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+ 146:sc= -5.82! (180deg=-7.55!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.444 -4.603 -0.212 1.00 1.00 N ATOM 29 CA ILE A 1 -5.725 -5.118 1.150 1.00 1.00 C ATOM 30 C ILE A 1 -4.445 -5.191 1.975 1.00 1.00 C ATOM 31 O ILE A 1 -4.443 -4.903 3.172 1.00 1.00 O ATOM 32 CB ILE A 1 -6.386 -6.519 1.094 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.487 -7.558 0.384 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.746 -6.432 0.416 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.130 -7.230 -1.061 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.082 -5.060 -0.894 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.595 -3.574 -0.232 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.458 -4.813 -0.466 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.418 -4.423 1.625 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.521 -6.861 2.120 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.564 -7.665 0.954 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.990 -8.525 0.406 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.200 -7.422 0.383 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.390 -5.756 0.978 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.623 -6.055 -0.599 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.498 -8.019 -1.468 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.042 -7.154 -1.653 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.594 -6.281 -1.097 1.00 1.00 H new ATOM 47 N ALA A 2 -3.355 -5.575 1.314 1.00 1.00 N ATOM 48 CA ALA A 2 -2.049 -5.670 1.956 1.00 1.00 C ATOM 49 C ALA A 2 -0.951 -5.868 0.916 1.00 1.00 C ATOM 50 O ALA A 2 -0.903 -6.899 0.245 1.00 1.00 O ATOM 51 CB ALA A 2 -2.030 -6.810 2.965 1.00 1.00 C ATOM 0 H ALA A 2 -3.353 -5.827 0.326 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.861 -4.735 2.484 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.047 -6.865 3.433 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.787 -6.632 3.729 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.242 -7.750 2.456 1.00 1.00 H new ATOM 65 N ALA A 4 3.163 -3.711 -0.422 1.00 1.00 N ATOM 66 CA ALA A 4 4.191 -2.769 -0.014 1.00 1.00 C ATOM 67 C ALA A 4 4.445 -1.741 -1.107 1.00 1.00 C ATOM 68 O ALA A 4 4.840 -2.093 -2.219 1.00 1.00 O ATOM 69 CB ALA A 4 5.458 -3.522 0.339 1.00 1.00 C ATOM 0 HA ALA A 4 3.851 -2.228 0.869 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.229 -2.814 0.645 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.255 -4.213 1.157 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.803 -4.081 -0.531 1.00 1.00 H new ATOM 75 N SER A 5 4.205 -0.468 -0.784 1.00 1.00 N ATOM 76 CA SER A 5 4.293 0.625 -1.814 1.00 1.00 C ATOM 77 C SER A 5 3.259 0.471 -2.830 1.00 1.00 C ATOM 78 CB SER A 5 5.726 0.699 -2.417 1.00 1.00 C ATOM 0 H SER A 5 3.953 -0.151 0.152 1.00 1.00 H new ATOM 0 HA SER A 5 4.107 1.582 -1.327 1.00 1.00 H new