notes.txt

Probably the best current experimental data covering the receptor binding domain - ACE2 complex.

Changes and notes:

- N-terminus of chain A could be extended by 2 residues if enthusiastic
- clear evidence for N-linked glycan at Asn A53 - added stem GlcNAc
- extended N-linked glycan by one GlcNAc at Asn A90
- extended N-linked glycan by one GlcNAc at Asn A546
- glycan at Asn E343 shows clear evidence of a core fucose - added this and a second GlcNAc
- backwards His 374 (zinc binding site)
- ion (chloride?) between Arg169 and Trp477

- Various local corrections:
  - Ramachandran favoured increased from 96.44 to 98.09% (mostly peptide bond flips)
  - Rotamer outliers reduced from 4.6 to 0.57% (some of these - e.g. Arg A245 play important structural roles)
  - clashscore down from 5.07 to 0.71
  - overall MolProbity score reduced from 2.01 to 0.73

- R-factors increased slightly, but tightened (0.196/0.238 original, 0.210/0.241 after)