Table 1. Evaluations of the molecular models generated for PPOs [23], [32], [34].

protein model	PPO-1	PPO-2	PPO-6	PPO-7
sequence identity [%] compared to the template	58	59	50	53
RMSD [Å] of the generated modela	0.492	0.544	0.601	0.538
starting amino acid for modeling	D95	D92	D90	A89
ending amino acid for modeling	Y424	Y421	Y430	Y433
KoBa potential energy [kcal/mol]	−6259	−6548	−5555	−7160
Clash scoreb	8.29	5.93	10.9	9.15
Outliersc [%]	0.30	1.22	1.99	2.62
Favoredd [%]	95.43	95.73	93.45	94.75
Poor rotamers [%]	2.11	0.71	0.99	1.69
Bond length/bond anglese [%]	0	0	0	0
Cβf	0	0	0	0
Molprobibty scores [%]	75	92	77	75

^aRMSD was calculated with the UCSF-chimera molecular modeling program [37] using all Cα atoms for calculation.

^bNumber of clashes per 1000 atoms.

^cPercentage of residues with phi-psi angle combinations that lie in the disallowed region of the Ramachandran plot.

^dPercentage of residues with phi-psi angle combinations that lie in the favored region of the Ramachandran plot.

^ePercentage of backbone bond length/bond angles >4 standard deviations from the accepted values.

^fNumber of residues with Cβ deviations ±0.25 Å.