USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 29 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=-0.00225 (180deg=-0.214) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.290 -1.637 2.823 1.00 74.43 N1+ ATOM 2 CA ILE A 1 1.147 -1.695 1.357 1.00 12.21 C ATOM 3 C ILE A 1 2.538 -2.027 0.810 1.00 13.10 C ATOM 4 O ILE A 1 3.508 -1.580 1.417 1.00 40.44 O ATOM 5 CB ILE A 1 0.617 -0.339 0.802 1.00 54.53 C ATOM 6 CG1 ILE A 1 -0.652 0.179 1.525 1.00 1.14 C ATOM 7 CG2 ILE A 1 0.398 -0.349 -0.727 1.00 42.13 C ATOM 8 CD1 ILE A 1 -1.876 -0.747 1.439 1.00 42.14 C ATOM 0 H1 ILE A 1 0.424 -2.000 3.271 1.00 74.43 H new ATOM 0 H2 ILE A 1 2.101 -2.218 3.116 1.00 74.43 H new ATOM 0 H3 ILE A 1 1.445 -0.652 3.118 1.00 74.43 H new ATOM 0 HA ILE A 1 0.422 -2.450 1.051 1.00 12.21 H new ATOM 0 HB ILE A 1 1.421 0.364 1.019 1.00 54.53 H new ATOM 0 HG12 ILE A 1 -0.412 0.341 2.576 1.00 1.14 H new ATOM 0 HG13 ILE A 1 -0.920 1.149 1.106 1.00 1.14 H new ATOM 0 HG21 ILE A 1 0.029 0.625 -1.048 1.00 42.13 H new ATOM 0 HG22 ILE A 1 1.342 -0.562 -1.228 1.00 42.13 H new ATOM 0 HG23 ILE A 1 -0.331 -1.117 -0.985 1.00 42.13 H new ATOM 0 HD11 ILE A 1 -2.711 -0.297 1.975 1.00 42.14 H new ATOM 0 HD12 ILE A 1 -2.151 -0.891 0.394 1.00 42.14 H new ATOM 0 HD13 ILE A 1 -1.635 -1.711 1.887 1.00 42.14 H new ATOM 20 N LEU A 2 2.644 -2.786 -0.286 1.00 3.12 N ATOM 21 CA LEU A 2 3.902 -3.136 -0.948 1.00 34.42 C ATOM 22 C LEU A 2 3.744 -2.831 -2.451 1.00 2.45 C ATOM 23 O LEU A 2 3.217 -3.682 -3.165 1.00 41.41 O ATOM 24 CB LEU A 2 4.245 -4.625 -0.685 1.00 2.33 C ATOM 25 CG LEU A 2 4.531 -5.005 0.787 1.00 72.14 C ATOM 26 CD1 LEU A 2 4.603 -6.532 0.943 1.00 25.13 C ATOM 27 CD2 LEU A 2 5.819 -4.358 1.324 1.00 44.32 C ATOM 0 H LEU A 2 1.829 -3.186 -0.751 1.00 3.12 H new ATOM 0 HA LEU A 2 4.731 -2.550 -0.553 1.00 34.42 H new ATOM 0 HB2 LEU A 2 3.417 -5.237 -1.043 1.00 2.33 H new ATOM 0 HB3 LEU A 2 5.117 -4.888 -1.283 1.00 2.33 H new ATOM 0 HG LEU A 2 3.703 -4.617 1.380 1.00 72.14 H new ATOM 0 HD11 LEU A 2 4.805 -6.782 1.985 1.00 25.13 H new ATOM 0 HD12 LEU A 2 3.653 -6.974 0.641 1.00 25.13 H new ATOM 0 HD13 LEU A 2 5.402 -6.925 0.314 1.00 25.13 H new ATOM 0 HD21 LEU A 2 5.972 -4.658 2.361 1.00 44.32 H new ATOM 0 HD22 LEU A 2 6.668 -4.684 0.723 1.00 44.32 H new ATOM 0 HD23 LEU A 2 5.731 -3.273 1.269 1.00 44.32 H new ATOM 39 N PRO A 3 4.135 -1.640 -2.959 1.00 63.33 N ATOM 40 CA PRO A 3 3.970 -1.264 -4.377 1.00 11.01 C ATOM 41 C PRO A 3 5.092 -1.859 -5.266 1.00 22.54 C ATOM 42 O PRO A 3 5.765 -1.136 -6.009 1.00 30.31 O ATOM 43 CB PRO A 3 3.993 0.276 -4.340 1.00 11.40 C ATOM 44 CG PRO A 3 4.932 0.606 -3.188 1.00 62.42 C ATOM 45 CD PRO A 3 4.680 -0.520 -2.182 1.00 3.14 C ATOM 0 HA PRO A 3 3.053 -1.653 -4.820 1.00 11.01 H new ATOM 0 HB2 PRO A 3 4.354 0.692 -5.280 1.00 11.40 H new ATOM 0 HB3 PRO A 3 2.997 0.686 -4.172 1.00 11.40 H new ATOM 0 HG2 PRO A 3 5.972 0.628 -3.513 1.00 62.42 H new ATOM 0 HG3 PRO A 3 4.712 1.583 -2.759 1.00 62.42 H new ATOM 0 HD2 PRO A 3 5.603 -0.807 -1.678 1.00 3.14 H new ATOM 0 HD3 PRO A 3 3.980 -0.204 -1.409 1.00 3.14 H new