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+ 143:sc= -5.9! (180deg=-7.45!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.474 -4.546 -0.179 1.00 1.00 N ATOM 29 CA ILE A 1 -5.720 -5.001 1.213 1.00 1.00 C ATOM 30 C ILE A 1 -4.415 -5.075 1.998 1.00 1.00 C ATOM 31 O ILE A 1 -4.371 -4.761 3.187 1.00 1.00 O ATOM 32 CB ILE A 1 -6.418 -6.383 1.239 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.592 -7.464 0.503 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.817 -6.277 0.649 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.344 -7.201 -0.976 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.112 -5.051 -0.827 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.650 -3.523 -0.246 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.487 -4.745 -0.440 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.378 -4.269 1.681 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.496 -6.695 2.281 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.629 -7.565 1.003 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.105 -8.420 0.604 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.297 -7.255 0.673 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.406 -5.569 1.233 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.752 -5.930 -0.382 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.757 -8.017 -1.397 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.298 -7.133 -1.498 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.799 -6.264 -1.093 1.00 1.00 H new ATOM 47 N ALA A 2 -3.350 -5.491 1.315 1.00 1.00 N ATOM 48 CA ALA A 2 -2.032 -5.605 1.931 1.00 1.00 C ATOM 49 C ALA A 2 -0.955 -5.814 0.872 1.00 1.00 C ATOM 50 O ALA A 2 -0.955 -6.823 0.167 1.00 1.00 O ATOM 51 CB ALA A 2 -2.009 -6.750 2.934 1.00 1.00 C ATOM 0 H ALA A 2 -3.376 -5.756 0.330 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.823 -4.673 2.457 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.018 -6.820 3.383 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.749 -6.566 3.713 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.243 -7.685 2.425 1.00 1.00 H new ATOM 65 N ALA A 4 3.208 -3.727 -0.457 1.00 1.00 N ATOM 66 CA ALA A 4 4.245 -2.791 -0.059 1.00 1.00 C ATOM 67 C ALA A 4 4.477 -1.748 -1.143 1.00 1.00 C ATOM 68 O ALA A 4 4.866 -2.081 -2.263 1.00 1.00 O ATOM 69 CB ALA A 4 5.519 -3.547 0.258 1.00 1.00 C ATOM 0 HA ALA A 4 3.922 -2.262 0.838 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.295 -2.843 0.556 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.333 -4.248 1.072 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.846 -4.095 -0.626 1.00 1.00 H new ATOM 75 N SER A 5 4.228 -0.480 -0.800 1.00 1.00 N ATOM 76 CA SER A 5 4.321 0.630 -1.809 1.00 1.00 C ATOM 77 C SER A 5 3.291 0.498 -2.834 1.00 1.00 C ATOM 78 CB SER A 5 5.755 0.715 -2.407 1.00 1.00 C ATOM 0 H SER A 5 3.965 -0.181 0.139 1.00 1.00 H new ATOM 0 HA SER A 5 4.133 1.576 -1.301 1.00 1.00 H new