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+ -120:sc= 0.0937 (180deg=-0.177) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -168:sc= -3.41 (180deg=-3.82!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.323 4.003 2.526 1.00 0.00 N ATOM 2 CA TYR A 1 0.572 3.548 1.325 1.00 0.00 C ATOM 3 C TYR A 1 1.471 3.512 0.094 1.00 0.00 C ATOM 4 O TYR A 1 2.639 3.896 0.153 1.00 0.00 O ATOM 5 CB TYR A 1 -0.599 4.504 1.091 1.00 0.00 C ATOM 6 CG TYR A 1 -1.687 3.932 0.210 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.532 2.933 0.674 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.867 4.395 -1.087 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.527 2.410 -0.132 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.857 3.878 -1.898 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.685 2.886 -1.416 1.00 0.00 C ATOM 12 OH TYR A 1 -4.674 2.369 -2.221 1.00 0.00 O ATOM 0 H1 TYR A 1 1.300 3.259 3.252 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.310 4.201 2.264 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.885 4.868 2.902 1.00 0.00 H new ATOM 0 HA TYR A 1 0.205 2.536 1.496 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.030 4.778 2.054 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.222 5.421 0.638 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.411 2.558 1.680 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.221 5.173 -1.467 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.177 1.633 0.243 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.983 4.248 -2.905 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.651 2.814 -3.094 1.00 0.00 H new ATOM 24 N GLY A 2 0.916 3.049 -1.021 1.00 0.00 N ATOM 25 CA GLY A 2 1.672 2.971 -2.253 1.00 0.00 C ATOM 26 C GLY A 2 1.263 1.793 -3.117 1.00 0.00 C ATOM 27 O GLY A 2 1.548 1.767 -4.314 1.00 0.00 O ATOM 0 H GLY A 2 -0.049 2.725 -1.091 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.537 3.894 -2.817 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.734 2.893 -2.019 1.00 0.00 H new ATOM 31 N GLY A 3 0.591 0.818 -2.512 1.00 0.00 N ATOM 32 CA GLY A 3 0.153 -0.350 -3.254 1.00 0.00 C ATOM 33 C GLY A 3 0.934 -1.595 -2.893 1.00 0.00 C ATOM 34 O GLY A 3 1.158 -2.462 -3.737 1.00 0.00 O ATOM 0 H GLY A 3 0.342 0.816 -1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.906 -0.522 -3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.257 -0.157 -4.322 1.00 0.00 H new ATOM 38 N PHE A 4 1.345 -1.689 -1.634 1.00 0.00 N ATOM 39 CA PHE A 4 2.101 -2.845 -1.164 1.00 0.00 C ATOM 40 C PHE A 4 1.160 -3.937 -0.673 1.00 0.00 C ATOM 41 O PHE A 4 1.397 -5.125 -0.893 1.00 0.00 O ATOM 42 CB PHE A 4 3.060 -2.443 -0.042 1.00 0.00 C ATOM 43 CG PHE A 4 2.449 -1.530 0.983 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.604 -2.032 1.959 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.724 -0.173 0.971 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.041 -1.195 2.904 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.165 0.669 1.913 1.00 0.00 C ATOM 48 CZ PHE A 4 1.323 0.157 2.882 1.00 0.00 C ATOM 0 H PHE A 4 1.168 -0.981 -0.921 1.00 0.00 H new ATOM 0 HA PHE A 4 2.682 -3.231 -2.002 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.419 -3.344 0.456 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.930 -1.952 -0.479 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.383 -3.089 1.982 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.383 0.232 0.217 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.381 -1.598 3.659 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.386 1.726 1.892 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.886 0.813 3.621 1.00 0.00 H new ATOM 58 N MET A 5 0.090 -3.522 -0.007 1.00 0.00 N ATOM 59 CA MET A 5 -0.896 -4.460 0.517 1.00 0.00 C ATOM 60 C MET A 5 -1.899 -4.856 -0.562 1.00 0.00 C ATOM 61 O MET A 5 -1.645 -4.552 -1.746 1.00 0.00 O ATOM 62 CB MET A 5 -1.630 -3.859 1.724 1.00 0.00 C ATOM 63 CG MET A 5 -1.932 -2.371 1.603 1.00 0.00 C ATOM 64 SD MET A 5 -2.808 -1.949 0.083 1.00 0.00 S ATOM 65 CE MET A 5 -2.157 -0.310 -0.234 1.00 0.00 C ATOM 66 OXT MET A 5 -2.931 -5.469 -0.213 1.00 0.00 O ATOM 0 H MET A 5 -0.118 -2.542 0.183 1.00 0.00 H new ATOM 0 HA MET A 5 -0.365 -5.355 0.841 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.567 -4.397 1.868 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.028 -4.023 2.618 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.529 -2.057 2.459 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.997 -1.812 1.644 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.749 0.173 -1.011 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.204 0.283 0.679 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.121 -0.387 -0.563 1.00 0.00 H new TER 76 MET A 5