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 Set 1.1: A 1 TYR N :NH3+ -115:sc= 0.0769 (180deg=-0.104) USER MOD Set 1.2: A 5 MET CE :methyl 179:sc= -1.4 (180deg=-1.41) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.316 3.218 2.942 1.00 0.00 N ATOM 2 CA TYR A 1 -0.072 2.813 1.566 1.00 0.00 C ATOM 3 C TYR A 1 1.043 3.102 0.567 1.00 0.00 C ATOM 4 O TYR A 1 2.077 3.671 0.921 1.00 0.00 O ATOM 5 CB TYR A 1 -1.337 3.577 1.170 1.00 0.00 C ATOM 6 CG TYR A 1 -2.082 2.961 0.007 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.792 1.778 0.157 1.00 0.00 C ATOM 8 CD2 TYR A 1 -2.066 3.564 -1.243 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.468 1.212 -0.908 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.737 3.006 -2.313 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.437 1.831 -2.141 1.00 0.00 C ATOM 12 OH TYR A 1 -4.108 1.271 -3.204 1.00 0.00 O ATOM 0 H1 TYR A 1 0.377 2.375 3.548 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.241 3.693 2.916 1.00 0.00 H new ATOM 0 H3 TYR A 1 -0.398 3.870 3.326 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.257 1.739 1.553 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -2.004 3.628 2.031 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -1.067 4.602 0.915 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.817 1.292 1.121 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.519 4.485 -1.381 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.017 0.291 -0.776 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.714 3.488 -3.279 1.00 0.00 H new ATOM 0 HH TYR A 1 -3.987 1.831 -3.999 1.00 0.00 H new ATOM 24 N GLY A 2 0.823 2.709 -0.682 1.00 0.00 N ATOM 25 CA GLY A 2 1.805 2.931 -1.720 1.00 0.00 C ATOM 26 C GLY A 2 1.720 1.904 -2.831 1.00 0.00 C ATOM 27 O GLY A 2 2.169 2.153 -3.950 1.00 0.00 O ATOM 0 H GLY A 2 -0.026 2.237 -0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.666 3.927 -2.140 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.803 2.906 -1.282 1.00 0.00 H new ATOM 31 N GLY A 3 1.139 0.746 -2.527 1.00 0.00 N ATOM 32 CA GLY A 3 1.006 -0.299 -3.524 1.00 0.00 C ATOM 33 C GLY A 3 1.193 -1.692 -2.950 1.00 0.00 C ATOM 34 O GLY A 3 0.894 -2.685 -3.612 1.00 0.00 O ATOM 0 H GLY A 3 0.759 0.514 -1.609 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.021 -0.231 -3.985 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.739 -0.136 -4.314 1.00 0.00 H new ATOM 38 N PHE A 4 1.688 -1.770 -1.718 1.00 0.00 N ATOM 39 CA PHE A 4 1.908 -3.057 -1.068 1.00 0.00 C ATOM 40 C PHE A 4 0.583 -3.699 -0.674 1.00 0.00 C ATOM 41 O PHE A 4 0.455 -4.922 -0.657 1.00 0.00 O ATOM 42 CB PHE A 4 2.803 -2.907 0.167 1.00 0.00 C ATOM 43 CG PHE A 4 2.757 -1.553 0.820 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.815 -1.268 1.796 1.00 0.00 C ATOM 45 CD2 PHE A 4 3.661 -0.566 0.459 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.776 -0.025 2.398 1.00 0.00 C ATOM 47 CE2 PHE A 4 3.626 0.678 1.058 1.00 0.00 C ATOM 48 CZ PHE A 4 2.683 0.949 2.029 1.00 0.00 C ATOM 0 H PHE A 4 1.943 -0.961 -1.152 1.00 0.00 H new ATOM 0 HA PHE A 4 2.413 -3.705 -1.785 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.513 -3.659 0.901 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.832 -3.121 -0.120 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.104 -2.026 2.089 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.401 -0.772 -0.300 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.037 0.185 3.157 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.336 1.438 0.767 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.655 1.921 2.499 1.00 0.00 H new ATOM 58 N MET A 5 -0.397 -2.862 -0.359 1.00 0.00 N ATOM 59 CA MET A 5 -1.715 -3.345 0.037 1.00 0.00 C ATOM 60 C MET A 5 -2.426 -4.008 -1.139 1.00 0.00 C ATOM 61 O MET A 5 -3.057 -5.065 -0.928 1.00 0.00 O ATOM 62 CB MET A 5 -2.566 -2.193 0.575 1.00 0.00 C ATOM 63 CG MET A 5 -1.801 -1.240 1.479 1.00 0.00 C ATOM 64 SD MET A 5 -2.672 -0.882 3.016 1.00 0.00 S ATOM 65 CE MET A 5 -1.491 0.192 3.827 1.00 0.00 C ATOM 66 OXT MET A 5 -2.346 -3.463 -2.260 1.00 0.00 O ATOM 0 H MET A 5 -0.305 -1.846 -0.370 1.00 0.00 H new ATOM 0 HA MET A 5 -1.580 -4.086 0.825 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.976 -1.633 -0.265 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.411 -2.604 1.127 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.827 -1.670 1.711 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.619 -0.308 0.945 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.893 0.515 4.787 1.00 0.00 H new ATOM 0 HE2 MET A 5 -0.558 -0.348 3.987 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.302 1.064 3.201 1.00 0.00 H new TER 76 MET A 5