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+ -124:sc= 0.0911 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 172:sc=-0.000882 (180deg=-0.0963) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 3.343 3.892 -0.123 1.00 0.00 N ATOM 2 CA TYR A 1 1.895 3.574 -0.228 1.00 0.00 C ATOM 3 C TYR A 1 1.503 3.255 -1.667 1.00 0.00 C ATOM 4 O TYR A 1 2.326 3.332 -2.578 1.00 0.00 O ATOM 5 CB TYR A 1 1.093 4.771 0.285 1.00 0.00 C ATOM 6 CG TYR A 1 -0.331 4.431 0.658 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.608 3.451 1.602 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.401 5.085 0.058 1.00 0.00 C ATOM 9 CE1 TYR A 1 -1.908 3.131 1.939 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.704 4.771 0.391 1.00 0.00 C ATOM 11 CZ TYR A 1 -2.953 3.795 1.331 1.00 0.00 C ATOM 12 OH TYR A 1 -4.250 3.479 1.664 1.00 0.00 O ATOM 0 H1 TYR A 1 3.788 3.258 0.571 1.00 0.00 H new ATOM 0 H2 TYR A 1 3.795 3.762 -1.051 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.460 4.879 0.184 1.00 0.00 H new ATOM 0 HA TYR A 1 1.679 2.692 0.374 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.598 5.189 1.156 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.084 5.546 -0.481 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.208 2.930 2.081 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.210 5.850 -0.680 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -2.106 2.365 2.674 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.525 5.289 -0.084 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.866 4.039 1.147 1.00 0.00 H new ATOM 24 N GLY A 2 0.238 2.898 -1.862 1.00 0.00 N ATOM 25 CA GLY A 2 -0.247 2.571 -3.188 1.00 0.00 C ATOM 26 C GLY A 2 0.431 1.344 -3.763 1.00 0.00 C ATOM 27 O GLY A 2 1.177 1.436 -4.739 1.00 0.00 O ATOM 0 H GLY A 2 -0.461 2.829 -1.122 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.323 2.403 -3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.082 3.419 -3.852 1.00 0.00 H new ATOM 31 N GLY A 3 0.170 0.193 -3.154 1.00 0.00 N ATOM 32 CA GLY A 3 0.767 -1.049 -3.618 1.00 0.00 C ATOM 33 C GLY A 3 1.595 -1.735 -2.548 1.00 0.00 C ATOM 34 O GLY A 3 2.341 -2.672 -2.837 1.00 0.00 O ATOM 0 H GLY A 3 -0.445 0.096 -2.346 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.021 -1.724 -3.951 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.397 -0.844 -4.483 1.00 0.00 H new ATOM 38 N PHE A 4 1.459 -1.273 -1.311 1.00 0.00 N ATOM 39 CA PHE A 4 2.191 -1.850 -0.190 1.00 0.00 C ATOM 40 C PHE A 4 1.666 -3.245 0.123 1.00 0.00 C ATOM 41 O PHE A 4 2.435 -4.170 0.386 1.00 0.00 O ATOM 42 CB PHE A 4 2.052 -0.958 1.045 1.00 0.00 C ATOM 43 CG PHE A 4 0.635 -0.812 1.527 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.227 0.093 0.927 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.165 -1.581 2.579 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.529 0.227 1.365 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.138 -1.451 3.023 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.987 -0.546 2.415 1.00 0.00 C ATOM 0 H PHE A 4 0.846 -0.498 -1.058 1.00 0.00 H new ATOM 0 HA PHE A 4 3.244 -1.921 -0.464 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.660 -1.370 1.850 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.453 0.030 0.816 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.125 0.701 0.106 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.824 -2.290 3.058 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.189 0.936 0.887 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.492 -2.056 3.844 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.005 -0.443 2.759 1.00 0.00 H new ATOM 58 N MET A 5 0.347 -3.381 0.088 1.00 0.00 N ATOM 59 CA MET A 5 -0.301 -4.656 0.365 1.00 0.00 C ATOM 60 C MET A 5 -0.429 -5.491 -0.905 1.00 0.00 C ATOM 61 O MET A 5 -0.913 -6.638 -0.811 1.00 0.00 O ATOM 62 CB MET A 5 -1.683 -4.432 0.990 1.00 0.00 C ATOM 63 CG MET A 5 -2.444 -3.236 0.427 1.00 0.00 C ATOM 64 SD MET A 5 -2.586 -3.272 -1.370 1.00 0.00 S ATOM 65 CE MET A 5 -2.769 -1.527 -1.729 1.00 0.00 C ATOM 66 OXT MET A 5 -0.045 -4.990 -1.983 1.00 0.00 O ATOM 0 H MET A 5 -0.297 -2.621 -0.130 1.00 0.00 H new ATOM 0 HA MET A 5 0.322 -5.202 1.074 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.284 -5.330 0.845 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.564 -4.298 2.065 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.442 -3.209 0.864 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.940 -2.318 0.728 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.726 -1.371 -2.807 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.729 -1.176 -1.350 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.964 -0.970 -1.249 1.00 0.00 H new TER 76 MET A 5