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+ 150:sc= 0.0569 (180deg=-0.0579) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.794 2.379 -10.124 1.00 41.34 N1+ ATOM 2 CA ILE A 1 5.229 1.841 -8.826 1.00 1.33 C ATOM 3 C ILE A 1 4.795 0.371 -8.790 1.00 13.22 C ATOM 4 O ILE A 1 3.664 0.100 -9.188 1.00 43.32 O ATOM 5 CB ILE A 1 4.641 2.685 -7.651 1.00 11.11 C ATOM 6 CG1 ILE A 1 5.081 2.152 -6.265 1.00 20.31 C ATOM 7 CG2 ILE A 1 3.103 2.863 -7.716 1.00 74.14 C ATOM 8 CD1 ILE A 1 4.779 3.104 -5.097 1.00 54.01 C ATOM 0 H1 ILE A 1 4.589 3.394 -10.028 1.00 41.34 H new ATOM 0 H2 ILE A 1 5.549 2.243 -10.827 1.00 41.34 H new ATOM 0 H3 ILE A 1 3.936 1.881 -10.436 1.00 41.34 H new ATOM 0 HA ILE A 1 6.311 1.901 -8.705 1.00 1.33 H new ATOM 0 HB ILE A 1 5.069 3.679 -7.781 1.00 11.11 H new ATOM 0 HG12 ILE A 1 4.584 1.200 -6.080 1.00 20.31 H new ATOM 0 HG13 ILE A 1 6.152 1.953 -6.289 1.00 20.31 H new ATOM 0 HG21 ILE A 1 2.770 3.460 -6.867 1.00 74.14 H new ATOM 0 HG22 ILE A 1 2.834 3.369 -8.643 1.00 74.14 H new ATOM 0 HG23 ILE A 1 2.622 1.885 -7.684 1.00 74.14 H new ATOM 0 HD11 ILE A 1 5.119 2.654 -4.164 1.00 54.01 H new ATOM 0 HD12 ILE A 1 5.298 4.049 -5.255 1.00 54.01 H new ATOM 0 HD13 ILE A 1 3.705 3.284 -5.043 1.00 54.01 H new ATOM 20 N LEU A 2 5.672 -0.546 -8.366 1.00 65.31 N ATOM 21 CA LEU A 2 5.412 -1.969 -8.127 1.00 32.13 C ATOM 22 C LEU A 2 6.666 -2.522 -7.420 1.00 74.12 C ATOM 23 O LEU A 2 7.618 -2.862 -8.116 1.00 41.21 O ATOM 24 CB LEU A 2 5.062 -2.710 -9.449 1.00 11.25 C ATOM 25 CG LEU A 2 4.837 -4.239 -9.359 1.00 31.31 C ATOM 26 CD1 LEU A 2 3.885 -4.652 -8.222 1.00 62.03 C ATOM 27 CD2 LEU A 2 4.313 -4.765 -10.705 1.00 24.44 C ATOM 0 H LEU A 2 6.642 -0.298 -8.169 1.00 65.31 H new ATOM 0 HA LEU A 2 4.538 -2.124 -7.494 1.00 32.13 H new ATOM 0 HB2 LEU A 2 4.160 -2.259 -9.862 1.00 11.25 H new ATOM 0 HB3 LEU A 2 5.865 -2.527 -10.163 1.00 11.25 H new ATOM 0 HG LEU A 2 5.803 -4.687 -9.127 1.00 31.31 H new ATOM 0 HD11 LEU A 2 3.773 -5.736 -8.217 1.00 62.03 H new ATOM 0 HD12 LEU A 2 4.296 -4.326 -7.267 1.00 62.03 H new ATOM 0 HD13 LEU A 2 2.911 -4.187 -8.376 1.00 62.03 H new ATOM 0 HD21 LEU A 2 4.156 -5.842 -10.639 1.00 24.44 H new ATOM 0 HD22 LEU A 2 3.370 -4.274 -10.945 1.00 24.44 H new ATOM 0 HD23 LEU A 2 5.042 -4.552 -11.487 1.00 24.44 H new ATOM 39 N PRO A 3 6.733 -2.543 -6.070 1.00 22.55 N ATOM 40 CA PRO A 3 7.961 -2.919 -5.353 1.00 44.31 C ATOM 41 C PRO A 3 8.176 -4.441 -5.261 1.00 24.05 C ATOM 42 O PRO A 3 9.314 -4.908 -5.280 1.00 53.31 O ATOM 43 CB PRO A 3 7.775 -2.323 -3.950 1.00 35.01 C ATOM 44 CG PRO A 3 6.267 -2.283 -3.736 1.00 22.22 C ATOM 45 CD PRO A 3 5.693 -2.084 -5.141 1.00 4.33 C ATOM 0 HA PRO A 3 8.841 -2.547 -5.877 1.00 44.31 H new ATOM 0 HB2 PRO A 3 8.265 -2.935 -3.193 1.00 35.01 H new ATOM 0 HB3 PRO A 3 8.210 -1.326 -3.884 1.00 35.01 H new ATOM 0 HG2 PRO A 3 5.904 -3.207 -3.285 1.00 22.22 H new ATOM 0 HG3 PRO A 3 5.981 -1.469 -3.070 1.00 22.22 H new ATOM 0 HD2 PRO A 3 4.773 -2.655 -5.272 1.00 4.33 H new ATOM 0 HD3 PRO A 3 5.446 -1.037 -5.317 1.00 4.33 H new