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+ 142:sc= -5.7! (180deg=-7.42!) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 1 -5.499 -4.579 -0.217 1.00 1.00 N ATOM 29 CA ILE A 1 -5.733 -5.012 1.183 1.00 1.00 C ATOM 30 C ILE A 1 -4.428 -5.029 1.973 1.00 1.00 C ATOM 31 O ILE A 1 -4.395 -4.671 3.150 1.00 1.00 O ATOM 32 CB ILE A 1 -6.385 -6.417 1.236 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.514 -7.489 0.541 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.777 -6.374 0.623 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.239 -7.246 -0.938 1.00 1.00 C ATOM 0 H1 ILE A 1 -6.107 -5.129 -0.857 1.00 1.00 H new ATOM 0 H2 ILE A 1 -5.723 -3.568 -0.310 1.00 1.00 H new ATOM 0 H3 ILE A 1 -4.502 -4.737 -0.467 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.415 -4.291 1.634 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.467 -6.703 2.285 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.560 -7.554 1.065 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.004 -8.457 0.648 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.224 -7.367 0.666 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.398 -5.672 1.179 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.707 -6.052 -0.416 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.621 -8.053 -1.331 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.182 -7.214 -1.483 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.717 -6.297 -1.060 1.00 1.00 H new ATOM 47 N ALA A 2 -3.355 -5.447 1.306 1.00 1.00 N ATOM 48 CA ALA A 2 -2.034 -5.499 1.921 1.00 1.00 C ATOM 49 C ALA A 2 -0.957 -5.726 0.866 1.00 1.00 C ATOM 50 O ALA A 2 -0.991 -6.719 0.140 1.00 1.00 O ATOM 51 CB ALA A 2 -1.977 -6.598 2.974 1.00 1.00 C ATOM 0 H ALA A 2 -3.377 -5.756 0.334 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.848 -4.541 2.406 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.984 -6.622 3.422 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.719 -6.400 3.747 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.187 -7.560 2.507 1.00 1.00 H new ATOM 65 N ALA A 4 3.242 -3.717 -0.469 1.00 1.00 N ATOM 66 CA ALA A 4 4.302 -2.804 -0.079 1.00 1.00 C ATOM 67 C ALA A 4 4.525 -1.747 -1.152 1.00 1.00 C ATOM 68 O ALA A 4 4.934 -2.064 -2.268 1.00 1.00 O ATOM 69 CB ALA A 4 5.569 -3.587 0.196 1.00 1.00 C ATOM 0 HA ALA A 4 4.010 -2.284 0.833 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.364 -2.901 0.489 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.389 -4.299 1.001 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.867 -4.125 -0.704 1.00 1.00 H new ATOM 75 N SER A 5 4.245 -0.488 -0.802 1.00 1.00 N ATOM 76 CA SER A 5 4.307 0.629 -1.809 1.00 1.00 C ATOM 77 C SER A 5 3.263 0.481 -2.816 1.00 1.00 C ATOM 78 CB SER A 5 5.731 0.738 -2.427 1.00 1.00 C ATOM 0 H SER A 5 3.978 -0.199 0.139 1.00 1.00 H new ATOM 0 HA SER A 5 4.114 1.572 -1.298 1.00 1.00 H new