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= -0.0292 F(o=-1.6!,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.785 -0.695 -2.760 1.00 0.00 N ATOM 256 CA ALA A 16 6.924 0.125 -3.126 1.00 0.00 C ATOM 257 C ALA A 16 7.688 0.533 -1.885 1.00 0.00 C ATOM 258 O ALA A 16 8.865 0.227 -1.748 1.00 0.00 O ATOM 259 CB ALA A 16 6.457 1.376 -3.872 1.00 0.00 C ATOM 0 HA ALA A 16 7.576 -0.457 -3.777 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.321 1.983 -4.141 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.924 1.083 -4.776 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.792 1.955 -3.231 1.00 0.00 H new ATOM 265 N LEU A 17 6.993 1.208 -0.985 1.00 0.00 N ATOM 266 CA LEU A 17 7.589 1.669 0.269 1.00 0.00 C ATOM 267 C LEU A 17 8.643 0.679 0.718 1.00 0.00 C ATOM 268 O LEU A 17 9.769 1.043 1.065 1.00 0.00 O ATOM 269 CB LEU A 17 6.488 1.817 1.337 1.00 0.00 C ATOM 270 CG LEU A 17 6.994 1.371 2.722 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.953 2.418 3.291 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.801 1.207 3.668 1.00 0.00 C ATOM 0 H LEU A 17 6.009 1.453 -1.096 1.00 0.00 H new ATOM 0 HA LEU A 17 8.062 2.640 0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.160 2.855 1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.620 1.221 1.054 1.00 0.00 H new ATOM 0 HG LEU A 17 7.520 0.422 2.623 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.306 2.094 4.270 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.804 2.535 2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.434 3.371 3.389 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.155 0.891 4.649 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.276 2.158 3.760 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.121 0.455 3.269 1.00 0.00 H new ATOM 284 N HIS A 18 8.261 -0.579 0.690 1.00 0.00 N ATOM 285 CA HIS A 18 9.174 -1.653 1.087 1.00 0.00 C ATOM 286 C HIS A 18 10.230 -1.869 0.029 1.00 0.00 C ATOM 287 O HIS A 18 11.431 -1.793 0.293 1.00 0.00 O ATOM 288 CB HIS A 18 8.424 -2.965 1.276 1.00 0.00 C ATOM 289 CG HIS A 18 7.139 -2.713 1.999 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.953 -2.208 1.559 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.967 -2.985 3.346 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 5.041 -2.159 2.608 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.705 -2.641 3.666 1.00 0.00 N flip ATOM 0 H HIS A 18 7.334 -0.892 0.401 1.00 0.00 H new ATOM 0 HA HIS A 18 9.636 -1.352 2.027 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.223 -3.423 0.307 1.00 0.00 H new ATOM 0 HB3 HIS A 18 9.038 -3.668 1.840 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.708 -3.397 4.016 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.020 -1.809 2.576 1.00 0.00 H new ATOM 0 HE2 HIS A 18 5.304 -2.736 4.599 1.00 0.00 H new ATOM 302 N LEU A 19 9.762 -2.150 -1.169 1.00 0.00 N ATOM 303 CA LEU A 19 10.644 -2.392 -2.297 1.00 0.00 C ATOM 304 C LEU A 19 11.650 -1.261 -2.398 1.00 0.00 C ATOM 305 O LEU A 19 12.797 -1.454 -2.801 1.00 0.00 O ATOM 306 CB LEU A 19 9.793 -2.494 -3.574 1.00 0.00 C ATOM 307 CG LEU A 19 10.589 -2.052 -4.811 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.643 -3.107 -5.159 1.00 0.00 C ATOM 309 CD2 LEU A 19 9.633 -1.890 -5.991 1.00 0.00 C ATOM 0 H LEU A 19 8.769 -2.217 -1.390 1.00 0.00 H new ATOM 0 HA LEU A 19 11.193 -3.325 -2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.452 -3.521 -3.706 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.903 -1.874 -3.471 1.00 0.00 H new ATOM 0 HG LEU A 19 11.085 -1.105 -4.599 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.203 -2.786 -6.037 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.326 -3.230 -4.318 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.151 -4.057 -5.369 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.193 -1.576 -6.872 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.141 -2.841 -6.194 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.883 -1.137 -5.751 1.00 0.00 H new ATOM 321 N ALA A 20 11.207 -0.086 -2.003 1.00 0.00 N ATOM 322 CA ALA A 20 12.058 1.094 -2.031 1.00 0.00 C ATOM 323 C ALA A 20 13.070 1.015 -0.907 1.00 0.00 C ATOM 324 O ALA A 20 14.281 1.044 -1.136 1.00 0.00 O ATOM 325 CB ALA A 20 11.213 2.359 -1.882 1.00 0.00 C ATOM 0 H ALA A 20 10.262 0.082 -1.658 1.00 0.00 H new ATOM 0 HA ALA A 20 12.580 1.134 -2.987 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.862 3.235 -1.905 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.497 2.417 -2.702 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.677 2.329 -0.933 1.00 0.00 H new ATOM 331 N LEU A 21 12.561 0.897 0.304 1.00 0.00 N ATOM 332 CA LEU A 21 13.418 0.790 1.470 1.00 0.00 C ATOM 333 C LEU A 21 14.353 -0.393 1.295 1.00 0.00 C ATOM 334 O LEU A 21 15.557 -0.296 1.529 1.00 0.00 O ATOM 335 CB LEU A 21 12.565 0.599 2.728 1.00 0.00 C ATOM 336 CG LEU A 21 13.451 0.701 3.974 1.00 0.00 C ATOM 337 CD1 LEU A 21 13.892 2.152 4.186 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.664 0.230 5.197 1.00 0.00 C ATOM 0 H LEU A 21 11.562 0.873 0.506 1.00 0.00 H new ATOM 0 HA LEU A 21 14.003 1.704 1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.780 1.355 2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.071 -0.372 2.700 1.00 0.00 H new ATOM 0 HG LEU A 21 14.332 0.074 3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.521 2.215 5.074 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.455 2.492 3.317 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.014 2.784 4.318 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.293 0.302 6.084 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.782 0.857 5.326 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.355 -0.806 5.054 1.00 0.00 H new ATOM 350 N ALA A 22 13.778 -1.507 0.867 1.00 0.00 N ATOM 351 CA ALA A 22 14.542 -2.731 0.639 1.00 0.00 C ATOM 352 C ALA A 22 15.675 -2.461 -0.337 1.00 0.00 C ATOM 353 O ALA A 22 16.755 -3.036 -0.235 1.00 0.00 O ATOM 354 CB ALA A 22 13.629 -3.823 0.081 1.00 0.00 C ATOM 0 H ALA A 22 12.781 -1.592 0.669 1.00 0.00 H new ATOM 0 HA ALA A 22 14.960 -3.067 1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.208 -4.731 -0.086 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.829 -4.028 0.793 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.198 -3.489 -0.863 1.00 0.00 H new ATOM 360 N LEU A 23 15.421 -1.574 -1.274 1.00 0.00 N ATOM 361 CA LEU A 23 16.430 -1.215 -2.258 1.00 0.00 C ATOM 362 C LEU A 23 17.392 -0.205 -1.660 1.00 0.00 C ATOM 363 O LEU A 23 18.613 -0.372 -1.699 1.00 0.00 O ATOM 364 CB LEU A 23 15.760 -0.594 -3.484 1.00 0.00 C ATOM 365 CG LEU A 23 15.459 -1.678 -4.514 1.00 0.00 C ATOM 366 CD1 LEU A 23 14.469 -1.131 -5.542 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.756 -2.091 -5.216 1.00 0.00 C ATOM 0 H LEU A 23 14.531 -1.088 -1.379 1.00 0.00 H new ATOM 0 HA LEU A 23 16.973 -2.114 -2.551 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.838 -0.092 -3.191 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.410 0.164 -3.920 1.00 0.00 H new ATOM 0 HG LEU A 23 15.028 -2.547 -4.018 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.250 -1.901 -6.281 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.547 -0.837 -5.039 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.903 -0.264 -6.039 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.541 -2.866 -5.952 1.00 0.00 H new ATOM 0 HD22 LEU A 23 17.190 -1.226 -5.717 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.461 -2.476 -4.480 1.00 0.00 H new