USER MOD reduce.3.24.130724 H: found=0, std=0, add=30, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 31 hydrogens (6 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 NoAdj-H: A 1 DAL HB3 : A 1 DAL CB : A 4 CYS SG :(H bumps) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.763 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 3.145 5.987 6.975 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.220 5.381 5.616 1.00 0.00 C HETATM 3 CB DAL A 1 3.293 3.859 5.741 1.00 0.00 C HETATM 4 C DAL A 1 4.461 5.904 4.898 1.00 0.00 C HETATM 5 O DAL A 1 4.870 5.364 3.871 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.403 3.493 6.254 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.348 3.415 4.747 1.00 0.00 H new HETATM 0 HA DAL A 1 2.333 5.650 5.043 1.00 0.00 H new HETATM 0 H2 DAL A 1 3.090 7.000 7.079 1.00 0.00 H new HETATM 0 H DAL A 1 3.148 5.389 7.801 1.00 0.00 H new ATOM 12 N LEU A 2 5.051 6.962 5.445 1.00 0.00 N ATOM 13 CA LEU A 2 6.243 7.553 4.848 1.00 0.00 C ATOM 14 C LEU A 2 7.414 6.577 4.897 1.00 0.00 C ATOM 15 O LEU A 2 8.227 6.523 3.975 1.00 0.00 O ATOM 16 CB LEU A 2 6.614 8.837 5.593 1.00 0.00 C ATOM 17 CG LEU A 2 5.713 9.979 5.122 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.675 11.073 6.190 1.00 0.00 C ATOM 19 CD2 LEU A 2 6.265 10.558 3.818 1.00 0.00 C ATOM 0 H LEU A 2 4.726 7.425 6.294 1.00 0.00 H new ATOM 0 HA LEU A 2 6.026 7.784 3.805 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.503 8.692 6.668 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.660 9.086 5.412 1.00 0.00 H new ATOM 0 HG LEU A 2 4.705 9.601 4.954 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.033 11.887 5.854 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.282 10.661 7.119 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.683 11.452 6.359 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.623 11.372 3.481 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.273 10.936 3.986 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.292 9.779 3.056 1.00 0.00 H new ATOM 31 N GLY A 3 7.496 5.809 5.979 1.00 0.00 N ATOM 32 CA GLY A 3 8.576 4.840 6.134 1.00 0.00 C ATOM 33 C GLY A 3 8.081 3.423 5.863 1.00 0.00 C ATOM 34 O GLY A 3 8.869 2.530 5.554 1.00 0.00 O ATOM 0 H GLY A 3 6.834 5.838 6.755 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.388 5.083 5.449 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.982 4.901 7.144 1.00 0.00 H new ATOM 38 N CYS A 4 6.773 3.226 5.983 1.00 0.00 N ATOM 39 CA CYS A 4 6.184 1.912 5.748 1.00 0.00 C ATOM 40 C CYS A 4 5.930 1.695 4.259 1.00 0.00 C ATOM 41 O CYS A 4 5.353 2.551 3.587 1.00 0.00 O ATOM 42 CB CYS A 4 4.867 1.788 6.516 1.00 0.00 C ATOM 43 SG CYS A 4 4.369 3.417 7.128 1.00 0.00 S ATOM 0 H CYS A 4 6.105 3.952 6.239 1.00 0.00 H new ATOM 0 HA CYS A 4 6.883 1.153 6.098 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.092 1.379 5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.983 1.095 7.349 1.00 0.00 H new ATOM 48 N THR A 5 6.362 0.545 3.751 1.00 0.00 N ATOM 49 CA THR A 5 6.176 0.226 2.339 1.00 0.00 C ATOM 50 C THR A 5 6.472 -1.247 2.080 1.00 0.00 C ATOM 51 O THR A 5 5.530 -1.996 1.884 1.00 0.00 O ATOM 52 CB THR A 5 7.098 1.096 1.479 1.00 0.00 C ATOM 53 OG1 THR A 5 7.782 2.023 2.309 1.00 0.00 O ATOM 54 CG2 THR A 5 6.270 1.854 0.438 1.00 0.00 C ATOM 55 OXT THR A 5 7.639 -1.605 2.081 1.00 0.00 O ATOM 0 H THR A 5 6.840 -0.177 4.291 1.00 0.00 H new ATOM 0 HA THR A 5 5.138 0.428 2.074 1.00 0.00 H new ATOM 0 HB THR A 5 7.822 0.461 0.969 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.373 2.579 1.760 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.929 2.472 -0.172 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.747 1.141 -0.200 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.543 2.489 0.944 1.00 0.00 H new TER 63 THR A 5