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5, "literal_residue_name_template_available": true, "literal_template_name": "ALA", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "ALA", "residue_number": 14, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 8, "literal_residue_name_template_available": true, "literal_template_name": "LEU", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "LEU", "residue_number": 15, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 12, "literal_residue_name_template_available": true, "literal_template_name": "TYR", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "TYR", "residue_number": 16, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 8, "literal_residue_name_template_available": true, "literal_template_name": "LEU", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "LEU", "residue_number": 17, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 7, "literal_residue_name_template_available": true, "literal_template_name": "VAL", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "VAL", "residue_number": 18, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 6, "literal_residue_name_template_available": true, "literal_template_name": "CYS", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "CYS", "residue_number": 19, "variant_evidence": { "graph_disulfide_partner": { "chain": "A", "residue_name": "CYS", "residue_number": 20 }, "interpretation": "CYX is a disulfide-cysteine candidate; exact residue-template matching remains unresolved." }, "variant_template_candidates_available": [ "CYX" ] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 4, "literal_residue_name_template_available": true, "literal_template_name": "GLY", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "GLY", "residue_number": 20, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 9, "literal_residue_name_template_available": true, "literal_template_name": "GLU", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "GLU", "residue_number": 21, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 11, "literal_residue_name_template_available": true, "literal_template_name": "ARG", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "ARG", "residue_number": 22, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 4, "literal_residue_name_template_available": true, "literal_template_name": "GLY", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "GLY", "residue_number": 23, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 11, "literal_residue_name_template_available": true, "literal_template_name": "PHE", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "PHE", "residue_number": 24, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 11, "literal_residue_name_template_available": true, "literal_template_name": "PHE", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "PHE", "residue_number": 25, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 12, "literal_residue_name_template_available": true, "literal_template_name": "TYR", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "TYR", "residue_number": 26, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 7, "literal_residue_name_template_available": true, "literal_template_name": "THR", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "THR", "residue_number": 27, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": false, "exact_template_match_established": false, "graph_atom_count": 7, "literal_residue_name_template_available": true, "literal_template_name": "PRO", "modified_site": false, "ordinary_residue_template_covers_attached_conjugate": null, "residue_name": "PRO", "residue_number": 28, "variant_evidence": null, "variant_template_candidates_available": [] }, { "chain": "B", "custom_conjugate_parameters_required": true, "exact_template_match_established": false, "graph_atom_count": 10, "literal_residue_name_template_available": true, "literal_template_name": "LYS", "modified_site": true, "ordinary_residue_template_covers_attached_conjugate": false, "residue_name": "LYS", "residue_number": 29, "variant_evidence": null, "variant_template_candidates_available": [] } ], "residues_with_literal_template_names": 48, "termini_and_charge_compatibility": "unresolved for the source-derived neutral graph and intended physiological charge states" }, "nagl_model_size_domain": { "current_graph_atoms_after_hydrogen_expansion": 968, "current_graph_heavy_atoms": 507, "published_peptide_training_context": { "interpretation": "This describes the peptide training subset; the model also uses non-peptide training datasets.", "training_peptide_fragment_count": 22690, "training_peptide_fragments": "1-4 amino-acid residues" }, "published_test_heavy_atom_distribution": { "80_to_89_heavy_atoms": 2, "90_or_more_heavy_atoms": 0, "highest_test_heavy_atom_bin": "80-89" }, "published_test_total_atom_count_highest_bin": "160-169", "source": "https://docs.openforcefield.org/projects/nagl-models/en/stable/models/openff-gnn-am1bcc-1.0.0/", "whole_graph_nagl_use": "extrapolation beyond the published test heavy-atom size coverage" }, "not_established": [ "exact Amber residue-template matching or terminal-template compatibility", "physiological protonation microstate or charge-state compatibility", "partial charges or validated cross-boundary force-field terms", "custom parameters for PHEB1, LYSB29, or the mapped conjugate fragments", "unique B29 coordinate-based atom mapping; the source graph preserves its documented mapping ambiguity", "complete stereochemistry or coordinate-based geometry validation", "an OpenMM System, simulation-ready topology, or molecular dynamics result", "binding pose, affinity, pharmacological efficacy, or clinical inference" ], "schema": "dia-health-one.nnc2215-hybrid-feasibility.v1", "scope": "Amber template-name and source-provenance feasibility inventory only", "software": { "locked_package_artifacts": { "ambertools": { "filename": "ambertools-26.0-cuda_None_nompi_py312h52216ed_100.conda", "md5": "b1ece4272978a9c2e5e261fd57c36222" }, "openff-forcefields": { "filename": "openff-forcefields-2026.09.0-pyhd8ed1ab_0.conda", "md5": "e153131b1f6f1b5748128903dd397eb2" }, "openff-interchange": { "filename": "openff-interchange-0.5.5-pyh6e64f1f_0.conda", "md5": "2b2d42dca9f32bc37cecd64c1a7e9691" }, "openff-nagl": { "filename": "openff-nagl-0.6.1-pyhb28b8f6_1.conda", "md5": "290a67976c9d9c019d409ffbafcdf90b" }, "openff-nagl-models": { "filename": "openff-nagl-models-2026.09.0-pyhd8ed1ab_0.conda", "md5": "b2ca7b9799b385ab37ee1b69b221d281" }, "openff-toolkit": { "filename": "openff-toolkit-0.19.0-pyhd8ed1ab_1.conda", "md5": "7e9b580dfa34b8bb4fde2bf80b409328" }, "openff-units": { "filename": "openff-units-0.4.0-pyhac95a24_1.conda", "md5": "dfe3a840e8372cab543ccbc80054e542" }, "openmm": { "filename": "openmm-8.6.1-py312h381a2f6_0_khronos.conda", "md5": "c40923f1bfb9f33e6ff346455c20c2de" }, "python": { "filename": "python-3.12.15-hd05a0c4_2_cpython.conda", "md5": "12831d178a990fa6feec258e45b23056" }, "rdkit": { "filename": "rdkit-2026.03.1-py312h7e68b95_0.conda", "md5": "35d80006e89b60221990a17af73ac17e" } }, "locked_package_versions": { "ambertools": "26.0", "openff-forcefields": "2026.09.0", "openff-interchange": "0.5.5", "openff-nagl": "0.6.1", "openff-nagl-models": "2026.09.0", "openff-toolkit": "0.19.0", "openff-units": "0.4.0", "openmm": "8.6.1", "python": "3.12.15", "rdkit": "2026.03.1" }, "nagl_model": "openff-gnn-am1bcc-1.0.0.pt", "openmm_amber_xml_root": "amber14-all.xml", "python_version": "3.12.15", "sage_force_field": "openff-2.3.0.offxml" } }