USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 33 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+ 163:sc= 0.00337 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.105 -6.580 -0.063 1.00 1.00 N ATOM 2 CA TYR A 1 -4.300 -5.127 -0.339 1.00 1.00 C ATOM 3 C TYR A 1 -3.406 -4.685 -1.501 1.00 1.00 C ATOM 4 O TYR A 1 -2.415 -5.316 -1.811 1.00 1.00 O ATOM 5 CB TYR A 1 -3.888 -4.420 0.953 1.00 1.00 C ATOM 6 CG TYR A 1 -5.085 -3.714 1.543 1.00 1.00 C ATOM 7 CD1 TYR A 1 -5.448 -2.444 1.079 1.00 1.00 C ATOM 8 CD2 TYR A 1 -5.830 -4.328 2.557 1.00 1.00 C ATOM 9 CE1 TYR A 1 -6.557 -1.789 1.627 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.939 -3.673 3.105 1.00 1.00 C ATOM 11 CZ TYR A 1 -7.303 -2.403 2.640 1.00 1.00 C ATOM 12 OH TYR A 1 -8.396 -1.758 3.181 1.00 1.00 O ATOM 0 H1 TYR A 1 -4.478 -6.807 0.881 1.00 1.00 H new ATOM 0 H2 TYR A 1 -4.610 -7.140 -0.779 1.00 1.00 H new ATOM 0 H3 TYR A 1 -3.091 -6.807 -0.098 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.327 -4.894 -0.622 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -3.491 -5.143 1.665 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -3.093 -3.703 0.750 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -4.872 -1.970 0.298 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -5.549 -5.307 2.916 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -6.837 -0.810 1.268 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -7.514 -4.147 3.887 1.00 1.00 H new ATOM 0 HH TYR A 1 -8.801 -2.324 3.871 1.00 1.00 H new ATOM 22 N GLY A 2 -3.749 -3.603 -2.144 1.00 1.00 N ATOM 23 CA GLY A 2 -2.921 -3.119 -3.282 1.00 1.00 C ATOM 24 C GLY A 2 -2.920 -1.590 -3.297 1.00 1.00 C ATOM 25 O GLY A 2 -2.838 -0.970 -4.339 1.00 1.00 O ATOM 0 H GLY A 2 -4.568 -3.033 -1.930 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.901 -3.493 -3.189 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -3.317 -3.502 -4.223 1.00 1.00 H new ATOM 29 N GLY A 3 -3.013 -0.977 -2.149 1.00 1.00 N ATOM 30 CA GLY A 3 -3.019 0.513 -2.100 1.00 1.00 C ATOM 31 C GLY A 3 -1.684 1.013 -1.545 1.00 1.00 C ATOM 32 O GLY A 3 -1.181 2.044 -1.947 1.00 1.00 O ATOM 0 H GLY A 3 -3.085 -1.442 -1.244 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.185 0.919 -3.098 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.839 0.863 -1.473 1.00 1.00 H new ATOM 36 N PHE A 4 -1.106 0.292 -0.624 1.00 1.00 N ATOM 37 CA PHE A 4 0.194 0.726 -0.045 1.00 1.00 C ATOM 38 C PHE A 4 1.245 -0.373 -0.220 1.00 1.00 C ATOM 39 O PHE A 4 2.419 -0.103 -0.387 1.00 1.00 O ATOM 40 CB PHE A 4 -0.091 0.966 1.438 1.00 1.00 C ATOM 41 CG PHE A 4 -0.890 -0.191 1.989 1.00 1.00 C ATOM 42 CD1 PHE A 4 -0.238 -1.353 2.416 1.00 1.00 C ATOM 43 CD2 PHE A 4 -2.286 -0.101 2.073 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.979 -2.426 2.925 1.00 1.00 C ATOM 45 CE2 PHE A 4 -3.027 -1.173 2.582 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.373 -2.336 3.009 1.00 1.00 C ATOM 0 H PHE A 4 -1.479 -0.580 -0.248 1.00 1.00 H new ATOM 0 HA PHE A 4 0.585 1.619 -0.533 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.845 1.070 1.987 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.642 1.897 1.568 1.00 1.00 H new ATOM 0 HD1 PHE A 4 0.838 -1.422 2.353 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.790 0.796 1.745 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -0.475 -3.323 3.253 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -4.103 -1.104 2.646 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.945 -3.163 3.403 1.00 1.00 H new ATOM 56 N MET A 5 0.835 -1.612 -0.183 1.00 1.00 N ATOM 57 CA MET A 5 1.813 -2.726 -0.347 1.00 1.00 C ATOM 58 C MET A 5 2.655 -2.508 -1.607 1.00 1.00 C ATOM 59 O MET A 5 3.852 -2.315 -1.470 1.00 1.00 O ATOM 60 CB MET A 5 0.958 -3.988 -0.484 1.00 1.00 C ATOM 61 CG MET A 5 0.440 -4.406 0.893 1.00 1.00 C ATOM 62 SD MET A 5 0.613 -6.198 1.083 1.00 1.00 S ATOM 63 CE MET A 5 1.274 -6.185 2.767 1.00 1.00 C ATOM 64 OXT MET A 5 2.088 -2.537 -2.687 1.00 1.00 O ATOM 0 H MET A 5 -0.134 -1.901 -0.046 1.00 1.00 H new ATOM 0 HA MET A 5 2.507 -2.794 0.491 1.00 1.00 H new ATOM 0 HB2 MET A 5 0.122 -3.802 -1.158 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.547 -4.793 -0.922 1.00 1.00 H new ATOM 0 HG2 MET A 5 0.998 -3.891 1.675 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.605 -4.117 1.004 1.00 1.00 H new ATOM 0 HE1 MET A 5 1.458 -7.209 3.093 1.00 1.00 H new ATOM 0 HE2 MET A 5 2.208 -5.624 2.787 1.00 1.00 H new ATOM 0 HE3 MET A 5 0.554 -5.715 3.437 1.00 1.00 H new TER 74 MET A 5