diff --git a/layer2/AtomInfo.cpp b/layer2/AtomInfo.cpp index 244ce1b73..d378cf529 100644 --- a/layer2/AtomInfo.cpp +++ b/layer2/AtomInfo.cpp @@ -561,6 +561,10 @@ int AtomInfoKnownPolymerResName(const char *resn) int AtomInfoKnownNucleicResName(const char *resn) { + if (AtomInfoKnownPNAResName(resn)) { + return true; + } + if (resn[0] == 'D') { // Deoxy ribonucleotide ++resn; @@ -580,6 +584,13 @@ int AtomInfoKnownNucleicResName(const char *resn) return false; } +int AtomInfoKnownPNAResName(const char *resn) +{ + static const std::unordered_set pna_names = { + "APN", "CPN", "GPN", "TPN", "IPN"}; + return pna_names.count(resn); +} + int AtomInfoKnownProteinResName(const char *resn) { switch (resn[0]) { diff --git a/layer2/AtomInfo.h b/layer2/AtomInfo.h index fd7a24800..a51e234cf 100644 --- a/layer2/AtomInfo.h +++ b/layer2/AtomInfo.h @@ -446,6 +446,20 @@ int AtomInfoKnownWaterResName(PyMOLGlobals * G, const char *resn); int AtomInfoKnownPolymerResName(const char *resn); int AtomInfoKnownProteinResName(const char *resn); int AtomInfoKnownNucleicResName(const char *resn); +int AtomInfoKnownPNAResName(const char *resn); + +/** + * Check if an atom is a nucleic acid backbone trace atom. + * DNA/RNA: "P", PNA: "N4'" / "N4*" + */ +inline bool AtomInfoIsNucBackboneTrace(const char* name, int protons) +{ + using namespace std::string_view_literals; + auto sv = std::string_view(name); + + return (protons == cAN_P && sv == "P"sv) || + (protons == cAN_N && (sv == "N4'"sv || sv == "N4*"sv)); +} void AtomInfoGetPDB3LetHydroName(PyMOLGlobals * G, const char *resn, const char *iname, char *oname); #define cAIC_ct 0x0001 diff --git a/layer2/RepCartoon.cpp b/layer2/RepCartoon.cpp index a9bff6570..44c05f00a 100644 --- a/layer2/RepCartoon.cpp +++ b/layer2/RepCartoon.cpp @@ -16,6 +16,7 @@ I* Additional authors of this source file include: Z* ------------------------------------------------------------------- */ +#include #include #include #include @@ -38,6 +39,7 @@ Z* ------------------------------------------------------------------- #include "CoordSet.h" #include "AtomIterators.h" +#include "AtomNeighbors.h" enum { CARTOON_CYLINDRICAL_HELICES_CURVED = 1, @@ -288,6 +290,54 @@ void RepCartoon::render(RenderInfo* info) #define NUCLEIC_NORMAL1 "C3*" #define NUCLEIC_NORMAL2 "C3'" +struct BondPathStep { + const char* name; + const char* name_alt; // e.g. star variant, or nullptr + int protons; +}; + +/** + * @brief follows a bond path from `start` through atoms matching the given + * names. Each step finds a bonded neighbor matching name/name_alt that hasn't + * been visited. + * @param obj of atoms whose bonds are followed + * @param start index of starting atom + * @param steps sequence of Bond paths to navigate + * @param marked per-atom flags for atoms already claimed by a ring; skipped + * during traversal + * @return the atom index at the end of the path, or -1 if not found. + */ +template +static int FollowBondPath(const ObjectMolecule* obj, int start, + const std::array& steps, const int* marked) +{ + auto* atomInfo = obj->AtomInfo.data(); + int prev = -1; + int cur = start; + + for (const auto& step : steps) { + int next = -1; + for (const auto& nbr : AtomNeighbors(obj, cur)) { + if (nbr.atm != prev && atomInfo[nbr.atm].protons == step.protons && + (!marked || !marked[nbr.atm])) { + auto aname = LexStr(obj->G, atomInfo[nbr.atm].name); + if (WordMatchExact(obj->G, step.name, aname, 1) || + (step.name_alt && + WordMatchExact(obj->G, step.name_alt, aname, 1))) { + next = nbr.atm; + break; + } + } + } + if (next < 0) { + return -1; + } + prev = cur; + cur = next; + } + return cur; +} + #define MAX_RING_ATOM 10 enum class ss_t { @@ -733,6 +783,30 @@ static void do_ring(PyMOLGlobals * G, nuc_acid_data *ndata, int n_atom, } } } + /* PNA: find base_at and sugar_at via N1/N9 -> C8' -> C7' -> N4' path */ + if(sugar_at < 0 && base_at < 0 && (n_atom == 5 || n_atom == 6)) { + static const std::array pna_path = {{ + {"C8'", "C8*", cAN_C}, + {"C7'", "C7*", cAN_C}, + {"N4'", "N4*", cAN_N}, + }}; + for(i = 0; i < n_atom; i++) { + a1 = atix[i]; + ai = atomInfo + a1; + if(ai->protons == cAN_N && !marked[a1] && + (WordMatchExact(G, "N1", LexStr(G, ai->name), 1) || + WordMatchExact(G, "N9", LexStr(G, ai->name), 1))) { + int n4_at = FollowBondPath(obj, a1, pna_path, marked); + if(n4_at >= 0) { + base_at = a1; + sugar_at = n4_at; + if(!nf) nf = nuc_flag[a1]; + break; + } + } + } + } + if(n_atom == 6) { for(i = 0; i < n_atom; i++) { @@ -1414,7 +1488,8 @@ static void nuc_acid(PyMOLGlobals * G, nuc_acid_data *ndata, int a, int a1, if(ndata->a2 >= 0) { if(set_flags) { - if((obj->AtomInfo[ndata->a2].protons == cAN_P) && (!nuc_flag[ndata->a2])) { + if(AtomInfoIsNucBackboneTrace(LexStr(G, obj->AtomInfo[ndata->a2].name), + obj->AtomInfo[ndata->a2].protons) && (!nuc_flag[ndata->a2])) { int *nf = nullptr; AtomInfoBracketResidueFast(G, obj->AtomInfo, obj->NAtom, ndata->a2, &st, &nd); @@ -3178,8 +3253,7 @@ void RepCartoonGeneratePASS1(PyMOLGlobals *G, RepCartoon *I, ObjectMolecule *obj } else if( !AtomInfoSameResidueP(G, last_ai, ai) && (ndata->na_mode != 1 ? - // P atom - (ai->protons == cAN_P && WordMatchExact(G, "P", ai_name, true)) : + AtomInfoIsNucBackboneTrace(ai_name, ai->protons) : // C3* C3' atom (ai->protons == cAN_C && (WordMatchExact(G, NUCLEIC_NORMAL1, ai_name, 1) || WordMatchExact(G, NUCLEIC_NORMAL2, ai_name, 1))))) { diff --git a/layer2/RepRibbon.cpp b/layer2/RepRibbon.cpp index d48c3fd1e..e20d58877 100644 --- a/layer2/RepRibbon.cpp +++ b/layer2/RepRibbon.cpp @@ -290,8 +290,8 @@ Rep *RepRibbonNew(CoordSet * cs, int state) *(v++) = *(v1++); a2 = a1; - } else if((((na_mode != 1) && (ai->protons == cAN_P) && - (WordMatchExact(G, G->lex_const.P, ai->name, true))) || + } else if((((na_mode != 1) && + AtomInfoIsNucBackboneTrace(LexStr(G, ai->name), ai->protons)) || ((na_mode == 1) && (ai->protons == cAN_C) && (WordMatchExact(G, "C4*", LexStr(G, ai->name), 1) || WordMatchExact(G, "C4'", LexStr(G, ai->name), 1)))) && @@ -654,8 +654,8 @@ void RepRibbonRenderImmediate(CoordSet * cs, RenderInfo * info) active = true; last_ai = ai; a2 = a1; - } else if((((na_mode != 1) && (ai->protons == cAN_P) && - (WordMatchExact(G, G->lex_const.P, ai->name, true))) || + } else if((((na_mode != 1) && + AtomInfoIsNucBackboneTrace(LexStr(G, ai->name), ai->protons)) || ((na_mode == 1) && (ai->protons == cAN_C) && (WordMatchExact(G, "C4*", LexStr(G, ai->name), 1) || WordMatchExact(G, "C4'", LexStr(G, ai->name), 1)))) && diff --git a/layer3/Selector.cpp b/layer3/Selector.cpp index 5bfa24fe9..3afba9094 100644 --- a/layer3/Selector.cpp +++ b/layer3/Selector.cpp @@ -1128,7 +1128,8 @@ int SelectorClassifyAtoms(PyMOLGlobals * G, int sele, int preserve, mask = 0; if(!ai->hetatm && AtomInfoKnownProteinResName(LexStr(G, ai->resn))) mask = cAtomFlag_polymer | cAtomFlag_protein; - else if(!ai->hetatm && AtomInfoKnownNucleicResName(LexStr(G, ai->resn))) + else if((!ai->hetatm || AtomInfoKnownPNAResName(LexStr(G, ai->resn))) + && AtomInfoKnownNucleicResName(LexStr(G, ai->resn))) mask = cAtomFlag_polymer | cAtomFlag_nucleic; else if(AtomInfoKnownWaterResName(G, LexStr(G, ai->resn))) mask = cAtomFlag_solvent; @@ -1321,6 +1322,7 @@ int SelectorClassifyAtoms(PyMOLGlobals * G, int sele, int preserve, } if((mask & cAtomFlag_polymer)) { + AtomInfoType *guide_atom_c3 = nullptr; ai0 = obj->AtomInfo + I->Table[a0].atom; for(aa = a0; !guide_atom && aa <= a1; aa++) { if(ai0->protons == cAN_C) { @@ -1343,11 +1345,24 @@ int SelectorClassifyAtoms(PyMOLGlobals * G, int sele, int preserve, break; } break; + case '3': + if((mask & cAtomFlag_nucleic) && !guide_atom_c3) { + switch (name[2]) { /* C3' as fallback guide for nucleic acids without C4' (PNA) */ + case '*': + case '\'': + guide_atom_c3 = ai0; + break; + } + } + break; } } } ai0++; } + if (!guide_atom && guide_atom_c3) { + guide_atom = guide_atom_c3; + } } if(guide_atom) diff --git a/testing/data/1pup.cif b/testing/data/1pup.cif new file mode 100644 index 000000000..da12f2a6a --- /dev/null +++ b/testing/data/1pup.cif @@ -0,0 +1,1586 @@ +data_1PUP +# +_entry.id 1PUP +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.381 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 1PUP pdb_00001pup 10.2210/pdb1pup/pdb +RCSB UPNA56 ? ? +WWPDB D_1000175861 ? ? +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1PUP +_pdbx_database_status.recvd_initial_deposition_date 1996-11-01 +_pdbx_database_status.deposit_site NDB +_pdbx_database_status.process_site NDB +_pdbx_database_status.SG_entry . +_pdbx_database_status.status_code_sf ? +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_nmr_data ? +_pdbx_database_status.methods_development_category ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Rasmussen, H.' 1 +'Kastrup, J.S.' 2 +# +loop_ +_citation.id +_citation.title +_citation.journal_abbrev +_citation.journal_volume +_citation.page_first +_citation.page_last +_citation.year +_citation.journal_id_ASTM +_citation.country +_citation.journal_id_ISSN +_citation.journal_id_CSD +_citation.book_publisher +_citation.pdbx_database_id_PubMed +_citation.pdbx_database_id_DOI +primary 'Crystal structure of a peptide nucleic acid (PNA) duplex at 1.7 A resolution.' Nat.Struct.Biol. 4 98 101 1997 NSBIEW +US 1072-8368 2024 ? 9033585 10.1038/nsb0297-98 +1 'A Nucleic Acid Triple Helix Formed by a Peptide Nucleic Acid-DNA Complex' Science 270 1838 1841 1995 SCIEAS +US 0036-8075 0038 ? ? ? +2 'Solution Structure of a Petide Nucleic Acid-DNA Duplex' Nat.Struct.Biol. 3 410 413 1996 NSBIEW +US 1072-8368 2024 ? ? ? +3 'NMR Solution Structure of a Peptide Nucleic Acid Complexed with RNA' Science 265 777 780 1994 SCIEAS +US 0036-8075 0038 ? ? ? +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +_citation_author.identifier_ORCID +primary 'Rasmussen, H.' 1 ? +primary 'Kastrup, J.S.' 2 ? +primary 'Nielsen, J.N.' 3 ? +primary 'Nielsen, J.M.' 4 ? +primary 'Nielsen, P.E.' 5 ? +1 'Betts, L.' 6 ? +1 'Josey, J.A.' 7 ? +1 'Veal, J.M.' 8 ? +1 'Jordan, S.R.' 9 ? +2 'Eriksson, M.' 10 ? +2 'Nielsen, P.E.' 11 ? +3 'Brown, S.C.' 12 ? +3 'Thomson, S.A.' 13 ? +3 'Veal, J.M.' 14 ? +3 'Davis, D.G.' 15 ? +# +_cell.entry_id 1PUP +_cell.length_a 17.970 +_cell.length_b 26.920 +_cell.length_c 33.780 +_cell.angle_alpha 88.20 +_cell.angle_beta 79.40 +_cell.angle_gamma 82.50 +_cell.Z_PDB 4 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 1PUP +_symmetry.space_group_name_H-M 'P -1' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 2 +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.pdbx_ec +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.details +1 polymer man 'PNA (H-P(*CPN*GPN*TPN*APN*CPN*GPN)-NH2)' 1585.633 2 ? ? ? ? +2 water nat water 18.015 82 ? ? ? ? +# +_entity_poly.entity_id 1 +_entity_poly.type polydeoxyribonucleotide +_entity_poly.nstd_linkage no +_entity_poly.nstd_monomer yes +_entity_poly.pdbx_seq_one_letter_code '(CPN)(GPN)(TPN)(APN)(CPN)(GPN)(NH2)' +_entity_poly.pdbx_seq_one_letter_code_can XXXXXXX +_entity_poly.pdbx_strand_id A,B +_entity_poly.pdbx_target_identifier ? +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 CPN n +1 2 GPN n +1 3 TPN n +1 4 APN n +1 5 CPN n +1 6 GPN n +1 7 NH2 n +# +_struct_ref.id 1 +_struct_ref.entity_id 1 +_struct_ref.db_name PDB +_struct_ref.db_code 1PUP +_struct_ref.pdbx_db_accession 1PUP +_struct_ref.pdbx_db_isoform ? +_struct_ref.pdbx_seq_one_letter_code ? +_struct_ref.pdbx_align_begin ? +# +loop_ +_struct_ref_seq.align_id +_struct_ref_seq.ref_id +_struct_ref_seq.pdbx_PDB_id_code +_struct_ref_seq.pdbx_strand_id +_struct_ref_seq.seq_align_beg +_struct_ref_seq.pdbx_seq_align_beg_ins_code +_struct_ref_seq.seq_align_end +_struct_ref_seq.pdbx_seq_align_end_ins_code +_struct_ref_seq.pdbx_db_accession +_struct_ref_seq.db_align_beg +_struct_ref_seq.pdbx_db_align_beg_ins_code +_struct_ref_seq.db_align_end +_struct_ref_seq.pdbx_db_align_end_ins_code +_struct_ref_seq.pdbx_auth_seq_align_beg +_struct_ref_seq.pdbx_auth_seq_align_end +1 1 1PUP A 1 ? 7 ? 1PUP 1 ? 7 ? 1 7 +2 1 1PUP B 1 ? 7 ? 1PUP 8 ? 14 ? 8 14 +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +APN peptide-like . 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE ? 'C11 H16 N7 O3 1' 294.290 +CPN peptide-like . 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE ? 'C10 H16 N5 O4 1' 270.265 +GPN peptide-like . 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE ? 'C11 H16 N7 O4 1' 310.289 +HOH non-polymer . WATER ? 'H2 O' 18.015 +NH2 non-polymer . 'AMINO GROUP' ? 'H2 N' 16.023 +TPN peptide-like . 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE ? 'C11 H17 N4 O5 1' 285.276 +# +_exptl.entry_id 1PUP +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number 1 +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews 2.51 +_exptl_crystal.density_percent_sol 51.01 +_exptl_crystal.description 'DERIVATIVE DATA WERE COLLECTED AT EMBL, HAMBURG AT BEAMLINE X31 TO 1.9 A RESOLUTION.' +# +_exptl_crystal_grow.crystal_id 1 +_exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' +_exptl_crystal_grow.temp ? +_exptl_crystal_grow.temp_details ? +_exptl_crystal_grow.pH 7.00 +_exptl_crystal_grow.pdbx_details 'pH 7.00, VAPOR DIFFUSION, HANGING DROP' +_exptl_crystal_grow.pdbx_pH_range ? +# +loop_ +_exptl_crystal_grow_comp.crystal_id +_exptl_crystal_grow_comp.id +_exptl_crystal_grow_comp.sol_id +_exptl_crystal_grow_comp.name +_exptl_crystal_grow_comp.volume +_exptl_crystal_grow_comp.conc +_exptl_crystal_grow_comp.details +1 1 1 WATER ? ? ? +1 2 1 NACL ? ? ? +1 3 1 MGCL2 ? ? ? +1 4 1 'N(C16H33)(CH3)3BR' ? ? ? +# +_diffrn.id 1 +_diffrn.ambient_temp 285.00 +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_detector.diffrn_id 1 +_diffrn_detector.detector 'IMAGE PLATE' +_diffrn_detector.type 'RIGAKU RAXIS II' +_diffrn_detector.pdbx_collection_date 1995-09-01 +_diffrn_detector.details ? +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.monochromator ? +_diffrn_radiation.pdbx_diffrn_protocol ? +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength . +_diffrn_radiation_wavelength.wt 1.0 +# +_diffrn_source.diffrn_id 1 +_diffrn_source.source 'ROTATING ANODE' +_diffrn_source.type 'RIGAKU RU200' +_diffrn_source.pdbx_synchrotron_site ? +_diffrn_source.pdbx_synchrotron_beamline ? +_diffrn_source.pdbx_wavelength ? +_diffrn_source.pdbx_wavelength_list ? +# +_reflns.entry_id 1PUP +_reflns.observed_criterion_sigma_I 1.000 +_reflns.observed_criterion_sigma_F ? +_reflns.d_resolution_low 25.000 +_reflns.d_resolution_high 1.700 +_reflns.number_obs 5222 +_reflns.number_all ? +_reflns.percent_possible_obs 77.000 +_reflns.pdbx_Rmerge_I_obs 0.0320000 +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_netI_over_sigmaI 13.100 +_reflns.B_iso_Wilson_estimate 15.80 +_reflns.pdbx_redundancy 1.900 +_reflns.pdbx_ordinal 1 +_reflns.pdbx_diffrn_id 1 +# +_reflns_shell.d_res_high 1.700 +_reflns_shell.d_res_low 1.900 +_reflns_shell.percent_possible_all 37.00 +_reflns_shell.Rmerge_I_obs 0.0580000 +_reflns_shell.pdbx_Rsym_value ? +_reflns_shell.meanI_over_sigI_obs 7.300 +_reflns_shell.pdbx_redundancy 1.900 +_reflns_shell.pdbx_ordinal 1 +_reflns_shell.pdbx_diffrn_id 1 +# +_refine.entry_id 1PUP +_refine.ls_number_reflns_obs 5222 +_refine.ls_number_reflns_all ? +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F 2.000 +_refine.pdbx_data_cutoff_high_absF 100000.000 +_refine.pdbx_data_cutoff_low_absF 0.1000 +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.ls_d_res_low 6.000 +_refine.ls_d_res_high 1.700 +_refine.ls_percent_reflns_obs 77.000 +_refine.ls_R_factor_obs 0.2050000 +_refine.ls_R_factor_all 0.2500000 +_refine.ls_R_factor_R_work 0.2050000 +_refine.ls_R_factor_R_free 0.2500000 +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.ls_percent_reflns_R_free 10.00 +_refine.ls_number_reflns_R_free 530 +_refine.ls_number_parameters ? +_refine.ls_number_restraints ? +_refine.occupancy_min ? +_refine.occupancy_max ? +_refine.B_iso_mean 11.70 +_refine.aniso_B[1][1] ? +_refine.aniso_B[2][2] ? +_refine.aniso_B[3][3] ? +_refine.aniso_B[1][2] ? +_refine.aniso_B[1][3] ? +_refine.aniso_B[2][3] ? +_refine.solvent_model_details ? +_refine.solvent_model_param_ksol ? +_refine.solvent_model_param_bsol ? +_refine.pdbx_ls_cross_valid_method ? +_refine.details ? +_refine.pdbx_starting_model ? +_refine.pdbx_method_to_determine_struct SIR +_refine.pdbx_isotropic_thermal_model ? +_refine.pdbx_stereochemistry_target_values ? +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_R_Free_selection_details RANDOM +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_overall_ESU_R_Free ? +_refine.overall_SU_ML ? +_refine.overall_SU_B ? +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_refine.correlation_coeff_Fo_to_Fc ? +_refine.correlation_coeff_Fo_to_Fc_free ? +_refine.pdbx_solvent_vdw_probe_radii ? +_refine.pdbx_solvent_ion_probe_radii ? +_refine.pdbx_solvent_shrinkage_radii ? +_refine.pdbx_overall_phase_error ? +_refine.overall_SU_R_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_Blow_DPI ? +_refine.pdbx_overall_SU_R_free_Blow_DPI ? +# +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.cycle_id LAST +_refine_hist.pdbx_number_atoms_protein 236 +_refine_hist.pdbx_number_atoms_nucleic_acid 0 +_refine_hist.pdbx_number_atoms_ligand 0 +_refine_hist.number_atoms_solvent 82 +_refine_hist.number_atoms_total 318 +_refine_hist.d_res_high 1.700 +_refine_hist.d_res_low 6.000 +# +loop_ +_refine_ls_restr.type +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +_refine_ls_restr.weight +_refine_ls_restr.number +_refine_ls_restr.pdbx_refine_id +_refine_ls_restr.pdbx_restraint_function +x_bond_d 0.016 ? ? ? 'X-RAY DIFFRACTION' ? +x_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg 2.60 ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_dihedral_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? +x_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_improper_angle_d 0.73 ? ? ? 'X-RAY DIFFRACTION' ? +x_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +x_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +x_mcbond_it ? ? ? ? 'X-RAY DIFFRACTION' ? +x_mcangle_it ? ? ? ? 'X-RAY DIFFRACTION' ? +x_scbond_it ? ? ? ? 'X-RAY DIFFRACTION' ? +x_scangle_it ? ? ? ? 'X-RAY DIFFRACTION' ? +# +_refine_ls_shell.pdbx_total_number_of_bins_used 8 +_refine_ls_shell.d_res_high 1.70 +_refine_ls_shell.d_res_low 1.78 +_refine_ls_shell.number_reflns_R_work 182 +_refine_ls_shell.R_factor_R_work 0.2850000 +_refine_ls_shell.percent_reflns_obs 25.00 +_refine_ls_shell.R_factor_R_free 0.1840000 +_refine_ls_shell.R_factor_R_free_error ? +_refine_ls_shell.percent_reflns_R_free 10.00 +_refine_ls_shell.number_reflns_R_free 21 +_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_ls_shell.number_reflns_all ? +_refine_ls_shell.R_factor_all ? +# +_pdbx_xplor_file.serial_no 1 +_pdbx_xplor_file.param_file PARAM.PNA +_pdbx_xplor_file.topol_file TOPH_JULY96.PNA +_pdbx_xplor_file.pdbx_refine_id 'X-RAY DIFFRACTION' +# +_struct.entry_id 1PUP +_struct.title 'CRYSTAL STRUCTURE OF A PEPTIDE NUCLEIC ACID (PNA) DUPLEX AT 1.7 ANGSTROMS RESOLUTION' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1PUP +_struct_keywords.pdbx_keywords 'PEPTIDE NUCLEIC ACID' +_struct_keywords.text 'PEPTIDE NUCLEIC ACID, DNA ANALOGUE, DOUBLE HELIX' +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 1 ? +C N N 2 ? +D N N 2 ? +# +_struct_biol.id 1 +# +loop_ +_struct_conn.id +_struct_conn.conn_type_id +_struct_conn.pdbx_leaving_atom_flag +_struct_conn.pdbx_PDB_id +_struct_conn.ptnr1_label_asym_id +_struct_conn.ptnr1_label_comp_id +_struct_conn.ptnr1_label_seq_id +_struct_conn.ptnr1_label_atom_id +_struct_conn.pdbx_ptnr1_label_alt_id +_struct_conn.pdbx_ptnr1_PDB_ins_code +_struct_conn.pdbx_ptnr1_standard_comp_id +_struct_conn.ptnr1_symmetry +_struct_conn.ptnr2_label_asym_id +_struct_conn.ptnr2_label_comp_id +_struct_conn.ptnr2_label_seq_id +_struct_conn.ptnr2_label_atom_id +_struct_conn.pdbx_ptnr2_label_alt_id +_struct_conn.pdbx_ptnr2_PDB_ins_code +_struct_conn.ptnr1_auth_asym_id +_struct_conn.ptnr1_auth_comp_id +_struct_conn.ptnr1_auth_seq_id +_struct_conn.ptnr2_auth_asym_id +_struct_conn.ptnr2_auth_comp_id +_struct_conn.ptnr2_auth_seq_id +_struct_conn.ptnr2_symmetry +_struct_conn.pdbx_ptnr3_label_atom_id +_struct_conn.pdbx_ptnr3_label_seq_id +_struct_conn.pdbx_ptnr3_label_comp_id +_struct_conn.pdbx_ptnr3_label_asym_id +_struct_conn.pdbx_ptnr3_label_alt_id +_struct_conn.pdbx_ptnr3_PDB_ins_code +_struct_conn.details +_struct_conn.pdbx_dist_value +_struct_conn.pdbx_value_order +_struct_conn.pdbx_role +covale1 covale both ? A CPN 1 C ? ? ? 1_555 A GPN 2 N ? ? A CPN 1 A GPN 2 1_555 ? ? ? ? ? ? ? 1.348 ? ? +covale2 covale both ? A GPN 2 C ? ? ? 1_555 A TPN 3 N A ? A GPN 2 A TPN 3 1_555 ? ? ? ? ? ? ? 1.341 ? ? +covale3 covale both ? A GPN 2 C ? ? ? 1_555 A TPN 3 N B ? A GPN 2 A TPN 3 1_555 ? ? ? ? ? ? ? 1.334 ? ? +covale4 covale both ? A TPN 3 C A ? ? 1_555 A APN 4 N A ? A TPN 3 A APN 4 1_555 ? ? ? ? ? ? ? 1.332 ? ? +covale5 covale both ? A TPN 3 C B ? ? 1_555 A APN 4 N B ? A TPN 3 A APN 4 1_555 ? ? ? ? ? ? ? 1.337 ? ? +covale6 covale both ? A APN 4 C A ? ? 1_555 A CPN 5 N ? ? A APN 4 A CPN 5 1_555 ? ? ? ? ? ? ? 1.354 ? ? +covale7 covale both ? A APN 4 C B ? ? 1_555 A CPN 5 N ? ? A APN 4 A CPN 5 1_555 ? ? ? ? ? ? ? 1.348 ? ? +covale8 covale both ? A CPN 5 C ? ? ? 1_555 A GPN 6 N ? ? A CPN 5 A GPN 6 1_555 ? ? ? ? ? ? ? 1.346 ? ? +covale9 covale both ? A GPN 6 C ? ? ? 1_555 A NH2 7 N ? ? A GPN 6 A NH2 7 1_555 ? ? ? ? ? ? ? 1.332 ? ? +covale10 covale both ? B CPN 1 C ? ? ? 1_555 B GPN 2 N ? ? B CPN 8 B GPN 9 1_555 ? ? ? ? ? ? ? 1.323 ? ? +covale11 covale both ? B GPN 2 C ? ? ? 1_555 B TPN 3 N A ? B GPN 9 B TPN 10 1_555 ? ? ? ? ? ? ? 1.347 ? ? +covale12 covale both ? B GPN 2 C ? ? ? 1_555 B TPN 3 N B ? B GPN 9 B TPN 10 1_555 ? ? ? ? ? ? ? 1.342 ? ? +covale13 covale both ? B TPN 3 C A ? ? 1_555 B APN 4 N A ? B TPN 10 B APN 11 1_555 ? ? ? ? ? ? ? 1.339 ? ? +covale14 covale both ? B TPN 3 C B ? ? 1_555 B APN 4 N B ? B TPN 10 B APN 11 1_555 ? ? ? ? ? ? ? 1.339 ? ? +covale15 covale both ? B APN 4 C A ? ? 1_555 B CPN 5 N ? ? B APN 11 B CPN 12 1_555 ? ? ? ? ? ? ? 1.334 ? ? +covale16 covale both ? B APN 4 C B ? ? 1_555 B CPN 5 N ? ? B APN 11 B CPN 12 1_555 ? ? ? ? ? ? ? 1.335 ? ? +covale17 covale both ? B CPN 5 C ? ? ? 1_555 B GPN 6 N ? ? B CPN 12 B GPN 13 1_555 ? ? ? ? ? ? ? 1.343 ? ? +covale18 covale both ? B GPN 6 C ? ? ? 1_555 B NH2 7 N ? ? B GPN 13 B NH2 14 1_555 ? ? ? ? ? ? ? 1.249 ? ? +hydrog1 hydrog ? ? A CPN 1 N3 ? ? ? 1_555 B GPN 6 N1 ? ? A CPN 1 B GPN 13 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog2 hydrog ? ? A CPN 1 N4 ? ? ? 1_555 B GPN 6 O6 ? ? A CPN 1 B GPN 13 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog3 hydrog ? ? A CPN 1 O2 ? ? ? 1_555 B GPN 6 N2 ? ? A CPN 1 B GPN 13 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog4 hydrog ? ? A GPN 2 N1 ? ? ? 1_555 B CPN 5 N3 ? ? A GPN 2 B CPN 12 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog5 hydrog ? ? A GPN 2 N2 ? ? ? 1_555 B CPN 5 O2 ? ? A GPN 2 B CPN 12 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog6 hydrog ? ? A GPN 2 O6 ? ? ? 1_555 B CPN 5 N4 ? ? A GPN 2 B CPN 12 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog7 hydrog ? ? A TPN 3 N3 ? ? ? 1_555 B APN 4 N1 ? ? A TPN 3 B APN 11 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog8 hydrog ? ? A TPN 3 O4 ? ? ? 1_555 B APN 4 N6 ? ? A TPN 3 B APN 11 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog9 hydrog ? ? A APN 4 N1 ? ? ? 1_555 B TPN 3 N3 ? ? A APN 4 B TPN 10 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog10 hydrog ? ? A APN 4 N6 ? ? ? 1_555 B TPN 3 O4 ? ? A APN 4 B TPN 10 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog11 hydrog ? ? A CPN 5 N3 ? ? ? 1_555 B GPN 2 N1 ? ? A CPN 5 B GPN 9 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog12 hydrog ? ? A CPN 5 N4 ? ? ? 1_555 B GPN 2 O6 ? ? A CPN 5 B GPN 9 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog13 hydrog ? ? A CPN 5 O2 ? ? ? 1_555 B GPN 2 N2 ? ? A CPN 5 B GPN 9 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog14 hydrog ? ? A GPN 6 N1 ? ? ? 1_555 B CPN 1 N3 ? ? A GPN 6 B CPN 8 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog15 hydrog ? ? A GPN 6 N2 ? ? ? 1_555 B CPN 1 O2 ? ? A GPN 6 B CPN 8 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog16 hydrog ? ? A GPN 6 O6 ? ? ? 1_555 B CPN 1 N4 ? ? A GPN 6 B CPN 8 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +# +loop_ +_struct_conn_type.id +_struct_conn_type.criteria +_struct_conn_type.reference +covale ? ? +hydrog ? ? +# +loop_ +_struct_site.id +_struct_site.pdbx_evidence_code +_struct_site.pdbx_auth_asym_id +_struct_site.pdbx_auth_comp_id +_struct_site.pdbx_auth_seq_id +_struct_site.pdbx_auth_ins_code +_struct_site.pdbx_num_residues +_struct_site.details +AC1 Software A NH2 7 ? 3 'BINDING SITE FOR RESIDUE NH2 A 7' +AC2 Software B NH2 14 ? 3 'BINDING SITE FOR RESIDUE NH2 B 14' +# +loop_ +_struct_site_gen.id +_struct_site_gen.site_id +_struct_site_gen.pdbx_num_res +_struct_site_gen.label_comp_id +_struct_site_gen.label_asym_id +_struct_site_gen.label_seq_id +_struct_site_gen.pdbx_auth_ins_code +_struct_site_gen.auth_comp_id +_struct_site_gen.auth_asym_id +_struct_site_gen.auth_seq_id +_struct_site_gen.label_atom_id +_struct_site_gen.label_alt_id +_struct_site_gen.symmetry +_struct_site_gen.details +1 AC1 3 GPN A 6 ? GPN A 6 . ? 1_555 ? +2 AC1 3 HOH C . ? HOH A 22 . ? 1_555 ? +3 AC1 3 HOH D . ? HOH B 32 . ? 1_555 ? +4 AC2 3 GPN B 6 ? GPN B 13 . ? 1_555 ? +5 AC2 3 HOH D . ? HOH B 26 . ? 1_555 ? +6 AC2 3 HOH D . ? HOH B 94 . ? 1_555 ? +# +_database_PDB_matrix.entry_id 1PUP +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_atom_sites.entry_id 1PUP +_atom_sites.fract_transf_matrix[1][1] 0.055648 +_atom_sites.fract_transf_matrix[1][2] -0.007328 +_atom_sites.fract_transf_matrix[1][3] -0.010360 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.037468 +_atom_sites.fract_transf_matrix[2][3] -0.000285 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 0.030118 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +loop_ +_atom_type.symbol +C +N +O +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +HETATM 1 C "C8'" . CPN A 1 1 ? 16.246 26.676 -3.745 1.00 15.16 ? 1 CPN A "C8'" 1 +HETATM 2 C "C7'" . CPN A 1 1 ? 17.728 26.891 -3.424 1.00 15.15 ? 1 CPN A "C7'" 1 +HETATM 3 O "O7'" . CPN A 1 1 ? 18.164 26.600 -2.301 1.00 15.21 ? 1 CPN A "O7'" 1 +HETATM 4 C "C5'" . CPN A 1 1 ? 19.850 27.910 -3.948 1.00 14.10 ? 1 CPN A "C5'" 1 +HETATM 5 C C . CPN A 1 1 ? 19.963 28.968 -2.864 1.00 13.82 ? 1 CPN A C 1 +HETATM 6 O O . CPN A 1 1 ? 19.097 29.873 -2.864 1.00 13.88 ? 1 CPN A O 1 +HETATM 7 N "N4'" . CPN A 1 1 ? 18.422 27.719 -4.218 1.00 15.33 ? 1 CPN A "N4'" 1 +HETATM 8 C "C3'" . CPN A 1 1 ? 18.065 27.917 -5.634 1.00 15.46 ? 1 CPN A "C3'" 1 +HETATM 9 C "C2'" . CPN A 1 1 ? 17.983 29.442 -5.926 1.00 15.70 ? 1 CPN A "C2'" 1 +HETATM 10 N N . CPN A 1 1 ? 17.298 30.207 -4.891 1.00 15.44 ? 1 CPN A N 1 +HETATM 11 N N1 . CPN A 1 1 ? 15.642 25.745 -2.763 1.00 14.84 ? 1 CPN A N1 1 +HETATM 12 C C2 . CPN A 1 1 ? 15.098 26.345 -1.629 1.00 14.44 ? 1 CPN A C2 1 +HETATM 13 N N3 . CPN A 1 1 ? 14.474 25.560 -0.714 1.00 14.73 ? 1 CPN A N3 1 +HETATM 14 C C4 . CPN A 1 1 ? 14.383 24.229 -0.894 1.00 15.54 ? 1 CPN A C4 1 +HETATM 15 C C5 . CPN A 1 1 ? 14.942 23.582 -2.052 1.00 15.54 ? 1 CPN A C5 1 +HETATM 16 C C6 . CPN A 1 1 ? 15.556 24.388 -2.950 1.00 15.41 ? 1 CPN A C6 1 +HETATM 17 O O2 . CPN A 1 1 ? 15.212 27.550 -1.438 1.00 13.83 ? 1 CPN A O2 1 +HETATM 18 N N4 . CPN A 1 1 ? 13.777 23.492 0.028 1.00 15.66 ? 1 CPN A N4 1 +HETATM 19 C "C8'" . GPN A 1 2 ? 18.513 27.755 0.573 1.00 10.75 ? 2 GPN A "C8'" 1 +HETATM 20 C "C7'" . GPN A 1 2 ? 19.932 27.720 1.177 1.00 11.56 ? 2 GPN A "C7'" 1 +HETATM 21 O "O7'" . GPN A 1 2 ? 20.285 26.757 1.906 1.00 11.44 ? 2 GPN A "O7'" 1 +HETATM 22 C "C5'" . GPN A 1 2 ? 22.091 28.813 1.573 1.00 12.79 ? 2 GPN A "C5'" 1 +HETATM 23 C C . GPN A 1 2 ? 22.193 29.392 2.979 1.00 13.48 ? 2 GPN A C 1 +HETATM 24 O O . GPN A 1 2 ? 23.306 29.374 3.518 1.00 14.89 ? 2 GPN A O 1 +HETATM 25 N "N4'" . GPN A 1 2 ? 20.734 28.799 1.022 1.00 12.01 ? 2 GPN A "N4'" 1 +HETATM 26 C "C3'" . GPN A 1 2 ? 20.405 30.012 0.254 1.00 11.92 ? 2 GPN A "C3'" 1 +HETATM 27 C "C2'" . GPN A 1 2 ? 21.230 30.075 -1.075 1.00 12.13 ? 2 GPN A "C2'" 1 +HETATM 28 N N . GPN A 1 2 ? 20.953 28.932 -1.950 1.00 12.34 ? 2 GPN A N 1 +HETATM 29 N N9 . GPN A 1 2 ? 17.779 26.589 1.086 1.00 10.82 ? 2 GPN A N9 1 +HETATM 30 C C8 . GPN A 1 2 ? 17.632 25.339 0.512 1.00 10.90 ? 2 GPN A C8 1 +HETATM 31 N N7 . GPN A 1 2 ? 16.963 24.502 1.270 1.00 10.42 ? 2 GPN A N7 1 +HETATM 32 C C5 . GPN A 1 2 ? 16.655 25.241 2.406 1.00 10.19 ? 2 GPN A C5 1 +HETATM 33 C C6 . GPN A 1 2 ? 15.948 24.855 3.582 1.00 10.79 ? 2 GPN A C6 1 +HETATM 34 O O6 . GPN A 1 2 ? 15.520 23.743 3.891 1.00 11.31 ? 2 GPN A O6 1 +HETATM 35 N N1 . GPN A 1 2 ? 15.841 25.884 4.494 1.00 9.85 ? 2 GPN A N1 1 +HETATM 36 C C2 . GPN A 1 2 ? 16.360 27.142 4.326 1.00 10.27 ? 2 GPN A C2 1 +HETATM 37 N N2 . GPN A 1 2 ? 16.169 28.037 5.318 1.00 9.70 ? 2 GPN A N2 1 +HETATM 38 N N3 . GPN A 1 2 ? 17.045 27.504 3.218 1.00 10.20 ? 2 GPN A N3 1 +HETATM 39 C C4 . GPN A 1 2 ? 17.146 26.505 2.307 1.00 10.31 ? 2 GPN A C4 1 +HETATM 40 C "C8'" . TPN A 1 3 ? 19.589 27.474 5.722 1.00 9.74 ? 3 TPN A "C8'" 1 +HETATM 41 C "C7'" . TPN A 1 3 ? 20.993 27.658 6.276 1.00 10.79 ? 3 TPN A "C7'" 1 +HETATM 42 O "O7'" . TPN A 1 3 ? 21.665 26.664 6.612 1.00 9.97 ? 3 TPN A "O7'" 1 +HETATM 43 C "C5'" A TPN A 1 3 ? 22.829 29.197 6.800 0.46 12.41 ? 3 TPN A "C5'" 1 +HETATM 44 C "C5'" B TPN A 1 3 ? 22.642 29.196 7.130 0.50 11.67 ? 3 TPN A "C5'" 1 +HETATM 45 C C A TPN A 1 3 ? 23.278 28.888 8.235 0.46 12.27 ? 3 TPN A C 1 +HETATM 46 C C B TPN A 1 3 ? 22.309 29.312 8.605 0.50 10.63 ? 3 TPN A C 1 +HETATM 47 O O A TPN A 1 3 ? 24.447 28.585 8.480 0.46 12.88 ? 3 TPN A O 1 +HETATM 48 O O B TPN A 1 3 ? 21.159 29.560 8.967 0.50 10.72 ? 3 TPN A O 1 +HETATM 49 N "N4'" . TPN A 1 3 ? 21.453 28.911 6.356 1.00 11.66 ? 3 TPN A "N4'" 1 +HETATM 50 C "C3'" . TPN A 1 3 ? 20.656 30.127 6.037 1.00 12.47 ? 3 TPN A "C3'" 1 +HETATM 51 C "C2'" A TPN A 1 3 ? 21.128 30.763 4.708 0.46 13.14 ? 3 TPN A "C2'" 1 +HETATM 52 C "C2'" B TPN A 1 3 ? 21.364 30.758 4.819 0.50 13.10 ? 3 TPN A "C2'" 1 +HETATM 53 N N A TPN A 1 3 ? 21.084 29.845 3.581 0.46 13.09 ? 3 TPN A N 1 +HETATM 54 N N B TPN A 1 3 ? 21.164 29.918 3.646 0.50 13.19 ? 3 TPN A N 1 +HETATM 55 N N1 . TPN A 1 3 ? 19.171 26.066 5.775 1.00 9.97 ? 3 TPN A N1 1 +HETATM 56 C C6 . TPN A 1 3 ? 19.327 25.186 4.750 1.00 9.50 ? 3 TPN A C6 1 +HETATM 57 C C2 . TPN A 1 3 ? 18.556 25.680 6.978 1.00 9.75 ? 3 TPN A C2 1 +HETATM 58 O O2 . TPN A 1 3 ? 18.439 26.429 7.951 1.00 9.93 ? 3 TPN A O2 1 +HETATM 59 N N3 . TPN A 1 3 ? 18.121 24.392 7.050 1.00 9.25 ? 3 TPN A N3 1 +HETATM 60 C C4 . TPN A 1 3 ? 18.243 23.456 6.059 1.00 9.75 ? 3 TPN A C4 1 +HETATM 61 O O4 . TPN A 1 3 ? 17.841 22.315 6.247 1.00 10.37 ? 3 TPN A O4 1 +HETATM 62 C C5 . TPN A 1 3 ? 18.897 23.934 4.843 1.00 9.76 ? 3 TPN A C5 1 +HETATM 63 C C5M . TPN A 1 3 ? 19.082 22.988 3.654 1.00 9.38 ? 3 TPN A C5M 1 +HETATM 64 C "C8'" . APN A 1 4 ? 21.222 26.082 10.086 1.00 8.85 ? 4 APN A "C8'" 1 +HETATM 65 C "C7'" . APN A 1 4 ? 22.438 25.985 11.011 1.00 9.16 ? 4 APN A "C7'" 1 +HETATM 66 O "O7'" . APN A 1 4 ? 22.952 24.879 11.230 1.00 10.36 ? 4 APN A "O7'" 1 +HETATM 67 C "C5'" A APN A 1 4 ? 24.189 26.946 12.394 0.42 9.05 ? 4 APN A "C5'" 1 +HETATM 68 C "C5'" B APN A 1 4 ? 24.187 26.926 12.415 0.57 9.09 ? 4 APN A "C5'" 1 +HETATM 69 C C A APN A 1 4 ? 23.948 26.676 13.876 0.42 9.38 ? 4 APN A C 1 +HETATM 70 C C B APN A 1 4 ? 23.952 26.592 13.886 0.57 9.47 ? 4 APN A C 1 +HETATM 71 O O A APN A 1 4 ? 24.908 26.558 14.635 0.42 9.18 ? 4 APN A O 1 +HETATM 72 O O B APN A 1 4 ? 24.904 26.343 14.625 0.57 9.47 ? 4 APN A O 1 +HETATM 73 N "N4'" . APN A 1 4 ? 22.969 27.060 11.590 1.00 9.35 ? 4 APN A "N4'" 1 +HETATM 74 C "C3'" . APN A 1 4 ? 22.276 28.357 11.653 1.00 9.80 ? 4 APN A "C3'" 1 +HETATM 75 C "C2'" A APN A 1 4 ? 22.811 29.344 10.582 0.42 10.99 ? 4 APN A "C2'" 1 +HETATM 76 C "C2'" B APN A 1 4 ? 23.150 29.386 10.883 0.57 10.14 ? 4 APN A "C2'" 1 +HETATM 77 N N A APN A 1 4 ? 22.402 28.972 9.235 0.42 11.94 ? 4 APN A N 1 +HETATM 78 N N B APN A 1 4 ? 23.307 29.095 9.468 0.57 10.07 ? 4 APN A N 1 +HETATM 79 N N9 . APN A 1 4 ? 20.885 24.744 9.602 1.00 9.40 ? 4 APN A N9 1 +HETATM 80 C C8 . APN A 1 4 ? 21.230 24.105 8.444 1.00 8.75 ? 4 APN A C8 1 +HETATM 81 N N7 . APN A 1 4 ? 20.765 22.886 8.374 1.00 8.35 ? 4 APN A N7 1 +HETATM 82 C C5 . APN A 1 4 ? 20.070 22.699 9.552 1.00 8.78 ? 4 APN A C5 1 +HETATM 83 C C6 . APN A 1 4 ? 19.371 21.592 10.094 1.00 8.52 ? 4 APN A C6 1 +HETATM 84 N N6 . APN A 1 4 ? 19.260 20.445 9.452 1.00 8.25 ? 4 APN A N6 1 +HETATM 85 N N1 . APN A 1 4 ? 18.831 21.730 11.310 1.00 8.83 ? 4 APN A N1 1 +HETATM 86 C C2 . APN A 1 4 ? 18.965 22.879 11.969 1.00 8.77 ? 4 APN A C2 1 +HETATM 87 N N3 . APN A 1 4 ? 19.602 23.992 11.559 1.00 9.29 ? 4 APN A N3 1 +HETATM 88 C C4 . APN A 1 4 ? 20.134 23.824 10.320 1.00 8.79 ? 4 APN A C4 1 +HETATM 89 C "C8'" . CPN A 1 5 ? 21.685 23.162 14.177 1.00 8.72 ? 5 CPN A "C8'" 1 +HETATM 90 C "C7'" . CPN A 1 5 ? 22.774 23.139 15.259 1.00 8.66 ? 5 CPN A "C7'" 1 +HETATM 91 O "O7'" . CPN A 1 5 ? 23.619 22.235 15.235 1.00 9.20 ? 5 CPN A "O7'" 1 +HETATM 92 C "C5'" . CPN A 1 5 ? 24.001 24.226 17.025 1.00 8.83 ? 5 CPN A "C5'" 1 +HETATM 93 C C . CPN A 1 5 ? 23.798 23.675 18.423 1.00 9.23 ? 5 CPN A C 1 +HETATM 94 O O . CPN A 1 5 ? 24.748 23.672 19.219 1.00 9.27 ? 5 CPN A O 1 +HETATM 95 N "N4'" . CPN A 1 5 ? 22.847 24.142 16.133 1.00 8.66 ? 5 CPN A "N4'" 1 +HETATM 96 C "C3'" . CPN A 1 5 ? 21.819 25.196 16.301 1.00 8.09 ? 5 CPN A "C3'" 1 +HETATM 97 C "C2'" . CPN A 1 5 ? 22.351 26.549 15.801 1.00 8.85 ? 5 CPN A "C2'" 1 +HETATM 98 N N . CPN A 1 5 ? 22.690 26.549 14.359 1.00 8.84 ? 5 CPN A N 1 +HETATM 99 N N1 . CPN A 1 5 ? 21.723 21.903 13.412 1.00 9.18 ? 5 CPN A N1 1 +HETATM 100 C C2 . CPN A 1 5 ? 21.030 20.817 14.021 1.00 9.90 ? 5 CPN A C2 1 +HETATM 101 N N3 . CPN A 1 5 ? 20.936 19.640 13.346 1.00 8.90 ? 5 CPN A N3 1 +HETATM 102 C C4 . CPN A 1 5 ? 21.491 19.505 12.141 1.00 9.21 ? 5 CPN A C4 1 +HETATM 103 C C5 . CPN A 1 5 ? 22.225 20.587 11.498 1.00 8.74 ? 5 CPN A C5 1 +HETATM 104 C C6 . CPN A 1 5 ? 22.301 21.752 12.171 1.00 8.60 ? 5 CPN A C6 1 +HETATM 105 O O2 . CPN A 1 5 ? 20.556 20.920 15.155 1.00 10.30 ? 5 CPN A O2 1 +HETATM 106 N N4 . CPN A 1 5 ? 21.305 18.342 11.502 1.00 9.04 ? 5 CPN A N4 1 +HETATM 107 C "C8'" . GPN A 1 6 ? 22.528 19.757 17.746 1.00 11.26 ? 6 GPN A "C8'" 1 +HETATM 108 C "C7'" . GPN A 1 6 ? 23.743 20.000 18.638 1.00 12.24 ? 6 GPN A "C7'" 1 +HETATM 109 O "O7'" . GPN A 1 6 ? 24.864 19.579 18.325 1.00 12.55 ? 6 GPN A "O7'" 1 +HETATM 110 C "C5'" . GPN A 1 6 ? 24.702 20.883 20.667 1.00 14.41 ? 6 GPN A "C5'" 1 +HETATM 111 C C . GPN A 1 6 ? 25.013 19.654 21.477 1.00 17.17 ? 6 GPN A C 1 +HETATM 112 O O . GPN A 1 6 ? 26.010 19.648 22.203 1.00 20.37 ? 6 GPN A O 1 +HETATM 113 N "N4'" . GPN A 1 6 ? 23.560 20.591 19.820 1.00 12.54 ? 6 GPN A "N4'" 1 +HETATM 114 C "C3'" . GPN A 1 6 ? 22.275 21.202 20.257 1.00 11.54 ? 6 GPN A "C3'" 1 +HETATM 115 C "C2'" . GPN A 1 6 ? 22.323 22.755 20.175 1.00 10.44 ? 6 GPN A "C2'" 1 +HETATM 116 N N . GPN A 1 6 ? 22.599 23.196 18.802 1.00 9.72 ? 6 GPN A N 1 +HETATM 117 N N9 . GPN A 1 6 ? 22.902 18.749 16.721 1.00 11.43 ? 6 GPN A N9 1 +HETATM 118 C C8 . GPN A 1 6 ? 23.419 18.975 15.471 1.00 10.95 ? 6 GPN A C8 1 +HETATM 119 N N7 . GPN A 1 6 ? 23.423 17.927 14.702 1.00 11.20 ? 6 GPN A N7 1 +HETATM 120 C C5 . GPN A 1 6 ? 22.867 16.927 15.497 1.00 11.37 ? 6 GPN A C5 1 +HETATM 121 C C6 . GPN A 1 6 ? 22.496 15.580 15.152 1.00 11.37 ? 6 GPN A C6 1 +HETATM 122 O O6 . GPN A 1 6 ? 22.715 14.993 14.100 1.00 10.99 ? 6 GPN A O6 1 +HETATM 123 N N1 . GPN A 1 6 ? 21.836 14.919 16.189 1.00 10.99 ? 6 GPN A N1 1 +HETATM 124 C C2 . GPN A 1 6 ? 21.557 15.464 17.433 1.00 11.71 ? 6 GPN A C2 1 +HETATM 125 N N2 . GPN A 1 6 ? 20.943 14.676 18.357 1.00 10.91 ? 6 GPN A N2 1 +HETATM 126 N N3 . GPN A 1 6 ? 21.905 16.741 17.760 1.00 11.38 ? 6 GPN A N3 1 +HETATM 127 C C4 . GPN A 1 6 ? 22.549 17.406 16.743 1.00 11.60 ? 6 GPN A C4 1 +HETATM 128 N N . NH2 A 1 7 ? 24.145 18.650 21.588 1.00 16.43 ? 7 NH2 A N 1 +HETATM 129 C "C8'" . CPN B 1 1 ? 18.862 9.668 17.308 1.00 12.17 ? 8 CPN B "C8'" 1 +HETATM 130 C "C7'" . CPN B 1 1 ? 17.395 10.124 17.500 1.00 12.72 ? 8 CPN B "C7'" 1 +HETATM 131 O "O7'" . CPN B 1 1 ? 16.966 11.199 17.036 1.00 12.48 ? 8 CPN B "O7'" 1 +HETATM 132 C "C5'" . CPN B 1 1 ? 15.279 9.840 18.644 1.00 12.95 ? 8 CPN B "C5'" 1 +HETATM 133 C C . CPN B 1 1 ? 15.218 11.154 19.432 1.00 12.83 ? 8 CPN B C 1 +HETATM 134 O O . CPN B 1 1 ? 16.063 11.298 20.345 1.00 13.92 ? 8 CPN B O 1 +HETATM 135 N "N4'" . CPN B 1 1 ? 16.700 9.486 18.455 1.00 13.25 ? 8 CPN B "N4'" 1 +HETATM 136 C "C3'" . CPN B 1 1 ? 17.087 8.154 18.952 1.00 13.81 ? 8 CPN B "C3'" 1 +HETATM 137 C "C2'" . CPN B 1 1 ? 17.095 8.191 20.489 1.00 14.32 ? 8 CPN B "C2'" 1 +HETATM 138 N N . CPN B 1 1 ? 17.850 9.324 21.007 1.00 14.65 ? 8 CPN B N 1 +HETATM 139 N N1 . CPN B 1 1 ? 19.456 10.431 16.212 1.00 11.55 ? 8 CPN B N1 1 +HETATM 140 C C2 . CPN B 1 1 ? 20.072 11.646 16.565 1.00 11.84 ? 8 CPN B C2 1 +HETATM 141 N N3 . CPN B 1 1 ? 20.677 12.343 15.554 1.00 11.56 ? 8 CPN B N3 1 +HETATM 142 C C4 . CPN B 1 1 ? 20.677 11.898 14.289 1.00 11.76 ? 8 CPN B C4 1 +HETATM 143 C C5 . CPN B 1 1 ? 20.042 10.674 13.911 1.00 11.85 ? 8 CPN B C5 1 +HETATM 144 C C6 . CPN B 1 1 ? 19.455 9.989 14.916 1.00 11.96 ? 8 CPN B C6 1 +HETATM 145 O O2 . CPN B 1 1 ? 20.057 12.088 17.727 1.00 12.21 ? 8 CPN B O2 1 +HETATM 146 N N4 . CPN B 1 1 ? 21.318 12.603 13.365 1.00 11.65 ? 8 CPN B N4 1 +HETATM 147 C "C8'" . GPN B 1 2 ? 16.806 14.184 17.496 1.00 9.23 ? 9 GPN B "C8'" 1 +HETATM 148 C "C7'" . GPN B 1 2 ? 15.461 14.908 17.377 1.00 10.22 ? 9 GPN B "C7'" 1 +HETATM 149 O "O7'" . GPN B 1 2 ? 15.127 15.433 16.287 1.00 10.24 ? 9 GPN B "O7'" 1 +HETATM 150 C "C5'" . GPN B 1 2 ? 13.324 15.599 18.328 1.00 10.81 ? 9 GPN B "C5'" 1 +HETATM 151 C C . GPN B 1 2 ? 13.318 17.092 18.585 1.00 12.18 ? 9 GPN B C 1 +HETATM 152 O O . GPN B 1 2 ? 12.244 17.689 18.472 1.00 13.57 ? 9 GPN B O 1 +HETATM 153 N "N4'" . GPN B 1 2 ? 14.652 15.002 18.449 1.00 10.44 ? 9 GPN B "N4'" 1 +HETATM 154 C "C3'" . GPN B 1 2 ? 14.962 14.425 19.769 1.00 10.45 ? 9 GPN B "C3'" 1 +HETATM 155 C "C2'" . GPN B 1 2 ? 14.090 13.188 20.087 1.00 10.30 ? 9 GPN B "C2'" 1 +HETATM 156 N N . GPN B 1 2 ? 14.341 12.105 19.157 1.00 10.87 ? 9 GPN B N 1 +HETATM 157 N N9 . GPN B 1 2 ? 17.541 14.335 16.230 1.00 9.76 ? 9 GPN B N9 1 +HETATM 158 C C8 . GPN B 1 2 ? 17.569 13.487 15.150 1.00 9.26 ? 9 GPN B C8 1 +HETATM 159 N N7 . GPN B 1 2 ? 18.209 13.973 14.119 1.00 9.42 ? 9 GPN B N7 1 +HETATM 160 C C5 . GPN B 1 2 ? 18.641 15.241 14.549 1.00 9.79 ? 9 GPN B C5 1 +HETATM 161 C C6 . GPN B 1 2 ? 19.392 16.263 13.853 1.00 9.65 ? 9 GPN B C6 1 +HETATM 162 O O6 . GPN B 1 2 ? 19.772 16.274 12.684 1.00 10.05 ? 9 GPN B O6 1 +HETATM 163 N N1 . GPN B 1 2 ? 19.593 17.386 14.638 1.00 9.22 ? 9 GPN B N1 1 +HETATM 164 C C2 . GPN B 1 2 ? 19.137 17.556 15.928 1.00 9.13 ? 9 GPN B C2 1 +HETATM 165 N N2 . GPN B 1 2 ? 19.363 18.743 16.533 1.00 8.30 ? 9 GPN B N2 1 +HETATM 166 N N3 . GPN B 1 2 ? 18.439 16.592 16.573 1.00 8.86 ? 9 GPN B N3 1 +HETATM 167 C C4 . GPN B 1 2 ? 18.236 15.475 15.832 1.00 9.14 ? 9 GPN B C4 1 +HETATM 168 C "C8'" . TPN B 1 3 ? 16.043 19.181 16.074 1.00 9.59 ? 10 TPN B "C8'" 1 +HETATM 169 C "C7'" . TPN B 1 3 ? 14.742 19.975 16.180 1.00 10.30 ? 10 TPN B "C7'" 1 +HETATM 170 O "O7'" . TPN B 1 3 ? 14.021 20.088 15.161 1.00 10.90 ? 10 TPN B "O7'" 1 +HETATM 171 C "C5'" A TPN B 1 3 ? 12.994 20.929 17.593 0.47 11.34 ? 10 TPN B "C5'" 1 +HETATM 172 C "C5'" B TPN B 1 3 ? 13.288 21.332 17.565 0.56 10.17 ? 10 TPN B "C5'" 1 +HETATM 173 C C A TPN B 1 3 ? 12.783 22.389 17.194 0.47 11.89 ? 10 TPN B C 1 +HETATM 174 C C B TPN B 1 3 ? 13.832 22.753 17.471 0.56 9.53 ? 10 TPN B C 1 +HETATM 175 O O A TPN B 1 3 ? 11.641 22.814 17.017 0.47 13.14 ? 10 TPN B O 1 +HETATM 176 O O B TPN B 1 3 ? 15.036 23.003 17.587 0.56 8.53 ? 10 TPN B O 1 +HETATM 177 N "N4'" . TPN B 1 3 ? 14.322 20.328 17.403 1.00 10.82 ? 10 TPN B "N4'" 1 +HETATM 178 C "C3'" . TPN B 1 3 ? 15.105 20.112 18.640 1.00 11.05 ? 10 TPN B "C3'" 1 +HETATM 179 C "C2'" A TPN B 1 3 ? 14.395 19.071 19.532 0.47 11.77 ? 10 TPN B "C2'" 1 +HETATM 180 C "C2'" B TPN B 1 3 ? 14.401 19.061 19.520 0.56 11.78 ? 10 TPN B "C2'" 1 +HETATM 181 N N A TPN B 1 3 ? 14.441 17.750 18.932 0.47 11.81 ? 10 TPN B N 1 +HETATM 182 N N B TPN B 1 3 ? 14.445 17.737 18.924 0.56 11.82 ? 10 TPN B N 1 +HETATM 183 N N1 . TPN B 1 3 ? 16.377 18.893 14.666 1.00 9.03 ? 10 TPN B N1 1 +HETATM 184 C C6 . TPN B 1 3 ? 16.142 17.719 14.041 1.00 8.44 ? 10 TPN B C6 1 +HETATM 185 C C2 . TPN B 1 3 ? 17.007 19.972 14.003 1.00 9.40 ? 10 TPN B C2 1 +HETATM 186 O O2 . TPN B 1 3 ? 17.196 21.083 14.526 1.00 9.98 ? 10 TPN B O2 1 +HETATM 187 N N3 . TPN B 1 3 ? 17.370 19.748 12.703 1.00 8.47 ? 10 TPN B N3 1 +HETATM 188 C C4 . TPN B 1 3 ? 17.160 18.586 12.021 1.00 9.23 ? 10 TPN B C4 1 +HETATM 189 O O4 . TPN B 1 3 ? 17.503 18.513 10.845 1.00 9.98 ? 10 TPN B O4 1 +HETATM 190 C C5 . TPN B 1 3 ? 16.497 17.528 12.784 1.00 9.00 ? 10 TPN B C5 1 +HETATM 191 C C5M . TPN B 1 3 ? 16.231 16.166 12.118 1.00 8.74 ? 10 TPN B C5M 1 +HETATM 192 C "C8'" . APN B 1 4 ? 14.576 23.424 14.000 1.00 9.70 ? 11 APN B "C8'" 1 +HETATM 193 C "C7'" . APN B 1 4 ? 13.482 24.474 13.839 1.00 10.25 ? 11 APN B "C7'" 1 +HETATM 194 O "O7'" . APN B 1 4 ? 12.917 24.624 12.726 1.00 10.82 ? 11 APN B "O7'" 1 +HETATM 195 C "C5'" A APN B 1 4 ? 12.167 26.311 14.756 0.47 10.58 ? 11 APN B "C5'" 1 +HETATM 196 C "C5'" B APN B 1 4 ? 12.176 26.332 14.732 0.53 10.53 ? 11 APN B "C5'" 1 +HETATM 197 C C A APN B 1 4 ? 12.484 27.685 14.185 0.47 10.83 ? 11 APN B C 1 +HETATM 198 C C B APN B 1 4 ? 12.429 27.631 13.986 0.53 10.77 ? 11 APN B C 1 +HETATM 199 O O A APN B 1 4 ? 11.641 28.585 14.197 0.47 11.29 ? 11 APN B O 1 +HETATM 200 O O B APN B 1 4 ? 11.486 28.364 13.675 0.53 11.09 ? 11 APN B O 1 +HETATM 201 N "N4'" . APN B 1 4 ? 13.292 25.387 14.821 1.00 10.36 ? 11 APN B "N4'" 1 +HETATM 202 C "C3'" . APN B 1 4 ? 14.121 25.514 16.040 1.00 10.31 ? 11 APN B "C3'" 1 +HETATM 203 C "C2'" A APN B 1 4 ? 13.642 24.676 17.256 0.47 11.19 ? 11 APN B "C2'" 1 +HETATM 204 C "C2'" B APN B 1 4 ? 13.255 25.121 17.275 0.53 9.56 ? 11 APN B "C2'" 1 +HETATM 205 N N A APN B 1 4 ? 13.810 23.236 17.053 0.47 11.67 ? 11 APN B N 1 +HETATM 206 N N B APN B 1 4 ? 12.915 23.704 17.253 0.53 9.38 ? 11 APN B N 1 +HETATM 207 N N9 . APN B 1 4 ? 14.755 22.720 12.728 1.00 9.64 ? 11 APN B N9 1 +HETATM 208 C C8 . APN B 1 4 ? 14.282 21.482 12.378 1.00 9.35 ? 11 APN B C8 1 +HETATM 209 N N7 . APN B 1 4 ? 14.681 21.084 11.181 1.00 9.31 ? 11 APN B N7 1 +HETATM 210 C C5 . APN B 1 4 ? 15.470 22.151 10.731 1.00 9.83 ? 11 APN B C5 1 +HETATM 211 C C6 . APN B 1 4 ? 16.098 22.418 9.492 1.00 9.54 ? 11 APN B C6 1 +HETATM 212 N N6 . APN B 1 4 ? 16.109 21.522 8.502 1.00 9.19 ? 11 APN B N6 1 +HETATM 213 N N1 . APN B 1 4 ? 16.683 23.616 9.330 1.00 9.52 ? 11 APN B N1 1 +HETATM 214 C C2 . APN B 1 4 ? 16.663 24.500 10.305 1.00 9.75 ? 11 APN B C2 1 +HETATM 215 N N3 . APN B 1 4 ? 16.104 24.369 11.524 1.00 10.58 ? 11 APN B N3 1 +HETATM 216 C C4 . APN B 1 4 ? 15.517 23.148 11.669 1.00 9.54 ? 11 APN B C4 1 +HETATM 217 C "C8'" . CPN B 1 5 ? 14.181 26.924 10.304 1.00 10.99 ? 12 CPN B "C8'" 1 +HETATM 218 C "C7'" . CPN B 1 5 ? 13.108 28.019 10.165 1.00 11.85 ? 12 CPN B "C7'" 1 +HETATM 219 O "O7'" . CPN B 1 5 ? 12.192 27.907 9.332 1.00 12.10 ? 12 CPN B "O7'" 1 +HETATM 220 C "C5'" . CPN B 1 5 ? 12.084 30.041 11.033 1.00 13.59 ? 12 CPN B "C5'" 1 +HETATM 221 C C . CPN B 1 5 ? 12.054 31.072 9.925 1.00 15.27 ? 12 CPN B C 1 +HETATM 222 O O . CPN B 1 5 ? 11.062 31.790 9.789 1.00 16.80 ? 12 CPN B O 1 +HETATM 223 N "N4'" . CPN B 1 5 ? 13.217 29.116 10.897 1.00 11.91 ? 12 CPN B "N4'" 1 +HETATM 224 C "C3'" . CPN B 1 5 ? 14.395 29.420 11.724 1.00 11.44 ? 12 CPN B "C3'" 1 +HETATM 225 C "C2'" . CPN B 1 5 ? 14.053 29.331 13.234 1.00 11.33 ? 12 CPN B "C2'" 1 +HETATM 226 N N . CPN B 1 5 ? 13.685 27.957 13.671 1.00 10.87 ? 12 CPN B N 1 +HETATM 227 N N1 . CPN B 1 5 ? 13.982 25.883 9.236 1.00 11.37 ? 12 CPN B N1 1 +HETATM 228 C C2 . CPN B 1 5 ? 14.614 26.166 7.998 1.00 11.80 ? 12 CPN B C2 1 +HETATM 229 N N3 . CPN B 1 5 ? 14.567 25.243 7.008 1.00 11.06 ? 12 CPN B N3 1 +HETATM 230 C C4 . CPN B 1 5 ? 13.923 24.101 7.197 1.00 11.33 ? 12 CPN B C4 1 +HETATM 231 C C5 . CPN B 1 5 ? 13.249 23.777 8.423 1.00 10.82 ? 12 CPN B C5 1 +HETATM 232 C C6 . CPN B 1 5 ? 13.313 24.692 9.408 1.00 10.93 ? 12 CPN B C6 1 +HETATM 233 O O2 . CPN B 1 5 ? 15.141 27.266 7.810 1.00 12.35 ? 12 CPN B O2 1 +HETATM 234 N N4 . CPN B 1 5 ? 13.956 23.214 6.212 1.00 11.10 ? 12 CPN B N4 1 +HETATM 235 C "C8'" . GPN B 1 6 ? 12.848 29.246 6.155 1.00 15.51 ? 13 GPN B "C8'" 1 +HETATM 236 C "C7'" . GPN B 1 6 ? 11.663 30.178 6.023 1.00 17.17 ? 13 GPN B "C7'" 1 +HETATM 237 O "O7'" . GPN B 1 6 ? 10.556 29.709 5.769 1.00 17.02 ? 13 GPN B "O7'" 1 +HETATM 238 C "C5'" . GPN B 1 6 ? 10.686 32.362 6.421 1.00 21.26 ? 13 GPN B "C5'" 1 +HETATM 239 C C . GPN B 1 6 ? 10.325 32.633 4.954 1.00 23.98 ? 13 GPN B C 1 +HETATM 240 O O . GPN B 1 6 ? 9.289 33.471 4.877 1.00 25.63 ? 13 GPN B O 1 +HETATM 241 N "N4'" . GPN B 1 6 ? 11.789 31.429 6.469 1.00 18.34 ? 13 GPN B "N4'" 1 +HETATM 242 C "C3'" . GPN B 1 6 ? 13.061 32.086 6.724 1.00 17.50 ? 13 GPN B "C3'" 1 +HETATM 243 C "C2'" . GPN B 1 6 ? 13.238 32.412 8.242 1.00 16.77 ? 13 GPN B "C2'" 1 +HETATM 244 N N . GPN B 1 6 ? 13.105 31.234 9.105 1.00 15.44 ? 13 GPN B N 1 +HETATM 245 N N9 . GPN B 1 6 ? 12.538 28.026 5.428 1.00 14.67 ? 13 GPN B N9 1 +HETATM 246 C C8 . GPN B 1 6 ? 11.954 26.879 5.926 1.00 14.48 ? 13 GPN B C8 1 +HETATM 247 N N7 . GPN B 1 6 ? 11.928 25.893 5.072 1.00 14.48 ? 13 GPN B N7 1 +HETATM 248 C C5 . GPN B 1 6 ? 12.543 26.435 3.926 1.00 14.63 ? 13 GPN B C5 1 +HETATM 249 C C6 . GPN B 1 6 ? 12.844 25.828 2.663 1.00 14.94 ? 13 GPN B C6 1 +HETATM 250 O O6 . GPN B 1 6 ? 12.591 24.680 2.308 1.00 15.62 ? 13 GPN B O6 1 +HETATM 251 N N1 . GPN B 1 6 ? 13.499 26.679 1.765 1.00 14.70 ? 13 GPN B N1 1 +HETATM 252 C C2 . GPN B 1 6 ? 13.827 27.990 2.055 1.00 14.53 ? 13 GPN B C2 1 +HETATM 253 N N2 . GPN B 1 6 ? 14.441 28.710 1.106 1.00 14.83 ? 13 GPN B N2 1 +HETATM 254 N N3 . GPN B 1 6 ? 13.552 28.564 3.241 1.00 14.80 ? 13 GPN B N3 1 +HETATM 255 C C4 . GPN B 1 6 ? 12.912 27.734 4.128 1.00 14.62 ? 13 GPN B C4 1 +HETATM 256 N N . NH2 B 1 7 ? 11.153 32.621 4.019 1.00 24.88 ? 14 NH2 B N 1 +HETATM 257 O O . HOH C 2 . ? 20.101 22.543 17.442 1.00 11.15 ? 16 HOH A O 1 +HETATM 258 O O . HOH C 2 . ? 19.959 26.216 13.196 1.00 11.02 ? 17 HOH A O 1 +HETATM 259 O O . HOH C 2 . ? 25.092 18.388 12.474 1.00 17.99 ? 20 HOH A O 1 +HETATM 260 O O . HOH C 2 . ? 22.077 17.645 20.499 1.00 18.11 ? 22 HOH A O 1 +HETATM 261 O O . HOH C 2 . ? 15.810 29.887 -2.218 1.00 28.79 ? 25 HOH A O 1 +HETATM 262 O O . HOH C 2 . ? 18.729 15.125 20.862 1.00 49.24 ? 27 HOH A O 1 +HETATM 263 O O . HOH C 2 . ? 18.373 30.050 3.042 1.00 15.15 ? 31 HOH A O 1 +HETATM 264 O O . HOH C 2 . ? 27.379 23.518 18.699 1.00 20.32 ? 36 HOH A O 1 +HETATM 265 O O . HOH C 2 . ? 26.454 15.040 12.976 1.00 20.20 ? 39 HOH A O 1 +HETATM 266 O O . HOH C 2 . ? 16.953 22.039 0.596 1.00 33.65 ? 40 HOH A O 1 +HETATM 267 O O . HOH C 2 . ? 17.844 28.311 9.584 1.00 32.99 ? 41 HOH A O 1 +HETATM 268 O O . HOH C 2 . ? 18.054 28.329 12.162 1.00 14.61 ? 42 HOH A O 1 +HETATM 269 O O . HOH C 2 . ? 23.860 15.203 11.795 1.00 32.18 ? 44 HOH A O 1 +HETATM 270 O O . HOH C 2 . ? 25.849 21.219 13.502 1.00 32.38 ? 47 HOH A O 1 +HETATM 271 O O . HOH C 2 . ? 20.637 31.818 12.736 1.00 31.04 ? 49 HOH A O 1 +HETATM 272 O O . HOH C 2 . ? 21.981 21.759 6.145 1.00 39.12 ? 55 HOH A O 1 +HETATM 273 O O . HOH C 2 . ? 21.461 15.167 21.753 1.00 50.37 ? 58 HOH A O 1 +HETATM 274 O O . HOH C 2 . ? 18.235 30.294 -9.510 1.00 41.40 ? 59 HOH A O 1 +HETATM 275 O O . HOH C 2 . ? 19.345 30.181 8.854 1.00 49.02 ? 65 HOH A O 1 +HETATM 276 O O . HOH C 2 . ? 27.852 18.275 9.485 1.00 60.31 ? 66 HOH A O 1 +HETATM 277 O O . HOH C 2 . ? 16.922 30.932 5.761 1.00 20.94 ? 67 HOH A O 1 +HETATM 278 O O . HOH C 2 . ? 22.145 18.347 8.517 1.00 45.15 ? 68 HOH A O 1 +HETATM 279 O O . HOH C 2 . ? 28.565 17.772 21.167 1.00 52.20 ? 75 HOH A O 1 +HETATM 280 O O . HOH C 2 . ? 14.853 21.649 2.725 1.00 58.11 ? 76 HOH A O 1 +HETATM 281 O O . HOH C 2 . ? 16.162 20.478 4.848 1.00 48.41 ? 79 HOH A O 1 +HETATM 282 O O . HOH C 2 . ? 19.143 32.618 -8.030 1.00 46.20 ? 80 HOH A O 1 +HETATM 283 O O . HOH C 2 . ? 19.699 19.977 6.454 1.00 62.29 ? 82 HOH A O 1 +HETATM 284 O O . HOH C 2 . ? 22.164 20.643 3.643 1.00 57.85 ? 86 HOH A O 1 +HETATM 285 O O . HOH C 2 . ? 17.539 32.872 -5.663 1.00 67.56 ? 88 HOH A O 1 +HETATM 286 O O . HOH C 2 . ? 22.255 32.770 7.824 1.00 67.55 ? 89 HOH A O 1 +HETATM 287 O O . HOH C 2 . ? 25.315 31.068 5.231 1.00 50.12 ? 91 HOH A O 1 +HETATM 288 O O . HOH C 2 . ? 24.404 17.932 9.913 1.00 66.13 ? 95 HOH A O 1 +HETATM 289 O O . HOH C 2 . ? 20.583 32.280 10.027 1.00 59.79 ? 96 HOH A O 1 +HETATM 290 O O . HOH D 2 . ? 18.267 25.194 15.573 1.00 7.87 ? 15 HOH B O 1 +HETATM 291 O O . HOH D 2 . ? 16.252 26.473 13.400 1.00 9.86 ? 18 HOH B O 1 +HETATM 292 O O . HOH D 2 . ? 15.727 30.148 8.727 1.00 17.01 ? 19 HOH B O 1 +HETATM 293 O O . HOH D 2 . ? 18.771 20.350 19.041 1.00 20.87 ? 21 HOH B O 1 +HETATM 294 O O . HOH D 2 . ? 17.254 17.032 19.150 1.00 12.72 ? 23 HOH B O 1 +HETATM 295 O O . HOH D 2 . ? 13.992 33.155 11.812 1.00 26.99 ? 24 HOH B O 1 +HETATM 296 O O . HOH D 2 . ? 13.472 31.284 3.403 1.00 24.47 ? 26 HOH B O 1 +HETATM 297 O O . HOH D 2 . ? 17.978 12.756 11.553 1.00 27.69 ? 28 HOH B O 1 +HETATM 298 O O . HOH D 2 . ? 17.175 22.745 16.597 1.00 19.12 ? 29 HOH B O 1 +HETATM 299 O O . HOH D 2 . ? 11.408 32.834 0.621 1.00 48.15 ? 30 HOH B O 1 +HETATM 300 O O . HOH D 2 . ? 21.231 11.372 10.797 1.00 43.36 ? 32 HOH B O 1 +HETATM 301 O O . HOH D 2 . ? 9.888 23.453 15.941 1.00 39.52 ? 33 HOH B O 1 +HETATM 302 O O . HOH D 2 . ? 10.330 23.794 5.833 1.00 24.96 ? 34 HOH B O 1 +HETATM 303 O O . HOH D 2 . ? 8.309 31.212 9.601 1.00 19.61 ? 35 HOH B O 1 +HETATM 304 O O . HOH D 2 . ? 8.281 28.207 7.085 1.00 34.02 ? 37 HOH B O 1 +HETATM 305 O O . HOH D 2 . ? 16.368 32.405 10.649 1.00 27.31 ? 38 HOH B O 1 +HETATM 306 O O . HOH D 2 . ? 17.885 31.160 12.454 1.00 24.17 ? 43 HOH B O 1 +HETATM 307 O O . HOH D 2 . ? 9.014 24.953 14.051 1.00 32.16 ? 45 HOH B O 1 +HETATM 308 O O . HOH D 2 . ? 9.382 27.447 12.806 1.00 22.53 ? 46 HOH B O 1 +HETATM 309 O O . HOH D 2 . ? 8.750 28.410 10.437 1.00 39.82 ? 48 HOH B O 1 +HETATM 310 O O . HOH D 2 . ? 9.108 20.658 16.695 1.00 36.58 ? 50 HOH B O 1 +HETATM 311 O O . HOH D 2 . ? 9.217 24.269 8.368 1.00 53.71 ? 51 HOH B O 1 +HETATM 312 O O . HOH D 2 . ? 11.107 22.535 11.412 1.00 37.59 ? 52 HOH B O 1 +HETATM 313 O O . HOH D 2 . ? 14.243 32.154 0.648 1.00 60.12 ? 53 HOH B O 1 +HETATM 314 O O . HOH D 2 . ? 16.485 35.496 10.217 1.00 69.30 ? 54 HOH B O 1 +HETATM 315 O O . HOH D 2 . ? 16.677 31.031 0.578 1.00 43.04 ? 56 HOH B O 1 +HETATM 316 O O . HOH D 2 . ? 6.860 32.206 7.570 1.00 39.67 ? 57 HOH B O 1 +HETATM 317 O O . HOH D 2 . ? 9.912 26.585 8.672 1.00 47.14 ? 60 HOH B O 1 +HETATM 318 O O . HOH D 2 . ? 10.312 19.462 18.969 1.00 32.49 ? 61 HOH B O 1 +HETATM 319 O O . HOH D 2 . ? 11.069 22.184 14.013 1.00 49.69 ? 62 HOH B O 1 +HETATM 320 O O . HOH D 2 . ? 13.451 18.666 10.665 1.00 33.36 ? 63 HOH B O 1 +HETATM 321 O O . HOH D 2 . ? 18.445 37.611 11.358 1.00 53.26 ? 64 HOH B O 1 +HETATM 322 O O . HOH D 2 . ? 18.632 16.666 9.214 1.00 56.96 ? 69 HOH B O 1 +HETATM 323 O O . HOH D 2 . ? 19.637 18.730 20.979 1.00 72.97 ? 70 HOH B O 1 +HETATM 324 O O . HOH D 2 . ? 12.501 20.528 6.893 1.00 44.23 ? 71 HOH B O 1 +HETATM 325 O O . HOH D 2 . ? 11.693 22.337 3.127 1.00 44.25 ? 72 HOH B O 1 +HETATM 326 O O . HOH D 2 . ? 20.392 14.673 10.648 1.00 44.75 ? 73 HOH B O 1 +HETATM 327 O O . HOH D 2 . ? 10.012 25.022 11.316 1.00 56.83 ? 74 HOH B O 1 +HETATM 328 O O . HOH D 2 . ? 5.563 31.712 0.456 1.00 64.63 ? 77 HOH B O 1 +HETATM 329 O O . HOH D 2 . ? 11.552 20.629 9.514 1.00 40.17 ? 78 HOH B O 1 +HETATM 330 O O . HOH D 2 . ? 10.334 34.439 9.970 1.00 45.34 ? 81 HOH B O 1 +HETATM 331 O O . HOH D 2 . ? 7.154 31.843 2.730 1.00 55.16 ? 83 HOH B O 1 +HETATM 332 O O . HOH D 2 . ? 15.290 18.764 8.443 1.00 56.83 ? 84 HOH B O 1 +HETATM 333 O O . HOH D 2 . ? 17.080 12.385 22.913 1.00 64.62 ? 85 HOH B O 1 +HETATM 334 O O . HOH D 2 . ? 13.053 16.155 9.714 1.00 60.83 ? 87 HOH B O 1 +HETATM 335 O O . HOH D 2 . ? 18.791 34.252 10.976 1.00 71.01 ? 90 HOH B O 1 +HETATM 336 O O . HOH D 2 . ? 8.475 34.581 8.255 1.00 62.25 ? 92 HOH B O 1 +HETATM 337 O O . HOH D 2 . ? 15.137 33.624 3.543 1.00 70.83 ? 93 HOH B O 1 +HETATM 338 O O . HOH D 2 . ? 9.180 33.331 1.775 1.00 55.80 ? 94 HOH B O 1 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 CPN 1 1 1 CPN CPN A . n +A 1 2 GPN 2 2 2 GPN GPN A . n +A 1 3 TPN 3 3 3 TPN TPN A . n +A 1 4 APN 4 4 4 APN APN A . n +A 1 5 CPN 5 5 5 CPN CPN A . n +A 1 6 GPN 6 6 6 GPN GPN A . n +A 1 7 NH2 7 7 7 NH2 NH2 A . n +B 1 1 CPN 1 8 8 CPN CPN B . n +B 1 2 GPN 2 9 9 GPN GPN B . n +B 1 3 TPN 3 10 10 TPN TPN B . n +B 1 4 APN 4 11 11 APN APN B . n +B 1 5 CPN 5 12 12 CPN CPN B . n +B 1 6 GPN 6 13 13 GPN GPN B . n +B 1 7 NH2 7 14 14 NH2 NH2 B . n +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.pdb_mon_id +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +C 2 HOH 1 16 16 HOH HOH A . +C 2 HOH 2 17 17 HOH HOH A . +C 2 HOH 3 20 20 HOH HOH A . +C 2 HOH 4 22 22 HOH HOH A . +C 2 HOH 5 25 25 HOH HOH A . +C 2 HOH 6 27 27 HOH HOH A . +C 2 HOH 7 31 31 HOH HOH A . +C 2 HOH 8 36 36 HOH HOH A . +C 2 HOH 9 39 39 HOH HOH A . +C 2 HOH 10 40 40 HOH HOH A . +C 2 HOH 11 41 41 HOH HOH A . +C 2 HOH 12 42 42 HOH HOH A . +C 2 HOH 13 44 44 HOH HOH A . +C 2 HOH 14 47 47 HOH HOH A . +C 2 HOH 15 49 49 HOH HOH A . +C 2 HOH 16 55 55 HOH HOH A . +C 2 HOH 17 58 58 HOH HOH A . +C 2 HOH 18 59 59 HOH HOH A . +C 2 HOH 19 65 65 HOH HOH A . +C 2 HOH 20 66 66 HOH HOH A . +C 2 HOH 21 67 67 HOH HOH A . +C 2 HOH 22 68 68 HOH HOH A . +C 2 HOH 23 75 75 HOH HOH A . +C 2 HOH 24 76 76 HOH HOH A . +C 2 HOH 25 79 79 HOH HOH A . +C 2 HOH 26 80 80 HOH HOH A . +C 2 HOH 27 82 82 HOH HOH A . +C 2 HOH 28 86 86 HOH HOH A . +C 2 HOH 29 88 88 HOH HOH A . +C 2 HOH 30 89 89 HOH HOH A . +C 2 HOH 31 91 91 HOH HOH A . +C 2 HOH 32 95 95 HOH HOH A . +C 2 HOH 33 96 96 HOH HOH A . +D 2 HOH 1 15 15 HOH HOH B . +D 2 HOH 2 18 18 HOH HOH B . +D 2 HOH 3 19 19 HOH HOH B . +D 2 HOH 4 21 21 HOH HOH B . +D 2 HOH 5 23 23 HOH HOH B . +D 2 HOH 6 24 24 HOH HOH B . +D 2 HOH 7 26 26 HOH HOH B . +D 2 HOH 8 28 28 HOH HOH B . +D 2 HOH 9 29 29 HOH HOH B . +D 2 HOH 10 30 30 HOH HOH B . +D 2 HOH 11 32 32 HOH HOH B . +D 2 HOH 12 33 33 HOH HOH B . +D 2 HOH 13 34 34 HOH HOH B . +D 2 HOH 14 35 35 HOH HOH B . +D 2 HOH 15 37 37 HOH HOH B . +D 2 HOH 16 38 38 HOH HOH B . +D 2 HOH 17 43 43 HOH HOH B . +D 2 HOH 18 45 45 HOH HOH B . +D 2 HOH 19 46 46 HOH HOH B . +D 2 HOH 20 48 48 HOH HOH B . +D 2 HOH 21 50 50 HOH HOH B . +D 2 HOH 22 51 51 HOH HOH B . +D 2 HOH 23 52 52 HOH HOH B . +D 2 HOH 24 53 53 HOH HOH B . +D 2 HOH 25 54 54 HOH HOH B . +D 2 HOH 26 56 56 HOH HOH B . +D 2 HOH 27 57 57 HOH HOH B . +D 2 HOH 28 60 60 HOH HOH B . +D 2 HOH 29 61 61 HOH HOH B . +D 2 HOH 30 62 62 HOH HOH B . +D 2 HOH 31 63 63 HOH HOH B . +D 2 HOH 32 64 64 HOH HOH B . +D 2 HOH 33 69 69 HOH HOH B . +D 2 HOH 34 70 70 HOH HOH B . +D 2 HOH 35 71 71 HOH HOH B . +D 2 HOH 36 72 72 HOH HOH B . +D 2 HOH 37 73 73 HOH HOH B . +D 2 HOH 38 74 74 HOH HOH B . +D 2 HOH 39 77 77 HOH HOH B . +D 2 HOH 40 78 78 HOH HOH B . +D 2 HOH 41 81 81 HOH HOH B . +D 2 HOH 42 83 83 HOH HOH B . +D 2 HOH 43 84 84 HOH HOH B . +D 2 HOH 44 85 85 HOH HOH B . +D 2 HOH 45 87 87 HOH HOH B . +D 2 HOH 46 90 90 HOH HOH B . +D 2 HOH 47 92 92 HOH HOH B . +D 2 HOH 48 93 93 HOH HOH B . +D 2 HOH 49 94 94 HOH HOH B . +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_defined_assembly +_pdbx_struct_assembly.method_details ? +_pdbx_struct_assembly.oligomeric_details dimeric +_pdbx_struct_assembly.oligomeric_count 2 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1 +_pdbx_struct_assembly_gen.asym_id_list A,B,C,D +# +_pdbx_struct_oper_list.id 1 +_pdbx_struct_oper_list.type 'identity operation' +_pdbx_struct_oper_list.name 1_555 +_pdbx_struct_oper_list.symmetry_operation x,y,z +_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 +_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 +_pdbx_struct_oper_list.vector[1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 +_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 +_pdbx_struct_oper_list.vector[2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 +_pdbx_struct_oper_list.vector[3] 0.0000000000 +# +loop_ +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.revision_date +1 'Structure model' 1 0 1997-02-25 +2 'Structure model' 1 1 2008-05-22 +3 'Structure model' 1 2 2011-07-13 +4 'Structure model' 1 3 2012-03-28 +5 'Structure model' 2 0 2023-11-15 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +_pdbx_audit_revision_details.details ? +# +loop_ +_pdbx_audit_revision_group.ordinal +_pdbx_audit_revision_group.revision_ordinal +_pdbx_audit_revision_group.data_content_type +_pdbx_audit_revision_group.group +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Non-polymer description' +3 3 'Structure model' 'Version format compliance' +4 4 'Structure model' Other +5 5 'Structure model' Advisory +6 5 'Structure model' 'Atomic model' +7 5 'Structure model' 'Data collection' +8 5 'Structure model' 'Database references' +9 5 'Structure model' 'Derived calculations' +# +loop_ +_pdbx_audit_revision_category.ordinal +_pdbx_audit_revision_category.revision_ordinal +_pdbx_audit_revision_category.data_content_type +_pdbx_audit_revision_category.category +1 5 'Structure model' atom_site +2 5 'Structure model' chem_comp_atom +3 5 'Structure model' chem_comp_bond +4 5 'Structure model' database_2 +5 5 'Structure model' pdbx_validate_close_contact +6 5 'Structure model' struct_conn +7 5 'Structure model' struct_site +# +loop_ +_pdbx_audit_revision_item.ordinal +_pdbx_audit_revision_item.revision_ordinal +_pdbx_audit_revision_item.data_content_type +_pdbx_audit_revision_item.item +1 5 'Structure model' '_atom_site.auth_atom_id' +2 5 'Structure model' '_atom_site.label_atom_id' +3 5 'Structure model' '_database_2.pdbx_DOI' +4 5 'Structure model' '_database_2.pdbx_database_accession' +5 5 'Structure model' '_pdbx_validate_close_contact.auth_atom_id_1' +6 5 'Structure model' '_struct_conn.pdbx_leaving_atom_flag' +7 5 'Structure model' '_struct_conn.ptnr1_label_atom_id' +8 5 'Structure model' '_struct_conn.ptnr2_label_atom_id' +9 5 'Structure model' '_struct_site.pdbx_auth_asym_id' +10 5 'Structure model' '_struct_site.pdbx_auth_comp_id' +11 5 'Structure model' '_struct_site.pdbx_auth_seq_id' +# +loop_ +_refine_B_iso.class +_refine_B_iso.details +_refine_B_iso.treatment +_refine_B_iso.pdbx_refine_id +'ALL ATOMS' TR isotropic 'X-RAY DIFFRACTION' +'ALL WATERS' TR isotropic 'X-RAY DIFFRACTION' +# +loop_ +_refine_occupancy.class +_refine_occupancy.treatment +_refine_occupancy.pdbx_refine_id +'ALL ATOMS' fix 'X-RAY DIFFRACTION' +'ALL WATERS' fix 'X-RAY DIFFRACTION' +# +loop_ +_software.name +_software.classification +_software.version +_software.citation_id +_software.pdbx_ordinal +MLPHARE phasing . ? 1 +X-PLOR refinement 3.1 ? 2 +DENZO 'data reduction' . ? 3 +CCP4 'data scaling' . ? 4 +# +loop_ +_pdbx_validate_close_contact.id +_pdbx_validate_close_contact.PDB_model_num +_pdbx_validate_close_contact.auth_atom_id_1 +_pdbx_validate_close_contact.auth_asym_id_1 +_pdbx_validate_close_contact.auth_comp_id_1 +_pdbx_validate_close_contact.auth_seq_id_1 +_pdbx_validate_close_contact.PDB_ins_code_1 +_pdbx_validate_close_contact.label_alt_id_1 +_pdbx_validate_close_contact.auth_atom_id_2 +_pdbx_validate_close_contact.auth_asym_id_2 +_pdbx_validate_close_contact.auth_comp_id_2 +_pdbx_validate_close_contact.auth_seq_id_2 +_pdbx_validate_close_contact.PDB_ins_code_2 +_pdbx_validate_close_contact.label_alt_id_2 +_pdbx_validate_close_contact.dist +1 1 O A TPN 3 ? B O A HOH 65 ? ? 1.92 +2 1 O B TPN 10 ? A O B HOH 33 ? ? 2.15 +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +APN "C8'" C N N 1 +APN "C7'" C N N 2 +APN "O7'" O N N 3 +APN "C5'" C N N 4 +APN C C N N 5 +APN O O N N 6 +APN OXT O N N 7 +APN "N4'" N N N 8 +APN "C3'" C N N 9 +APN "C2'" C N N 10 +APN N N N N 11 +APN N9 N Y N 12 +APN C8 C Y N 13 +APN N7 N Y N 14 +APN C5 C Y N 15 +APN C6 C Y N 16 +APN N6 N N N 17 +APN N1 N Y N 18 +APN C2 C Y N 19 +APN N3 N Y N 20 +APN C4 C Y N 21 +APN "H8'1" H N N 22 +APN "H8'2" H N N 23 +APN "H5'1" H N N 24 +APN "H5'2" H N N 25 +APN HXT H N N 26 +APN "H3'1" H N N 27 +APN "H3'2" H N N 28 +APN "H2'1" H N N 29 +APN "H2'2" H N N 30 +APN H H N N 31 +APN H2 H N N 32 +APN H3 H N N 33 +APN H8 H N N 34 +APN HN61 H N N 35 +APN HN62 H N N 36 +APN H21 H N N 37 +CPN "C8'" C N N 38 +CPN "C7'" C N N 39 +CPN "O7'" O N N 40 +CPN "C5'" C N N 41 +CPN C C N N 42 +CPN O O N N 43 +CPN OXT O N N 44 +CPN "N4'" N N N 45 +CPN "C3'" C N N 46 +CPN "C2'" C N N 47 +CPN N N N N 48 +CPN N1 N N N 49 +CPN C2 C N N 50 +CPN N3 N N N 51 +CPN C4 C N N 52 +CPN C5 C N N 53 +CPN C6 C N N 54 +CPN O2 O N N 55 +CPN N4 N N N 56 +CPN "H8'1" H N N 57 +CPN "H8'2" H N N 58 +CPN "H5'1" H N N 59 +CPN "H5'2" H N N 60 +CPN HXT H N N 61 +CPN "H3'1" H N N 62 +CPN "H3'2" H N N 63 +CPN "H2'1" H N N 64 +CPN "H2'2" H N N 65 +CPN H H N N 66 +CPN H2 H N N 67 +CPN H3 H N N 68 +CPN H5 H N N 69 +CPN H6 H N N 70 +CPN HN41 H N N 71 +CPN HN42 H N N 72 +GPN "C8'" C N N 73 +GPN "C7'" C N N 74 +GPN "O7'" O N N 75 +GPN "C5'" C N N 76 +GPN C C N N 77 +GPN O O N N 78 +GPN OXT O N N 79 +GPN "N4'" N N N 80 +GPN "C3'" C N N 81 +GPN "C2'" C N N 82 +GPN N N N N 83 +GPN N9 N Y N 84 +GPN C8 C Y N 85 +GPN N7 N Y N 86 +GPN C5 C Y N 87 +GPN C6 C N N 88 +GPN O6 O N N 89 +GPN N1 N N N 90 +GPN C2 C N N 91 +GPN N2 N N N 92 +GPN N3 N N N 93 +GPN C4 C Y N 94 +GPN "H8'1" H N N 95 +GPN "H8'2" H N N 96 +GPN "H5'1" H N N 97 +GPN "H5'2" H N N 98 +GPN HXT H N N 99 +GPN "H3'1" H N N 100 +GPN "H3'2" H N N 101 +GPN "H2'1" H N N 102 +GPN "H2'2" H N N 103 +GPN H H N N 104 +GPN H2 H N N 105 +GPN H3 H N N 106 +GPN H8 H N N 107 +GPN HN1 H N N 108 +GPN HN21 H N N 109 +GPN HN22 H N N 110 +HOH O O N N 111 +HOH H1 H N N 112 +HOH H2 H N N 113 +NH2 N N N N 114 +NH2 HN1 H N N 115 +NH2 HN2 H N N 116 +TPN "C8'" C N N 117 +TPN "C7'" C N N 118 +TPN "O7'" O N N 119 +TPN "C5'" C N N 120 +TPN C C N N 121 +TPN O O N N 122 +TPN OXT O N N 123 +TPN "N4'" N N N 124 +TPN "C3'" C N N 125 +TPN "C2'" C N N 126 +TPN N N N N 127 +TPN N1 N N N 128 +TPN C6 C N N 129 +TPN C2 C N N 130 +TPN O2 O N N 131 +TPN N3 N N N 132 +TPN C4 C N N 133 +TPN O4 O N N 134 +TPN C5 C N N 135 +TPN C5M C N N 136 +TPN "H8'1" H N N 137 +TPN "H8'2" H N N 138 +TPN "H5'1" H N N 139 +TPN "H5'2" H N N 140 +TPN HXT H N N 141 +TPN "H3'1" H N N 142 +TPN "H3'2" H N N 143 +TPN "H2'1" H N N 144 +TPN "H2'2" H N N 145 +TPN H H N N 146 +TPN H2 H N N 147 +TPN H3 H N N 148 +TPN H6 H N N 149 +TPN HN3 H N N 150 +TPN HM51 H N N 151 +TPN HM52 H N N 152 +TPN HM53 H N N 153 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +APN "C8'" "C7'" sing N N 1 +APN "C8'" N9 sing N N 2 +APN "C8'" "H8'1" sing N N 3 +APN "C8'" "H8'2" sing N N 4 +APN "C7'" "O7'" doub N N 5 +APN "C7'" "N4'" sing N N 6 +APN "C5'" C sing N N 7 +APN "C5'" "N4'" sing N N 8 +APN "C5'" "H5'1" sing N N 9 +APN "C5'" "H5'2" sing N N 10 +APN C O doub N N 11 +APN C OXT sing N N 12 +APN OXT HXT sing N N 13 +APN "N4'" "C3'" sing N N 14 +APN "C3'" "C2'" sing N N 15 +APN "C3'" "H3'1" sing N N 16 +APN "C3'" "H3'2" sing N N 17 +APN "C2'" N sing N N 18 +APN "C2'" "H2'1" sing N N 19 +APN "C2'" "H2'2" sing N N 20 +APN N H sing N N 21 +APN N H2 sing N N 22 +APN N H3 sing N N 23 +APN N9 C8 sing Y N 24 +APN N9 C4 sing Y N 25 +APN C8 N7 doub Y N 26 +APN C8 H8 sing N N 27 +APN N7 C5 sing Y N 28 +APN C5 C6 sing Y N 29 +APN C5 C4 doub Y N 30 +APN C6 N6 sing N N 31 +APN C6 N1 doub Y N 32 +APN N6 HN61 sing N N 33 +APN N6 HN62 sing N N 34 +APN N1 C2 sing Y N 35 +APN C2 N3 doub Y N 36 +APN C2 H21 sing N N 37 +APN N3 C4 sing Y N 38 +CPN "C8'" "C7'" sing N N 39 +CPN "C8'" N1 sing N N 40 +CPN "C8'" "H8'1" sing N N 41 +CPN "C8'" "H8'2" sing N N 42 +CPN "C7'" "O7'" doub N N 43 +CPN "C7'" "N4'" sing N N 44 +CPN "C5'" C sing N N 45 +CPN "C5'" "N4'" sing N N 46 +CPN "C5'" "H5'1" sing N N 47 +CPN "C5'" "H5'2" sing N N 48 +CPN C O doub N N 49 +CPN C OXT sing N N 50 +CPN OXT HXT sing N N 51 +CPN "N4'" "C3'" sing N N 52 +CPN "C3'" "C2'" sing N N 53 +CPN "C3'" "H3'1" sing N N 54 +CPN "C3'" "H3'2" sing N N 55 +CPN "C2'" N sing N N 56 +CPN "C2'" "H2'1" sing N N 57 +CPN "C2'" "H2'2" sing N N 58 +CPN N H sing N N 59 +CPN N H2 sing N N 60 +CPN N H3 sing N N 61 +CPN N1 C2 sing N N 62 +CPN N1 C6 sing N N 63 +CPN C2 N3 sing N N 64 +CPN C2 O2 doub N N 65 +CPN N3 C4 doub N N 66 +CPN C4 C5 sing N N 67 +CPN C4 N4 sing N N 68 +CPN C5 C6 doub N N 69 +CPN C5 H5 sing N N 70 +CPN C6 H6 sing N N 71 +CPN N4 HN41 sing N N 72 +CPN N4 HN42 sing N N 73 +GPN "C8'" "C7'" sing N N 74 +GPN "C8'" N9 sing N N 75 +GPN "C8'" "H8'1" sing N N 76 +GPN "C8'" "H8'2" sing N N 77 +GPN "C7'" "O7'" doub N N 78 +GPN "C7'" "N4'" sing N N 79 +GPN "C5'" C sing N N 80 +GPN "C5'" "N4'" sing N N 81 +GPN "C5'" "H5'1" sing N N 82 +GPN "C5'" "H5'2" sing N N 83 +GPN C O doub N N 84 +GPN C OXT sing N N 85 +GPN OXT HXT sing N N 86 +GPN "N4'" "C3'" sing N N 87 +GPN "C3'" "C2'" sing N N 88 +GPN "C3'" "H3'1" sing N N 89 +GPN "C3'" "H3'2" sing N N 90 +GPN "C2'" N sing N N 91 +GPN "C2'" "H2'1" sing N N 92 +GPN "C2'" "H2'2" sing N N 93 +GPN N H sing N N 94 +GPN N H2 sing N N 95 +GPN N H3 sing N N 96 +GPN N9 C8 sing Y N 97 +GPN N9 C4 sing Y N 98 +GPN C8 N7 doub Y N 99 +GPN C8 H8 sing N N 100 +GPN N7 C5 sing Y N 101 +GPN C5 C6 sing N N 102 +GPN C5 C4 doub Y N 103 +GPN C6 O6 doub N N 104 +GPN C6 N1 sing N N 105 +GPN N1 C2 sing N N 106 +GPN N1 HN1 sing N N 107 +GPN C2 N2 sing N N 108 +GPN C2 N3 doub N N 109 +GPN N2 HN21 sing N N 110 +GPN N2 HN22 sing N N 111 +GPN N3 C4 sing N N 112 +HOH O H1 sing N N 113 +HOH O H2 sing N N 114 +NH2 N HN1 sing N N 115 +NH2 N HN2 sing N N 116 +TPN "C8'" "C7'" sing N N 117 +TPN "C8'" N1 sing N N 118 +TPN "C8'" "H8'1" sing N N 119 +TPN "C8'" "H8'2" sing N N 120 +TPN "C7'" "O7'" doub N N 121 +TPN "C7'" "N4'" sing N N 122 +TPN "C5'" C sing N N 123 +TPN "C5'" "N4'" sing N N 124 +TPN "C5'" "H5'1" sing N N 125 +TPN "C5'" "H5'2" sing N N 126 +TPN C O doub N N 127 +TPN C OXT sing N N 128 +TPN OXT HXT sing N N 129 +TPN "N4'" "C3'" sing N N 130 +TPN "C3'" "C2'" sing N N 131 +TPN "C3'" "H3'1" sing N N 132 +TPN "C3'" "H3'2" sing N N 133 +TPN "C2'" N sing N N 134 +TPN "C2'" "H2'1" sing N N 135 +TPN "C2'" "H2'2" sing N N 136 +TPN N H sing N N 137 +TPN N H2 sing N N 138 +TPN N H3 sing N N 139 +TPN N1 C6 sing N N 140 +TPN N1 C2 sing N N 141 +TPN C6 C5 doub N N 142 +TPN C6 H6 sing N N 143 +TPN C2 O2 doub N N 144 +TPN C2 N3 sing N N 145 +TPN N3 C4 sing N N 146 +TPN N3 HN3 sing N N 147 +TPN C4 O4 doub N N 148 +TPN C4 C5 sing N N 149 +TPN C5 C5M sing N N 150 +TPN C5M HM51 sing N N 151 +TPN C5M HM52 sing N N 152 +TPN C5M HM53 sing N N 153 +# +_ndb_struct_conf_na.entry_id 1PUP +_ndb_struct_conf_na.feature 'double helix' +# +loop_ +_ndb_struct_na_base_pair.model_number +_ndb_struct_na_base_pair.i_label_asym_id +_ndb_struct_na_base_pair.i_label_comp_id +_ndb_struct_na_base_pair.i_label_seq_id +_ndb_struct_na_base_pair.i_symmetry +_ndb_struct_na_base_pair.j_label_asym_id +_ndb_struct_na_base_pair.j_label_comp_id +_ndb_struct_na_base_pair.j_label_seq_id +_ndb_struct_na_base_pair.j_symmetry +_ndb_struct_na_base_pair.shear +_ndb_struct_na_base_pair.stretch +_ndb_struct_na_base_pair.stagger +_ndb_struct_na_base_pair.buckle +_ndb_struct_na_base_pair.propeller +_ndb_struct_na_base_pair.opening +_ndb_struct_na_base_pair.pair_number +_ndb_struct_na_base_pair.pair_name +_ndb_struct_na_base_pair.i_auth_asym_id +_ndb_struct_na_base_pair.i_auth_seq_id +_ndb_struct_na_base_pair.i_PDB_ins_code +_ndb_struct_na_base_pair.j_auth_asym_id +_ndb_struct_na_base_pair.j_auth_seq_id +_ndb_struct_na_base_pair.j_PDB_ins_code +_ndb_struct_na_base_pair.hbond_type_28 +_ndb_struct_na_base_pair.hbond_type_12 +1 A CPN 1 1_555 B GPN 6 1_555 0.045 -0.105 -0.001 10.313 -8.306 -3.673 1 A_CPN1:GPN13_B A 1 ? B 13 ? 19 1 +1 A GPN 2 1_555 B CPN 5 1_555 -0.142 -0.132 0.014 3.460 -7.788 -1.468 2 A_GPN2:CPN12_B A 2 ? B 12 ? 19 1 +1 A TPN 3 1_555 B APN 4 1_555 -0.150 -0.124 0.216 -4.319 -6.060 0.114 3 A_TPN3:APN11_B A 3 ? B 11 ? 20 1 +1 A APN 4 1_555 B TPN 3 1_555 0.200 -0.088 0.210 5.139 -5.282 -0.387 4 A_APN4:TPN10_B A 4 ? B 10 ? 20 1 +1 A CPN 5 1_555 B GPN 2 1_555 0.115 -0.081 -0.054 -2.534 -6.474 -1.784 5 A_CPN5:GPN9_B A 5 ? B 9 ? 19 1 +1 A GPN 6 1_555 B CPN 1 1_555 -0.125 -0.126 0.116 -11.868 -9.429 -3.347 6 A_GPN6:CPN8_B A 6 ? B 8 ? 19 1 +# +loop_ +_ndb_struct_na_base_pair_step.model_number +_ndb_struct_na_base_pair_step.i_label_asym_id_1 +_ndb_struct_na_base_pair_step.i_label_comp_id_1 +_ndb_struct_na_base_pair_step.i_label_seq_id_1 +_ndb_struct_na_base_pair_step.i_symmetry_1 +_ndb_struct_na_base_pair_step.j_label_asym_id_1 +_ndb_struct_na_base_pair_step.j_label_comp_id_1 +_ndb_struct_na_base_pair_step.j_label_seq_id_1 +_ndb_struct_na_base_pair_step.j_symmetry_1 +_ndb_struct_na_base_pair_step.i_label_asym_id_2 +_ndb_struct_na_base_pair_step.i_label_comp_id_2 +_ndb_struct_na_base_pair_step.i_label_seq_id_2 +_ndb_struct_na_base_pair_step.i_symmetry_2 +_ndb_struct_na_base_pair_step.j_label_asym_id_2 +_ndb_struct_na_base_pair_step.j_label_comp_id_2 +_ndb_struct_na_base_pair_step.j_label_seq_id_2 +_ndb_struct_na_base_pair_step.j_symmetry_2 +_ndb_struct_na_base_pair_step.shift +_ndb_struct_na_base_pair_step.slide +_ndb_struct_na_base_pair_step.rise +_ndb_struct_na_base_pair_step.tilt +_ndb_struct_na_base_pair_step.roll +_ndb_struct_na_base_pair_step.twist +_ndb_struct_na_base_pair_step.x_displacement +_ndb_struct_na_base_pair_step.y_displacement +_ndb_struct_na_base_pair_step.helical_rise +_ndb_struct_na_base_pair_step.inclination +_ndb_struct_na_base_pair_step.tip +_ndb_struct_na_base_pair_step.helical_twist +_ndb_struct_na_base_pair_step.step_number +_ndb_struct_na_base_pair_step.step_name +_ndb_struct_na_base_pair_step.i_auth_asym_id_1 +_ndb_struct_na_base_pair_step.i_auth_seq_id_1 +_ndb_struct_na_base_pair_step.i_PDB_ins_code_1 +_ndb_struct_na_base_pair_step.j_auth_asym_id_1 +_ndb_struct_na_base_pair_step.j_auth_seq_id_1 +_ndb_struct_na_base_pair_step.j_PDB_ins_code_1 +_ndb_struct_na_base_pair_step.i_auth_asym_id_2 +_ndb_struct_na_base_pair_step.i_auth_seq_id_2 +_ndb_struct_na_base_pair_step.i_PDB_ins_code_2 +_ndb_struct_na_base_pair_step.j_auth_asym_id_2 +_ndb_struct_na_base_pair_step.j_auth_seq_id_2 +_ndb_struct_na_base_pair_step.j_PDB_ins_code_2 +1 A CPN 1 1_555 B GPN 6 1_555 A GPN 2 1_555 B CPN 5 1_555 0.024 -2.397 3.385 -1.768 8.452 18.375 -10.165 -0.769 2.076 24.771 +5.180 20.287 1 AA_CPN1GPN2:CPN12GPN13_BB A 1 ? B 13 ? A 2 ? B 12 ? +1 A GPN 2 1_555 B CPN 5 1_555 A TPN 3 1_555 B APN 4 1_555 0.081 -2.980 3.462 -1.163 -1.126 19.250 -8.270 -0.871 3.617 -3.360 +3.469 19.318 2 AA_GPN2TPN3:APN11CPN12_BB A 2 ? B 12 ? A 3 ? B 11 ? +1 A TPN 3 1_555 B APN 4 1_555 A APN 4 1_555 B TPN 3 1_555 0.114 -2.010 2.988 -0.468 0.430 22.083 -5.394 -0.459 2.946 1.122 +1.220 22.092 3 AA_TPN3APN4:TPN10APN11_BB A 3 ? B 11 ? A 4 ? B 10 ? +1 A APN 4 1_555 B TPN 3 1_555 A CPN 5 1_555 B GPN 2 1_555 -0.068 -3.070 3.470 1.676 -0.783 17.804 -9.374 1.272 3.578 -2.520 +-5.397 17.899 4 AA_APN4CPN5:GPN9TPN10_BB A 4 ? B 10 ? A 5 ? B 9 ? +1 A CPN 5 1_555 B GPN 2 1_555 A GPN 6 1_555 B CPN 1 1_555 -0.321 -2.296 3.415 0.391 8.069 20.904 -8.653 0.960 2.367 21.243 +-1.030 22.395 5 AA_CPN5GPN6:CPN8GPN9_BB A 5 ? B 9 ? A 6 ? B 8 ? +# +_pdbx_entity_nonpoly.entity_id 2 +_pdbx_entity_nonpoly.name water +_pdbx_entity_nonpoly.comp_id HOH +# diff --git a/testing/tests/api/test_selecting.py b/testing/tests/api/test_selecting.py index bc183e7ac..d0515cb88 100644 --- a/testing/tests/api/test_selecting.py +++ b/testing/tests/api/test_selecting.py @@ -1,4 +1,5 @@ from pymol import cmd +from pymol import test_utils def test_select_operators(): @@ -15,3 +16,29 @@ def test_select_operators(): assert cmd.count_atoms("b > 5 & x == 1") == 0 assert cmd.count_atoms("b < 6 & y <= 3") == 1 assert cmd.count_atoms("b = 5 & z >= 2") == 1 + + +def test_pna_classified_as_nucleic(): + """PNA residues (CPN/TPN/APN/GPN) should be classified as polymer.nucleic""" + cmd.load(test_utils.datafile("1pup.cif")) + pna_sele = "resn CPN+TPN+APN+GPN" + n_pna = cmd.count_atoms(pna_sele) + assert n_pna > 0, "no PNA residues found" + n_nuc = cmd.count_atoms(pna_sele + " & polymer.nucleic") + assert n_nuc == n_pna, \ + f"only {n_nuc}/{n_pna} PNA atoms classified as polymer.nucleic" + + +def test_pna_guide_atoms_are_polymer(): + """PNA guide atoms should be flagged as polymer""" + cmd.load(test_utils.datafile("1pup.cif")) + pna_sele = "resn CPN+TPN+APN+GPN" + n_guide = cmd.count_atoms(pna_sele + " & guide & polymer") + assert n_guide > 0, "PNA has no polymer guide atoms" + + +def test_dna_rna_unchanged(): + """Existing DNA/RNA classification should be unaffected""" + cmd.load(test_utils.datafile("1ehz-5.pdb")) + assert cmd.count_atoms("polymer.nucleic") == 112 + assert cmd.count_atoms("guide") > 0