USER MOD reduce.3.24.130724 H: found=0, std=0, add=24, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 24 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+ -176:sc= -0.529 (180deg=-0.588) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.261 -4.478 -0.504 1.00 1.00 N ATOM 29 CA ILE A 1 -5.649 -4.705 0.918 1.00 1.00 C ATOM 30 C ILE A 1 -4.439 -5.100 1.760 1.00 1.00 C ATOM 31 O ILE A 1 -4.417 -4.891 2.974 1.00 1.00 O ATOM 32 CB ILE A 1 -6.736 -5.796 1.037 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.309 -7.068 0.293 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.060 -5.273 0.496 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.261 -8.232 0.478 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.087 -4.145 -1.040 1.00 1.00 H new ATOM 0 H2 ILE A 1 -4.508 -3.762 -0.548 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.916 -5.368 -0.916 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.053 -3.765 1.294 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.865 -6.049 2.089 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.225 -6.845 -0.771 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.317 -7.363 0.636 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.821 -6.049 0.584 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.367 -4.398 1.068 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.942 -4.998 -0.552 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.893 -9.095 -0.077 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.327 -8.483 1.537 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.249 -7.957 0.108 1.00 1.00 H new ATOM 47 N ALA A 2 -3.434 -5.672 1.102 1.00 1.00 N ATOM 48 CA ALA A 2 -2.202 -6.074 1.774 1.00 1.00 C ATOM 49 C ALA A 2 -1.050 -6.175 0.780 1.00 1.00 C ATOM 50 O ALA A 2 -1.048 -7.050 -0.086 1.00 1.00 O ATOM 51 CB ALA A 2 -2.401 -7.399 2.493 1.00 1.00 C ATOM 0 H ALA A 2 -3.449 -5.868 0.101 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.949 -5.311 2.510 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.474 -7.686 2.990 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.193 -7.295 3.235 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.679 -8.167 1.771 1.00 1.00 H new ATOM 65 N ALA A 4 3.123 -3.819 -0.196 1.00 1.00 N ATOM 66 CA ALA A 4 4.027 -2.730 0.167 1.00 1.00 C ATOM 67 C ALA A 4 4.216 -1.764 -0.999 1.00 1.00 C ATOM 68 O ALA A 4 4.511 -2.183 -2.117 1.00 1.00 O ATOM 69 CB ALA A 4 5.370 -3.288 0.613 1.00 1.00 C ATOM 0 HA ALA A 4 3.581 -2.179 0.995 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.035 -2.467 0.881 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.226 -3.935 1.478 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.813 -3.863 -0.200 1.00 1.00 H new ATOM 75 N SER A 5 4.042 -0.469 -0.725 1.00 1.00 N ATOM 76 CA SER A 5 4.197 0.585 -1.791 1.00 1.00 C ATOM 77 C SER A 5 3.161 0.469 -2.813 1.00 1.00 C ATOM 78 CB SER A 5 5.631 0.552 -2.393 1.00 1.00 C ATOM 0 H SER A 5 3.799 -0.107 0.197 1.00 1.00 H new ATOM 0 HA SER A 5 4.063 1.562 -1.327 1.00 1.00 H new