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Blind set prediction. A blind test confirms that this procedure correctly predicts structures not in the training ensemble. Comparisons of the predicted conformations by the MD simulations (red) to the X-ray structure (cyan) for the wild peptide (KVAELVHFL) and the two heteroclitic analogs, KVAEIVHFL and KVAELVWFL. The center residue of each peptide is marked by an arrow.
