Fig. 6.

RosettaLigand flexible-backbone protocols can recapitulate backbone conformational shift. (A) 2.5 Å magnitude shift in backbone conformation between the ‘closed’ and ‘opened’ confirmations of the 1m4w wild-type and designed protein, respectively. (B) When the W20 and V48 sequence positions are substituted onto an ‘open’ backbone conformation (light gray), RosettaLigand, using flexible-backbone protocols, recovers the ‘closed’ configuration (dark gray). (C) Likewise, substituting R20 and L48 onto a ‘closed’ backbone will result in a ‘re-open’ conformation.