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+ -110:sc= 0.0926 (180deg=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.863 -2.024 1.969 1.00 13.05 N1+ ATOM 2 CA ILE A 1 2.674 -2.135 0.511 1.00 42.55 C ATOM 3 C ILE A 1 3.881 -2.888 -0.060 1.00 54.01 C ATOM 4 O ILE A 1 4.936 -2.836 0.568 1.00 63.12 O ATOM 5 CB ILE A 1 2.503 -0.727 -0.128 1.00 12.01 C ATOM 6 CG1 ILE A 1 3.689 0.241 0.138 1.00 44.53 C ATOM 7 CG2 ILE A 1 1.161 -0.093 0.293 1.00 74.11 C ATOM 8 CD1 ILE A 1 3.646 1.526 -0.701 1.00 54.05 C ATOM 0 H1 ILE A 1 2.174 -2.632 2.456 1.00 13.05 H new ATOM 0 H2 ILE A 1 3.827 -2.325 2.218 1.00 13.05 H new ATOM 0 H3 ILE A 1 2.722 -1.037 2.263 1.00 13.05 H new ATOM 0 HA ILE A 1 1.764 -2.688 0.279 1.00 42.55 H new ATOM 0 HB ILE A 1 2.499 -0.889 -1.206 1.00 12.01 H new ATOM 0 HG12 ILE A 1 3.696 0.509 1.194 1.00 44.53 H new ATOM 0 HG13 ILE A 1 4.624 -0.282 -0.064 1.00 44.53 H new ATOM 0 HG21 ILE A 1 1.064 0.891 -0.166 1.00 74.11 H new ATOM 0 HG22 ILE A 1 0.339 -0.729 -0.035 1.00 74.11 H new ATOM 0 HG23 ILE A 1 1.131 0.008 1.378 1.00 74.11 H new ATOM 0 HD11 ILE A 1 4.507 2.149 -0.457 1.00 54.05 H new ATOM 0 HD12 ILE A 1 3.671 1.270 -1.760 1.00 54.05 H new ATOM 0 HD13 ILE A 1 2.729 2.073 -0.482 1.00 54.05 H new ATOM 20 N LEU A 2 3.752 -3.570 -1.205 1.00 21.44 N ATOM 21 CA LEU A 2 4.848 -4.248 -1.899 1.00 70.42 C ATOM 22 C LEU A 2 4.452 -4.337 -3.384 1.00 34.23 C ATOM 23 O LEU A 2 3.542 -5.108 -3.684 1.00 72.50 O ATOM 24 CB LEU A 2 5.133 -5.622 -1.232 1.00 44.34 C ATOM 25 CG LEU A 2 6.479 -6.294 -1.603 1.00 4.44 C ATOM 26 CD1 LEU A 2 6.848 -7.355 -0.553 1.00 22.42 C ATOM 27 CD2 LEU A 2 6.481 -6.937 -3.002 1.00 4.14 C ATOM 0 H LEU A 2 2.857 -3.667 -1.685 1.00 21.44 H new ATOM 0 HA LEU A 2 5.788 -3.701 -1.829 1.00 70.42 H new ATOM 0 HB2 LEU A 2 5.102 -5.491 -0.150 1.00 44.34 H new ATOM 0 HB3 LEU A 2 4.325 -6.305 -1.494 1.00 44.34 H new ATOM 0 HG LEU A 2 7.222 -5.496 -1.619 1.00 4.44 H new ATOM 0 HD11 LEU A 2 7.796 -7.821 -0.824 1.00 22.42 H new ATOM 0 HD12 LEU A 2 6.942 -6.882 0.425 1.00 22.42 H new ATOM 0 HD13 LEU A 2 6.068 -8.115 -0.514 1.00 22.42 H new ATOM 0 HD21 LEU A 2 7.455 -7.388 -3.194 1.00 4.14 H new ATOM 0 HD22 LEU A 2 5.709 -7.705 -3.050 1.00 4.14 H new ATOM 0 HD23 LEU A 2 6.280 -6.174 -3.754 1.00 4.14 H new ATOM 39 N PRO A 3 5.060 -3.564 -4.312 1.00 25.24 N ATOM 40 CA PRO A 3 4.752 -3.668 -5.745 1.00 32.40 C ATOM 41 C PRO A 3 5.514 -4.840 -6.396 1.00 31.41 C ATOM 42 O PRO A 3 6.730 -4.981 -6.200 1.00 72.44 O ATOM 43 CB PRO A 3 5.227 -2.328 -6.329 1.00 12.33 C ATOM 44 CG PRO A 3 6.357 -1.876 -5.412 1.00 61.50 C ATOM 45 CD PRO A 3 5.993 -2.464 -4.046 1.00 13.42 C ATOM 0 HA PRO A 3 3.694 -3.859 -5.926 1.00 32.40 H new ATOM 0 HB2 PRO A 3 5.575 -2.446 -7.355 1.00 12.33 H new ATOM 0 HB3 PRO A 3 4.418 -1.597 -6.349 1.00 12.33 H new ATOM 0 HG2 PRO A 3 7.322 -2.244 -5.759 1.00 61.50 H new ATOM 0 HG3 PRO A 3 6.426 -0.789 -5.372 1.00 61.50 H new ATOM 0 HD2 PRO A 3 6.882 -2.824 -3.527 1.00 13.42 H new ATOM 0 HD3 PRO A 3 5.534 -1.710 -3.407 1.00 13.42 H new