USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -150:sc= -0.536 (180deg=-2.35!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -3.961 -6.368 0.264 1.00 1.00 N ATOM 2 CA TYR A 1 -4.399 -5.069 -0.324 1.00 1.00 C ATOM 3 C TYR A 1 -3.472 -4.670 -1.476 1.00 1.00 C ATOM 4 O TYR A 1 -2.524 -5.361 -1.790 1.00 1.00 O ATOM 5 CB TYR A 1 -4.294 -4.061 0.820 1.00 1.00 C ATOM 6 CG TYR A 1 -5.579 -3.273 0.916 1.00 1.00 C ATOM 7 CD1 TYR A 1 -6.720 -3.860 1.476 1.00 1.00 C ATOM 8 CD2 TYR A 1 -5.629 -1.954 0.448 1.00 1.00 C ATOM 9 CE1 TYR A 1 -7.911 -3.130 1.566 1.00 1.00 C ATOM 10 CE2 TYR A 1 -6.820 -1.225 0.537 1.00 1.00 C ATOM 11 CZ TYR A 1 -7.961 -1.811 1.097 1.00 1.00 C ATOM 12 OH TYR A 1 -9.135 -1.092 1.185 1.00 1.00 O ATOM 0 H1 TYR A 1 -4.597 -6.628 1.044 1.00 1.00 H new ATOM 0 H2 TYR A 1 -3.990 -7.107 -0.467 1.00 1.00 H new ATOM 0 H3 TYR A 1 -2.990 -6.276 0.625 1.00 1.00 H new ATOM 0 HA TYR A 1 -5.409 -5.120 -0.732 1.00 1.00 H new ATOM 0 HB2 TYR A 1 -4.102 -4.580 1.759 1.00 1.00 H new ATOM 0 HB3 TYR A 1 -3.454 -3.388 0.650 1.00 1.00 H new ATOM 0 HD1 TYR A 1 -6.681 -4.877 1.839 1.00 1.00 H new ATOM 0 HD2 TYR A 1 -4.748 -1.500 0.018 1.00 1.00 H new ATOM 0 HE1 TYR A 1 -8.791 -3.584 1.997 1.00 1.00 H new ATOM 0 HE2 TYR A 1 -6.859 -0.209 0.173 1.00 1.00 H new ATOM 0 HH TYR A 1 -8.998 -0.195 0.816 1.00 1.00 H new ATOM 22 N GLY A 2 -3.739 -3.560 -2.106 1.00 1.00 N ATOM 23 CA GLY A 2 -2.876 -3.116 -3.233 1.00 1.00 C ATOM 24 C GLY A 2 -2.848 -1.587 -3.282 1.00 1.00 C ATOM 25 O GLY A 2 -2.657 -0.994 -4.325 1.00 1.00 O ATOM 0 H GLY A 2 -4.520 -2.941 -1.888 1.00 1.00 H new ATOM 0 HA2 GLY A 2 -1.866 -3.505 -3.107 1.00 1.00 H new ATOM 0 HA3 GLY A 2 -3.255 -3.514 -4.174 1.00 1.00 H new ATOM 29 N GLY A 3 -3.039 -0.945 -2.163 1.00 1.00 N ATOM 30 CA GLY A 3 -3.024 0.545 -2.146 1.00 1.00 C ATOM 31 C GLY A 3 -1.731 1.039 -1.494 1.00 1.00 C ATOM 32 O GLY A 3 -1.291 2.146 -1.729 1.00 1.00 O ATOM 0 H GLY A 3 -3.205 -1.388 -1.259 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.101 0.931 -3.163 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.887 0.921 -1.596 1.00 1.00 H new ATOM 36 N PHE A 4 -1.117 0.226 -0.679 1.00 1.00 N ATOM 37 CA PHE A 4 0.146 0.650 -0.016 1.00 1.00 C ATOM 38 C PHE A 4 1.255 -0.370 -0.287 1.00 1.00 C ATOM 39 O PHE A 4 2.402 -0.019 -0.478 1.00 1.00 O ATOM 40 CB PHE A 4 -0.184 0.701 1.477 1.00 1.00 C ATOM 41 CG PHE A 4 -0.937 -0.547 1.872 1.00 1.00 C ATOM 42 CD1 PHE A 4 -0.235 -1.722 2.172 1.00 1.00 C ATOM 43 CD2 PHE A 4 -2.335 -0.531 1.937 1.00 1.00 C ATOM 44 CE1 PHE A 4 -0.933 -2.878 2.539 1.00 1.00 C ATOM 45 CE2 PHE A 4 -3.032 -1.687 2.304 1.00 1.00 C ATOM 46 CZ PHE A 4 -2.331 -2.861 2.604 1.00 1.00 C ATOM 0 H PHE A 4 -1.436 -0.714 -0.444 1.00 1.00 H new ATOM 0 HA PHE A 4 0.502 1.611 -0.386 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.733 0.784 2.060 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.783 1.585 1.697 1.00 1.00 H new ATOM 0 HD1 PHE A 4 0.844 -1.735 2.120 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -2.876 0.374 1.704 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -0.393 -3.784 2.772 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -4.111 -1.674 2.356 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.869 -3.754 2.886 1.00 1.00 H new ATOM 56 N MET A 5 0.922 -1.632 -0.307 1.00 1.00 N ATOM 57 CA MET A 5 1.958 -2.672 -0.567 1.00 1.00 C ATOM 58 C MET A 5 2.737 -2.336 -1.841 1.00 1.00 C ATOM 59 O MET A 5 3.823 -1.795 -1.722 1.00 1.00 O ATOM 60 CB MET A 5 1.175 -3.974 -0.743 1.00 1.00 C ATOM 61 CG MET A 5 0.971 -4.636 0.621 1.00 1.00 C ATOM 62 SD MET A 5 1.929 -6.170 0.695 1.00 1.00 S ATOM 63 CE MET A 5 1.194 -6.966 -0.754 1.00 1.00 C ATOM 64 OXT MET A 5 2.232 -2.626 -2.914 1.00 1.00 O ATOM 0 H MET A 5 -0.022 -1.988 -0.155 1.00 1.00 H new ATOM 0 HA MET A 5 2.687 -2.741 0.240 1.00 1.00 H new ATOM 0 HB2 MET A 5 0.210 -3.771 -1.208 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.714 -4.648 -1.409 1.00 1.00 H new ATOM 0 HG2 MET A 5 1.285 -3.960 1.416 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.086 -4.847 0.781 1.00 1.00 H new ATOM 0 HE1 MET A 5 1.206 -8.048 -0.620 1.00 1.00 H new ATOM 0 HE2 MET A 5 0.165 -6.626 -0.873 1.00 1.00 H new ATOM 0 HE3 MET A 5 1.768 -6.704 -1.643 1.00 1.00 H new TER 74 MET A 5