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+ 135:sc= 0.142 (180deg=-0.0797) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.830 -5.571 2.357 1.00 75.21 N1+ ATOM 2 CA ILE A 1 2.665 -6.146 1.290 1.00 40.12 C ATOM 3 C ILE A 1 2.941 -5.023 0.287 1.00 23.21 C ATOM 4 O ILE A 1 2.110 -4.122 0.196 1.00 52.45 O ATOM 5 CB ILE A 1 1.962 -7.372 0.641 1.00 2.21 C ATOM 6 CG1 ILE A 1 0.536 -7.073 0.101 1.00 72.34 C ATOM 7 CG2 ILE A 1 1.950 -8.571 1.612 1.00 73.13 C ATOM 8 CD1 ILE A 1 -0.057 -8.200 -0.757 1.00 21.24 C ATOM 0 H1 ILE A 1 1.051 -6.224 2.578 1.00 75.21 H new ATOM 0 H2 ILE A 1 2.409 -5.421 3.208 1.00 75.21 H new ATOM 0 H3 ILE A 1 1.439 -4.661 2.040 1.00 75.21 H new ATOM 0 HA ILE A 1 3.609 -6.524 1.681 1.00 40.12 H new ATOM 0 HB ILE A 1 2.556 -7.628 -0.236 1.00 2.21 H new ATOM 0 HG12 ILE A 1 -0.128 -6.885 0.944 1.00 72.34 H new ATOM 0 HG13 ILE A 1 0.567 -6.158 -0.491 1.00 72.34 H new ATOM 0 HG21 ILE A 1 1.454 -9.418 1.138 1.00 73.13 H new ATOM 0 HG22 ILE A 1 2.974 -8.845 1.864 1.00 73.13 H new ATOM 0 HG23 ILE A 1 1.413 -8.298 2.521 1.00 73.13 H new ATOM 0 HD11 ILE A 1 -1.053 -7.914 -1.095 1.00 21.24 H new ATOM 0 HD12 ILE A 1 0.584 -8.375 -1.621 1.00 21.24 H new ATOM 0 HD13 ILE A 1 -0.123 -9.112 -0.164 1.00 21.24 H new ATOM 20 N LEU A 2 4.069 -5.052 -0.428 1.00 31.14 N ATOM 21 CA LEU A 2 4.427 -4.073 -1.455 1.00 41.45 C ATOM 22 C LEU A 2 5.456 -4.704 -2.412 1.00 35.34 C ATOM 23 O LEU A 2 6.539 -5.046 -1.939 1.00 20.13 O ATOM 24 CB LEU A 2 4.904 -2.739 -0.820 1.00 4.52 C ATOM 25 CG LEU A 2 6.008 -2.846 0.269 1.00 13.51 C ATOM 26 CD1 LEU A 2 7.263 -2.047 -0.114 1.00 25.24 C ATOM 27 CD2 LEU A 2 5.490 -2.409 1.649 1.00 61.41 C ATOM 0 H LEU A 2 4.776 -5.777 -0.304 1.00 31.14 H new ATOM 0 HA LEU A 2 3.548 -3.809 -2.044 1.00 41.45 H new ATOM 0 HB2 LEU A 2 5.273 -2.094 -1.618 1.00 4.52 H new ATOM 0 HB3 LEU A 2 4.039 -2.241 -0.382 1.00 4.52 H new ATOM 0 HG LEU A 2 6.285 -3.898 0.332 1.00 13.51 H new ATOM 0 HD11 LEU A 2 8.012 -2.147 0.672 1.00 25.24 H new ATOM 0 HD12 LEU A 2 7.667 -2.431 -1.051 1.00 25.24 H new ATOM 0 HD13 LEU A 2 7.002 -0.996 -0.235 1.00 25.24 H new ATOM 0 HD21 LEU A 2 6.291 -2.498 2.383 1.00 61.41 H new ATOM 0 HD22 LEU A 2 5.156 -1.373 1.601 1.00 61.41 H new ATOM 0 HD23 LEU A 2 4.656 -3.046 1.943 1.00 61.41 H new ATOM 39 N PRO A 3 5.157 -4.907 -3.713 1.00 33.21 N ATOM 40 CA PRO A 3 6.165 -5.324 -4.693 1.00 12.12 C ATOM 41 C PRO A 3 6.941 -4.090 -5.197 1.00 43.21 C ATOM 42 O PRO A 3 6.350 -3.034 -5.445 1.00 43.23 O ATOM 43 CB PRO A 3 5.341 -5.954 -5.826 1.00 50.33 C ATOM 44 CG PRO A 3 4.013 -5.208 -5.798 1.00 51.12 C ATOM 45 CD PRO A 3 3.823 -4.842 -4.323 1.00 0.40 C ATOM 0 HA PRO A 3 6.904 -6.015 -4.287 1.00 12.12 H new ATOM 0 HB2 PRO A 3 5.839 -5.840 -6.789 1.00 50.33 H new ATOM 0 HB3 PRO A 3 5.199 -7.023 -5.665 1.00 50.33 H new ATOM 0 HG2 PRO A 3 4.041 -4.320 -6.429 1.00 51.12 H new ATOM 0 HG3 PRO A 3 3.197 -5.832 -6.162 1.00 51.12 H new ATOM 0 HD2 PRO A 3 3.396 -3.844 -4.221 1.00 0.40 H new ATOM 0 HD3 PRO A 3 3.137 -5.534 -3.835 1.00 0.40 H new