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+ -147:sc= -0.986 (180deg=-2.82!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.972 -1.958 -3.413 1.00 65.35 N1+ ATOM 2 CA ILE A 1 -0.509 -2.614 -4.647 1.00 51.50 C ATOM 3 C ILE A 1 0.988 -2.289 -4.755 1.00 12.43 C ATOM 4 O ILE A 1 1.384 -1.247 -4.238 1.00 44.53 O ATOM 5 CB ILE A 1 -1.338 -2.120 -5.875 1.00 60.21 C ATOM 6 CG1 ILE A 1 -2.852 -2.448 -5.759 1.00 13.11 C ATOM 7 CG2 ILE A 1 -0.819 -2.686 -7.216 1.00 52.12 C ATOM 8 CD1 ILE A 1 -3.686 -1.507 -4.873 1.00 34.41 C ATOM 0 H1 ILE A 1 -1.725 -2.528 -2.978 1.00 65.35 H new ATOM 0 H2 ILE A 1 -0.177 -1.869 -2.748 1.00 65.35 H new ATOM 0 H3 ILE A 1 -1.341 -1.013 -3.640 1.00 65.35 H new ATOM 0 HA ILE A 1 -0.653 -3.694 -4.627 1.00 51.50 H new ATOM 0 HB ILE A 1 -1.207 -1.038 -5.867 1.00 60.21 H new ATOM 0 HG12 ILE A 1 -3.281 -2.444 -6.761 1.00 13.11 H new ATOM 0 HG13 ILE A 1 -2.954 -3.462 -5.372 1.00 13.11 H new ATOM 0 HG21 ILE A 1 -1.434 -2.308 -8.033 1.00 52.12 H new ATOM 0 HG22 ILE A 1 0.215 -2.375 -7.366 1.00 52.12 H new ATOM 0 HG23 ILE A 1 -0.871 -3.775 -7.196 1.00 52.12 H new ATOM 0 HD11 ILE A 1 -4.725 -1.836 -4.870 1.00 34.41 H new ATOM 0 HD12 ILE A 1 -3.296 -1.525 -3.855 1.00 34.41 H new ATOM 0 HD13 ILE A 1 -3.628 -0.492 -5.265 1.00 34.41 H new ATOM 20 N LEU A 2 1.806 -3.147 -5.378 1.00 65.00 N ATOM 21 CA LEU A 2 3.237 -2.924 -5.596 1.00 71.14 C ATOM 22 C LEU A 2 3.634 -3.629 -6.909 1.00 64.34 C ATOM 23 O LEU A 2 3.456 -4.850 -6.978 1.00 2.12 O ATOM 24 CB LEU A 2 4.033 -3.417 -4.363 1.00 31.41 C ATOM 25 CG LEU A 2 5.553 -3.140 -4.398 1.00 10.11 C ATOM 26 CD1 LEU A 2 5.874 -1.660 -4.126 1.00 25.33 C ATOM 27 CD2 LEU A 2 6.286 -4.035 -3.387 1.00 24.21 C ATOM 0 H LEU A 2 1.480 -4.038 -5.753 1.00 65.00 H new ATOM 0 HA LEU A 2 3.472 -1.865 -5.703 1.00 71.14 H new ATOM 0 HB2 LEU A 2 3.616 -2.948 -3.472 1.00 31.41 H new ATOM 0 HB3 LEU A 2 3.879 -4.491 -4.259 1.00 31.41 H new ATOM 0 HG LEU A 2 5.902 -3.375 -5.404 1.00 10.11 H new ATOM 0 HD11 LEU A 2 6.953 -1.510 -4.160 1.00 25.33 H new ATOM 0 HD12 LEU A 2 5.397 -1.039 -4.884 1.00 25.33 H new ATOM 0 HD13 LEU A 2 5.500 -1.382 -3.141 1.00 25.33 H new ATOM 0 HD21 LEU A 2 7.355 -3.827 -3.425 1.00 24.21 H new ATOM 0 HD22 LEU A 2 5.912 -3.832 -2.383 1.00 24.21 H new ATOM 0 HD23 LEU A 2 6.111 -5.082 -3.634 1.00 24.21 H new ATOM 39 N PRO A 3 4.161 -2.927 -7.941 1.00 60.15 N ATOM 40 CA PRO A 3 4.557 -3.565 -9.206 1.00 2.41 C ATOM 41 C PRO A 3 5.868 -4.363 -9.070 1.00 32.34 C ATOM 42 O PRO A 3 5.921 -5.505 -9.528 1.00 51.43 O ATOM 43 CB PRO A 3 4.707 -2.404 -10.202 1.00 44.50 C ATOM 44 CG PRO A 3 5.022 -1.183 -9.348 1.00 22.53 C ATOM 45 CD PRO A 3 4.367 -1.475 -7.994 1.00 33.11 C ATOM 0 HA PRO A 3 3.817 -4.296 -9.533 1.00 2.41 H new ATOM 0 HB2 PRO A 3 5.505 -2.600 -10.918 1.00 44.50 H new ATOM 0 HB3 PRO A 3 3.792 -2.257 -10.776 1.00 44.50 H new ATOM 0 HG2 PRO A 3 6.097 -1.039 -9.245 1.00 22.53 H new ATOM 0 HG3 PRO A 3 4.620 -0.273 -9.794 1.00 22.53 H new ATOM 0 HD2 PRO A 3 5.004 -1.142 -7.174 1.00 33.11 H new ATOM 0 HD3 PRO A 3 3.420 -0.944 -7.898 1.00 33.11 H new