# ----------------------------------------------------------------------------- # ------------------------------------------------ # # --- LIST OF MONOMERS --- # data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh ALA ALA 'ALANINE ' L-peptide 10 5 ARG ARG 'ARGININE ' L-peptide 24 11 ASN ASN 'ASPARAGINE ' L-peptide 14 8 ASP ASP 'ASPARTIC-ACID ' L-peptide 12 8 CSH CSH 'CYSTEINE ' L-peptide 11 6 CYS CYS 'CYSTINE ' L-peptide 10 6 GLN GLN 'GLUTAMINE ' L-peptide 17 9 GLU GLU 'GLUTAMIC-ACID ' L-peptide 15 9 GLY GLY 'GLYCINE ' L-peptide 7 4 HIS HIS 'HISTIDINE ' L-peptide 18 10 ILE ILE 'ISOLEUCINE ' L-peptide 19 8 LEU LEU 'LEUCINE ' L-peptide 19 8 LYS LYS 'LYSINE ' L-peptide 22 9 MET MET 'METHIONINE ' L-peptide 17 8 MSE MSE 'SELENOMETHIONINE ' L-peptide 17 8 ORN ORN 'ORNITHINE ' L-peptide 18 8 PHE PHE 'PHENYLALANINE ' L-peptide 20 11 PRO PRO 'PROLINE ' L-peptide 14 7 SER SER 'SERINE ' L-peptide 11 6 THR THR 'THREONINE ' L-peptide 14 7 TRP TRP 'TRYPTOPHAN ' L-peptide 24 14 TYR TYR 'TYROSINE ' L-peptide 21 12 VAL VAL 'VALINE ' L-peptide 16 7 ACE ACE 'acetyl ' polymer 6 3 FOR FOR 'Formyl ' polymer 2 2 ABA ABA 'ALPHA-AMINOBUTYRIC ACID ' L-peptide 13 6 BOC BOC 'TERT-BUTYLOXYCARBONYL GROUP ' polymer 16 7 BMT BMT '4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREO ' L-peptide 31 13 SAR SAR 'SARCOSINE ' L-peptide 11 5 MLE MLE 'N-METHYLLEUCINE ' L-peptide 23 9 MVA MVA 'N-METHYLVALINE ' L-peptide 20 8 IVA IVA 'Isovaleric_acid ' polymer 15 6 DFO DFO '2,2-difluoro-3-hydrostatone ' polymer 27 14 NME NME 'N-methylamide ' polymer 6 2 AHT AHT '2-amino-2-hydroxyethyl-tyrosine ' L-peptide 27 16 PTR PTR 'PHOSPHOTYROSINE ' L-peptide 26 16 PCA PCA '5-pyrrolidone-2-carboxylic_acid ' L-peptide 14 8 HYP HYP '4-Hydroxyproline ' L-peptide 14 8 INI INI 'Amidinated_lysine_with_methyl_isonicotinimida' L-peptide 35 17 NLE NLE 'NORLEUCINE ' L-peptide 19 8 TYS TYS 'SULFONATED TYROSINE ' L-peptide 24 16 CGU CGU 'GAMMA-CARBOXY-GLUTAMIC ACID ' L-peptide 17 12 STA STA 'STATINE ' polymer 26 11 ILG ILG 'GLUTAMYL GROUP ' L-peptide 17 9 OCS OCS 'CYSTEINESULFONIC ACID ' L-peptide 13 9 KCX KCX 'LYSINE NZ-CARBOXYLIC ACID ' L-peptide 23 12 SAH SAH 'S-ADENOSYL-L-HOMOCYSTEINE ' L-peptide 43 25 SAM SAM 'S-ADENOSYLMETHIONINE ' L-peptide 47 26 SEP SEP 'PHOSPHOSERINE ' L-peptide 14 10 LLP LLP 'LYSINE-PYRIDOXAL-5*-PHOSPHATE ' L-peptide 38 24 5HP 5HP '5-Hydroxyproline ' L-peptide 14 8 CSO CSO 'S-HYDROXYCYSTINE ' L-peptide 12 7 ETA ETA 'ethanolamine ' polymer 9 4 TFA TFA 'TRIFLUOROACETYL GROUP ' polymer 6 6 ANI ANI '4-TRIFLUOROMEHYLANILINE ' polymer 17 11 MPR MPR 'BETA-MERCAPTOPROPIONATE ' polymer 9 5 DAM DAM 'N-METHYL-ALPHA-BETA-DEHYDROALANINE ' polymer 12 6 ACB ACB '2-AMINO-3-CARBONYLBUTANOIC ACID ' polymer 16 9 ADD ADD '2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-M ' polymer 54 23 CXM CXM 'N-CARBOXYMETHIONINE ' polymer 20 11 DIP DIP 'DIPENTYLAMINE ' polymer 11 11 BAL BAL 'BETA-ALANINE ' polymer 10 5 # ------------------------------------------------------ # # --- LIST OF RECOGNIZED MONOMERS --- # data_deriv_list loop_ _chem_comp_deriv.comp_id _chem_comp_deriv.source_comp_id _chem_comp_deriv.mod_id _chem_comp_deriv.three_letter_code _chem_comp_deriv.name _chem_comp_deriv.group ALA-D ALA PEPT-D ALA 'D-ALANINE ' D-peptide ARG-D ARG PEPT-D ARG 'D-ARGININE ' D-peptide ASN-D ASN PEPT-D ASN 'D-ASPARAGINE ' D-peptide ASP-D ASP PEPT-D ASP 'D-ASPARTIC-ACID ' D-peptide CSH-D CSH PEPT-D CSH 'D-CYSTEINE ' D-peptide CYS-D CYS PEPT-D CYS 'D-CYSTINE ' D-peptide GLN-D GLN PEPT-D GLN 'D-GLUTAMINE ' D-peptide GLU-D GLU PEPT-D GLU 'D-GLUTAMIC-ACID ' D-peptide HIS-D HIS PEPT-D HIS 'D-HISTIDINE ' D-peptide ILE-D ILE PEPT-D ILE 'D-ISOLEUCINE ' D-peptide LEU-D LEU PEPT-D LEU 'D-LEUCINE ' D-peptide LYS-D LYS PEPT-D LYS 'D-LYSINE ' D-peptide MET-D MET PEPT-D MET 'D-METHIONINE ' D-peptide MSE-D MSE PEPT-D MSE 'D-SELENOMETHIONINE ' D-peptide ORN-D ORN PEPT-D ORN 'D-ORNITHINE ' D-peptide PHE-D PHE PEPT-D PHE 'D-PHENYLALANINE ' D-peptide PRO-D PRO PEPT-D PRO 'D-PROLINE ' D-peptide PTR-D PTR PEPT-D PTR 'D-PHOSPHOTYROSINE ' D-peptide SER-D SER PEPT-D SER 'D-SERINE ' D-peptide THR-D THR PEPT-D THR 'D-THREONINE ' D-peptide TRP-D TRP PEPT-D TRP 'D-TRYPTOPHAN ' D-peptide TYR-D TYR PEPT-D TYR 'D-TYROSINE ' D-peptide VAL-D VAL PEPT-D VAL 'D-VALINE ' D-peptide NLE-D NLE PEPT-D NLE 'D-NORLEUCINE ' D-peptide ILG-D ILG PEPT-D ILG 'D-GLUTAMYL GROUP ' D-peptide OCS-D OCS PEPT-D OCS 'D-CYSTEINESULFONIC ACID ' D-peptide KCX-D KCX PEPT-D KCX 'D-LYSINE NZ-CARBOXYLIC ACID ' D-peptide SAH-D SAH PEPT-D SAH 'S-ADENOSYL-D-HOMOCYSTEINE ' D-peptide SAM-D SAM PEPT-D SAM 'S-ADENOSYLMETHIONINE ' D-peptide SEP-D SEP PEPT-D SEP 'D-PHOSPHOSERINE ' D-peptide LLP-D LLP PEPT-D LLP 'D-LYSINE-PYRIDOXAL-5*-PHOSPHATE' D-peptide HYP-D HYP PEPT-D HYP '4-D-Hydroxyproline ' D-peptide 5HP-D 5HP PEPT-D 5HP '5-D-Hydroxyproline ' D-peptide CSO-D CSO PEPT-D CSO 'S-D-HYDROXYCYSTINE ' D-peptide BLE LEU B2C BLE 'LEUCINE BORONIC ACID ' L-peptide BLY LYS B2C BLY 'LYSINE BORONIC ACID ' L-peptide B1F PHE B2C B1F 'PHENYLALANINE BORONIC ACID ' L-peptide B2F PHE B2C B2F 'PHENYLALANINE BORONIC ACID ' L-peptide B2A ALA B2C B2A 'ALANINE BORONIC ACID ' L-peptide B2I ILE B2C B2I 'ISOLEUCINE BORONIC ACID ' L-peptide B2V VAL B2C B2V 'VALINE BORONIC ACID ' L-peptide BLE-D LEU B2C_D BLE 'D-LEUCINE BORONIC ACID ' D-peptide BLY-D LYS B2C_D BLY 'D-LYSINE BORONIC ACID ' D-peptide B1F-D PHE B2C_D B1F 'D-PHENYLALANINE BORONIC ACID' D-peptide B2F-D PHE B2C_D B2F 'D-PHENYLALANINE BORONIC ACID' D-peptide B2A-D ALA B2C_D B2A 'DLALANINE BORONIC ACID ' D-peptide B2I-D ILE B2C_D B2I 'D-ISOLEUCINE BORONIC ACID ' D-peptide B2V-D VAL B2C_D B2V 'D-VALINE BORONIC ACID ' D-peptide # ------------------------------------------------------ # # --- DESCRIPTION OF MONOMERS --- # data_comp_ALA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ALA N N NH1 -0.204 ALA H H HNH1 0.204 ALA CA C CH1 0.058 ALA HA H HCH1 0.046 ALA CB C CH3 -0.120 ALA HB1 H HCH3 0.040 ALA HB2 H HCH3 0.040 ALA HB3 H HCH3 0.040 ALA C C C 0.318 ALA O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ALA N n/a CA START ALA H N . . ALA CA N C . ALA HA CA . . ALA CB CA HB3 . ALA HB1 CB . . ALA HB2 CB . . ALA HB3 CB . . ALA C CA . END ALA O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ALA N H coval 0.860 0.020 ALA N CA coval 1.458 0.019 ALA CA HA coval 0.980 0.020 ALA CA CB coval 1.521 0.033 ALA CB HB1 coval 0.960 0.020 ALA CB HB2 coval 0.960 0.020 ALA CB HB3 coval 0.960 0.020 ALA CA C coval 1.525 0.021 ALA C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ALA H N CA 114.000 3.000 ALA HA CA CB 109.000 3.000 ALA CB CA C 110.500 1.500 ALA HA CA C 109.000 3.000 ALA N CA HA 110.000 3.000 ALA N CA CB 110.400 1.500 ALA HB1 CB HB2 110.000 3.000 ALA HB2 CB HB3 110.000 3.000 ALA HB1 CB HB3 110.000 3.000 ALA CA CB HB1 109.000 3.000 ALA CA CB HB2 109.000 3.000 ALA CA CB HB3 109.000 3.000 ALA N CA C 111.200 2.800 ALA CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ALA hh1 N CA CB HB3 60.000 15.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign ALA chir_01 CA N CB C negativ # data_comp_ARG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ARG N N NH1 -0.204 ARG H H HNH1 0.204 ARG CA C CH1 0.058 ARG HA H HCH1 0.046 ARG CB C CH2 -0.076 ARG HB1 H HCH2 0.038 ARG HB2 H HCH2 0.038 ARG CG C CH2 -0.076 ARG HG1 H HCH2 0.038 ARG HG2 H HCH2 0.038 ARG CD C CH2 -0.020 ARG HD1 H HCH2 0.066 ARG HD2 H HCH2 0.066 ARG NE N NC1 -0.098 ARG HE H HNC1 0.058 ARG CZ C C 0.694 ARG NH1 N NC2 -0.278 ARG HH11 H HNC2 0.334 ARG HH12 H HNC2 0.334 ARG NH2 N NC2 -0.278 ARG HH21 H HNC2 0.334 ARG HH22 H HNC2 0.334 ARG C C C 0.318 ARG O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ARG N n/a CA START ARG H N . . ARG CA N C . ARG HA CA . . ARG CB CA CG . ARG HB1 CB . . ARG HB2 CB . . ARG CG CB CD . ARG HG1 CG . . ARG HG2 CG . . ARG CD CG NE . ARG HD1 CD . . ARG HD2 CD . . ARG NE CD CZ . ARG HE NE . . ARG CZ NE NH2 . ARG NH1 CZ HH12 . ARG HH11 NH1 . . ARG HH12 NH1 . . ARG NH2 CZ HH22 . ARG HH21 NH2 . . ARG HH22 NH2 . . ARG C CA . END ARG O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ARG N H coval 0.860 0.020 ARG N CA coval 1.458 0.019 ARG CA HA coval 0.980 0.020 ARG CA CB coval 1.530 0.020 ARG CB HB1 coval 0.970 0.020 ARG CB HB2 coval 0.970 0.020 ARG CB CG coval 1.520 0.030 ARG CG HG1 coval 0.970 0.020 ARG CG HG2 coval 0.970 0.020 ARG CG CD coval 1.520 0.030 ARG CD HD1 coval 0.970 0.020 ARG CD HD2 coval 0.970 0.020 ARG CD NE coval 1.460 0.018 ARG NE HE coval 0.970 0.020 ARG NE CZ coval 1.326 0.018 ARG CZ NH1 coval 1.326 0.018 ARG NH1 HH11 coval 0.860 0.020 ARG NH1 HH12 coval 0.860 0.020 ARG CZ NH2 coval 1.326 0.018 ARG NH2 HH21 coval 0.860 0.020 ARG NH2 HH22 coval 0.860 0.020 ARG CA C coval 1.525 0.021 ARG C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ARG H N CA 114.000 3.000 ARG HA CA CB 109.000 3.000 ARG CB CA C 110.100 1.900 ARG HA CA C 109.000 3.000 ARG N CA HA 110.000 3.000 ARG N CA CB 110.500 1.700 ARG HB1 CB HB2 110.000 3.000 ARG HB2 CB CG 108.000 3.000 ARG HB1 CB CG 108.000 3.000 ARG CA CB HB1 109.000 3.000 ARG CA CB HB2 109.000 3.000 ARG CA CB CG 114.100 2.000 ARG HG1 CG HG2 110.000 3.000 ARG HG2 CG CD 108.000 3.000 ARG HG1 CG CD 108.000 3.000 ARG CB CG HG1 109.000 3.000 ARG CB CG HG2 109.000 3.000 ARG CB CG CD 114.100 2.000 ARG HD1 CD HD2 110.000 3.000 ARG HD2 CD NE 108.000 3.000 ARG HD1 CD NE 108.000 3.000 ARG CG CD HD1 109.000 3.000 ARG CG CD HD2 109.000 3.000 ARG CG CD NE 112.000 2.200 ARG HE NE CZ 117.900 3.000 ARG CD NE HE 117.900 3.000 ARG CD NE CZ 124.200 1.500 ARG NH1 CZ NH2 119.700 1.800 ARG NE CZ NH1 120.000 1.900 ARG HH11 NH1 HH12 120.000 3.000 ARG CZ NH1 HH11 120.000 3.000 ARG CZ NH1 HH12 120.000 3.000 ARG NE CZ NH2 120.000 1.900 ARG HH21 NH2 HH22 120.000 3.000 ARG CZ NH2 HH21 120.000 3.000 ARG CZ NH2 HH22 120.000 3.000 ARG N CA C 111.200 2.800 ARG CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ARG chi1 N CA CB CG 60.000 15.000 3 ARG chi2 CA CB CG CD 60.000 15.000 3 ARG chi3 CB CG CD NE 180.000 15.000 3 ARG chi4 CG CD NE CZ 0.000 15.000 4 ARG chi5 CD NE CZ NH2 0.000 10.000 2 ARG hh1 NE CZ NH1 HH12 0.000 20.000 2 ARG hh2 NE CZ NH2 HH22 0.000 20.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign ARG chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ARG plan CD 0.020 ARG plan NE 0.020 ARG plan CZ 0.020 ARG plan NH1 0.020 ARG plan NH2 0.020 ARG plan HH11 0.020 ARG plan HH12 0.020 ARG plan HH21 0.020 ARG plan HH22 0.020 # data_comp_ASN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ASN N N NH1 -0.204 ASN H H HNH1 0.204 ASN CA C CH1 0.058 ASN HA H HCH1 0.046 ASN CB C CH2 -0.045 ASN HB1 H HCH2 0.041 ASN HB2 H HCH2 0.041 ASN CG C C 0.324 ASN OD1 O O -0.425 ASN ND2 N NH2 -0.350 ASN HD21 H HNH2 0.207 ASN HD22 H HNH2 0.207 ASN C C C 0.318 ASN O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ASN N n/a CA START ASN H N . . ASN CA N C . ASN HA CA . . ASN CB CA CG . ASN HB1 CB . . ASN HB2 CB . . ASN CG CB ND2 . ASN OD1 CG . . ASN ND2 CG HD22 . ASN HD21 ND2 . . ASN HD22 ND2 . . ASN C CA . END ASN O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ASN N H coval 0.860 0.020 ASN N CA coval 1.458 0.019 ASN CA HA coval 0.980 0.020 ASN CA CB coval 1.530 0.020 ASN CB HB1 coval 0.970 0.020 ASN CB HB2 coval 0.970 0.020 ASN CB CG coval 1.516 0.025 ASN CG OD1 coval 1.231 0.020 ASN CG ND2 coval 1.328 0.021 ASN ND2 HD21 coval 0.980 0.020 ASN ND2 HD22 coval 0.980 0.020 ASN CA C coval 1.525 0.021 ASN C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ASN H N CA 114.000 3.000 ASN HA CA CB 109.000 3.000 ASN CB CA C 110.100 1.900 ASN HA CA C 109.000 3.000 ASN N CA HA 110.000 3.000 ASN N CA CB 110.500 1.700 ASN HB1 CB HB2 110.000 3.000 ASN HB2 CB CG 108.000 3.000 ASN HB1 CB CG 108.000 3.000 ASN CA CB HB1 109.000 3.000 ASN CA CB HB2 109.000 3.000 ASN CA CB CG 112.600 1.000 ASN OD1 CG ND2 122.600 1.000 ASN CB CG OD1 120.800 2.000 ASN CB CG ND2 116.400 1.500 ASN HD21 ND2 HD22 120.000 3.000 ASN CG ND2 HD21 120.000 3.000 ASN CG ND2 HD22 120.000 3.000 ASN N CA C 112.200 2.800 ASN CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ASN chi1 N CA CB CG 180.000 15.000 3 ASN chi2 CA CB CG ND2 0.000 30.000 2 ASN hh1 CB CG ND2 HD22 0.000 30.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign ASN chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ASN plan1 CG 0.020 ASN plan1 CB 0.020 ASN plan1 OD1 0.020 ASN plan1 ND2 0.020 ASN plan2 CG 0.020 ASN plan2 ND2 0.020 ASN plan2 HD21 0.020 ASN plan2 HD22 0.020 # data_comp_ABA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ABA N N NH1 -0.204 ABA HN1 H HNH1 0.204 ABA CA C CH1 0.058 ABA HA H HCH1 0.046 ABA CB C CH2 -0.045 ABA HB1 H HCH2 0.041 ABA HB2 H HCH2 0.041 ABA CG C CH3 -0.114 ABA HG1 H HCH3 0.038 ABA HG2 H HCH3 0.038 ABA HG3 H HCH3 0.038 ABA C C C 0.318 ABA O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ABA N n/a CA START ABA HN1 N . . ABA CA N C . ABA HA CA . . ABA CB CA CG . ABA HB1 CB . . ABA HB2 CB . . ABA CG CB HG3 . ABA HG1 CG . . ABA HG2 CG . . ABA HG3 CG . . ABA C CA . END ABA O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ABA N HN1 coval 0.860 0.020 ABA N CA coval 1.458 0.019 ABA CA HA coval 0.980 0.020 ABA CA CB coval 1.530 0.020 ABA CB HB1 coval 0.970 0.020 ABA CB HB2 coval 0.970 0.020 ABA CB CG coval 1.520 0.025 ABA CG HG1 coval 0.960 0.020 ABA CG HG2 coval 0.960 0.020 ABA CG HG3 coval 0.960 0.020 ABA CA C coval 1.525 0.021 ABA C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ABA HN1 N CA 114.000 3.000 ABA HA CA CB 109.000 3.000 ABA CB CA C 110.100 1.900 ABA HA CA C 109.000 3.000 ABA N CA HA 110.000 3.000 ABA N CA CB 110.500 1.700 ABA HB1 CB HB2 110.000 3.000 ABA HB2 CB CG 108.000 3.000 ABA HB1 CB CG 108.000 3.000 ABA CA CB HB1 109.000 3.000 ABA CA CB HB2 109.000 3.000 ABA CA CB CG 112.600 1.000 ABA CB CG HG1 109.000 1.000 ABA CB CG HG2 109.000 1.000 ABA CB CG HG3 109.000 1.500 ABA HG1 CG HG2 110.000 3.000 ABA HG1 CG HG3 110.000 3.000 ABA HG2 CG HG3 110.000 3.000 ABA N CA C 112.200 2.800 ABA CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ABA chi1 N CA CB CG 180.000 15.000 3 ABA hh1 CA CB CG HG3 60.000 30.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign ABA chir_01 CA N CB C negativ # data_comp_ASP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ASP N N NH1 -0.204 ASP H H HNH1 0.204 ASP CA C CH1 0.058 ASP HA H HCH1 0.046 ASP CB C CH2 -0.059 ASP HB1 H HCH2 0.042 ASP HB2 H HCH2 0.042 ASP CG C C 0.207 ASP OD1 O OC -0.616 ASP OD2 O OC -0.616 ASP C C C 0.318 ASP O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ASP N n/a CA START ASP H N . . ASP CA N C . ASP HA CA . . ASP CB CA CG . ASP HB1 CB . . ASP HB2 CB . . ASP CG CB OD2 . ASP OD1 CG . . ASP OD2 CG . . ASP C CA . END ASP O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ASP N H coval 0.860 0.020 ASP N CA coval 1.458 0.019 ASP CA HA coval 0.980 0.020 ASP CA CB coval 1.530 0.020 ASP CB HB1 coval 0.970 0.020 ASP CB HB2 coval 0.970 0.020 ASP CB CG coval 1.516 0.025 ASP CG OD1 coval 1.249 0.019 ASP CG OD2 coval 1.249 0.019 ASP CA C coval 1.525 0.021 ASP C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ASP H N CA 114.000 3.000 ASP HA CA CB 109.000 3.000 ASP CB CA C 110.100 1.900 ASP HA CA C 109.000 3.000 ASP N CA HA 110.000 3.000 ASP N CA CB 110.500 1.700 ASP HB1 CB HB2 110.000 3.000 ASP HB2 CB CG 108.000 3.000 ASP HB1 CB CG 108.000 3.000 ASP CA CB HB1 109.000 3.000 ASP CA CB HB2 109.000 3.000 ASP CA CB CG 112.600 1.000 ASP OD1 CG OD2 118.400 2.300 ASP CB CG OD1 118.400 2.300 ASP CB CG OD2 122.900 2.400 ASP N CA C 111.200 2.800 ASP CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ASP chi1 N CA CB CG 180.000 15.000 3 ASP chi2 CA CB CG OD2 180.000 30.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign ASP chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ASP plan CG 0.020 ASP plan CB 0.020 ASP plan OD1 0.020 ASP plan OD2 0.020 # data_comp_CSH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CSH N N NH1 -0.204 CSH H H HNH1 0.204 CSH CA C CH1 0.058 CSH HA H HCH1 0.046 CSH CB C CH2 -0.092 CSH HB1 H HCH2 0.046 CSH HB2 H HCH2 0.046 CSH SG S SH1 -0.064 CSH HG H HSH1 0.064 CSH C C C 0.318 CSH O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CSH N n/a CA START CSH H N . . CSH CA N C . CSH HA CA . . CSH CB CA SG . CSH HB1 CB . . CSH HB2 CB . . CSH SG CB HG . CSH HG SG . . CSH C CA . END CSH O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CSH N H coval 0.860 0.020 CSH N CA coval 1.458 0.019 CSH CA HA coval 0.980 0.020 CSH CA CB coval 1.530 0.020 CSH CB HB1 coval 0.970 0.020 CSH CB HB2 coval 0.970 0.020 CSH CB SG coval 1.808 0.033 CSH SG HG coval 1.100 0.020 CSH CA C coval 1.525 0.021 CSH C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CSH H N CA 114.000 3.000 CSH HA CA CB 109.000 3.000 CSH CB CA C 110.100 1.900 CSH HA CA C 109.000 3.000 CSH N CA HA 110.000 3.000 CSH N CA CB 110.500 1.700 CSH HB1 CB HB2 110.000 3.000 CSH HB2 CB SG 108.000 3.000 CSH HB1 CB SG 108.000 3.000 CSH CA CB HB1 109.000 3.000 CSH CA CB HB2 109.000 3.000 CSH CA CB SG 114.400 2.300 CSH CB SG HG 109.000 3.000 CSH N CA C 111.200 2.800 CSH CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CSH chi1 N CA CB SG 180.000 15.000 3 CSH hh1 CA CB SG HG 180.000 30.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign CSH chir_01 CA N CB C negativ # data_comp_CYS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CYS N N NH1 -0.204 CYS H H HNH1 0.204 CYS CA C CH1 0.058 CYS HA H HCH1 0.046 CYS CB C CH2 -0.096 CYS HB1 H HCH2 0.046 CYS HB2 H HCH2 0.058 CYS SG S S 0.004 CYS C C C 0.318 CYS O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CYS N n/a CA START CYS H N . . CYS CA N C . CYS HA CA . . CYS CB CA SG . CYS HB1 CB . . CYS HB2 CB . . CYS SG CB . . CYS C CA . END CYS O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CYS N H coval 0.860 0.020 CYS N CA coval 1.458 0.019 CYS CA HA coval 0.980 0.020 CYS CA CB coval 1.530 0.020 CYS CB HB1 coval 0.970 0.020 CYS CB HB2 coval 0.970 0.020 CYS CB SG coval 1.808 0.023 CYS CA C coval 1.525 0.021 CYS C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CYS H N CA 114.000 3.000 CYS HA CA CB 109.000 3.000 CYS CB CA C 110.100 1.900 CYS HA CA C 109.000 3.000 CYS N CA HA 110.000 3.000 CYS N CA CB 110.500 1.700 CYS HB1 CB HB2 110.000 3.000 CYS HB2 CB SG 108.000 3.000 CYS HB1 CB SG 108.000 3.000 CYS CA CB HB1 109.000 3.000 CYS CA CB HB2 109.000 3.000 CYS CA CB SG 114.400 2.300 CYS N CA C 111.200 2.800 CYS CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CYS chi1 N CA CB SG 180.000 15.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign CYS chir_01 CA N CB C negativ # data_comp_GLN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLN N N NH1 -0.204 GLN H H HNH1 0.204 GLN CA C CH1 0.058 GLN HA H HCH1 0.046 GLN CB C CH2 -0.078 GLN HB1 H HCH2 0.039 GLN HB2 H HCH2 0.039 GLN CG C CH2 -0.040 GLN HG1 H HCH2 0.035 GLN HG2 H HCH2 0.035 GLN CD C C 0.322 GLN OE1 O O -0.422 GLN NE2 N NH2 -0.346 GLN HE21 H HNH2 0.208 GLN HE22 H HNH2 0.208 GLN C C C 0.318 GLN O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GLN N n/a CA START GLN H N . . GLN CA N C . GLN HA CA . . GLN CB CA CG . GLN HB1 CB . . GLN HB2 CB . . GLN CG CB CD . GLN HG1 CG . . GLN HG2 CG . . GLN CD CG NE2 . GLN OE1 CD . . GLN NE2 CD HE22 . GLN HE21 NE2 . . GLN HE22 NE2 . . GLN C CA . END GLN O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd GLN N H coval 0.860 0.020 GLN N CA coval 1.458 0.019 GLN CA HA coval 0.980 0.020 GLN CA CB coval 1.530 0.020 GLN CB HB1 coval 0.970 0.020 GLN CB HB2 coval 0.970 0.020 GLN CB CG coval 1.520 0.030 GLN CG HG1 coval 0.970 0.020 GLN CG HG2 coval 0.970 0.020 GLN CG CD coval 1.516 0.025 GLN CD OE1 coval 1.231 0.020 GLN CD NE2 coval 1.328 0.021 GLN NE2 HE21 coval 0.860 0.020 GLN NE2 HE22 coval 0.860 0.020 GLN CA C coval 1.525 0.021 GLN C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd GLN H N CA 114.000 3.000 GLN HA CA CB 109.000 3.000 GLN CB CA C 110.100 1.900 GLN HA CA C 109.000 3.000 GLN N CA HA 110.000 3.000 GLN N CA CB 110.500 1.700 GLN HB1 CB HB2 110.000 3.000 GLN HB2 CB CG 108.000 3.000 GLN HB1 CB CG 108.000 3.000 GLN CA CB HB1 109.000 3.000 GLN CA CB HB2 109.000 3.000 GLN CA CB CG 114.100 2.000 GLN HG1 CG HG2 110.000 3.000 GLN HG2 CG CD 108.000 3.000 GLN HG1 CG CD 108.000 3.000 GLN CB CG HG1 109.000 3.000 GLN CB CG HG2 109.000 3.000 GLN CB CG CD 112.600 1.700 GLN OE1 CD NE2 122.800 1.000 GLN CG CD OE1 120.200 2.000 GLN CG CD NE2 116.400 1.500 GLN HE21 NE2 HE22 120.000 3.000 GLN CD NE2 HE21 120.000 3.000 GLN CD NE2 HE22 120.000 3.000 GLN N CA C 111.200 2.800 GLN CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period GLN chi1 N CA CB CG 180.000 15.000 3 GLN chi2 CA CB CG CD 180.000 15.000 3 GLN chi3 CB CG CD NE2 180.000 30.000 2 GLN hh1 CG CD NE2 HE22 0.000 30.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign GLN chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd GLN plan1 CD 0.020 GLN plan1 CG 0.020 GLN plan1 OE1 0.020 GLN plan1 NE2 0.020 GLN plan2 CD 0.020 GLN plan2 NE2 0.020 GLN plan2 HE21 0.020 GLN plan2 HE22 0.020 # data_comp_GLU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLU N N NH1 -0.204 GLU H H HNH1 0.204 GLU CA C CH1 0.058 GLU HA H HCH1 0.046 GLU CB C CH2 -0.078 GLU HB1 H HCH2 0.039 GLU HB2 H HCH2 0.039 GLU CG C CH2 -0.067 GLU HG1 H HCH2 0.041 GLU HG2 H HCH2 0.041 GLU CD C C 0.203 GLU OE1 O OC -0.609 GLU OE2 O OC -0.609 GLU C C C 0.318 GLU O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GLU N n/a CA START GLU H N . . GLU CA N C . GLU HA CA . . GLU CB CA CG . GLU HB1 CB . . GLU HB2 CB . . GLU CG CB CD . GLU HG1 CG . . GLU HG2 CG . . GLU CD CG OE2 . GLU OE1 CD . . GLU OE2 CD . . GLU C CA . END GLU O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd GLU N H coval 0.860 0.020 GLU N CA coval 1.458 0.019 GLU CA HA coval 0.980 0.020 GLU CA CB coval 1.530 0.020 GLU CB HB1 coval 0.970 0.020 GLU CB HB2 coval 0.970 0.020 GLU CB CG coval 1.520 0.020 GLU CG HG1 coval 0.970 0.020 GLU CG HG2 coval 0.970 0.020 GLU CG CD coval 1.516 0.020 GLU CD OE1 coval 1.249 0.020 GLU CD OE2 coval 1.249 0.020 GLU CA C coval 1.525 0.021 GLU C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd GLU H N CA 114.000 3.000 GLU HA CA CB 109.000 3.000 GLU CB CA C 110.100 1.900 GLU HA CA C 109.000 3.000 GLU N CA HA 110.000 3.000 GLU N CA CB 110.500 1.700 GLU HB1 CB HB2 110.000 3.000 GLU HB2 CB CG 108.000 3.000 GLU HB1 CB CG 108.000 3.000 GLU CA CB HB1 109.000 3.000 GLU CA CB HB2 109.000 3.000 GLU CA CB CG 114.100 2.000 GLU HG1 CG HG2 110.000 3.000 GLU HG2 CG CD 108.000 3.000 GLU HG1 CG CD 108.000 3.000 GLU CB CG HG1 109.000 3.000 GLU CB CG HG2 109.000 3.000 GLU CB CG CD 112.600 1.700 GLU OE1 CD OE2 123.000 2.400 GLU CG CD OE1 118.500 2.300 GLU CG CD OE2 118.500 2.300 GLU N CA C 111.200 2.800 GLU CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period GLU chi1 N CA CB CG 180.000 15.000 3 GLU chi2 CA CB CG CD 180.000 15.000 3 GLU chi3 CB CG CD OE2 180.000 30.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign GLU chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd GLU plan CD 0.020 GLU plan CG 0.020 GLU plan OE1 0.020 GLU plan OE2 0.020 # data_comp_GLY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GLY N N NH1 -0.204 GLY H H HNH1 0.204 GLY CA C CH2 0.002 GLY HA1 H HCH2 0.051 GLY HA2 H HCH2 0.051 GLY C C C 0.318 GLY O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type GLY N n/a CA START GLY H N . . GLY CA N C . GLY HA1 CA . . GLY HA2 CA . . GLY C CA . END GLY O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd GLY N H coval 0.860 0.020 GLY N CA coval 1.451 0.016 GLY CA HA1 coval 0.970 0.020 GLY CA HA2 coval 0.970 0.020 GLY CA C coval 1.516 0.018 GLY C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd GLY H N CA 114.000 3.000 GLY HA1 CA HA2 109.000 3.000 GLY HA2 CA C 109.000 3.000 GLY HA1 CA C 109.000 3.000 GLY N CA HA1 110.000 3.000 GLY N CA HA2 110.000 3.000 GLY N CA C 112.500 2.900 GLY CA C O 120.800 2.100 # data_comp_HIS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HIS N N NH1 -0.204 HIS H H HNH1 0.204 HIS CA C CH1 0.058 HIS HA H HCH1 0.046 HIS CB C CH2 -0.050 HIS HB1 H HCH2 0.041 HIS HB2 H HCH2 0.041 HIS CG C CR5 0.048 HIS ND1 N NR15 0.013 HIS HD1 H HNR5 0.192 HIS CE1 C CR15 0.191 HIS HE1 H HCR5 0.068 HIS NE2 N NR15 -0.585 HIS HE2 H HNR5 1.000 HIS CD2 C CR15 -0.021 HIS HD2 H HCR5 0.062 HIS C C C 0.318 HIS O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type HIS N n/a CA START HIS H N . . HIS CA N C . HIS HA CA . . HIS CB CA CG . HIS HB1 CB . . HIS HB2 CB . . HIS CG CB ND1 . HIS ND1 CG CE1 . HIS HD1 ND1 . . HIS CE1 ND1 NE2 . HIS HE1 CE1 . . HIS NE2 CE1 CD2 . HIS HE2 NE2 . . HIS CD2 NE2 HD2 . HIS HD2 CD2 . . HIS C CA . END HIS O C . . HIS CD2 CG . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd HIS N H coval 0.860 0.020 HIS N CA coval 1.458 0.019 HIS CA HA coval 0.980 0.020 HIS CA CB coval 1.530 0.020 HIS CB HB1 coval 0.970 0.020 HIS CB HB2 coval 0.970 0.020 HIS CB CG coval 1.497 0.014 HIS CG CD2 coval 1.354 0.011 HIS CG ND1 coval 1.378 0.011 HIS ND1 HD1 coval 0.860 0.020 HIS ND1 CE1 coval 1.321 0.010 HIS CE1 HE1 coval 0.930 0.020 HIS CE1 NE2 coval 1.321 0.010 HIS NE2 HE2 coval 0.860 0.020 HIS NE2 CD2 coval 1.374 0.011 HIS CD2 HD2 coval 0.930 0.020 HIS CA C coval 1.525 0.021 HIS C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd HIS H N CA 114.000 3.000 HIS HA CA CB 109.000 3.000 HIS CB CA C 110.100 1.900 HIS HA CA C 109.000 3.000 HIS N CA HA 110.000 3.000 HIS N CA CB 110.500 1.700 HIS HB1 CB HB2 110.000 3.000 HIS HB2 CB CG 108.000 3.000 HIS HB1 CB CG 108.000 3.000 HIS CA CB HB1 109.000 3.000 HIS CA CB HB2 109.000 3.000 HIS CA CB CG 113.800 1.000 HIS CB CG CD2 131.200 1.300 HIS ND1 CG CD2 106.100 1.000 HIS CB CG ND1 122.700 1.500 HIS HD1 ND1 CE1 125.350 3.000 HIS CG ND1 HD1 125.350 3.000 HIS CG ND1 CE1 109.300 1.700 HIS HE1 CE1 NE2 125.800 3.000 HIS ND1 CE1 HE1 125.800 3.000 HIS ND1 CE1 NE2 108.400 1.000 HIS HE2 NE2 CD2 125.500 3.000 HIS CE1 NE2 HE2 125.500 3.000 HIS CE1 NE2 CD2 109.000 1.000 HIS NE2 CD2 HD2 126.400 3.000 HIS CG CD2 HD2 126.400 3.000 HIS CG CD2 NE2 107.200 1.000 HIS N CA C 111.200 2.800 HIS CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period HIS chi1 N CA CB CG 180.000 15.000 3 HIS chi2 CA CB CG ND1 0.000 20.000 2 HIS CONST_01 CB CG ND1 CE1 180.000 0.000 0 HIS CONST_02 CG ND1 CE1 NE2 0.000 0.000 0 HIS CONST_03 ND1 CE1 NE2 CD2 0.000 0.000 0 HIS CONST_04 CE1 NE2 CD2 CG 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign HIS chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd HIS plan CB 0.020 HIS plan CG 0.020 HIS plan ND1 0.020 HIS plan CE1 0.020 HIS plan CD2 0.020 HIS plan NE2 0.020 HIS plan HD1 0.020 HIS plan HD2 0.020 HIS plan HE1 0.020 HIS plan HE2 0.020 # data_comp_ILE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ILE N N NH1 -0.204 ILE H H HNH1 0.204 ILE CA C CH1 0.058 ILE HA H HCH1 0.046 ILE CB C CH1 -0.038 ILE HB H HCH1 0.038 ILE CG1 C CH2 -0.076 ILE HG11 H HCH2 0.038 ILE HG12 H HCH2 0.038 ILE CD1 C CH3 -0.114 ILE HD11 H HCH3 0.038 ILE HD12 H HCH3 0.038 ILE HD13 H HCH3 0.038 ILE CG2 C CH3 -0.114 ILE HG21 H HCH3 0.038 ILE HG22 H HCH3 0.038 ILE HG23 H HCH3 0.038 ILE C C C 0.318 ILE O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ILE N n/a CA START ILE H N . . ILE CA N C . ILE HA CA . . ILE CB CA CG2 . ILE HB CB . . ILE CG1 CB CD1 . ILE HG11 CG1 . . ILE HG12 CG1 . . ILE CD1 CG1 HD13 . ILE HD11 CD1 . . ILE HD12 CD1 . . ILE HD13 CD1 . . ILE CG2 CB HG23 . ILE HG21 CG2 . . ILE HG22 CG2 . . ILE HG23 CG2 . . ILE C CA . END ILE O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ILE N H coval 0.860 0.020 ILE N CA coval 1.458 0.019 ILE CA HA coval 0.980 0.020 ILE CA CB coval 1.540 0.027 ILE CB HB coval 0.970 0.020 ILE CB CG1 coval 1.530 0.020 ILE CG1 HG11 coval 0.970 0.020 ILE CG1 HG12 coval 0.970 0.020 ILE CG1 CD1 coval 1.513 0.039 ILE CD1 HD11 coval 0.960 0.020 ILE CD1 HD12 coval 0.960 0.020 ILE CD1 HD13 coval 0.960 0.020 ILE CB CG2 coval 1.521 0.033 ILE CG2 HG21 coval 0.960 0.020 ILE CG2 HG22 coval 0.960 0.020 ILE CG2 HG23 coval 0.960 0.020 ILE CA C coval 1.525 0.021 ILE C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ILE H N CA 114.000 3.000 ILE HA CA CB 109.000 3.000 ILE CB CA C 110.100 1.900 ILE HA CA C 109.000 3.000 ILE N CA HA 110.000 3.000 ILE N CA CB 110.500 1.700 ILE HB CB CG1 109.000 3.000 ILE CG1 CB CG2 110.700 3.000 ILE HB CB CG2 109.000 3.000 ILE CA CB HB 109.000 3.000 ILE CA CB CG1 110.400 1.700 ILE HG11 CG1 HG12 110.000 3.000 ILE HG12 CG1 CD1 108.000 3.000 ILE HG11 CG1 CD1 108.000 3.000 ILE CB CG1 HG11 109.000 3.000 ILE CB CG1 HG12 109.000 3.000 ILE CB CG1 CD1 113.800 2.100 ILE HD11 CD1 HD12 110.000 3.000 ILE HD12 CD1 HD13 110.000 3.000 ILE HD11 CD1 HD13 110.000 3.000 ILE CG1 CD1 HD11 109.000 3.000 ILE CG1 CD1 HD12 109.000 3.000 ILE CG1 CD1 HD13 109.000 3.000 ILE CA CB CG2 110.500 1.700 ILE HG21 CG2 HG22 110.000 3.000 ILE HG22 CG2 HG23 110.000 3.000 ILE HG21 CG2 HG23 110.000 3.000 ILE CB CG2 HG21 109.000 3.000 ILE CB CG2 HG22 109.000 3.000 ILE CB CG2 HG23 109.000 3.000 ILE N CA C 111.200 2.800 ILE CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ILE chi1 N CA CB CG2 180.000 15.000 3 ILE chi2 CA CB CG1 CD1 180.000 15.000 3 ILE hh1 CB CG1 CD1 HD13 60.000 30.000 3 ILE hh2 CA CB CG2 HG23 60.000 30.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign ILE chir_01 CA N CB C negativ ILE chir_02 CB CA CG1 CG2 positiv # data_comp_LEU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LEU N N NH1 -0.204 LEU H H HNH1 0.204 LEU CA C CH1 0.058 LEU HA H HCH1 0.046 LEU CB C CH2 -0.076 LEU HB1 H HCH2 0.038 LEU HB2 H HCH2 0.038 LEU CG C CH1 -0.038 LEU HG H HCH1 0.038 LEU CD1 C CH3 -0.114 LEU HD11 H HCH3 0.038 LEU HD12 H HCH3 0.038 LEU HD13 H HCH3 0.038 LEU CD2 C CH3 -0.114 LEU HD21 H HCH3 0.038 LEU HD22 H HCH3 0.038 LEU HD23 H HCH3 0.038 LEU C C C 0.318 LEU O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type LEU N n/a CA START LEU H N . . LEU CA N C . LEU HA CA . . LEU CB CA CG . LEU HB1 CB . . LEU HB2 CB . . LEU CG CB CD2 . LEU HG CG . . LEU CD1 CG HD13 . LEU HD11 CD1 . . LEU HD12 CD1 . . LEU HD13 CD1 . . LEU CD2 CG HD23 . LEU HD21 CD2 . . LEU HD22 CD2 . . LEU HD23 CD2 . . LEU C CA . END LEU O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd LEU N H coval 0.860 0.020 LEU N CA coval 1.458 0.019 LEU CA HA coval 0.980 0.020 LEU CA CB coval 1.530 0.020 LEU CB HB1 coval 0.970 0.020 LEU CB HB2 coval 0.970 0.020 LEU CB CG coval 1.530 0.020 LEU CG HG coval 0.970 0.020 LEU CG CD1 coval 1.521 0.033 LEU CD1 HD11 coval 0.960 0.020 LEU CD1 HD12 coval 0.960 0.020 LEU CD1 HD13 coval 0.960 0.020 LEU CG CD2 coval 1.521 0.033 LEU CD2 HD21 coval 0.960 0.020 LEU CD2 HD22 coval 0.960 0.020 LEU CD2 HD23 coval 0.960 0.020 LEU CA C coval 1.525 0.021 LEU C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd LEU H N CA 114.000 3.000 LEU HA CA CB 109.000 3.000 LEU CB CA C 110.100 1.900 LEU HA CA C 109.000 3.000 LEU N CA HA 110.000 3.000 LEU N CA CB 110.500 1.700 LEU HB1 CB HB2 110.000 3.000 LEU HB2 CB CG 108.000 3.000 LEU HB1 CB CG 108.000 3.000 LEU CA CB HB1 109.000 3.000 LEU CA CB HB2 109.000 3.000 LEU CA CB CG 116.300 3.500 LEU HG CG CD1 108.000 3.000 LEU CD1 CG CD2 110.800 2.200 LEU HG CG CD2 108.000 3.000 LEU CB CG HG 109.000 3.000 LEU CB CG CD1 110.700 3.000 LEU HD11 CD1 HD12 110.000 3.000 LEU HD12 CD1 HD13 110.000 3.000 LEU HD11 CD1 HD13 110.000 3.000 LEU CG CD1 HD11 109.000 3.000 LEU CG CD1 HD12 109.000 3.000 LEU CG CD1 HD13 109.000 3.000 LEU CB CG CD2 110.700 3.000 LEU HD21 CD2 HD22 110.000 3.000 LEU HD22 CD2 HD23 110.000 3.000 LEU HD21 CD2 HD23 110.000 3.000 LEU CG CD2 HD21 109.000 3.000 LEU CG CD2 HD22 109.000 3.000 LEU CG CD2 HD23 109.000 3.000 LEU N CA C 111.200 2.800 LEU CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period LEU chi1 N CA CB CG 180.000 15.000 3 LEU chi2 CA CB CG CD2 180.000 15.000 3 LEU hh1 CB CG CD1 HD13 60.000 30.000 3 LEU hh2 CB CG CD2 HD23 60.000 30.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign LEU chir_01 CA N CB C negativ LEU chir_02 CG CB CD1 CD2 both # data_comp_LYS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LYS N N NH1 -0.204 LYS H H HNH1 0.204 LYS CA C CH1 0.058 LYS HA H HCH1 0.046 LYS CB C CH2 -0.076 LYS HB1 H HCH2 0.038 LYS HB2 H HCH2 0.038 LYS CG C CH2 -0.076 LYS HG1 H HCH2 0.038 LYS HG2 H HCH2 0.038 LYS CD C CH2 -0.076 LYS HD1 H HCH2 0.038 LYS HD2 H HCH2 0.038 LYS CE C CH2 -0.013 LYS HE1 H HCH2 0.098 LYS HE2 H HCH2 0.098 LYS NZ N NT3 -0.506 LYS HZ1 H HNT3 0.441 LYS HZ2 H HNT3 0.441 LYS HZ3 H HNT3 0.441 LYS C C C 0.318 LYS O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type LYS N n/a CA START LYS H N . . LYS CA N C . LYS HA CA . . LYS CB CA CG . LYS HB1 CB . . LYS HB2 CB . . LYS CG CB CD . LYS HG1 CG . . LYS HG2 CG . . LYS CD CG CE . LYS HD1 CD . . LYS HD2 CD . . LYS CE CD NZ . LYS HE1 CE . . LYS HE2 CE . . LYS NZ CE HZ3 . LYS HZ1 NZ . . LYS HZ2 NZ . . LYS HZ3 NZ . . LYS C CA . END LYS O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd LYS N H coval 0.860 0.020 LYS N CA coval 1.458 0.019 LYS CA HA coval 0.980 0.020 LYS CA CB coval 1.530 0.020 LYS CB HB1 coval 0.970 0.020 LYS CB HB2 coval 0.970 0.020 LYS CB CG coval 1.520 0.030 LYS CG HG1 coval 0.970 0.020 LYS CG HG2 coval 0.970 0.020 LYS CG CD coval 1.520 0.030 LYS CD HD1 coval 0.970 0.020 LYS CD HD2 coval 0.970 0.020 LYS CD CE coval 1.520 0.030 LYS CE HE1 coval 0.970 0.020 LYS CE HE2 coval 0.970 0.020 LYS CE NZ coval 1.489 0.030 LYS NZ HZ1 coval 0.960 0.020 LYS NZ HZ2 coval 0.960 0.020 LYS NZ HZ3 coval 0.960 0.020 LYS CA C coval 1.525 0.021 LYS C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd LYS H N CA 114.000 3.000 LYS HA CA CB 109.000 3.000 LYS CB CA C 110.100 1.900 LYS HA CA C 109.000 3.000 LYS N CA HA 110.000 3.000 LYS N CA CB 110.500 1.700 LYS HB1 CB HB2 110.000 3.000 LYS HB2 CB CG 108.000 3.000 LYS HB1 CB CG 108.000 3.000 LYS CA CB HB1 109.000 3.000 LYS CA CB HB2 109.000 3.000 LYS CA CB CG 114.100 2.000 LYS HG1 CG HG2 110.000 3.000 LYS HG2 CG CD 108.000 3.000 LYS HG1 CG CD 108.000 3.000 LYS CB CG HG1 109.000 3.000 LYS CB CG HG2 109.000 3.000 LYS CB CG CD 111.300 2.300 LYS HD1 CD HD2 110.000 3.000 LYS HD2 CD CE 108.000 3.000 LYS HD1 CD CE 108.000 3.000 LYS CG CD HD1 109.000 3.000 LYS CG CD HD2 109.000 3.000 LYS CG CD CE 111.300 2.300 LYS HE1 CE HE2 110.000 3.000 LYS HE2 CE NZ 108.000 3.000 LYS HE1 CE NZ 108.000 3.000 LYS CD CE HE1 109.000 3.000 LYS CD CE HE2 109.000 3.000 LYS CD CE NZ 111.900 3.200 LYS HZ1 NZ HZ2 109.000 3.000 LYS HZ2 NZ HZ3 109.000 3.000 LYS HZ1 NZ HZ3 109.000 3.000 LYS CE NZ HZ1 110.000 3.000 LYS CE NZ HZ2 110.000 3.000 LYS CE NZ HZ3 110.000 3.000 LYS N CA C 111.200 2.800 LYS CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period LYS chi1 N CA CB CG 180.000 15.000 3 LYS chi2 CA CB CG CD 180.000 15.000 3 LYS chi3 CB CG CD CE 180.000 15.000 3 LYS chi4 CG CD CE NZ 180.000 15.000 3 LYS hh CD CE NZ HZ3 60.000 30.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign LYS chir_01 CA N CB C negativ # data_comp_MET # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MET N N NH1 -0.204 MET H H HNH1 0.204 MET CA C CH1 0.058 MET HA H HCH1 0.046 MET CB C CH2 -0.076 MET HB1 H HCH2 0.038 MET HB2 H HCH2 0.038 MET CG C CH2 -0.024 MET HG1 H HCH2 0.041 MET HG2 H HCH2 0.041 MET SD S S -0.058 MET CE C CH3 -0.150 MET HE1 H HCH3 0.050 MET HE2 H HCH3 0.050 MET HE3 H HCH3 0.050 MET C C C 0.318 MET O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MET N n/a CA START MET H N . . MET CA N CB . MET HA CA . . MET CB CA CG . MET HB1 CB . . MET HB2 CB . . MET CG CB SD . MET HG1 CG . . MET HG2 CG . . MET SD CG CE . MET CE SD HE3 . MET HE1 CE . . MET HE2 CE . . MET HE3 CE . . MET C CA . END MET O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MET N H coval 0.860 0.020 MET N CA coval 1.458 0.019 MET CA HA coval 0.980 0.020 MET CA CB coval 1.530 0.020 MET CB HB1 coval 0.970 0.020 MET CB HB2 coval 0.970 0.020 MET CB CG coval 1.520 0.030 MET CG HG1 coval 0.970 0.020 MET CG HG2 coval 0.970 0.020 MET CG SD coval 1.803 0.034 MET SD CE coval 1.791 0.059 MET CE HE1 coval 0.960 0.020 MET CE HE2 coval 0.960 0.020 MET CE HE3 coval 0.960 0.020 MET CA C coval 1.525 0.021 MET C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MET H N CA 114.000 3.000 MET HA CA CB 109.000 3.000 MET CB CA C 110.100 1.900 MET HA CA C 110.000 3.000 MET N CA HA 110.000 3.000 MET N CA CB 110.500 1.700 MET HB1 CB HB2 110.000 3.000 MET HB2 CB CG 108.000 3.000 MET HB1 CB CG 108.000 3.000 MET CA CB HB1 109.000 3.000 MET CA CB HB2 109.000 3.000 MET CA CB CG 114.100 2.000 MET HG1 CG HG2 110.000 3.000 MET HG2 CG SD 108.000 3.000 MET HG1 CG SD 108.000 3.000 MET CB CG HG1 109.000 3.000 MET CB CG HG2 109.000 3.000 MET CB CG SD 112.700 3.000 MET CG SD CE 100.900 2.200 MET HE1 CE HE2 110.000 3.000 MET HE2 CE HE3 110.000 3.000 MET HE1 CE HE3 110.000 3.000 MET SD CE HE1 109.000 3.000 MET SD CE HE2 109.000 3.000 MET SD CE HE3 109.000 3.000 MET N CA C 111.200 2.800 MET CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MET chi1 N CA CB CG 180.000 15.000 3 MET chi2 CA CB CG SD 180.000 15.000 3 MET chi3 CB CG SD CE 180.000 15.000 3 MET hh CG SD CE HE3 60.000 30.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign MET chir_01 CA N CB C negativ # data_comp_MSE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MSE N N NH1 -0.204 MSE H H HNH1 0.204 MSE CA C CH1 0.058 MSE HA H HCH1 0.046 MSE CB C CH2 -0.076 MSE HB1 H HCH2 0.038 MSE HB2 H HCH2 0.038 MSE CG C CH2 -0.024 MSE HG1 H HCH2 0.041 MSE HG2 H HCH2 0.041 MSE SE SE SE -0.058 MSE CE C CH3 -0.150 MSE HE1 H HCH3 0.050 MSE HE2 H HCH3 0.050 MSE HE3 H HCH3 0.050 MSE C C C 0.318 MSE O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MSE N n/a CA START MSE H N . . MSE CA N CB . MSE HA CA . . MSE CB CA CG . MSE HB1 CB . . MSE HB2 CB . . MSE CG CB SE . MSE HG1 CG . . MSE HG2 CG . . MSE SE CG CE . MSE CE SE HE3 . MSE HE1 CE . . MSE HE2 CE . . MSE HE3 CE . . MSE C CA . END MSE O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MSE N H coval 0.860 0.020 MSE N CA coval 1.458 0.019 MSE CA HA coval 0.980 0.020 MSE CA CB coval 1.530 0.020 MSE CB HB1 coval 0.970 0.020 MSE CB HB2 coval 0.970 0.020 MSE CB CG coval 1.520 0.030 MSE CG HG1 coval 0.970 0.020 MSE CG HG2 coval 0.970 0.020 MSE CG SE coval 1.950 0.034 MSE SE CE coval 1.950 0.059 MSE CE HE1 coval 0.960 0.020 MSE CE HE2 coval 0.960 0.020 MSE CE HE3 coval 0.960 0.020 MSE CA C coval 1.525 0.021 MSE C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MSE H N CA 114.000 3.000 MSE HA CA CB 109.000 3.000 MSE CB CA C 110.100 1.900 MSE HA CA C 110.000 3.000 MSE N CA HA 110.000 3.000 MSE N CA CB 110.500 1.700 MSE HB1 CB HB2 110.000 3.000 MSE HB2 CB CG 108.000 3.000 MSE HB1 CB CG 108.000 3.000 MSE CA CB HB1 109.000 3.000 MSE CA CB HB2 109.000 3.000 MSE CA CB CG 114.100 2.000 MSE HG1 CG HG2 110.000 3.000 MSE HG2 CG SE 108.000 3.000 MSE HG1 CG SE 108.000 3.000 MSE CB CG HG1 109.000 3.000 MSE CB CG HG2 109.000 3.000 MSE CB CG SE 112.700 3.000 MSE CG SE CE 98.923 2.200 MSE HE1 CE HE2 110.000 3.000 MSE HE2 CE HE3 110.000 3.000 MSE HE1 CE HE3 110.000 3.000 MSE SE CE HE1 109.000 3.000 MSE SE CE HE2 109.000 3.000 MSE SE CE HE3 109.000 3.000 MSE N CA C 111.200 2.800 MSE CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MSE chi1 N CA CB CG 180.000 15.000 3 MSE chi2 CA CB CG SE 180.000 15.000 3 MSE chi3 CB CG SE CE 180.000 15.000 3 MSE hh CG SE CE HE3 60.000 30.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign MSE chir_01 CA N CB C negativ # data_comp_ORN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ORN N N NH1 -0.204 ORN H H HNH1 0.204 ORN CA C CH1 0.058 ORN HA H HCH1 0.046 ORN CB C CH2 -0.076 ORN HB1 H HCH2 0.038 ORN HB2 H HCH2 0.038 ORN CG C CH2 -0.076 ORN HG1 H HCH2 0.038 ORN HG2 H HCH2 0.038 ORN CD C CH2 -0.020 ORN HD1 H HCH2 0.066 ORN HD2 H HCH2 0.066 ORN NE N NC2 -0.098 ORN HE1 H HNC2 0.058 ORN HE2 H HNC2 0.058 ORN C C C 0.318 ORN O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ORN N n/a CA START ORN H N . . ORN CA N C . ORN HA CA . . ORN CB CA CG . ORN HB1 CB . . ORN HB2 CB . . ORN CG CB CD . ORN HG1 CG . . ORN HG2 CG . . ORN CD CG NE . ORN HD1 CD . . ORN HD2 CD . . ORN NE CD HE2 . ORN HE1 NE . . ORN HE2 NE . . ORN C CA . END ORN O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ORN N H coval 0.860 0.020 ORN N CA coval 1.458 0.019 ORN CA HA coval 0.980 0.020 ORN CA CB coval 1.530 0.020 ORN CB HB1 coval 0.970 0.020 ORN CB HB2 coval 0.970 0.020 ORN CB CG coval 1.520 0.030 ORN CG HG1 coval 0.970 0.020 ORN CG HG2 coval 0.970 0.020 ORN CG CD coval 1.520 0.030 ORN CD HD1 coval 0.970 0.020 ORN CD HD2 coval 0.970 0.020 ORN CD NE coval 1.460 0.018 ORN NE HE1 coval 0.970 0.020 ORN NE HE2 coval 0.970 0.020 ORN CA C coval 1.525 0.021 ORN C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ORN H N CA 114.000 3.000 ORN HA CA CB 109.000 3.000 ORN CB CA C 110.100 1.900 ORN HA CA C 109.000 3.000 ORN N CA HA 110.000 3.000 ORN N CA CB 110.500 1.700 ORN HB1 CB HB2 110.000 3.000 ORN HB2 CB CG 108.000 3.000 ORN HB1 CB CG 108.000 3.000 ORN CA CB HB1 109.000 3.000 ORN CA CB HB2 109.000 3.000 ORN CA CB CG 114.100 2.000 ORN HG1 CG HG2 110.000 3.000 ORN HG2 CG CD 108.000 3.000 ORN HG1 CG CD 108.000 3.000 ORN CB CG HG1 109.000 3.000 ORN CB CG HG2 109.000 3.000 ORN CB CG CD 114.100 2.000 ORN HD1 CD HD2 110.000 3.000 ORN HD2 CD NE 108.000 3.000 ORN HD1 CD NE 108.000 3.000 ORN CG CD HD1 109.000 3.000 ORN CG CD HD2 109.000 3.000 ORN CG CD NE 112.000 2.200 ORN CD NE HE1 120.000 3.000 ORN CD NE HE2 120.000 3.000 ORN HE1 NE HE2 120.000 3.000 ORN N CA C 111.200 2.800 ORN CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ORN chi1 N CA CB CG 60.000 15.000 3 ORN chi2 CA CB CG CD 60.000 15.000 3 ORN chi3 CB CG CD NE 180.000 15.000 3 ORN hh1 CG CD NE HE2 60.000 15.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign ORN chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ORN plan CD 0.020 ORN plan NE 0.020 ORN plan HE1 0.020 ORN plan HE2 0.020 # data_comp_PHE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PHE N N NH1 -0.204 PHE H H HNH1 0.204 PHE CA C CH1 0.058 PHE HA H HCH1 0.046 PHE CB C CH2 -0.134 PHE HB1 H HCH2 0.067 PHE HB2 H HCH2 0.067 PHE CG C CR6 -0.037 PHE CD1 C CR16 -0.090 PHE HD1 H HCR6 0.053 PHE CE1 C CR16 -0.053 PHE HE1 H HCR6 0.053 PHE CZ C CR16 -0.053 PHE HZ H HCR6 0.053 PHE CE2 C CR16 -0.053 PHE HE2 H HCR6 0.053 PHE CD2 C CR16 -0.053 PHE HD2 H HCR6 0.053 PHE C C C 0.318 PHE O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PHE N n/a CA START PHE H N . . PHE CA N C . PHE HA CA . . PHE CB CA CG . PHE HB1 CB . . PHE HB2 CB . . PHE CG CB CD1 . PHE CD1 CG CE1 . PHE HD1 CD1 . . PHE CE1 CD1 CZ . PHE HE1 CE1 . . PHE CZ CE1 CE2 . PHE HZ CZ . . PHE CE2 CZ CD2 . PHE HE2 CE2 . . PHE CD2 CE2 HD2 . PHE HD2 CD2 . . PHE C CA . END PHE O C . . PHE CD2 CG . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PHE N H coval 0.860 0.020 PHE N CA coval 1.458 0.019 PHE CA HA coval 0.980 0.020 PHE CA CB coval 1.530 0.020 PHE CB HB1 coval 0.970 0.020 PHE CB HB2 coval 0.970 0.020 PHE CB CG coval 1.502 0.023 PHE CG CD2 coval 1.384 0.021 PHE CG CD1 coval 1.384 0.021 PHE CD1 HD1 coval 0.930 0.020 PHE CD1 CE1 coval 1.382 0.030 PHE CE1 HE1 coval 0.930 0.020 PHE CE1 CZ coval 1.382 0.030 PHE CZ HZ coval 0.930 0.020 PHE CZ CE2 coval 1.382 0.030 PHE CE2 HE2 coval 0.930 0.020 PHE CE2 CD2 coval 1.382 0.030 PHE CD2 HD2 coval 0.930 0.020 PHE CA C coval 1.525 0.021 PHE C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PHE H N CA 114.000 3.000 PHE HA CA CB 109.000 3.000 PHE CB CA C 110.100 1.900 PHE HA CA C 109.000 3.000 PHE N CA HA 110.000 3.000 PHE N CA CB 110.500 1.700 PHE HB1 CB HB2 110.000 3.000 PHE HB2 CB CG 108.000 3.000 PHE HB1 CB CG 108.000 3.000 PHE CA CB HB1 109.000 3.000 PHE CA CB HB2 109.000 3.000 PHE CA CB CG 113.800 1.000 PHE CB CG CD2 120.700 1.700 PHE CD1 CG CD2 118.600 1.500 PHE CB CG CD1 120.700 1.700 PHE HD1 CD1 CE1 119.850 3.000 PHE CG CD1 HD1 119.850 3.000 PHE CG CD1 CE1 120.700 1.700 PHE CG CD2 HD2 119.850 3.000 PHE CG CD2 CE2 120.700 1.700 PHE HE1 CE1 CZ 119.850 3.000 PHE CD1 CE1 HE1 119.850 3.000 PHE CD1 CE1 CZ 120.000 1.800 PHE HZ CZ CE2 119.850 3.000 PHE CE1 CZ HZ 119.850 3.000 PHE CE1 CZ CE2 120.000 1.800 PHE HE2 CE2 CD2 119.850 3.000 PHE CZ CE2 HE2 119.850 3.000 PHE CZ CE2 CD2 120.000 1.800 PHE CE2 CD2 HD2 119.850 3.000 PHE N CA C 111.200 2.800 PHE CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PHE chi1 N CA CB CG 180.000 15.000 3 PHE chi2 CA CB CG CD1 0.000 20.000 2 PHE CONST_01 CB CG CD1 CE1 180.000 0.000 0 PHE CONST_02 CG CD1 CE1 CZ 0.000 0.000 0 PHE CONST_03 CD1 CE1 CZ CE2 0.000 0.000 0 PHE CONST_04 CE1 CZ CE2 CD2 0.000 0.000 0 PHE CONST_05 CZ CE2 CD2 CG 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign PHE chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PHE plan CB 0.020 PHE plan CG 0.020 PHE plan CD1 0.020 PHE plan CE1 0.020 PHE plan CZ 0.020 PHE plan CE2 0.020 PHE plan CD2 0.020 PHE plan HD1 0.020 PHE plan HE1 0.020 PHE plan HZ 0.020 PHE plan HE2 0.020 PHE plan HD2 0.020 # data_comp_PRO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PRO N N N -0.048 PRO CA C CH1 0.038 PRO HA H HCH1 0.048 PRO CB C CH2 -0.076 PRO HB1 H HCH2 0.038 PRO HB2 H HCH2 0.038 PRO CG C CH2 -0.076 PRO HG1 H HCH2 0.038 PRO HG2 H HCH2 0.038 PRO CD C CH2 -0.030 PRO HD1 H HCH2 0.047 PRO HD2 H HCH2 0.047 PRO C C C 0.323 PRO O O O -0.425 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PRO N n/a CA START PRO CA N C . PRO HA CA . . PRO CB CA CG . PRO HB1 CB . . PRO HB2 CB . . PRO CG CB CD . PRO HG1 CG . . PRO HG2 CG . . PRO CD CG HD2 . PRO HD1 CD . . PRO HD2 CD . . PRO C CA . END PRO O C . . PRO CD N . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PRO N CA coval 1.466 0.015 PRO CA HA coval 0.980 0.020 PRO CA CB coval 1.530 0.020 PRO CB HB1 coval 0.970 0.020 PRO CB HB2 coval 0.970 0.020 PRO CB CG coval 1.492 0.050 PRO CG HG1 coval 0.970 0.020 PRO CG HG2 coval 0.970 0.020 PRO CG CD coval 1.503 0.034 PRO CD HD1 coval 0.970 0.020 PRO CD HD2 coval 0.970 0.020 PRO CD N coval 1.473 0.014 PRO CA C coval 1.525 0.021 PRO C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PRO CA N CD 112.000 1.400 PRO HA CA CB 109.000 3.000 PRO CB CA C 110.100 1.900 PRO HA CA C 109.000 3.000 PRO N CA HA 110.000 3.000 PRO N CA CB 103.000 1.100 PRO HB1 CB HB2 110.000 3.000 PRO HB2 CB CG 110.000 3.000 PRO HB1 CB CG 110.000 3.000 PRO CA CB HB1 109.000 3.000 PRO CA CB HB2 109.000 3.000 PRO CA CB CG 104.500 1.900 PRO HG1 CG HG2 110.000 3.000 PRO HG2 CG CD 110.000 3.000 PRO HG1 CG CD 110.000 3.000 PRO CB CG HG1 109.000 3.000 PRO CB CG HG2 109.000 3.000 PRO CB CG CD 106.100 3.200 PRO HD1 CD HD2 110.000 3.000 PRO CG CD HD1 109.000 3.000 PRO CG CD HD2 109.000 3.000 PRO N CD CG 103.000 3.000 PRO N CD HD1 109.000 3.000 PRO N CD HD2 109.000 3.000 PRO N CA C 111.800 2.500 PRO CA C O 119.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PRO chi1 N CA CB CG -25.000 15.000 3 PRO chi2 CA CB CG CD 35.000 15.000 3 PRO chi3 CB CG CD N -30.000 15.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign PRO chir_01 CA N CB C negativ # data_comp_SER # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SER N N NH1 -0.204 SER H H HNH1 0.204 SER CA C CH1 0.058 SER HA H HCH1 0.046 SER CB C CH2 -0.040 SER HB1 H HCH2 0.053 SER HB2 H HCH2 0.053 SER OG O OH1 -0.448 SER HG H HOH1 0.302 SER C C C 0.318 SER O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SER N n/a CA START SER H N . . SER CA N C . SER HA CA . . SER CB CA OG . SER HB1 CB . . SER HB2 CB . . SER OG CB HG . SER HG OG . . SER C CA . END SER O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SER N H coval 0.860 0.020 SER N CA coval 1.458 0.019 SER CA HA coval 0.980 0.020 SER CA CB coval 1.530 0.020 SER CB HB1 coval 0.970 0.020 SER CB HB2 coval 0.970 0.020 SER CB OG coval 1.417 0.020 SER OG HG coval 0.820 0.020 SER CA C coval 1.525 0.021 SER C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SER H N CA 114.000 3.000 SER HA CA CB 109.000 3.000 SER CB CA C 110.100 1.900 SER HA CA C 109.000 3.000 SER N CA HA 110.000 3.000 SER N CA CB 110.500 1.700 SER HB1 CB HB2 110.000 3.000 SER HB2 CB OG 109.000 3.000 SER HB1 CB OG 109.000 3.000 SER CA CB HB1 109.000 3.000 SER CA CB HB2 109.000 3.000 SER CA CB OG 111.100 2.000 SER CB OG HG 110.000 3.000 SER N CA C 111.200 2.800 SER CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period SER chi1 N CA CB OG 180.000 15.000 3 SER hh1 CA CB OG HG 180.000 30.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign SER chir_01 CA N CB C negativ # data_comp_THR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge THR N N NH1 -0.204 THR H H HNH1 0.204 THR CA C CH1 0.058 THR HA H HCH1 0.046 THR CB C CH1 0.089 THR HB H HCH1 0.050 THR OG1 O OH1 -0.441 THR HG1 H HOH1 0.302 THR CG2 C CH3 -0.120 THR HG21 H HCH3 0.040 THR HG22 H HCH3 0.040 THR HG23 H HCH3 0.040 THR C C C 0.318 THR O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type THR N n/a CA START THR H N . . THR CA N C . THR HA CA . . THR CB CA CG2 . THR HB CB . . THR OG1 CB HG1 . THR HG1 OG1 . . THR CG2 CB HG23 . THR HG21 CG2 . . THR HG22 CG2 . . THR HG23 CG2 . . THR C CA . END THR O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd THR N H coval 0.860 0.020 THR N CA coval 1.458 0.019 THR CA HA coval 0.980 0.020 THR CA CB coval 1.540 0.027 THR CB HB coval 0.970 0.020 THR CB OG1 coval 1.433 0.016 THR OG1 HG1 coval 0.820 0.020 THR CB CG2 coval 1.521 0.033 THR CG2 HG21 coval 0.960 0.020 THR CG2 HG22 coval 0.960 0.020 THR CG2 HG23 coval 0.960 0.020 THR CA C coval 1.525 0.021 THR C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd THR H N CA 114.000 3.000 THR HA CA CB 109.000 3.000 THR CB CA C 110.100 1.900 THR HA CA C 109.000 3.000 THR N CA HA 110.000 3.000 THR N CA CB 110.500 1.700 THR HB CB OG1 109.000 3.000 THR OG1 CB CG2 103.300 2.000 THR HB CB CG2 108.000 3.000 THR CA CB HB 109.000 3.000 THR CA CB OG1 109.600 1.500 THR CB OG1 HG1 110.000 3.000 THR CA CB CG2 110.500 1.700 THR HG21 CG2 HG22 109.000 3.000 THR HG22 CG2 HG23 109.000 3.000 THR HG21 CG2 HG23 109.000 3.000 THR CB CG2 HG21 110.000 3.000 THR CB CG2 HG22 110.000 3.000 THR CB CG2 HG23 110.000 3.000 THR N CA C 111.200 2.800 THR CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period THR chi1 N CA CB CG2 180.000 15.000 3 THR hh1 CA CB OG1 HG1 180.000 30.000 3 THR hh2 CA CB CG2 HG23 60.000 30.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign THR chir_01 CA N CB C negativ THR chir_02 CB CA OG1 CG2 positiv # data_comp_TRP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TRP N N NH1 -0.204 TRP H H HNH1 0.204 TRP CA C CH1 0.058 TRP HA H HCH1 0.046 TRP CB C CH2 -0.068 TRP HB1 H HCH2 0.034 TRP HB2 H HCH2 0.034 TRP CG C CR5 -0.214 TRP CD1 C CR15 0.059 TRP HD1 H HCR5 0.056 TRP NE1 N NR15 -0.080 TRP HE1 H HNR5 0.179 TRP CE2 C CR56 0.109 TRP CD2 C CR56 -0.038 TRP CE3 C CR16 -0.081 TRP HE3 H HCR6 0.058 TRP CZ3 C CR16 -0.094 TRP HZ3 H HCR6 0.052 TRP CH2 C CR16 -0.053 TRP HH2 H HCR6 0.053 TRP CZ2 C CR16 -0.053 TRP HZ2 H HCR6 0.053 TRP C C C 0.318 TRP O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type TRP N n/a CA START TRP H N . . TRP CA N C . TRP HA CA . . TRP CB CA CG . TRP HB1 CB . . TRP HB2 CB . . TRP CG CB CD1 . TRP CD1 CG NE1 . TRP HD1 CD1 . . TRP NE1 CD1 CE2 . TRP HE1 NE1 . . TRP CE2 NE1 CD2 . TRP CD2 CE2 CE3 . TRP CE3 CD2 CZ3 . TRP HE3 CE3 . . TRP CZ3 CE3 CH2 . TRP HZ3 CZ3 . . TRP CH2 CZ3 CZ2 . TRP HH2 CH2 . . TRP CZ2 CH2 HZ2 . TRP HZ2 CZ2 . . TRP C CA . END TRP O C . . TRP CD2 CG . ADD TRP CZ2 CE2 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd TRP N H coval 0.860 0.020 TRP N CA coval 1.458 0.019 TRP CA HA coval 0.980 0.020 TRP CA CB coval 1.530 0.020 TRP CB HB1 coval 0.970 0.020 TRP CB HB2 coval 0.970 0.020 TRP CB CG coval 1.498 0.031 TRP CG CD2 coval 1.433 0.018 TRP CG CD1 coval 1.365 0.025 TRP CD1 HD1 coval 0.930 0.020 TRP CD1 NE1 coval 1.374 0.011 TRP NE1 HE1 coval 0.860 0.020 TRP NE1 CE2 coval 1.370 0.011 TRP CE2 CZ2 coval 1.394 0.021 TRP CE2 CD2 coval 1.409 0.017 TRP CD2 CE3 coval 1.398 0.016 TRP CE3 HE3 coval 0.930 0.020 TRP CE3 CZ3 coval 1.382 0.030 TRP CZ3 HZ3 coval 0.930 0.020 TRP CZ3 CH2 coval 1.400 0.025 TRP CH2 HH2 coval 0.930 0.020 TRP CH2 CZ2 coval 1.368 0.019 TRP CZ2 HZ2 coval 0.930 0.020 TRP CA C coval 1.525 0.021 TRP C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd TRP H N CA 114.000 3.000 TRP HA CA CB 109.000 3.000 TRP CB CA C 110.100 1.900 TRP HA CA C 109.000 3.000 TRP N CA HA 110.000 3.000 TRP N CA CB 110.500 1.700 TRP HB1 CB HB2 110.000 3.000 TRP HB2 CB CG 108.000 3.000 TRP HB1 CB CG 108.000 3.000 TRP CA CB HB1 109.000 3.000 TRP CA CB HB2 109.000 3.000 TRP CA CB CG 113.600 1.900 TRP CB CG CD2 126.800 1.400 TRP CD1 CG CD2 106.300 1.600 TRP CB CG CD1 126.900 1.500 TRP HD1 CD1 NE1 124.900 3.000 TRP CG CD1 HD1 124.900 3.000 TRP CG CD1 NE1 110.200 1.300 TRP HE1 NE1 CE2 125.550 3.000 TRP CD1 NE1 HE1 125.550 3.000 TRP CD1 NE1 CE2 108.900 1.800 TRP NE1 CE2 CZ2 130.100 1.500 TRP CD2 CE2 CZ2 122.400 1.000 TRP NE1 CE2 CD2 107.400 1.200 TRP CE2 CD2 CE3 118.000 1.000 TRP CE2 CD2 CG 107.200 1.200 TRP CG CD2 CE3 133.900 1.000 TRP HE3 CE3 CZ3 120.700 3.000 TRP CD2 CE3 HE3 120.700 3.000 TRP CD2 CE3 CZ3 118.600 1.300 TRP HZ3 CZ3 CH2 119.450 3.000 TRP CE3 CZ3 HZ3 119.450 3.000 TRP CE3 CZ3 CH2 121.100 1.300 TRP HH2 CH2 CZ2 119.250 3.000 TRP CZ3 CH2 HH2 119.250 3.000 TRP CZ3 CH2 CZ2 121.500 1.300 TRP CH2 CZ2 HZ2 121.250 3.000 TRP CE2 CZ2 HZ2 121.250 3.000 TRP CH2 CZ2 CE2 117.500 1.300 TRP N CA C 111.200 2.800 TRP CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period TRP chi1 N CA CB CG 180.000 15.000 3 TRP chi2 CA CB CG CD1 0.000 20.000 2 TRP CONST_01 CB CG CD1 NE1 180.000 0.000 0 TRP CONST_02 CG CD1 NE1 CE2 0.000 0.000 0 TRP CONST_03 CD1 NE1 CE2 CD2 0.000 0.000 0 TRP CONST_04 NE1 CE2 CD2 CE3 180.000 0.000 0 TRP CONST_05 CE2 CD2 CE3 CZ3 0.000 0.000 0 TRP CONST_06 CD2 CE3 CZ3 CH2 0.000 0.000 0 TRP CONST_07 CE3 CZ3 CH2 CZ2 0.000 0.000 0 TRP CONST_08 CZ3 CH2 CZ2 CE2 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign TRP chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd TRP plan CB 0.020 TRP plan CG 0.020 TRP plan CD1 0.020 TRP plan NE1 0.020 TRP plan CD2 0.020 TRP plan CE2 0.020 TRP plan CZ2 0.020 TRP plan CH2 0.020 TRP plan CE3 0.020 TRP plan CZ3 0.020 TRP plan HD1 0.020 TRP plan HE1 0.020 TRP plan HH2 0.020 TRP plan HE3 0.020 TRP plan HZ3 0.020 # data_comp_TYR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TYR N N NH1 -0.204 TYR H H HNH1 0.204 TYR CA C CH1 0.058 TYR HA H HCH1 0.046 TYR CB C CH2 -0.054 TYR HB1 H HCH2 0.049 TYR HB2 H HCH2 0.049 TYR CG C CR6 -0.044 TYR CD1 C CR16 -0.053 TYR HD1 H HCR6 0.053 TYR CE1 C CR16 -0.099 TYR HE1 H HCR6 0.054 TYR CZ C CR6 0.176 TYR OH O OH1 -0.391 TYR HH H HOH1 0.305 TYR CE2 C CR16 -0.099 TYR HE2 H HCR6 0.054 TYR CD2 C CR16 -0.053 TYR HD2 H HCR6 0.053 TYR C C C 0.318 TYR O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type TYR N n/a CA START TYR H N . . TYR CA N C . TYR HA CA . . TYR CB CA CG . TYR HB1 CB . . TYR HB2 CB . . TYR CG CB CD1 . TYR CD1 CG CE1 . TYR HD1 CD1 . . TYR CE1 CD1 CZ . TYR HE1 CE1 . . TYR CZ CE1 CE2 . TYR OH CZ HH . TYR HH OH . . TYR CE2 CZ CD2 . TYR HE2 CE2 . . TYR CD2 CE2 HD2 . TYR HD2 CD2 . . TYR C CA . END TYR O C . . TYR CD2 CG . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd TYR N H coval 0.860 0.020 TYR N CA coval 1.458 0.019 TYR CA HA coval 0.980 0.020 TYR CA CB coval 1.530 0.020 TYR CB HB1 coval 0.970 0.020 TYR CB HB2 coval 0.970 0.020 TYR CB CG coval 1.512 0.022 TYR CG CD2 coval 1.389 0.021 TYR CG CD1 coval 1.389 0.021 TYR CD1 HD1 coval 0.930 0.020 TYR CD1 CE1 coval 1.382 0.030 TYR CE1 HE1 coval 0.930 0.020 TYR CE1 CZ coval 1.378 0.024 TYR CZ OH coval 1.376 0.021 TYR OH HH coval 0.820 0.020 TYR CZ CE2 coval 1.378 0.024 TYR CE2 HE2 coval 0.930 0.020 TYR CE2 CD2 coval 1.382 0.030 TYR CD2 HD2 coval 0.930 0.020 TYR CA C coval 1.525 0.021 TYR C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd TYR H N CA 114.000 3.000 TYR HA CA CB 109.000 3.000 TYR CB CA C 110.100 1.900 TYR HA CA C 109.000 3.000 TYR N CA HA 110.000 3.000 TYR N CA CB 110.500 1.700 TYR HB1 CB HB2 110.000 3.000 TYR HB2 CB CG 108.000 3.000 TYR HB1 CB CG 108.000 3.000 TYR CA CB HB1 109.000 3.000 TYR CA CB HB2 109.000 3.000 TYR CA CB CG 113.900 1.800 TYR CB CG CD2 120.800 1.500 TYR CD1 CG CD2 118.100 1.500 TYR CB CG CD1 120.800 1.500 TYR HD1 CD1 CE1 119.400 3.000 TYR CG CD1 HD1 119.400 3.000 TYR CG CD1 CE1 121.200 1.500 TYR HD2 CD2 CE2 119.400 3.000 TYR CG CD2 HD2 119.400 3.000 TYR CG CD2 CE2 121.200 1.500 TYR HE1 CE1 CZ 120.200 3.000 TYR CD1 CE1 HE1 120.200 3.000 TYR CD1 CE1 CZ 119.600 1.800 TYR OH CZ CE2 120.000 3.000 TYR CE1 CZ OH 119.900 3.000 TYR CZ OH HH 110.000 3.000 TYR CE1 CZ CE2 120.300 2.000 TYR HE2 CE2 CD2 120.200 3.000 TYR CZ CE2 HE2 120.200 3.000 TYR CZ CE2 CD2 119.600 1.800 TYR N CA C 111.200 2.800 TYR CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period TYR chi1 N CA CB CG 180.000 15.000 3 TYR chi2 CA CB CG CD1 0.000 20.000 2 TYR CONST_01 CB CG CD1 CE1 180.000 0.000 0 TYR CONST_02 CG CD1 CE1 CZ 0.000 0.000 0 TYR CONST_03 CD1 CE1 CZ CE2 0.000 0.000 0 TYR hh1 CE1 CZ OH HH 60.000 30.000 2 TYR CONST_04 CE1 CZ CE2 CD2 0.000 0.000 0 TYR CONST_05 CZ CE2 CD2 CG 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign TYR chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd TYR plan CB 0.020 TYR plan CG 0.020 TYR plan CD1 0.020 TYR plan CE1 0.020 TYR plan CZ 0.020 TYR plan CE2 0.020 TYR plan CD2 0.020 TYR plan OH 0.020 TYR plan HD1 0.020 TYR plan HE1 0.020 TYR plan HE2 0.020 TYR plan HD2 0.020 # data_comp_VAL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VAL N N NH1 -0.204 VAL H H HNH1 0.204 VAL CA C CH1 0.058 VAL HA H HCH1 0.046 VAL CB C CH1 -0.038 VAL HB H HCH1 0.038 VAL CG1 C CH3 -0.114 VAL HG11 H HCH3 0.038 VAL HG12 H HCH3 0.038 VAL HG13 H HCH3 0.038 VAL CG2 C CH3 -0.114 VAL HG21 H HCH3 0.038 VAL HG22 H HCH3 0.038 VAL HG23 H HCH3 0.038 VAL C C C 0.318 VAL O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type VAL N n/a CA START VAL H N . . VAL CA N C . VAL HA CA . . VAL CB CA CG2 . VAL HB CB . . VAL CG1 CB HG13 . VAL HG11 CG1 . . VAL HG12 CG1 . . VAL HG13 CG1 . . VAL CG2 CB HG23 . VAL HG21 CG2 . . VAL HG22 CG2 . . VAL HG23 CG2 . . VAL C CA . END VAL O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd VAL N H coval 0.860 0.020 VAL N CA coval 1.458 0.019 VAL CA HA coval 0.980 0.020 VAL CA CB coval 1.540 0.027 VAL CB HB coval 0.980 0.020 VAL CB CG1 coval 1.521 0.033 VAL CG1 HG11 coval 0.960 0.020 VAL CG1 HG12 coval 0.960 0.020 VAL CG1 HG13 coval 0.960 0.020 VAL CB CG2 coval 1.521 0.033 VAL CG2 HG21 coval 0.960 0.020 VAL CG2 HG22 coval 0.960 0.020 VAL CG2 HG23 coval 0.960 0.020 VAL CA C coval 1.525 0.021 VAL C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd VAL H N CA 114.000 3.000 VAL HA CA CB 109.000 3.000 VAL CB CA C 109.100 2.200 VAL HA CA C 109.000 3.000 VAL N CA HA 110.000 3.000 VAL N CA CB 111.500 1.700 VAL HB CB CG1 108.000 3.000 VAL CG1 CB CG2 110.800 2.200 VAL HB CB CG2 108.000 3.000 VAL CA CB HB 109.000 3.000 VAL CA CB CG1 110.500 1.700 VAL HG11 CG1 HG12 110.000 3.000 VAL HG12 CG1 HG13 110.000 3.000 VAL HG11 CG1 HG13 110.000 3.000 VAL CB CG1 HG11 109.000 3.000 VAL CB CG1 HG12 109.000 3.000 VAL CB CG1 HG13 109.000 3.000 VAL CA CB CG2 110.500 1.700 VAL HG21 CG2 HG22 110.000 3.000 VAL HG22 CG2 HG23 110.000 3.000 VAL HG21 CG2 HG23 110.000 3.000 VAL CB CG2 HG21 109.000 3.000 VAL CB CG2 HG22 109.000 3.000 VAL CB CG2 HG23 109.000 3.000 VAL N CA C 111.200 2.800 VAL CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period VAL chi1 N CA CB CG2 180.000 15.000 3 VAL hh1 CA CB CG1 HG13 60.000 30.000 2 VAL hh2 CA CB CG2 HG23 60.000 30.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign VAL chir_01 CA N CB C negativ VAL chir_02 CB CA CG1 CG2 both # data_comp_ACE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACE C C C 0.000 ACE O O O 0.000 ACE CH3 C CH3 0.000 ACE HH31 H HCH3 0.000 ACE HH32 H HCH3 0.000 ACE HH33 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ACE C n/a . END ACE O C . . ACE CH3 C HH33 . ACE HH31 CH3 . . ACE HH32 CH3 . . ACE HH33 CH3 . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ACE O C coval 1.230 0.020 ACE CH3 C coval 1.500 0.020 ACE HH31 CH3 coval 1.090 0.020 ACE HH32 CH3 coval 1.090 0.020 ACE HH33 CH3 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ACE O C CH3 123.000 3.000 ACE C CH3 HH31 109.470 3.000 ACE C CH3 HH32 109.470 3.000 ACE C CH3 HH33 109.470 3.000 ACE HH31 CH3 HH32 109.470 3.000 ACE HH32 CH3 HH33 109.470 3.000 # data_comp_FOR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FOR C C C 0.000 FOR O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FOR C n/a . END FOR O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd FOR O C coval 1.230 0.020 # data_comp_BMT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BMT O O O 0.000 BMT C C C 0.000 BMT CA C CH1 0.000 BMT HA H HCH1 0.000 BMT N N NH1 0.000 BMT HN H HNH1 0.000 BMT CN C CH3 0.000 BMT HCN3 H HCH3 0.000 BMT HCN2 H HCH3 0.000 BMT HCN1 H HCH3 0.000 BMT CB C CH1 0.000 BMT HB H HCH1 0.000 BMT OG1 O OH1 0.000 BMT HG1 H HOH1 0.000 BMT CG2 C CH1 0.000 BMT HG2 H HCH1 0.000 BMT CD1 C CH3 0.000 BMT HD13 H HCH3 0.000 BMT HD12 H HCH3 0.000 BMT HD11 H HCH3 0.000 BMT CD2 C CH2 0.000 BMT HD21 H HCH2 0.000 BMT HD22 H HCH2 0.000 BMT CE C C1 0.000 BMT HE H HC1 0.000 BMT CZ C C1 0.000 BMT HZ H HC1 0.000 BMT CH C CH3 0.000 BMT HH3 H HCH3 0.000 BMT HH2 H HCH3 0.000 BMT HH1 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BMT N n/a CA START BMT HN N . . BMT CN N HCN1 . BMT HCN3 CN . . BMT HCN2 CN . . BMT HCN1 CN . . BMT CA N C . BMT HA CA . . BMT CB CA CG2 . BMT HB CB . . BMT OG1 CB HG1 . BMT HG1 OG1 . . BMT CG2 CB CD2 . BMT HG2 CG2 . . BMT CD1 CG2 HD11 . BMT HD13 CD1 . . BMT HD12 CD1 . . BMT HD11 CD1 . . BMT CD2 CG2 CE . BMT HD21 CD2 . . BMT HD22 CD2 . . BMT CE CD2 CZ . BMT HE CE . . BMT CZ CE CH . BMT HZ CZ . . BMT CH CZ HH1 . BMT HH3 CH . . BMT HH2 CH . . BMT HH1 CH . . BMT C CA . END BMT O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd BMT C O coval 1.231 0.020 BMT CA C coval 1.500 0.020 BMT HA CA coval 1.090 0.020 BMT N CA coval 1.450 0.020 BMT HN N coval 0.960 0.020 BMT CN N coval 1.450 0.020 BMT HCN3 CN coval 1.090 0.020 BMT HCN2 CN coval 1.090 0.020 BMT HCN1 CN coval 1.090 0.020 BMT CB CA coval 1.524 0.020 BMT HB CB coval 1.090 0.020 BMT OG1 CB coval 1.410 0.020 BMT HG1 OG1 coval 0.980 0.020 BMT CG2 CB coval 1.524 0.020 BMT HG2 CG2 coval 1.090 0.020 BMT CD1 CG2 coval 1.524 0.020 BMT HD13 CD1 coval 1.090 0.020 BMT HD12 CD1 coval 1.090 0.020 BMT HD11 CD1 coval 1.090 0.020 BMT CD2 CG2 coval 1.524 0.020 BMT HD21 CD2 coval 1.090 0.020 BMT HD22 CD2 coval 1.090 0.020 BMT CE CD2 coval 1.510 0.020 BMT HE CE coval 1.090 0.020 BMT CZ CE coval 1.470 0.020 BMT HZ CZ coval 1.090 0.020 BMT CH CZ coval 1.500 0.020 BMT HH3 CH coval 1.090 0.020 BMT HH2 CH coval 1.090 0.020 BMT HH1 CH coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd BMT O C CA 120.500 3.000 BMT C CA HA 108.810 3.000 BMT C CA N 111.600 3.000 BMT C CA CB 109.470 3.000 BMT HA CA N 108.550 3.000 BMT HA CA CB 108.340 3.000 BMT N CA CB 110.000 3.000 BMT CA N HN 120.000 3.000 BMT CA N CN 120.000 3.000 BMT HN N CN 120.000 3.000 BMT N CN HCN3 109.470 3.000 BMT N CN HCN2 109.470 3.000 BMT N CN HCN1 109.470 3.000 BMT HCN3 CN HCN2 109.470 3.000 BMT HCN3 CN HCN1 109.470 3.000 BMT HCN2 CN HCN1 109.470 3.000 BMT CA CB HB 108.340 3.000 BMT CA CB OG1 109.470 3.000 BMT CA CB CG2 111.000 3.000 BMT HB CB OG1 109.470 3.000 BMT HB CB CG2 108.340 3.000 BMT OG1 CB CG2 109.470 3.000 BMT CB OG1 HG1 109.470 3.000 BMT CB CG2 HG2 108.340 3.000 BMT CB CG2 CD1 111.000 3.000 BMT CB CG2 CD2 111.000 3.000 BMT HG2 CG2 CD1 108.340 3.000 BMT HG2 CG2 CD2 108.340 3.000 BMT CD1 CG2 CD2 111.000 3.000 BMT CG2 CD1 HD13 109.470 3.000 BMT CG2 CD1 HD12 109.470 3.000 BMT CG2 CD1 HD11 109.470 3.000 BMT HD13 CD1 HD12 109.470 3.000 BMT HD13 CD1 HD11 109.470 3.000 BMT HD12 CD1 HD11 109.470 3.000 BMT CG2 CD2 HD21 109.470 3.000 BMT CG2 CD2 HD22 109.470 3.000 BMT CG2 CD2 CE 109.470 3.000 BMT HD21 CD2 HD22 107.900 3.000 BMT HD21 CD2 CE 109.470 3.000 BMT HD22 CD2 CE 109.470 3.000 BMT CD2 CE HE 120.000 3.000 BMT CD2 CE CZ 120.000 3.000 BMT HE CE CZ 120.000 3.000 BMT CE CZ HZ 120.000 3.000 BMT CE CZ CH 120.000 3.000 BMT HZ CZ CH 120.000 3.000 BMT CZ CH HH3 109.470 3.000 BMT CZ CH HH2 109.470 3.000 BMT CZ CH HH1 109.470 3.000 BMT HH3 CH HH2 109.470 3.000 BMT HH3 CH HH1 109.470 3.000 BMT HH2 CH HH1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period BMT var_1 N CA CB CG2 120.000 20.000 1 BMT var_2 CA CB OG1 HG1 0.000 20.000 1 BMT var_3 CA CB CG2 CD2 180.000 20.000 3 BMT var_4 CB CG2 CD1 HD11 60.000 20.000 1 BMT var_5 CB CG2 CD2 CE 180.000 20.000 3 BMT var_6 CG2 CD2 CE CZ 180.000 20.000 1 BMT var_7 CD2 CE CZ CH 180.000 20.000 1 BMT var_8 CE CZ CH HH1 60.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign BMT chir_01 CA N CB C negativ BMT chir_02 CB CA OG1 CG2 positiv BMT chir_03 CG2 CB CD1 CD2 positiv # data_comp_BOC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BOC C3 C CH3 0.000 BOC H31 H HCH3 0.000 BOC H32 H HCH3 0.000 BOC H33 H HCH3 0.000 BOC CT C CT 0.000 BOC C2 C CH3 0.000 BOC H23 H HCH3 0.000 BOC H22 H HCH3 0.000 BOC H21 H HCH3 0.000 BOC C1 C CH3 0.000 BOC H13 H HCH3 0.000 BOC H12 H HCH3 0.000 BOC H11 H HCH3 0.000 BOC O2 O O2 0.000 BOC C C C 0.000 BOC O1 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BOC C3 n/a CT START BOC H31 C3 . . BOC H32 C3 . . BOC H33 C3 . . BOC CT C3 O2 . BOC C2 CT H21 . BOC H23 C2 . . BOC H22 C2 . . BOC H21 C2 . . BOC C1 CT H11 . BOC H13 C1 . . BOC H12 C1 . . BOC H11 C1 . . BOC O2 CT C . BOC C O2 . END BOC O1 C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd BOC H31 C3 coval 1.090 0.020 BOC H32 C3 coval 1.090 0.020 BOC H33 C3 coval 1.090 0.020 BOC CT C3 coval 1.524 0.020 BOC C2 CT coval 1.524 0.020 BOC H23 C2 coval 1.090 0.020 BOC H22 C2 coval 1.090 0.020 BOC H21 C2 coval 1.090 0.020 BOC C1 CT coval 1.524 0.020 BOC H13 C1 coval 1.090 0.020 BOC H12 C1 coval 1.090 0.020 BOC H11 C1 coval 1.090 0.020 BOC O2 CT coval 1.410 0.020 BOC C O2 coval 1.250 0.020 BOC O1 C coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd BOC H31 C3 H32 109.470 3.000 BOC H31 C3 H33 109.470 3.000 BOC H32 C3 H33 109.470 3.000 BOC H31 C3 CT 109.470 3.000 BOC H32 C3 CT 109.470 3.000 BOC H33 C3 CT 109.470 3.000 BOC C3 CT C2 111.000 3.000 BOC C3 CT C1 111.000 3.000 BOC C3 CT O2 109.470 3.000 BOC C2 CT C1 111.000 3.000 BOC C2 CT O2 109.470 3.000 BOC C1 CT O2 109.470 3.000 BOC CT C2 H23 109.470 3.000 BOC CT C2 H22 109.470 3.000 BOC CT C2 H21 109.470 3.000 BOC H23 C2 H22 109.470 3.000 BOC H23 C2 H21 109.470 3.000 BOC H22 C2 H21 109.470 3.000 BOC CT C1 H13 109.470 3.000 BOC CT C1 H12 109.470 3.000 BOC CT C1 H11 109.470 3.000 BOC H13 C1 H12 109.470 3.000 BOC H13 C1 H11 109.470 3.000 BOC H12 C1 H11 109.470 3.000 BOC CT O2 C 120.000 3.000 BOC O2 C O1 119.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period BOC var_1 C3 CT C2 H21 60.000 20.000 1 BOC var_2 C3 CT C1 H11 60.000 20.000 1 BOC var_3 C3 CT O2 C -26.159 20.000 1 BOC var_4 CT O2 C O1 -58.964 20.000 1 # data_comp_SAR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SAR O O O 0.000 SAR C C C 0.000 SAR CA C CH2 0.000 SAR HA1 H HCH2 0.000 SAR HA2 H HCH2 0.000 SAR N N NH1 0.000 SAR HN H HNH1 0.000 SAR CN C CH3 0.000 SAR HN3 H HCH3 0.000 SAR HN2 H HCH3 0.000 SAR HN1 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SAR N n/a CA START SAR HN N . . SAR CN N HN1 . SAR HN3 CN . . SAR HN2 CN . . SAR HN1 CN . . SAR CA N C . SAR HA1 CA . . SAR HA2 CA . . SAR C CA . END SAR O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SAR C O coval 1.410 0.020 SAR CA C coval 1.510 0.020 SAR HA1 CA coval 1.090 0.020 SAR HA2 CA coval 1.090 0.020 SAR N CA coval 1.450 0.020 SAR HN N coval 1.010 0.020 SAR CN N coval 1.450 0.020 SAR HN3 CN coval 1.090 0.020 SAR HN2 CN coval 1.090 0.020 SAR HN1 CN coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SAR O C CA 120.500 3.000 SAR C CA HA1 109.470 3.000 SAR C CA HA2 109.470 3.000 SAR C CA N 111.600 3.000 SAR HA1 CA HA2 107.900 3.000 SAR HA1 CA N 109.470 3.000 SAR HA2 CA N 109.470 3.000 SAR CA N HN 118.500 3.000 SAR CA N CN 120.000 3.000 SAR HN N CN 118.500 3.000 SAR N CN HN3 109.470 3.000 SAR N CN HN2 109.470 3.000 SAR N CN HN1 109.470 3.000 SAR HN3 CN HN2 109.470 3.000 SAR HN3 CN HN1 109.470 3.000 SAR HN2 CN HN1 109.470 3.000 # data_comp_MLE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MLE O O O 0.000 MLE C C C 0.000 MLE CA C CH1 0.000 MLE HA H HCH1 0.000 MLE N N NH1 0.000 MLE HN H HNH1 0.000 MLE CN C CH3 0.000 MLE HN3 H HCH3 0.000 MLE HN2 H HCH3 0.000 MLE HN1 H HCH3 0.000 MLE CB C CH2 0.000 MLE HB1 H HCH2 0.000 MLE HB2 H HCH2 0.000 MLE CG C CH1 0.000 MLE HG H HCH1 0.000 MLE CD2 C CH3 0.000 MLE HD23 H HCH3 0.000 MLE HD22 H HCH3 0.000 MLE HD21 H HCH3 0.000 MLE CD1 C CH3 0.000 MLE HD13 H HCH3 0.000 MLE HD12 H HCH3 0.000 MLE HD11 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MLE N n/a CA START MLE HN N . . MLE CN N HN1 . MLE HN3 CN . . MLE HN2 CN . . MLE HN1 CN . . MLE CA N C . MLE HA CA . . MLE CB CA CG . MLE HB1 CB . . MLE HB2 CB . . MLE CG CB CD1 . MLE HG CG . . MLE CD2 CG HD21 . MLE HD23 CD2 . . MLE HD22 CD2 . . MLE HD21 CD2 . . MLE CD1 CG HD11 . MLE HD13 CD1 . . MLE HD12 CD1 . . MLE HD11 CD1 . . MLE C CA . END MLE O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MLE C O coval 1.410 0.020 MLE CA C coval 1.500 0.020 MLE HA CA coval 1.090 0.020 MLE N CA coval 1.450 0.020 MLE HN N coval 1.010 0.020 MLE CN N coval 1.450 0.020 MLE HN3 CN coval 1.090 0.020 MLE HN2 CN coval 1.090 0.020 MLE HN1 CN coval 1.090 0.020 MLE CB CA coval 1.524 0.020 MLE HB1 CB coval 1.090 0.020 MLE HB2 CB coval 1.090 0.020 MLE CG CB coval 1.524 0.020 MLE HG CG coval 1.090 0.020 MLE CD2 CG coval 1.524 0.020 MLE HD23 CD2 coval 1.090 0.020 MLE HD22 CD2 coval 1.090 0.020 MLE HD21 CD2 coval 1.090 0.020 MLE CD1 CG coval 1.524 0.020 MLE HD13 CD1 coval 1.090 0.020 MLE HD12 CD1 coval 1.090 0.020 MLE HD11 CD1 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MLE O C CA 120.500 3.000 MLE C CA HA 108.810 3.000 MLE C CA N 111.600 3.000 MLE C CA CB 109.470 3.000 MLE HA CA N 108.550 3.000 MLE HA CA CB 108.340 3.000 MLE N CA CB 110.000 3.000 MLE CA N HN 118.500 3.000 MLE CA N CN 120.000 3.000 MLE HN N CN 118.500 3.000 MLE N CN HN3 109.470 3.000 MLE N CN HN2 109.470 3.000 MLE N CN HN1 109.470 3.000 MLE HN3 CN HN2 109.470 3.000 MLE HN3 CN HN1 109.470 3.000 MLE HN2 CN HN1 109.470 3.000 MLE CA CB HB1 109.470 3.000 MLE CA CB HB2 109.470 3.000 MLE CA CB CG 111.000 3.000 MLE HB1 CB HB2 107.900 3.000 MLE HB1 CB CG 109.470 3.000 MLE HB2 CB CG 109.470 3.000 MLE CB CG HG 108.340 3.000 MLE CB CG CD2 111.000 3.000 MLE CB CG CD1 111.000 3.000 MLE HG CG CD2 108.340 3.000 MLE HG CG CD1 108.340 3.000 MLE CD2 CG CD1 111.000 3.000 MLE CG CD2 HD23 109.470 3.000 MLE CG CD2 HD22 109.470 3.000 MLE CG CD2 HD21 109.470 3.000 MLE HD23 CD2 HD22 109.470 3.000 MLE HD23 CD2 HD21 109.470 3.000 MLE HD22 CD2 HD21 109.470 3.000 MLE CG CD1 HD13 109.470 3.000 MLE CG CD1 HD12 109.470 3.000 MLE CG CD1 HD11 109.470 3.000 MLE HD13 CD1 HD12 109.470 3.000 MLE HD13 CD1 HD11 109.470 3.000 MLE HD12 CD1 HD11 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MLE var_1 N CA CB CG 180.000 20.000 3 MLE var_2 CA CB CG CD1 180.000 20.000 3 MLE var_3 CB CG CD2 HD21 60.000 20.000 1 MLE var_4 CB CG CD1 HD11 60.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign MLE chir_01 CA N CB C negativ MLE chir_02 CG CB CD1 CD2 both # data_comp_MVA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MVA O O O 0.000 MVA C C C 0.000 MVA CA C CH1 0.000 MVA HA H HCH1 0.000 MVA CB C CH1 0.000 MVA HB H HCH1 0.000 MVA CG2 C CH3 0.000 MVA HG23 H HCH3 0.000 MVA HG22 H HCH3 0.000 MVA HG21 H HCH3 0.000 MVA CG1 C CH3 0.000 MVA HG13 H HCH3 0.000 MVA HG12 H HCH3 0.000 MVA HG11 H HCH3 0.000 MVA N N NH1 0.000 MVA HN H HNH1 0.000 MVA CN C CH3 0.000 MVA HN3 H HCH3 0.000 MVA HN2 H HCH3 0.000 MVA HN1 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MVA N n/a CA START MVA HN N . . MVA CA N C . MVA HA CA . . MVA CB CA CG1 . MVA HB CB . . MVA CG2 CB HG21 . MVA HG23 CG2 . . MVA HG22 CG2 . . MVA HG21 CG2 . . MVA CG1 CB HG11 . MVA HG13 CG1 . . MVA HG12 CG1 . . MVA HG11 CG1 . . MVA CN N HN1 . MVA HN3 CN . . MVA HN2 CN . . MVA HN1 CN . . MVA O C . . MVA C CA . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MVA C O coval 1.410 0.020 MVA CA C coval 1.500 0.020 MVA HA CA coval 1.090 0.020 MVA CB CA coval 1.524 0.020 MVA HB CB coval 1.090 0.020 MVA CG2 CB coval 1.524 0.020 MVA HG23 CG2 coval 1.090 0.020 MVA HG22 CG2 coval 1.090 0.020 MVA HG21 CG2 coval 1.090 0.020 MVA CG1 CB coval 1.524 0.020 MVA HG13 CG1 coval 1.090 0.020 MVA HG12 CG1 coval 1.090 0.020 MVA HG11 CG1 coval 1.090 0.020 MVA N CA coval 1.450 0.020 MVA HN N coval 1.010 0.020 MVA CN N coval 1.450 0.020 MVA HN3 CN coval 1.090 0.020 MVA HN2 CN coval 1.090 0.020 MVA HN1 CN coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MVA O C CA 120.500 3.000 MVA C CA HA 108.810 3.000 MVA C CA CB 109.470 3.000 MVA C CA N 111.600 3.000 MVA HA CA CB 108.340 3.000 MVA HA CA N 108.550 3.000 MVA CB CA N 110.000 3.000 MVA CA CB HB 108.340 3.000 MVA CA CB CG2 111.000 3.000 MVA CA CB CG1 111.000 3.000 MVA HB CB CG2 108.340 3.000 MVA HB CB CG1 108.340 3.000 MVA CG2 CB CG1 111.000 3.000 MVA CB CG2 HG23 109.470 3.000 MVA CB CG2 HG22 109.470 3.000 MVA CB CG2 HG21 109.470 3.000 MVA HG23 CG2 HG22 109.470 3.000 MVA HG23 CG2 HG21 109.470 3.000 MVA HG22 CG2 HG21 109.470 3.000 MVA CB CG1 HG13 109.470 3.000 MVA CB CG1 HG12 109.470 3.000 MVA CB CG1 HG11 109.470 3.000 MVA HG13 CG1 HG12 109.470 3.000 MVA HG13 CG1 HG11 109.470 3.000 MVA HG12 CG1 HG11 109.470 3.000 MVA CA N HN 118.500 3.000 MVA CA N CN 120.000 3.000 MVA HN N CN 118.500 3.000 MVA N CN HN3 109.470 3.000 MVA N CN HN2 109.470 3.000 MVA N CN HN1 109.470 3.000 MVA HN3 CN HN2 109.470 3.000 MVA HN3 CN HN1 109.470 3.000 MVA HN2 CN HN1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MVA var_1 N CA CB CG1 180.000 20.000 3 MVA var_2 CA CB CG2 HG21 60.000 20.000 1 MVA var_3 CA CB CG1 HG11 60.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign MVA chir_01 CA N CB C negativ MVA chir_02 CB CA CG1 CG2 both # data_comp_IVA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge IVA CA C CH2 0.000 IVA HA1 H HCH2 0.000 IVA HA2 H HCH2 0.000 IVA CB C CH1 0.000 IVA HB H HCH1 0.000 IVA CG1 C CH3 0.000 IVA HG11 H HCH3 0.000 IVA HG12 H HCH3 0.000 IVA HG13 H HCH3 0.000 IVA CG2 C CH3 0.000 IVA HG21 H HCH3 0.000 IVA HG22 H HCH3 0.000 IVA HG23 H HCH3 0.000 IVA C C C 0.000 IVA O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type IVA CA n/a C START IVA HA1 CA . . IVA HA2 CA . . IVA CB CA CG2 . IVA HB CB . . IVA CG1 CB HG13 . IVA HG11 CG1 . . IVA HG12 CG1 . . IVA HG13 CG1 . . IVA CG2 CB HG23 . IVA HG21 CG2 . . IVA HG22 CG2 . . IVA HG23 CG2 . . IVA C CA . END IVA O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd IVA CB CA coval 1.524 0.020 IVA CG1 CB coval 1.524 0.020 IVA CG2 CB coval 1.524 0.020 IVA C CA coval 1.510 0.020 IVA O C coval 1.230 0.020 IVA HA1 CA coval 1.090 0.020 IVA HA2 CA coval 1.090 0.020 IVA HB CB coval 1.090 0.020 IVA HG11 CG1 coval 1.090 0.020 IVA HG12 CG1 coval 1.090 0.020 IVA HG13 CG1 coval 1.090 0.020 IVA HG21 CG2 coval 1.090 0.020 IVA HG22 CG2 coval 1.090 0.020 IVA HG23 CG2 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd IVA HA1 CA HA2 107.900 3.000 IVA HA2 CA CB 109.470 3.000 IVA CB CA C 109.470 3.000 IVA CA CB HB 108.340 3.000 IVA CA CB CG1 111.000 3.000 IVA CA CB CG2 111.000 3.000 IVA HB CB CG1 108.340 3.000 IVA CG1 CB CG2 111.000 3.000 IVA CB CG1 HG11 109.470 3.000 IVA CB CG1 HG12 109.470 3.000 IVA CB CG1 HG13 109.470 3.000 IVA HG11 CG1 HG12 109.470 3.000 IVA HG12 CG1 HG13 109.470 3.000 IVA CB CG2 HG21 109.470 3.000 IVA CB CG2 HG22 109.470 3.000 IVA CB CG2 HG23 109.470 3.000 IVA HG21 CG2 HG22 109.470 3.000 IVA HG22 CG2 HG23 109.470 3.000 IVA CA C O 120.500 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period IVA var_1 CA CB CG1 HG13 60.000 20.000 1 IVA var_2 CA CB CG2 HG23 60.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign IVA chir_01 CB CA CG1 CG2 both # data_comp_DFO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DFO N N NH1 0.000 DFO HN H HNH1 0.000 DFO CA C CH1 0.000 DFO HA H HCH1 0.000 DFO CB C CH2 0.000 DFO HB1 H HCH2 0.000 DFO HB2 H HCH2 0.000 DFO CG C CH1 0.000 DFO HG H HCH1 0.000 DFO CD1 C CH3 0.000 DFO HD11 H HCH3 0.000 DFO HD12 H HCH3 0.000 DFO HD13 H HCH3 0.000 DFO CD2 C CH3 0.000 DFO HD21 H HCH3 0.000 DFO HD22 H HCH3 0.000 DFO HD23 H HCH3 0.000 DFO CH C CT 0.000 DFO OH O OH1 0.000 DFO HOH H HOH1 0.000 DFO OH1 O OH1 0.000 DFO HOH1 H HOH1 0.000 DFO CM C CT 0.000 DFO F1 F F 0.000 DFO F2 F F 0.000 DFO C C C 0.000 DFO O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DFO N n/a CA START DFO HN N . . DFO CA N CH . DFO HA CA . . DFO CB CA CG . DFO HB1 CB . . DFO HB2 CB . . DFO CG CB CD2 . DFO HG CG . . DFO CD1 CG HD13 . DFO HD11 CD1 . . DFO HD12 CD1 . . DFO HD13 CD1 . . DFO CD2 CG HD23 . DFO HD21 CD2 . . DFO HD22 CD2 . . DFO HD23 CD2 . . DFO CH CA CM . DFO OH CH HOH . DFO HOH OH . . DFO OH1 CH HOH1 . DFO HOH1 OH1 . . DFO CM CH C . DFO F1 CM . . DFO F2 CM . . DFO C CM . END DFO O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd DFO CA N coval 1.450 0.020 DFO CB CA coval 1.524 0.020 DFO CG CB coval 1.524 0.020 DFO CD1 CG coval 1.524 0.020 DFO CD2 CG coval 1.524 0.020 DFO CH CA coval 1.524 0.020 DFO OH CH coval 1.410 0.020 DFO CM CH coval 1.524 0.020 DFO C CM coval 1.520 0.020 DFO O C coval 1.230 0.020 DFO OH1 CH coval 1.410 0.020 DFO F1 CM coval 1.330 0.020 DFO F2 CM coval 1.330 0.020 DFO HN N coval 1.010 0.020 DFO HA CA coval 1.090 0.020 DFO HB1 CB coval 1.090 0.020 DFO HB2 CB coval 1.090 0.020 DFO HG CG coval 1.090 0.020 DFO HD11 CD1 coval 1.090 0.020 DFO HD12 CD1 coval 1.090 0.020 DFO HD13 CD1 coval 1.090 0.020 DFO HD21 CD2 coval 1.090 0.020 DFO HD22 CD2 coval 1.090 0.020 DFO HD23 CD2 coval 1.090 0.020 DFO HOH OH coval 0.980 0.020 DFO HOH1 OH1 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd DFO HN N CA 118.500 3.000 DFO N CA HA 108.550 3.000 DFO N CA CB 110.000 3.000 DFO N CA CH 110.000 3.000 DFO HA CA CB 108.340 3.000 DFO CB CA CH 111.000 3.000 DFO CA CB HB1 109.470 3.000 DFO CA CB HB2 109.470 3.000 DFO CA CB CG 111.000 3.000 DFO HB1 CB HB2 107.900 3.000 DFO HB2 CB CG 109.470 3.000 DFO CB CG HG 108.340 3.000 DFO CB CG CD1 111.000 3.000 DFO CB CG CD2 111.000 3.000 DFO HG CG CD1 108.340 3.000 DFO CD1 CG CD2 111.000 3.000 DFO CG CD1 HD11 109.470 3.000 DFO CG CD1 HD12 109.470 3.000 DFO CG CD1 HD13 109.470 3.000 DFO HD11 CD1 HD12 109.470 3.000 DFO HD12 CD1 HD13 109.470 3.000 DFO CG CD2 HD21 109.470 3.000 DFO CG CD2 HD22 109.470 3.000 DFO CG CD2 HD23 109.470 3.000 DFO HD21 CD2 HD22 109.470 3.000 DFO HD22 CD2 HD23 109.470 3.000 DFO CA CH OH 109.470 3.000 DFO CA CH OH1 109.470 3.000 DFO CA CH CM 111.000 3.000 DFO OH CH OH1 109.470 3.000 DFO OH1 CH CM 109.470 3.000 DFO CH OH HOH 109.470 3.000 DFO CH CM F1 109.470 3.000 DFO CH CM F2 109.470 3.000 DFO CH CM C 111.000 3.000 DFO F1 CM F2 109.470 3.000 DFO F2 CM C 109.470 3.000 DFO CM C O 120.500 3.000 DFO CH OH1 HOH1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period DFO var_1 N CA CB CG -52.800 20.000 1 DFO var_2 CA CB CG CD2 -65.600 20.000 1 DFO var_3 CB CG CD1 HD13 60.000 20.000 1 DFO var_4 CB CG CD2 HD23 60.000 20.000 1 DFO var_5 N CA CH CM 70.800 20.000 1 DFO var_6 CA CH OH HOH 0.000 20.000 1 DFO var_7 CA CH CM C 75.800 20.000 1 DFO var_8 CH CM C O -82.400 20.000 1 DFO var_9 CA CH OH1 HOH1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign DFO chir_01 CA N CB CH negativ DFO chir_02 CG CB CD1 CD2 negativ # data_comp_NME # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NME N N NH1 0.000 NME HN H HNH1 0.000 NME CH3 C CH3 0.000 NME HH31 H HCH3 0.000 NME HH32 H HCH3 0.000 NME HH33 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NME N n/a CH3 START NME HN N . . NME CH3 N HH33 . NME HH31 CH3 . . NME HH32 CH3 . . NME HH33 CH3 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NME CH3 N coval 1.450 0.020 NME HN N coval 1.010 0.020 NME HH31 CH3 coval 1.090 0.020 NME HH32 CH3 coval 1.090 0.020 NME HH33 CH3 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NME HN N CH3 118.500 3.000 NME N CH3 HH31 109.470 3.000 NME N CH3 HH32 109.470 3.000 NME N CH3 HH33 109.470 3.000 NME HH31 CH3 HH32 109.470 3.000 NME HH32 CH3 HH33 109.470 3.000 # data_comp_AHT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AHT N N NH1 -0.204 AHT H H HNH1 0.204 AHT CA C CH1 0.058 AHT HA H HCH1 0.046 AHT CB C CH2 -0.054 AHT HB1 H HCH2 0.049 AHT HB2 H HCH2 0.049 AHT CG C CR6 -0.044 AHT CD1 C CR16 -0.053 AHT HD1 H HCR6 0.053 AHT CE1 C CR16 -0.099 AHT HE1 H HCR6 0.054 AHT CZ C CR6 0.176 AHT OH O OH1 -0.391 AHT HH H HOH1 0.305 AHT CE2 C CR16 -0.099 AHT HE2 H HCR6 0.054 AHT CD2 C CR16 -0.053 AHT HD2 H HCR6 0.053 AHT C C C 0.318 AHT O O O -0.422 AHT C1 C CH2 0.000 AHT H11 H HCH2 0.000 AHT H12 H HCH2 0.000 AHT C2 C C 0.000 AHT O2 O O 0.000 AHT N2 N N 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type AHT N n/a CA START AHT H N . . AHT CA N C . AHT HA CA . . AHT CB CA CG . AHT HB1 CB . . AHT HB2 CB . . AHT CG CB CD1 . AHT CD1 CG CE1 . AHT HD1 CD1 . . AHT CE1 CD1 CZ . AHT HE1 CE1 . . AHT CZ CE1 CE2 . AHT OH CZ HH . AHT HH OH . . AHT CE2 CZ CD2 . AHT HE2 CE2 . . AHT CD2 CE2 HD2 . AHT HD2 CD2 . . AHT C CA . END AHT O C . . AHT C1 C C2 . AHT H11 C1 . . AHT H12 C1 . . AHT C2 C1 N2 . AHT O2 C2 . . AHT N2 C2 . . AHT CG CD2 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd AHT N H coval 0.860 0.020 AHT N CA coval 1.458 0.019 AHT CA HA coval 0.980 0.020 AHT CA CB coval 1.530 0.020 AHT CB HB1 coval 0.970 0.020 AHT CB HB2 coval 0.970 0.020 AHT CB CG coval 1.512 0.022 AHT CG CD2 coval 1.389 0.021 AHT CG CD1 coval 1.389 0.021 AHT CD1 HD1 coval 0.930 0.020 AHT CD1 CE1 coval 1.382 0.030 AHT CE1 HE1 coval 0.930 0.020 AHT CE1 CZ coval 1.378 0.024 AHT CZ OH coval 1.376 0.021 AHT OH HH coval 0.820 0.020 AHT CZ CE2 coval 1.378 0.024 AHT CE2 HE2 coval 0.930 0.020 AHT CE2 CD2 coval 1.382 0.030 AHT CD2 HD2 coval 0.930 0.020 AHT CA C coval 1.525 0.021 AHT C O coval 1.231 0.020 AHT C1 C coval 1.524 0.020 AHT C2 C1 coval 1.510 0.020 AHT O2 C2 coval 1.230 0.020 AHT N2 C2 coval 1.330 0.020 AHT H11 C1 coval 0.970 0.020 AHT H12 C1 coval 0.970 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd AHT H N CA 114.000 3.000 AHT HA CA CB 109.000 3.000 AHT CB CA C 110.100 1.900 AHT HA CA C 109.000 3.000 AHT N CA HA 110.000 3.000 AHT N CA CB 110.500 1.700 AHT HB1 CB HB2 110.000 3.000 AHT HB2 CB CG 108.000 3.000 AHT HB1 CB CG 108.000 3.000 AHT CA CB HB1 109.000 3.000 AHT CA CB HB2 109.000 3.000 AHT CA CB CG 113.900 1.800 AHT CB CG CD2 120.800 1.500 AHT CD1 CG CD2 118.100 1.500 AHT CB CG CD1 120.800 1.500 AHT HD1 CD1 CE1 119.400 3.000 AHT CG CD1 HD1 119.400 3.000 AHT CG CD1 CE1 121.200 1.500 AHT HD2 CD2 CE2 119.400 3.000 AHT CG CD2 HD2 119.400 3.000 AHT CG CD2 CE2 121.200 1.500 AHT HE1 CE1 CZ 120.200 3.000 AHT CD1 CE1 HE1 120.200 3.000 AHT CD1 CE1 CZ 119.600 1.800 AHT OH CZ CE2 120.000 3.000 AHT CE1 CZ OH 119.900 3.000 AHT CZ OH HH 110.000 3.000 AHT CE1 CZ CE2 120.300 2.000 AHT HE2 CE2 CD2 120.200 3.000 AHT CZ CE2 HE2 120.200 3.000 AHT CZ CE2 CD2 119.600 1.800 AHT N CA C 111.200 2.800 AHT CA C O 120.800 1.700 AHT C C1 C2 109.470 3.000 AHT C C1 H11 109.470 3.000 AHT C C1 H12 109.470 3.000 AHT H11 C1 H12 107.900 3.000 AHT C1 C2 O2 120.500 3.000 AHT C1 C2 N2 116.500 3.000 AHT O2 C2 N2 123.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period AHT chi1 N CA CB CG 180.000 15.000 3 AHT chi2 CA CB CG CD1 0.000 20.000 2 AHT CONST_01 CB CG CD1 CE1 180.000 0.000 0 AHT CONST_02 CG CD1 CE1 CZ 0.000 0.000 0 AHT CONST_03 CD1 CE1 CZ CE2 0.000 0.000 0 AHT hh1 CE1 CZ OH HH 180.000 30.000 2 AHT CONST_04 CE1 CZ CE2 CD2 0.000 0.000 0 AHT CONST_05 CZ CE2 CD2 CG 0.000 0.000 0 AHT var_1 CA C C1 C2 180.000 20.000 1 AHT var_2 C C1 C2 N2 -0.400 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign AHT chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd AHT plan CB 0.020 AHT plan CG 0.020 AHT plan CD1 0.020 AHT plan CE1 0.020 AHT plan CZ 0.020 AHT plan CE2 0.020 AHT plan CD2 0.020 AHT plan OH 0.020 AHT plan2 C2 0.020 AHT plan2 C1 0.020 AHT plan2 O2 0.020 AHT plan2 N2 0.020 # data_comp_PTR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PTR O1P O OP 0.000 PTR P P P 0.000 PTR O2P O OH1 0.000 PTR HO2P H HOH1 0.000 PTR O3P O OH1 0.000 PTR HO3P H HOH1 0.000 PTR OH O O2 0.000 PTR CZ C CR6 0.000 PTR CE2 C CR16 0.000 PTR HE2 H HCR6 0.000 PTR CD2 C CR16 0.000 PTR HD2 H HCR6 0.000 PTR CE1 C CR16 0.000 PTR HE1 H HCR6 0.000 PTR CD1 C CR16 0.000 PTR HD1 H HCR6 0.000 PTR CG C CR6 0.000 PTR CB C CH2 0.000 PTR HB1 H HCH2 0.000 PTR HB2 H HCH2 0.000 PTR CA C CH1 0.000 PTR HA H HCH1 0.000 PTR N N NH1 0.000 PTR H H HNH1 0.000 PTR C C C 0.000 PTR O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PTR N n/a CA START PTR H N . . PTR CA N C . PTR HA CA . . PTR CB CA CG . PTR HB1 CB . . PTR HB2 CB . . PTR CG CB CD1 . PTR CD1 CG CE1 . PTR HD1 CD1 . . PTR CE1 CD1 CZ . PTR HE1 CE1 . . PTR CZ CE1 CE2 . PTR OH CZ P . PTR P OH O1P . PTR O1P P . . PTR O2P P HO2P . PTR HO2P O2P . . PTR O3P P HO3P . PTR HO3P O3P . . PTR CE2 CZ CD2 . PTR HE2 CE2 . . PTR CD2 CE2 HD2 . PTR HD2 CD2 . . PTR C CA . END PTR O C . . PTR CD2 CG . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PTR P O1P coval 1.480 0.020 PTR O2P P coval 1.540 0.020 PTR HO2P O2P coval 0.980 0.020 PTR O3P P coval 1.540 0.020 PTR HO3P O3P coval 0.980 0.020 PTR OH P coval 1.610 0.020 PTR CZ OH coval 1.230 0.020 PTR CE2 CZ coval 1.378 0.020 PTR HE2 CE2 coval 0.930 0.020 PTR CD2 CE2 coval 1.382 0.020 PTR HD2 CD2 coval 0.930 0.020 PTR CE1 CZ coval 1.378 0.020 PTR HE1 CE1 coval 0.930 0.020 PTR CD1 CE1 coval 1.382 0.020 PTR HD1 CD1 coval 0.930 0.020 PTR CG CD1 coval 1.389 0.020 PTR CG CD2 coval 1.389 0.020 PTR CB CG coval 1.512 0.020 PTR HB1 CB coval 0.970 0.020 PTR HB2 CB coval 0.970 0.020 PTR CA CB coval 1.530 0.020 PTR HA CA coval 0.980 0.020 PTR N CA coval 1.458 0.020 PTR H N coval 0.860 0.020 PTR C CA coval 1.525 0.020 PTR O C coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PTR O1P P O2P 109.500 3.000 PTR O1P P O3P 109.500 3.000 PTR O1P P OH 108.200 3.000 PTR O2P P O3P 109.500 3.000 PTR O2P P OH 109.500 3.000 PTR O3P P OH 109.500 3.000 PTR P O2P HO2P 120.000 3.000 PTR P O3P HO3P 120.000 3.000 PTR P OH CZ 120.000 3.000 PTR HB1 CB HB2 110.000 3.000 PTR HB2 CB CG 108.000 3.000 PTR HB1 CB CG 108.000 3.000 PTR CA CB HB1 109.000 3.000 PTR CA CB HB2 109.000 3.000 PTR CA CB CG 113.900 1.800 PTR CB CG CD2 120.800 1.500 PTR CD1 CG CD2 118.100 1.500 PTR CB CG CD1 120.800 1.500 PTR HD1 CD1 CE1 119.400 3.000 PTR CG CD1 HD1 119.400 3.000 PTR CG CD1 CE1 121.200 1.500 PTR HD2 CD2 CE2 119.400 3.000 PTR CG CD2 HD2 119.400 3.000 PTR CG CD2 CE2 121.200 1.500 PTR HE1 CE1 CZ 120.200 3.000 PTR CD1 CE1 HE1 120.200 3.000 PTR CD1 CE1 CZ 119.600 1.800 PTR OH CZ CE2 120.000 3.000 PTR CE1 CZ OH 119.900 3.000 PTR CE1 CZ CE2 120.300 2.000 PTR HE2 CE2 CD2 120.200 3.000 PTR CZ CE2 HE2 120.200 3.000 PTR CZ CE2 CD2 119.600 1.800 PTR CB CA HA 108.340 3.000 PTR CB CA N 110.500 3.000 PTR CB CA C 110.100 3.000 PTR HA CA N 110.000 3.000 PTR HA CA C 109.000 3.000 PTR N CA C 111.200 3.000 PTR CA N H 114.000 3.000 PTR CA C O 120.800 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PTR chi1 N CA CB CG 180.000 15.000 3 PTR chi2 CA CB CG CD1 0.000 20.000 2 PTR CONST_01 CB CG CD1 CE1 180.000 0.000 0 PTR CONST_02 CG CD1 CE1 CZ 0.000 0.000 0 PTR CONST_03 CD1 CE1 CZ CE2 0.000 0.000 0 PTR var_1 CE1 CZ OH P 0.000 30.000 2 PTR var_2 CZ OH P O1P 0.000 30.000 3 PTR var_3 OH P O2P HO2P 0.000 20.000 1 PTR var_4 OH P O3P HO3P 0.000 20.000 1 PTR CONST_04 CE1 CZ CE2 CD2 0.000 0.000 0 PTR CONST_05 CZ CE2 CD2 CG 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign PTR chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PTR plan-1 CG 0.020 PTR plan-1 CB 0.020 PTR plan-1 CD1 0.020 PTR plan-1 CD2 0.020 PTR plan-1 CE1 0.020 PTR plan-1 CE2 0.020 PTR plan-1 CZ 0.020 PTR plan-1 OH 0.020 PTR plan-1 HD1 0.020 PTR plan-1 HE1 0.020 PTR plan-1 HE2 0.020 PTR plan-1 HD2 0.020 # data_comp_PCA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PCA N N NH1 0.000 PCA HN H HNH1 0.000 PCA CA C CH1 0.000 PCA HA H HCH1 0.000 PCA CB C CH2 0.000 PCA HB1 H HCH2 0.000 PCA HB2 H HCH2 0.000 PCA CG C CH2 0.000 PCA HG1 H HCH2 0.000 PCA HG2 H HCH2 0.000 PCA CD C C 0.000 PCA OE O O 0.000 PCA C C C 0.000 PCA O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PCA N n/a CA START PCA HN N . . PCA CA N C . PCA HA CA . . PCA CB CA CG . PCA HB1 CB . . PCA HB2 CB . . PCA CG CB CD . PCA HG1 CG . . PCA HG2 CG . . PCA CD CG OE . PCA OE CD . . PCA C CA . END PCA O C . . PCA N CD . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PCA CA N coval 1.450 0.020 PCA CB CA coval 1.524 0.020 PCA CG CB coval 1.524 0.020 PCA CD CG coval 1.510 0.020 PCA OE CD coval 1.230 0.020 PCA C CA coval 1.520 0.020 PCA O C coval 1.230 0.020 PCA HN N coval 0.980 0.020 PCA HA CA coval 0.980 0.020 PCA HB1 CB coval 0.980 0.020 PCA HB2 CB coval 0.980 0.020 PCA HG1 CG coval 0.980 0.020 PCA HG2 CG coval 0.980 0.020 PCA N CD coval 1.460 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PCA HN N CA 118.500 3.000 PCA HN N CD 120.000 3.000 PCA CA N CD 101.500 3.000 PCA N CA HA 108.550 3.000 PCA N CA CB 110.000 3.000 PCA N CA C 111.600 3.000 PCA HA CA CB 108.340 3.000 PCA CB CA C 109.470 3.000 PCA CA CB HB1 109.470 3.000 PCA CA CB HB2 109.470 3.000 PCA CA CB CG 111.000 3.000 PCA HB1 CB HB2 107.900 3.000 PCA HB2 CB CG 109.470 3.000 PCA CB CG HG1 109.470 3.000 PCA CB CG HG2 109.470 3.000 PCA CB CG CD 109.470 3.000 PCA HG1 CG HG2 107.900 3.000 PCA HG2 CG CD 109.470 3.000 PCA CG CD OE 120.500 3.000 PCA CG CD N 116.500 3.000 PCA OE CD N 123.000 3.000 PCA CA C O 120.500 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PCA CONST_01 CG CD N CA 180.000 0.000 0 PCA var_1 CD N CA C 80.000 20.000 1 PCA var_2 N CA CB CG 30.000 20.000 1 PCA var_3 CA CB CG CD 0.000 20.000 1 PCA var_4 CB CG CD OE 180.000 20.000 1 PCA var_5 N CA C O -150.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign PCA chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PCA plan1 CD 0.020 PCA plan1 N 0.020 PCA plan1 CG 0.020 PCA plan1 OE 0.020 # data_comp_HYP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HYP N N N 0.000 HYP CA C CH1 0.000 HYP HA H HCH1 0.000 HYP CB C CH2 0.000 HYP HB1 H HCH2 0.000 HYP HB2 H HCH2 0.000 HYP CG C CH1 0.000 HYP HG H HCH1 0.000 HYP CD C CH2 0.000 HYP HD1 H HCH2 0.000 HYP HD2 H HCH2 0.000 HYP OD O O 0.000 HYP C C C 0.000 HYP O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type HYP N n/a CA START HYP CA N C . HYP HA CA . . HYP CB CA CG . HYP HB1 CB . . HYP HB2 CB . . HYP CG CB OD . HYP HG CG . . HYP CD CG HD2 . HYP HD1 CD . . HYP HD2 CD . . HYP OD CG . . HYP C CA . END HYP O C . . HYP N CD . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd HYP CA N coval 1.450 0.020 HYP CB CA coval 1.524 0.020 HYP CG CB coval 1.524 0.020 HYP OD CG coval 1.410 0.020 HYP CD CG coval 1.524 0.020 HYP C CA coval 1.530 0.020 HYP O C coval 1.230 0.020 HYP HA CA coval 1.090 0.020 HYP HB1 CB coval 1.090 0.020 HYP HB2 CB coval 1.090 0.020 HYP HG CG coval 1.090 0.020 HYP HD1 CD coval 1.090 0.020 HYP HD2 CD coval 1.090 0.020 HYP N CD coval 1.470 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd HYP CA N CD 112.000 3.000 HYP N CA HA 109.470 3.000 HYP N CA CB 105.000 3.000 HYP N CA C 111.600 3.000 HYP HA CA CB 108.340 3.000 HYP CB CA C 109.470 3.000 HYP CA CB HB1 109.470 3.000 HYP CA CB HB2 109.470 3.000 HYP CA CB CG 111.000 3.000 HYP HB1 CB HB2 107.900 3.000 HYP HB2 CB CG 109.470 3.000 HYP CB CG HG 108.340 3.000 HYP CB CG CD 109.470 3.000 HYP CB CG OD 109.470 3.000 HYP HG CG CD 108.340 3.000 HYP CD CG OD 109.470 3.000 HYP CG CD HD1 109.470 3.000 HYP CG CD HD2 109.470 3.000 HYP CG CD N 104.000 3.000 HYP HD1 CD HD2 107.900 3.000 HYP HD1 CD N 109.470 3.000 HYP HD2 CD N 109.470 3.000 HYP CA C O 120.500 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period HYP var_3 N CA CB CG 0.000 20.000 1 HYP var_4 CA CB CG CD 0.000 20.000 1 HYP var_5 CB CG CD N 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign HYP chir_01 CA N CB C negativ HYP chir_02 CG CB OD CD positiv # data_comp_INI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge INI N N NH1 0.000 INI HN H HNH1 0.000 INI CA C CH1 0.000 INI HA H HCH1 0.000 INI CB C CH2 0.000 INI HB1 H HCH2 0.000 INI HB2 H HCH2 0.000 INI CG C CH2 0.000 INI HG1 H HCH2 0.000 INI HG2 H HCH2 0.000 INI CD C CH2 0.000 INI HD1 H HCH2 0.000 INI HD2 H HCH2 0.000 INI CE C CH2 0.000 INI HE1 H HCH2 0.000 INI HE2 H HCH2 0.000 INI NZ N NH1 0.000 INI HNZ H HNH1 0.000 INI CI1 C C 0.000 INI NI1 N NH2 0.000 INI HNI1 H HNH2 0.000 INI HNI2 H HNH2 0.000 INI CI2 C CR6 0.000 INI CI3 C CR16 0.000 INI HI3 H HCR6 0.000 INI CI4 C CR16 0.000 INI HI4 H HCR6 0.000 INI NI2 N NR16 0.000 INI HNX2 H HNR6 0.000 INI CI5 C CR16 0.000 INI HI5 H HCR6 0.000 INI CI6 C CR16 0.000 INI HI6 H HCR6 0.000 INI C C C 0.000 INI O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type INI N n/a CA START INI HN N . . INI CA N C . INI HA CA . . INI CB CA CG . INI HB1 CB . . INI HB2 CB . . INI CG CB CD . INI HG1 CG . . INI HG2 CG . . INI CD CG CE . INI HD1 CD . . INI HD2 CD . . INI CE CD NZ . INI HE1 CE . . INI HE2 CE . . INI NZ CE CI1 . INI HNZ NZ . . INI CI1 NZ CI2 . INI NI1 CI1 HNI2 . INI HNI1 NI1 . . INI HNI2 NI1 . . INI CI2 CI1 CI3 . INI CI3 CI2 CI4 . INI HI3 CI3 . . INI CI4 CI3 NI2 . INI HI4 CI4 . . INI NI2 CI4 CI5 . INI HNX2 NI2 . . INI CI5 NI2 CI6 . INI HI5 CI5 . . INI CI6 CI5 HI6 . INI HI6 CI6 . . INI C CA . END INI O C . . INI CI2 CI6 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd INI CA N coval 1.450 0.020 INI C CA coval 1.500 0.020 INI O C coval 1.230 0.020 INI CB CA coval 1.524 0.020 INI CG CB coval 1.524 0.020 INI CD CG coval 1.524 0.020 INI CE CD coval 1.524 0.020 INI NZ CE coval 1.450 0.020 INI CI1 NZ coval 1.330 0.020 INI CI2 CI1 coval 1.500 0.020 INI NI1 CI1 coval 1.332 0.020 INI CI3 CI2 coval 1.390 0.020 INI CI4 CI3 coval 1.390 0.020 INI NI2 CI4 coval 1.365 0.020 INI CI5 NI2 coval 1.365 0.020 INI CI6 CI5 coval 1.390 0.020 INI HN N coval 1.010 0.020 INI HA CA coval 1.090 0.020 INI HB1 CB coval 1.090 0.020 INI HB2 CB coval 1.090 0.020 INI HG1 CG coval 1.090 0.020 INI HG2 CG coval 1.090 0.020 INI HD1 CD coval 1.090 0.020 INI HD2 CD coval 1.090 0.020 INI HE1 CE coval 1.090 0.020 INI HE2 CE coval 1.090 0.020 INI HNZ NZ coval 1.010 0.020 INI HNI1 NI1 coval 1.015 0.020 INI HNI2 NI1 coval 1.015 0.020 INI HI3 CI3 coval 1.090 0.020 INI HI4 CI4 coval 1.090 0.020 INI HNX2 NI2 coval 1.040 0.020 INI HI5 CI5 coval 1.090 0.020 INI HI6 CI6 coval 1.090 0.020 INI CI2 CI6 coval 1.390 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd INI HN N CA 118.500 3.000 INI N CA HA 108.550 3.000 INI N CA CB 110.000 3.000 INI N CA C 111.600 3.000 INI HA CA CB 108.340 3.000 INI CB CA C 109.470 3.000 INI CA C O 120.500 3.000 INI CA CB HB1 109.470 3.000 INI CA CB HB2 109.470 3.000 INI CA CB CG 111.000 3.000 INI HB1 CB HB2 107.900 3.000 INI HB2 CB CG 109.470 3.000 INI CB CG HG1 109.470 3.000 INI CB CG HG2 109.470 3.000 INI CB CG CD 111.000 3.000 INI HG1 CG HG2 107.900 3.000 INI HG2 CG CD 109.470 3.000 INI CG CD HD1 109.470 3.000 INI CG CD HD2 109.470 3.000 INI CG CD CE 111.000 3.000 INI HD1 CD HD2 107.900 3.000 INI HD2 CD CE 109.470 3.000 INI CD CE HE1 109.470 3.000 INI CD CE HE2 109.470 3.000 INI CD CE NZ 112.000 3.000 INI HE1 CE HE2 107.900 3.000 INI HE2 CE NZ 109.470 3.000 INI CE NZ HNZ 118.500 3.000 INI CE NZ CI1 121.500 3.000 INI HNZ NZ CI1 120.000 3.000 INI NZ CI1 NI1 120.000 3.000 INI NZ CI1 CI2 120.000 3.000 INI NI1 CI1 CI2 120.000 3.000 INI CI1 CI2 CI3 120.000 3.000 INI CI1 CI2 CI6 120.000 3.000 INI CI3 CI2 CI6 120.000 3.000 INI CI1 NI1 HNI1 120.000 3.000 INI CI1 NI1 HNI2 120.000 3.000 INI HNI1 NI1 HNI2 120.000 3.000 INI CI2 CI3 HI3 120.000 3.000 INI CI2 CI3 CI4 120.000 3.000 INI HI3 CI3 CI4 120.000 3.000 INI CI3 CI4 HI4 120.000 3.000 INI CI3 CI4 NI2 120.000 3.000 INI HI4 CI4 NI2 120.000 3.000 INI CI4 NI2 HNX2 120.000 3.000 INI CI4 NI2 CI5 120.000 3.000 INI HNX2 NI2 CI5 120.000 3.000 INI NI2 CI5 HI5 120.000 3.000 INI NI2 CI5 CI6 120.000 3.000 INI HI5 CI5 CI6 120.000 3.000 INI CI5 CI6 HI6 120.000 3.000 INI CI5 CI6 CI2 120.000 3.000 INI HI6 CI6 CI2 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period INI var_1 N CA CB CG 10.000 20.000 1 INI var_2 CA CB CG CD 100.000 20.000 1 INI var_3 CB CG CD CE 120.000 20.000 1 INI var_4 CG CD CE NZ -60.000 20.000 1 INI var_5 CD CE NZ CI1 180.000 20.000 1 INI var_6 CE NZ CI1 CI2 180.000 20.000 2 INI var_7 NZ CI1 CI2 CI3 180.000 20.000 1 INI var_8 NZ CI1 NI1 HNI2 180.000 20.000 2 INI CONST_01 CI1 CI2 CI3 CI4 180.000 0.000 0 INI CONST_02 CI2 CI3 CI4 NI2 0.000 0.000 0 INI CONST_03 CI3 CI4 NI2 CI5 0.000 0.000 0 INI CONST_04 CI4 NI2 CI5 CI6 0.000 0.000 0 INI CONST_05 NI2 CI5 CI6 CI2 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign INI chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd INI plan1 CI2 0.020 INI plan1 CI3 0.020 INI plan1 CI4 0.020 INI plan1 NI2 0.020 INI plan1 CI5 0.020 INI plan1 CI6 0.020 INI plan1 CI1 0.020 INI plan2 CI1 0.020 INI plan2 NZ 0.020 INI plan2 CI2 0.020 INI plan2 NI1 0.020 # data_comp_NLE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge NLE N N NH1 -0.204 NLE H H HNH1 0.204 NLE CA C CH1 0.058 NLE HA H HCH1 0.046 NLE CB C CH2 -0.076 NLE HB1 H HCH2 0.038 NLE HB2 H HCH2 0.038 NLE CG C CH2 -0.076 NLE HG1 H HCH2 0.038 NLE HG2 H HCH2 0.038 NLE CD C CH2 -0.076 NLE HD1 H HCH2 0.038 NLE HD2 H HCH2 0.038 NLE CE C CH3 -0.013 NLE HE1 H HCH3 0.098 NLE HE2 H HCH3 0.098 NLE HE3 H HCH3 0.098 NLE C C C 0.318 NLE O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NLE N n/a CA START NLE H N . . NLE CA N C . NLE HA CA . . NLE CB CA CG . NLE HB1 CB . . NLE HB2 CB . . NLE CG CB CD . NLE HG1 CG . . NLE HG2 CG . . NLE CD CG CE . NLE HD1 CD . . NLE HD2 CD . . NLE CE CD HE3 . NLE HE1 CE . . NLE HE2 CE . . NLE HE3 CE . . NLE C CA . END NLE O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NLE N H coval 0.860 0.020 NLE N CA coval 1.458 0.019 NLE CA HA coval 0.980 0.020 NLE CA CB coval 1.530 0.020 NLE CB HB1 coval 0.970 0.020 NLE CB HB2 coval 0.970 0.020 NLE CB CG coval 1.520 0.030 NLE CG HG1 coval 0.970 0.020 NLE CG HG2 coval 0.970 0.020 NLE CG CD coval 1.520 0.030 NLE CD HD1 coval 0.970 0.020 NLE CD HD2 coval 0.970 0.020 NLE CD CE coval 1.520 0.030 NLE CE HE1 coval 0.970 0.020 NLE CE HE2 coval 0.970 0.020 NLE CE HE3 coval 0.970 0.020 NLE CA C coval 1.525 0.021 NLE C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NLE H N CA 114.000 3.000 NLE HA CA CB 109.000 3.000 NLE CB CA C 110.100 1.900 NLE HA CA C 109.000 3.000 NLE N CA HA 110.000 3.000 NLE N CA CB 110.500 1.700 NLE HB1 CB HB2 110.000 3.000 NLE HB2 CB CG 108.000 3.000 NLE HB1 CB CG 108.000 3.000 NLE CA CB HB1 109.000 3.000 NLE CA CB HB2 109.000 3.000 NLE CA CB CG 114.100 2.000 NLE HG1 CG HG2 110.000 3.000 NLE HG2 CG CD 108.000 3.000 NLE HG1 CG CD 108.000 3.000 NLE CB CG HG1 109.000 3.000 NLE CB CG HG2 109.000 3.000 NLE CB CG CD 111.300 2.300 NLE HD1 CD HD2 110.000 3.000 NLE HD2 CD CE 108.000 3.000 NLE HD1 CD CE 108.000 3.000 NLE CG CD HD1 109.000 3.000 NLE CG CD HD2 109.000 3.000 NLE CG CD CE 111.300 2.300 NLE HE1 CE HE2 109.000 3.000 NLE HE1 CE HE3 109.000 3.000 NLE HE2 CE HE3 109.000 3.000 NLE CD CE HE1 109.000 3.000 NLE CD CE HE2 109.000 3.000 NLE CD CE HE3 109.000 3.000 NLE N CA C 111.200 2.800 NLE CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period NLE chi1 N CA CB CG 180.000 15.000 3 NLE chi2 CA CB CG CD 180.000 15.000 3 NLE chi3 CB CG CD CE 180.000 15.000 3 NLE hh CG CD CE HE3 60.000 15.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign NLE chir_01 CA N CB C negativ # data_comp_TYS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TYS N N NH1 0.000 TYS H H HNH1 0.000 TYS CA C CH1 0.000 TYS HA H HCH1 0.000 TYS CB C CH2 0.000 TYS HB1 H HCH2 0.000 TYS HB2 H HCH2 0.000 TYS CG C CR6 0.000 TYS CD1 C CR16 0.000 TYS HD1 H HCR6 0.000 TYS CE1 C CR16 0.000 TYS HE1 H HCR6 0.000 TYS CZ C CR6 0.000 TYS OH O OH1 0.000 TYS S S S 0.000 TYS O1 O O 0.000 TYS O2 O O 0.000 TYS O3 O O 0.000 TYS CE2 C CR16 0.000 TYS HE2 H HCR6 0.000 TYS CD2 C CR16 0.000 TYS HD2 H HCR6 0.000 TYS C C C 0.000 TYS O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type TYS N n/a CA START TYS H N . . TYS CA N C . TYS HA CA . . TYS CB CA CG . TYS HB1 CB . . TYS HB2 CB . . TYS CG CB CD1 . TYS CD1 CG CE1 . TYS HD1 CD1 . . TYS CE1 CD1 CZ . TYS HE1 CE1 . . TYS CZ CE1 CE2 . TYS OH CZ S . TYS S OH O3 . TYS O1 S . . TYS O2 S . . TYS O3 S . . TYS CE2 CZ CD2 . TYS HE2 CE2 . . TYS CD2 CE2 HD2 . TYS HD2 CD2 . . TYS C CA . END TYS O C . . TYS CD2 CG . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd TYS N H coval 0.860 0.020 TYS N CA coval 1.458 0.019 TYS CA HA coval 0.980 0.020 TYS CA CB coval 1.530 0.020 TYS CB HB1 coval 0.970 0.020 TYS CB HB2 coval 0.970 0.020 TYS CB CG coval 1.512 0.022 TYS CG CD2 coval 1.389 0.021 TYS CG CD1 coval 1.389 0.021 TYS CD1 HD1 coval 0.930 0.020 TYS CD1 CE1 coval 1.382 0.030 TYS CE1 HE1 coval 0.930 0.020 TYS CE1 CZ coval 1.378 0.024 TYS CZ OH coval 1.376 0.021 TYS OH S coval 1.460 0.020 TYS O1 S coval 1.460 0.020 TYS O2 S coval 1.460 0.020 TYS O3 S coval 1.460 0.020 TYS CZ CE2 coval 1.378 0.024 TYS CE2 HE2 coval 0.930 0.020 TYS CE2 CD2 coval 1.382 0.030 TYS CD2 HD2 coval 0.930 0.020 TYS CA C coval 1.525 0.021 TYS C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd TYS H N CA 114.000 3.000 TYS HA CA CB 109.000 3.000 TYS CB CA C 110.100 1.900 TYS HA CA C 109.000 3.000 TYS N CA HA 110.000 3.000 TYS N CA CB 110.500 1.700 TYS HB1 CB HB2 110.000 3.000 TYS HB2 CB CG 108.000 3.000 TYS HB1 CB CG 108.000 3.000 TYS CA CB HB1 109.000 3.000 TYS CA CB HB2 109.000 3.000 TYS CA CB CG 113.900 1.800 TYS CB CG CD2 120.800 1.500 TYS CD1 CG CD2 118.100 1.500 TYS CB CG CD1 120.800 1.500 TYS HD1 CD1 CE1 119.400 3.000 TYS CG CD1 HD1 119.400 3.000 TYS CG CD1 CE1 121.200 1.500 TYS HD2 CD2 CE2 119.400 3.000 TYS CG CD2 HD2 119.400 3.000 TYS CG CD2 CE2 121.200 1.500 TYS HE1 CE1 CZ 120.200 3.000 TYS CD1 CE1 HE1 120.200 3.000 TYS CD1 CE1 CZ 119.600 1.800 TYS OH CZ CE2 120.000 3.000 TYS CE1 CZ OH 119.900 3.000 TYS CZ OH S 110.000 3.000 TYS OH S O1 109.470 3.000 TYS OH S O2 109.470 3.000 TYS OH S O3 109.470 3.000 TYS O1 S O2 109.470 3.000 TYS O1 S O3 109.470 3.000 TYS O2 S O3 109.470 3.000 TYS CE1 CZ CE2 120.300 2.000 TYS HE2 CE2 CD2 120.200 3.000 TYS CZ CE2 HE2 120.200 3.000 TYS CZ CE2 CD2 119.600 1.800 TYS N CA C 111.200 2.800 TYS CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period TYS chi1 N CA CB CG 180.000 15.000 3 TYS chi2 CA CB CG CD1 0.000 20.000 2 TYS CONST_01 CB CG CD1 CE1 180.000 0.000 0 TYS CONST_02 CG CD1 CE1 CZ 0.000 0.000 0 TYS CONST_03 CD1 CE1 CZ CE2 0.000 0.000 0 TYS var_1 CE1 CZ OH S 0.000 30.000 2 TYS var_2 CZ OH S O3 0.000 30.000 2 TYS CONST_04 CE1 CZ CE2 CD2 0.000 0.000 0 TYS CONST_05 CZ CE2 CD2 CG 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign TYS chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd TYS plan CB 0.020 TYS plan CG 0.020 TYS plan CD1 0.020 TYS plan CE1 0.020 TYS plan CZ 0.020 TYS plan CE2 0.020 TYS plan CD2 0.020 TYS plan OH 0.020 TYS plan HD1 0.020 TYS plan HE1 0.020 TYS plan HE2 0.020 TYS plan HD2 0.020 # data_comp_CGU # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CGU N N NH1 0.0 CGU H H HNH1 0.0 CGU CA C CH1 0.0 CGU HA H HCH1 0.0 CGU CB C CH2 0.0 CGU HB1 H HCH2 0.0 CGU HB2 H HCH2 0.0 CGU CG C CH1 0.0 CGU HG H HCH1 0.0 CGU CD1 C C 0.0 CGU OE1 O OC 0.0 CGU OE2 O OC 0.0 CGU CD2 C C 0.0 CGU OE3 O OC 0.0 CGU OE4 O OC 0.0 CGU C C C 0.0 CGU O O O 0.0 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CGU N n/a CA START CGU H N . . CGU CA N C . CGU HA CA . . CGU CB CA CG . CGU HB1 CB . . CGU HB2 CB . . CGU CG CB CD2 . CGU HG CG . . CGU CD1 CG OE2 . CGU OE1 CD1 . . CGU OE2 CD1 . . CGU CD2 CG OE4 . CGU OE3 CD2 . . CGU OE4 CD2 . . CGU C CA . END CGU O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CGU N H coval 0.860 0.020 CGU N CA coval 1.458 0.019 CGU CA HA coval 0.980 0.020 CGU CA CB coval 1.530 0.020 CGU CB HB1 coval 0.970 0.020 CGU CB HB2 coval 0.970 0.020 CGU CB CG coval 1.520 0.020 CGU CG HG coval 0.970 0.020 CGU CG CD1 coval 1.516 0.020 CGU CD1 OE1 coval 1.249 0.020 CGU CD1 OE2 coval 1.249 0.020 CGU CG CD2 coval 1.516 0.020 CGU CD2 OE3 coval 1.249 0.020 CGU CD2 OE4 coval 1.249 0.020 CGU CA C coval 1.525 0.021 CGU C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CGU H N CA 114.000 3.000 CGU HA CA CB 109.000 3.000 CGU CB CA C 110.100 1.900 CGU HA CA C 109.000 3.000 CGU N CA HA 110.000 3.000 CGU N CA CB 110.500 1.700 CGU HB1 CB HB2 110.000 3.000 CGU HB2 CB CG 108.000 3.000 CGU HB1 CB CG 108.000 3.000 CGU CA CB HB1 109.000 3.000 CGU CA CB HB2 109.000 3.000 CGU CA CB CG 114.100 2.000 CGU CB CG HG 109.000 3.000 CGU CD1 CG HG 109.000 3.000 CGU CD2 CG HG 109.000 3.000 CGU CB CG CD1 112.600 1.700 CGU CB CG CD2 112.600 1.700 CGU CD1 CG CD2 109.000 2.400 CGU CG CD1 OE1 118.500 2.300 CGU CG CD1 OE2 118.500 2.300 CGU OE1 CD1 OE2 123.000 2.300 CGU CG CD2 OE3 118.500 2.300 CGU CG CD2 OE4 118.500 2.300 CGU OE3 CD2 OE4 123.000 2.300 CGU N CA C 111.200 2.800 CGU CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CGU chi1 N CA CB CG 180.000 15.000 3 CGU chi2 CA CB CG CD2 180.000 15.000 3 CGU chi3 CB CG CD1 OE2 180.000 30.000 2 CGU chi4 CB CG CD2 OE4 180.000 30.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign CGU chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd CGU plan_1 CD1 0.020 CGU plan_1 CG 0.020 CGU plan_1 OE1 0.020 CGU plan_1 OE2 0.020 CGU plan_2 CD2 0.020 CGU plan_2 CG 0.020 CGU plan_2 OE3 0.020 CGU plan_2 OE4 0.020 # data_comp_STA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge STA O O O 0.000 STA C C C 0.000 STA CM C CH2 0.000 STA HM1 H HCH2 0.000 STA HM2 H HCH2 0.000 STA CH C CH1 0.000 STA HC H HCH1 0.000 STA OH O OH1 0.000 STA HH H HOH1 0.000 STA CA C CH1 0.000 STA HA H HCH1 0.000 STA N N NH1 0.000 STA HN H HNH1 0.000 STA CB C CH2 0.000 STA HB1 H HCH2 0.000 STA HB2 H HCH2 0.000 STA CG C CH1 0.000 STA HG H HCH1 0.000 STA CD2 C CH3 0.000 STA HD23 H HCH3 0.000 STA HD22 H HCH3 0.000 STA HD21 H HCH3 0.000 STA CD1 C CH3 0.000 STA HD13 H HCH3 0.000 STA HD12 H HCH3 0.000 STA HD11 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type STA N n/a CA START STA CA N CH . STA HA CA . . STA HN N . . STA CH CA CM . STA HC CH . . STA OH CH HH . STA HH OH . . STA CM CH C . STA HM1 CM . . STA HM2 CM . . STA C CM . END STA O C . . STA CB CA CG . STA HB1 CB . . STA HB2 CB . . STA CG CB CD2 . STA HG CG . . STA CD2 CG HD21 . STA HD23 CD2 . . STA HD22 CD2 . . STA HD21 CD2 . . STA CD1 CG HD11 . STA HD13 CD1 . . STA HD12 CD1 . . STA HD11 CD1 . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd STA C O coval 1.410 0.020 STA CM C coval 1.510 0.020 STA HM1 CM coval 1.090 0.020 STA HM2 CM coval 1.090 0.020 STA CH CM coval 1.524 0.020 STA HC CH coval 1.090 0.020 STA OH CH coval 1.410 0.020 STA HH OH coval 0.980 0.020 STA CA CH coval 1.524 0.020 STA HA CA coval 1.090 0.020 STA N CA coval 1.450 0.020 STA HN N coval 1.015 0.020 STA CB CA coval 1.524 0.020 STA HB1 CB coval 1.090 0.020 STA HB2 CB coval 1.090 0.020 STA CG CB coval 1.524 0.020 STA HG CG coval 1.090 0.020 STA CD2 CG coval 1.524 0.020 STA HD23 CD2 coval 1.090 0.020 STA HD22 CD2 coval 1.090 0.020 STA HD21 CD2 coval 1.090 0.020 STA CD1 CG coval 1.524 0.020 STA HD13 CD1 coval 1.090 0.020 STA HD12 CD1 coval 1.090 0.020 STA HD11 CD1 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd STA O C CM 120.500 3.000 STA C CM HM1 109.470 3.000 STA C CM HM2 109.470 3.000 STA C CM CH 109.470 3.000 STA HM1 CM HM2 107.900 3.000 STA HM1 CM CH 109.470 3.000 STA HM2 CM CH 109.470 3.000 STA CM CH HC 108.340 3.000 STA CM CH OH 109.470 3.000 STA CM CH CA 111.000 3.000 STA HC CH OH 109.470 3.000 STA HC CH CA 108.340 3.000 STA OH CH CA 109.470 3.000 STA CH OH HH 109.470 3.000 STA CH CA HA 108.340 3.000 STA CH CA N 109.470 3.000 STA CH CA CB 111.000 3.000 STA HA CA N 109.470 3.000 STA HA CA CB 108.340 3.000 STA N CA CB 109.470 3.000 STA CA N HN 120.000 3.000 STA CA CB HB1 109.470 3.000 STA CA CB HB2 109.470 3.000 STA CA CB CG 111.000 3.000 STA HB1 CB HB2 107.900 3.000 STA HB1 CB CG 109.470 3.000 STA HB2 CB CG 109.470 3.000 STA CB CG HG 108.340 3.000 STA CB CG CD2 111.000 3.000 STA CB CG CD1 111.000 3.000 STA HG CG CD2 108.340 3.000 STA HG CG CD1 108.340 3.000 STA CD2 CG CD1 111.000 3.000 STA CG CD2 HD23 109.470 3.000 STA CG CD2 HD22 109.470 3.000 STA CG CD2 HD21 109.470 3.000 STA HD23 CD2 HD22 109.470 3.000 STA HD23 CD2 HD21 109.470 3.000 STA HD22 CD2 HD21 109.470 3.000 STA CG CD1 HD13 109.470 3.000 STA CG CD1 HD12 109.470 3.000 STA CG CD1 HD11 109.470 3.000 STA HD13 CD1 HD12 109.470 3.000 STA HD13 CD1 HD11 109.470 3.000 STA HD12 CD1 HD11 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period STA var_1 N CA CH CM -89.811 20.000 3 STA var_2 CA CH CM C -89.811 20.000 2 STA var_3 O C CM CH -89.811 20.000 3 STA var_4 C CM CH CA 63.808 20.000 3 STA var_5 CA CH OH HH 0.000 20.000 1 STA var_6 N CA CB CG -167.513 20.000 3 STA var_7 CA CB CG CD2 166.962 20.000 3 STA var_8 CB CG CD2 HD21 0.000 20.000 1 STA var_9 CB CG CD1 HD11 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign STA chir_01 CA N CB CH negativ STA chir_02 CH CA OH CM negativ # data_comp_ILG # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ILG N N NH1 0.0 ILG H H HNH1 0.0 ILG CA C CH1 0.0 ILG HA H HCH1 0.0 ILG CB C CH2 0.0 ILG HB1 H HCH2 0.0 ILG HB2 H HCH2 0.0 ILG CG C CH2 0.0 ILG HG1 H HCH2 0.0 ILG HG2 H HCH2 0.0 ILG CD C CH2 0.0 ILG HD1 H HCH2 0.0 ILG HD2 H HCH2 0.0 ILG OE1 O O 0.0 ILG C C C 0.0 ILG O O O 0.0 ILG OXT O O 0.0 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ILG N n/a CA START ILG H N . . ILG CA N C . ILG HA CA . . ILG CB CA CG . ILG HB1 CB . . ILG HB2 CB . . ILG CG CB CD . ILG HG1 CG . . ILG HG2 CG . . ILG CD CG OE1 . ILG HD1 CD . . ILG HD2 CD . . ILG OE1 CD . . ILG C CA . END ILG O C . . ILG OXT C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ILG N H coval 0.860 0.020 ILG N CA coval 1.458 0.019 ILG CA HA coval 0.980 0.020 ILG CA CB coval 1.530 0.020 ILG CB HB1 coval 0.970 0.020 ILG CB HB2 coval 0.970 0.020 ILG CB CG coval 1.520 0.030 ILG CG HG1 coval 0.970 0.020 ILG CG HG2 coval 0.970 0.020 ILG CG CD coval 1.520 0.030 ILG CD HD1 coval 0.970 0.020 ILG CD HD2 coval 0.970 0.020 ILG CD OE1 coval 1.250 0.030 ILG CA C coval 1.525 0.021 ILG C O coval 1.231 0.020 ILG C OXT coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ILG H N CA 114.000 3.000 ILG HA CA CB 109.000 3.000 ILG CB CA C 110.100 1.900 ILG HA CA C 109.000 3.000 ILG N CA HA 110.000 3.000 ILG N CA CB 110.500 1.700 ILG HB1 CB HB2 110.000 3.000 ILG HB2 CB CG 108.000 3.000 ILG HB1 CB CG 108.000 3.000 ILG CA CB HB1 109.000 3.000 ILG CA CB HB2 109.000 3.000 ILG CA CB CG 114.100 2.000 ILG HG1 CG HG2 110.000 3.000 ILG HG2 CG CD 108.000 3.000 ILG HG1 CG CD 108.000 3.000 ILG CB CG HG1 109.000 3.000 ILG CB CG HG2 109.000 3.000 ILG CB CG CD 111.300 2.300 ILG HD1 CD HD2 110.000 3.000 ILG HD2 CD OE1 108.000 3.000 ILG HD1 CD OE1 108.000 3.000 ILG CG CD HD1 109.000 3.000 ILG CG CD HD2 109.000 3.000 ILG CG CD OE1 120.000 2.300 ILG N CA C 111.200 2.800 ILG CA C O 120.800 1.700 ILG CA C OXT 120.800 1.700 ILG OXT C O 118.400 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ILG chi1 N CA CB CG 180.000 15.000 3 ILG chi2 CA CB CG CD 180.000 15.000 3 ILG chi3 CB CG CD OE1 180.000 15.000 3 ILG var_1 N CA C OXT 180.000 15.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign ILG chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ILG plan CA 0.020 ILG plan C 0.020 ILG plan O 0.020 ILG plan OXT 0.020 # data_comp_OCS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OCS N N NH1 0.0 OCS H H HNH1 0.0 OCS CA C CH1 0.0 OCS HA H HCH1 0.0 OCS CB C CH2 0.0 OCS HB1 H HCH2 0.0 OCS HB2 H HCH2 0.0 OCS SG S S 0.0 OCS OD1 O OS 0.0 OCS OD2 O OS 0.0 OCS OD3 O OS 0.0 OCS C C C 0.0 OCS O O O 0.0 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type OCS N n/a CA START OCS H N . . OCS CA N C . OCS HA CA . . OCS CB CA SG . OCS HB1 CB . . OCS HB2 CB . . OCS SG CB OD3 . OCS OD1 SG . . OCS OD2 SG . . OCS OD3 SG . . OCS C CA . END OCS O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd OCS N H coval 0.860 0.020 OCS N CA coval 1.458 0.019 OCS CA HA coval 0.980 0.020 OCS CA CB coval 1.530 0.020 OCS CB HB1 coval 0.970 0.020 OCS CB HB2 coval 0.970 0.020 OCS CB SG coval 1.808 0.023 OCS OD1 SG coval 1.420 0.023 OCS OD2 SG coval 1.420 0.023 OCS OD3 SG coval 1.420 0.023 OCS CA C coval 1.525 0.021 OCS C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd OCS H N CA 114.000 3.000 OCS HA CA CB 109.000 3.000 OCS CB CA C 110.100 1.900 OCS HA CA C 109.000 3.000 OCS N CA HA 110.000 3.000 OCS N CA CB 110.500 1.700 OCS HB1 CB HB2 110.000 3.000 OCS HB2 CB SG 108.000 3.000 OCS HB1 CB SG 108.000 3.000 OCS CA CB HB1 109.000 3.000 OCS CA CB HB2 109.000 3.000 OCS CA CB SG 114.400 2.300 OCS CB SG OD1 109.470 2.300 OCS CB SG OD2 109.470 2.300 OCS CB SG OD3 109.470 2.300 OCS OD1 SG OD2 109.470 2.300 OCS OD1 SG OD3 109.470 2.300 OCS OD2 SG OD3 109.470 2.300 OCS N CA C 111.200 2.800 OCS CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period OCS chi1 N CA CB SG 180.000 15.000 3 OCS chi2 CA CB SG OD3 180.000 15.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign OCS chir_01 CA N CB C negativ # data_comp_KCX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge KCX N N NH1 0.0 KCX H H HNH1 0.0 KCX CA C CH1 0.0 KCX HA H HCH1 0.0 KCX CB C CH2 0.0 KCX HB1 H HCH2 0.0 KCX HB2 H HCH2 0.0 KCX CG C CH2 0.0 KCX HG1 H HCH2 0.0 KCX HG2 H HCH2 0.0 KCX CD C CH2 0.0 KCX HD1 H HCH2 0.0 KCX HD2 H HCH2 0.0 KCX CE C CH2 0.0 KCX HE1 H HCH2 0.0 KCX HE2 H HCH2 0.0 KCX NZ N NH1 0.0 KCX HZ1 H HNH1 0.0 KCX CX C C 0.0 KCX OX1 O O 0.0 KCX OX2 O O 0.0 KCX C C C 0.0 KCX O O O 0.0 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type KCX N n/a CA START KCX H N . . KCX CA N C . KCX HA CA . . KCX CB CA CG . KCX HB1 CB . . KCX HB2 CB . . KCX CG CB CD . KCX HG1 CG . . KCX HG2 CG . . KCX CD CG CE . KCX HD1 CD . . KCX HD2 CD . . KCX CE CD NZ . KCX HE1 CE . . KCX HE2 CE . . KCX NZ CE CX . KCX HZ1 NZ . . KCX CX NZ OX2 . KCX OX1 CX . . KCX OX2 CX . . KCX C CA . END KCX O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd KCX N H coval 0.860 0.020 KCX N CA coval 1.458 0.019 KCX CA HA coval 0.980 0.020 KCX CA CB coval 1.530 0.020 KCX CB HB1 coval 0.970 0.020 KCX CB HB2 coval 0.970 0.020 KCX CB CG coval 1.520 0.030 KCX CG HG1 coval 0.970 0.020 KCX CG HG2 coval 0.970 0.020 KCX CG CD coval 1.520 0.030 KCX CD HD1 coval 0.970 0.020 KCX CD HD2 coval 0.970 0.020 KCX CD CE coval 1.520 0.030 KCX CE HE1 coval 0.970 0.020 KCX CE HE2 coval 0.970 0.020 KCX CE NZ coval 1.489 0.030 KCX NZ HZ1 coval 0.960 0.020 KCX NZ CX coval 1.330 0.020 KCX CX OX1 coval 1.240 0.020 KCX CX OX2 coval 1.240 0.020 KCX CA C coval 1.525 0.021 KCX C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd KCX H N CA 114.000 3.000 KCX HA CA CB 109.000 3.000 KCX CB CA C 110.100 1.900 KCX HA CA C 109.000 3.000 KCX N CA HA 110.000 3.000 KCX N CA CB 110.500 1.700 KCX HB1 CB HB2 110.000 3.000 KCX HB2 CB CG 108.000 3.000 KCX HB1 CB CG 108.000 3.000 KCX CA CB HB1 109.000 3.000 KCX CA CB HB2 109.000 3.000 KCX CA CB CG 114.100 2.000 KCX HG1 CG HG2 110.000 3.000 KCX HG2 CG CD 108.000 3.000 KCX HG1 CG CD 108.000 3.000 KCX CB CG HG1 109.000 3.000 KCX CB CG HG2 109.000 3.000 KCX CB CG CD 111.300 2.300 KCX HD1 CD HD2 110.000 3.000 KCX HD2 CD CE 108.000 3.000 KCX HD1 CD CE 108.000 3.000 KCX CG CD HD1 109.000 3.000 KCX CG CD HD2 109.000 3.000 KCX CG CD CE 111.300 2.300 KCX HE1 CE HE2 110.000 3.000 KCX HE2 CE NZ 108.000 3.000 KCX HE1 CE NZ 108.000 3.000 KCX CD CE HE1 109.000 3.000 KCX CD CE HE2 109.000 3.000 KCX CD CE NZ 111.900 3.200 KCX CE NZ CX 120.000 3.000 KCX NZ CX OX1 120.000 3.000 KCX NZ CX OX2 120.000 3.000 KCX OX1 CX OX2 120.000 3.000 KCX CE NZ HZ1 120.000 3.000 KCX CX NZ HZ1 120.000 3.000 KCX N CA C 111.200 2.800 KCX CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period KCX chi1 N CA CB CG 180.000 15.000 3 KCX chi2 CA CB CG CD 180.000 15.000 3 KCX chi3 CB CG CD CE 180.000 15.000 3 KCX chi4 CG CD CE NZ 180.000 15.000 3 KCX chi5 CD CE NZ CX 120.000 30.000 2 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign KCX chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd KCX plan CE 0.020 KCX plan NZ 0.020 KCX plan CX 0.020 KCX plan OX1 0.020 KCX plan OX2 0.020 KCX plan HZ1 0.020 # data_comp_SAH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SAH O O O 0.000 SAH C C C 0.000 SAH CA C CH1 0.000 SAH HA H HCH1 0.000 SAH N N NH1 0.000 SAH H H HNH1 0.000 SAH CB C CH2 0.000 SAH HB1 H HCH2 0.000 SAH HB2 H HCH2 0.000 SAH CG C CH2 0.000 SAH HG1 H HCH2 0.000 SAH HG2 H HCH2 0.000 SAH SD S S 0.000 SAH C5* C CH2 0.000 SAH H5*1 H HCH2 0.000 SAH H5*2 H HCH2 0.000 SAH C4* C CH1 0.000 SAH H4* H HCH1 0.000 SAH O4* O O2 0.000 SAH C1* C CH1 0.000 SAH H1* H HCH1 0.000 SAH C2* C CH1 0.000 SAH H2* H HCH1 0.000 SAH O2* O OH1 0.000 SAH HO2* H HOH1 0.000 SAH C3* C CH1 0.000 SAH H3* H HCH1 0.000 SAH O3* O OH1 0.000 SAH HO3* H HOH1 0.000 SAH N9 N NR5 0.000 SAH C8 C CR15 0.000 SAH H8 H HCR5 0.000 SAH N7 N NR15 0.000 SAH C5 C CR56 0.000 SAH C6 C CR6 0.000 SAH N6 N NH2 0.000 SAH HN62 H HNH2 0.000 SAH HN61 H HNH2 0.000 SAH C4 C CR56 0.000 SAH N3 N NR16 0.000 SAH C2 C CR16 0.000 SAH HH2 H HCR6 0.000 SAH N1 N NR16 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SAH N n/a CA START SAH H N . . SAH CA N C . SAH HA CA . . SAH CB CA CG . SAH HB1 CB . . SAH HB2 CB . . SAH CG CB SD . SAH HG1 CG . . SAH HG2 CG . . SAH SD CG C5* . SAH C5* SD C4* . SAH H5*1 C5* . . SAH H5*2 C5* . . SAH C4* C5* O4* . SAH H4* C4* . . SAH O4* C4* C1* . SAH C1* O4* N9 . SAH H1* C1* . . SAH C2* C1* C3* . SAH H2* C2* . . SAH O2* C2* HO2* . SAH HO2* O2* . . SAH C3* C2* O3* . SAH H3* C3* . . SAH O3* C3* HO3* . SAH HO3* O3* . . SAH N9 C1* C8 . SAH C8 N9 N7 . SAH H8 C8 . . SAH N7 C8 C5 . SAH C5 N7 C4 . SAH C6 C5 N6 . SAH N6 C6 HN61 . SAH HN62 N6 . . SAH HN61 N6 . . SAH C4 C5 N3 . SAH N3 C4 C2 . SAH C2 N3 N1 . SAH HH2 C2 . . SAH N1 C2 . . SAH C CA . END SAH O C . . SAH C4* C3* . ADD SAH N9 C4 . ADD SAH C6 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SAH C O coval 1.231 0.020 SAH CA C coval 1.525 0.020 SAH HA CA coval 0.980 0.020 SAH N CA coval 1.458 0.020 SAH H N coval 0.860 0.020 SAH CB CA coval 1.524 0.020 SAH HB1 CB coval 1.090 0.020 SAH HB2 CB coval 1.090 0.020 SAH CG CB coval 1.524 0.020 SAH HG1 CG coval 1.090 0.020 SAH HG2 CG coval 1.090 0.020 SAH SD CG coval 1.810 0.020 SAH C5* SD coval 1.810 0.020 SAH H5*1 C5* coval 1.090 0.020 SAH H5*2 C5* coval 1.090 0.020 SAH C4* C5* coval 1.524 0.020 SAH C4* C3* coval 1.524 0.020 SAH H4* C4* coval 1.090 0.020 SAH O4* C4* coval 1.410 0.020 SAH C1* O4* coval 1.410 0.020 SAH H1* C1* coval 1.090 0.020 SAH C2* C1* coval 1.524 0.020 SAH H2* C2* coval 1.090 0.020 SAH O2* C2* coval 1.410 0.020 SAH HO2* O2* coval 0.980 0.020 SAH C3* C2* coval 1.524 0.020 SAH H3* C3* coval 1.090 0.020 SAH O3* C3* coval 1.410 0.020 SAH HO3* O3* coval 0.980 0.020 SAH N9 C1* coval 1.475 0.020 SAH N9 C4 coval 1.375 0.020 SAH C8 N9 coval 1.370 0.020 SAH H8 C8 coval 1.090 0.020 SAH N7 C8 coval 1.350 0.020 SAH C5 N7 coval 1.350 0.020 SAH C6 C5 coval 1.390 0.020 SAH C6 N1 coval 1.380 0.020 SAH N6 C6 coval 1.330 0.020 SAH HN62 N6 coval 1.015 0.020 SAH HN61 N6 coval 1.015 0.020 SAH C4 C5 coval 1.390 0.020 SAH N3 C4 coval 1.355 0.020 SAH C2 N3 coval 1.380 0.020 SAH HH2 C2 coval 1.090 0.020 SAH N1 C2 coval 1.380 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SAH O C CA 120.800 3.000 SAH C CA HA 108.810 3.000 SAH C CA N 111.200 3.000 SAH C CA CB 110.100 3.000 SAH HA CA N 110.000 3.000 SAH HA CA CB 109.000 3.000 SAH N CA CB 110.500 3.000 SAH CA N H 114.000 3.000 SAH CA CB HB1 109.000 3.000 SAH CA CB HB2 109.000 3.000 SAH CA CB CG 114.100 3.000 SAH HB1 CB HB2 107.900 3.000 SAH HB1 CB CG 109.470 3.000 SAH HB2 CB CG 109.470 3.000 SAH CB CG HG1 109.470 3.000 SAH CB CG HG2 109.470 3.000 SAH CB CG SD 112.500 3.000 SAH HG1 CG HG2 107.900 3.000 SAH HG1 CG SD 109.470 3.000 SAH HG2 CG SD 109.470 3.000 SAH CG SD C5* 90.000 3.000 SAH SD C5* H5*1 109.470 3.000 SAH SD C5* H5*2 109.470 3.000 SAH SD C5* C4* 112.500 3.000 SAH H5*1 C5* H5*2 107.900 3.000 SAH H5*1 C5* C4* 109.470 3.000 SAH H5*2 C5* C4* 109.470 3.000 SAH C5* C4* H4* 108.340 3.000 SAH C5* C4* O4* 109.470 3.000 SAH C5* C4* C3* 111.000 3.000 SAH H4* C4* O4* 109.470 3.000 SAH H4* C4* C3* 108.340 3.000 SAH O4* C4* C3* 109.470 3.000 SAH C4* O4* C1* 111.800 3.000 SAH O4* C1* H1* 109.470 3.000 SAH O4* C1* C2* 109.470 3.000 SAH O4* C1* N9 109.470 3.000 SAH H1* C1* C2* 108.340 3.000 SAH H1* C1* N9 109.470 3.000 SAH C2* C1* N9 109.470 3.000 SAH C1* C2* H2* 108.340 3.000 SAH C1* C2* O2* 109.470 3.000 SAH C1* C2* C3* 111.000 3.000 SAH H2* C2* O2* 109.470 3.000 SAH H2* C2* C3* 108.340 3.000 SAH O2* C2* C3* 109.470 3.000 SAH C2* O2* HO2* 109.470 3.000 SAH C2* C3* H3* 108.340 3.000 SAH C2* C3* O3* 109.470 3.000 SAH C2* C3* C4* 111.000 3.000 SAH H3* C3* O3* 109.470 3.000 SAH H3* C3* C4* 108.340 3.000 SAH O3* C3* C4* 109.470 3.000 SAH C3* O3* HO3* 109.470 3.000 SAH C1* N9 C8 126.000 3.000 SAH C1* N9 C4 126.000 3.000 SAH C8 N9 C4 108.000 3.000 SAH N9 C8 H8 126.000 3.000 SAH N9 C8 N7 108.000 3.000 SAH H8 C8 N7 126.000 3.000 SAH C8 N7 C5 108.000 3.000 SAH N7 C5 C6 132.000 3.000 SAH N7 C5 C4 108.000 3.000 SAH C6 C5 C4 120.000 3.000 SAH C5 C6 N6 120.000 3.000 SAH C5 C6 N1 120.000 3.000 SAH N6 C6 N1 120.000 3.000 SAH C6 N6 HN62 120.000 3.000 SAH C6 N6 HN61 120.000 3.000 SAH HN62 N6 HN61 120.000 3.000 SAH C5 C4 N3 120.000 3.000 SAH C5 C4 N9 108.000 3.000 SAH N3 C4 N9 132.000 3.000 SAH C4 N3 C2 120.000 3.000 SAH N3 C2 HH2 120.000 3.000 SAH N3 C2 N1 120.000 3.000 SAH HH2 C2 N1 120.000 3.000 SAH C2 N1 C6 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period SAH var_1 N CA CB CG 60.000 20.000 1 SAH var_2 CA CB CG SD 173.830 20.000 3 SAH var_3 CB CG SD C5* 122.767 20.000 3 SAH var_4 CG SD C5* C4* -112.925 20.000 3 SAH var_5 SD C5* C4* O4* 174.859 20.000 3 SAH var_6 SD C5* C4* C3* -67.018 20.000 3 SAH var_7 C5* C4* O4* C1* 151.405 20.000 1 SAH var_8 C4* O4* C1* N9 -160.006 20.000 1 SAH var_9 O4* C1* C2* C3* 20.782 20.000 3 SAH var_10 C1* C2* O2* HO2* 0.000 20.000 1 SAH var_11 C1* C2* C3* O3* 115.737 20.000 3 SAH var_12 C1* C2* C3* C4* -3.228 20.000 3 SAH var_13 C2* C3* O3* HO3* 0.000 20.000 1 SAH var_14 O4* C1* N9 C8 80.393 20.000 1 SAH var_15 O4* C1* N9 C4 -102.441 20.000 1 SAH CONST_1 C1* N9 C8 N7 180.000 0.000 0 SAH CONST_2 N9 C8 N7 C5 0.000 0.000 0 SAH CONST_3 C8 N7 C5 C4 0.000 0.000 0 SAH CONST_4 N7 C5 C6 N6 0.000 0.000 0 SAH CONST_5 N7 C5 C6 N1 180.000 0.000 0 SAH var_16 C5 C6 N6 HN61 0.000 20.000 1 SAH CONST_6 N7 C5 C4 N3 180.000 0.000 0 SAH CONST_7 N7 C5 C4 N9 0.000 0.000 0 SAH CONST_8 C5 C4 N3 C2 0.000 0.000 0 SAH CONST_9 C4 N3 C2 N1 0.000 0.000 0 SAH CONST_10 N3 C2 N1 C6 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign SAH chir_01 CA N CB C negativ SAH chir_02 C4* C5* O4* C3* negativ SAH chir_03 C3* C4* O3* C2* negativ SAH chir_04 C2* C3* O2* C1* negativ SAH chir_05 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd SAH plan-1 N9 0.020 SAH plan-1 C1* 0.020 SAH plan-1 C8 0.020 SAH plan-1 C4 0.020 SAH plan-1 N7 0.020 SAH plan-1 C5 0.020 SAH plan-1 C6 0.020 SAH plan-1 N1 0.020 SAH plan-1 C2 0.020 SAH plan-1 N3 0.020 SAH plan-1 N6 0.020 # data_comp_SAM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SAM O O O 0.000 SAM C C C 0.000 SAM CA C CH1 0.000 SAM HA H HCH1 0.000 SAM N N NH1 0.000 SAM H H HNH1 0.000 SAM CB C CH2 0.000 SAM HB1 H HCH2 0.000 SAM HB2 H HCH2 0.000 SAM CG C CH2 0.000 SAM HG1 H HCH2 0.000 SAM HG2 H HCH2 0.000 SAM SD S S 0.000 SAM CE C CH3 0.000 SAM HE1 H HCH3 0.000 SAM HE2 H HCH3 0.000 SAM HE3 H HCH3 0.000 SAM C5* C CH2 0.000 SAM H5*1 H HCH2 0.000 SAM H5*2 H HCH2 0.000 SAM C4* C CH1 0.000 SAM H4* H HCH1 0.000 SAM O4* O O2 0.000 SAM C1* C CH1 0.000 SAM H1* H HCH1 0.000 SAM C2* C CH1 0.000 SAM H2* H HCH1 0.000 SAM O2* O OH1 0.000 SAM HO2* H HOH1 0.000 SAM C3* C CH1 0.000 SAM H3* H HCH1 0.000 SAM O3* O OH1 0.000 SAM HO3* H HOH1 0.000 SAM N9 N NR5 0.000 SAM C8 C CR15 0.000 SAM H8 H HCR5 0.000 SAM N7 N NR15 0.000 SAM C5 C CR56 0.000 SAM C6 C CR6 0.000 SAM N6 N NH2 0.000 SAM HN62 H HNH2 0.000 SAM HN61 H HNH2 0.000 SAM C4 C CR56 0.000 SAM N3 N NR16 0.000 SAM C2 C CR16 0.000 SAM HH2 H HCR6 0.000 SAM N1 N NR16 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SAM N n/a CA START SAM H N . . SAM CA N C . SAM HA CA . . SAM CB CA CG . SAM HB1 CB . . SAM HB2 CB . . SAM CG CB SD . SAM HG1 CG . . SAM HG2 CG . . SAM SD CG C5* . SAM CE SD HE3 . SAM HE1 CE . . SAM HE2 CE . . SAM HE3 CE . . SAM C5* SD C4* . SAM H5*1 C5* . . SAM H5*2 C5* . . SAM C4* C5* O4* . SAM H4* C4* . . SAM O4* C4* C1* . SAM C1* O4* N9 . SAM H1* C1* . . SAM C2* C1* C3* . SAM H2* C2* . . SAM O2* C2* HO2* . SAM HO2* O2* . . SAM C3* C2* O3* . SAM H3* C3* . . SAM O3* C3* HO3* . SAM HO3* O3* . . SAM N9 C1* C8 . SAM C8 N9 N7 . SAM H8 C8 . . SAM N7 C8 C5 . SAM C5 N7 C4 . SAM C6 C5 N6 . SAM N6 C6 HN61 . SAM HN62 N6 . . SAM HN61 N6 . . SAM C4 C5 N3 . SAM N3 C4 C2 . SAM C2 N3 N1 . SAM HH2 C2 . . SAM N1 C2 . . SAM C CA . END SAM O C . . SAM C4* C3* . ADD SAM N9 C4 . ADD SAM C6 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SAM C O coval 1.231 0.020 SAM CA C coval 1.525 0.020 SAM HA CA coval 0.980 0.020 SAM N CA coval 1.458 0.020 SAM H N coval 0.860 0.020 SAM CB CA coval 1.524 0.020 SAM HB1 CB coval 1.090 0.020 SAM HB2 CB coval 1.090 0.020 SAM CG CB coval 1.524 0.020 SAM HG1 CG coval 1.090 0.020 SAM HG2 CG coval 1.090 0.020 SAM SD CG coval 1.810 0.020 SAM SD CE coval 1.810 0.020 SAM HE1 CE coval 1.090 0.020 SAM HE2 CE coval 1.090 0.020 SAM HE3 CE coval 1.090 0.020 SAM C5* SD coval 1.810 0.020 SAM H5*1 C5* coval 1.090 0.020 SAM H5*2 C5* coval 1.090 0.020 SAM C4* C5* coval 1.524 0.020 SAM C4* C3* coval 1.524 0.020 SAM H4* C4* coval 1.090 0.020 SAM O4* C4* coval 1.410 0.020 SAM C1* O4* coval 1.410 0.020 SAM H1* C1* coval 1.090 0.020 SAM C2* C1* coval 1.524 0.020 SAM H2* C2* coval 1.090 0.020 SAM O2* C2* coval 1.410 0.020 SAM HO2* O2* coval 0.980 0.020 SAM C3* C2* coval 1.524 0.020 SAM H3* C3* coval 1.090 0.020 SAM O3* C3* coval 1.410 0.020 SAM HO3* O3* coval 0.980 0.020 SAM N9 C1* coval 1.475 0.020 SAM N9 C4 coval 1.375 0.020 SAM C8 N9 coval 1.370 0.020 SAM H8 C8 coval 1.090 0.020 SAM N7 C8 coval 1.350 0.020 SAM C5 N7 coval 1.350 0.020 SAM C6 C5 coval 1.390 0.020 SAM C6 N1 coval 1.380 0.020 SAM N6 C6 coval 1.330 0.020 SAM HN62 N6 coval 1.015 0.020 SAM HN61 N6 coval 1.015 0.020 SAM C4 C5 coval 1.390 0.020 SAM N3 C4 coval 1.355 0.020 SAM C2 N3 coval 1.380 0.020 SAM HH2 C2 coval 1.090 0.020 SAM N1 C2 coval 1.380 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SAM O C CA 120.800 3.000 SAM C CA HA 108.810 3.000 SAM C CA N 111.200 3.000 SAM C CA CB 110.100 3.000 SAM HA CA N 110.000 3.000 SAM HA CA CB 109.000 3.000 SAM N CA CB 110.500 3.000 SAM CA N H 114.000 3.000 SAM CA CB HB1 109.000 3.000 SAM CA CB HB2 109.000 3.000 SAM CA CB CG 114.100 3.000 SAM HB1 CB HB2 107.900 3.000 SAM HB1 CB CG 109.470 3.000 SAM HB2 CB CG 109.470 3.000 SAM CB CG HG1 109.470 3.000 SAM CB CG HG2 109.470 3.000 SAM CB CG SD 112.500 3.000 SAM HG1 CG HG2 107.900 3.000 SAM HG1 CG SD 109.470 3.000 SAM HG2 CG SD 109.470 3.000 SAM CG SD CE 101.000 3.000 SAM C5* SD CE 101.000 3.000 SAM SD CE HE1 109.470 3.000 SAM SD CE HE2 109.470 3.000 SAM SD CE HE3 109.470 3.000 SAM HE1 CE HE2 109.470 3.000 SAM HE1 CE HE3 109.470 3.000 SAM HE2 CE HE3 109.470 3.000 SAM CG SD C5* 101.000 3.000 SAM SD C5* H5*1 109.470 3.000 SAM SD C5* H5*2 109.470 3.000 SAM SD C5* C4* 112.500 3.000 SAM H5*1 C5* H5*2 107.900 3.000 SAM H5*1 C5* C4* 109.470 3.000 SAM H5*2 C5* C4* 109.470 3.000 SAM C5* C4* H4* 108.340 3.000 SAM C5* C4* O4* 109.470 3.000 SAM C5* C4* C3* 111.000 3.000 SAM H4* C4* O4* 109.470 3.000 SAM H4* C4* C3* 108.340 3.000 SAM O4* C4* C3* 109.470 3.000 SAM C4* O4* C1* 111.800 3.000 SAM O4* C1* H1* 109.470 3.000 SAM O4* C1* C2* 109.470 3.000 SAM O4* C1* N9 109.470 3.000 SAM H1* C1* C2* 108.340 3.000 SAM H1* C1* N9 109.470 3.000 SAM C2* C1* N9 109.470 3.000 SAM C1* C2* H2* 108.340 3.000 SAM C1* C2* O2* 109.470 3.000 SAM C1* C2* C3* 111.000 3.000 SAM H2* C2* O2* 109.470 3.000 SAM H2* C2* C3* 108.340 3.000 SAM O2* C2* C3* 109.470 3.000 SAM C2* O2* HO2* 109.470 3.000 SAM C2* C3* H3* 108.340 3.000 SAM C2* C3* O3* 109.470 3.000 SAM C2* C3* C4* 111.000 3.000 SAM H3* C3* O3* 109.470 3.000 SAM H3* C3* C4* 108.340 3.000 SAM O3* C3* C4* 109.470 3.000 SAM C3* O3* HO3* 109.470 3.000 SAM C1* N9 C8 126.000 3.000 SAM C1* N9 C4 126.000 3.000 SAM C8 N9 C4 108.000 3.000 SAM N9 C8 H8 126.000 3.000 SAM N9 C8 N7 108.000 3.000 SAM H8 C8 N7 126.000 3.000 SAM C8 N7 C5 108.000 3.000 SAM N7 C5 C6 132.000 3.000 SAM N7 C5 C4 108.000 3.000 SAM C6 C5 C4 120.000 3.000 SAM C5 C6 N6 120.000 3.000 SAM C5 C6 N1 120.000 3.000 SAM N6 C6 N1 120.000 3.000 SAM C6 N6 HN62 120.000 3.000 SAM C6 N6 HN61 120.000 3.000 SAM HN62 N6 HN61 120.000 3.000 SAM C5 C4 N3 120.000 3.000 SAM C5 C4 N9 108.000 3.000 SAM N3 C4 N9 132.000 3.000 SAM C4 N3 C2 120.000 3.000 SAM N3 C2 HH2 120.000 3.000 SAM N3 C2 N1 120.000 3.000 SAM HH2 C2 N1 120.000 3.000 SAM C2 N1 C6 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period SAM var_1 N CA CB CG 60.000 20.000 1 SAM var_2 CA CB CG SD 173.830 20.000 3 SAM var_3 CB CG SD C5* 122.767 20.000 3 SAM var_4 CG SD C5* C4* -112.925 20.000 3 SAM var_5 SD C5* C4* O4* 174.859 20.000 3 SAM var_6 SD C5* C4* C3* -67.018 20.000 3 SAM var_7 C5* C4* O4* C1* 151.405 20.000 1 SAM var_8 C4* O4* C1* N9 -160.006 20.000 1 SAM var_9 O4* C1* C2* C3* 20.782 20.000 3 SAM var_10 C1* C2* O2* HO2* 0.000 20.000 1 SAM var_11 C1* C2* C3* O3* 115.737 20.000 3 SAM var_12 C1* C2* C3* C4* -3.228 20.000 3 SAM var_13 C2* C3* O3* HO3* 0.000 20.000 1 SAM var_14 O4* C1* N9 C8 80.393 20.000 1 SAM var_15 O4* C1* N9 C4 -102.441 20.000 1 SAM CONST_1 C1* N9 C8 N7 180.000 0.000 0 SAM CONST_2 N9 C8 N7 C5 0.000 0.000 0 SAM CONST_3 C8 N7 C5 C4 0.000 0.000 0 SAM CONST_4 N7 C5 C6 N6 0.000 0.000 0 SAM CONST_5 N7 C5 C6 N1 180.000 0.000 0 SAM var_16 C5 C6 N6 HN61 0.000 20.000 1 SAM var_17 CG SD CE HE3 0.000 20.000 1 SAM CONST_6 N7 C5 C4 N3 180.000 0.000 0 SAM CONST_7 N7 C5 C4 N9 0.000 0.000 0 SAM CONST_8 C5 C4 N3 C2 0.000 0.000 0 SAM CONST_9 C4 N3 C2 N1 0.000 0.000 0 SAM CONST_10 N3 C2 N1 C6 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign SAM chir_01 CA N CB C negativ SAM chir_02 C4* C5* O4* C3* negativ SAM chir_03 C3* C4* O3* C2* negativ SAM chir_04 C2* C3* O2* C1* negativ SAM chir_05 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd SAM plan-1 N9 0.020 SAM plan-1 C1* 0.020 SAM plan-1 C8 0.020 SAM plan-1 C4 0.020 SAM plan-1 N7 0.020 SAM plan-1 C5 0.020 SAM plan-1 C6 0.020 SAM plan-1 N1 0.020 SAM plan-1 C2 0.020 SAM plan-1 N3 0.020 SAM plan-1 N6 0.020 # data_comp_SEP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SEP N N NH1 0.0 SEP H H HNH1 0.0 SEP CA C CH1 0.0 SEP HA H HCH1 0.0 SEP CB C CH2 0.0 SEP HB1 H HCH2 0.0 SEP HB2 H HCH2 0.0 SEP OG O OH1 0.0 SEP P P P 0.0 SEP O1P O OP 0.0 SEP O2P O OP 0.0 SEP O3P O OP 0.0 SEP C C C 0.0 SEP O O O 0.0 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SEP N n/a CA START SEP H N . . SEP CA N C . SEP HA CA . . SEP CB CA OG . SEP HB1 CB . . SEP HB2 CB . . SEP OG CB P . SEP P OG O3P . SEP O1P P . . SEP O2P P . . SEP O3P P . . SEP C CA . END SEP O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SEP N H coval 0.860 0.020 SEP N CA coval 1.458 0.019 SEP CA HA coval 0.980 0.020 SEP CA CB coval 1.530 0.020 SEP CB HB1 coval 0.970 0.020 SEP CB HB2 coval 0.970 0.020 SEP CB OG coval 1.417 0.020 SEP OG P coval 1.610 0.020 SEP O1P P coval 1.610 0.020 SEP O2P P coval 1.610 0.020 SEP O3P P coval 1.610 0.020 SEP CA C coval 1.525 0.021 SEP C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SEP H N CA 114.000 3.000 SEP HA CA CB 109.000 3.000 SEP CB CA C 110.100 1.900 SEP HA CA C 109.000 3.000 SEP N CA HA 110.000 3.000 SEP N CA CB 110.500 1.700 SEP HB1 CB HB2 110.000 3.000 SEP HB2 CB OG 109.000 3.000 SEP HB1 CB OG 109.000 3.000 SEP CA CB HB1 109.000 3.000 SEP CA CB HB2 109.000 3.000 SEP CA CB OG 111.100 2.000 SEP CB OG P 110.000 3.000 SEP OG P O1P 109.000 3.000 SEP OG P O2P 109.000 3.000 SEP OG P O3P 109.000 3.000 SEP O1P P O2P 109.000 3.000 SEP O1P P O3P 109.000 3.000 SEP O2P P O3P 109.000 3.000 SEP N CA C 111.200 2.800 SEP CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period SEP chi1 N CA CB OG 180.000 15.000 3 SEP chi2 CA CB OG P 180.000 30.000 2 SEP chi3 CB OG P O3P 180.000 30.000 3 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign SEP chir_01 CA N CB C negativ # data_comp_LLP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge LLP N N NH1 -0.204 LLP H H HNH1 0.204 LLP CA C CH1 0.058 LLP HA H HCH1 0.046 LLP CB C CH2 -0.076 LLP HB1 H HCH2 0.038 LLP HB2 H HCH2 0.038 LLP CG C CH2 -0.076 LLP HG1 H HCH2 0.038 LLP HG2 H HCH2 0.038 LLP CD C CH2 -0.076 LLP HD1 H HCH2 0.038 LLP HD2 H HCH2 0.038 LLP CE C CH2 -0.013 LLP HE1 H HCH2 0.098 LLP HE2 H HCH2 0.098 LLP NZ N NT3 -0.506 LLP HZ1 H HNT3 0.441 LLP HZ2 H HNT3 0.441 LLP C4A C C 0.000 LLP C4 C CR6 0.000 LLP C3 C CR6 0.000 LLP O3 O O 0.000 LLP C2 C CR6 0.000 LLP C2A C C 0.000 LLP N1 N NR16 0.000 LLP HN1 H HNR6 0.000 LLP C5 C CR6 0.000 LLP C6 C CR16 0.000 LLP H6 H HCR6 0.000 LLP C5A C C 0.000 LLP O4P O O2 0.000 LLP P P P 0.000 LLP O1P O OP 0.000 LLP O2P O OP 0.000 LLP O3P O OP 0.000 LLP C C C 0.318 LLP O O O -0.422 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type LLP N n/a CA START LLP H N . . LLP CA N C . LLP HA CA . . LLP CB CA CG . LLP HB1 CB . . LLP HB2 CB . . LLP CG CB CD . LLP HG1 CG . . LLP HG2 CG . . LLP CD CG CE . LLP HD1 CD . . LLP HD2 CD . . LLP CE CD NZ . LLP HE1 CE . . LLP HE2 CE . . LLP NZ CE C4A . LLP HZ1 NZ . . LLP HZ2 NZ . . LLP C4A NZ C4 . LLP C4 C4A C5 . LLP C3 C4 C2 . LLP O3 C3 . . LLP C2 C3 N1 . LLP C2A C2 . . LLP N1 C2 HN1 . LLP HN1 N1 . . LLP C5 C4 C5A . LLP C6 C5 H6 . LLP H6 C6 . . LLP C5A C5 O4P . LLP O4P C5A P . LLP P O4P O3P . LLP O1P P . . LLP O2P P . . LLP O3P P . . LLP C CA . END LLP O C . . LLP N1 C6 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd LLP N H coval 0.860 0.020 LLP N CA coval 1.458 0.019 LLP CA HA coval 0.980 0.020 LLP CA CB coval 1.530 0.020 LLP CB HB1 coval 0.970 0.020 LLP CB HB2 coval 0.970 0.020 LLP CB CG coval 1.520 0.030 LLP CG HG1 coval 0.970 0.020 LLP CG HG2 coval 0.970 0.020 LLP CG CD coval 1.520 0.030 LLP CD HD1 coval 0.970 0.020 LLP CD HD2 coval 0.970 0.020 LLP CD CE coval 1.520 0.030 LLP CE HE1 coval 0.970 0.020 LLP CE HE2 coval 0.970 0.020 LLP CE NZ coval 1.489 0.030 LLP NZ HZ1 coval 0.960 0.020 LLP NZ HZ2 coval 0.960 0.020 LLP C4A NZ coval 1.330 0.020 LLP C4 C4A coval 1.500 0.020 LLP C3 C4 coval 1.390 0.020 LLP O3 C3 coval 1.230 0.020 LLP C2 C3 coval 1.390 0.020 LLP C2A C2 coval 1.500 0.020 LLP N1 C2 coval 1.380 0.020 LLP N1 C6 coval 1.380 0.020 LLP HN1 N1 coval 1.040 0.020 LLP C5 C4 coval 1.390 0.020 LLP C6 C5 coval 1.390 0.020 LLP H6 C6 coval 1.090 0.020 LLP C5A C5 coval 1.500 0.020 LLP O4P C5A coval 1.450 0.020 LLP P O4P coval 1.610 0.020 LLP O1P P coval 1.480 0.020 LLP O2P P coval 1.480 0.020 LLP O3P P coval 1.480 0.020 LLP CA C coval 1.525 0.021 LLP C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd LLP H N CA 114.000 3.000 LLP HA CA CB 109.000 3.000 LLP CB CA C 110.100 1.900 LLP HA CA C 109.000 3.000 LLP N CA HA 110.000 3.000 LLP N CA CB 110.500 1.700 LLP HB1 CB HB2 110.000 3.000 LLP HB2 CB CG 108.000 3.000 LLP HB1 CB CG 108.000 3.000 LLP CA CB HB1 109.000 3.000 LLP CA CB HB2 109.000 3.000 LLP CA CB CG 114.100 2.000 LLP HG1 CG HG2 110.000 3.000 LLP HG2 CG CD 108.000 3.000 LLP HG1 CG CD 108.000 3.000 LLP CB CG HG1 109.000 3.000 LLP CB CG HG2 109.000 3.000 LLP CB CG CD 111.300 2.300 LLP HD1 CD HD2 110.000 3.000 LLP HD2 CD CE 108.000 3.000 LLP HD1 CD CE 108.000 3.000 LLP CG CD HD1 109.000 3.000 LLP CG CD HD2 109.000 3.000 LLP CG CD CE 111.300 2.300 LLP HE1 CE HE2 110.000 3.000 LLP HE2 CE NZ 108.000 3.000 LLP HE1 CE NZ 108.000 3.000 LLP CD CE HE1 109.000 3.000 LLP CD CE HE2 109.000 3.000 LLP CD CE NZ 111.900 3.200 LLP HZ1 NZ HZ2 109.000 3.000 LLP HZ2 NZ C4A 109.000 3.000 LLP HZ1 NZ C4A 109.000 3.000 LLP CE NZ HZ1 110.000 3.000 LLP CE NZ HZ2 110.000 3.000 LLP CE NZ C4A 109.500 3.000 LLP NZ C4A C4 109.500 3.000 LLP C4A C4 C3 120.000 3.000 LLP C4A C4 C5 120.000 3.000 LLP C3 C4 C5 120.000 3.000 LLP C4 C3 O3 120.000 3.000 LLP C4 C3 C2 120.000 3.000 LLP O3 C3 C2 120.000 3.000 LLP C3 C2 C2A 120.000 3.000 LLP C3 C2 N1 120.000 3.000 LLP C2A C2 N1 120.000 3.000 LLP C2 N1 HN1 120.000 3.000 LLP C2 N1 C6 120.000 3.000 LLP HN1 N1 C6 120.000 3.000 LLP C4 C5 C6 120.000 3.000 LLP C4 C5 C5A 120.000 3.000 LLP C6 C5 C5A 120.000 3.000 LLP C5 C6 H6 120.000 3.000 LLP C5 C6 N1 120.000 3.000 LLP H6 C6 N1 120.000 3.000 LLP C5 C5A O4P 120.000 3.000 LLP C5A O4P P 120.000 3.000 LLP O4P P O1P 108.200 3.000 LLP O4P P O2P 108.200 3.000 LLP O4P P O3P 108.200 3.000 LLP O1P P O2P 119.900 3.000 LLP O1P P O3P 119.900 3.000 LLP O2P P O3P 119.900 3.000 LLP N CA C 111.200 2.800 LLP CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period LLP chi1 N CA CB CG 180.000 15.000 3 LLP chi2 CA CB CG CD 180.000 15.000 3 LLP chi3 CB CG CD CE 180.000 15.000 3 LLP chi4 CG CD CE NZ 180.000 15.000 3 LLP var_1 CD CE NZ C4A 180.000 0.000 3 LLP var_2 CE NZ C4A C4 180.000 0.000 3 LLP var_3 NZ C4A C4 C5 -155.720 20.000 1 LLP CONST_1 C4A C4 C3 C2 180.000 0.000 0 LLP CONST_2 C4 C3 C2 N1 0.000 0.000 0 LLP CONST_3 C3 C2 N1 C6 0.000 0.000 0 LLP CONST_4 C4A C4 C5 C5A 0.000 0.000 0 LLP CONST_5 C4 C5 C6 N1 0.000 0.000 0 LLP var_6 C4 C5 C5A O4P 56.277 20.000 1 LLP var_7 C5 C5A O4P P -148.800 20.000 1 LLP var_8 C5A O4P P O3P -50.770 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign LLP chir_01 CA N CB C negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd LLP plan-1 C2 0.020 LLP plan-1 N1 0.020 LLP plan-1 C2A 0.020 LLP plan-1 C3 0.020 LLP plan-1 C4 0.020 LLP plan-1 C5 0.020 LLP plan-1 C6 0.020 LLP plan-1 C4A 0.020 LLP plan-1 O3 0.020 LLP plan-1 C5A 0.020 # data_comp_5HP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 5HP N N N 0.000 5HP CA C CH1 0.000 5HP HA H HCH1 0.000 5HP CB C CH2 0.000 5HP HB1 H HCH2 0.000 5HP HB2 H HCH2 0.000 5HP CG C CH2 0.000 5HP HG1 H HCH2 0.000 5HP HG2 H HCH2 0.000 5HP CD C CH1 0.000 5HP HD H HCH1 0.000 5HP OD O O 0.000 5HP C C C 0.000 5HP O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type 5HP N n/a CA START 5HP CA N C . 5HP HA CA . . 5HP CB CA CG . 5HP HB1 CB . . 5HP HB2 CB . . 5HP CG CB CD . 5HP HG1 CG . . 5HP HG2 CG . . 5HP CD CG OD . 5HP HD CD . . 5HP OD CD . . 5HP C CA . END 5HP O C . . 5HP N CD . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd 5HP CA N coval 1.450 0.020 5HP CB CA coval 1.524 0.020 5HP CG CB coval 1.524 0.020 5HP OD CD coval 1.410 0.020 5HP CD CG coval 1.524 0.020 5HP C CA coval 1.530 0.020 5HP O C coval 1.230 0.020 5HP HA CA coval 1.090 0.020 5HP HB1 CB coval 1.090 0.020 5HP HB2 CB coval 1.090 0.020 5HP HG1 CG coval 1.090 0.020 5HP HG2 CG coval 1.090 0.020 5HP HD CD coval 1.090 0.020 5HP N CD coval 1.470 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 5HP CA N CD 112.000 3.000 5HP N CA HA 109.470 3.000 5HP N CA CB 105.000 3.000 5HP N CA C 111.600 3.000 5HP HA CA CB 108.340 3.000 5HP CB CA C 109.470 3.000 5HP CA CB HB1 109.470 3.000 5HP CA CB HB2 109.470 3.000 5HP CA CB CG 111.000 3.000 5HP HB1 CB HB2 107.900 3.000 5HP HB2 CB CG 109.470 3.000 5HP CB CG HG1 108.340 3.000 5HP CB CG HG2 108.340 3.000 5HP CB CG CD 109.470 3.000 5HP HG1 CG CD 108.340 3.000 5HP HG2 CG CD 108.340 3.000 5HP HG1 CG HG2 108.340 3.000 5HP CG CD OD 109.470 3.000 5HP CG CD HD 109.470 3.000 5HP OD CD HD 109.470 3.000 5HP CG CD N 104.000 3.000 5HP OD CD N 109.470 3.000 5HP HD CD N 109.470 3.000 5HP CA C O 120.500 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period 5HP var_3 N CA CB CG 30.000 20.000 1 5HP var_4 CA CB CG CD -30.000 20.000 1 5HP var_5 CB CG CD N 20.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 5HP chir_01 CA N CB C negativ # data_comp_CSO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CSO N N NH1 0.0 CSO H H HNH1 0.0 CSO CA C CH1 0.0 CSO HA H HCH1 0.0 CSO CB C CH2 0.0 CSO HB1 H HCH2 0.0 CSO HB2 H HCH2 0.0 CSO SG S S 0.0 CSO OD O OH1 0.0 CSO HD H HOH1 0.0 CSO C C C 0.0 CSO O O O 0.0 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CSO N n/a CA START CSO H N . . CSO CA N C . CSO HA CA . . CSO CB CA SG . CSO HB1 CB . . CSO HB2 CB . . CSO SG CB OD . CSO OD SG HD . CSO HD OD . . CSO C CA . END CSO O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CSO N H coval 0.860 0.020 CSO N CA coval 1.458 0.019 CSO CA HA coval 0.980 0.020 CSO CA CB coval 1.530 0.020 CSO CB HB1 coval 0.970 0.020 CSO CB HB2 coval 0.970 0.020 CSO CB SG coval 1.808 0.023 CSO SG OD coval 1.780 0.023 CSO OD HD coval 0.970 0.020 CSO CA C coval 1.525 0.021 CSO C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CSO H N CA 114.000 3.000 CSO HA CA CB 109.000 3.000 CSO CB CA C 110.100 1.900 CSO HA CA C 109.000 3.000 CSO N CA HA 110.000 3.000 CSO N CA CB 110.500 1.700 CSO HB1 CB HB2 110.000 3.000 CSO HB2 CB SG 108.000 3.000 CSO HB1 CB SG 108.000 3.000 CSO CA CB HB1 109.000 3.000 CSO CA CB HB2 109.000 3.000 CSO CA CB SG 110.000 2.300 CSO CB SG OD 111.000 2.300 CSO SG OD HD 110.000 2.300 CSO N CA C 111.200 2.800 CSO CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CSO chi1 N CA CB SG 60.000 15.000 1 CSO chi2 CA CB SG OD 120.000 15.000 1 CSO hh CA CB SG OD 180.000 15.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign CSO chir_01 CA N CB C negativ # data_comp_ETA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ETA N N NH1 0.000 ETA H H HNH1 0.000 ETA CA C CH2 0.000 ETA HA1 H HCH2 0.000 ETA HA2 H HCH2 0.000 ETA CB C CH2 0.000 ETA HB2 H HCH2 0.000 ETA HB1 H HCH2 0.000 ETA O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ETA N n/a CA START ETA H N . . ETA CA N CB . ETA HA1 CA . . ETA HA2 CA . . ETA CB CA O . ETA HB2 CB . . ETA HB1 CB . . ETA O CB . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ETA CA N coval 1.460 0.020 ETA CB CA coval 1.545 0.020 ETA O CB coval 1.460 0.020 ETA H N coval 0.960 0.020 ETA HB1 CB coval 1.000 0.020 ETA HB2 CB coval 1.000 0.020 ETA HA1 CA coval 1.000 0.020 ETA HA2 CA coval 1.000 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ETA H N CA 119.300 3.000 ETA N CA HA1 110.500 3.000 ETA N CA HA2 112.300 3.000 ETA N CA CB 112.300 3.000 ETA HA1 CA HA2 111.700 3.000 ETA HA2 CA CB 103.300 3.000 ETA CA CB HB2 110.500 3.000 ETA CA CB HB1 107.500 3.000 ETA CA CB O 107.500 3.000 ETA HB2 CB HB1 110.500 3.000 ETA HB1 CB O 110.500 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ETA var_1 N CA CB O 60.000 20.000 1 # data_comp_TFA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge TFA F3 F F 0.000 TFA CT C CT 0.000 TFA F1 F F 0.000 TFA F2 F F 0.000 TFA C C C 0.000 TFA O O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type TFA F3 n/a CT START TFA CT F3 C . TFA F1 CT . . TFA F2 CT . . TFA C CT O . TFA O C . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd TFA CT F3 coval 1.330 0.020 TFA F1 CT coval 1.330 0.020 TFA F2 CT coval 1.330 0.020 TFA C CT coval 1.520 0.020 TFA O C coval 1.240 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd TFA F3 CT F1 109.470 3.000 TFA F3 CT F2 109.470 3.000 TFA F3 CT C 109.470 3.000 TFA F1 CT F2 109.470 3.000 TFA F1 CT C 109.470 3.000 TFA F2 CT C 109.470 3.000 TFA CT C O 120.500 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period TFA var_1 F3 CT C O -55.065 20.000 1 # data_comp_ANI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ANI F3 F F 0.000 ANI C7 C CT 0.000 ANI F1 F F 0.000 ANI F2 F F 0.000 ANI C4 C CR6 0.000 ANI C5 C CR16 0.000 ANI H5 H HCR6 0.000 ANI C6 C CR16 0.000 ANI H6 H HCR6 0.000 ANI C3 C CR16 0.000 ANI H3 H HCR6 0.000 ANI C2 C CR16 0.000 ANI H2 H HCR6 0.000 ANI C1 C CR6 0.000 ANI N N NH2 0.000 ANI HN2 H HNH2 0.000 ANI HN1 H HNH2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ANI F3 n/a C7 START ANI C7 F3 C4 . ANI F1 C7 . . ANI F2 C7 . . ANI C4 C7 C3 . ANI C5 C4 C6 . ANI H5 C5 . . ANI C6 C5 H6 . ANI H6 C6 . . ANI C3 C4 C2 . ANI H3 C3 . . ANI C2 C3 C1 . ANI H2 C2 . . ANI C1 C2 N . ANI N C1 HN1 . ANI HN2 N . . ANI HN1 N . END ANI C1 C6 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ANI C7 F3 coval 1.330 0.020 ANI F1 C7 coval 1.330 0.020 ANI F2 C7 coval 1.330 0.020 ANI C4 C7 coval 1.500 0.020 ANI C5 C4 coval 1.390 0.020 ANI H5 C5 coval 1.090 0.020 ANI C6 C5 coval 1.390 0.020 ANI H6 C6 coval 1.090 0.020 ANI C3 C4 coval 1.390 0.020 ANI H3 C3 coval 1.090 0.020 ANI C2 C3 coval 1.390 0.020 ANI H2 C2 coval 1.090 0.020 ANI C1 C2 coval 1.390 0.020 ANI C1 C6 coval 1.390 0.020 ANI N C1 coval 1.330 0.020 ANI HN2 N coval 1.015 0.020 ANI HN1 N coval 1.015 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ANI F3 C7 F1 109.470 3.000 ANI F3 C7 F2 109.470 3.000 ANI F3 C7 C4 109.470 3.000 ANI F1 C7 F2 109.470 3.000 ANI F1 C7 C4 109.470 3.000 ANI F2 C7 C4 109.470 3.000 ANI C7 C4 C5 120.000 3.000 ANI C7 C4 C3 120.000 3.000 ANI C5 C4 C3 120.000 3.000 ANI C4 C5 H5 120.000 3.000 ANI C4 C5 C6 120.000 3.000 ANI H5 C5 C6 120.000 3.000 ANI C5 C6 H6 120.000 3.000 ANI C5 C6 C1 120.000 3.000 ANI H6 C6 C1 120.000 3.000 ANI C4 C3 H3 120.000 3.000 ANI C4 C3 C2 120.000 3.000 ANI H3 C3 C2 120.000 3.000 ANI C3 C2 H2 120.000 3.000 ANI C3 C2 C1 120.000 3.000 ANI H2 C2 C1 120.000 3.000 ANI C2 C1 N 120.000 3.000 ANI C2 C1 C6 120.000 3.000 ANI N C1 C6 120.000 3.000 ANI C1 N HN2 120.000 3.000 ANI C1 N HN1 120.000 3.000 ANI HN2 N HN1 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ANI var_1 F3 C7 C4 C3 76.041 20.000 1 ANI CONST_1 C7 C4 C5 C6 180.000 0.000 0 ANI CONST_2 C4 C5 C6 C1 0.000 0.000 0 ANI CONST_3 C7 C4 C3 C2 180.000 0.000 0 ANI CONST_4 C4 C3 C2 C1 0.000 0.000 0 ANI CONST_5 C3 C2 C1 N 180.000 0.000 0 ANI CONST_6 C3 C2 C1 C6 0.000 0.000 0 ANI var_2 C2 C1 N HN1 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ANI plan-1 C1 0.020 ANI plan-1 N 0.020 ANI plan-1 C2 0.020 ANI plan-1 C6 0.020 ANI plan-1 C3 0.020 ANI plan-1 C4 0.020 ANI plan-1 C5 0.020 ANI plan-1 C7 0.020 # data_comp_MPR # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MPR SG S S -0.360 MPR CB C C -0.360 MPR HB1 H HC 0.000 MPR HB2 H HC 0.000 MPR CA C C -0.360 MPR HA1 H HC 0.000 MPR HA2 H HC 0.000 MPR C C C 1.440 MPR O O O -0.360 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MPR SG n/a CB START MPR CB SG CA . MPR HB1 CB . . MPR HB2 CB . . MPR CA CB C . MPR HA1 CA . . MPR HA2 CA . . MPR C CA O END MPR O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MPR CB SG coval 1.800 0.020 MPR HB1 CB coval 1.080 0.020 MPR HB2 CB coval 1.088 0.020 MPR CA CB coval 1.520 0.020 MPR HA1 CA coval 1.080 0.020 MPR HA2 CA coval 1.080 0.020 MPR C CA coval 1.480 0.020 MPR O C coval 1.240 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MPR SG CB HB1 109.500 3.000 MPR SG CB HB2 109.500 3.000 MPR SG CB CA 112.000 3.000 MPR HB1 CB HB2 109.500 3.000 MPR HB1 CB CA 109.500 3.000 MPR HB2 CB CA 109.500 3.000 MPR CB CA HA1 109.000 3.000 MPR CB CA HA2 109.000 3.000 MPR CB CA C 112.000 3.000 MPR HA1 CA HA2 109.900 3.000 MPR HA1 CA C 109.900 3.000 MPR HA2 CA C 109.900 3.000 MPR CA C O 124.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MPR var_1 SG CB CA C -75.000 20.000 3 # data_comp_DAM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DAM O O O 0.000 DAM C C C 0.000 DAM CA C C 0.000 DAM CB C C2 0.000 DAM HB2 H HC2 0.000 DAM HB1 H HC2 0.000 DAM N N NH1 0.000 DAM HN H HNH1 0.000 DAM CM C CH3 0.000 DAM HM3 H HCH3 0.000 DAM HM2 H HCH3 0.000 DAM HM1 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DAM N n/a CA START DAM HN N . . DAM CM N HM1 . DAM HM3 CM . . DAM HM2 CM . . DAM HM1 CM . . DAM CA N C . DAM CB CA HB1 . DAM HB2 CB . . DAM HB1 CB . . DAM C CA . END DAM O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd DAM C O coval 1.410 0.020 DAM CA C coval 1.390 0.020 DAM CB CA coval 1.470 0.020 DAM HB2 CB coval 1.090 0.020 DAM HB1 CB coval 1.090 0.020 DAM N CA coval 1.330 0.020 DAM HN N coval 1.010 0.020 DAM CM N coval 1.450 0.020 DAM HM3 CM coval 1.090 0.020 DAM HM2 CM coval 1.090 0.020 DAM HM1 CM coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd DAM O C CA 120.500 3.000 DAM C CA CB 120.000 3.000 DAM C CA N 120.000 3.000 DAM CB CA N 120.000 3.000 DAM CA CB HB2 120.000 3.000 DAM CA CB HB1 120.000 3.000 DAM HB2 CB HB1 120.000 3.000 DAM CA N HN 120.000 3.000 DAM CA N CM 121.500 3.000 DAM HN N CM 118.500 3.000 DAM N CM HM3 109.470 3.000 DAM N CM HM2 109.470 3.000 DAM N CM HM1 109.470 3.000 DAM HM3 CM HM2 109.470 3.000 DAM HM3 CM HM1 109.470 3.000 DAM HM2 CM HM1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period DAM var_1 N CA CB HB1 0.0 20.000 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd DAM plan-1 CA 0.020 DAM plan-1 N 0.020 DAM plan-1 CB 0.020 DAM plan-1 C 0.020 # data_comp_ACB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACB O O O 0.000 ACB C C C 0.000 ACB C3 C CH1 0.000 ACB H3 H HCH1 0.000 ACB C4 C CH3 0.000 ACB H43 H HCH3 0.000 ACB H42 H HCH3 0.000 ACB H41 H HCH3 0.000 ACB C2 C CH1 0.000 ACB H2 H HCH1 0.000 ACB N N NH2 0.000 ACB HN21 H HNH2 0.000 ACB C1 C C 0.000 ACB O1 O O 0.000 ACB O2 O OH1 0.000 ACB HO2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ACB N n/a C2 START ACB HN21 N . . ACB C2 N C3 . ACB H2 C2 . . ACB C1 C2 O2 . ACB O1 C1 . . ACB O2 C1 HO2 . ACB HO2 O2 . . ACB C3 C2 C . ACB H3 C3 . . ACB C4 C3 H41 . ACB H43 C4 . . ACB H42 C4 . . ACB H41 C4 . . ACB O C . . ACB C C3 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ACB C O coval 1.240 0.020 ACB C3 C coval 1.524 0.020 ACB H3 C3 coval 1.090 0.020 ACB C4 C3 coval 1.524 0.020 ACB H43 C4 coval 1.090 0.020 ACB H42 C4 coval 1.090 0.020 ACB H41 C4 coval 1.090 0.020 ACB C2 C3 coval 1.524 0.020 ACB H2 C2 coval 1.090 0.020 ACB N C2 coval 1.450 0.020 ACB HN21 N coval 1.015 0.020 ACB C1 C2 coval 1.524 0.020 ACB O1 C1 coval 1.310 0.020 ACB O2 C1 coval 1.310 0.020 ACB HO2 O2 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ACB O C C3 120.500 3.000 ACB C C3 H3 108.810 3.000 ACB C C3 C4 109.470 3.000 ACB C C3 C2 109.470 3.000 ACB H3 C3 C4 108.340 3.000 ACB H3 C3 C2 108.340 3.000 ACB C4 C3 C2 111.000 3.000 ACB C3 C4 H43 109.470 3.000 ACB C3 C4 H42 109.470 3.000 ACB C3 C4 H41 109.470 3.000 ACB H43 C4 H42 109.470 3.000 ACB H43 C4 H41 109.470 3.000 ACB H42 C4 H41 109.470 3.000 ACB C3 C2 H2 108.340 3.000 ACB C3 C2 N 109.470 3.000 ACB C3 C2 C1 109.470 3.000 ACB H2 C2 N 109.470 3.000 ACB H2 C2 C1 108.810 3.000 ACB N C2 C1 109.470 3.000 ACB C2 N HN21 120.000 3.000 ACB C2 C1 O1 118.000 3.000 ACB C2 C1 O2 118.000 3.000 ACB O1 C1 O2 124.000 3.000 ACB C1 O2 HO2 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ACB var_1 N C2 C3 C -90.000 20.000 3 ACB var_2 C2 C3 C4 H41 180.000 20.000 1 ACB var_3 N C2 C1 O2 20.000 20.000 3 ACB var_4 C2 C1 O2 HO2 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ACB plan-1 C1 0.020 ACB plan-1 O1 0.020 ACB plan-1 O2 0.020 ACB plan-1 C2 0.020 ACB plan-1 HO2 0.020 # data_comp_ADD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ADD O1 O O 0.000 ADD C C C 0.000 ADD C2 C CH1 0.000 ADD H2 H HCH1 0.000 ADD CM2 C CH3 0.000 ADD HM23 H HCH3 0.000 ADD HM22 H HCH3 0.000 ADD HM21 H HCH3 0.000 ADD C3 C CH1 0.000 ADD H3 H HCH1 0.000 ADD N N NH2 0.000 ADD HN31 H HNH2 0.000 ADD C4 C CH2 0.000 ADD H41 H HCH2 0.000 ADD H42 H HCH2 0.000 ADD C5 C CH2 0.000 ADD H51 H HCH2 0.000 ADD H52 H HCH2 0.000 ADD C6 C CH1 0.000 ADD H6 H HCH1 0.000 ADD CM6 C CH3 0.000 ADD HM63 H HCH3 0.000 ADD HM62 H HCH3 0.000 ADD HM61 H HCH3 0.000 ADD C7 C CH2 0.000 ADD H71 H HCH2 0.000 ADD H72 H HCH2 0.000 ADD C8 C CH1 0.000 ADD H8 H HCH1 0.000 ADD CM8 C CH3 0.000 ADD HM83 H HCH3 0.000 ADD HM82 H HCH3 0.000 ADD HM81 H HCH3 0.000 ADD C9 C CH1 0.000 ADD H9 H HCH1 0.000 ADD O9 O O2 0.000 ADD CM9 C CH3 0.000 ADD HM93 H HCH3 0.000 ADD HM92 H HCH3 0.000 ADD HM91 H HCH3 0.000 ADD C, C CH2 0.000 ADD H,1 H HCH2 0.000 ADD H,2 H HCH2 0.000 ADD C1, C CR6 0.000 ADD C2, C CR16 0.000 ADD H2, H HCR6 0.000 ADD C3, C CR16 0.000 ADD H3, H HCR6 0.000 ADD C4, C CR16 0.000 ADD H4, H HCR6 0.000 ADD C5, C CR16 0.000 ADD H5, H HCR6 0.000 ADD C6, C CR16 0.000 ADD H6, H HCR6 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ADD O1 C . . ADD C C2 . END ADD C2 C3 C . ADD H2 C2 . . ADD CM2 C2 HM21 . ADD HM23 CM2 . . ADD HM22 CM2 . . ADD HM21 CM2 . . ADD C3 N C2 . ADD H3 C3 . . ADD N n/a C3 START ADD HN31 N . . ADD C4 C3 C5 . ADD H41 C4 . . ADD H42 C4 . . ADD C5 C4 C6 . ADD H51 C5 . . ADD H52 C5 . . ADD C6 C5 C7 . ADD H6 C6 . . ADD CM6 C6 HM61 . ADD HM63 CM6 . . ADD HM62 CM6 . . ADD HM61 CM6 . . ADD C7 C6 C8 . ADD H71 C7 . . ADD H72 C7 . . ADD C8 C7 C9 . ADD H8 C8 . . ADD CM8 C8 HM81 . ADD HM83 CM8 . . ADD HM82 CM8 . . ADD HM81 CM8 . . ADD C9 C8 C, . ADD H9 C9 . . ADD O9 C9 CM9 . ADD CM9 O9 HM91 . ADD HM93 CM9 . . ADD HM92 CM9 . . ADD HM91 CM9 . . ADD C, C9 C1, . ADD H,1 C, . . ADD H,2 C, . . ADD C1, C, C2, . ADD C2, C1, C3, . ADD H2, C2, . . ADD C3, C2, C4, . ADD H3, C3, . . ADD C4, C3, C5, . ADD H4, C4, . . ADD C5, C4, C6, . ADD H5, C5, . . ADD C6, C5, H6, . ADD H6, C6, . . ADD C1, C6, . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ADD C O1 coval 1.410 0.020 ADD C2 C coval 1.500 0.020 ADD H2 C2 coval 1.090 0.020 ADD CM2 C2 coval 1.524 0.020 ADD HM23 CM2 coval 1.090 0.020 ADD HM22 CM2 coval 1.090 0.020 ADD HM21 CM2 coval 1.090 0.020 ADD C3 C2 coval 1.524 0.020 ADD H3 C3 coval 1.090 0.020 ADD N C3 coval 1.450 0.020 ADD HN31 N coval 1.015 0.020 ADD C4 C3 coval 1.524 0.020 ADD H41 C4 coval 1.090 0.020 ADD H42 C4 coval 1.090 0.020 ADD C5 C4 coval 1.524 0.020 ADD H51 C5 coval 1.090 0.020 ADD H52 C5 coval 1.090 0.020 ADD C6 C5 coval 1.524 0.020 ADD H6 C6 coval 1.090 0.020 ADD CM6 C6 coval 1.524 0.020 ADD HM63 CM6 coval 1.090 0.020 ADD HM62 CM6 coval 1.090 0.020 ADD HM61 CM6 coval 1.090 0.020 ADD C7 C6 coval 1.524 0.020 ADD H71 C7 coval 1.090 0.020 ADD H72 C7 coval 1.090 0.020 ADD C8 C7 coval 1.524 0.020 ADD H8 C8 coval 1.090 0.020 ADD CM8 C8 coval 1.524 0.020 ADD HM83 CM8 coval 1.090 0.020 ADD HM82 CM8 coval 1.090 0.020 ADD HM81 CM8 coval 1.090 0.020 ADD C9 C8 coval 1.524 0.020 ADD H9 C9 coval 1.090 0.020 ADD O9 C9 coval 1.410 0.020 ADD CM9 O9 coval 1.410 0.020 ADD HM93 CM9 coval 1.090 0.020 ADD HM92 CM9 coval 1.090 0.020 ADD HM91 CM9 coval 1.090 0.020 ADD C, C9 coval 1.524 0.020 ADD H,1 C, coval 1.090 0.020 ADD H,2 C, coval 1.090 0.020 ADD C1, C, coval 1.511 0.020 ADD C1, C6, coval 1.390 0.020 ADD C2, C1, coval 1.390 0.020 ADD H2, C2, coval 1.090 0.020 ADD C3, C2, coval 1.390 0.020 ADD H3, C3, coval 1.090 0.020 ADD C4, C3, coval 1.390 0.020 ADD H4, C4, coval 1.090 0.020 ADD C5, C4, coval 1.390 0.020 ADD H5, C5, coval 1.090 0.020 ADD C6, C5, coval 1.390 0.020 ADD H6, C6, coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ADD O1 C C2 120.500 3.000 ADD C C2 H2 108.810 3.000 ADD C C2 CM2 109.470 3.000 ADD C C2 C3 109.470 3.000 ADD H2 C2 CM2 108.340 3.000 ADD H2 C2 C3 108.340 3.000 ADD CM2 C2 C3 111.000 3.000 ADD C2 CM2 HM23 109.470 3.000 ADD C2 CM2 HM22 109.470 3.000 ADD C2 CM2 HM21 109.470 3.000 ADD HM23 CM2 HM22 109.470 3.000 ADD HM23 CM2 HM21 109.470 3.000 ADD HM22 CM2 HM21 109.470 3.000 ADD C2 C3 H3 108.340 3.000 ADD C2 C3 N 109.470 3.000 ADD C2 C3 C4 111.000 3.000 ADD H3 C3 N 109.470 3.000 ADD H3 C3 C4 108.340 3.000 ADD N C3 C4 109.470 3.000 ADD C3 N HN31 120.000 3.000 ADD C3 C4 H41 109.470 3.000 ADD C3 C4 H42 109.470 3.000 ADD C3 C4 C5 111.000 3.000 ADD H41 C4 H42 107.900 3.000 ADD H41 C4 C5 109.470 3.000 ADD H42 C4 C5 109.470 3.000 ADD C4 C5 H51 109.470 3.000 ADD C4 C5 H52 109.470 3.000 ADD C4 C5 C6 111.000 3.000 ADD H51 C5 H52 107.900 3.000 ADD H51 C5 C6 109.470 3.000 ADD H52 C5 C6 109.470 3.000 ADD C5 C6 H6 108.340 3.000 ADD C5 C6 CM6 111.000 3.000 ADD C5 C6 C7 109.470 3.000 ADD H6 C6 CM6 108.340 3.000 ADD H6 C6 C7 108.340 3.000 ADD CM6 C6 C7 111.000 3.000 ADD C6 CM6 HM63 109.470 3.000 ADD C6 CM6 HM62 109.470 3.000 ADD C6 CM6 HM61 109.470 3.000 ADD HM63 CM6 HM62 109.470 3.000 ADD HM63 CM6 HM61 109.470 3.000 ADD HM62 CM6 HM61 109.470 3.000 ADD C6 C7 H71 109.470 3.000 ADD C6 C7 H72 109.470 3.000 ADD C6 C7 C8 111.000 3.000 ADD H71 C7 H72 107.900 3.000 ADD H71 C7 C8 109.470 3.000 ADD H72 C7 C8 109.470 3.000 ADD C7 C8 H8 108.340 3.000 ADD C7 C8 CM8 111.000 3.000 ADD C7 C8 C9 111.000 3.000 ADD H8 C8 CM8 108.340 3.000 ADD H8 C8 C9 108.340 3.000 ADD CM8 C8 C9 111.000 3.000 ADD C8 CM8 HM83 109.470 3.000 ADD C8 CM8 HM82 109.470 3.000 ADD C8 CM8 HM81 109.470 3.000 ADD HM83 CM8 HM82 109.470 3.000 ADD HM83 CM8 HM81 109.470 3.000 ADD HM82 CM8 HM81 109.470 3.000 ADD C8 C9 H9 108.340 3.000 ADD C8 C9 O9 109.470 3.000 ADD C8 C9 C, 111.000 3.000 ADD H9 C9 O9 109.470 3.000 ADD H9 C9 C, 108.340 3.000 ADD O9 C9 C, 109.470 3.000 ADD C9 O9 CM9 111.800 3.000 ADD O9 CM9 HM93 109.470 3.000 ADD O9 CM9 HM92 109.470 3.000 ADD O9 CM9 HM91 109.470 3.000 ADD HM93 CM9 HM92 109.470 3.000 ADD HM93 CM9 HM91 109.470 3.000 ADD HM92 CM9 HM91 109.470 3.000 ADD C9 C, H,1 109.470 3.000 ADD C9 C, H,2 109.470 3.000 ADD C9 C, C1, 109.470 3.000 ADD H,1 C, H,2 107.900 3.000 ADD H,1 C, C1, 109.470 3.000 ADD H,2 C, C1, 109.470 3.000 ADD C, C1, C2, 120.000 3.000 ADD C, C1, C6, 120.000 3.000 ADD C2, C1, C6, 120.000 3.000 ADD C1, C2, H2, 120.000 3.000 ADD C1, C2, C3, 120.000 3.000 ADD H2, C2, C3, 120.000 3.000 ADD C2, C3, H3, 120.000 3.000 ADD C2, C3, C4, 120.000 3.000 ADD H3, C3, C4, 120.000 3.000 ADD C3, C4, H4, 120.000 3.000 ADD C3, C4, C5, 120.000 3.000 ADD H4, C4, C5, 120.000 3.000 ADD C4, C5, H5, 120.000 3.000 ADD C4, C5, C6, 120.000 3.000 ADD H5, C5, C6, 120.000 3.000 ADD C5, C6, H6, 120.000 3.000 ADD C5, C6, C1, 120.000 3.000 ADD H6, C6, C1, 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ADD var_1 N C3 C2 C 60.000 20.000 3 ADD var_2 C3 C2 CM2 HM21 60.000 20.000 3 ADD var_3 N C3 C4 C5 -100.000 20.000 3 ADD var_4 C3 C4 C5 C6 180.000 20.000 3 ADD var_5 C4 C5 C6 C7 150.000 20.000 3 ADD var_6 C5 C6 CM6 HM61 -90.000 20.000 1 ADD var_7 C5 C6 C7 C8 180.000 20.000 3 ADD var_8 C6 C7 C8 C9 180.000 20.000 3 ADD var_9 C7 C8 CM8 HM81 60.000 20.000 1 ADD var_10 C7 C8 C9 C, -54.036 20.000 3 ADD var_11 C8 C9 O9 CM9 30.377 20.000 1 ADD var_12 C9 O9 CM9 HM91 -59.791 20.000 1 ADD var_13 C8 C9 C, C1, 164.129 20.000 3 ADD var_14 C9 C, C1, C2, 110.869 20.000 2 ADD var_15 C9 C, C1, C6, -69.139 20.000 2 ADD CONST_1 C, C1, C2, C3, 180.000 20.000 0 ADD CONST_2 C1, C2, C3, C4, 0.000 20.000 0 ADD CONST_3 C2, C3, C4, C5, 0.000 20.000 0 ADD CONST_4 C3, C4, C5, C6, 0.000 20.000 0 ADD CONST_5 C4, C5, C6, C1, 0.000 20.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ADD plan-1 C6 0.020 ADD plan-1 C5 0.020 ADD plan-1 CM6 0.020 ADD plan-1 C7 0.020 ADD plan-2 C1, 0.020 ADD plan-2 C, 0.020 ADD plan-2 C2, 0.020 ADD plan-2 C6, 0.020 ADD plan-2 C3, 0.020 ADD plan-2 C4, 0.020 ADD plan-2 C5, 0.020 # data_comp_CXM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CXM N N NH1 0.0 CXM H H HNH1 0.0 CXM CN C C 0.0 CXM O1 O O 0.0 CXM O2 O O 0.0 CXM CA C CH1 0.0 CXM HA H HCH1 0.0 CXM CB C CH2 0.0 CXM HB1 H HCH2 0.0 CXM HB2 H HCH2 0.0 CXM CG C CH2 0.0 CXM HG1 H HCH2 0.0 CXM HG2 H HCH2 0.0 CXM SD S S 0.0 CXM CE C CH3 0.0 CXM HE1 H HCH3 0.0 CXM HE2 H HCH3 0.0 CXM HE3 H HCH3 0.0 CXM C C C 0.0 CXM O O O 0.0 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CXM N n/a CA START CXM H N . . CXM CN N O2 . CXM O1 CN . . CXM O2 CN . . CXM CA N CB . CXM HA CA . . CXM CB CA CG . CXM HB1 CB . . CXM HB2 CB . . CXM CG CB SD . CXM HG1 CG . . CXM HG2 CG . . CXM SD CG CE . CXM CE SD HE3 . CXM HE1 CE . . CXM HE2 CE . . CXM HE3 CE . . CXM C CA . END CXM O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CXM N H coval 0.860 0.020 CXM N CA coval 1.458 0.019 CXM N CN coval 1.330 0.019 CXM O1 CN coval 1.240 0.019 CXM O2 CN coval 1.240 0.019 CXM CA HA coval 0.980 0.020 CXM CA CB coval 1.530 0.020 CXM CB HB1 coval 0.970 0.020 CXM CB HB2 coval 0.970 0.020 CXM CB CG coval 1.520 0.030 CXM CG HG1 coval 0.970 0.020 CXM CG HG2 coval 0.970 0.020 CXM CG SD coval 1.803 0.034 CXM SD CE coval 1.791 0.059 CXM CE HE1 coval 0.960 0.020 CXM CE HE2 coval 0.960 0.020 CXM CE HE3 coval 0.960 0.020 CXM CA C coval 1.525 0.021 CXM C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CXM H N CA 114.000 3.000 CXM H N CN 109.000 3.000 CXM HA CA CB 109.000 3.000 CXM N CN O1 120.000 1.900 CXM N CN O2 120.000 1.900 CXM O1 CN O2 120.000 1.900 CXM CA N CN 120.000 1.900 CXM CB CA C 110.100 1.900 CXM HA CA C 110.000 3.000 CXM N CA HA 110.000 3.000 CXM N CA CB 110.500 1.700 CXM HB1 CB HB2 110.000 3.000 CXM HB2 CB CG 108.000 3.000 CXM HB1 CB CG 108.000 3.000 CXM CA CB HB1 109.000 3.000 CXM CA CB HB2 109.000 3.000 CXM CA CB CG 114.100 2.000 CXM HG1 CG HG2 110.000 3.000 CXM HG2 CG SD 108.000 3.000 CXM HG1 CG SD 108.000 3.000 CXM CB CG HG1 109.000 3.000 CXM CB CG HG2 109.000 3.000 CXM CB CG SD 112.700 3.000 CXM CG SD CE 100.900 2.200 CXM HE1 CE HE2 110.000 3.000 CXM HE2 CE HE3 110.000 3.000 CXM HE1 CE HE3 110.000 3.000 CXM SD CE HE1 109.000 3.000 CXM SD CE HE2 109.000 3.000 CXM SD CE HE3 109.000 3.000 CXM N CA C 111.200 2.800 CXM CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CXM chi1 N CA CB CG 180.000 15.000 3 CXM chi2 CA CB CG SD 180.000 15.000 3 CXM chi3 CB CG SD CE 180.000 15.000 3 CXM hh CG SD CE HE3 60.000 30.000 3 # data_comp_DIP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DIP C5, C C 0.000 DIP C4, C C 0.000 DIP C3, C C 0.000 DIP C2, C C 0.000 DIP C1, C C 0.000 DIP N N N 0.000 DIP C1 C C 0.000 DIP C2 C C 0.000 DIP C3 C C 0.000 DIP C4 C C 0.000 DIP C5 C C 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DIP C5, C4, . . DIP C4, C3, C5, . DIP C3, C2, C4, . DIP C2, C1, C3, . DIP C1, N C2, . DIP N n/a C1 START DIP C1 N C2 . DIP C2 C1 C3 . DIP C3 C2 C4 . DIP C4 C3 C5 . DIP C5 C4 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd DIP C4, C5, coval 1.510 0.020 DIP C3, C4, coval 1.510 0.020 DIP C2, C3, coval 1.510 0.020 DIP C1, C2, coval 1.510 0.020 DIP N C1, coval 1.450 0.020 DIP C1 N coval 1.450 0.020 DIP C2 C1 coval 1.510 0.020 DIP C3 C2 coval 1.510 0.020 DIP C4 C3 coval 1.510 0.020 DIP C5 C4 coval 1.510 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd DIP C5, C4, C3, 109.500 3.000 DIP C4, C3, C2, 109.500 3.000 DIP C3, C2, C1, 109.500 3.000 DIP C2, C1, N 109.500 3.000 DIP C1, N C1 120.000 3.000 DIP N C1 C2 109.500 3.000 DIP C1 C2 C3 109.500 3.000 DIP C2 C3 C4 109.500 3.000 DIP C3 C4 C5 109.500 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period DIP var_1 N C1 C2 C3 176.235 20.000 1 DIP var_2 C1 C2 C3 C4 171.711 20.000 1 DIP var_3 C2 C3 C4 C5 -164.016 20.000 1 DIP var_4 N C1, C2, C3, 176.235 20.000 1 DIP var_5 C1, C2, C3, C4, 171.711 20.000 1 DIP var_6 C2, C3, C4, C5, -164.016 20.000 1 # data_comp_BAL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BAL N N NH1 0.0 BAL H H HNH1 0.0 BAL CA C CH2 0.0 BAL HA1 H HCH2 0.0 BAL HA2 H HCH2 0.0 BAL CB C CH2 0.0 BAL HB1 H HCH2 0.0 BAL HB2 H HCH2 0.0 BAL C C C 0.0 BAL O O O 0.0 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BAL N n/a CB START BAL H N . . BAL CB N CA . BAL HB1 CB . . BAL HB2 CB . . BAL CA CB C . BAL HA1 CB . . BAL HA2 CB . . BAL C CA . END BAL O C . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd BAL N H coval 0.860 0.020 BAL N CB coval 1.458 0.019 BAL CB HB1 coval 0.980 0.020 BAL CB HB2 coval 0.980 0.020 BAL CA CB coval 1.521 0.033 BAL CA HA1 coval 0.960 0.020 BAL CA HA2 coval 0.960 0.020 BAL CA C coval 1.525 0.021 BAL C O coval 1.231 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd BAL H N CB 114.000 3.000 BAL HA1 CA CB 109.000 3.000 BAL HA2 CA CB 109.000 3.000 BAL HA1 CA HA2 109.000 3.000 BAL CB CA C 110.500 1.500 BAL HA1 CA C 109.000 3.000 BAL HA2 CA C 109.000 3.000 BAL N CB HB1 110.000 3.000 BAL N CB HB2 110.000 3.000 BAL N CB CA 110.400 1.500 BAL HB1 CB HB2 110.000 3.000 BAL CA CB HB1 109.000 3.000 BAL CA CB HB2 109.000 3.000 BAL CA C O 120.800 1.700 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period BAL var_1 N CB CA C 60.000 15.000 3 # ------------------------------------------------------