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+ 141:sc= -5.75! (180deg=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.466 -4.572 -0.191 1.00 1.00 N ATOM 29 CA ILE A 1 -5.710 -5.015 1.205 1.00 1.00 C ATOM 30 C ILE A 1 -4.407 -5.057 1.998 1.00 1.00 C ATOM 31 O ILE A 1 -4.373 -4.710 3.178 1.00 1.00 O ATOM 32 CB ILE A 1 -6.378 -6.412 1.242 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.522 -7.484 0.526 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.774 -6.343 0.638 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.260 -7.228 -0.953 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.068 -5.119 -0.839 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.693 -3.561 -0.279 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.467 -4.725 -0.434 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.384 -4.290 1.661 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.458 -6.713 2.287 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.564 -7.562 1.039 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.018 -8.449 0.628 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.233 -7.331 0.670 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.383 -5.641 1.208 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.707 -6.007 -0.397 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.652 -8.036 -1.360 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.209 -7.182 -1.488 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.731 -6.282 -1.070 1.00 1.00 H new ATOM 47 N ALA A 2 -3.338 -5.485 1.331 1.00 1.00 N ATOM 48 CA ALA A 2 -2.019 -5.565 1.950 1.00 1.00 C ATOM 49 C ALA A 2 -0.941 -5.793 0.897 1.00 1.00 C ATOM 50 O ALA A 2 -0.955 -6.805 0.196 1.00 1.00 O ATOM 51 CB ALA A 2 -1.986 -6.677 2.990 1.00 1.00 C ATOM 0 H ALA A 2 -3.361 -5.783 0.356 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.818 -4.616 2.447 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.995 -6.723 3.442 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.728 -6.475 3.762 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.211 -7.630 2.511 1.00 1.00 H new ATOM 65 N ALA A 4 3.227 -3.737 -0.458 1.00 1.00 N ATOM 66 CA ALA A 4 4.267 -2.800 -0.073 1.00 1.00 C ATOM 67 C ALA A 4 4.481 -1.753 -1.158 1.00 1.00 C ATOM 68 O ALA A 4 4.866 -2.082 -2.280 1.00 1.00 O ATOM 69 CB ALA A 4 5.548 -3.553 0.222 1.00 1.00 C ATOM 0 HA ALA A 4 3.956 -2.275 0.830 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.327 -2.847 0.511 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.377 -4.257 1.036 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.863 -4.097 -0.668 1.00 1.00 H new ATOM 75 N SER A 5 4.218 -0.489 -0.813 1.00 1.00 N ATOM 76 CA SER A 5 4.297 0.624 -1.823 1.00 1.00 C ATOM 77 C SER A 5 3.256 0.488 -2.834 1.00 1.00 C ATOM 78 CB SER A 5 5.725 0.714 -2.434 1.00 1.00 C ATOM 0 H SER A 5 3.953 -0.194 0.127 1.00 1.00 H new ATOM 0 HA SER A 5 4.112 1.571 -1.316 1.00 1.00 H new