USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 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+ -129:sc= 0.0557 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -129:sc= -0.58 (180deg=-3.48!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.822 -5.355 0.779 1.00 1.00 N ATOM 2 CA TYR A 1 -5.149 -4.486 -0.388 1.00 1.00 C ATOM 3 C TYR A 1 -3.871 -4.110 -1.142 1.00 1.00 C ATOM 4 O TYR A 1 -2.773 -4.330 -0.670 1.00 1.00 O ATOM 5 CB TYR A 1 -5.801 -3.241 0.217 1.00 1.00 C ATOM 6 CG TYR A 1 -6.596 -2.521 -0.845 1.00 1.00 C ATOM 7 CD1 TYR A 1 -7.802 -3.065 -1.307 1.00 1.00 C ATOM 8 CD2 TYR A 1 -6.131 -1.309 -1.368 1.00 1.00 C ATOM 9 CE1 TYR A 1 -8.540 -2.397 -2.291 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.869 -0.641 -2.353 1.00 1.00 C ATOM 11 CZ TYR A 1 -8.073 -1.184 -2.814 1.00 1.00 C ATOM 12 OH TYR A 1 -8.800 -0.526 -3.784 1.00 1.00 O ATOM 0 H1 TYR A 1 -5.421 -6.205 0.758 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.822 -5.636 0.733 1.00 1.00 H new ATOM 0 H3 TYR A 1 -4.994 -4.831 1.661 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.804 -4.983 -1.103 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -6.452 -3.524 1.044 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -5.037 -2.579 0.625 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -8.162 -4.000 -0.904 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -5.202 -0.889 -1.012 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -9.469 -2.817 -2.647 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -6.509 0.294 -2.757 1.00 1.00 H new ATOM 0 HH TYR A 1 -8.336 0.300 -4.036 1.00 1.00 H new ATOM 22 N GLY A 2 -4.005 -3.547 -2.312 1.00 1.00 N ATOM 23 CA GLY A 2 -2.797 -3.159 -3.095 1.00 1.00 C ATOM 24 C GLY A 2 -2.719 -1.635 -3.191 1.00 1.00 C ATOM 25 O GLY A 2 -2.369 -1.085 -4.216 1.00 1.00 O ATOM 0 H GLY A 2 -4.898 -3.339 -2.759 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.899 -3.550 -2.616 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -2.842 -3.595 -4.093 1.00 1.00 H new ATOM 29 N GLY A 3 -3.044 -0.947 -2.131 1.00 1.00 N ATOM 30 CA GLY A 3 -2.989 0.542 -2.164 1.00 1.00 C ATOM 31 C GLY A 3 -1.716 1.023 -1.467 1.00 1.00 C ATOM 32 O GLY A 3 -1.268 2.134 -1.671 1.00 1.00 O ATOM 0 H GLY A 3 -3.345 -1.351 -1.244 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.006 0.894 -3.195 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.866 0.960 -1.670 1.00 1.00 H new ATOM 36 N PHE A 4 -1.128 0.196 -0.647 1.00 1.00 N ATOM 37 CA PHE A 4 0.116 0.607 0.060 1.00 1.00 C ATOM 38 C PHE A 4 1.310 -0.199 -0.459 1.00 1.00 C ATOM 39 O PHE A 4 2.389 0.325 -0.651 1.00 1.00 O ATOM 40 CB PHE A 4 -0.143 0.294 1.535 1.00 1.00 C ATOM 41 CG PHE A 4 -0.605 -1.137 1.669 1.00 1.00 C ATOM 42 CD1 PHE A 4 0.335 -2.166 1.790 1.00 1.00 C ATOM 43 CD2 PHE A 4 -1.973 -1.434 1.669 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.092 -3.493 1.909 1.00 1.00 C ATOM 45 CE2 PHE A 4 -2.401 -2.760 1.789 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.460 -3.790 1.908 1.00 1.00 C ATOM 0 H PHE A 4 -1.456 -0.747 -0.436 1.00 1.00 H new ATOM 0 HA PHE A 4 0.351 1.660 -0.097 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.765 0.451 2.117 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.898 0.971 1.935 1.00 1.00 H new ATOM 0 HD1 PHE A 4 1.390 -1.936 1.792 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.698 -0.639 1.576 1.00 1.00 H new ATOM 0 HE1 PHE A 4 0.633 -4.288 2.002 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -3.456 -2.989 1.790 1.00 1.00 H new ATOM 0 HZ PHE A 4 -1.790 -4.814 1.999 1.00 1.00 H new ATOM 56 N MET A 5 1.125 -1.470 -0.687 1.00 1.00 N ATOM 57 CA MET A 5 2.247 -2.310 -1.192 1.00 1.00 C ATOM 58 C MET A 5 2.698 -1.819 -2.569 1.00 1.00 C ATOM 59 O MET A 5 3.666 -2.357 -3.080 1.00 1.00 O ATOM 60 CB MET A 5 1.673 -3.725 -1.286 1.00 1.00 C ATOM 61 CG MET A 5 0.407 -3.707 -2.146 1.00 1.00 C ATOM 62 SD MET A 5 0.813 -4.246 -3.826 1.00 1.00 S ATOM 63 CE MET A 5 -0.519 -5.458 -4.003 1.00 1.00 C ATOM 64 OXT MET A 5 2.067 -0.913 -3.089 1.00 1.00 O ATOM 0 H MET A 5 0.244 -1.964 -0.545 1.00 1.00 H new ATOM 0 HA MET A 5 3.120 -2.268 -0.540 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.411 -4.400 -1.720 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.443 -4.102 -0.290 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.348 -4.364 -1.714 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.017 -2.703 -2.167 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.104 -6.409 -4.338 1.00 1.00 H new ATOM 0 HE2 MET A 5 -1.015 -5.597 -3.042 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.242 -5.100 -4.736 1.00 1.00 H new TER 74 MET A 5