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+ -130:sc= -0.0352 (180deg=-0.708) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -105:sc= -1.08 (180deg=-4.46!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.549 3.599 2.846 1.00 0.00 N ATOM 2 CA TYR A 1 0.106 3.090 1.521 1.00 0.00 C ATOM 3 C TYR A 1 1.175 3.318 0.458 1.00 0.00 C ATOM 4 O TYR A 1 2.216 3.918 0.726 1.00 0.00 O ATOM 5 CB TYR A 1 -1.186 3.811 1.126 1.00 0.00 C ATOM 6 CG TYR A 1 -1.957 3.119 0.024 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.657 1.944 0.267 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.977 3.642 -1.263 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.354 1.309 -0.743 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.673 3.014 -2.277 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.359 1.849 -2.013 1.00 0.00 C ATOM 12 OH TYR A 1 -4.053 1.221 -3.020 1.00 0.00 O ATOM 0 H1 TYR A 1 0.406 2.863 3.566 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.558 3.849 2.802 1.00 0.00 H new ATOM 0 H3 TYR A 1 -0.006 4.442 3.097 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.067 2.016 1.592 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.825 3.899 2.004 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.943 4.824 0.806 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.656 1.520 1.260 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.439 4.555 -1.474 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.892 0.395 -0.540 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.679 3.434 -3.272 1.00 0.00 H new ATOM 0 HH TYR A 1 -3.956 1.731 -3.851 1.00 0.00 H new ATOM 24 N GLY A 2 0.905 2.839 -0.750 1.00 0.00 N ATOM 25 CA GLY A 2 1.839 2.995 -1.842 1.00 0.00 C ATOM 26 C GLY A 2 1.632 1.968 -2.939 1.00 0.00 C ATOM 27 O GLY A 2 2.003 2.197 -4.090 1.00 0.00 O ATOM 0 H GLY A 2 0.048 2.342 -0.991 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.737 3.995 -2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.856 2.912 -1.460 1.00 0.00 H new ATOM 31 N GLY A 3 1.033 0.835 -2.584 1.00 0.00 N ATOM 32 CA GLY A 3 0.785 -0.210 -3.562 1.00 0.00 C ATOM 33 C GLY A 3 1.107 -1.599 -3.043 1.00 0.00 C ATOM 34 O GLY A 3 0.825 -2.594 -3.710 1.00 0.00 O ATOM 0 H GLY A 3 0.715 0.622 -1.638 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.262 -0.175 -3.865 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.381 -0.014 -4.453 1.00 0.00 H new ATOM 38 N PHE A 4 1.695 -1.673 -1.855 1.00 0.00 N ATOM 39 CA PHE A 4 2.046 -2.959 -1.261 1.00 0.00 C ATOM 40 C PHE A 4 0.795 -3.718 -0.845 1.00 0.00 C ATOM 41 O PHE A 4 0.738 -4.945 -0.937 1.00 0.00 O ATOM 42 CB PHE A 4 2.958 -2.767 -0.048 1.00 0.00 C ATOM 43 CG PHE A 4 2.602 -1.585 0.809 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.598 -1.680 1.759 1.00 0.00 C ATOM 45 CD2 PHE A 4 3.273 -0.382 0.665 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.270 -0.596 2.551 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.950 0.706 1.454 1.00 0.00 C ATOM 48 CZ PHE A 4 1.947 0.599 2.397 1.00 0.00 C ATOM 0 H PHE A 4 1.938 -0.862 -1.286 1.00 0.00 H new ATOM 0 HA PHE A 4 2.579 -3.539 -2.014 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.925 -3.668 0.564 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.985 -2.654 -0.394 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.066 -2.612 1.882 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.057 -0.293 -0.072 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.486 -0.683 3.289 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.481 1.638 1.333 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.692 1.448 3.014 1.00 0.00 H new ATOM 58 N MET A 5 -0.206 -2.980 -0.387 1.00 0.00 N ATOM 59 CA MET A 5 -1.463 -3.579 0.046 1.00 0.00 C ATOM 60 C MET A 5 -2.265 -4.083 -1.149 1.00 0.00 C ATOM 61 O MET A 5 -1.683 -4.189 -2.249 1.00 0.00 O ATOM 62 CB MET A 5 -2.291 -2.567 0.842 1.00 0.00 C ATOM 63 CG MET A 5 -1.514 -1.893 1.961 1.00 0.00 C ATOM 64 SD MET A 5 -2.586 -1.260 3.265 1.00 0.00 S ATOM 65 CE MET A 5 -1.983 0.421 3.412 1.00 0.00 C ATOM 66 OXT MET A 5 -3.468 -4.371 -0.974 1.00 0.00 O ATOM 0 H MET A 5 -0.173 -1.964 -0.305 1.00 0.00 H new ATOM 0 HA MET A 5 -1.228 -4.428 0.688 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.669 -1.804 0.162 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.158 -3.073 1.266 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.809 -2.605 2.389 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.927 -1.073 1.548 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.382 0.514 4.317 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.372 0.665 2.543 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.828 1.107 3.466 1.00 0.00 H new TER 76 MET A 5