Fig. 4

Comparison of the variations in spectrophore values resulting from molecular flexibility or molecular variability. The top figure shows the average of the normalized spectrophore values calculated across the different conformations of each molecule (yellow) or across molecules (blue). The colored areas indicate the average value ± one standard deviation. The bottom figure shows the same, but on the corresponding normalized spectrophore values. Focusing on the normalized values, the average standard deviation of the spectrophore values across conformations was 0.37, while the corresponding value across molecules was 0.57