USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=2 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+ 149:sc= 0.04 (180deg=-0.000705) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.246 3.949 2.508 1.00 0.00 N ATOM 2 CA TYR A 1 0.577 3.507 1.255 1.00 0.00 C ATOM 3 C TYR A 1 1.544 3.523 0.075 1.00 0.00 C ATOM 4 O TYR A 1 2.690 3.952 0.201 1.00 0.00 O ATOM 5 CB TYR A 1 -0.603 4.439 0.977 1.00 0.00 C ATOM 6 CG TYR A 1 -1.641 3.843 0.055 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.527 2.873 0.506 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.734 4.250 -1.270 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.475 2.325 -0.338 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.677 3.708 -2.120 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.545 2.746 -1.649 1.00 0.00 C ATOM 12 OH TYR A 1 -4.489 2.204 -2.492 1.00 0.00 O ATOM 0 H1 TYR A 1 0.554 4.423 3.122 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.639 3.122 3.002 1.00 0.00 H new ATOM 0 H3 TYR A 1 2.014 4.611 2.277 1.00 0.00 H new ATOM 0 HA TYR A 1 0.228 2.482 1.381 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.077 4.703 1.922 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.229 5.364 0.539 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -2.474 2.542 1.533 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.056 5.004 -1.642 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -4.157 1.571 0.028 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -2.734 4.035 -3.148 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.406 2.609 -3.380 1.00 0.00 H new ATOM 24 N GLY A 2 1.068 3.055 -1.072 1.00 0.00 N ATOM 25 CA GLY A 2 1.890 3.022 -2.264 1.00 0.00 C ATOM 26 C GLY A 2 1.519 1.883 -3.194 1.00 0.00 C ATOM 27 O GLY A 2 1.797 1.938 -4.393 1.00 0.00 O ATOM 0 H GLY A 2 0.122 2.696 -1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.791 3.968 -2.796 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.937 2.926 -1.977 1.00 0.00 H new ATOM 31 N GLY A 3 0.887 0.849 -2.645 1.00 0.00 N ATOM 32 CA GLY A 3 0.485 -0.288 -3.453 1.00 0.00 C ATOM 33 C GLY A 3 1.119 -1.588 -2.995 1.00 0.00 C ATOM 34 O GLY A 3 1.290 -2.513 -3.789 1.00 0.00 O ATOM 0 H GLY A 3 0.647 0.779 -1.656 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.600 -0.387 -3.419 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.756 -0.103 -4.492 1.00 0.00 H new ATOM 38 N PHE A 4 1.465 -1.663 -1.713 1.00 0.00 N ATOM 39 CA PHE A 4 2.078 -2.866 -1.161 1.00 0.00 C ATOM 40 C PHE A 4 1.015 -3.888 -0.774 1.00 0.00 C ATOM 41 O PHE A 4 1.204 -5.093 -0.945 1.00 0.00 O ATOM 42 CB PHE A 4 2.945 -2.528 0.054 1.00 0.00 C ATOM 43 CG PHE A 4 2.375 -1.455 0.939 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.407 -1.756 1.884 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.815 -0.145 0.830 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.887 -0.771 2.701 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.300 0.843 1.645 1.00 0.00 C ATOM 48 CZ PHE A 4 1.334 0.530 2.582 1.00 0.00 C ATOM 0 H PHE A 4 1.332 -0.908 -1.040 1.00 0.00 H new ATOM 0 HA PHE A 4 2.714 -3.299 -1.933 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.090 -3.432 0.645 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.929 -2.213 -0.293 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.055 -2.772 1.983 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.569 0.106 0.099 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.132 -1.018 3.432 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.652 1.860 1.550 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.929 1.302 3.220 1.00 0.00 H new ATOM 58 N MET A 5 -0.104 -3.397 -0.254 1.00 0.00 N ATOM 59 CA MET A 5 -1.203 -4.265 0.156 1.00 0.00 C ATOM 60 C MET A 5 -1.853 -4.929 -1.053 1.00 0.00 C ATOM 61 O MET A 5 -3.024 -5.347 -0.939 1.00 0.00 O ATOM 62 CB MET A 5 -2.250 -3.465 0.933 1.00 0.00 C ATOM 63 CG MET A 5 -1.686 -2.733 2.141 1.00 0.00 C ATOM 64 SD MET A 5 -2.968 -2.208 3.296 1.00 0.00 S ATOM 65 CE MET A 5 -3.599 -0.751 2.466 1.00 0.00 C ATOM 66 OXT MET A 5 -1.185 -5.026 -2.104 1.00 0.00 O ATOM 0 H MET A 5 -0.275 -2.402 -0.106 1.00 0.00 H new ATOM 0 HA MET A 5 -0.795 -5.043 0.801 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.712 -2.740 0.263 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.039 -4.141 1.264 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.981 -3.383 2.658 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.127 -1.860 1.804 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.401 -0.313 3.060 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.796 -0.024 2.347 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.985 -1.029 1.485 1.00 0.00 H new TER 76 MET A 5