USER MOD reduce.3.24.130724 H: found=0, std=0, add=24, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 24 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 1 ILE N :NH3+ 177:sc= -0.49 (180deg=-0.577) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.994 -4.590 -0.377 1.00 1.00 N ATOM 29 CA ILE A 1 -6.345 -4.792 1.059 1.00 1.00 C ATOM 30 C ILE A 1 -5.107 -5.067 1.892 1.00 1.00 C ATOM 31 O ILE A 1 -5.157 -5.045 3.122 1.00 1.00 O ATOM 32 CB ILE A 1 -7.348 -5.952 1.234 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.889 -7.181 0.439 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.739 -5.512 0.800 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.752 -8.408 0.655 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.864 -4.454 -0.931 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.389 -3.750 -0.472 1.00 1.00 H new ATOM 0 H3 ILE A 1 -5.485 -5.425 -0.731 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.809 -3.869 1.406 1.00 1.00 H new ATOM 0 HB ILE A 1 -7.388 -6.227 2.288 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.884 -6.934 -0.623 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.862 -7.418 0.716 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -9.438 -6.338 0.928 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -9.060 -4.667 1.409 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.716 -5.215 -0.248 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -7.364 -9.235 0.060 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.737 -8.682 1.710 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.776 -8.191 0.351 1.00 1.00 H new ATOM 47 N ALA A 2 -3.993 -5.317 1.213 1.00 1.00 N ATOM 48 CA ALA A 2 -2.749 -5.659 1.886 1.00 1.00 C ATOM 49 C ALA A 2 -1.590 -5.709 0.897 1.00 1.00 C ATOM 50 O ALA A 2 -1.637 -6.448 -0.086 1.00 1.00 O ATOM 51 CB ALA A 2 -2.904 -6.986 2.604 1.00 1.00 C ATOM 0 H ALA A 2 -3.928 -5.289 0.195 1.00 1.00 H new ATOM 0 HA ALA A 2 -2.523 -4.885 2.620 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.971 -7.239 3.107 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.704 -6.910 3.341 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -3.149 -7.764 1.881 1.00 1.00 H new ATOM 65 N ALA A 4 2.679 -3.453 0.262 1.00 1.00 N ATOM 66 CA ALA A 4 3.572 -2.399 0.719 1.00 1.00 C ATOM 67 C ALA A 4 3.960 -1.505 -0.450 1.00 1.00 C ATOM 68 O ALA A 4 4.604 -1.963 -1.393 1.00 1.00 O ATOM 69 CB ALA A 4 4.802 -3.000 1.379 1.00 1.00 C ATOM 0 HA ALA A 4 3.056 -1.789 1.461 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.461 -2.200 1.716 1.00 1.00 H new ATOM 0 HB2 ALA A 4 4.498 -3.604 2.234 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.330 -3.627 0.661 1.00 1.00 H new ATOM 75 N SER A 5 3.552 -0.232 -0.383 1.00 1.00 N ATOM 76 CA SER A 5 3.657 0.688 -1.586 1.00 1.00 C ATOM 77 C SER A 5 2.643 0.341 -2.571 1.00 1.00 C ATOM 78 CB SER A 5 5.095 0.699 -2.185 1.00 1.00 C ATOM 0 H SER A 5 3.154 0.200 0.451 1.00 1.00 H new ATOM 0 HA SER A 5 3.465 1.710 -1.258 1.00 1.00 H new