Structure predictions (models) of vaccinia virus E2 October 2021 - Stephen C. Graham === *** Target sequence *** Models were generated using the sequence of E2 from Vaccinia virus strain Western Reserve (UniProt ID P21604) before deposition of the E2 crystal structure to the PDB. => The sequence used is in the file VACV_E2.fasta Note that for the RoseTTAFold models the C-terminal lysine residue of E2 was accidentally omitted from the target sequence and is thus missing in the models. *** AlphaFold2 models *** AlphaFold2 was installed locally (on an Ubuntu 18.04 server) using the version available from https://github.com/deepmind/alphafold.git. The models were generated on 02 September 2021 using the latest AlphaFold2 release available at that time. => Top 5 models are files ranked_0.pdb to ranked_4.pdb => The pLDDT scores for each model were converted to approximate atomic displacement parameters, for use in molecular replacement, using phenix.voyager.lddt_to_bfactors (Phenix version phenix-dev-4340). These files are ranked_lddt_as_B_0.pdb to ranked_lddt_as_B_4.pdb => The ensembles of the ring and head domains from the top 5 models with pLDDT scores converted to B factors used for molecular replacement are ranked_lddt_as_B_ring_all.pdb and ranked_lddt_as_B_head_all.pdb *** RoseTTAFold models *** RoseTTAFold models were generated using the Robetta server (https://robetta.bakerlab.org/) on 20 June 2021. => Top 5 models are in the multi-model file RoseTTAFold_multimodel.pdb => The RMSD scores for each model were converted to approximate atomic displacement parameters, for use in molecular replacement, using phenix.voyager.rmsd_to_bfactors (Phenix version phenix-dev-4340). These files are RoseTTAFold_model_1_rmsd_as_B.pdb to RoseTTAFold_model_5_rmsd_as_B.pdb => The ensembles of the ring and head domains from the top 5 models with pLDDT scores converted to B factors used for molecular replacement are RoseTTAFold_multimodel_rmsd_as_B_ring_ensemble.pdb and RoseTTAFold_multimodel_rmsd_as_B_head_ensemble.pdb