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+ 144:sc= 0.164 (180deg=-0.0439) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 6.446 -2.991 6.493 1.00 21.01 N1+ ATOM 2 CA ILE A 1 6.340 -2.323 5.182 1.00 2.20 C ATOM 3 C ILE A 1 7.060 -3.221 4.166 1.00 61.22 C ATOM 4 O ILE A 1 7.926 -3.984 4.585 1.00 74.34 O ATOM 5 CB ILE A 1 6.915 -0.875 5.261 1.00 41.42 C ATOM 6 CG1 ILE A 1 6.702 -0.077 3.952 1.00 43.23 C ATOM 7 CG2 ILE A 1 8.395 -0.827 5.711 1.00 34.23 C ATOM 8 CD1 ILE A 1 6.911 1.438 4.103 1.00 5.14 C ATOM 0 H1 ILE A 1 6.558 -2.275 7.239 1.00 21.01 H new ATOM 0 H2 ILE A 1 5.584 -3.545 6.671 1.00 21.01 H new ATOM 0 H3 ILE A 1 7.271 -3.625 6.494 1.00 21.01 H new ATOM 0 HA ILE A 1 5.304 -2.198 4.866 1.00 2.20 H new ATOM 0 HB ILE A 1 6.335 -0.383 6.042 1.00 41.42 H new ATOM 0 HG12 ILE A 1 7.387 -0.454 3.193 1.00 43.23 H new ATOM 0 HG13 ILE A 1 5.691 -0.259 3.588 1.00 43.23 H new ATOM 0 HG21 ILE A 1 8.732 0.209 5.745 1.00 34.23 H new ATOM 0 HG22 ILE A 1 8.489 -1.271 6.702 1.00 34.23 H new ATOM 0 HG23 ILE A 1 9.009 -1.385 5.004 1.00 34.23 H new ATOM 0 HD11 ILE A 1 6.744 1.926 3.143 1.00 5.14 H new ATOM 0 HD12 ILE A 1 6.208 1.831 4.837 1.00 5.14 H new ATOM 0 HD13 ILE A 1 7.930 1.633 4.436 1.00 5.14 H new ATOM 20 N LEU A 2 6.718 -3.153 2.874 1.00 63.23 N ATOM 21 CA LEU A 2 7.393 -3.861 1.787 1.00 12.51 C ATOM 22 C LEU A 2 7.256 -2.987 0.526 1.00 20.02 C ATOM 23 O LEU A 2 6.137 -2.537 0.265 1.00 12.13 O ATOM 24 CB LEU A 2 6.797 -5.281 1.630 1.00 4.45 C ATOM 25 CG LEU A 2 7.552 -6.210 0.652 1.00 44.32 C ATOM 26 CD1 LEU A 2 8.860 -6.744 1.259 1.00 23.20 C ATOM 27 CD2 LEU A 2 6.660 -7.381 0.215 1.00 11.10 C ATOM 0 H LEU A 2 5.937 -2.583 2.549 1.00 63.23 H new ATOM 0 HA LEU A 2 8.454 -4.013 1.987 1.00 12.51 H new ATOM 0 HB2 LEU A 2 6.771 -5.757 2.610 1.00 4.45 H new ATOM 0 HB3 LEU A 2 5.764 -5.189 1.293 1.00 4.45 H new ATOM 0 HG LEU A 2 7.809 -5.611 -0.222 1.00 44.32 H new ATOM 0 HD11 LEU A 2 9.358 -7.392 0.538 1.00 23.20 H new ATOM 0 HD12 LEU A 2 9.514 -5.908 1.507 1.00 23.20 H new ATOM 0 HD13 LEU A 2 8.637 -7.311 2.163 1.00 23.20 H new ATOM 0 HD21 LEU A 2 7.212 -8.022 -0.473 1.00 11.10 H new ATOM 0 HD22 LEU A 2 6.363 -7.959 1.090 1.00 11.10 H new ATOM 0 HD23 LEU A 2 5.771 -6.995 -0.283 1.00 11.10 H new ATOM 39 N PRO A 3 8.332 -2.710 -0.245 1.00 20.41 N ATOM 40 CA PRO A 3 8.236 -1.875 -1.451 1.00 71.42 C ATOM 41 C PRO A 3 7.672 -2.638 -2.667 1.00 61.44 C ATOM 42 O PRO A 3 6.873 -2.071 -3.411 1.00 62.40 O ATOM 43 CB PRO A 3 9.682 -1.422 -1.713 1.00 5.11 C ATOM 44 CG PRO A 3 10.554 -2.523 -1.124 1.00 52.34 C ATOM 45 CD PRO A 3 9.724 -3.081 0.035 1.00 10.34 C ATOM 0 HA PRO A 3 7.545 -1.045 -1.302 1.00 71.42 H new ATOM 0 HB2 PRO A 3 9.870 -1.298 -2.780 1.00 5.11 H new ATOM 0 HB3 PRO A 3 9.886 -0.461 -1.240 1.00 5.11 H new ATOM 0 HG2 PRO A 3 10.775 -3.294 -1.862 1.00 52.34 H new ATOM 0 HG3 PRO A 3 11.510 -2.131 -0.777 1.00 52.34 H new ATOM 0 HD2 PRO A 3 9.832 -4.163 0.106 1.00 10.34 H new ATOM 0 HD3 PRO A 3 10.054 -2.665 0.987 1.00 10.34 H new