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= -5.83! (180deg=-7.46!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.436 -4.568 -0.218 1.00 1.00 N ATOM 29 CA ILE A 1 -5.714 -5.037 1.162 1.00 1.00 C ATOM 30 C ILE A 1 -4.429 -5.108 1.980 1.00 1.00 C ATOM 31 O ILE A 1 -4.420 -4.811 3.176 1.00 1.00 O ATOM 32 CB ILE A 1 -6.396 -6.428 1.154 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.515 -7.501 0.474 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.757 -6.342 0.480 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.165 -7.231 -0.983 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.076 -5.047 -0.883 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.586 -3.540 -0.272 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.451 -4.788 -0.467 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.391 -4.316 1.620 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.532 -6.735 2.191 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.589 -7.599 1.040 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.029 -8.460 0.535 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.226 -7.326 0.481 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.388 -5.639 1.023 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.633 -6.000 -0.547 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.545 -8.042 -1.365 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.080 -7.166 -1.571 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.618 -6.291 -1.058 1.00 1.00 H new ATOM 47 N ALA A 2 -3.345 -5.503 1.317 1.00 1.00 N ATOM 48 CA ALA A 2 -2.040 -5.614 1.958 1.00 1.00 C ATOM 49 C ALA A 2 -0.947 -5.836 0.918 1.00 1.00 C ATOM 50 O ALA A 2 -0.926 -6.863 0.241 1.00 1.00 O ATOM 51 CB ALA A 2 -2.038 -6.749 2.973 1.00 1.00 C ATOM 0 H ALA A 2 -3.347 -5.753 0.328 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.837 -4.679 2.480 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.056 -6.817 3.441 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.791 -6.556 3.737 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.265 -7.688 2.469 1.00 1.00 H new ATOM 65 N ALA A 4 3.198 -3.745 -0.438 1.00 1.00 N ATOM 66 CA ALA A 4 4.228 -2.797 -0.054 1.00 1.00 C ATOM 67 C ALA A 4 4.449 -1.765 -1.148 1.00 1.00 C ATOM 68 O ALA A 4 4.819 -2.107 -2.270 1.00 1.00 O ATOM 69 CB ALA A 4 5.508 -3.540 0.268 1.00 1.00 C ATOM 0 HA ALA A 4 3.904 -2.260 0.837 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.280 -2.827 0.556 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.329 -4.233 1.090 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.837 -4.096 -0.610 1.00 1.00 H new ATOM 75 N SER A 5 4.207 -0.496 -0.810 1.00 1.00 N ATOM 76 CA SER A 5 4.294 0.609 -1.826 1.00 1.00 C ATOM 77 C SER A 5 3.242 0.483 -2.828 1.00 1.00 C ATOM 78 CB SER A 5 5.716 0.676 -2.450 1.00 1.00 C ATOM 0 H SER A 5 3.954 -0.191 0.130 1.00 1.00 H new ATOM 0 HA SER A 5 4.128 1.561 -1.321 1.00 1.00 H new