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+ -113:sc= 0.216 (180deg=-0.119) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.996 1.837 1.112 1.00 41.43 N1+ ATOM 2 CA ILE A 1 1.329 0.491 0.616 1.00 55.41 C ATOM 3 C ILE A 1 2.676 0.584 -0.111 1.00 5.30 C ATOM 4 O ILE A 1 3.089 1.700 -0.416 1.00 53.53 O ATOM 5 CB ILE A 1 0.198 -0.061 -0.297 1.00 34.24 C ATOM 6 CG1 ILE A 1 -0.107 0.825 -1.535 1.00 73.03 C ATOM 7 CG2 ILE A 1 -1.082 -0.342 0.516 1.00 32.41 C ATOM 8 CD1 ILE A 1 -0.947 0.116 -2.608 1.00 52.01 C ATOM 0 H1 ILE A 1 1.022 1.840 2.152 1.00 41.43 H new ATOM 0 H2 ILE A 1 1.687 2.523 0.747 1.00 41.43 H new ATOM 0 H3 ILE A 1 0.043 2.100 0.789 1.00 41.43 H new ATOM 0 HA ILE A 1 1.415 -0.215 1.442 1.00 55.41 H new ATOM 0 HB ILE A 1 0.576 -1.001 -0.698 1.00 34.24 H new ATOM 0 HG12 ILE A 1 -0.633 1.722 -1.208 1.00 73.03 H new ATOM 0 HG13 ILE A 1 0.834 1.151 -1.979 1.00 73.03 H new ATOM 0 HG21 ILE A 1 -1.857 -0.727 -0.147 1.00 32.41 H new ATOM 0 HG22 ILE A 1 -0.867 -1.079 1.290 1.00 32.41 H new ATOM 0 HG23 ILE A 1 -1.428 0.581 0.981 1.00 32.41 H new ATOM 0 HD11 ILE A 1 -1.120 0.796 -3.442 1.00 52.01 H new ATOM 0 HD12 ILE A 1 -0.414 -0.766 -2.963 1.00 52.01 H new ATOM 0 HD13 ILE A 1 -1.903 -0.186 -2.181 1.00 52.01 H new ATOM 20 N LEU A 2 3.328 -0.545 -0.404 1.00 22.22 N ATOM 21 CA LEU A 2 4.558 -0.617 -1.190 1.00 24.34 C ATOM 22 C LEU A 2 4.428 -1.843 -2.113 1.00 72.35 C ATOM 23 O LEU A 2 4.578 -2.957 -1.614 1.00 24.45 O ATOM 24 CB LEU A 2 5.777 -0.640 -0.235 1.00 70.53 C ATOM 25 CG LEU A 2 7.164 -0.711 -0.914 1.00 1.02 C ATOM 26 CD1 LEU A 2 7.447 0.508 -1.808 1.00 43.04 C ATOM 27 CD2 LEU A 2 8.268 -0.862 0.144 1.00 12.12 C ATOM 0 H LEU A 2 3.003 -1.460 -0.090 1.00 22.22 H new ATOM 0 HA LEU A 2 4.717 0.254 -1.825 1.00 24.34 H new ATOM 0 HB2 LEU A 2 5.744 0.254 0.387 1.00 70.53 H new ATOM 0 HB3 LEU A 2 5.676 -1.496 0.432 1.00 70.53 H new ATOM 0 HG LEU A 2 7.158 -1.588 -1.561 1.00 1.02 H new ATOM 0 HD11 LEU A 2 8.434 0.407 -2.260 1.00 43.04 H new ATOM 0 HD12 LEU A 2 6.693 0.567 -2.593 1.00 43.04 H new ATOM 0 HD13 LEU A 2 7.415 1.416 -1.206 1.00 43.04 H new ATOM 0 HD21 LEU A 2 9.239 -0.911 -0.348 1.00 12.12 H new ATOM 0 HD22 LEU A 2 8.245 -0.006 0.818 1.00 12.12 H new ATOM 0 HD23 LEU A 2 8.104 -1.777 0.714 1.00 12.12 H new ATOM 39 N PRO A 3 4.068 -1.686 -3.406 1.00 65.22 N ATOM 40 CA PRO A 3 3.909 -2.823 -4.320 1.00 44.11 C ATOM 41 C PRO A 3 5.271 -3.296 -4.863 1.00 62.31 C ATOM 42 O PRO A 3 6.150 -2.488 -5.164 1.00 70.44 O ATOM 43 CB PRO A 3 3.030 -2.274 -5.455 1.00 74.21 C ATOM 44 CG PRO A 3 3.350 -0.786 -5.505 1.00 31.31 C ATOM 45 CD PRO A 3 3.696 -0.426 -4.058 1.00 23.43 C ATOM 0 HA PRO A 3 3.467 -3.690 -3.828 1.00 44.11 H new ATOM 0 HB2 PRO A 3 3.258 -2.760 -6.403 1.00 74.21 H new ATOM 0 HB3 PRO A 3 1.972 -2.445 -5.255 1.00 74.21 H new ATOM 0 HG2 PRO A 3 4.184 -0.581 -6.176 1.00 31.31 H new ATOM 0 HG3 PRO A 3 2.500 -0.208 -5.867 1.00 31.31 H new ATOM 0 HD2 PRO A 3 4.517 0.290 -4.020 1.00 23.43 H new ATOM 0 HD3 PRO A 3 2.846 0.036 -3.557 1.00 23.43 H new