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+ -158:sc= -0.48 (180deg=-1.06) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 8.701 -6.175 6.126 1.00 50.22 N1+ ATOM 2 CA ILE A 1 8.870 -6.906 4.861 1.00 72.44 C ATOM 3 C ILE A 1 8.454 -5.922 3.764 1.00 64.42 C ATOM 4 O ILE A 1 7.523 -5.159 4.011 1.00 64.02 O ATOM 5 CB ILE A 1 8.003 -8.202 4.852 1.00 12.22 C ATOM 6 CG1 ILE A 1 8.292 -9.136 6.058 1.00 61.32 C ATOM 7 CG2 ILE A 1 8.162 -9.002 3.539 1.00 13.24 C ATOM 8 CD1 ILE A 1 7.460 -8.854 7.322 1.00 23.32 C ATOM 0 H1 ILE A 1 9.292 -6.612 6.861 1.00 50.22 H new ATOM 0 H2 ILE A 1 8.988 -5.184 5.995 1.00 50.22 H new ATOM 0 H3 ILE A 1 7.703 -6.211 6.417 1.00 50.22 H new ATOM 0 HA ILE A 1 9.896 -7.242 4.711 1.00 72.44 H new ATOM 0 HB ILE A 1 6.974 -7.851 4.933 1.00 12.22 H new ATOM 0 HG12 ILE A 1 8.115 -10.166 5.749 1.00 61.32 H new ATOM 0 HG13 ILE A 1 9.349 -9.056 6.313 1.00 61.32 H new ATOM 0 HG21 ILE A 1 7.539 -9.896 3.580 1.00 13.24 H new ATOM 0 HG22 ILE A 1 7.854 -8.383 2.696 1.00 13.24 H new ATOM 0 HG23 ILE A 1 9.205 -9.292 3.414 1.00 13.24 H new ATOM 0 HD11 ILE A 1 7.737 -9.560 8.105 1.00 23.32 H new ATOM 0 HD12 ILE A 1 7.653 -7.837 7.665 1.00 23.32 H new ATOM 0 HD13 ILE A 1 6.400 -8.965 7.092 1.00 23.32 H new ATOM 20 N LEU A 2 9.126 -5.908 2.607 1.00 21.51 N ATOM 21 CA LEU A 2 8.829 -5.015 1.488 1.00 61.51 C ATOM 22 C LEU A 2 8.721 -5.862 0.208 1.00 23.25 C ATOM 23 O LEU A 2 9.762 -6.208 -0.347 1.00 45.00 O ATOM 24 CB LEU A 2 9.922 -3.923 1.358 1.00 11.13 C ATOM 25 CG LEU A 2 10.004 -2.922 2.534 1.00 64.42 C ATOM 26 CD1 LEU A 2 11.079 -3.320 3.562 1.00 32.22 C ATOM 27 CD2 LEU A 2 10.276 -1.497 2.024 1.00 12.34 C ATOM 0 H LEU A 2 9.910 -6.534 2.421 1.00 21.51 H new ATOM 0 HA LEU A 2 7.884 -4.499 1.658 1.00 61.51 H new ATOM 0 HB2 LEU A 2 10.890 -4.413 1.252 1.00 11.13 H new ATOM 0 HB3 LEU A 2 9.745 -3.364 0.439 1.00 11.13 H new ATOM 0 HG LEU A 2 9.036 -2.947 3.034 1.00 64.42 H new ATOM 0 HD11 LEU A 2 11.100 -2.588 4.369 1.00 32.22 H new ATOM 0 HD12 LEU A 2 10.846 -4.303 3.970 1.00 32.22 H new ATOM 0 HD13 LEU A 2 12.054 -3.351 3.075 1.00 32.22 H new ATOM 0 HD21 LEU A 2 10.329 -0.812 2.870 1.00 12.34 H new ATOM 0 HD22 LEU A 2 11.222 -1.479 1.482 1.00 12.34 H new ATOM 0 HD23 LEU A 2 9.470 -1.189 1.358 1.00 12.34 H new ATOM 39 N PRO A 3 7.515 -6.206 -0.298 1.00 74.54 N ATOM 40 CA PRO A 3 7.346 -6.940 -1.568 1.00 10.15 C ATOM 41 C PRO A 3 7.492 -6.009 -2.800 1.00 4.45 C ATOM 42 O PRO A 3 6.669 -6.035 -3.718 1.00 1.44 O ATOM 43 CB PRO A 3 5.938 -7.553 -1.443 1.00 14.02 C ATOM 44 CG PRO A 3 5.166 -6.548 -0.602 1.00 45.32 C ATOM 45 CD PRO A 3 6.219 -5.983 0.354 1.00 0.11 C ATOM 0 HA PRO A 3 8.112 -7.699 -1.728 1.00 10.15 H new ATOM 0 HB2 PRO A 3 5.476 -7.692 -2.420 1.00 14.02 H new ATOM 0 HB3 PRO A 3 5.971 -8.531 -0.964 1.00 14.02 H new ATOM 0 HG2 PRO A 3 4.726 -5.765 -1.219 1.00 45.32 H new ATOM 0 HG3 PRO A 3 4.349 -7.024 -0.060 1.00 45.32 H new ATOM 0 HD2 PRO A 3 6.051 -4.922 0.537 1.00 0.11 H new ATOM 0 HD3 PRO A 3 6.177 -6.484 1.321 1.00 0.11 H new