G:/Supplementary material for PM6-ORG/Compare PM6-ORG and PDB protein geometries/Compare (all) Barnase

Compare "Barnase (1A2P) PM6-ORG geometry.arc" and "Barnase (1A2P) PDB geometry.arc"

Date:     Jul 12 2023 10:02
No. atoms:      2102
Formula:     C547H1104N150O301
GEO_DAT:      -18990.956 kcal/mol
GEO_REF:      -17527.478 kcal/mol
RMSD: 1.273Å Diff: 2239.839Å
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