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Automatic model building performed by phenix.autobuild successfully fit 70% of the protein residues.
US did the model building, performed the simulations and did the analysis.
For all structures, initial refinement was carried out in CNS 1.3 (Brünger et al., 1998) and later in Phenix (Afonine et al., 2012) with model building performed in COOT (Emsley et al., 2010).
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A recent study [ 17] illustrated that the use of the individual comorbidities in model building performs better than the use of the weighted index for predicting mortality.
The partial model derived from this solution was subsequently used to phase the highest resolution datasets of the crystal form P21. Model building was performed in Coot [42], density modification was performed in Parrot [39], refinement was performed in Phenix [43], and stereochemistry was analyzed in Rampage [39].
Extensive model building was performed manually with COOT, and restrained refinement was performed using REFMAC5.
Iterative model building was performed with COOT (37) and refinement against the native 2.35 Å data was performed with BUSTER 2.10 (38).
In order to assess the predictive performance of the metabolites (and to limit potential overfitting), the model building was performed using five-fold cross-validation to evaluate the stability of the variable selection and model fit.
The MLR-GA based model building was performed using the MobyDigs [55] computer program.
Manual model building was performed with COOT (Emsley et al., 2010).
To determine 3D structure of the recombinant protein, model building was performed in MODELLER9v13 program.
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