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+ -122:sc= 0.094 (180deg=-0.0178) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -176:sc= 0 (180deg=-0.0267) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.348 4.139 2.360 1.00 0.00 N ATOM 2 CA TYR A 1 0.623 3.662 1.153 1.00 0.00 C ATOM 3 C TYR A 1 1.542 3.630 -0.064 1.00 0.00 C ATOM 4 O TYR A 1 2.703 4.034 0.009 1.00 0.00 O ATOM 5 CB TYR A 1 -0.559 4.598 0.894 1.00 0.00 C ATOM 6 CG TYR A 1 -1.628 3.997 0.009 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.469 2.997 0.480 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.791 4.430 -1.301 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.444 2.446 -0.331 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.762 3.885 -2.116 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.586 2.893 -1.627 1.00 0.00 C ATOM 12 OH TYR A 1 -4.555 2.347 -2.438 1.00 0.00 O ATOM 0 H1 TYR A 1 1.297 3.415 3.105 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.344 4.318 2.119 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.911 5.019 2.702 1.00 0.00 H new ATOM 0 HA TYR A 1 0.269 2.646 1.326 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.005 4.878 1.848 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.191 5.515 0.433 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.360 2.644 1.495 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.147 5.206 -1.688 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.091 1.669 0.049 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.876 4.234 -3.132 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.522 2.774 -3.320 1.00 0.00 H new ATOM 24 N GLY A 2 1.011 3.149 -1.184 1.00 0.00 N ATOM 25 CA GLY A 2 1.787 3.074 -2.403 1.00 0.00 C ATOM 26 C GLY A 2 1.404 1.884 -3.264 1.00 0.00 C ATOM 27 O GLY A 2 1.633 1.888 -4.474 1.00 0.00 O ATOM 0 H GLY A 2 0.053 2.809 -1.266 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.649 3.992 -2.975 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.846 3.011 -2.152 1.00 0.00 H new ATOM 31 N GLY A 3 0.819 0.867 -2.641 1.00 0.00 N ATOM 32 CA GLY A 3 0.411 -0.317 -3.377 1.00 0.00 C ATOM 33 C GLY A 3 1.194 -1.550 -2.972 1.00 0.00 C ATOM 34 O GLY A 3 1.560 -2.367 -3.817 1.00 0.00 O ATOM 0 H GLY A 3 0.620 0.840 -1.641 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.652 -0.495 -3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.543 -0.141 -4.445 1.00 0.00 H new ATOM 38 N PHE A 4 1.449 -1.685 -1.676 1.00 0.00 N ATOM 39 CA PHE A 4 2.191 -2.829 -1.158 1.00 0.00 C ATOM 40 C PHE A 4 1.244 -3.967 -0.795 1.00 0.00 C ATOM 41 O PHE A 4 1.541 -5.137 -1.037 1.00 0.00 O ATOM 42 CB PHE A 4 3.013 -2.425 0.067 1.00 0.00 C ATOM 43 CG PHE A 4 2.259 -1.571 1.046 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.388 -2.143 1.959 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.423 -0.195 1.053 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.694 -1.358 2.860 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.732 0.594 1.952 1.00 0.00 C ATOM 48 CZ PHE A 4 0.866 0.011 2.857 1.00 0.00 C ATOM 0 H PHE A 4 1.153 -1.017 -0.964 1.00 0.00 H new ATOM 0 HA PHE A 4 2.868 -3.174 -1.939 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.358 -3.326 0.575 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.900 -1.886 -0.264 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.250 -3.214 1.967 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.099 0.266 0.348 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.017 -1.816 3.566 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.869 1.665 1.947 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.325 0.626 3.561 1.00 0.00 H new ATOM 58 N MET A 5 0.105 -3.613 -0.212 1.00 0.00 N ATOM 59 CA MET A 5 -0.890 -4.602 0.186 1.00 0.00 C ATOM 60 C MET A 5 -1.934 -4.795 -0.908 1.00 0.00 C ATOM 61 O MET A 5 -3.031 -5.304 -0.593 1.00 0.00 O ATOM 62 CB MET A 5 -1.568 -4.176 1.490 1.00 0.00 C ATOM 63 CG MET A 5 -2.390 -2.904 1.362 1.00 0.00 C ATOM 64 SD MET A 5 -2.588 -2.042 2.933 1.00 0.00 S ATOM 65 CE MET A 5 -2.721 -0.345 2.375 1.00 0.00 C ATOM 66 OXT MET A 5 -1.648 -4.435 -2.068 1.00 0.00 O ATOM 0 H MET A 5 -0.153 -2.648 -0.004 1.00 0.00 H new ATOM 0 HA MET A 5 -0.380 -5.552 0.344 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.215 -4.983 1.834 1.00 0.00 H new ATOM 0 HB3 MET A 5 -0.806 -4.030 2.255 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.911 -2.238 0.645 1.00 0.00 H new ATOM 0 HG3 MET A 5 -3.373 -3.151 0.961 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.777 0.318 3.238 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.847 -0.089 1.776 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.621 -0.230 1.770 1.00 0.00 H new TER 76 MET A 5