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+ -130:sc= 0.0835 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -161:sc= -0.235 (180deg=-0.274) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.527 3.886 2.823 1.00 0.00 N ATOM 2 CA TYR A 1 0.096 3.325 1.515 1.00 0.00 C ATOM 3 C TYR A 1 1.208 3.431 0.476 1.00 0.00 C ATOM 4 O TYR A 1 2.275 3.982 0.743 1.00 0.00 O ATOM 5 CB TYR A 1 -1.141 4.091 1.040 1.00 0.00 C ATOM 6 CG TYR A 1 -1.899 3.398 -0.070 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.661 2.265 0.180 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.845 3.879 -1.372 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.349 1.629 -0.837 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.528 3.251 -2.394 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.280 2.126 -2.122 1.00 0.00 C ATOM 12 OH TYR A 1 -3.963 1.498 -3.137 1.00 0.00 O ATOM 0 H1 TYR A 1 0.320 3.202 3.579 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.549 4.077 2.799 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.013 4.771 3.007 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.139 2.268 1.640 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.811 4.241 1.886 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.835 5.079 0.697 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.717 1.874 1.185 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.258 4.760 -1.588 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.937 0.748 -0.626 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.474 3.638 -3.401 1.00 0.00 H new ATOM 0 HH TYR A 1 -3.809 1.975 -3.979 1.00 0.00 H new ATOM 24 N GLY A 2 0.942 2.903 -0.713 1.00 0.00 N ATOM 25 CA GLY A 2 1.913 2.945 -1.784 1.00 0.00 C ATOM 26 C GLY A 2 1.618 1.931 -2.873 1.00 0.00 C ATOM 27 O GLY A 2 2.006 2.118 -4.025 1.00 0.00 O ATOM 0 H GLY A 2 0.063 2.444 -0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.929 3.945 -2.217 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.907 2.758 -1.377 1.00 0.00 H new ATOM 31 N GLY A 3 0.927 0.856 -2.507 1.00 0.00 N ATOM 32 CA GLY A 3 0.588 -0.173 -3.472 1.00 0.00 C ATOM 33 C GLY A 3 1.003 -1.563 -3.029 1.00 0.00 C ATOM 34 O GLY A 3 0.798 -2.536 -3.756 1.00 0.00 O ATOM 0 H GLY A 3 0.596 0.679 -1.559 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.488 -0.160 -3.646 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.068 0.057 -4.423 1.00 0.00 H new ATOM 38 N PHE A 4 1.583 -1.666 -1.837 1.00 0.00 N ATOM 39 CA PHE A 4 2.015 -2.957 -1.313 1.00 0.00 C ATOM 40 C PHE A 4 0.815 -3.782 -0.869 1.00 0.00 C ATOM 41 O PHE A 4 0.798 -5.005 -1.011 1.00 0.00 O ATOM 42 CB PHE A 4 2.985 -2.780 -0.141 1.00 0.00 C ATOM 43 CG PHE A 4 2.660 -1.622 0.760 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.727 -1.759 1.777 1.00 0.00 C ATOM 45 CD2 PHE A 4 3.289 -0.398 0.594 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.429 -0.697 2.609 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.994 0.667 1.424 1.00 0.00 C ATOM 48 CZ PHE A 4 2.064 0.517 2.433 1.00 0.00 C ATOM 0 H PHE A 4 1.764 -0.875 -1.219 1.00 0.00 H new ATOM 0 HA PHE A 4 2.533 -3.484 -2.114 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.992 -3.695 0.451 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.993 -2.647 -0.535 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.228 -2.706 1.920 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.018 -0.275 -0.193 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.700 -0.816 3.397 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.491 1.616 1.283 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.833 1.347 3.084 1.00 0.00 H new ATOM 58 N MET A 5 -0.187 -3.100 -0.331 1.00 0.00 N ATOM 59 CA MET A 5 -1.400 -3.762 0.137 1.00 0.00 C ATOM 60 C MET A 5 -2.239 -4.254 -1.037 1.00 0.00 C ATOM 61 O MET A 5 -2.456 -5.480 -1.134 1.00 0.00 O ATOM 62 CB MET A 5 -2.225 -2.806 1.002 1.00 0.00 C ATOM 63 CG MET A 5 -1.558 -2.452 2.321 1.00 0.00 C ATOM 64 SD MET A 5 -2.700 -1.701 3.497 1.00 0.00 S ATOM 65 CE MET A 5 -2.786 -0.028 2.863 1.00 0.00 C ATOM 66 OXT MET A 5 -2.673 -3.409 -1.847 1.00 0.00 O ATOM 0 H MET A 5 -0.185 -2.088 -0.207 1.00 0.00 H new ATOM 0 HA MET A 5 -1.106 -4.624 0.736 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.411 -1.890 0.441 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.196 -3.258 1.205 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.130 -3.353 2.761 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.732 -1.766 2.133 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.163 0.637 3.640 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.791 0.297 2.559 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.456 0.001 2.004 1.00 0.00 H new TER 76 MET A 5