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= -5.42! (180deg=-7.16!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.421 -4.615 -0.251 1.00 1.00 N ATOM 29 CA ILE A 1 -5.704 -5.088 1.128 1.00 1.00 C ATOM 30 C ILE A 1 -4.428 -5.129 1.962 1.00 1.00 C ATOM 31 O ILE A 1 -4.433 -4.793 3.147 1.00 1.00 O ATOM 32 CB ILE A 1 -6.359 -6.491 1.120 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.480 -7.538 0.395 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.745 -6.424 0.493 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.213 -7.259 -1.078 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.054 -5.097 -0.920 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.577 -3.588 -0.305 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.433 -4.828 -0.495 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.401 -4.379 1.574 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.455 -6.815 2.156 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.524 -7.606 0.914 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.960 -8.513 0.482 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.193 -7.418 0.494 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.372 -5.742 1.068 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.663 -6.064 -0.533 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.589 -8.051 -1.491 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.159 -7.223 -1.619 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.700 -6.303 -1.180 1.00 1.00 H new ATOM 47 N ALA A 2 -3.336 -5.544 1.325 1.00 1.00 N ATOM 48 CA ALA A 2 -2.036 -5.614 1.980 1.00 1.00 C ATOM 49 C ALA A 2 -0.930 -5.841 0.955 1.00 1.00 C ATOM 50 O ALA A 2 -0.895 -6.875 0.290 1.00 1.00 O ATOM 51 CB ALA A 2 -2.023 -6.723 3.024 1.00 1.00 C ATOM 0 H ALA A 2 -3.328 -5.839 0.349 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.854 -4.663 2.480 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.045 -6.761 3.503 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.787 -6.524 3.775 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.228 -7.679 2.542 1.00 1.00 H new ATOM 65 N ALA A 4 3.204 -3.728 -0.405 1.00 1.00 N ATOM 66 CA ALA A 4 4.235 -2.780 -0.020 1.00 1.00 C ATOM 67 C ALA A 4 4.461 -1.752 -1.118 1.00 1.00 C ATOM 68 O ALA A 4 4.857 -2.099 -2.231 1.00 1.00 O ATOM 69 CB ALA A 4 5.512 -3.527 0.308 1.00 1.00 C ATOM 0 HA ALA A 4 3.910 -2.238 0.868 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.286 -2.816 0.597 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.328 -4.218 1.131 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.842 -4.086 -0.568 1.00 1.00 H new ATOM 75 N SER A 5 4.196 -0.483 -0.797 1.00 1.00 N ATOM 76 CA SER A 5 4.253 0.607 -1.833 1.00 1.00 C ATOM 77 C SER A 5 3.203 0.437 -2.831 1.00 1.00 C ATOM 78 CB SER A 5 5.672 0.699 -2.466 1.00 1.00 C ATOM 0 H SER A 5 3.944 -0.168 0.140 1.00 1.00 H new ATOM 0 HA SER A 5 4.065 1.562 -1.342 1.00 1.00 H new