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+ 139:sc= -5.88! (180deg=-7.78!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.481 -4.555 -0.224 1.00 1.00 N ATOM 29 CA ILE A 1 -5.709 -4.993 1.176 1.00 1.00 C ATOM 30 C ILE A 1 -4.391 -5.077 1.940 1.00 1.00 C ATOM 31 O ILE A 1 -4.329 -4.763 3.130 1.00 1.00 O ATOM 32 CB ILE A 1 -6.422 -6.366 1.227 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.613 -7.467 0.504 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.823 -6.255 0.642 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.353 -7.217 -0.976 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.089 -5.106 -0.863 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.710 -3.544 -0.313 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.484 -4.708 -0.477 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.350 -4.248 1.647 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.497 -6.659 2.274 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.655 -7.582 1.010 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.144 -8.413 0.608 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.313 -7.228 0.684 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.401 -5.532 1.217 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.759 -5.926 -0.395 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.779 -8.046 -1.390 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.303 -7.135 -1.504 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.790 -6.291 -1.095 1.00 1.00 H new ATOM 47 N ALA A 2 -3.339 -5.503 1.244 1.00 1.00 N ATOM 48 CA ALA A 2 -2.017 -5.635 1.844 1.00 1.00 C ATOM 49 C ALA A 2 -0.944 -5.811 0.773 1.00 1.00 C ATOM 50 O ALA A 2 -0.982 -6.771 0.004 1.00 1.00 O ATOM 51 CB ALA A 2 -1.989 -6.810 2.814 1.00 1.00 C ATOM 0 H ALA A 2 -3.379 -5.763 0.259 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.803 -4.718 2.393 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.995 -6.895 3.254 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.722 -6.647 3.604 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.229 -7.729 2.279 1.00 1.00 H new ATOM 65 N ALA A 4 3.265 -3.725 -0.429 1.00 1.00 N ATOM 66 CA ALA A 4 4.280 -2.768 -0.020 1.00 1.00 C ATOM 67 C ALA A 4 4.508 -1.728 -1.106 1.00 1.00 C ATOM 68 O ALA A 4 4.906 -2.064 -2.222 1.00 1.00 O ATOM 69 CB ALA A 4 5.563 -3.500 0.316 1.00 1.00 C ATOM 0 HA ALA A 4 3.936 -2.241 0.870 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.323 -2.781 0.622 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.379 -4.202 1.129 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.912 -4.044 -0.562 1.00 1.00 H new ATOM 75 N SER A 5 4.244 -0.462 -0.772 1.00 1.00 N ATOM 76 CA SER A 5 4.290 0.637 -1.798 1.00 1.00 C ATOM 77 C SER A 5 3.241 0.466 -2.797 1.00 1.00 C ATOM 78 CB SER A 5 5.708 0.748 -2.429 1.00 1.00 C ATOM 0 H SER A 5 4.000 -0.156 0.170 1.00 1.00 H new ATOM 0 HA SER A 5 4.093 1.586 -1.299 1.00 1.00 H new