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+ 145:sc= -5.85! (180deg=-7.45!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.500 -4.604 -0.168 1.00 1.00 N ATOM 29 CA ILE A 1 -5.721 -5.068 1.226 1.00 1.00 C ATOM 30 C ILE A 1 -4.410 -5.087 2.005 1.00 1.00 C ATOM 31 O ILE A 1 -4.372 -4.752 3.190 1.00 1.00 O ATOM 32 CB ILE A 1 -6.355 -6.481 1.255 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.482 -7.525 0.520 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.759 -6.442 0.669 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.247 -7.250 -0.959 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.143 -5.111 -0.809 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.686 -3.583 -0.228 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.516 -4.793 -0.445 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.409 -4.365 1.695 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.416 -6.793 2.298 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.515 -7.583 1.020 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.952 -8.503 0.621 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.192 -7.442 0.696 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.379 -5.762 1.254 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.713 -6.094 -0.363 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.624 -8.039 -1.381 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.204 -7.224 -1.481 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.744 -6.290 -1.075 1.00 1.00 H new ATOM 47 N ALA A 2 -3.337 -5.481 1.324 1.00 1.00 N ATOM 48 CA ALA A 2 -2.012 -5.533 1.929 1.00 1.00 C ATOM 49 C ALA A 2 -0.941 -5.743 0.864 1.00 1.00 C ATOM 50 O ALA A 2 -0.969 -6.732 0.135 1.00 1.00 O ATOM 51 CB ALA A 2 -1.941 -6.644 2.969 1.00 1.00 C ATOM 0 H ALA A 2 -3.362 -5.770 0.346 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.828 -4.579 2.423 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.944 -6.667 3.409 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.679 -6.459 3.750 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.149 -7.602 2.493 1.00 1.00 H new ATOM 65 N ALA A 4 3.248 -3.704 -0.456 1.00 1.00 N ATOM 66 CA ALA A 4 4.297 -2.781 -0.060 1.00 1.00 C ATOM 67 C ALA A 4 4.526 -1.735 -1.139 1.00 1.00 C ATOM 68 O ALA A 4 4.926 -2.064 -2.256 1.00 1.00 O ATOM 69 CB ALA A 4 5.567 -3.553 0.235 1.00 1.00 C ATOM 0 HA ALA A 4 3.991 -2.256 0.845 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.354 -2.859 0.532 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.383 -4.261 1.043 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.879 -4.095 -0.658 1.00 1.00 H new ATOM 75 N SER A 5 4.263 -0.470 -0.797 1.00 1.00 N ATOM 76 CA SER A 5 4.310 0.633 -1.817 1.00 1.00 C ATOM 77 C SER A 5 3.261 0.464 -2.817 1.00 1.00 C ATOM 78 CB SER A 5 5.729 0.745 -2.447 1.00 1.00 C ATOM 0 H SER A 5 4.020 -0.169 0.147 1.00 1.00 H new ATOM 0 HA SER A 5 4.113 1.581 -1.316 1.00 1.00 H new