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+ -178:sc= -0.0684 (180deg=-0.0711) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 7.307 -8.285 0.866 1.00 13.04 N1+ ATOM 2 CA ILE A 1 7.688 -9.070 -0.321 1.00 13.03 C ATOM 3 C ILE A 1 6.986 -8.497 -1.568 1.00 43.25 C ATOM 4 O ILE A 1 6.230 -9.199 -2.225 1.00 72.03 O ATOM 5 CB ILE A 1 7.418 -10.584 -0.069 1.00 0.04 C ATOM 6 CG1 ILE A 1 5.982 -10.889 0.442 1.00 4.14 C ATOM 7 CG2 ILE A 1 8.474 -11.182 0.884 1.00 35.45 C ATOM 8 CD1 ILE A 1 5.581 -12.365 0.311 1.00 50.10 C ATOM 0 H1 ILE A 1 7.808 -8.652 1.700 1.00 13.04 H new ATOM 0 H2 ILE A 1 7.563 -7.288 0.719 1.00 13.04 H new ATOM 0 H3 ILE A 1 6.281 -8.360 1.017 1.00 13.04 H new ATOM 0 HA ILE A 1 8.758 -8.989 -0.512 1.00 13.03 H new ATOM 0 HB ILE A 1 7.500 -11.066 -1.043 1.00 0.04 H new ATOM 0 HG12 ILE A 1 5.908 -10.593 1.488 1.00 4.14 H new ATOM 0 HG13 ILE A 1 5.271 -10.278 -0.113 1.00 4.14 H new ATOM 0 HG21 ILE A 1 8.263 -12.239 1.044 1.00 35.45 H new ATOM 0 HG22 ILE A 1 9.465 -11.072 0.444 1.00 35.45 H new ATOM 0 HG23 ILE A 1 8.441 -10.657 1.839 1.00 35.45 H new ATOM 0 HD11 ILE A 1 4.567 -12.501 0.687 1.00 50.10 H new ATOM 0 HD12 ILE A 1 5.622 -12.662 -0.737 1.00 50.10 H new ATOM 0 HD13 ILE A 1 6.269 -12.982 0.890 1.00 50.10 H new ATOM 20 N LEU A 2 7.172 -7.201 -1.862 1.00 25.21 N ATOM 21 CA LEU A 2 6.546 -6.546 -3.016 1.00 52.22 C ATOM 22 C LEU A 2 7.620 -6.447 -4.120 1.00 22.50 C ATOM 23 O LEU A 2 8.661 -5.852 -3.848 1.00 1.02 O ATOM 24 CB LEU A 2 6.133 -5.102 -2.622 1.00 13.43 C ATOM 25 CG LEU A 2 4.865 -4.947 -1.745 1.00 32.31 C ATOM 26 CD1 LEU A 2 3.594 -5.476 -2.429 1.00 61.44 C ATOM 27 CD2 LEU A 2 5.008 -5.504 -0.320 1.00 14.41 C ATOM 0 H LEU A 2 7.760 -6.580 -1.306 1.00 25.21 H new ATOM 0 HA LEU A 2 5.671 -7.105 -3.348 1.00 52.22 H new ATOM 0 HB2 LEU A 2 6.969 -4.643 -2.093 1.00 13.43 H new ATOM 0 HB3 LEU A 2 5.983 -4.531 -3.538 1.00 13.43 H new ATOM 0 HG LEU A 2 4.752 -3.869 -1.633 1.00 32.31 H new ATOM 0 HD11 LEU A 2 2.740 -5.340 -1.765 1.00 61.44 H new ATOM 0 HD12 LEU A 2 3.425 -4.928 -3.356 1.00 61.44 H new ATOM 0 HD13 LEU A 2 3.715 -6.536 -2.652 1.00 61.44 H new ATOM 0 HD21 LEU A 2 4.076 -5.354 0.224 1.00 14.41 H new ATOM 0 HD22 LEU A 2 5.234 -6.569 -0.367 1.00 14.41 H new ATOM 0 HD23 LEU A 2 5.816 -4.984 0.195 1.00 14.41 H new ATOM 39 N PRO A 3 7.408 -6.987 -5.342 1.00 61.43 N ATOM 40 CA PRO A 3 8.367 -6.869 -6.459 1.00 42.22 C ATOM 41 C PRO A 3 8.234 -5.550 -7.257 1.00 10.45 C ATOM 42 O PRO A 3 8.937 -5.374 -8.252 1.00 30.32 O ATOM 43 CB PRO A 3 8.012 -8.062 -7.362 1.00 3.33 C ATOM 44 CG PRO A 3 6.512 -8.242 -7.172 1.00 61.42 C ATOM 45 CD PRO A 3 6.280 -7.850 -5.712 1.00 74.45 C ATOM 0 HA PRO A 3 9.393 -6.866 -6.091 1.00 42.22 H new ATOM 0 HB2 PRO A 3 8.260 -7.860 -8.404 1.00 3.33 H new ATOM 0 HB3 PRO A 3 8.560 -8.958 -7.072 1.00 3.33 H new ATOM 0 HG2 PRO A 3 5.944 -7.607 -7.852 1.00 61.42 H new ATOM 0 HG3 PRO A 3 6.205 -9.270 -7.364 1.00 61.42 H new ATOM 0 HD2 PRO A 3 5.332 -7.325 -5.595 1.00 74.45 H new ATOM 0 HD3 PRO A 3 6.237 -8.732 -5.073 1.00 74.45 H new