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+ -167:sc= -0.34 (180deg=-0.719) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 7.165 1.031 1.495 1.00 31.44 N1+ ATOM 2 CA ILE A 1 7.528 0.960 0.071 1.00 52.10 C ATOM 3 C ILE A 1 7.146 -0.453 -0.381 1.00 3.03 C ATOM 4 O ILE A 1 7.203 -1.356 0.450 1.00 73.24 O ATOM 5 CB ILE A 1 9.043 1.266 -0.130 1.00 42.14 C ATOM 6 CG1 ILE A 1 9.481 2.603 0.526 1.00 22.11 C ATOM 7 CG2 ILE A 1 9.441 1.278 -1.623 1.00 0.44 C ATOM 8 CD1 ILE A 1 9.986 2.478 1.975 1.00 30.51 C ATOM 0 H1 ILE A 1 7.191 2.022 1.811 1.00 31.44 H new ATOM 0 H2 ILE A 1 6.206 0.650 1.628 1.00 31.44 H new ATOM 0 H3 ILE A 1 7.841 0.472 2.054 1.00 31.44 H new ATOM 0 HA ILE A 1 7.004 1.706 -0.527 1.00 52.10 H new ATOM 0 HB ILE A 1 9.566 0.452 0.372 1.00 42.14 H new ATOM 0 HG12 ILE A 1 10.269 3.048 -0.081 1.00 22.11 H new ATOM 0 HG13 ILE A 1 8.637 3.293 0.509 1.00 22.11 H new ATOM 0 HG21 ILE A 1 10.505 1.495 -1.714 1.00 0.44 H new ATOM 0 HG22 ILE A 1 9.231 0.303 -2.063 1.00 0.44 H new ATOM 0 HG23 ILE A 1 8.868 2.044 -2.146 1.00 0.44 H new ATOM 0 HD11 ILE A 1 10.269 3.462 2.348 1.00 30.51 H new ATOM 0 HD12 ILE A 1 9.195 2.066 2.602 1.00 30.51 H new ATOM 0 HD13 ILE A 1 10.852 1.817 2.003 1.00 30.51 H new ATOM 20 N LEU A 2 6.745 -0.648 -1.640 1.00 54.32 N ATOM 21 CA LEU A 2 6.345 -1.933 -2.209 1.00 1.43 C ATOM 22 C LEU A 2 6.716 -1.896 -3.702 1.00 62.31 C ATOM 23 O LEU A 2 6.214 -0.999 -4.378 1.00 74.55 O ATOM 24 CB LEU A 2 4.835 -2.148 -1.936 1.00 34.05 C ATOM 25 CG LEU A 2 4.207 -3.449 -2.488 1.00 73.35 C ATOM 26 CD1 LEU A 2 4.735 -4.703 -1.774 1.00 54.24 C ATOM 27 CD2 LEU A 2 2.676 -3.381 -2.368 1.00 65.31 C ATOM 0 H LEU A 2 6.689 0.115 -2.315 1.00 54.32 H new ATOM 0 HA LEU A 2 6.856 -2.784 -1.759 1.00 1.43 H new ATOM 0 HB2 LEU A 2 4.678 -2.125 -0.858 1.00 34.05 H new ATOM 0 HB3 LEU A 2 4.290 -1.303 -2.355 1.00 34.05 H new ATOM 0 HG LEU A 2 4.494 -3.530 -3.536 1.00 73.35 H new ATOM 0 HD11 LEU A 2 4.263 -5.589 -2.198 1.00 54.24 H new ATOM 0 HD12 LEU A 2 5.815 -4.769 -1.905 1.00 54.24 H new ATOM 0 HD13 LEU A 2 4.502 -4.642 -0.711 1.00 54.24 H new ATOM 0 HD21 LEU A 2 2.239 -4.300 -2.758 1.00 65.31 H new ATOM 0 HD22 LEU A 2 2.398 -3.263 -1.321 1.00 65.31 H new ATOM 0 HD23 LEU A 2 2.304 -2.531 -2.940 1.00 65.31 H new ATOM 39 N PRO A 3 7.582 -2.791 -4.230 1.00 24.32 N ATOM 40 CA PRO A 3 7.866 -2.845 -5.671 1.00 4.12 C ATOM 41 C PRO A 3 6.745 -3.569 -6.442 1.00 15.23 C ATOM 42 O PRO A 3 6.267 -3.061 -7.450 1.00 11.15 O ATOM 43 CB PRO A 3 9.196 -3.609 -5.775 1.00 53.00 C ATOM 44 CG PRO A 3 9.247 -4.493 -4.532 1.00 71.22 C ATOM 45 CD PRO A 3 8.424 -3.734 -3.485 1.00 22.23 C ATOM 0 HA PRO A 3 7.925 -1.850 -6.112 1.00 4.12 H new ATOM 0 HB2 PRO A 3 9.237 -4.207 -6.685 1.00 53.00 H new ATOM 0 HB3 PRO A 3 10.043 -2.923 -5.806 1.00 53.00 H new ATOM 0 HG2 PRO A 3 8.826 -5.479 -4.729 1.00 71.22 H new ATOM 0 HG3 PRO A 3 10.273 -4.646 -4.196 1.00 71.22 H new ATOM 0 HD2 PRO A 3 7.814 -4.420 -2.898 1.00 22.23 H new ATOM 0 HD3 PRO A 3 9.074 -3.207 -2.786 1.00 22.23 H new