Comparisons between MD simulations of folded P1 with TF in Touching Complex (TC), and Hugging Complexes (HCs).

<p><b>A.</b> Contact probabilities of TF residues with P1 in four TF-P1 Touching and Hugging Complexes. The barcode plots the hydrophobicity map of TF: color-scaled from red (hydrophilic) to green (hydrophobic). <b>B.</b> Corresponding contact probabilities of P1 residues with TF plotted in the same order of panels. The secondary structure of P1 is represented on the x-axis: orange regions for <i>β</i>–strands, indigo for <i>α</i>–helices, iceblue for turns, dark blue for bends, and the rest represents coils. <b>C.</b> Distributions of the number of intact PF-contacts in folded P1. <b>D.</b> Distributions of the number of TF-P1 contacts (left panel) and TF-P1 COM distance (right panel), in Touching Complexes(black lines) and Hugging Complexes (blue lines), respectively. <b>E.</b> Visualization of the interaction sites on TF’s surface the P1 in the TC, colored from red (least likely) to blue (most likely). <b>F.</b> Representative final TC conformation, with P1 shown in transparent white colored wire-mesh. <b>G.</b> Representative final HC conformation.