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+ 171:sc= 0.134 (180deg=0.0336) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 155:sc= -0.294 (180deg=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.008 3.734 2.601 1.00 0.00 N ATOM 2 CA TYR A 1 0.401 3.353 1.298 1.00 0.00 C ATOM 3 C TYR A 1 1.434 3.386 0.176 1.00 0.00 C ATOM 4 O TYR A 1 2.584 3.773 0.386 1.00 0.00 O ATOM 5 CB TYR A 1 -0.738 4.325 0.989 1.00 0.00 C ATOM 6 CG TYR A 1 -1.732 3.797 -0.021 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.644 2.808 0.323 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.754 4.287 -1.320 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.550 2.321 -0.601 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.655 3.807 -2.249 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.552 2.825 -1.885 1.00 0.00 C ATOM 12 OH TYR A 1 -4.452 2.343 -2.808 1.00 0.00 O ATOM 0 H1 TYR A 1 0.258 3.851 3.312 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.664 2.989 2.909 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.526 4.629 2.494 1.00 0.00 H new ATOM 0 HA TYR A 1 0.021 2.334 1.367 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.264 4.560 1.914 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.316 5.258 0.616 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.646 2.413 1.328 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.054 5.057 -1.609 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.252 1.550 -0.319 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.657 4.198 -3.256 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.322 2.804 -3.663 1.00 0.00 H new ATOM 24 N GLY A 2 1.012 2.980 -1.017 1.00 0.00 N ATOM 25 CA GLY A 2 1.901 2.971 -2.159 1.00 0.00 C ATOM 26 C GLY A 2 1.591 1.847 -3.130 1.00 0.00 C ATOM 27 O GLY A 2 1.992 1.896 -4.293 1.00 0.00 O ATOM 0 H GLY A 2 0.065 2.656 -1.211 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.828 3.926 -2.679 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.930 2.874 -1.813 1.00 0.00 H new ATOM 31 N GLY A 3 0.874 0.833 -2.654 1.00 0.00 N ATOM 32 CA GLY A 3 0.521 -0.290 -3.506 1.00 0.00 C ATOM 33 C GLY A 3 1.137 -1.595 -3.041 1.00 0.00 C ATOM 34 O GLY A 3 1.310 -2.521 -3.832 1.00 0.00 O ATOM 0 H GLY A 3 0.531 0.768 -1.695 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.564 -0.394 -3.532 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.846 -0.083 -4.526 1.00 0.00 H new ATOM 38 N PHE A 4 1.466 -1.671 -1.755 1.00 0.00 N ATOM 39 CA PHE A 4 2.062 -2.876 -1.191 1.00 0.00 C ATOM 40 C PHE A 4 0.983 -3.875 -0.790 1.00 0.00 C ATOM 41 O PHE A 4 1.157 -5.085 -0.933 1.00 0.00 O ATOM 42 CB PHE A 4 2.930 -2.535 0.022 1.00 0.00 C ATOM 43 CG PHE A 4 2.364 -1.452 0.898 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.326 -1.723 1.775 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.875 -0.166 0.845 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.807 -0.728 2.582 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.360 0.833 1.649 1.00 0.00 C ATOM 48 CZ PHE A 4 1.325 0.551 2.520 1.00 0.00 C ATOM 0 H PHE A 4 1.330 -0.914 -1.085 1.00 0.00 H new ATOM 0 HA PHE A 4 2.692 -3.327 -1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.069 -3.436 0.620 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.916 -2.228 -0.326 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.918 -2.722 1.829 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.685 0.059 0.167 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.003 -0.950 3.261 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.766 1.833 1.597 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.922 1.329 3.151 1.00 0.00 H new ATOM 58 N MET A 5 -0.131 -3.358 -0.288 1.00 0.00 N ATOM 59 CA MET A 5 -1.243 -4.201 0.136 1.00 0.00 C ATOM 60 C MET A 5 -1.895 -4.884 -1.063 1.00 0.00 C ATOM 61 O MET A 5 -2.453 -5.986 -0.884 1.00 0.00 O ATOM 62 CB MET A 5 -2.284 -3.370 0.889 1.00 0.00 C ATOM 63 CG MET A 5 -1.705 -2.569 2.043 1.00 0.00 C ATOM 64 SD MET A 5 -2.930 -2.196 3.312 1.00 0.00 S ATOM 65 CE MET A 5 -2.483 -0.513 3.731 1.00 0.00 C ATOM 66 OXT MET A 5 -1.843 -4.309 -2.171 1.00 0.00 O ATOM 0 H MET A 5 -0.289 -2.358 -0.164 1.00 0.00 H new ATOM 0 HA MET A 5 -0.850 -4.969 0.802 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.766 -2.687 0.190 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.059 -4.034 1.272 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.882 -3.126 2.490 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.288 -1.637 1.661 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.353 0.004 4.136 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.687 -0.523 4.475 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.137 0.005 2.836 1.00 0.00 H new TER 76 MET A 5