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= -0.205 X(o=-0.21,f=-0.059) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.673 -0.552 -2.867 1.00 0.00 N ATOM 256 CA ALA A 16 6.849 0.242 -3.170 1.00 0.00 C ATOM 257 C ALA A 16 7.676 0.537 -1.925 1.00 0.00 C ATOM 258 O ALA A 16 8.823 0.115 -1.819 1.00 0.00 O ATOM 259 CB ALA A 16 6.420 1.558 -3.823 1.00 0.00 C ATOM 0 HA ALA A 16 7.473 -0.335 -3.853 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.303 2.156 -4.051 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.877 1.347 -4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.775 2.110 -3.139 1.00 0.00 H new ATOM 265 N LEU A 17 7.080 1.276 -1.003 1.00 0.00 N ATOM 266 CA LEU A 17 7.752 1.674 0.237 1.00 0.00 C ATOM 267 C LEU A 17 8.715 0.602 0.701 1.00 0.00 C ATOM 268 O LEU A 17 9.889 0.866 0.982 1.00 0.00 O ATOM 269 CB LEU A 17 6.734 1.945 1.359 1.00 0.00 C ATOM 270 CG LEU A 17 5.297 1.783 0.847 1.00 0.00 C ATOM 271 CD1 LEU A 17 4.350 1.595 2.033 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.871 3.024 0.052 1.00 0.00 C ATOM 0 H LEU A 17 6.123 1.618 -1.086 1.00 0.00 H new ATOM 0 HA LEU A 17 8.303 2.589 0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.909 1.258 2.187 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.874 2.954 1.747 1.00 0.00 H new ATOM 0 HG LEU A 17 5.253 0.910 0.195 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.329 1.480 1.669 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.639 0.704 2.591 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.406 2.466 2.685 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.849 2.894 -0.305 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.922 3.903 0.695 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.538 3.158 -0.799 1.00 0.00 H new ATOM 284 N HIS A 18 8.203 -0.600 0.777 1.00 0.00 N ATOM 285 CA HIS A 18 9.014 -1.734 1.217 1.00 0.00 C ATOM 286 C HIS A 18 10.172 -1.960 0.273 1.00 0.00 C ATOM 287 O HIS A 18 11.343 -1.908 0.661 1.00 0.00 O ATOM 288 CB HIS A 18 8.193 -3.015 1.247 1.00 0.00 C ATOM 289 CG HIS A 18 6.924 -2.799 2.005 1.00 0.00 C ATOM 290 ND1 HIS A 18 6.857 -2.811 3.389 1.00 0.00 N ATOM 291 CD2 HIS A 18 5.658 -2.554 1.569 1.00 0.00 C ATOM 292 CE1 HIS A 18 5.578 -2.575 3.730 1.00 0.00 C ATOM 293 NE2 HIS A 18 4.802 -2.408 2.655 1.00 0.00 N ATOM 0 H HIS A 18 7.237 -0.830 0.544 1.00 0.00 H new ATOM 0 HA HIS A 18 9.376 -1.496 2.217 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.967 -3.334 0.230 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.770 -3.814 1.711 1.00 0.00 H new ATOM 0 HD2 HIS A 18 5.362 -2.483 0.533 1.00 0.00 H new ATOM 0 HE1 HIS A 18 5.221 -2.526 4.748 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.801 -2.215 2.635 1.00 0.00 H new ATOM 302 N LEU A 19 9.818 -2.227 -0.965 1.00 0.00 N ATOM 303 CA LEU A 19 10.793 -2.485 -2.005 1.00 0.00 C ATOM 304 C LEU A 19 11.767 -1.331 -2.072 1.00 0.00 C ATOM 305 O LEU A 19 12.970 -1.509 -2.267 1.00 0.00 O ATOM 306 CB LEU A 19 10.038 -2.687 -3.333 1.00 0.00 C ATOM 307 CG LEU A 19 10.313 -1.551 -4.336 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.722 -1.700 -4.925 1.00 0.00 C ATOM 309 CD2 LEU A 19 9.284 -1.622 -5.473 1.00 0.00 C ATOM 0 H LEU A 19 8.849 -2.272 -1.280 1.00 0.00 H new ATOM 0 HA LEU A 19 11.370 -3.386 -1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.332 -3.639 -3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.968 -2.744 -3.136 1.00 0.00 H new ATOM 0 HG LEU A 19 10.238 -0.593 -3.821 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.908 -0.892 -5.633 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.458 -1.655 -4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.802 -2.658 -5.438 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.474 -0.820 -6.186 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.366 -2.584 -5.979 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.280 -1.512 -5.063 1.00 0.00 H new ATOM 321 N ALA A 20 11.223 -0.151 -1.879 1.00 0.00 N ATOM 322 CA ALA A 20 12.020 1.069 -1.894 1.00 0.00 C ATOM 323 C ALA A 20 13.032 1.022 -0.771 1.00 0.00 C ATOM 324 O ALA A 20 14.238 1.151 -0.993 1.00 0.00 O ATOM 325 CB ALA A 20 11.116 2.294 -1.730 1.00 0.00 C ATOM 0 H ALA A 20 10.228 -0.003 -1.709 1.00 0.00 H new ATOM 0 HA ALA A 20 12.540 1.145 -2.849 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.724 3.199 -1.743 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.397 2.328 -2.549 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.583 2.228 -0.782 1.00 0.00 H new ATOM 331 N LEU A 21 12.529 0.816 0.433 1.00 0.00 N ATOM 332 CA LEU A 21 13.384 0.723 1.604 1.00 0.00 C ATOM 333 C LEU A 21 14.409 -0.374 1.386 1.00 0.00 C ATOM 334 O LEU A 21 15.607 -0.175 1.571 1.00 0.00 O ATOM 335 CB LEU A 21 12.545 0.393 2.840 1.00 0.00 C ATOM 336 CG LEU A 21 11.854 1.657 3.342 1.00 0.00 C ATOM 337 CD1 LEU A 21 10.579 1.272 4.091 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.797 2.396 4.294 1.00 0.00 C ATOM 0 H LEU A 21 11.533 0.710 0.626 1.00 0.00 H new ATOM 0 HA LEU A 21 13.887 1.677 1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.803 -0.367 2.596 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.180 -0.022 3.623 1.00 0.00 H new ATOM 0 HG LEU A 21 11.601 2.300 2.499 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.083 2.173 4.451 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.911 0.733 3.419 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.833 0.634 4.938 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.311 3.301 4.658 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.041 1.751 5.138 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.712 2.663 3.765 1.00 0.00 H new ATOM 350 N ALA A 22 13.909 -1.532 0.989 1.00 0.00 N ATOM 351 CA ALA A 22 14.762 -2.689 0.736 1.00 0.00 C ATOM 352 C ALA A 22 15.859 -2.346 -0.261 1.00 0.00 C ATOM 353 O ALA A 22 17.020 -2.717 -0.079 1.00 0.00 O ATOM 354 CB ALA A 22 13.930 -3.850 0.189 1.00 0.00 C ATOM 0 H ALA A 22 12.915 -1.700 0.834 1.00 0.00 H new ATOM 0 HA ALA A 22 15.221 -2.981 1.681 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.578 -4.707 0.004 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.165 -4.123 0.916 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.453 -3.548 -0.744 1.00 0.00 H new ATOM 360 N LEU A 23 15.481 -1.640 -1.315 1.00 0.00 N ATOM 361 CA LEU A 23 16.438 -1.247 -2.348 1.00 0.00 C ATOM 362 C LEU A 23 17.379 -0.174 -1.825 1.00 0.00 C ATOM 363 O LEU A 23 18.601 -0.332 -1.852 1.00 0.00 O ATOM 364 CB LEU A 23 15.704 -0.719 -3.588 1.00 0.00 C ATOM 365 CG LEU A 23 16.310 -1.341 -4.851 1.00 0.00 C ATOM 366 CD1 LEU A 23 15.333 -1.181 -6.016 1.00 0.00 C ATOM 367 CD2 LEU A 23 17.623 -0.637 -5.200 1.00 0.00 C ATOM 0 H LEU A 23 14.525 -1.327 -1.481 1.00 0.00 H new ATOM 0 HA LEU A 23 17.018 -2.128 -2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.643 -0.961 -3.525 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.781 0.367 -3.633 1.00 0.00 H new ATOM 0 HG LEU A 23 16.502 -2.399 -4.670 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.763 -1.623 -6.915 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.396 -1.684 -5.777 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.142 -0.122 -6.188 1.00 0.00 H new ATOM 0 HD21 LEU A 23 18.048 -1.084 -6.099 1.00 0.00 H new ATOM 0 HD22 LEU A 23 17.432 0.422 -5.377 1.00 0.00 H new ATOM 0 HD23 LEU A 23 18.325 -0.746 -4.373 1.00 0.00 H new