USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=0 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 : no HD1:sc= -3.05! C(o=-3!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.685 -0.658 -3.003 1.00 0.00 N ATOM 256 CA ALA A 16 7.063 -0.278 -3.228 1.00 0.00 C ATOM 257 C ALA A 16 7.718 0.161 -1.925 1.00 0.00 C ATOM 258 O ALA A 16 8.892 -0.085 -1.703 1.00 0.00 O ATOM 259 CB ALA A 16 7.120 0.865 -4.244 1.00 0.00 C ATOM 0 HA ALA A 16 7.605 -1.141 -3.616 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.158 1.150 -4.413 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.676 0.538 -5.184 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.566 1.721 -3.860 1.00 0.00 H new ATOM 265 N LEU A 17 6.938 0.814 -1.073 1.00 0.00 N ATOM 266 CA LEU A 17 7.432 1.316 0.213 1.00 0.00 C ATOM 267 C LEU A 17 8.487 0.396 0.796 1.00 0.00 C ATOM 268 O LEU A 17 9.533 0.837 1.272 1.00 0.00 O ATOM 269 CB LEU A 17 6.252 1.481 1.191 1.00 0.00 C ATOM 270 CG LEU A 17 6.045 0.231 2.069 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.073 0.206 3.209 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.636 0.269 2.677 1.00 0.00 C ATOM 0 H LEU A 17 5.953 1.012 -1.247 1.00 0.00 H new ATOM 0 HA LEU A 17 7.901 2.286 0.050 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.430 2.346 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.341 1.682 0.628 1.00 0.00 H new ATOM 0 HG LEU A 17 6.169 -0.658 1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.916 -0.682 3.821 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.079 0.185 2.791 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.955 1.097 3.825 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.484 -0.613 3.299 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.527 1.166 3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.895 0.281 1.878 1.00 0.00 H new ATOM 284 N HIS A 18 8.192 -0.875 0.757 1.00 0.00 N ATOM 285 CA HIS A 18 9.103 -1.878 1.296 1.00 0.00 C ATOM 286 C HIS A 18 10.181 -2.222 0.291 1.00 0.00 C ATOM 287 O HIS A 18 11.373 -2.232 0.609 1.00 0.00 O ATOM 288 CB HIS A 18 8.314 -3.120 1.674 1.00 0.00 C ATOM 289 CG HIS A 18 7.890 -3.856 0.438 1.00 0.00 C ATOM 290 ND1 HIS A 18 8.570 -4.965 -0.042 1.00 0.00 N ATOM 291 CD2 HIS A 18 6.850 -3.644 -0.427 1.00 0.00 C ATOM 292 CE1 HIS A 18 7.934 -5.370 -1.157 1.00 0.00 C ATOM 293 NE2 HIS A 18 6.880 -4.602 -1.434 1.00 0.00 N ATOM 0 H HIS A 18 7.331 -1.252 0.360 1.00 0.00 H new ATOM 0 HA HIS A 18 9.591 -1.474 2.183 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.923 -3.770 2.303 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.438 -2.840 2.259 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.119 -2.854 -0.340 1.00 0.00 H new ATOM 0 HE1 HIS A 18 8.241 -6.215 -1.755 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.234 -4.697 -2.217 1.00 0.00 H new ATOM 302 N LEU A 19 9.743 -2.490 -0.922 1.00 0.00 N ATOM 303 CA LEU A 19 10.666 -2.824 -1.997 1.00 0.00 C ATOM 304 C LEU A 19 11.655 -1.687 -2.165 1.00 0.00 C ATOM 305 O LEU A 19 12.805 -1.883 -2.564 1.00 0.00 O ATOM 306 CB LEU A 19 9.889 -3.045 -3.301 1.00 0.00 C ATOM 307 CG LEU A 19 10.847 -3.524 -4.396 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.187 -4.640 -5.208 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.192 -2.355 -5.326 1.00 0.00 C ATOM 0 H LEU A 19 8.759 -2.484 -1.191 1.00 0.00 H new ATOM 0 HA LEU A 19 11.202 -3.741 -1.753 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.101 -3.782 -3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.404 -2.119 -3.608 1.00 0.00 H new ATOM 0 HG LEU A 19 11.758 -3.903 -3.933 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.872 -4.978 -5.986 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.945 -5.475 -4.550 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.273 -4.264 -5.668 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.874 -2.698 -6.104 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.280 -1.974 -5.785 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.668 -1.561 -4.751 1.00 0.00 H new ATOM 321 N ALA A 20 11.187 -0.496 -1.830 1.00 0.00 N ATOM 322 CA ALA A 20 12.008 0.701 -1.921 1.00 0.00 C ATOM 323 C ALA A 20 13.005 0.725 -0.785 1.00 0.00 C ATOM 324 O ALA A 20 14.214 0.751 -1.002 1.00 0.00 O ATOM 325 CB ALA A 20 11.134 1.961 -1.862 1.00 0.00 C ATOM 0 H ALA A 20 10.239 -0.332 -1.491 1.00 0.00 H new ATOM 0 HA ALA A 20 12.538 0.685 -2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.766 2.846 -1.932 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.428 1.953 -2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.586 1.980 -0.920 1.00 0.00 H new ATOM 331 N LEU A 21 12.488 0.706 0.431 1.00 0.00 N ATOM 332 CA LEU A 21 13.339 0.715 1.614 1.00 0.00 C ATOM 333 C LEU A 21 14.400 -0.358 1.483 1.00 0.00 C ATOM 334 O LEU A 21 15.558 -0.164 1.854 1.00 0.00 O ATOM 335 CB LEU A 21 12.497 0.459 2.871 1.00 0.00 C ATOM 336 CG LEU A 21 12.343 1.758 3.666 1.00 0.00 C ATOM 337 CD1 LEU A 21 13.720 2.255 4.118 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.670 2.821 2.786 1.00 0.00 C ATOM 0 H LEU A 21 11.487 0.684 0.628 1.00 0.00 H new ATOM 0 HA LEU A 21 13.817 1.691 1.702 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.516 0.075 2.591 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.972 -0.302 3.489 1.00 0.00 H new ATOM 0 HG LEU A 21 11.725 1.573 4.545 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.605 3.180 4.683 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.190 1.500 4.748 1.00 0.00 H new ATOM 0 HD13 LEU A 21 14.345 2.439 3.244 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.560 3.746 3.352 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.284 3.006 1.905 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.687 2.467 2.475 1.00 0.00 H new ATOM 350 N ALA A 22 13.984 -1.492 0.956 1.00 0.00 N ATOM 351 CA ALA A 22 14.883 -2.620 0.769 1.00 0.00 C ATOM 352 C ALA A 22 16.076 -2.230 -0.093 1.00 0.00 C ATOM 353 O ALA A 22 17.224 -2.499 0.259 1.00 0.00 O ATOM 354 CB ALA A 22 14.135 -3.780 0.112 1.00 0.00 C ATOM 0 H ALA A 22 13.026 -1.660 0.648 1.00 0.00 H new ATOM 0 HA ALA A 22 15.249 -2.928 1.748 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.815 -4.621 -0.025 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.305 -4.085 0.749 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.751 -3.463 -0.858 1.00 0.00 H new ATOM 360 N LEU A 23 15.792 -1.608 -1.222 1.00 0.00 N ATOM 361 CA LEU A 23 16.844 -1.191 -2.148 1.00 0.00 C ATOM 362 C LEU A 23 17.444 0.144 -1.737 1.00 0.00 C ATOM 363 O LEU A 23 18.662 0.318 -1.725 1.00 0.00 O ATOM 364 CB LEU A 23 16.266 -1.061 -3.558 1.00 0.00 C ATOM 365 CG LEU A 23 15.568 -2.362 -3.956 1.00 0.00 C ATOM 366 CD1 LEU A 23 14.867 -2.166 -5.299 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.602 -3.484 -4.085 1.00 0.00 C ATOM 0 H LEU A 23 14.846 -1.378 -1.525 1.00 0.00 H new ATOM 0 HA LEU A 23 17.628 -1.948 -2.128 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.559 -0.232 -3.596 1.00 0.00 H new ATOM 0 HB3 LEU A 23 17.062 -0.833 -4.267 1.00 0.00 H new ATOM 0 HG LEU A 23 14.837 -2.630 -3.193 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.368 -3.091 -5.587 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.130 -1.368 -5.212 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.603 -1.899 -6.058 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.101 -4.410 -4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 23 17.334 -3.219 -4.848 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.108 -3.624 -3.130 1.00 0.00 H new