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+ 152:sc= 0.147 (180deg=-0.0668) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 8.086 -8.179 4.393 1.00 44.41 N1+ ATOM 2 CA ILE A 1 7.724 -6.828 3.929 1.00 74.11 C ATOM 3 C ILE A 1 8.174 -6.731 2.467 1.00 31.13 C ATOM 4 O ILE A 1 9.160 -7.379 2.125 1.00 52.44 O ATOM 5 CB ILE A 1 8.361 -5.744 4.854 1.00 33.22 C ATOM 6 CG1 ILE A 1 8.034 -4.287 4.448 1.00 53.23 C ATOM 7 CG2 ILE A 1 9.890 -5.900 5.025 1.00 11.12 C ATOM 8 CD1 ILE A 1 6.540 -3.934 4.481 1.00 1.23 C ATOM 0 H1 ILE A 1 8.253 -8.160 5.419 1.00 44.41 H new ATOM 0 H2 ILE A 1 7.311 -8.839 4.180 1.00 44.41 H new ATOM 0 H3 ILE A 1 8.950 -8.493 3.907 1.00 44.41 H new ATOM 0 HA ILE A 1 6.650 -6.648 3.982 1.00 74.11 H new ATOM 0 HB ILE A 1 7.884 -5.933 5.816 1.00 33.22 H new ATOM 0 HG12 ILE A 1 8.569 -3.610 5.114 1.00 53.23 H new ATOM 0 HG13 ILE A 1 8.413 -4.110 3.442 1.00 53.23 H new ATOM 0 HG21 ILE A 1 10.265 -5.113 5.680 1.00 11.12 H new ATOM 0 HG22 ILE A 1 10.110 -6.873 5.464 1.00 11.12 H new ATOM 0 HG23 ILE A 1 10.375 -5.824 4.052 1.00 11.12 H new ATOM 0 HD11 ILE A 1 6.405 -2.894 4.182 1.00 1.23 H new ATOM 0 HD12 ILE A 1 5.998 -4.583 3.793 1.00 1.23 H new ATOM 0 HD13 ILE A 1 6.155 -4.074 5.491 1.00 1.23 H new ATOM 20 N LEU A 2 7.465 -5.974 1.624 1.00 25.11 N ATOM 21 CA LEU A 2 7.802 -5.709 0.228 1.00 11.13 C ATOM 22 C LEU A 2 7.118 -4.380 -0.142 1.00 2.44 C ATOM 23 O LEU A 2 5.904 -4.406 -0.327 1.00 62.33 O ATOM 24 CB LEU A 2 7.387 -6.919 -0.652 1.00 23.43 C ATOM 25 CG LEU A 2 7.587 -6.750 -2.175 1.00 42.32 C ATOM 26 CD1 LEU A 2 9.053 -6.494 -2.559 1.00 13.42 C ATOM 27 CD2 LEU A 2 7.037 -7.967 -2.935 1.00 21.33 C ATOM 0 H LEU A 2 6.603 -5.510 1.912 1.00 25.11 H new ATOM 0 HA LEU A 2 8.873 -5.598 0.059 1.00 11.13 H new ATOM 0 HB2 LEU A 2 7.954 -7.791 -0.326 1.00 23.43 H new ATOM 0 HB3 LEU A 2 6.335 -7.134 -0.466 1.00 23.43 H new ATOM 0 HG LEU A 2 7.024 -5.863 -2.466 1.00 42.32 H new ATOM 0 HD11 LEU A 2 9.132 -6.384 -3.641 1.00 13.42 H new ATOM 0 HD12 LEU A 2 9.402 -5.582 -2.075 1.00 13.42 H new ATOM 0 HD13 LEU A 2 9.666 -7.335 -2.235 1.00 13.42 H new ATOM 0 HD21 LEU A 2 7.188 -7.826 -4.005 1.00 21.33 H new ATOM 0 HD22 LEU A 2 7.560 -8.866 -2.609 1.00 21.33 H new ATOM 0 HD23 LEU A 2 5.972 -8.073 -2.730 1.00 21.33 H new ATOM 39 N PRO A 3 7.825 -3.227 -0.175 1.00 40.43 N ATOM 40 CA PRO A 3 7.208 -1.934 -0.512 1.00 41.03 C ATOM 41 C PRO A 3 7.090 -1.723 -2.034 1.00 61.33 C ATOM 42 O PRO A 3 6.091 -1.196 -2.518 1.00 13.31 O ATOM 43 CB PRO A 3 8.164 -0.895 0.098 1.00 30.13 C ATOM 44 CG PRO A 3 9.534 -1.565 0.084 1.00 62.15 C ATOM 45 CD PRO A 3 9.224 -3.058 0.235 1.00 43.35 C ATOM 0 HA PRO A 3 6.190 -1.864 -0.130 1.00 41.03 H new ATOM 0 HB2 PRO A 3 8.169 0.027 -0.484 1.00 30.13 H new ATOM 0 HB3 PRO A 3 7.864 -0.630 1.112 1.00 30.13 H new ATOM 0 HG2 PRO A 3 10.068 -1.361 -0.844 1.00 62.15 H new ATOM 0 HG3 PRO A 3 10.162 -1.204 0.899 1.00 62.15 H new ATOM 0 HD2 PRO A 3 9.888 -3.659 -0.387 1.00 43.35 H new ATOM 0 HD3 PRO A 3 9.370 -3.384 1.265 1.00 43.35 H new