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+ -122:sc= 0.0976 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -145:sc= 0 (180deg=-1.39!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.978 4.565 2.073 1.00 0.00 N ATOM 2 CA TYR A 1 1.067 3.965 1.063 1.00 0.00 C ATOM 3 C TYR A 1 1.754 3.835 -0.293 1.00 0.00 C ATOM 4 O TYR A 1 2.895 4.263 -0.465 1.00 0.00 O ATOM 5 CB TYR A 1 -0.174 4.851 0.937 1.00 0.00 C ATOM 6 CG TYR A 1 -1.347 4.160 0.282 1.00 0.00 C ATOM 7 CD1 TYR A 1 -2.046 3.156 0.940 1.00 0.00 C ATOM 8 CD2 TYR A 1 -1.750 4.509 -1.001 1.00 0.00 C ATOM 9 CE1 TYR A 1 -3.115 2.520 0.337 1.00 0.00 C ATOM 10 CE2 TYR A 1 -2.817 3.878 -1.610 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.497 2.885 -0.937 1.00 0.00 C ATOM 12 OH TYR A 1 -4.560 2.254 -1.540 1.00 0.00 O ATOM 0 H1 TYR A 1 2.084 3.912 2.876 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.908 4.738 1.642 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.579 5.465 2.409 1.00 0.00 H new ATOM 0 HA TYR A 1 0.786 2.963 1.389 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -0.471 5.190 1.930 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.082 5.740 0.360 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.750 2.868 1.938 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.220 5.287 -1.531 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.649 1.741 0.861 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.117 4.161 -2.608 1.00 0.00 H new ATOM 0 HH TYR A 1 -4.699 2.630 -2.434 1.00 0.00 H new ATOM 24 N GLY A 2 1.047 3.247 -1.250 1.00 0.00 N ATOM 25 CA GLY A 2 1.593 3.072 -2.578 1.00 0.00 C ATOM 26 C GLY A 2 1.014 1.864 -3.288 1.00 0.00 C ATOM 27 O GLY A 2 0.579 1.961 -4.436 1.00 0.00 O ATOM 0 H GLY A 2 0.101 2.887 -1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.396 3.966 -3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.676 2.966 -2.511 1.00 0.00 H new ATOM 31 N GLY A 3 1.004 0.725 -2.605 1.00 0.00 N ATOM 32 CA GLY A 3 0.467 -0.487 -3.198 1.00 0.00 C ATOM 33 C GLY A 3 1.160 -1.741 -2.700 1.00 0.00 C ATOM 34 O GLY A 3 1.457 -2.643 -3.483 1.00 0.00 O ATOM 0 H GLY A 3 1.357 0.618 -1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.598 -0.554 -2.976 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.564 -0.430 -4.282 1.00 0.00 H new ATOM 38 N PHE A 4 1.417 -1.801 -1.397 1.00 0.00 N ATOM 39 CA PHE A 4 2.077 -2.959 -0.805 1.00 0.00 C ATOM 40 C PHE A 4 1.083 -4.089 -0.564 1.00 0.00 C ATOM 41 O PHE A 4 1.431 -5.267 -0.652 1.00 0.00 O ATOM 42 CB PHE A 4 2.766 -2.585 0.511 1.00 0.00 C ATOM 43 CG PHE A 4 2.100 -1.472 1.273 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.019 -1.729 2.099 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.564 -0.172 1.164 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.410 -0.706 2.803 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.959 0.855 1.864 1.00 0.00 C ATOM 48 CZ PHE A 4 0.881 0.587 2.686 1.00 0.00 C ATOM 0 H PHE A 4 1.179 -1.064 -0.733 1.00 0.00 H new ATOM 0 HA PHE A 4 2.833 -3.302 -1.511 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.808 -3.469 1.148 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.795 -2.296 0.298 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.648 -2.739 2.195 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.408 0.042 0.525 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.433 -0.918 3.444 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.328 1.865 1.769 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.408 1.387 3.236 1.00 0.00 H new ATOM 58 N MET A 5 -0.156 -3.723 -0.260 1.00 0.00 N ATOM 59 CA MET A 5 -1.204 -4.705 -0.005 1.00 0.00 C ATOM 60 C MET A 5 -1.552 -5.468 -1.279 1.00 0.00 C ATOM 61 O MET A 5 -2.653 -6.055 -1.334 1.00 0.00 O ATOM 62 CB MET A 5 -2.456 -4.018 0.544 1.00 0.00 C ATOM 63 CG MET A 5 -2.171 -3.025 1.658 1.00 0.00 C ATOM 64 SD MET A 5 -2.190 -1.315 1.087 1.00 0.00 S ATOM 65 CE MET A 5 -3.941 -0.955 1.156 1.00 0.00 C ATOM 66 OXT MET A 5 -0.721 -5.472 -2.212 1.00 0.00 O ATOM 0 H MET A 5 -0.461 -2.753 -0.184 1.00 0.00 H new ATOM 0 HA MET A 5 -0.831 -5.412 0.736 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.962 -3.500 -0.271 1.00 0.00 H new ATOM 0 HB3 MET A 5 -3.144 -4.778 0.915 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.912 -3.148 2.448 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.198 -3.247 2.097 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.208 -0.288 0.336 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.507 -1.882 1.068 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.177 -0.475 2.106 1.00 0.00 H new TER 76 MET A 5