765 -5.481 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.240 -2.351 -5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.418 -2.604 -4.136 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.993 -5.638 -3.891 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.089 -4.516 -2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.679 -5.586 -2.693 1.00 0.00 H new ATOM 321 N ALA A 20 11.198 -0.386 -1.731 1.00 0.00 N ATOM 322 CA ALA A 20 12.063 0.781 -1.838 1.00 0.00 C ATOM 323 C ALA A 20 13.070 0.769 -0.707 1.00 0.00 C ATOM 324 O ALA A 20 14.271 0.922 -0.930 1.00 0.00 O ATOM 325 CB ALA A 20 11.235 2.067 -1.790 1.00 0.00 C ATOM 0 H ALA A 20 10.242 -0.179 -1.442 1.00 0.00 H new ATOM 0 HA ALA A 20 12.589 0.746 -2.792 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.897 2.929 -1.871 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.526 2.074 -2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.691 2.115 -0.847 1.00 0.00 H new ATOM 331 N LEU A 21 12.579 0.563 0.501 1.00 0.00 N ATOM 332 CA LEU A 21 13.460 0.505 1.660 1.00 0.00 C ATOM 333 C LEU A 21 14.581 -0.475 1.370 1.00 0.00 C ATOM 334 O LEU A 21 15.763 -0.150 1.487 1.00 0.00 O ATOM 335 CB LEU A 21 12.689 0.032 2.894 1.00 0.00 C ATOM 336 CG LEU A 21 11.677 1.100 3.315 1.00 0.00 C ATOM 337 CD1 LEU A 21 10.614 0.471 4.221 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.390 2.227 4.073 1.00 0.00 C ATOM 0 H LEU A 21 11.588 0.434 0.708 1.00 0.00 H new ATOM 0 HA LEU A 21 13.861 1.499 1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.174 -0.904 2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.381 -0.168 3.712 1.00 0.00 H new ATOM 0 HG LEU A 21 11.202 1.511 2.424 1.00 0.00 H new ATOM 0 HD11 LEU A 21 9.894 1.233 4.520 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.099 -0.323 3.680 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.092 0.055 5.108 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.663 2.983 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.872 1.820 4.962 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.142 2.680 3.428 1.00 0.00 H new ATOM 350 N ALA A 22 14.177 -1.669 0.975 1.00 0.00 N ATOM 351 CA ALA A 22 15.120 -2.730 0.643 1.00 0.00 C ATOM 352 C ALA A 22 16.069 -2.272 -0.455 1.00 0.00 C ATOM 353 O ALA A 22 17.204 -2.739 -0.544 1.00 0.00 O ATOM 354 CB ALA A 22 14.359 -3.964 0.169 1.00 0.00 C ATOM 0 H ALA A 22 13.197 -1.932 0.875 1.00 0.00 H new ATOM 0 HA ALA A 22 15.698 -2.973 1.534 1.00 0.00 H new ATOM 0 HB1 ALA A 22 15.067 -4.755 -0.078 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.693 -4.307 0.961 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.772 -3.713 -0.715 1.00 0.00 H new ATOM 360 N LEU A 23 15.590 -1.373 -1.295 1.00 0.00 N ATOM 361 CA LEU A 23 16.393 -0.850 -2.398 1.00 0.00 C ATOM 362 C LEU A 23 17.298 0.261 -1.892 1.00 0.00 C ATOM 363 O LEU A 23 18.500 0.292 -2.173 1.00 0.00 O ATOM 364 CB LEU A 23 15.472 -0.306 -3.497 1.00 0.00 C ATOM 365 CG LEU A 23 16.162 -0.426 -4.863 1.00 0.00 C ATOM 366 CD1 LEU A 23 15.108 -0.534 -5.968 1.00 0.00 C ATOM 367 CD2 LEU A 23 17.037 0.807 -5.121 1.00 0.00 C ATOM 0 H LEU A 23 14.648 -0.986 -1.239 1.00 0.00 H new ATOM 0 HA LEU A 23 17.005 -1.653 -2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.533 -0.860 -3.504 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.226 0.736 -3.294 1.00 0.00 H new ATOM 0 HG LEU A 23 16.787 -1.319 -4.863 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.603 -0.619 -6.936 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.491 -1.416 -5.797 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.479 0.356 -5.959 1.00 0.00 H new ATOM 0 HD21 LEU A 23 17.522 0.712 -6.092 1.00 0.00 H new ATOM 0 HD22 LEU A 23 16.416 1.703 -5.112 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.796 0.884 -4.342 1.00 0.00 H new