USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 35 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 TYR N :NH3+ 165:sc= 0.209 (180deg=0.0722) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 177:sc= 0 (180deg=-0.00496) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.064 3.653 2.631 1.00 0.00 N ATOM 2 CA TYR A 1 0.410 3.285 1.347 1.00 0.00 C ATOM 3 C TYR A 1 1.403 3.331 0.189 1.00 0.00 C ATOM 4 O TYR A 1 2.564 3.697 0.367 1.00 0.00 O ATOM 5 CB TYR A 1 -0.741 4.261 1.092 1.00 0.00 C ATOM 6 CG TYR A 1 -1.757 3.757 0.092 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.629 2.725 0.416 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.842 4.314 -1.177 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.556 2.262 -0.499 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.766 3.858 -2.096 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.622 2.832 -1.753 1.00 0.00 C ATOM 12 OH TYR A 1 -4.544 2.375 -2.665 1.00 0.00 O ATOM 0 H1 TYR A 1 0.336 3.861 3.344 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.654 2.862 2.959 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.660 4.494 2.489 1.00 0.00 H new ATOM 0 HA TYR A 1 0.033 2.265 1.416 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.245 4.468 2.036 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.332 5.206 0.735 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.582 2.278 1.398 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.174 5.118 -1.450 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.226 1.457 -0.233 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.818 4.303 -3.079 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.459 2.884 -3.498 1.00 0.00 H new ATOM 24 N GLY A 2 0.934 2.958 -0.997 1.00 0.00 N ATOM 25 CA GLY A 2 1.783 2.962 -2.170 1.00 0.00 C ATOM 26 C GLY A 2 1.457 1.831 -3.128 1.00 0.00 C ATOM 27 O GLY A 2 1.813 1.885 -4.304 1.00 0.00 O ATOM 0 H GLY A 2 -0.024 2.652 -1.165 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.676 3.915 -2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.825 2.882 -1.860 1.00 0.00 H new ATOM 31 N GLY A 3 0.776 0.807 -2.623 1.00 0.00 N ATOM 32 CA GLY A 3 0.410 -0.324 -3.455 1.00 0.00 C ATOM 33 C GLY A 3 1.141 -1.592 -3.066 1.00 0.00 C ATOM 34 O GLY A 3 1.351 -2.477 -3.896 1.00 0.00 O ATOM 0 H GLY A 3 0.471 0.741 -1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.665 -0.491 -3.382 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.626 -0.089 -4.497 1.00 0.00 H new ATOM 38 N PHE A 4 1.524 -1.685 -1.798 1.00 0.00 N ATOM 39 CA PHE A 4 2.229 -2.858 -1.297 1.00 0.00 C ATOM 40 C PHE A 4 1.241 -3.910 -0.814 1.00 0.00 C ATOM 41 O PHE A 4 1.454 -5.110 -0.991 1.00 0.00 O ATOM 42 CB PHE A 4 3.173 -2.472 -0.157 1.00 0.00 C ATOM 43 CG PHE A 4 2.587 -1.490 0.817 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.635 -1.892 1.740 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.991 -0.165 0.809 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.096 -0.988 2.637 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.457 0.742 1.703 1.00 0.00 C ATOM 48 CZ PHE A 4 1.507 0.330 2.619 1.00 0.00 C ATOM 0 H PHE A 4 1.358 -0.962 -1.098 1.00 0.00 H new ATOM 0 HA PHE A 4 2.816 -3.275 -2.115 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.462 -3.374 0.382 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.083 -2.048 -0.581 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.311 -2.922 1.759 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.732 0.163 0.095 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.354 -1.313 3.351 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.781 1.772 1.687 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.087 1.037 3.319 1.00 0.00 H new ATOM 58 N MET A 5 0.160 -3.447 -0.202 1.00 0.00 N ATOM 59 CA MET A 5 -0.872 -4.339 0.313 1.00 0.00 C ATOM 60 C MET A 5 -2.136 -4.262 -0.539 1.00 0.00 C ATOM 61 O MET A 5 -2.063 -3.703 -1.653 1.00 0.00 O ATOM 62 CB MET A 5 -1.197 -3.991 1.767 1.00 0.00 C ATOM 63 CG MET A 5 -1.706 -2.571 1.960 1.00 0.00 C ATOM 64 SD MET A 5 -3.480 -2.422 1.674 1.00 0.00 S ATOM 65 CE MET A 5 -3.687 -0.645 1.776 1.00 0.00 C ATOM 66 OXT MET A 5 -3.186 -4.760 -0.084 1.00 0.00 O ATOM 0 H MET A 5 -0.026 -2.456 -0.049 1.00 0.00 H new ATOM 0 HA MET A 5 -0.490 -5.359 0.268 1.00 0.00 H new ATOM 0 HB2 MET A 5 -1.947 -4.689 2.139 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.302 -4.132 2.373 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.477 -2.242 2.974 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.175 -1.904 1.281 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.725 -0.387 1.567 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.423 -0.305 2.777 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.039 -0.161 1.046 1.00 0.00 H new TER 76 MET A 5