Table 2 The PDB.Chains used in the analyses with Rosetta were the same indicated in Table 1

From: Pyruvate dehydrogenase operates as an intramolecular nitroxyl generator during macrophage metabolic reprogramming

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.

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Table 2 The PDB.Chains used in the analyses with Rosetta were the same indicated in Table 1

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