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= 0.351 F(o=-2.1!,f=0.35) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.625 -1.066 -2.898 1.00 0.00 N ATOM 256 CA ALA A 16 6.966 -0.703 -3.316 1.00 0.00 C ATOM 257 C ALA A 16 7.711 -0.070 -2.154 1.00 0.00 C ATOM 258 O ALA A 16 8.910 -0.249 -2.010 1.00 0.00 O ATOM 259 CB ALA A 16 6.916 0.285 -4.490 1.00 0.00 C ATOM 0 HA ALA A 16 7.486 -1.606 -3.638 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.931 0.546 -4.790 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.396 -0.175 -5.331 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.385 1.187 -4.184 1.00 0.00 H new ATOM 265 N LEU A 17 6.975 0.662 -1.323 1.00 0.00 N ATOM 266 CA LEU A 17 7.564 1.325 -0.161 1.00 0.00 C ATOM 267 C LEU A 17 8.568 0.395 0.493 1.00 0.00 C ATOM 268 O LEU A 17 9.692 0.779 0.805 1.00 0.00 O ATOM 269 CB LEU A 17 6.450 1.748 0.821 1.00 0.00 C ATOM 270 CG LEU A 17 6.553 0.996 2.161 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.682 1.588 3.009 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.230 1.134 2.920 1.00 0.00 C ATOM 0 H LEU A 17 5.972 0.812 -1.431 1.00 0.00 H new ATOM 0 HA LEU A 17 8.091 2.228 -0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.512 2.821 1.001 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.476 1.556 0.370 1.00 0.00 H new ATOM 0 HG LEU A 17 6.764 -0.055 1.966 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.747 1.050 3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.627 1.496 2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.477 2.641 3.204 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.298 0.603 3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.026 2.188 3.108 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.422 0.709 2.324 1.00 0.00 H new ATOM 284 N HIS A 18 8.153 -0.841 0.656 1.00 0.00 N ATOM 285 CA HIS A 18 9.018 -1.858 1.235 1.00 0.00 C ATOM 286 C HIS A 18 10.211 -2.058 0.331 1.00 0.00 C ATOM 287 O HIS A 18 11.362 -1.895 0.732 1.00 0.00 O ATOM 288 CB HIS A 18 8.273 -3.180 1.363 1.00 0.00 C ATOM 289 CG HIS A 18 6.883 -2.929 1.867 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.748 -2.525 1.222 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.537 -3.066 3.200 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.705 -2.403 2.130 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.234 -2.743 3.311 1.00 0.00 N flip ATOM 0 H HIS A 18 7.223 -1.172 0.398 1.00 0.00 H new ATOM 0 HA HIS A 18 9.336 -1.531 2.225 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.235 -3.682 0.396 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.804 -3.843 2.046 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.191 -3.375 4.002 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.688 -2.100 1.927 1.00 0.00 H new ATOM 0 HE2 HIS A 18 4.714 -2.756 4.188 1.00 0.00 H new ATOM 302 N LEU A 19 9.904 -2.388 -0.906 1.00 0.00 N ATOM 303 CA LEU A 19 10.930 -2.596 -1.913 1.00 0.00 C ATOM 304 C LEU A 19 11.820 -1.368 -1.964 1.00 0.00 C ATOM 305 O LEU A 19 13.016 -1.452 -2.244 1.00 0.00 O ATOM 306 CB LEU A 19 10.258 -2.838 -3.270 1.00 0.00 C ATOM 307 CG LEU A 19 11.195 -2.456 -4.423 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.875 -3.314 -5.647 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.007 -0.978 -4.788 1.00 0.00 C ATOM 0 H LEU A 19 8.950 -2.519 -1.242 1.00 0.00 H new ATOM 0 HA LEU A 19 11.540 -3.465 -1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.976 -3.887 -3.358 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.340 -2.254 -3.334 1.00 0.00 H new ATOM 0 HG LEU A 19 12.225 -2.623 -4.109 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.541 -3.042 -6.466 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.014 -4.366 -5.400 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.841 -3.146 -5.949 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.677 -0.718 -5.607 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.975 -0.807 -5.095 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.235 -0.357 -3.922 1.00 0.00 H new ATOM 321 N ALA A 20 11.222 -0.231 -1.659 1.00 0.00 N ATOM 322 CA ALA A 20 11.951 1.029 -1.642 1.00 0.00 C ATOM 323 C ALA A 20 12.989 0.979 -0.543 1.00 0.00 C ATOM 324 O ALA A 20 14.178 1.190 -0.776 1.00 0.00 O ATOM 325 CB ALA A 20 10.997 2.203 -1.408 1.00 0.00 C ATOM 0 H ALA A 20 10.234 -0.152 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 20 12.437 1.175 -2.606 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.562 3.135 -1.399 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.257 2.235 -2.208 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.492 2.076 -0.451 1.00 0.00 H new ATOM 331 N LEU A 21 12.530 0.665 0.654 1.00 0.00 N ATOM 332 CA LEU A 21 13.430 0.548 1.789 1.00 0.00 C ATOM 333 C LEU A 21 14.431 -0.547 1.496 1.00 0.00 C ATOM 334 O LEU A 21 15.609 -0.450 1.840 1.00 0.00 O ATOM 335 CB LEU A 21 12.650 0.207 3.061 1.00 0.00 C ATOM 336 CG LEU A 21 12.250 1.501 3.773 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.387 2.351 2.848 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.458 1.163 5.031 1.00 0.00 C ATOM 0 H LEU A 21 11.548 0.487 0.866 1.00 0.00 H new ATOM 0 HA LEU A 21 13.942 1.497 1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.762 -0.374 2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.260 -0.411 3.720 1.00 0.00 H new ATOM 0 HG LEU A 21 13.148 2.056 4.042 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.104 3.272 3.358 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.950 2.594 1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.489 1.796 2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.172 2.084 5.539 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.562 0.606 4.758 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.073 0.557 5.696 1.00 0.00 H new ATOM 350 N ALA A 22 13.947 -1.580 0.837 1.00 0.00 N ATOM 351 CA ALA A 22 14.792 -2.703 0.460 1.00 0.00 C ATOM 352 C ALA A 22 15.823 -2.244 -0.561 1.00 0.00 C ATOM 353 O ALA A 22 16.976 -2.678 -0.542 1.00 0.00 O ATOM 354 CB ALA A 22 13.946 -3.829 -0.143 1.00 0.00 C ATOM 0 H ALA A 22 12.972 -1.669 0.550 1.00 0.00 H new ATOM 0 HA ALA A 22 15.296 -3.077 1.351 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.593 -4.662 -0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.214 -4.167 0.590 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.429 -3.461 -1.029 1.00 0.00 H new ATOM 360 N LEU A 23 15.386 -1.366 -1.454 1.00 0.00 N ATOM 361 CA LEU A 23 16.248 -0.828 -2.499 1.00 0.00 C ATOM 362 C LEU A 23 17.166 0.244 -1.930 1.00 0.00 C ATOM 363 O LEU A 23 18.382 0.184 -2.087 1.00 0.00 O ATOM 364 CB LEU A 23 15.388 -0.224 -3.618 1.00 0.00 C ATOM 365 CG LEU A 23 16.284 0.310 -4.744 1.00 0.00 C ATOM 366 CD1 LEU A 23 16.697 -0.840 -5.665 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.510 1.350 -5.554 1.00 0.00 C ATOM 0 H LEU A 23 14.431 -1.008 -1.475 1.00 0.00 H new ATOM 0 HA LEU A 23 16.857 -1.638 -2.901 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.708 -0.979 -4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.773 0.583 -3.219 1.00 0.00 H new ATOM 0 HG LEU A 23 17.175 0.765 -4.311 1.00 0.00 H new ATOM 0 HD11 LEU A 23 17.333 -0.457 -6.463 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.245 -1.587 -5.091 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.807 -1.297 -6.098 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.143 1.732 -6.355 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.621 0.889 -5.983 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.214 2.172 -4.902 1.00 0.00 H new