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= -0.979! C(o=-4.4!,f=-0.98!) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.620 -0.737 -2.981 1.00 0.00 N ATOM 256 CA ALA A 16 6.908 -0.173 -3.378 1.00 0.00 C ATOM 257 C ALA A 16 7.699 0.379 -2.194 1.00 0.00 C ATOM 258 O ALA A 16 8.891 0.128 -2.077 1.00 0.00 O ATOM 259 CB ALA A 16 6.695 0.943 -4.402 1.00 0.00 C ATOM 0 HA ALA A 16 7.488 -0.986 -3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.660 1.359 -4.693 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.194 0.539 -5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.080 1.728 -3.962 1.00 0.00 H new ATOM 265 N LEU A 17 7.036 1.136 -1.336 1.00 0.00 N ATOM 266 CA LEU A 17 7.702 1.746 -0.183 1.00 0.00 C ATOM 267 C LEU A 17 8.668 0.772 0.465 1.00 0.00 C ATOM 268 O LEU A 17 9.837 1.085 0.704 1.00 0.00 O ATOM 269 CB LEU A 17 6.673 2.234 0.848 1.00 0.00 C ATOM 270 CG LEU A 17 5.837 1.071 1.404 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.478 0.533 2.688 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.427 1.576 1.728 1.00 0.00 C ATOM 0 H LEU A 17 6.041 1.346 -1.410 1.00 0.00 H new ATOM 0 HA LEU A 17 8.268 2.605 -0.544 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.187 2.737 1.667 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.014 2.969 0.386 1.00 0.00 H new ATOM 0 HG LEU A 17 5.791 0.275 0.660 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.879 -0.291 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.486 0.179 2.471 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.526 1.328 3.432 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.828 0.755 2.123 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.487 2.372 2.471 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.961 1.961 0.821 1.00 0.00 H new ATOM 284 N HIS A 18 8.164 -0.405 0.736 1.00 0.00 N ATOM 285 CA HIS A 18 8.968 -1.452 1.354 1.00 0.00 C ATOM 286 C HIS A 18 10.138 -1.803 0.460 1.00 0.00 C ATOM 287 O HIS A 18 11.298 -1.810 0.879 1.00 0.00 O ATOM 288 CB HIS A 18 8.095 -2.682 1.595 1.00 0.00 C ATOM 289 CG HIS A 18 7.739 -3.335 0.288 1.00 0.00 C ATOM 290 ND1 HIS A 18 7.055 -2.871 -0.807 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 8.116 -4.633 -0.021 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 7.017 -3.861 -1.788 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 7.669 -4.902 -1.262 1.00 0.00 N flip ATOM 0 H HIS A 18 7.199 -0.672 0.541 1.00 0.00 H new ATOM 0 HA HIS A 18 9.358 -1.097 2.308 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.623 -3.392 2.232 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.187 -2.393 2.124 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.668 -5.306 0.618 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.559 -3.800 -2.764 1.00 0.00 H new ATOM 0 HE2 HIS A 18 7.811 -5.791 -1.742 1.00 0.00 H new ATOM 302 N LEU A 19 9.815 -2.067 -0.786 1.00 0.00 N ATOM 303 CA LEU A 19 10.822 -2.393 -1.776 1.00 0.00 C ATOM 304 C LEU A 19 11.772 -1.218 -1.906 1.00 0.00 C ATOM 305 O LEU A 19 12.967 -1.379 -2.150 1.00 0.00 O ATOM 306 CB LEU A 19 10.145 -2.685 -3.118 1.00 0.00 C ATOM 307 CG LEU A 19 11.194 -2.769 -4.226 1.00 0.00 C ATOM 308 CD1 LEU A 19 12.189 -3.887 -3.905 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.495 -3.075 -5.557 1.00 0.00 C ATOM 0 H LEU A 19 8.859 -2.063 -1.141 1.00 0.00 H new ATOM 0 HA LEU A 19 11.380 -3.278 -1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.591 -3.622 -3.059 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.423 -1.902 -3.348 1.00 0.00 H new ATOM 0 HG LEU A 19 11.727 -1.821 -4.299 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.937 -3.946 -4.696 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.681 -3.675 -2.956 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.659 -4.837 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.238 -3.136 -6.352 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.966 -4.025 -5.480 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.784 -2.281 -5.785 1.00 0.00 H new ATOM 321 N ALA A 20 11.219 -0.036 -1.716 1.00 0.00 N ATOM 322 CA ALA A 20 12.004 1.189 -1.791 1.00 0.00 C ATOM 323 C ALA A 20 13.034 1.189 -0.684 1.00 0.00 C ATOM 324 O ALA A 20 14.219 1.465 -0.905 1.00 0.00 O ATOM 325 CB ALA A 20 11.099 2.417 -1.667 1.00 0.00 C ATOM 0 H ALA A 20 10.230 0.106 -1.509 1.00 0.00 H new ATOM 0 HA ALA A 20 12.506 1.232 -2.758 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.704 3.322 -1.725 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.370 2.415 -2.477 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.578 2.390 -0.710 1.00 0.00 H new ATOM 331 N LEU A 21 12.574 0.850 0.504 1.00 0.00 N ATOM 332 CA LEU A 21 13.450 0.777 1.658 1.00 0.00 C ATOM 333 C LEU A 21 14.481 -0.311 1.424 1.00 0.00 C ATOM 334 O LEU A 21 15.681 -0.109 1.610 1.00 0.00 O ATOM 335 CB LEU A 21 12.640 0.466 2.922 1.00 0.00 C ATOM 336 CG LEU A 21 13.094 1.380 4.065 1.00 0.00 C ATOM 337 CD1 LEU A 21 12.109 1.269 5.231 1.00 0.00 C ATOM 338 CD2 LEU A 21 14.488 0.952 4.535 1.00 0.00 C ATOM 0 H LEU A 21 11.599 0.621 0.696 1.00 0.00 H new ATOM 0 HA LEU A 21 13.949 1.736 1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.577 0.610 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.774 -0.578 3.204 1.00 0.00 H new ATOM 0 HG LEU A 21 13.127 2.411 3.714 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.432 1.919 6.044 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.116 1.571 4.898 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.076 0.238 5.583 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.813 1.601 5.348 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.453 -0.079 4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 21 15.191 1.030 3.706 1.00 0.00 H new ATOM 350 N ALA A 22 13.993 -1.464 0.990 1.00 0.00 N ATOM 351 CA ALA A 22 14.866 -2.595 0.704 1.00 0.00 C ATOM 352 C ALA A 22 15.870 -2.208 -0.367 1.00 0.00 C ATOM 353 O ALA A 22 17.059 -2.519 -0.267 1.00 0.00 O ATOM 354 CB ALA A 22 14.042 -3.789 0.223 1.00 0.00 C ATOM 0 H ALA A 22 13.002 -1.642 0.828 1.00 0.00 H new ATOM 0 HA ALA A 22 15.394 -2.872 1.616 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.705 -4.628 0.012 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.330 -4.075 0.997 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.502 -3.517 -0.684 1.00 0.00 H new ATOM 360 N LEU A 23 15.382 -1.516 -1.387 1.00 0.00 N ATOM 361 CA LEU A 23 16.240 -1.073 -2.479 1.00 0.00 C ATOM 362 C LEU A 23 17.317 -0.147 -1.938 1.00 0.00 C ATOM 363 O LEU A 23 18.499 -0.305 -2.237 1.00 0.00 O ATOM 364 CB LEU A 23 15.416 -0.342 -3.543 1.00 0.00 C ATOM 365 CG LEU A 23 16.278 -0.075 -4.784 1.00 0.00 C ATOM 366 CD1 LEU A 23 16.212 -1.278 -5.728 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.747 1.169 -5.504 1.00 0.00 C ATOM 0 H LEU A 23 14.402 -1.250 -1.482 1.00 0.00 H new ATOM 0 HA LEU A 23 16.706 -1.946 -2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.547 -0.940 -3.816 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.041 0.599 -3.141 1.00 0.00 H new ATOM 0 HG LEU A 23 17.313 0.086 -4.482 1.00 0.00 H new ATOM 0 HD11 LEU A 23 16.825 -1.084 -6.608 1.00 0.00 H new ATOM 0 HD12 LEU A 23 16.584 -2.164 -5.214 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.179 -1.443 -6.035 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.355 1.365 -6.387 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.713 1.002 -5.805 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.795 2.026 -4.833 1.00 0.00 H new