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+ -111:sc= 0.148 (180deg=-0.179) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 11.353 -0.040 1.591 1.00 4.22 N1+ ATOM 2 CA ILE A 1 10.139 -0.878 1.589 1.00 61.52 C ATOM 3 C ILE A 1 9.786 -1.202 0.129 1.00 0.34 C ATOM 4 O ILE A 1 10.426 -0.635 -0.751 1.00 11.23 O ATOM 5 CB ILE A 1 8.984 -0.172 2.353 1.00 71.22 C ATOM 6 CG1 ILE A 1 8.600 1.215 1.772 1.00 32.32 C ATOM 7 CG2 ILE A 1 9.298 -0.081 3.861 1.00 35.51 C ATOM 8 CD1 ILE A 1 7.274 1.765 2.315 1.00 1.03 C ATOM 0 H1 ILE A 1 12.149 -0.582 1.984 1.00 4.22 H new ATOM 0 H2 ILE A 1 11.578 0.248 0.617 1.00 4.22 H new ATOM 0 H3 ILE A 1 11.190 0.806 2.173 1.00 4.22 H new ATOM 0 HA ILE A 1 10.312 -1.816 2.117 1.00 61.52 H new ATOM 0 HB ILE A 1 8.104 -0.800 2.213 1.00 71.22 H new ATOM 0 HG12 ILE A 1 9.396 1.925 1.994 1.00 32.32 H new ATOM 0 HG13 ILE A 1 8.535 1.139 0.687 1.00 32.32 H new ATOM 0 HG21 ILE A 1 8.475 0.417 4.375 1.00 35.51 H new ATOM 0 HG22 ILE A 1 9.425 -1.084 4.267 1.00 35.51 H new ATOM 0 HG23 ILE A 1 10.215 0.489 4.008 1.00 35.51 H new ATOM 0 HD11 ILE A 1 7.071 2.737 1.864 1.00 1.03 H new ATOM 0 HD12 ILE A 1 6.466 1.075 2.069 1.00 1.03 H new ATOM 0 HD13 ILE A 1 7.341 1.874 3.397 1.00 1.03 H new ATOM 20 N LEU A 2 8.802 -2.082 -0.111 1.00 74.42 N ATOM 21 CA LEU A 2 8.201 -2.414 -1.414 1.00 50.35 C ATOM 22 C LEU A 2 9.098 -3.341 -2.270 1.00 22.23 C ATOM 23 O LEU A 2 9.803 -2.850 -3.154 1.00 54.21 O ATOM 24 CB LEU A 2 7.665 -1.157 -2.156 1.00 35.53 C ATOM 25 CG LEU A 2 6.857 -1.427 -3.450 1.00 32.23 C ATOM 26 CD1 LEU A 2 5.614 -2.305 -3.222 1.00 71.22 C ATOM 27 CD2 LEU A 2 6.454 -0.103 -4.119 1.00 72.14 C ATOM 0 H LEU A 2 8.377 -2.615 0.648 1.00 74.42 H new ATOM 0 HA LEU A 2 7.314 -3.014 -1.213 1.00 50.35 H new ATOM 0 HB2 LEU A 2 7.034 -0.594 -1.468 1.00 35.53 H new ATOM 0 HB3 LEU A 2 8.512 -0.518 -2.406 1.00 35.53 H new ATOM 0 HG LEU A 2 7.518 -1.988 -4.111 1.00 32.23 H new ATOM 0 HD11 LEU A 2 5.095 -2.454 -4.169 1.00 71.22 H new ATOM 0 HD12 LEU A 2 5.920 -3.271 -2.820 1.00 71.22 H new ATOM 0 HD13 LEU A 2 4.945 -1.813 -2.516 1.00 71.22 H new ATOM 0 HD21 LEU A 2 5.887 -0.312 -5.026 1.00 72.14 H new ATOM 0 HD22 LEU A 2 5.839 0.479 -3.433 1.00 72.14 H new ATOM 0 HD23 LEU A 2 7.350 0.464 -4.373 1.00 72.14 H new ATOM 39 N PRO A 3 9.088 -4.677 -2.048 1.00 1.43 N ATOM 40 CA PRO A 3 9.851 -5.614 -2.886 1.00 2.42 C ATOM 41 C PRO A 3 9.198 -5.800 -4.269 1.00 53.24 C ATOM 42 O PRO A 3 9.897 -5.827 -5.283 1.00 35.13 O ATOM 43 CB PRO A 3 9.876 -6.924 -2.085 1.00 40.33 C ATOM 44 CG PRO A 3 8.628 -6.878 -1.213 1.00 74.52 C ATOM 45 CD PRO A 3 8.369 -5.385 -0.982 1.00 1.22 C ATOM 0 HA PRO A 3 10.856 -5.249 -3.096 1.00 2.42 H new ATOM 0 HB2 PRO A 3 9.864 -7.791 -2.746 1.00 40.33 H new ATOM 0 HB3 PRO A 3 10.779 -6.998 -1.478 1.00 40.33 H new ATOM 0 HG2 PRO A 3 7.782 -7.355 -1.708 1.00 74.52 H new ATOM 0 HG3 PRO A 3 8.784 -7.403 -0.271 1.00 74.52 H new ATOM 0 HD2 PRO A 3 7.302 -5.164 -1.019 1.00 1.22 H new ATOM 0 HD3 PRO A 3 8.725 -5.075 0.000 1.00 1.22 H new