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+ -166:sc= -0.0405 (180deg=-0.375) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 7.326 1.395 1.049 1.00 72.13 N1+ ATOM 2 CA ILE A 1 6.945 0.012 1.388 1.00 12.11 C ATOM 3 C ILE A 1 6.723 -0.704 0.047 1.00 64.02 C ATOM 4 O ILE A 1 6.222 -0.049 -0.863 1.00 54.11 O ATOM 5 CB ILE A 1 5.680 0.015 2.297 1.00 73.43 C ATOM 6 CG1 ILE A 1 5.805 0.946 3.530 1.00 4.03 C ATOM 7 CG2 ILE A 1 5.240 -1.393 2.742 1.00 25.51 C ATOM 8 CD1 ILE A 1 6.931 0.579 4.511 1.00 75.04 C ATOM 0 H1 ILE A 1 7.717 1.864 1.891 1.00 72.13 H new ATOM 0 H2 ILE A 1 8.043 1.383 0.295 1.00 72.13 H new ATOM 0 H3 ILE A 1 6.488 1.916 0.721 1.00 72.13 H new ATOM 0 HA ILE A 1 7.713 -0.510 1.959 1.00 12.11 H new ATOM 0 HB ILE A 1 4.899 0.420 1.653 1.00 73.43 H new ATOM 0 HG12 ILE A 1 5.966 1.966 3.181 1.00 4.03 H new ATOM 0 HG13 ILE A 1 4.858 0.939 4.069 1.00 4.03 H new ATOM 0 HG21 ILE A 1 4.354 -1.315 3.372 1.00 25.51 H new ATOM 0 HG22 ILE A 1 5.009 -1.997 1.864 1.00 25.51 H new ATOM 0 HG23 ILE A 1 6.045 -1.865 3.305 1.00 25.51 H new ATOM 0 HD11 ILE A 1 6.938 1.288 5.339 1.00 75.04 H new ATOM 0 HD12 ILE A 1 6.765 -0.427 4.896 1.00 75.04 H new ATOM 0 HD13 ILE A 1 7.890 0.616 3.994 1.00 75.04 H new ATOM 20 N LEU A 2 7.135 -1.971 -0.113 1.00 31.24 N ATOM 21 CA LEU A 2 7.120 -2.681 -1.399 1.00 44.41 C ATOM 22 C LEU A 2 6.875 -4.201 -1.253 1.00 34.02 C ATOM 23 O LEU A 2 7.824 -4.981 -1.373 1.00 2.42 O ATOM 24 CB LEU A 2 8.340 -2.292 -2.280 1.00 14.24 C ATOM 25 CG LEU A 2 9.755 -2.485 -1.673 1.00 25.43 C ATOM 26 CD1 LEU A 2 10.767 -2.847 -2.772 1.00 13.21 C ATOM 27 CD2 LEU A 2 10.254 -1.248 -0.903 1.00 3.42 C ATOM 0 H LEU A 2 7.492 -2.537 0.657 1.00 31.24 H new ATOM 0 HA LEU A 2 6.246 -2.339 -1.952 1.00 44.41 H new ATOM 0 HB2 LEU A 2 8.288 -2.872 -3.201 1.00 14.24 H new ATOM 0 HB3 LEU A 2 8.233 -1.243 -2.557 1.00 14.24 H new ATOM 0 HG LEU A 2 9.672 -3.303 -0.957 1.00 25.43 H new ATOM 0 HD11 LEU A 2 11.754 -2.979 -2.329 1.00 13.21 H new ATOM 0 HD12 LEU A 2 10.461 -3.774 -3.258 1.00 13.21 H new ATOM 0 HD13 LEU A 2 10.805 -2.046 -3.510 1.00 13.21 H new ATOM 0 HD21 LEU A 2 11.248 -1.445 -0.503 1.00 3.42 H new ATOM 0 HD22 LEU A 2 10.297 -0.393 -1.577 1.00 3.42 H new ATOM 0 HD23 LEU A 2 9.570 -1.029 -0.083 1.00 3.42 H new ATOM 39 N PRO A 3 5.626 -4.664 -1.003 1.00 3.51 N ATOM 40 CA PRO A 3 5.307 -6.100 -0.982 1.00 44.45 C ATOM 41 C PRO A 3 5.317 -6.662 -2.416 1.00 15.34 C ATOM 42 O PRO A 3 6.036 -7.624 -2.704 1.00 64.15 O ATOM 43 CB PRO A 3 3.922 -6.187 -0.323 1.00 23.14 C ATOM 44 CG PRO A 3 3.265 -4.839 -0.593 1.00 41.33 C ATOM 45 CD PRO A 3 4.432 -3.855 -0.734 1.00 14.13 C ATOM 0 HA PRO A 3 6.034 -6.694 -0.429 1.00 44.45 H new ATOM 0 HB2 PRO A 3 3.335 -7.003 -0.746 1.00 23.14 H new ATOM 0 HB3 PRO A 3 4.006 -6.377 0.747 1.00 23.14 H new ATOM 0 HG2 PRO A 3 2.661 -4.868 -1.500 1.00 41.33 H new ATOM 0 HG3 PRO A 3 2.602 -4.552 0.223 1.00 41.33 H new ATOM 0 HD2 PRO A 3 4.250 -3.150 -1.545 1.00 14.13 H new ATOM 0 HD3 PRO A 3 4.557 -3.268 0.176 1.00 14.13 H new