Table 2.
The PDB.Chains used in the analyses with Rosetta were the same indicated in Table 1
| INTERFACEANALYZER APP | WT.A_B | WT.AB_E | C484.sulfinamide.A_B | C484.sulfinamide.AB_E |
|---|---|---|---|---|
| complex_normalized | 0829 | 0921 | 0878 | 0932 |
| dG_separated | −164,508 | −14.133 | −157.316 | −14.048 |
| dG_separated/dSASAx100 | −2066 | −1.237 | −1.975 | −1.235 |
| dSASA_hphobic | 4412,5 | 631.604 | 4.469.150 | 621.870 |
| dSASA_int | 7962,872 | 1.142.113 | 7.967.294 | 1.137.917 |
| dSASA_polar | 3550,372 | 510.508 | 3.498.144 | 516.047 |
| delta_unsatHbonds | 34 | 3.000 | 33.000 | 1.000 |
| dslf_fa13 | 1139 | 1.139 | 1.139 | 1.139 |
| fa_atr | −6083,011 | −6.081.043 | −6.096.449 | −6.096.449 |
| fa_dun | 2707,8 | 2.707.800 | 2.712.322 | 2.712.322 |
| fa_elec | −1566,988 | −1.567.587 | −1.562.165 | −1.562.165 |
| fa_intra_rep | 12,356 | 12.357 | 12.705 | 12.705 |
| fa_intra_sol_xover4 | 215,991 | 215.991 | 216.419 | 216.419 |
| fa_rep | 5734,169 | 5.732.690 | 7.159.078 | 7.159.078 |
| fa_sol | 3821,65 | 3.816.065 | 3.828.241 | 3.828.241 |
| hbond_E_fraction | 0242 | 0204 | 0257 | 0205 |
| hbond_bb_sc | −150,436 | −150.436 | −150.722 | −150.722 |
| hbond_lr_bb | −238,149 | −238.149 | −238.149 | −238.149 |
| hbond_sc | −78,691 | −78.691 | −77.714 | −77.714 |
| hbond_sr_bb | −287,354 | −287.354 | −287.354 | −287.354 |
| hbonds_int | 43 | 4.000 | 42.000 | 4.000 |
| lk_ball_wtd | −61,909 | −61.907 | −63.055 | −63.055 |
| nres_all | 940 | 991.000 | 940.000 | 991.000 |
| nres_int | 274 | 51.000 | 274.000 | 51.000 |
| omega | 137,884 | 167.863 | 167.863 | 167.863 |
| p_aa_pp | −168,903 | −167.453 | −167.453 | −167.453 |
| packstat | 0636 | 0513 | 0618 | 0618 |
| per_residue_energy_int | 0,39 | 0826 | 0424 | 0857 |
| pro_close | 684,611 | 684.611 | 684.611 | 684.611 |
| rama_prepro | 159,539 | 170.234 | 170.234 | 170.234 |
| ref | 453,216 | 453.216 | 453.216 | 453.216 |
| sc_value | 0666 | 0491 | 0656 | 0489 |
| side1_normalized | 0249 | −0212 | 0322 | −0159 |
| side1_score | 34,109 | −6.157 | 44.114 | −4.615 |
| side2_normalized | 0531 | 2.195 | 0526 | 2.197 |
| side2_score | 72,793 | 48.285 | 72.095 | 48.342 |
A list of the energy terms taken from https://www.rosettacommons.org/docs/latest/application_documentation/analysis/interface-analyzer follows. Energy term abbreviation meanings: dslf_fa13 indicates disulfide geometry potential; fa_atr indicates Lennard-Jones attractive between atoms in different residues; fa_dun indicates the internal energy of sidechain rotamers; fa_elec indicates coulombic electrostatic potential with a distance-dependent dielectric; fa_intra_rep indicates Lennard-Jones repulsive between atoms in the same residue; fa_rep indicates Lennard-Jones repulsive between atoms in different residues; fa_sol indicates Lazaridis-Karplus solvation energy; hbond_bb_sc indicates sidechain-backbone hydrogen bond energy; hbond_lr_bb indicates backbone–backbone hbonds distant in primary sequence; hbond_sc indicates sidechain–sidechain hydrogen bond energy; hbond_sr_bb indicates backbone–backbone hbonds close in primary sequence; pro_close indicates Proline ring closure energy and energy of psi angle of preceding residue; rama indicates Ramachandran preferences; ref indicates reference energy for each amino acid; complex_normalized indicates the average energy of a residue in the entire complex; dG_separated, reported in bold characters, indicates the change in Rosetta energy when the interface forming chains are separated (binding energy), versus when they are complexed. dSASA_int, indicates the solvent accessible area buried at the interface, in square Angstroms. dG_separated/dSASAx100, separated binding energy per unit interface area × 100 to make units fit in score file. Scaling by dSASA controls for large interfaces having more energy; delta_unsatHbonds indicates the number of buried, unsatisfied hydrogen bonds at the interface; hbond_E_fraction indicates the amount of interface energy (dG_separated) accounted for by cross interface H-bonds; hbonds_int indicates the total cross-interface hydrogen bonds found; nres_all indicates the total number of residues in the entire complex; nres_int indicates the number of residues at the interface; per_residue_energy_int; indicates the average energy of each residue at the interface; side1_score indicates the energy of one side of the interface; side2_score indicates the energy of the other side of the interface; side1_normalized indicates the average per-residue energy on one side of the interface; side2_normalized indicates the average per-residue energy on the other side of the interface. Rosetta energy terms are expressed in Rosetta Energy Units (REU) according to https://www.rosettacommons.org/docs/latest/rosetta_basics/Units-in-Rosetta.