From 311436c13ad906040bd3c2a99ecd0055f90e191f Mon Sep 17 00:00:00 2001 From: Marcin Wojdyr Date: Thu, 21 Mar 2024 11:33:19 +0100 Subject: [PATCH] Add file links_and_mods.cif First step in splitting link descriptions out of list/mon_lib_list.cif. For now, the link description is just duplicated: sed -n '/^data_link_list/,$p' list/mon_lib_list.cif > links_and_mods.cif When we have major programs reading links_and_mods.cif, this part can be deleted from mon_lib_list.cif. The goal is to make reading of links links faster (in particular, that's important when reading from a web server). The size of links_and_mods.cif is only 8% of mon_lib_list.cif (312406 vs 3990585 bytes). --- links_and_mods.cif | 11929 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 11929 insertions(+) create mode 100644 links_and_mods.cif diff --git a/links_and_mods.cif b/links_and_mods.cif new file mode 100644 index 000000000..0fa509a80 --- /dev/null +++ b/links_and_mods.cif @@ -0,0 +1,11929 @@ +data_link_list +loop_ +_chem_link.id +_chem_link.comp_id_1 +_chem_link.mod_id_1 +_chem_link.group_comp_1 +_chem_link.comp_id_2 +_chem_link.mod_id_2 +_chem_link.group_comp_2 +_chem_link.name +DG9-SER DG9 DG9m1 NON-POLYMER SER SERm1 peptide DG9-SER +DNA-SER . DEL_OP3 DNA/RNA SER SERm1 peptide DNA-SER +DNA-TYR . DEL_OP3 DNA/RNA TYR TYRmod5 peptide DNA-TYR +SS . CYS-SS peptide . CYS-SS peptide SS-bridge +disulf CYS CYS-SS peptide CYS CYS-SS peptide SS-bridge +CYS-MPR CYS CYS-SS peptide MPR MPRm1 NON-POLYMER SS-bridge +TRANS . DEL-OXT peptide . DEL-HN1 peptide TRANS +CIS . DEL-OXT peptide . DEL-HN1 peptide CIS +PTRANS . DEL-OXT peptide . DEL-HNP P-peptide PTRANS +PCIS . DEL-OXT peptide . DEL-HNP P-peptide PCIS +NMTRANS . DEL-OXT1 peptide . DEL-NMH M-peptide NMTRANS +NMCIS . DEL-OXT1 peptide . DEL-NMH M-peptide NMCIS +pept-SUI . DEL-OXT peptide SUI SUImod1 NON-POLYMER pept-SUI +SUI-pept SUI SUImod2 NON-POLYMER . DEL-HN1 peptide SUI-pept +gap . . . . . . gap-link +p . DEL_HO3p DNA/RNA . DEL_OP3 DNA/RNA default-DNA/RNA-link +AA-RNA . DEL-OXT peptide . DEL_HO3p DNA/RNA aminoacyl-RNA +RNA-F86 . DEL_HO3p DNA/RNA F86 F86m1 NON-POLYMER RNA-F86 +FOR_C-N FOR FORm1 NON-POLYMER . DEL-HN1 peptide bond_FOR-C_=_N-peptide +FOR-LYS LYS LYSmod3 peptide FOR FORm1 NON-POLYMER FOR-LYS +ACE_C-N ACE ACEmod NON-POLYMER . DEL-HN1 peptide bond_ACE-C_=_N_peptide +IVA_C-N IVA IVAm1 NON-POLYMER . DEL-HN1 peptide bond_IVA-C_=_N-peptide +BOC_C-N BOC BOCm1 NON-POLYMER . DEL-HN1 peptide bond_BOC-C_=_N-peptide +NME_N-C . DEL-OXT peptide NME NMEm1 NON-POLYMER bond_NME-N_=_C-peptide +ALPHA1-1 . DEL-HO1 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-1 +ALPHA1-2 . DEL-HO2 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-2 +ALPHA1-3 . DEL-HO3 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-3 +ALPHA2-3 . DEL-HO3 pyranose . DELk-O2 ketopyranose glycosidic_bond_alpha2-3 +ALPHA2-4 . DELk-HO4 ketopyranose . DELk-O2 ketopyranose ALPHA2-4 +ALPHA1-5 . DEL-HO5 ketopyranose . DEL-O1 pyranose ALPHA1-5 +ALPHA1-4 . DEL-HO4 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-4 +ALPHA1-6 . DEL-HO6 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-6 +ALPHA1-7 . DEL-HO7 pyranose . DEL-O1 pyranose glycosidic_bond_alpha1-7 +BETA1-2 . DEL-HO2 pyranose . DEL-O1 pyranose glycosidic_bond_beta1-2 +BETA1-3 . DEL-HO3 pyranose . DEL-O1 pyranose glycosidic_bond_beta1-3 +BETA2-3 . DEL-HO3 pyranose . DELk-O2 ketopyranose glycosidic_bond_beta2-3 +BETA2-4 . DELk-HO4 ketopyranose . DELk-O2 ketopyranose BETA2-4 +BETA1-5 . DEL-HO5 ketopyranose . DEL-O1 pyranose BETA1-5 +BETA1-4 . DEL-HO4 pyranose . DEL-O1 pyranose glycosidic_bond_beta1-4 +BETA1-6 . DEL-HO6 pyranose . DEL-O1 pyranose glycosidic_bond_beta1-6 +BETA1-7 . DEL-HO7 pyranose . DEL-O1 pyranose glycosidic_bond_beta1-7 +pyr-SER . DEL-O1 pyranose SER DEL-HG peptide bond_pyr-C1_=_SER-OG +pyr-THR . DEL-O1 pyranose THR DEL-HG1 peptide bond_pyr-C1_=_THR-OG1 +pyr-ASN . DEL-O1 pyranose ASN DEL-HD22 peptide bond_pyr-C1_=_ASN-ND2 +ZN-CYS ZN . NON-POLYMER CYS CYSmod1 peptide bond_ZN_=_CYS-SG +ZN-HISND ZN . NON-POLYMER HIS DEL-HD1 peptide bond_ZN_=_HIS-ND1 +ZN-HISNE ZN . NON-POLYMER HIS DEL-HE2 peptide bond_ZN_=_HIS-NE2 +HEC-CYS1 HEC HECmod1 NON-POLYMER CYS CYSmod1 peptide HEC_CAC-CYS1 +HEC-CYS2 HEC HECmod2 NON-POLYMER CYS CYSmod1 peptide HEC_CAB-CYS2 +FE-CYS FE . NON-POLYMER CYS CYSmod1 peptide bond_FE_=_CYS-SG +FE-HISND FE . NON-POLYMER HIS DEL-HD1 peptide bond_FE_=_HIS-ND1 +FE-HISNE FE . NON-POLYMER HIS DEL-HE2 peptide bond_FE_=_HIS-NE2 +FES1-CYS FES . NON-POLYMER CYS CYSmod1 peptide bond_FES1_CYS-SG +FES2-CYS FES . NON-POLYMER CYS CYSmod1 peptide bond_FES2_CYS-SG +SF41-CYS SF4 . NON-POLYMER CYS CYSmod1 peptide bond_SF41_CYS-SG +SF42-CYS SF4 . NON-POLYMER CYS CYSmod1 peptide bond_SF42_CYS-SG +SF43-CYS SF4 . NON-POLYMER CYS CYSmod1 peptide bond_SF43_CYS-SG +SF44-CYS SF4 . NON-POLYMER CYS CYSmod1 peptide bond_SF44_CYS-SG +SF31-CYS SF3 . NON-POLYMER CYS CYSmod1 peptide bond_SF31_CYS-SG +SF37-CYS SF3 . NON-POLYMER CYS CYSmod1 peptide bond_SF37_CYS-SG +SF33-CYS SF3 . NON-POLYMER CYS CYSmod1 peptide bond_SF33_CYS-SG +SF34-CYS SF3 . NON-POLYMER CYS CYSmod1 peptide bond_SF34_CYS-SG +ACYSNN ACY ACYmod NON-POLYMER SNN SNNmod1 NON-POLYMER 'ACYSNN' +pept-SNN . DEL-OXT peptide SNN SNNmod NON-POLYMER 'pept-SNN' +TPN-TPN TPN TPNmodC NON-POLYMER TPN TPNmodN NON-POLYMER TPN-TPN +pept-ORN . DEL-OXT peptide ORN ORN-NE peptide pept-ORN +symmetry . . . . . . dummy_link +02J-pept 02J 02Jmod1 NON-POLYMER . DEL-HN1 peptide 02J-pept +ALPHA2-6 . DEL-HO6 pyranose . DELk-O2 ketopyranose ALPHA2-6 +ALPHA2-8 . DEL-HO8 ketopyranose . DELk-O2 ketopyranose ALPHA2-8 +BETA2-6 . DEL-HO6 pyranose . DELk-O2 ketopyranose BETA2-6 +BETA2-8 . DEL-HO8 ketopyranose . DELk-O2 ketopyranose BETA2-8 +CYS-BME CYS CYSmod1 peptide BME BMEmod1 NON-POLYMER CYS-BME +CR8-pept CR8 CR8mod1 NON-POLYMER . DEL-HN1 peptide CR8-pept +CRO-pept CRO CROmod1 NON-POLYMER . DEL-HN1 peptide CRO-pept +CYS-CYC CYS CYSmod1 peptide CYC CYCmod1 NON-POLYMER CYS-CYC +CYS-FAD CYS CYSmod2 peptide FAD FADmod1 NON-POLYMER CYS-FAD +CYS-PEB CYS CYSmod1 peptide PEB PEBmod1 NON-POLYMER CYS-PEB +Ddisul DCY CYS-SS peptide DCY CYS-SS peptide Ddisul +HIS-FAD1 HIS HISmod1 peptide FAD FADmod2 NON-POLYMER HIS-FAD1 +HIS-FAD2 HIS HISmod2 peptide FAD FADmod3 NON-POLYMER HIS-FAD2 +GTP-p GTP GTPmod1 NON-POLYMER . DEL_OP3 DNA/RNA GTP-p +GYC-pept GYC GYCmod1 NON-POLYMER . DEL-HN1 peptide GYC-pept +CYS-HEMB CYS CYSmod1 peptide HEM HEMmod2 NON-POLYMER CYS-HEMB +CYS-HEMC CYS CYSmod1 peptide HEM HEMmod3 NON-POLYMER CYS-HEMC +HIS_TYR1 HIS HISmod1 peptide TYR TYRmod1 peptide HIS_TYR1 +HIS_TYR2 HIS HISmod3 peptide TYR TYRmod2 peptide HIS_TYR2 +IAS-pept IAS IASmod1 NON-POLYMER . DEL-HN1 peptide IAS-pept +pept-IAS . DEL-OXT peptide IAS DEL-HN1 NON-POLYMER pept-IAS +LYS-CYS LYS LYSmod1 peptide CYS CYSmod1 peptide LYS-CYS +LYS-RET LYS LYSmod2 peptide RET RETmod1 NON-POLYMER LYS-RET +LYS-ASN LYS LYSmod3 peptide ASN ASNmod1 peptide LYS-ASN +MDO-pept MDO MDOmod1 NON-POLYMER . DEL-HN1 peptide MDO-pept +MET-TYR MET METmod1 peptide TYR TYRmod3 peptide MET-TYR +NRQ-pept NRQ NRQmod1 NON-POLYMER . DEL-HN1 peptide NRQ-pept +PJE-010 PJE PJEmod1 NON-POLYMER 010 010mod1 NON-POLYMER PJE-010 +PJE-CYS PJE PJEmod2 NON-POLYMER CYS CYSmod1 peptide PJE-CYS +PJE-LEU PJE PJEmod3 NON-POLYMER LEU LEUmod1 peptide PJE-LEU +LYS-PLP LYS LYSmod4 peptide PLP PLPmod1 NON-POLYMER LYS-PLP +TRP-TYR TRP TRPmod1 peptide TYR TYRmod4 peptide TRP-TYR +pep-NH2 . DEL-OXT peptide NH2 NH2mod1 NON-POLYMER pep-NH2 +pept-CR8 . DEL-OXT pept CR8 CR8mod2 NON-POLYMER pept-CR8 +pept-CRO . DEL-OXT peptide CRO CROmod2 NON-POLYMER pept-CRO +pept-GYC . DEL-OXT peptide GYC GYCmod2 NON-POLYMER pept-GYC +pept-NRQ . DEL-OXT peptide NRQ NRQmod2 NON-POLYMER pept-NRQ +pept-LYS . DEL-OXT pept LYS LYSmod5 peptide pept-LYS +pept-MDO . DEL-OXT peptide MDO MDOmod2 NON-POLYMER pept-MDO +MS6-pept MS6 MS6mod1 NON-POLYMER . MS6mod2 peptide MS6-pept +pept-MS6 . DEL-OXT peptide MS6 MS6delNH NON-POLYMER pept-MS6 + +data_mod_list +loop_ +_chem_mod.id +_chem_mod.name +_chem_mod.comp_id +_chem_mod.group_id +DG9m1 DG9 DG9 NON-POLYMER +SERm1 SERINE SER peptide +CYS-SS HG-deletete CYS peptide +CYSmod1 CYS-HG-delete_with_atom_type CYS peptide +MPRm1 MPR-HS3-delete_with_atom_type MPR NON-POLYMER +FORm1 FOR-H2-delete FOR NON-POLYMER +NH3 NH3-terminus . peptide +NH1 NH1-terminus . peptide +NH2 NH2-terminus_for_proline . peptide +ACEmod ACEmod-for_ACE_PEP_link ACE NON-POLYMER +NH2N NH2-terminus_proline_type_with_CN . peptide +COO COO-terminus . peptide +AA-STAND AA_to_residue_modification . peptide +AA-STPRO AA_to_residue_modification_for_proline . peptide +NA-STAND DNA/RNA_to_residue_modification . DNA/RNA +5*END DNA/RNA-5*-terminus . DNA/RNA +3*END DNA/RNA-3*-terminus . DNA/RNA +p5*END DNA/RNA-p5*-terminus . DNA/RNA +p3*END DNA/RNA-p3*-terminus . DNA/RNA +DEL_OP3 DN/RNA-OP3-delete . DNA/RNA +DEL_HO3p DNA/RNA-OP3-delete . DNA/RNA +F86m1 "[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate" F86 NON-POLYMER +FOR-N N-terminus_of_formyl . . +FOR-C C-terminus_of_formyl . . +G-N2 delete_N2_from_guanosine . DNA/RNA +DEL-O1 delete_O1_from_saccharide . pyranose +DELk-O2 delete_O2_from_saccharide . ketopyranose +DEL-HO1 delete_HO1_from_pyranose . pyranose +DEL-HO2 delete_HO2_from_saccharide . pyranose +DEL-HO3 delete_HO3_from_saccharide . pyranose +DEL-HO4 delete_HO4_from_saccharide . pyranose +DELk-HO4 delete_HO4_from_saccharide . ketopyranose +DEL-HO5 delete_HO4_from_saccharide . ketopyranose +DEL-HO6 delete_HO6_from_saccharide . pyranose +DEL-HO7 delete_HO7_from_sacharide . pyranose +DEL-HO8 delete_HO4_from_saccharide . ketopyranose +DEL-HD1 delete_HD1_from_HIS HIS peptide +DEL-HE2 delete_HE2_from_HIS HIS peptide +DEL-OXT delete_OXT_from_peptide . peptide +DEL-OXT1 delete_OXT_from_peptide . peptide +DEL-HN1 delete_Hs_from_peptide . peptide +DEL-NMH delete_Hs_from_NMpeptide . peptide +DEL-HNP delete_Hs_from_peptide . peptide +SUImod1 "(3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID" SUI NON-POLYMER +SUImod2 "(3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID" SUI NON-POLYMER +SUG-b-L change_sugar_to_beta_L . pyranose +SUG-a-D change_sugar_to_alpha_D . pyranose +SUG-b-D change_sugar_to_beta_D . pyranose +SUG-a-L change_sugar_to_alpha_L . pyranose +O1MET O1_metyl_of_sugar . pyranose +PEPT-D change_peptide_to_D . peptide +1MA N1-metyl_of_adenosine . DNA/RNA +1MG N1-metyl_of_guanosine . DNA/RNA +2MG N2-metyl_of_guanosine . DNA/RNA +M2G N2-dimetyl_of_guanosine . DNA/RNA +O2*MET O2*_metyl . DNA/RNA +C5MET C5_metyl . DNA/RNA +N7MET N7_metyl . DNA/RNA +RNA-O2* delete_O2*_from_RNA . DNA/RNA +XYS-O1 delete_O1_from_XYS . . +B2C replace_B_to_C . peptide +B2C_D replace_B_to_C_for_D-peptide . peptide +RENAME change_monomer"s_name . . +TERMINUS chain_terminus_without_modification . . +DEL-HD22 delete_HD22_from_ASN ASN peptide +DEL-HG delete_HG_from_SER SER peptide +DEL-HG1 delete_HG1_from_THR THR peptide +ACYmod 'ACYmod' ACY NON-POLYMER +IVAm1 'IVA_delOXT' IVA NON-POLYMER +BOCm1 'BOC_delO3' BOC NON-POLYMER +NMEm1 'NME_delH' NME NON-POLYMER +SNNmod 'SNNmod' SNN NON-POLYMER +SNNmod1 'SNNmod' SNN NON-POLYMER +TPNmodC 2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN TPN NON-POLYMER +TPNmodN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN TPN NON-POLYMER +ORN-NE 'ORNITHINE ' ORN peptide +HECmod1 'HEME C CAB-C3B bond order ' HEC NON-POLYMER +HECmod2 'HEME C CAC-C3C bond order ' HEC NON-POLYMER +02Jmod1 "5-methyl-1,2-oxazole-3-carboxylic acid" 02J NON-POLYMER +BMEmod1 BETA-MERCAPTOETHANOL BME NON-POLYMER +CR8mod1 "2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL)-4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDAZOL-5-OLATE" CR8 NON-POLYMER +CROmod1 "{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" CRO NON-POLYMER +CYCmod1 PHYCOCYANOBILIN CYC NON-POLYMER +FADmod1 "FLAVIN-ADENINE DINUCLEOTIDE" FAD NON-POLYMER +PEBmod1 PHYCOERYTHROBILIN PEB NON-POLYMER +HISmod1 HISTIDINE HIS peptide +FADmod2 "FLAVIN-ADENINE DINUCLEOTIDE" FAD NON-POLYMER +HISmod2 HISTIDINE HIS peptide +FADmod3 "FLAVIN-ADENINE DINUCLEOTIDE" FAD NON-POLYMER +GTPmod1 "GUANOSINE-5'-TRIPHOSPHATE" GTP NON-POLYMER +GYCmod1 "[(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID" GYC NON-POLYMER +HEMmod2 "PROTOPORPHYRIN IX CONTAINING FE" HEM NON-POLYMER +HEMmod3 "PROTOPORPHYRIN IX CONTAINING FE" HEM NON-POLYMER +TYRmod1 TYROSINE TYR peptide +HISmod3 HISTIDINE HIS peptide +TYRmod2 TYROSINE TYR peptide +IASmod1 "BETA-L-ASPARTIC ACID" IAS NON-POLYMER +LYSmod1 LYSINE LYS peptide +CYSmod2 CYSTEINE CYS peptide +LYSmod2 LYSINE LYS peptide +RETmod1 RETINAL RET NON-POLYMER +LYSmod3 LYSINE LYS peptide +ASNmod1 ASPARAGINE ASN peptide +MDOmod1 "{2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" MDO NON-POLYMER +METmod1 METHIONINE MET peptide +TYRmod3 TYROSINE TYR peptide +NRQmod1 "{(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" NRQ NON-POLYMER +PJEmod1 "(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid" PJE NON-POLYMER +010mod1 phenylmethanol 010 NON-POLYMER +PJEmod2 "(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid" PJE NON-POLYMER +PJEmod3 "(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid" PJE NON-POLYMER +LEUmod1 LEUCINE LEU peptide +LYSmod4 LYSINE LYS peptide +PLPmod1 "PYRIDOXAL-5'-PHOSPHATE" PLP NON-POLYMER +TRPmod1 TRYPTOPHAN TRP peptide +TYRmod4 TYROSINE TYR peptide +TYRmod5 TYROSINE TYR peptide +NH2mod1 'AMINO GROUP ' NH2 NON-POLYMER +CR8mod2 "2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL)-4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDAZOL-5-OLATE" CR8 NON-POLYMER +CROmod2 "{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" CRO NON-POLYMER +GYCmod2 "[(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID" GYC NON-POLYMER +NRQmod2 "{(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" NRQ NON-POLYMER +LYSmod5 LYSINE LYS peptide +MDOmod2 "{2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" MDO NON-POLYMER +MS6mod1 DEL-OXT_equiv_for_MS6-pept MS6 NON-POLYMER +MS6mod2 DEL-HN1_equiv_for_MS6-pept . peptide +MS6delNH MS6_for_pept MS6 NON-POLYMER + +data_link_DG9-SER +loop_ +_chem_link_bond.link_id +_chem_link_bond.atom_1_comp_id +_chem_link_bond.atom_id_1 +_chem_link_bond.atom_2_comp_id +_chem_link_bond.atom_id_2 +_chem_link_bond.type +_chem_link_bond.value_dist +_chem_link_bond.value_dist_esd +DG9-SER 1 P2A 2 OG SINGLE 1.607 0.0108 + +loop_ +_chem_link_angle.link_id +_chem_link_angle.atom_1_comp_id +_chem_link_angle.atom_id_1 +_chem_link_angle.atom_2_comp_id +_chem_link_angle.atom_id_2 +_chem_link_angle.atom_3_comp_id +_chem_link_angle.atom_id_3 +_chem_link_angle.value_angle +_chem_link_angle.value_angle_esd +DG9-SER 1 O3 1 P2A 2 OG 107.777 3.00 +DG9-SER 1 O4A 1 P2A 2 OG 107.777 3.00 +DG9-SER 1 O6A 1 P2A 2 OG 103.482 3.00 +DG9-SER 2 CB 2 OG 1 P2A 119.008 2.40 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +DG9-SER sp3_sp3_1 2 CB 2 OG 1 P2A 1 O3 180.000 10.0 3 +DG9-SER sp3_sp3_2 2 CA 2 CB 2 OG 1 P2A 180.000 10.0 3 + +loop_ +_chem_link_chir.link_id +_chem_link_chir.atom_centre_comp_id +_chem_link_chir.atom_id_centre +_chem_link_chir.atom_1_comp_id +_chem_link_chir.atom_id_1 +_chem_link_chir.atom_2_comp_id +_chem_link_chir.atom_id_2 +_chem_link_chir.atom_3_comp_id +_chem_link_chir.atom_id_3 +_chem_link_chir.volume_sign +DG9-SER 1 P2A 1 O6A 1 O3 2 OG both + +data_link_DNA-SER +loop_ +_chem_link_bond.link_id +_chem_link_bond.atom_1_comp_id +_chem_link_bond.atom_id_1 +_chem_link_bond.atom_2_comp_id +_chem_link_bond.atom_id_2 +_chem_link_bond.type +_chem_link_bond.value_dist +_chem_link_bond.value_dist_esd +DNA-SER 1 P 2 OG SINGLE 1.607 0.0108 + +loop_ +_chem_link_angle.link_id +_chem_link_angle.atom_1_comp_id +_chem_link_angle.atom_id_1 +_chem_link_angle.atom_2_comp_id +_chem_link_angle.atom_id_2 +_chem_link_angle.atom_3_comp_id +_chem_link_angle.atom_id_3 +_chem_link_angle.value_angle +_chem_link_angle.value_angle_esd +DNA-SER 1 OP1 1 P 2 OG 107.777 3.00 +DNA-SER 1 OP2 1 P 2 OG 107.777 3.00 +DNA-SER 1 "O5'" 1 P 2 OG 103.482 3.00 +DNA-SER 2 CB 2 OG 1 P 119.008 2.40 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +DNA-SER sp3_sp3_1 2 CB 2 OG 1 P 1 OP1 60.000 10.0 3 +DNA-SER sp3_sp3_2 2 CA 2 CB 2 OG 1 P 180.000 10.0 3 + +loop_ +_chem_link_chir.link_id +_chem_link_chir.atom_centre_comp_id +_chem_link_chir.atom_id_centre +_chem_link_chir.atom_1_comp_id +_chem_link_chir.atom_id_1 +_chem_link_chir.atom_2_comp_id +_chem_link_chir.atom_id_2 +_chem_link_chir.atom_3_comp_id +_chem_link_chir.atom_id_3 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0.020 +pept-NRQ plan-2 1 O 0.020 + +data_link_pept-LYS +loop_ +_chem_link_bond.link_id +_chem_link_bond.atom_1_comp_id +_chem_link_bond.atom_id_1 +_chem_link_bond.atom_2_comp_id +_chem_link_bond.atom_id_2 +_chem_link_bond.type +_chem_link_bond.value_dist +_chem_link_bond.value_dist_esd +pept-LYS 1 C 2 NZ SINGLE 1.329 0.0100 + +loop_ +_chem_link_angle.link_id +_chem_link_angle.atom_1_comp_id +_chem_link_angle.atom_id_1 +_chem_link_angle.atom_2_comp_id +_chem_link_angle.atom_id_2 +_chem_link_angle.atom_3_comp_id +_chem_link_angle.atom_id_3 +_chem_link_angle.value_angle +_chem_link_angle.value_angle_esd +pept-LYS 1 CA 1 C 2 NZ 116.297 1.50 +pept-LYS 1 O 1 C 2 NZ 122.916 1.50 +pept-LYS 2 CE 2 NZ 1 C 122.788 1.80 +pept-LYS 1 C 2 NZ 2 HZ1 119.036 1.85 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +pept-LYS sp2_sp2_1 1 CA 1 C 2 NZ 2 CE 180.000 5.00 2 + +loop_ +_chem_link_plane.link_id +_chem_link_plane.plane_id +_chem_link_plane.atom_comp_id +_chem_link_plane.atom_id +_chem_link_plane.dist_esd +pept-LYS plan-1 1 CA 0.020 +pept-LYS plan-1 1 C 0.020 +pept-LYS plan-1 2 NZ 0.020 +pept-LYS plan-1 1 O 0.020 +pept-LYS plan-2 2 CE 0.020 +pept-LYS plan-2 1 C 0.020 +pept-LYS plan-2 2 HZ1 0.020 +pept-LYS plan-2 2 NZ 0.020 + +data_link_pept-MDO +loop_ +_chem_link_bond.link_id +_chem_link_bond.atom_1_comp_id +_chem_link_bond.atom_id_1 +_chem_link_bond.atom_2_comp_id +_chem_link_bond.atom_id_2 +_chem_link_bond.type +_chem_link_bond.value_dist +_chem_link_bond.value_dist_esd +pept-MDO 1 C 2 N1 SINGLE 1.341 0.0100 + +loop_ +_chem_link_angle.link_id +_chem_link_angle.atom_1_comp_id +_chem_link_angle.atom_id_1 +_chem_link_angle.atom_2_comp_id +_chem_link_angle.atom_id_2 +_chem_link_angle.atom_3_comp_id +_chem_link_angle.atom_id_3 +_chem_link_angle.value_angle +_chem_link_angle.value_angle_esd +pept-MDO 1 CA 1 C 2 N1 115.948 1.50 +pept-MDO 1 O 1 C 2 N1 123.341 1.50 +pept-MDO 2 CA1 2 N1 1 C 122.383 1.62 +pept-MDO 1 C 2 N1 2 H 118.612 1.94 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +pept-MDO sp2_sp2_1 1 CA 1 C 2 N1 2 CA1 180.000 5.00 2 + +loop_ +_chem_link_plane.link_id +_chem_link_plane.plane_id +_chem_link_plane.atom_comp_id +_chem_link_plane.atom_id +_chem_link_plane.dist_esd +pept-MDO plan-1 1 CA 0.020 +pept-MDO plan-1 1 C 0.020 +pept-MDO plan-1 2 N1 0.020 +pept-MDO plan-1 1 O 0.020 +pept-MDO plan-2 2 CA1 0.020 +pept-MDO plan-2 1 C 0.020 +pept-MDO plan-2 2 H 0.020 +pept-MDO plan-2 2 N1 0.020 + +data_link_MS6-pept +loop_ +_chem_link_bond.link_id +_chem_link_bond.atom_1_comp_id +_chem_link_bond.atom_id_1 +_chem_link_bond.atom_2_comp_id +_chem_link_bond.atom_id_2 +_chem_link_bond.type +_chem_link_bond.value_dist +_chem_link_bond.value_dist_esd +MS6-pept 1 C 2 N SINGLE 1.336 0.0134 + +loop_ +_chem_link_angle.link_id +_chem_link_angle.atom_1_comp_id +_chem_link_angle.atom_id_1 +_chem_link_angle.atom_2_comp_id +_chem_link_angle.atom_id_2 +_chem_link_angle.atom_3_comp_id +_chem_link_angle.atom_id_3 +_chem_link_angle.value_angle +_chem_link_angle.value_angle_esd +MS6-pept 1 CA 1 C 2 N 115.644 2.26 +MS6-pept 1 S 1 C 2 N 124.700 1.50 +MS6-pept 2 CA 2 N 1 C 122.248 2.99 +MS6-pept 1 C 2 N 2 H 118.454 3.00 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +MS6-pept sp2_sp2_1 1 CA 1 C 2 N 2 CA 180.000 5.0 2 +MS6-pept sp2_sp3_1 1 C 2 N 2 CA 2 C 0.000 10.0 6 + +loop_ +_chem_link_plane.link_id +_chem_link_plane.plane_id +_chem_link_plane.atom_comp_id +_chem_link_plane.atom_id +_chem_link_plane.dist_esd +MS6-pept plan-1 1 CA 0.020 +MS6-pept plan-1 1 C 0.020 +MS6-pept plan-1 2 N 0.020 +MS6-pept plan-1 1 S 0.020 +MS6-pept plan-2 1 C 0.020 +MS6-pept plan-2 2 CA 0.020 +MS6-pept plan-2 2 H 0.020 +MS6-pept plan-2 2 N 0.020 + +data_link_pept-MS6 +loop_ +_chem_link_bond.link_id +_chem_link_bond.atom_1_comp_id +_chem_link_bond.atom_id_1 +_chem_link_bond.atom_2_comp_id +_chem_link_bond.atom_id_2 +_chem_link_bond.type +_chem_link_bond.value_dist +_chem_link_bond.value_dist_esd +pept-MS6 1 C 2 N SINGLE 1.338 0.0116 + +loop_ +_chem_link_angle.link_id +_chem_link_angle.atom_1_comp_id +_chem_link_angle.atom_id_1 +_chem_link_angle.atom_2_comp_id +_chem_link_angle.atom_id_2 +_chem_link_angle.atom_3_comp_id +_chem_link_angle.atom_id_3 +_chem_link_angle.value_angle +_chem_link_angle.value_angle_esd +pept-MS6 1 CA 1 C 2 N 115.984 1.50 +pept-MS6 1 O 1 C 2 N 123.365 1.50 +pept-MS6 2 CA 2 N 1 C 123.404 3.00 +pept-MS6 1 C 2 N 2 H 119.057 3.00 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +pept-MS6 sp2_sp2_1 1 CA 1 C 2 N 2 CA 180.000 5.0 2 +pept-MS6 sp2_sp3_1 1 C 2 N 2 CA 2 C 0.000 10.0 6 + +loop_ +_chem_link_plane.link_id +_chem_link_plane.plane_id +_chem_link_plane.atom_comp_id +_chem_link_plane.atom_id +_chem_link_plane.dist_esd +pept-MS6 plan-1 1 CA 0.020 +pept-MS6 plan-1 1 C 0.020 +pept-MS6 plan-1 2 N 0.020 +pept-MS6 plan-1 1 O 0.020 +pept-MS6 plan-2 2 CA 0.020 +pept-MS6 plan-2 1 C 0.020 +pept-MS6 plan-2 2 H 0.020 +pept-MS6 plan-2 2 N 0.020 + +data_mod_DG9m1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DG9m1 delete O4 . O OP -1 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DG9m1 delete P2A O4 single . . . . +DG9m1 change O3 P2A single 1.485 0.0108 1.485 0.0108 +DG9m1 change P2A O4A double 1.485 0.0108 1.485 0.0108 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DG9m1 delete O3 P2A O4 . . +DG9m1 delete O4A P2A O4 . . +DG9m1 delete O6A P2A O4 . . +DG9m1 change O3 P2A O4A 119.403 3.00 +DG9m1 change P2A O6A CCP 119.008 2.40 + +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +DG9m1 delete P2A O6A O3 O4 . + +data_mod_SERm1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +SERm1 delete HG . H H 0 +SERm1 change OG . O O2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +SERm1 delete OG HG single . . . . +SERm1 change CA CB single 1.516 0.0100 1.516 0.0100 +SERm1 change CB OG single 1.438 0.0200 1.438 0.0200 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +SERm1 delete CB OG HG . . +SERm1 change CA CB OG 108.381 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +SERm1 delete CA CB OG HG . . . 3 +SERm1 change OG CB CA N sp3_sp3_199 180.000 10.0 3 + +data_mod_CYS-SS +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +CYS-SS delete HG . . . .000 + +data_mod_CYSmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +CYSmod1 delete HG . H HSH1 0 +CYSmod1 change SG . S S2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +CYSmod1 delete SG HG single . . . . +CYSmod1 change CB HB3 single 0.980 0.0104 1.089 0.0100 +CYSmod1 change CB HB2 single 0.980 0.0104 1.089 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +CYSmod1 delete CB SG HG . . +CYSmod1 change N CA CB 109.354 2.20 +CYSmod1 change C CA CB 110.419 3.00 +CYSmod1 change CA CB SG 114.974 2.42 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +CYSmod1 delete CA CB SG HG . . . 0 +CYSmod1 change N CA CB SG sp3_sp3_19 180.000 10.0 3 + +data_mod_MPRm1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +MPRm1 delete HS3 . H HSH1 0 +MPRm1 change S3 . S S2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +MPRm1 delete S3 HS3 single . . . . +MPRm1 change C3 S3 single 1.817 0.0100 1.817 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +MPRm1 delete C3 S3 HS3 . . +MPRm1 change C2 C3 S3 112.476 3.00 +MPRm1 change S3 C3 H31 108.769 1.50 +MPRm1 change S3 C3 H32 108.769 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +MPRm1 delete C2 C3 S3 HS3 . . + +data_mod_FORm1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +FORm1 delete H2 . H H 0 +FORm1 change C . C C1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +FORm1 delete C H2 single . . . . +FORm1 change C O double 1.229 0.0100 1.229 0.0100 +FORm1 change C H1 single 0.947 0.0100 1.082 0.0130 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +FORm1 delete O C H2 . . +FORm1 delete H1 C H2 . . +FORm1 change O C H1 118.402 3.00 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +FORm1 delete plan-1 C 0.020 +FORm1 delete plan-1 H1 0.020 +FORm1 delete plan-1 H2 0.020 +FORm1 delete plan-1 O 0.020 + +data_mod_NH3 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +NH3 change N N . NT3 -1.000 +NH3 add H H H HNT3 .000 +NH3 add . H2 H HNT3 .000 +NH3 add . H3 H HNT3 .000 +NH3 delete HN1 . . . .000 +NH3 delete HN2 . . . .000 +NH3 delete HN3 . . . .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +NH3 change N n/a . CA START +NH3 add H N . . . +NH3 add H2 N . . . +NH3 add H3 N . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +NH3 add N H2 single 0.914 0.010 1.036 0.016 +NH3 add N H3 single 0.914 0.010 1.036 0.016 +NH3 change N CA single 1.491 .021 1.491 .021 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +NH3 add H2 N H3 109.470 3.000 +NH3 add H3 N CA 109.470 3.000 +NH3 add H2 N CA 109.470 3.000 +NH3 add H N H2 109.470 3.000 +NH3 add H N H3 109.470 3.000 +NH3 change H N CA 109.470 3.000 + +data_mod_NH1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +NH1 change N N . NH1 .000 +NH1 add . H H HNH1 .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +NH1 change N n/a . CA START +NH1 add H N . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +NH1 add N H single 0.914 0.010 1.036 0.016 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +NH1 add H N CA 109.307 3.000 +NH1 add H N CD 106.136 2.250 + +data_mod_NH2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +NH2 change N N . NH1 .000 +NH2 add . H H HNH1 .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +NH2 change N n/a . CA START +NH2 add H N . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +NH2 add N H single 0.914 0.010 1.036 0.016 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +NH2 add H N CA 109.307 3.000 +NH2 add H N CD 106.136 2.250 + +data_mod_ACEmod +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +ACEmod delete H . . . .000 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +ACEmod delete C H single . . . . + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +ACEmod delete O C H . . +ACEmod delete CH3 C H . . + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +ACEmod delete plan-1 C 0.020 +ACEmod delete plan-1 CH3 0.020 +ACEmod delete plan-1 H 0.020 +ACEmod delete plan-1 O 0.020 + +data_mod_NH2N +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +NH2N change N N . NH2 .000 + +data_mod_COO +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +COO change C C . C .000 +COO change O O . OC -.500 +COO add . OXT O OC -.500 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +COO add OXT C . . END +COO change C n/a . OXT . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +COO change C O deloc 1.231 .020 1.231 .020 +COO add C OXT deloc 1.231 .020 1.231 .020 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +COO change CA C O 121.000 3.000 +COO add CA C OXT 121.000 3.000 +COO add O C OXT 118.000 3.000 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.id +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +COO add psi N CA C OXT 160.00 30.0 2 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +COO add oxt C .020 +COO add oxt CA .020 +COO add oxt O .020 +COO add oxt OXT .020 + +data_mod_AA-STAND + +data_mod_AA-STPRO +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +AA-STPRO delete HN . . . .000 + +data_mod_NA-STAND + +data_mod_5*END +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +5*END delete P . . . .000 +5*END delete OP1 . . . .000 +5*END delete OP2 . . . .000 +5*END delete OP3 . . . .000 +5*END change 'O5'' 'O5'' . OH1 0.000 +5*END add . 'HO5'' H HOH1 0.000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +5*END delete P n/a . . . +5*END delete O1P n/a . . . +5*END delete O2P n/a . . . +5*END change 'O5'' n/a . 'C5'' START +5*END add 'HO5'' 'O5'' . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +5*END add 'O5'' 'HO5'' single 0.839 0.010 0.970 0.012 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +5*END add 'C5'' 'O5'' 'HO5'' 120.000 3.000 + +data_mod_3*END +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +3*END change 'O3'' 'O3'' . OH1 0.000 +3*END add . 'HO3'' H HOH1 0.000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +3*END change 'O3'' 'C3'' . . END +3*END add 'HO3'' 'O3'' . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +3*END add 'O3'' 'HO3'' single 0.839 0.010 0.970 0.012 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +3*END add 'C3'' 'O3'' 'HO3'' 120.000 3.000 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.id +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +3*END add hh 'C4'' 'C3'' 'O3'' 'HO3'' .00 30.0 3 + +data_mod_p5*END +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +p5*END change OP3 OP3 O OP -.330 + +data_mod_p3*END +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +p3*END change 'O3'' 'O3'' . OH1 0.000 +p3*END add . 'HO3'' H HOH1 0.000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +p3*END change 'O3'' 'C3'' . . END +p3*END add 'HO3'' 'O3'' . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +p3*END add 'O3'' 'HO3'' single 0.839 0.010 0.970 0.012 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +p3*END add 'C3'' 'O3'' 'HO3'' 120.000 3.000 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.id +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +p3*END add hh 'C4'' 'C3'' 'O3'' 'HO3'' .00 30.0 3 + +data_mod_DEL_OP3 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL_OP3 delete OP3 . O OP -1 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL_OP3 delete OP3 P single . . . . +DEL_OP3 change P OP1 double 1.491 0.0100 1.491 0.0100 +DEL_OP3 change P OP2 single 1.491 0.0100 1.491 0.0100 +DEL_OP3 change P "O5'" single 1.599 0.0103 1.599 0.0103 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL_OP3 delete OP3 P OP1 . . +DEL_OP3 delete OP3 P OP2 . . +DEL_OP3 delete OP3 P "O5'" . . +DEL_OP3 change OP1 P OP2 118.304 1.50 +DEL_OP3 change OP1 P "O5'" 108.008 3.00 +DEL_OP3 change OP2 P "O5'" 108.008 3.00 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +DEL_OP3 delete "C5'" "O5'" P OP3 . . + +data_mod_DEL_HO3p +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL_HO3p delete "HO3'" . H H 0 +DEL_HO3p change "O3'" . O O2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL_HO3p delete "O3'" "HO3'" single . . . . +DEL_HO3p change "C3'" "O3'" single 1.421 0.0119 1.421 0.0119 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL_HO3p delete "C3'" "O3'" "HO3'" . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +DEL_HO3p delete "C4'" "C3'" "O3'" "HO3'" . . + +data_mod_F86m1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +F86m1 delete O7 . O O -1 +F86m1 change O5 . O O 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +F86m1 delete P1 O7 double . . . . +F86m1 change O4 P1 single 1.599 0.0103 1.599 0.0103 +F86m1 change O6 P1 single 1.491 0.0100 1.491 0.0100 +F86m1 change O5 P1 double 1.491 0.0100 1.491 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +F86m1 delete O4 P1 O7 . . +F86m1 delete O6 P1 O7 . . +F86m1 delete O5 P1 O7 . . +F86m1 change O4 P1 O6 108.008 3.00 +F86m1 change O5 P1 O4 108.008 3.00 +F86m1 change O5 P1 O6 118.304 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +F86m1 delete C6 O4 P1 O7 . . + +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +F86m1 delete P1 O4 O5 O6 . + +data_mod_FOR-N +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +FOR-N add . H H HC1 .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +FOR-N add H C . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +FOR-N add C H single 0.988 0.010 1.089 0.010 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +FOR-N add H C O 121.000 3.000 + +data_mod_FOR-C +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +FOR-C change O O . OC -0.500 +FOR-C add . OXT O OC -0.500 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +FOR-C add OXT C . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +FOR-C change C O deloc 1.231 .020 1.231 .020 +FOR-C add C OXT deloc 1.231 .020 1.231 .020 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +FOR-C add O C OXT 120.000 3.000 + +data_mod_G-N2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +G-N2 delete N2 . . . .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +G-N2 delete N2 n/a . . . + +data_mod_DEL-O1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-O1 delete O1 . O OH1 0 +DEL-O1 delete HO1 . H H 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-O1 delete C1 O1 single . . . . +DEL-O1 delete O1 HO1 single . . . . +DEL-O1 change C1 C2 single 1.523 0.0113 1.523 0.0113 +DEL-O1 change C1 O5 single 1.426 0.0100 1.426 0.0100 +DEL-O1 change C1 H1 single 0.992 0.0108 1.089 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-O1 delete C2 C1 O1 . . +DEL-O1 delete O1 C1 O5 . . +DEL-O1 delete O1 C1 H1 . . +DEL-O1 delete C1 O1 HO1 . . +DEL-O1 change C2 C1 O5 110.285 1.56 +DEL-O1 change C2 C1 H1 109.493 1.50 +DEL-O1 change O5 C1 H1 109.051 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +DEL-O1 delete C2 C1 O1 HO1 . . . 0 +DEL-O1 delete O5 C1 O1 HO1 . . . 0 +DEL-O1 delete H1 C1 O1 HO1 . . . 0 +DEL-O1 change C5 O5 C1 C2 nu08 -56.178 10.0 3 +DEL-O1 change O5 C1 C2 C3 nu18 52.105 10.0 3 + +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +DEL-O1 delete C1 O5 O1 C2 . + +data_mod_DELk-O2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DELk-O2 delete O2 . O OH1 0 +DELk-O2 delete HO2 . H H 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DELk-O2 delete C2 O2 single . . . . +DELk-O2 delete O2 HO2 single . . . . +DELk-O2 change C1 C2 single 1.521 0.0200 1.521 0.0200 +DELk-O2 change C2 C3 single 1.524 0.0175 1.524 0.0175 +DELk-O2 change C2 O6 single 1.414 0.0142 1.414 0.0142 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DELk-O2 delete C1 C2 O2 . . +DELk-O2 delete O2 C2 C3 . . +DELk-O2 delete O2 C2 O6 . . +DELk-O2 delete C2 O2 HO2 . . +DELk-O2 change C1 C2 C3 110.878 3.00 +DELk-O2 change C1 C2 O6 108.071 3.00 +DELk-O2 change C3 C2 O6 110.815 2.73 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +DELk-O2 delete O1A C1 C2 O2 . . . 0 +DELk-O2 delete C1 C2 O2 HO2 . . . 0 +DELk-O2 change C1 C2 C3 C4 sp3_sp3_43 60.000 10.0 3 +DELk-O2 change C1 C2 O6 C6 sp3_sp3_119 60.000 10.0 3 + +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +DELk-O2 delete C2 O6 O2 C1 . + +data_mod_DEL-HO1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-HO1 delete HO1 . H H 0 +DEL-HO1 change O1 . O O2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-HO1 delete O1 HO1 single . . . . +DEL-HO1 change C1 O1 single 1.396 0.0113 1.396 0.0113 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-HO1 delete C1 O1 HO1 . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +DEL-HO1 delete C2 C1 O1 HO1 . . +DEL-HO1 delete O5 C1 O1 HO1 . . +DEL-HO1 delete H1 C1 O1 HO1 . . + +data_mod_DEL-HO2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-HO2 delete HO2 . H H 0 +DEL-HO2 change O2 . O O2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-HO2 delete O2 HO2 single . . . . +DEL-HO2 change C2 O2 single 1.448 0.0100 1.448 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-HO2 delete C2 O2 HO2 . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +DEL-HO2 delete C1 C2 O2 HO2 . . +DEL-HO2 delete C3 C2 O2 HO2 . . +DEL-HO2 delete H2 C2 O2 HO2 . . + +data_mod_DEL-HO3 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-HO3 delete HO3 . H H 0 +DEL-HO3 change O3 . O O2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-HO3 delete O3 HO3 single . . . . +DEL-HO3 change C3 O3 single 1.433 0.0151 1.433 0.0151 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-HO3 delete C3 O3 HO3 . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +DEL-HO3 delete C2 C3 O3 HO3 . . +DEL-HO3 delete C4 C3 O3 HO3 . . +DEL-HO3 delete H3 C3 O3 HO3 . . + +data_mod_DEL-HO6 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-HO6 delete HO6 . H H 0 +DEL-HO6 change O6 . O O2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-HO6 delete O6 HO6 single . . . . +DEL-HO6 change C6 O6 single 1.441 0.0183 1.441 0.0183 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-HO6 delete C6 O6 HO6 . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +DEL-HO6 delete C5 C6 O6 HO6 . . +DEL-HO6 delete H61 C6 O6 HO6 . . +DEL-HO6 delete H62 C6 O6 HO6 . . + +data_mod_DEL-HO8 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-HO8 delete HO8 . H H 0 +DEL-HO8 change O8 . O O2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-HO8 delete O8 HO8 single . . . . +DEL-HO8 change C8 O8 single 1.432 0.0179 1.432 0.0179 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-HO8 delete C8 O8 HO8 . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +DEL-HO8 delete C7 C8 O8 HO8 . . + +data_mod_DEL-HO7 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-HO7 delete HO7 . H H 0 +DEL-HO7 change O7 . O O2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-HO7 delete O7 HO7 single . . . . +DEL-HO7 change C7 O7 single 1.433 0.0181 1.433 0.0181 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-HO7 delete C7 O7 HO7 . . + +data_mod_DEL-HO4 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-HO4 delete HO4 . H H 0 +DEL-HO4 change O4 . O O2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-HO4 delete O4 HO4 single . . . . +DEL-HO4 change C4 O4 single 1.433 0.0151 1.433 0.0151 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-HO4 delete C4 O4 HO4 . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +DEL-HO4 delete C3 C4 O4 HO4 . . +DEL-HO4 delete C5 C4 O4 HO4 . . +DEL-HO4 delete H4 C4 O4 HO4 . . + +data_mod_DELk-HO4 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DELk-HO4 delete HO4 . H H 0 +DELk-HO4 change O4 . O O2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DELk-HO4 delete O4 HO4 single . . . . +DELk-HO4 change C4 O4 single 1.448 0.0181 1.448 0.0181 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DELk-HO4 delete C4 O4 HO4 . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +DELk-HO4 delete C3 C4 O4 HO4 . . + +data_mod_DEL-HO5 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-HO5 delete HO5 . H H 0 +DEL-HO5 change O5 . O O2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-HO5 delete O5 HO5 single . . . . +DEL-HO5 change C5 O5 single 1.433 0.0151 1.433 0.0151 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-HO5 delete C5 O5 HO5 . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +DEL-HO5 delete C4 C5 O5 HO5 . . + +data_mod_DEL-HD1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +DEL-HD1 delete HD1 . . . .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +DEL-HD1 change ND1 n/a . . END + +data_mod_DEL-HE2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +DEL-HE2 delete HE2 . . . .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +DEL-HE2 change NE2 n/a . . END + +data_mod_DEL-OXT +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-OXT delete OXT . O OC -1 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-OXT delete C OXT single . . . . +DEL-OXT change CA C single 1.526 0.010 1.526 0.010 +DEL-OXT change C O double 1.229 0.012 1.229 0.012 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-OXT delete CA C OXT . . +DEL-OXT delete O C OXT . . +DEL-OXT change CA C O 120.614 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +DEL-OXT delete plan-1 C 0.020 +DEL-OXT delete plan-1 CA 0.020 +DEL-OXT delete plan-1 O 0.020 +DEL-OXT delete plan-1 OXT 0.020 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +DEL-OXT delete O C CA N 0.000 10.0 + +data_mod_DEL-OXT1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-OXT1 delete OXT . O OC -1 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-OXT1 delete C OXT single . . . . +DEL-OXT1 change CA C single 1.526 0.010 1.526 0.010 +DEL-OXT1 change C O double 1.232 0.010 1.232 0.010 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-OXT1 delete CA C OXT . . +DEL-OXT1 delete O C OXT . . +DEL-OXT1 change CA C O 120.082 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +DEL-OXT1 delete plan-1 C 0.020 +DEL-OXT1 delete plan-1 CA 0.020 +DEL-OXT1 delete plan-1 O 0.020 +DEL-OXT1 delete plan-1 OXT 0.020 + +data_mod_DEL-HN1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-HN1 delete H2 . H H 0 +DEL-HN1 delete H3 . H H 0 +DEL-HN1 change N . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-HN1 delete N H2 single . . . . +DEL-HN1 delete N H3 single . . . . +DEL-HN1 change CA N single 1.453 0.010 1.453 0.010 +DEL-HN1 change N H single 0.914 0.010 1.036 0.016 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-HN1 delete CA N H2 . . +DEL-HN1 delete CA N H3 . . +DEL-HN1 delete H N H2 . . +DEL-HN1 delete H N H3 . . +DEL-HN1 delete H2 N H3 . . +DEL-HN1 change CA N H 118.729 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +DEL-HN1 delete C CA N H 180 10 + +data_mod_DEL-NMH +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-NMH delete H . H H 0 +DEL-NMH change N . N N 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-NMH delete N H single . . . . +DEL-NMH change N CN single 1.450 0.0200 1.450 0.0200 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-NMH delete CN N H . . +DEL-NMH delete CA N H . . +DEL-NMH change CN N CA 118.119 2.78 +DEL-NMH change N CA C 111.097 3.00 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +DEL-NMH change CN N CA C sp2_sp3_13 0.000 10.0 6 +DEL-NMH change CA N CN HN1 sp2_sp3_7 0.000 10.0 6 + +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +DEL-NMH delete N CA CN H . + +data_mod_DEL-HNP +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +DEL-HNP delete H . H H 0 +DEL-HNP delete H2 . H H 0 +DEL-HNP change N . N NH0 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +DEL-HNP delete N H single . . . . +DEL-HNP delete N H2 single . . . . +DEL-HNP change N CA single 1.459 0.0100 1.459 0.0100 +DEL-HNP change N CD single 1.472 0.0100 1.472 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +DEL-HNP delete CA N H . . +DEL-HNP delete CA N H2 . . +DEL-HNP delete CD N H . . +DEL-HNP delete CD N H2 . . +DEL-HNP delete H N H2 . . +DEL-HNP change CA N CD 112.597 1.50 +DEL-HNP change N CA C 113.251 1.50 +DEL-HNP change N CD CG 102.887 1.50 + +data_mod_SUImod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +SUImod1 delete H2 . H H 0 +SUImod1 delete H1 . H H 0 +SUImod1 change N . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +SUImod1 delete N H2 single . . . . +SUImod1 delete N H1 single . . . . +SUImod1 change N CA single 1.447 0.0100 1.447 0.0100 +SUImod1 change N H single 0.875 0.0126 1.016 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +SUImod1 delete CA N H2 . . +SUImod1 delete CA N H1 . . +SUImod1 delete H2 N H . . +SUImod1 delete H2 N H1 . . +SUImod1 delete H N H1 . . +SUImod1 change CA N H 119.750 2.24 +SUImod1 change N CA CB 114.845 1.50 +SUImod1 change N CA C1 111.533 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +SUImod1 delete CB CA N H2 . . . 3 + +data_mod_SUImod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +SUImod2 delete OXT . O OC -1 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +SUImod2 delete C OXT single . . . . +SUImod2 change C2A C single 1.516 0.0100 1.516 0.0100 +SUImod2 change C O double 1.221 0.0162 1.221 0.0162 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +SUImod2 delete C2A C OXT . . +SUImod2 delete O C OXT . . +SUImod2 change CG N2 C2A 123.734 2.62 +SUImod2 change C1 N2 C2A 123.734 2.62 +SUImod2 change N2 C2A C 112.256 3.00 +SUImod2 change C C2A H2A 105.836 3.00 +SUImod2 change C C2A H2B 105.836 3.00 +SUImod2 change H2A C2A H2B 108.644 3.00 +SUImod2 change C2A C O 121.567 3.00 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +SUImod2 delete plan-4 C 0.020 +SUImod2 delete plan-4 C2A 0.020 +SUImod2 delete plan-4 O 0.020 +SUImod2 delete plan-4 OXT 0.020 + +data_mod_SUG-b-L +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +SUG-b-L change C5 C4 O5 C6 negativ +SUG-b-L change C1 O1 O5 C2 positiv + +data_mod_SUG-a-D +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +SUG-a-D change C5 C4 O5 C6 positiv +SUG-a-D change C1 O1 O5 C2 negativ + +data_mod_SUG-b-D +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +SUG-b-D change C5 C4 O5 C6 positiv +SUG-b-D change C1 O1 O5 C2 positiv + +data_mod_SUG-a-L +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +SUG-a-L change C5 C4 O5 C6 negativ +SUG-a-L change C1 O1 O5 C2 negativ + +data_mod_O1MET +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +O1MET change O1 . . O2 .000 +O1MET delete HO1 . . . .000 +O1MET add . CM C CH3 .000 +O1MET add . HM1 H HCH .000 +O1MET add . HM2 H HGH .000 +O1MET add . HM3 H HCH .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +O1MET change O1 C1 . CM . +O1MET delete HO1 n/a . . . +O1MET add CM O1 . HM3 . +O1MET add HM1 CM . . . +O1MET add HM2 CM . . . +O1MET add HM3 CM . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +O1MET add O1 CM single 1.420 .020 1.420 .020 +O1MET add CM HM1 single 0.988 0.010 1.089 0.010 +O1MET add CM HM2 single 0.988 0.010 1.089 0.010 +O1MET add CM HM3 single 0.988 0.010 1.089 0.010 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +O1MET add C1 O1 CM 120.000 3.000 +O1MET add O1 CM HM1 109.470 3.000 +O1MET add O1 CM HM2 109.470 3.000 +O1MET add O1 CM HM3 109.470 3.000 +O1MET add HM2 CM HM1 109.470 3.000 +O1MET add HM3 CM HM1 109.470 3.000 +O1MET add HM3 CM HM2 109.470 3.000 + +data_mod_PEPT-D +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +PEPT-D change CA N CB C positiv + +data_mod_1MA +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +1MA change N1 . . NR6 .000 +1MA add . C1 C CH3 .000 +1MA add . H11 H HCH .000 +1MA add . H12 H HGH .000 +1MA add . H13 H HCH .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +1MA add C1 N1 . H13 . +1MA add H11 C1 . . . +1MA add H12 C1 . . . +1MA add H13 C1 . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +1MA add C1 N1 single 1.465 .020 1.465 .020 +1MA add C1 H11 single 0.988 0.010 1.089 0.010 +1MA add C1 H12 single 0.988 0.010 1.089 0.010 +1MA add C1 H13 single 0.988 0.010 1.089 0.010 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +1MA add N1 C1 H11 109.470 3.000 +1MA add N1 C1 H12 109.470 3.000 +1MA add N1 C1 H13 109.470 3.000 +1MA add H12 C1 H11 109.470 3.000 +1MA add H13 C1 H11 109.470 3.000 +1MA add H13 C1 H12 109.470 3.000 + +data_mod_1MG +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +1MG change N1 . . NR6 .000 +1MG add . C1A C CH3 .000 +1MG add . H1A1 H HCH .000 +1MG add . H1A2 H HGH .000 +1MG add . H1A3 H HCH .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +1MG add C1A N1 . H1A3 . +1MG add H1A1 C1A . . . +1MG add H1A2 C1A . . . +1MG add H1A3 C1A . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +1MG add C1A N1 single 1.465 .020 1.465 .020 +1MG add C1A H1A1 single 0.988 0.010 1.089 0.010 +1MG add C1A H1A2 single 0.988 0.010 1.089 0.010 +1MG add C1A H1A3 single 0.988 0.010 1.089 0.010 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +1MG add N1 C1A H1A1 109.470 3.000 +1MG add N1 C1A H1A2 109.470 3.000 +1MG add N1 C1A H1A3 109.470 3.000 +1MG add H1A2 C1A H1A1 109.470 3.000 +1MG add H1A3 C1A H1A1 109.470 3.000 +1MG add H1A3 C1A H1A2 109.470 3.000 + +data_mod_2MG +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +2MG change N2 . . NH1 .000 +2MG add . C2A C CH3 .000 +2MG add . H2A1 H HCH .000 +2MG add . H2A2 H HGH .000 +2MG add . H2A3 H HCH .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +2MG change N2 C2 . C2A . +2MG add C2A N2 . H2A3 . +2MG add H2A1 C2A . . . +2MG add H2A2 C2A . . . +2MG add H2A3 C2A . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +2MG add C2A N2 single 1.465 .020 1.465 .020 +2MG add C2A H2A1 single 0.988 0.010 1.089 0.010 +2MG add C2A H2A2 single 0.988 0.010 1.089 0.010 +2MG add C2A H2A3 single 0.988 0.010 1.089 0.010 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +2MG add C2 N2 C2A 115.000 3.000 +2MG add N2 C2A H2A1 109.470 3.000 +2MG add N2 C2A H2A2 109.470 3.000 +2MG add N2 C2A H2A3 109.470 3.000 +2MG add H2A2 C2A H2A1 109.470 3.000 +2MG add H2A3 C2A H2A1 109.470 3.000 +2MG add H2A3 C2A H2A2 109.470 3.000 + +data_mod_M2G +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +M2G change N2 . . N .000 +M2G add . C2A C CH3 .000 +M2G add . H2A1 H HCH .000 +M2G add . H2A2 H HGH .000 +M2G add . H2A3 H HCH .000 +M2G add . C2B C CH3 .000 +M2G add . H2B1 H HCH .000 +M2G add . H2B2 H HGH .000 +M2G add . H2B3 H HCH .000 +M2G delete H21 . . . .000 +M2G delete H22 . . . .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +M2G change N2 C2 . C2A . +M2G add C2A N2 . H2A3 . +M2G add H2A1 C2A . . . +M2G add H2A2 C2A . . . +M2G add H2A3 C2A . . . +M2G add C2B N2 . H2B3 . +M2G add H2B1 C2B . . . +M2G add H2B2 C2B . . . +M2G add H2B3 C2B . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +M2G add C2A N2 single 1.465 .020 1.465 .020 +M2G add C2A H2A1 single 0.988 0.010 1.089 0.010 +M2G add C2A H2A2 single 0.988 0.010 1.089 0.010 +M2G add C2A H2A3 single 0.988 0.010 1.089 0.010 +M2G add C2B N2 single 1.465 .020 1.465 .020 +M2G add C2B H2B1 single 0.988 0.010 1.089 0.010 +M2G add C2B H2B2 single 0.988 0.010 1.089 0.010 +M2G add C2B H2B3 single 0.988 0.010 1.089 0.010 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +M2G add C2 N2 C2A 118.000 3.000 +M2G add C2 N2 C2B 118.000 3.000 +M2G add C2A N2 C2B 124.000 3.000 +M2G add N2 C2A H2A1 109.470 3.000 +M2G add N2 C2A H2A2 109.470 3.000 +M2G add N2 C2A H2A3 109.470 3.000 +M2G add H2A2 C2A H2A1 109.470 3.000 +M2G add H2A3 C2A H2A1 109.470 3.000 +M2G add H2A3 C2A H2A2 109.470 3.000 +M2G add N2 C2B H2B1 109.470 3.000 +M2G add N2 C2B H2B2 109.470 3.000 +M2G add N2 C2B H2B3 109.470 3.000 +M2G add H2B2 C2B H2B1 109.470 3.000 +M2G add H2B3 C2B H2B1 109.470 3.000 +M2G add H2B3 C2B H2B2 109.470 3.000 + +data_mod_O2*MET +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +O2*MET change 'O2'' . . OC2 .000 +O2*MET delete 'HO2'' . . . .000 +O2*MET add . C2A C CH3 .000 +O2*MET add . H2A1 H HCH .000 +O2*MET add . H2A2 H HGH .000 +O2*MET add . H2A3 H HCH .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +O2*MET change 'O2'' 'C2'' . C2A . +O2*MET add C2A 'O2'' . H2A3 . +O2*MET add H2A1 C2A . . . +O2*MET add H2A2 C2A . . . +O2*MET add H2A3 C2A . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +O2*MET add 'O2'' C2A single 1.420 .020 1.420 .020 +O2*MET add C2A H2A1 single 0.988 0.010 1.089 0.010 +O2*MET add C2A H2A2 single 0.988 0.010 1.089 0.010 +O2*MET add C2A H2A3 single 0.988 0.010 1.089 0.010 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +O2*MET add 'C2'' 'O2'' C2A 120.000 3.000 +O2*MET add 'O2'' C2A H2A1 109.470 3.000 +O2*MET add 'O2'' C2A H2A2 109.470 3.000 +O2*MET add 'O2'' C2A H2A3 109.470 3.000 +O2*MET add H2A2 C2A H2A1 109.470 3.000 +O2*MET add H2A3 C2A H2A1 109.470 3.000 +O2*MET add H2A3 C2A H2A2 109.470 3.000 + +data_mod_C5MET +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +C5MET change C5 . . CR6 .000 +C5MET add . C5A C CH3 .000 +C5MET add . H5A1 H HCH .000 +C5MET add . H5A2 H HGH .000 +C5MET add . H5A3 H HCH .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +C5MET add C5A C5 . H5A3 . +C5MET add H5A1 C5A . . . +C5MET add H5A2 C5A . . . +C5MET add H5A3 C5A . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +C5MET add C5A C5 single 1.500 .020 1.500 .020 +C5MET add C5A H5A1 single 0.988 0.010 1.089 0.010 +C5MET add C5A H5A2 single 0.988 0.010 1.089 0.010 +C5MET add C5A H5A3 single 0.988 0.010 1.089 0.010 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +C5MET add C4 C5 C5A 122.000 3.000 +C5MET add C6 C5 C5A 118.000 3.000 +C5MET add C5 C5A H5A2 109.470 3.000 +C5MET add C5 C5A H5A3 109.470 3.000 +C5MET add H5A2 C5A H5A1 109.470 3.000 +C5MET add H5A3 C5A H5A1 109.470 3.000 +C5MET add H5A3 C5A H5A2 109.470 3.000 + +data_mod_N7MET +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +N7MET change N7 . . NR5 .000 +N7MET add . C7 C CH3 .000 +N7MET add . H71 H HCH .000 +N7MET add . H72 H HGH .000 +N7MET add . H73 H HCH .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +N7MET add C7 N7 . H73 . +N7MET add H71 C7 . . . +N7MET add H72 C7 . . . +N7MET add H73 C7 . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +N7MET add C7 N7 single 1.465 .020 1.465 .020 +N7MET add C7 H71 single 0.988 0.010 1.089 0.010 +N7MET add C7 H72 single 0.988 0.010 1.089 0.010 +N7MET add C7 H73 single 0.988 0.010 1.089 0.010 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +N7MET add C5 N7 C7 126.000 3.000 +N7MET add C8 N7 C7 126.000 3.000 +N7MET add N7 C7 H71 109.470 3.000 +N7MET add N7 C7 H72 109.470 3.000 +N7MET add N7 C7 H73 109.470 3.000 +N7MET add H72 C7 H71 109.470 3.000 +N7MET add H73 C7 H71 109.470 3.000 +N7MET add H73 C7 H72 109.470 3.000 + +data_mod_RNA-O2* +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +RNA-O2* delete 'O2'' . . . .000 +RNA-O2* delete 'HO2'' . . . .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +RNA-O2* delete 'O2'' n/a . . . +RNA-O2* delete 'HO2'' n/a . . . + +data_mod_XYS-O1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +XYS-O1 delete O1 . . . .000 +XYS-O1 delete HO1 . . . .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +XYS-O1 delete O1 n/a . . . +XYS-O1 delete HO1 n/a . . . + +data_mod_B2C +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +B2C change N N . NT3 -1.000 +B2C add . H1 H HNT3 0.000 +B2C add . H2 H HNT3 0.000 +B2C add . H3 H HNT3 0.000 +B2C delete H . . . .000 +B2C change C B B B .000 +B2C change O O1 O O .000 +B2C add . O2 O O .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +B2C change N n/a . CA START +B2C add H1 N . . . +B2C add H2 N . . . +B2C add H3 N . . . +B2C change B CA . . END +B2C change CA N . B . +B2C change O1 B . . . +B2C add O2 B . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +B2C add N H1 single 0.914 0.010 1.036 0.016 +B2C add N H2 single 0.914 0.010 1.036 0.016 +B2C add N H3 single 0.914 0.010 1.036 0.016 +B2C change N CA single 1.491 .021 1.491 .021 +B2C change B CA single 1.560 .020 1.560 .020 +B2C change B O1 deloc 1.480 .020 1.480 .020 +B2C add B O2 deloc 1.480 .020 1.480 .020 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +B2C add H2 N H3 109.470 3.000 +B2C add H3 N CA 109.470 3.000 +B2C add H2 N CA 109.470 3.000 +B2C add H1 N H2 109.470 3.000 +B2C add H1 N H3 109.470 3.000 +B2C add H1 N CA 109.470 3.000 +B2C add O1 B O2 112.000 3.000 +B2C change CA B O1 126.000 3.000 +B2C add CA B O2 126.000 3.000 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.id +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +B2C add hhb N CA B O2 .00 30.0 3 + +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +B2C change CA N CB B negativ + +data_mod_B2C_D +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +B2C_D change N N . NT3 -1.000 +B2C_D add . H1 H HNT3 0.000 +B2C_D add . H2 H HNT3 0.00 +B2C_D add . H3 H HNT3 0.00 +B2C_D delete H . . . .000 +B2C_D change C B B B .000 +B2C_D change O O1 O O .000 +B2C_D add . O2 O O .000 + +loop_ +_chem_mod_tree.mod_id +_chem_mod_tree.function +_chem_mod_tree.atom_id +_chem_mod_tree.atom_back +_chem_mod_tree.back_type +_chem_mod_tree.atom_forward +_chem_mod_tree.connect_type +B2C_D change N n/a . CA START +B2C_D add H1 N . . . +B2C_D add H2 N . . . +B2C_D add H3 N . . . +B2C_D change B CA . . END +B2C_D change CA N . B . +B2C_D change O1 B . . . +B2C_D add O2 B . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +B2C_D add N H1 single 0.914 0.010 1.036 0.016 +B2C_D add N H2 single 0.914 0.010 1.036 0.016 +B2C_D add N H3 single 0.914 0.010 1.036 0.016 +B2C_D change N CA single 1.491 .021 1.491 .021 +B2C_D change B CA single 1.560 .020 1.560 .020 +B2C_D change B O1 deloc 1.480 .020 1.480 .020 +B2C_D add B O2 deloc 1.480 .020 1.480 .020 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +B2C_D add H2 N H3 109.470 3.000 +B2C_D add H3 N CA 109.470 3.000 +B2C_D add H2 N CA 109.470 3.000 +B2C_D add H1 N H2 109.470 3.000 +B2C_D add H1 N H3 109.470 3.000 +B2C_D add H1 N CA 109.470 3.000 +B2C_D add O1 B O2 112.000 3.000 +B2C_D change CA B O1 126.000 3.000 +B2C_D add CA B O2 126.000 3.000 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.id +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +B2C_D add hhb N CA B O2 .00 30.0 3 + +loop_ +_chem_mod_chir.mod_id +_chem_mod_chir.function +_chem_mod_chir.atom_id_centre +_chem_mod_chir.atom_id_1 +_chem_mod_chir.atom_id_2 +_chem_mod_chir.atom_id_3 +_chem_mod_chir.new_volume_sign +B2C_D change CA N CB B positiv + +data_mod_RENAME + +data_mod_TERMINUS + +data_mod_DEL-HD22 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +DEL-HD22 delete HD22 . . . .000 + +data_mod_DEL-HG +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +DEL-HG delete HG . . . .000 + +data_mod_DEL-HG1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +DEL-HG1 delete HG1 . . . .000 + +data_mod_ACYmod +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +ACYmod delete H3 . H H 0 +ACYmod change CH3 . C CH2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +ACYmod delete CH3 H3 single . . . . +ACYmod change C CH3 single 1.529 0.0130 1.529 0.0130 +ACYmod change CH3 H1 single 0.977 0.0109 1.089 0.0100 +ACYmod change CH3 H2 single 0.977 0.0109 1.089 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +ACYmod delete C CH3 H3 . . +ACYmod delete H1 CH3 H3 . . +ACYmod delete H2 CH3 H3 . . +ACYmod change O C CH3 116.816 3.00 +ACYmod change OXT C CH3 116.816 3.00 +ACYmod change C CH3 H1 108.814 1.50 +ACYmod change C CH3 H2 108.814 1.50 +ACYmod change H1 CH3 H2 108.190 3.00 + +data_mod_IVAm1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +IVAm1 delete OXT . O OC -1 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +IVAm1 delete C OXT single . . . . +IVAm1 change CA C single 1.516 0.0100 1.516 0.0100 +IVAm1 change C O double 1.234 0.0183 1.234 0.0183 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +IVAm1 delete CA C OXT . . +IVAm1 delete O C OXT . . +IVAm1 change CB CA C 112.394 1.82 +IVAm1 change C CA HA1 109.131 1.50 +IVAm1 change C CA HA2 109.131 1.50 +IVAm1 change CA C O 122.046 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +IVAm1 delete plan-1 C 0.020 +IVAm1 delete plan-1 CA 0.020 +IVAm1 delete plan-1 O 0.020 +IVAm1 delete plan-1 OXT 0.020 + +data_mod_BOCm1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +BOCm1 delete O3 . O OH1 0 +BOCm1 delete H3 . H H 0 +BOCm1 change O2 . O O 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +BOCm1 delete C O3 single . . . . +BOCm1 delete O3 H3 single . . . . +BOCm1 change O1 C double 1.217 0.0100 1.217 0.0100 +BOCm1 change C O2 single 1.341 0.0114 1.341 0.0114 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +BOCm1 delete O1 C O3 . . +BOCm1 delete O2 C O3 . . +BOCm1 delete C O3 H3 . . +BOCm1 change O1 C O2 125.546 1.50 +BOCm1 change C O2 CT 120.869 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +BOCm1 delete O1 C O3 H3 . . + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +BOCm1 delete plan-1 C 0.020 +BOCm1 delete plan-1 O1 0.020 +BOCm1 delete plan-1 O2 0.020 +BOCm1 delete plan-1 O3 0.020 + +data_mod_NMEm1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +NMEm1 delete HN2 . H H 0 +NMEm1 change N . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +NMEm1 delete N HN2 single . . . . +NMEm1 change N C single 1.451 0.0100 1.451 0.0100 +NMEm1 change N HN1 single 0.871 0.0200 1.016 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +NMEm1 delete C N HN2 . . +NMEm1 delete HN1 N HN2 . . +NMEm1 change C N HN1 118.830 3.00 +NMEm1 change N C H1 109.501 1.50 +NMEm1 change N C H2 109.501 1.50 +NMEm1 change N C H3 109.501 1.50 + +data_mod_SNNmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +SNNmod1 delete HN . H H 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +SNNmod1 delete N1 HN single . . . . +SNNmod1 change N1 C single 1.383 0.0109 1.383 0.0109 +SNNmod1 change N1 C5 single 1.382 0.0100 1.382 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +SNNmod1 delete C N1 HN . . +SNNmod1 delete C5 N1 HN . . +SNNmod1 change C N1 C5 112.532 1.50 +SNNmod1 change N1 C CA 108.820 1.50 +SNNmod1 change N1 C O 125.193 1.71 +SNNmod1 change N1 C5 C4 108.523 1.50 +SNNmod1 change N1 C5 O5 124.084 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +SNNmod1 delete plan-1 C 0.020 +SNNmod1 delete plan-1 C5 0.020 +SNNmod1 delete plan-1 HN 0.020 +SNNmod1 delete plan-1 N1 0.020 + +data_mod_SNNmod +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +SNNmod delete H . H H 0 +SNNmod delete H2 . H H 0 +SNNmod change N1 . N NR15 0 +SNNmod change N . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +SNNmod delete N H single . . . . +SNNmod delete N H2 single . . . . +SNNmod change CA N single 1.447 0.0100 1.447 0.0100 +SNNmod change N H33 single 0.875 0.0126 1.016 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +SNNmod delete CA N H . . +SNNmod delete CA N H2 . . +SNNmod delete H N H2 . . +SNNmod delete H N H33 . . +SNNmod delete H2 N H33 . . +SNNmod change C CA N 111.533 1.50 +SNNmod change N CA C4 114.845 1.50 +SNNmod change N CA HA 108.330 1.50 +SNNmod change CA N H33 119.750 2.24 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +SNNmod delete C CA N H . . + +data_mod_TPNmodC +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +TPNmodC change O . . O 0.000 +TPNmodC delete OXT . . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +TPNmodC delete C OXT deloc . . . . +TPNmodC change C O double 1.220 0.020 1.220 0.020 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +TPNmodC delete OXT C O . . +TPNmodC delete "C5'" C OXT . . + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +TPNmodC delete plan-3 "C5'" . +TPNmodC delete plan-3 C . +TPNmodC delete plan-3 OXT . +TPNmodC delete plan-3 O . + +data_mod_TPNmodN +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +TPNmodN change N . . NH1 0.000 +TPNmodN delete H3 . . . . +TPNmodN delete H2 . . . . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +TPNmodN change "C2'" N . 1.450 0.020 1.450 0.020 +TPNmodN delete N H3 single . . . . +TPNmodN delete N H2 single . . . . +TPNmodN change N H . 0.914 0.010 1.036 0.016 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +TPNmodN change "C2'" N H 118.500 3.000 +TPNmodN delete "C2'" N H2 . . +TPNmodN delete "C2'" N H3 . . +TPNmodN delete H2 N H . . +TPNmodN delete H3 N H . . +TPNmodN delete H3 N H2 . . + +data_mod_ORN-NE +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +ORN-NE delete HE2 . H H 0 +ORN-NE change NE . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +ORN-NE delete NE HE2 single . . . . +ORN-NE change CG CD single 1.521 0.0200 1.521 0.0200 +ORN-NE change CD HD3 single 0.979 0.0175 1.089 0.0100 +ORN-NE change CD HD2 single 0.979 0.0175 1.089 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +ORN-NE delete CD NE HE2 . . +ORN-NE delete HE1 NE HE2 . . +ORN-NE change CB CG CD 112.025 3.00 +ORN-NE change CG CD NE 112.594 1.78 +ORN-NE change CG CD HD3 109.172 2.35 +ORN-NE change CG CD HD2 109.172 2.35 +ORN-NE change CD NE HE1 118.122 3.00 + +data_mod_HECmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +HECmod1 change CAC . . CH1 . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +HECmod1 change C3C CAC single 1.524 0.020 1.524 0.020 +HECmod1 change CAC HAC . 0.975 0.010 1.082 0.013 +HECmod1 change CAC CBC . 1.524 0.020 1.524 0.020 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +HECmod1 change C3C CAC HAC 108.340 3.000 +HECmod1 change C3C CAC CBC 111.000 3.000 +HECmod1 change HAC CAC CBC 108.340 3.000 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +HECmod1 delete plan-8 CBC . +HECmod1 delete plan-8 HAC . + +data_mod_HECmod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_partial_charge +HECmod2 change CAB . . CH1 . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +HECmod2 change C3B CAB single 1.524 0.020 1.524 0.020 +HECmod2 change CAB HAB . 0.975 0.010 1.082 0.013 +HECmod2 change CAB CBB . 1.524 0.020 1.524 0.020 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +HECmod2 change C3B CAB HAB 108.340 3.000 +HECmod2 change C3B CAB CBB 111.000 3.000 +HECmod2 change HAB CAB CBB 108.340 3.000 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +HECmod2 delete plan-7 CBB . +HECmod2 delete plan-7 HAB . + +data_mod_02Jmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +02Jmod1 delete OXT . O OC -1 +02Jmod1 change O1 . O O 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +02Jmod1 delete C OXT single . . . . +02Jmod1 change CA C single 1.485 0.0100 1.485 0.0100 +02Jmod1 change C O double 1.232 0.0107 1.232 0.0107 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +02Jmod1 delete CA C OXT . . +02Jmod1 delete O C OXT . . +02Jmod1 change CA C O 121.966 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +02Jmod1 change C5 C4 CA C const_sp2_sp2_2 180.000 0.0 2 +02Jmod1 change C CA N O1 const_sp2_sp2_6 180.000 0.0 2 +02Jmod1 change C4 CA C O sp2_sp2_15 0.000 5.0 2 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +02Jmod1 delete plan-2 CA 0.020 +02Jmod1 delete plan-2 C 0.020 +02Jmod1 delete plan-2 O 0.020 +02Jmod1 delete plan-2 OXT 0.020 + +data_mod_BMEmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +BMEmod1 delete HS2 . H HSH1 0 +BMEmod1 change S2 . S S2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +BMEmod1 delete S2 HS2 single . . . . +BMEmod1 change C2 S2 single 1.816 0.0107 1.816 0.0107 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +BMEmod1 delete C2 S2 HS2 . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +BMEmod1 delete C1 C2 S2 HS2 . . + +data_mod_CR8mod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +CR8mod1 delete OXT . O OC -1 +CR8mod1 change N3 . N NR5 0 +CR8mod1 change N22 . N NR15 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +CR8mod1 delete C3 OXT single . . . . +CR8mod1 change C3 O3 double 1.229 0.0100 1.229 0.0100 +CR8mod1 change CA3 HA31 single 0.979 0.0109 1.089 0.0100 +CR8mod1 change CA3 HA32 single 0.979 0.0109 1.089 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +CR8mod1 delete CA3 C3 OXT . . +CR8mod1 delete O3 C3 OXT . . +CR8mod1 change C2 N3 CA3 123.659 1.50 +CR8mod1 change C1 N3 CA3 129.208 1.50 +CR8mod1 change CA3 C3 O3 120.652 3.00 +CR8mod1 change N3 CA3 C3 111.504 3.00 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +CR8mod1 delete plan-10 C3 0.020 +CR8mod1 delete plan-10 CA3 0.020 +CR8mod1 delete plan-10 O3 0.020 +CR8mod1 delete plan-10 OXT 0.020 + +data_mod_CROmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +CROmod1 delete OXT . O OC -1 +CROmod1 change N3 . N NT 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +CROmod1 delete C3 OXT single . . . . +CROmod1 change CA3 C3 single 1.525 0.0112 1.525 0.0112 +CROmod1 change C3 O3 double 1.225 0.0118 1.225 0.0118 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +CROmod1 delete CA3 C3 OXT . . +CROmod1 delete OXT C3 O3 . . +CROmod1 change CA3 C3 O3 121.784 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +CROmod1 delete OXT C3 CA3 N3 . . + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +CROmod1 delete plan-6 C3 0.020 +CROmod1 delete plan-6 CA3 0.020 +CROmod1 delete plan-6 O3 0.020 +CROmod1 delete plan-6 OXT 0.020 +CROmod1 delete plan-7 CA2 0.020 +CROmod1 delete plan-7 CB2 0.020 +CROmod1 delete plan-7 CG2 0.020 +CROmod1 delete plan-7 HB2 0.020 +CROmod1 delete plan-1 CB2 0.020 +CROmod1 delete plan-1 CD1 0.020 +CROmod1 delete plan-1 CD2 0.020 +CROmod1 delete plan-1 CE1 0.020 +CROmod1 delete plan-1 CE2 0.020 +CROmod1 delete plan-1 CG2 0.020 +CROmod1 delete plan-1 CZ 0.020 +CROmod1 delete plan-1 HD1 0.020 +CROmod1 delete plan-1 HD2 0.020 +CROmod1 delete plan-1 HE1 0.020 +CROmod1 delete plan-1 HE2 0.020 +CROmod1 delete plan-1 OH 0.020 + +data_mod_CYCmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +CYCmod1 delete HAC2 . H H 0 +CYCmod1 change NB . N NR15 0 +CYCmod1 change NC . N NR15 0 +CYCmod1 change CAC . C CH1 0 +CYCmod1 change ND . N NR15 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +CYCmod1 delete CAC HAC2 single . . . . + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +CYCmod1 delete C3C CAC HAC2 . . +CYCmod1 delete CBC CAC HAC2 . . +CYCmod1 delete HAC1 CAC HAC2 . . +CYCmod1 change C1C C2C C3C 103.889 3.00 +CYCmod1 change C3C C2C CMC 114.019 3.00 +CYCmod1 change C3C C2C H2C 109.899 3.00 +CYCmod1 change C2C C3C C4C 103.889 3.00 +CYCmod1 change C2C C3C H3C 109.899 3.00 +CYCmod1 change CAC C3C H3C 108.714 2.67 +CYCmod1 change NC C4C C3C 108.238 2.80 +CYCmod1 change C3C CAC CBC 112.891 3.00 +CYCmod1 change CBC CAC HAC1 108.988 3.00 +CYCmod1 change CAC CBC HBC1 109.511 1.50 +CYCmod1 change CAC CBC HBC2 109.511 1.50 +CYCmod1 change CAC CBC HBC3 109.511 1.50 + +data_mod_FADmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +FADmod1 delete HM83 . H H 0 +FADmod1 change C8M . C CH2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +FADmod1 delete C8M HM83 single . . . . +FADmod1 change C7 C8 single 1.401 0.0100 1.401 0.0100 +FADmod1 change C8 C8M single 1.516 0.0100 1.516 0.0100 +FADmod1 change C8 C9 double 1.377 0.0162 1.377 0.0162 +FADmod1 change C8M HM81 single 0.982 0.0200 1.089 0.0100 +FADmod1 change C8M HM82 single 0.982 0.0200 1.089 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +FADmod1 delete C8 C8M HM83 . . +FADmod1 delete HM81 C8M HM83 . . +FADmod1 delete HM82 C8M HM83 . . +FADmod1 change C7 C8 C8M 120.426 2.23 +FADmod1 change C8M C8 C9 120.074 3.00 + +data_mod_PEBmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +PEBmod1 delete HAA2 . H H 0 +PEBmod1 change NC . N NR15 0 +PEBmod1 change ND . N NR15 0 +PEBmod1 change NA . N NR15 0 +PEBmod1 change CAA . C CH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +PEBmod1 delete CAA HAA2 single . . . . + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +PEBmod1 delete C3A CAA HAA2 . . +PEBmod1 delete CBA CAA HAA2 . . +PEBmod1 delete HAA1 CAA HAA2 . . +PEBmod1 change C1A C2A C3A 103.889 3.00 +PEBmod1 change C3A C2A CMA 114.019 3.00 +PEBmod1 change C3A C2A H2A1 109.899 3.00 +PEBmod1 change C2A C3A C4A 103.889 3.00 +PEBmod1 change C2A C3A H3A1 109.899 3.00 +PEBmod1 change CAA C3A H3A1 108.714 2.67 +PEBmod1 change NA C4A C3A 109.147 2.80 +PEBmod1 change C3A C4A CHA 124.214 1.50 +PEBmod1 change CAA CBA HBA1 109.511 1.50 +PEBmod1 change CAA CBA HBA2 109.511 1.50 +PEBmod1 change CAA CBA HBA3 109.511 1.50 +PEBmod1 change C3A CAA CBA 112.891 3.00 +PEBmod1 change CBA CAA HAA1 108.988 3.00 + +data_mod_HISmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +HISmod1 delete HD1 . H H 0 +HISmod1 change ND1 . N NR5 1 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +HISmod1 delete ND1 HD1 single . . . . +HISmod1 change CB CG single 1.491 0.0100 1.491 0.0100 +HISmod1 change CG ND1 single 1.352 0.0200 1.352 0.0200 +HISmod1 change CG CD2 double 1.357 0.0100 1.357 0.0100 +HISmod1 change ND1 CE1 double 1.351 0.0200 1.351 0.0200 +HISmod1 change CE1 HE1 single 0.939 0.0134 1.082 0.0130 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +HISmod1 delete CG ND1 HD1 . . +HISmod1 delete CE1 ND1 HD1 . . +HISmod1 change CB CG ND1 123.044 1.50 +HISmod1 change CG CD2 HD2 126.231 1.50 +HISmod1 change ND1 CE1 HE1 125.433 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +HISmod1 delete plan-1 CB 0.020 +HISmod1 delete plan-1 CD2 0.020 +HISmod1 delete plan-1 CE1 0.020 +HISmod1 delete plan-1 CG 0.020 +HISmod1 delete plan-1 HD1 0.020 +HISmod1 delete plan-1 HD2 0.020 +HISmod1 delete plan-1 HE1 0.020 +HISmod1 delete plan-1 HE2 0.020 +HISmod1 delete plan-1 ND1 0.020 +HISmod1 delete plan-1 NE2 0.020 + +data_mod_FADmod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +FADmod2 delete HM83 . H H 0 +FADmod2 change C8M . C CH2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +FADmod2 delete C8M HM83 single . . . . +FADmod2 change C7 C8 single 1.398 0.0119 1.398 0.0119 +FADmod2 change C8 C8M single 1.514 0.0100 1.514 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +FADmod2 delete C8 C8M HM83 . . +FADmod2 delete HM81 C8M HM83 . . +FADmod2 delete HM82 C8M HM83 . . +FADmod2 change C7 C8 C8M 120.918 3.00 +FADmod2 change C8M C8 C9 119.582 3.00 + +data_mod_HISmod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +HISmod2 delete HE2 . H H 0 +HISmod2 change NE2 . N NR5 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +HISmod2 delete NE2 HE2 single . . . . +HISmod2 change CG CD2 double 1.366 0.0178 1.366 0.0178 +HISmod2 change ND1 CE1 double 1.344 0.0200 1.344 0.0200 +HISmod2 change CE1 NE2 single 1.322 0.0100 1.322 0.0100 +HISmod2 change CD2 HD2 single 0.949 0.0120 1.082 0.0130 +HISmod2 change CE1 HE1 single 0.939 0.0134 1.082 0.0130 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +HISmod2 delete CD2 NE2 HE2 . . +HISmod2 delete CE1 NE2 HE2 . . +HISmod2 change NE2 CD2 HD2 125.717 1.62 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +HISmod2 delete plan-1 CB 0.020 +HISmod2 delete plan-1 CD2 0.020 +HISmod2 delete plan-1 CE1 0.020 +HISmod2 delete plan-1 CG 0.020 +HISmod2 delete plan-1 HD1 0.020 +HISmod2 delete plan-1 HD2 0.020 +HISmod2 delete plan-1 HE1 0.020 +HISmod2 delete plan-1 HE2 0.020 +HISmod2 delete plan-1 ND1 0.020 +HISmod2 delete plan-1 NE2 0.020 + +data_mod_FADmod3 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +FADmod3 delete HM83 . H H 0 +FADmod3 change C8M . C CH2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +FADmod3 delete C8M HM83 single . . . . +FADmod3 change C7 C8 single 1.398 0.0119 1.398 0.0119 +FADmod3 change C8 C8M single 1.514 0.0100 1.514 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +FADmod3 delete C8 C8M HM83 . . +FADmod3 delete HM81 C8M HM83 . . +FADmod3 delete HM82 C8M HM83 . . +FADmod3 change C7 C8 C8M 120.918 3.00 +FADmod3 change C8M C8 C9 119.582 3.00 + +data_mod_GTPmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +GTPmod1 delete "HO3'" . H H 0 +GTPmod1 change "O3'" . O O2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +GTPmod1 delete "O3'" "HO3'" single . . . . + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +GTPmod1 delete "C3'" "O3'" "HO3'" . . +GTPmod1 change "C5'" "C4'" "C3'" 114.817 2.32 +GTPmod1 change "C3'" "C4'" "H4'" 109.150 1.50 +GTPmod1 change "C2'" "C3'" "H3'" 110.368 2.92 +GTPmod1 change "C3'" "C2'" "H2'" 110.368 2.92 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +GTPmod1 delete "C4'" "C3'" "O3'" "HO3'" . . . 0 + +data_mod_GYCmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +GYCmod1 delete OXT . O OC -1 +GYCmod1 change N3 . N NR5 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +GYCmod1 delete C3 OXT single . . . . +GYCmod1 change CA3 C3 single 1.525 0.0112 1.525 0.0112 +GYCmod1 change C3 O3 double 1.225 0.0118 1.225 0.0118 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +GYCmod1 delete CA3 C3 OXT . . +GYCmod1 delete O3 C3 OXT . . +GYCmod1 change CA3 C3 O3 121.784 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +GYCmod1 delete plan-6 C3 0.020 +GYCmod1 delete plan-6 CA3 0.020 +GYCmod1 delete plan-6 O3 0.020 +GYCmod1 delete plan-6 OXT 0.020 +GYCmod1 delete plan-5 CA2 0.020 +GYCmod1 delete plan-5 CB2 0.020 +GYCmod1 delete plan-5 CG2 0.020 +GYCmod1 delete plan-5 HB2 0.020 +GYCmod1 delete plan-1 CB2 0.020 +GYCmod1 delete plan-1 CD1 0.020 +GYCmod1 delete plan-1 CD2 0.020 +GYCmod1 delete plan-1 CE1 0.020 +GYCmod1 delete plan-1 CE2 0.020 +GYCmod1 delete plan-1 CG2 0.020 +GYCmod1 delete plan-1 CZ 0.020 +GYCmod1 delete plan-1 HD1 0.020 +GYCmod1 delete plan-1 HD2 0.020 +GYCmod1 delete plan-1 HE1 0.020 +GYCmod1 delete plan-1 HE2 0.020 +GYCmod1 delete plan-1 OH 0.020 + +data_mod_HEMmod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +HEMmod2 change CAB . C CH1 0 +HEMmod2 change CBB . C CH3 0 +HEMmod2 add . H33 H H . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +HEMmod2 change C3B CAB single 1.505 0.0154 1.505 0.0154 +HEMmod2 change CAB CBB single 1.512 0.0105 1.512 0.0105 +HEMmod2 change CAB HAB single 0.975 0.010 1.082 0.013 +HEMmod2 add CBB H33 single 0.975 0.010 1.082 0.013 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +HEMmod2 change C3B CAB CBB 111.339 2.21 +HEMmod2 change C3B CAB HAB 108.716 1.64 +HEMmod2 change CBB CAB HAB 108.681 1.50 +HEMmod2 change CAB CBB HBBA 109.47 3.000 +HEMmod2 change CAB CBB HBB 109.47 3.000 +HEMmod2 change HBBA CBB HBB 109.47 3.000 +HEMmod2 add CAB CBB H33 109.528 1.50 +HEMmod2 add HBB CBB H33 109.399 1.50 +HEMmod2 add HBBA CBB H33 109.399 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.id +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +HEMmod2 change sp2_sp3_new2 C2B C3B CAB CBB -90.000 10.00 6 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +HEMmod2 delete plan-8 CAB 0.020 +HEMmod2 delete plan-8 C3B 0.020 +HEMmod2 delete plan-8 CBB 0.020 +HEMmod2 delete plan-8 HAB 0.020 +HEMmod2 delete plan-8 HBB 0.020 +HEMmod2 delete plan-8 HBBA 0.020 + +data_mod_HEMmod3 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +HEMmod3 change CAC . C CH1 0 +HEMmod3 change CBC . C CH3 0 +HEMmod3 add . H34 H H . + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +HEMmod3 change C3C CAC single 1.505 0.0154 1.505 0.0154 +HEMmod3 change CAC CBC single 1.512 0.0105 1.512 0.0105 +HEMmod3 change CAC HAC single 0.975 0.010 1.082 0.013 +HEMmod3 add CBC H34 single 0.975 0.010 1.082 0.013 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +HEMmod3 change C3C CAC CBC 111.339 2.21 +HEMmod3 change C3C CAC HAC 108.716 1.64 +HEMmod3 change CBC CAC HAC 108.681 1.50 +HEMmod3 change CAC CBC HBCA 109.47 3.000 +HEMmod3 change CAC CBC HBC 109.47 3.000 +HEMmod3 change HBCA CBC HBC 109.47 3.000 +HEMmod3 add CAC CBC H34 109.528 1.50 +HEMmod3 add HBC CBC H34 109.399 1.50 +HEMmod3 add HBCA CBC H34 109.399 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.id +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +HEMmod3 change sp2_sp3_new3 C2C C3C CAC CBC -90.000 10.00 6 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +HEMmod3 delete plan-10 CAC 0.020 +HEMmod3 delete plan-10 C3C 0.020 +HEMmod3 delete plan-10 CBC 0.020 +HEMmod3 delete plan-10 HAC 0.020 +HEMmod3 delete plan-10 HBC 0.020 +HEMmod3 delete plan-10 HBCA 0.020 + +data_mod_TYRmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +TYRmod1 delete HB3 . H H 0 +TYRmod1 change CB . C CH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +TYRmod1 delete CB HB3 single . . . . +TYRmod1 change CA C single 1.533 0.0111 1.533 0.0111 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +TYRmod1 delete CA CB HB3 . . +TYRmod1 delete CG CB HB3 . . +TYRmod1 delete HB3 CB HB2 . . +TYRmod1 change N CA CB 113.399 3.00 +TYRmod1 change CA C O 117.156 1.94 +TYRmod1 change CA C OXT 117.156 1.94 +TYRmod1 change CA CB CG 113.308 3.00 +TYRmod1 change CA CB HB2 106.713 1.50 +TYRmod1 change CG CB HB2 107.067 3.00 +TYRmod1 change CB CG CD1 120.731 3.00 +TYRmod1 change CB CG CD2 120.731 3.00 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +TYRmod1 change N CA CB CG sp3_sp3_28 180.000 10.0 3 +TYRmod1 change CD1 CG CB CA sp2_sp3_19 150.000 10.0 6 + +data_mod_HISmod3 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +HISmod3 delete HE2 . H H 0 +HISmod3 change NE2 . N NR5 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +HISmod3 delete NE2 HE2 single . . . . +HISmod3 change CG CD2 double 1.364 0.0129 1.364 0.0129 +HISmod3 change ND1 CE1 double 1.351 0.0200 1.351 0.0200 +HISmod3 change CD2 NE2 single 1.376 0.0100 1.376 0.0100 +HISmod3 change CE1 NE2 single 1.338 0.0162 1.338 0.0162 +HISmod3 change CD2 HD2 single 0.947 0.0141 1.082 0.0130 +HISmod3 change CE1 HE1 single 0.928 0.0133 1.082 0.0130 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +HISmod3 delete CD2 NE2 HE2 . . +HISmod3 delete CE1 NE2 HE2 . . +HISmod3 change CG ND1 CE1 108.905 3.00 +HISmod3 change CG CD2 NE2 108.374 2.83 +HISmod3 change CG CD2 HD2 126.805 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +HISmod3 delete plan-1 CB 0.020 +HISmod3 delete plan-1 CD2 0.020 +HISmod3 delete plan-1 CE1 0.020 +HISmod3 delete plan-1 CG 0.020 +HISmod3 delete plan-1 HD1 0.020 +HISmod3 delete plan-1 HD2 0.020 +HISmod3 delete plan-1 HE1 0.020 +HISmod3 delete plan-1 HE2 0.020 +HISmod3 delete plan-1 ND1 0.020 +HISmod3 delete plan-1 NE2 0.020 + +data_mod_TYRmod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +TYRmod2 delete HE2 . H H 0 +TYRmod2 change CE2 . C CR6 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +TYRmod2 delete CE2 HE2 single . . . . +TYRmod2 change CG CD2 single 1.374 0.0100 1.374 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +TYRmod2 delete CD2 CE2 HE2 . . +TYRmod2 delete CZ CE2 HE2 . . +TYRmod2 change CB CG CD2 121.348 2.28 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +TYRmod2 delete plan-1 CB 0.020 +TYRmod2 delete plan-1 CD1 0.020 +TYRmod2 delete plan-1 CD2 0.020 +TYRmod2 delete plan-1 CE1 0.020 +TYRmod2 delete plan-1 CE2 0.020 +TYRmod2 delete plan-1 CG 0.020 +TYRmod2 delete plan-1 CZ 0.020 +TYRmod2 delete plan-1 HD1 0.020 +TYRmod2 delete plan-1 HD2 0.020 +TYRmod2 delete plan-1 HE1 0.020 +TYRmod2 delete plan-1 HE2 0.020 +TYRmod2 delete plan-1 OH 0.020 + +data_mod_IASmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +IASmod1 delete OD2 . O OC -1 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +IASmod1 delete CG OD2 single . . . . +IASmod1 change CB CG single 1.508 0.0116 1.508 0.0116 +IASmod1 change CG OD1 double 1.229 0.0102 1.229 0.0102 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +IASmod1 delete CB CG OD2 . . +IASmod1 delete OD1 CG OD2 . . +IASmod1 change CB CG OD1 121.290 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +IASmod1 delete plan-2 CB 0.020 +IASmod1 delete plan-2 CG 0.020 +IASmod1 delete plan-2 OD1 0.020 +IASmod1 delete plan-2 OD2 0.020 + +data_mod_LYSmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +LYSmod1 delete HZ2 . H H 0 +LYSmod1 delete HZ3 . H H 0 +LYSmod1 change NZ . N NT1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +LYSmod1 delete NZ HZ2 single . . . . +LYSmod1 delete NZ HZ3 single . . . . +LYSmod1 change CE NZ single 1.468 0.0134 1.468 0.0134 +LYSmod1 change NZ HZ1 single 0.914 0.010 1.036 0.016 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +LYSmod1 delete CE NZ HZ2 . . +LYSmod1 delete CE NZ HZ3 . . +LYSmod1 delete HZ1 NZ HZ2 . . +LYSmod1 delete HZ1 NZ HZ3 . . +LYSmod1 delete HZ2 NZ HZ3 . . +LYSmod1 change CE NZ HZ1 111.861 3.00 + +data_mod_CYSmod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +CYSmod2 delete HG . H HSH1 0 +CYSmod2 change SG . S S2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +CYSmod2 delete SG HG single . . . . +CYSmod2 change CB SG single 1.805 0.0100 1.805 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +CYSmod2 delete CB SG HG . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +CYSmod2 delete CA CB SG HG . . + +data_mod_LYSmod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +LYSmod2 delete HZ1 . H H 0 +LYSmod2 delete HZ2 . H H 0 +LYSmod2 delete HZ3 . H H 0 +LYSmod2 change NZ . N N 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +LYSmod2 delete NZ HZ1 single . . . . +LYSmod2 delete NZ HZ2 single . . . . +LYSmod2 delete NZ HZ3 single . . . . +LYSmod2 change CE NZ single 1.480 0.0168 1.480 0.0168 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +LYSmod2 delete CE NZ HZ1 . . +LYSmod2 delete CE NZ HZ2 . . +LYSmod2 delete CE NZ HZ3 . . +LYSmod2 delete HZ1 NZ HZ2 . . +LYSmod2 delete HZ1 NZ HZ3 . . +LYSmod2 delete HZ2 NZ HZ3 . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +LYSmod2 delete CD CE NZ HZ3 . . + +data_mod_RETmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +RETmod1 delete O1 . O O 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +RETmod1 delete C15 O1 double . . . . +RETmod1 change C14 C15 single 1.475 0.0179 1.475 0.0179 +RETmod1 change C15 H15 single 0.945 0.0154 1.082 0.0130 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +RETmod1 delete C14 C15 O1 . . +RETmod1 delete O1 C15 H15 . . +RETmod1 change C14 C15 H15 119.875 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +RETmod1 delete C13 C14 C15 O1 . . + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +RETmod1 delete plan-11 C14 0.020 +RETmod1 delete plan-11 C15 0.020 +RETmod1 delete plan-11 H15 0.020 +RETmod1 delete plan-11 O1 0.020 + +data_mod_LYSmod3 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +LYSmod3 delete HZ2 . H H 0 +LYSmod3 delete HZ3 . H H 0 +LYSmod3 change NZ . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +LYSmod3 delete NZ HZ2 single . . . . +LYSmod3 delete NZ HZ3 single . . . . +LYSmod3 change CE NZ single 1.456 0.0109 1.456 0.0109 +LYSmod3 change NZ HZ1 single 0.914 0.010 1.036 0.016 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +LYSmod3 delete CE NZ HZ2 . . +LYSmod3 delete CE NZ HZ3 . . +LYSmod3 delete HZ1 NZ HZ2 . . +LYSmod3 delete HZ1 NZ HZ3 . . +LYSmod3 delete HZ2 NZ HZ3 . . +LYSmod3 change CE NZ HZ1 118.241 1.90 + +data_mod_ASNmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +ASNmod1 delete ND2 . N NH2 0 +ASNmod1 delete HD21 . H H 0 +ASNmod1 delete HD22 . H H 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +ASNmod1 delete CG ND2 single . . . . +ASNmod1 delete ND2 HD21 single . . . . +ASNmod1 delete ND2 HD22 single . . . . +ASNmod1 change CB CG single 1.508 0.0116 1.508 0.0116 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +ASNmod1 delete CB CG ND2 . . +ASNmod1 delete OD1 CG ND2 . . +ASNmod1 delete CG ND2 HD21 . . +ASNmod1 delete CG ND2 HD22 . . +ASNmod1 delete HD21 ND2 HD22 . . +ASNmod1 change CB CG OD1 121.400 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +ASNmod1 delete CB CG ND2 HD21 . . + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +ASNmod1 delete plan-2 CB 0.020 +ASNmod1 delete plan-2 CG 0.020 +ASNmod1 delete plan-2 ND2 0.020 +ASNmod1 delete plan-2 OD1 0.020 +ASNmod1 delete plan-3 CG 0.020 +ASNmod1 delete plan-3 HD21 0.020 +ASNmod1 delete plan-3 HD22 0.020 +ASNmod1 delete plan-3 ND2 0.020 + +data_mod_MDOmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +MDOmod1 delete OXT . O OC -1 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +MDOmod1 delete C3 OXT single . . . . +MDOmod1 change CA3 C3 single 1.525 0.0112 1.525 0.0112 +MDOmod1 change C3 O3 double 1.225 0.0118 1.225 0.0118 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +MDOmod1 delete CA3 C3 OXT . . +MDOmod1 delete O3 C3 OXT . . +MDOmod1 change CA3 C3 O3 121.784 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +MDOmod1 delete plan-6 C3 0.020 +MDOmod1 delete plan-6 CA3 0.020 +MDOmod1 delete plan-6 O3 0.020 +MDOmod1 delete plan-6 OXT 0.020 +MDOmod1 delete plan-4 CA2 0.020 +MDOmod1 delete plan-4 CB2 0.020 +MDOmod1 delete plan-4 HB21 0.020 +MDOmod1 delete plan-4 HB22 0.020 +MDOmod1 delete plan-4 CA2 0.020 +MDOmod1 delete plan-4 CB2 0.020 +MDOmod1 delete plan-4 HB21 0.020 +MDOmod1 delete plan-4 HB22 0.020 + +data_mod_METmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +METmod1 change SD . S S3 1 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +METmod1 change CG SD single 1.808 0.0100 1.808 0.0100 +METmod1 change CE HE3 single 0.967 0.0100 1.089 0.0100 +METmod1 change CE HE2 single 0.967 0.0100 1.089 0.0100 +METmod1 change CE HE1 single 0.967 0.0100 1.089 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +METmod1 change CA CB CG 114.058 2.21 +METmod1 change CG CB HB3 108.377 2.40 +METmod1 change CG CB HB2 108.377 2.40 +METmod1 change CB CG SD 110.122 1.50 +METmod1 change CB CG HG3 108.661 3.00 +METmod1 change CB CG HG2 108.661 3.00 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +METmod1 change CA CB CG SD sp3_sp3_19 180.000 10.0 3 +METmod1 change CB CG SD CE sp3_sp3_28 180.000 10.0 3 + +data_mod_TYRmod3 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +TYRmod3 delete HE1 . H H 0 +TYRmod3 change CE1 . C CR6 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +TYRmod3 delete CE1 HE1 single . . . . +TYRmod3 change CE1 CZ double 1.395 0.0152 1.395 0.0152 +TYRmod3 change CD1 HD1 single 0.940 0.0104 1.082 0.0130 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +TYRmod3 delete CD1 CE1 HE1 . . +TYRmod3 delete CZ CE1 HE1 . . +TYRmod3 change CB CG CD1 121.186 2.28 +TYRmod3 change CG CD1 HD1 119.873 2.79 +TYRmod3 change CD1 CE1 CZ 119.634 2.58 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +TYRmod3 change CB CG CD1 CE1 const_sp2_sp2_3 180.000 0.0 2 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +TYRmod3 delete plan-1 CB 0.020 +TYRmod3 delete plan-1 CD1 0.020 +TYRmod3 delete plan-1 CD2 0.020 +TYRmod3 delete plan-1 CE1 0.020 +TYRmod3 delete plan-1 CE2 0.020 +TYRmod3 delete plan-1 CG 0.020 +TYRmod3 delete plan-1 CZ 0.020 +TYRmod3 delete plan-1 HD1 0.020 +TYRmod3 delete plan-1 HD2 0.020 +TYRmod3 delete plan-1 HE1 0.020 +TYRmod3 delete plan-1 HE2 0.020 +TYRmod3 delete plan-1 OH 0.020 + +data_mod_NRQmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +NRQmod1 delete OXT . O OC -1 +NRQmod1 change N3 . N NT 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +NRQmod1 delete C3 OXT single . . . . +NRQmod1 change C3 O3 double 1.225 0.0118 1.225 0.0118 +NRQmod1 change CA3 C3 single 1.525 0.0112 1.525 0.0112 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +NRQmod1 delete OXT C3 O3 . . +NRQmod1 delete OXT C3 CA3 . . +NRQmod1 change O3 C3 CA3 121.784 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +NRQmod1 delete OXT C3 CA3 N3 . . + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +NRQmod1 delete plan-8 C3 0.020 +NRQmod1 delete plan-8 CA3 0.020 +NRQmod1 delete plan-8 O3 0.020 +NRQmod1 delete plan-8 OXT 0.020 +NRQmod1 delete plan-4 CA2 0.020 +NRQmod1 delete plan-4 CB2 0.020 +NRQmod1 delete plan-4 CG2 0.020 +NRQmod1 delete plan-4 HB2 0.020 +NRQmod1 delete plan-1 CB2 0.020 +NRQmod1 delete plan-1 CD1 0.020 +NRQmod1 delete plan-1 CD2 0.020 +NRQmod1 delete plan-1 CE1 0.020 +NRQmod1 delete plan-1 CE2 0.020 +NRQmod1 delete plan-1 CG2 0.020 +NRQmod1 delete plan-1 CZ 0.020 +NRQmod1 delete plan-1 HD1 0.020 +NRQmod1 delete plan-1 HD2 0.020 +NRQmod1 delete plan-1 HE1 0.020 +NRQmod1 delete plan-1 HE2 0.020 +NRQmod1 delete plan-1 OH 0.020 + +data_mod_PJEmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +PJEmod1 delete OXT . O OC -1 +PJEmod1 change N6 . N NR15 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +PJEmod1 delete C OXT single . . . . +PJEmod1 change C O double 1.205 0.0123 1.205 0.0123 +PJEmod1 change C21 C single 1.476 0.0119 1.476 0.0119 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +PJEmod1 delete O C OXT . . +PJEmod1 delete OXT C C21 . . +PJEmod1 change O C C21 125.479 1.98 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +PJEmod1 change C20 C21 C O sp2_sp2_26 0.000 5.0 2 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +PJEmod1 delete plan-3 C21 0.020 +PJEmod1 delete plan-3 C 0.020 +PJEmod1 delete plan-3 OXT 0.020 +PJEmod1 delete plan-3 O 0.020 + +data_mod_010mod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +010mod1 delete HO . H H 0 +010mod1 change O . O O 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +010mod1 delete O HO single . . . . +010mod1 change C O single 1.453 0.0131 1.453 0.0131 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +010mod1 delete C O HO . . +010mod1 change O C C6 109.553 3.00 +010mod1 change O C H 109.516 2.13 +010mod1 change O C HA 109.516 2.13 +010mod1 change H C HA 108.266 2.50 +010mod1 change C C6 C1 120.643 1.98 +010mod1 change C C6 C5 120.648 1.98 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +010mod1 delete C6 C O HO . . . 0 + +data_mod_PJEmod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +PJEmod2 change C20 . C CH1 0 +PJEmod2 change C21 . C CH2 0 +PJEmod2 change N6 . N NR15 0 +PJEmod2 add . H42 H H 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +PJEmod2 change C21 C single 1.518 0.0135 1.518 0.0135 +PJEmod2 change C20 C21 single 1.520 0.0124 1.520 0.0124 +PJEmod2 change CA C25 single 1.529 0.0196 1.529 0.0196 +PJEmod2 change CA C20 single 1.535 0.0109 1.535 0.0109 +PJEmod2 change CA N single 1.473 0.0145 1.473 0.0145 +PJEmod2 change CA HA single 0.986 0.0200 1.089 0.0100 +PJEmod2 change C20 H15 single 0.992 0.0200 1.089 0.0100 +PJEmod2 change C21 H4 single 0.980 0.0157 1.089 0.0100 +PJEmod2 add C21 H42 single 0.980 0.0157 1.089 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +PJEmod2 change C25 CA C20 110.837 3.00 +PJEmod2 change C25 CA N 110.727 3.00 +PJEmod2 change C25 CA HA 107.635 1.50 +PJEmod2 change C20 CA N 111.845 3.00 +PJEmod2 change C20 CA HA 106.866 1.50 +PJEmod2 change N CA HA 107.384 3.00 +PJEmod2 change C21 C20 CA 112.022 1.71 +PJEmod2 change C21 C20 H15 108.654 2.98 +PJEmod2 change CA C20 H15 107.195 1.50 +PJEmod2 change C C21 C20 113.275 2.16 +PJEmod2 change C C21 H4 108.531 1.50 +PJEmod2 change C20 C21 H4 108.891 1.50 +PJEmod2 change O C C21 118.194 3.00 +PJEmod2 change OXT C C21 118.194 3.00 +PJEmod2 change C26 C25 CA 112.811 3.00 +PJEmod2 change CA C25 H7 108.533 1.50 +PJEmod2 change CA C25 H8 108.533 1.50 +PJEmod2 change CA N H 110.021 3.00 +PJEmod2 change CA N H2 110.021 3.00 +PJEmod2 add C C21 H42 108.531 1.50 +PJEmod2 add C20 C21 H42 108.891 1.50 +PJEmod2 add H4 C21 H42 107.937 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +PJEmod2 change C25 CA C20 C21 sp3_sp3_46 180.000 10.0 3 +PJEmod2 change CA C20 C21 C sp3_sp3_28 180.000 10.0 3 +PJEmod2 change O C C21 C20 sp2_sp3_8 120.000 10.0 6 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +PJEmod2 delete plan-1 CA 0.020 +PJEmod2 delete plan-1 C20 0.020 +PJEmod2 delete plan-1 C21 0.020 +PJEmod2 delete plan-1 H15 0.020 +PJEmod2 delete plan-2 C20 0.020 +PJEmod2 delete plan-2 C21 0.020 +PJEmod2 delete plan-2 C 0.020 +PJEmod2 delete plan-2 H4 0.020 + +data_mod_PJEmod3 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +PJEmod3 delete H2 . H H 0 +PJEmod3 change N . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +PJEmod3 delete N H2 single . . . . +PJEmod3 change CA N single 1.453 0.0100 1.453 0.0100 +PJEmod3 change N H single 0.914 0.010 1.036 0.016 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +PJEmod3 delete CA N H2 . . +PJEmod3 delete H N H2 . . +PJEmod3 change CA N H 119.019 1.92 + +data_mod_LEUmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +LEUmod1 delete OXT . O OC -1 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +LEUmod1 delete C OXT single . . . . +LEUmod1 change CA C single 1.527 0.0100 1.527 0.0100 +LEUmod1 change C O double 1.229 0.0102 1.229 0.0102 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +LEUmod1 delete CA C OXT . . +LEUmod1 delete O C OXT . . +LEUmod1 change CA C O 121.041 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +LEUmod1 delete plan-1 C 0.020 +LEUmod1 delete plan-1 CA 0.020 +LEUmod1 delete plan-1 O 0.020 +LEUmod1 delete plan-1 OXT 0.020 + +data_mod_LYSmod4 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +LYSmod4 delete HZ1 . H H 0 +LYSmod4 delete HZ2 . H H 0 +LYSmod4 delete HZ3 . H H 0 +LYSmod4 change NZ . N N 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +LYSmod4 delete NZ HZ1 single . . . . +LYSmod4 delete NZ HZ2 single . . . . +LYSmod4 delete NZ HZ3 single . . . . +LYSmod4 change CE NZ single 1.462 0.0100 1.462 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +LYSmod4 delete CE NZ HZ1 . . +LYSmod4 delete CE NZ HZ2 . . +LYSmod4 delete CE NZ HZ3 . . +LYSmod4 delete HZ1 NZ HZ2 . . +LYSmod4 delete HZ1 NZ HZ3 . . +LYSmod4 delete HZ2 NZ HZ3 . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +LYSmod4 delete CD CE NZ HZ1 . . + +data_mod_PLPmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +PLPmod1 delete O4A . O O 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +PLPmod1 delete C4A O4A double . . . . +PLPmod1 change C4 C4A single 1.459 0.0148 1.459 0.0148 +PLPmod1 change C4A H4A single 0.975 0.010 1.082 0.013 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +PLPmod1 delete C4 C4A O4A . . +PLPmod1 delete O4A C4A H4A . . +PLPmod1 change C4 C4A H4A 118.833 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +PLPmod1 delete C3 C4 C4A O4A . . + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +PLPmod1 delete plan-2 C4 0.020 +PLPmod1 delete plan-2 C4A 0.020 +PLPmod1 delete plan-2 H4A 0.020 +PLPmod1 delete plan-2 O4A 0.020 +PLPmod1 delete plan-1 C2 0.020 +PLPmod1 delete plan-1 C2A 0.020 +PLPmod1 delete plan-1 C3 0.020 +PLPmod1 delete plan-1 C4 0.020 +PLPmod1 delete plan-1 C4A 0.020 +PLPmod1 delete plan-1 C5 0.020 +PLPmod1 delete plan-1 C5A 0.020 +PLPmod1 delete plan-1 C6 0.020 +PLPmod1 delete plan-1 H6 0.020 +PLPmod1 delete plan-1 N1 0.020 +PLPmod1 delete plan-1 O3 0.020 + +data_mod_TRPmod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +TRPmod1 delete HH2 . H H 0 +TRPmod1 change CH2 . C CR6 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +TRPmod1 delete CH2 HH2 single . . . . +TRPmod1 change CE2 CZ2 single 1.395 0.0185 1.395 0.0185 +TRPmod1 change CE3 CZ3 double 1.379 0.0158 1.379 0.0158 +TRPmod1 change CZ2 CH2 double 1.391 0.0100 1.391 0.0100 +TRPmod1 change CZ3 CH2 single 1.412 0.0100 1.412 0.0100 +TRPmod1 change CZ2 HZ2 single 0.950 0.0100 1.082 0.0130 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +TRPmod1 delete CZ2 CH2 HH2 . . +TRPmod1 delete CZ3 CH2 HH2 . . +TRPmod1 change CE2 CZ2 CH2 119.258 1.50 +TRPmod1 change CZ2 CH2 CZ3 119.154 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +TRPmod1 delete plan-1 CD2 0.020 +TRPmod1 delete plan-1 CE2 0.020 +TRPmod1 delete plan-1 CE3 0.020 +TRPmod1 delete plan-1 CG 0.020 +TRPmod1 delete plan-1 CH2 0.020 +TRPmod1 delete plan-1 CZ2 0.020 +TRPmod1 delete plan-1 CZ3 0.020 +TRPmod1 delete plan-1 HE3 0.020 +TRPmod1 delete plan-1 HH2 0.020 +TRPmod1 delete plan-1 HZ2 0.020 +TRPmod1 delete plan-1 HZ3 0.020 +TRPmod1 delete plan-1 NE1 0.020 + +data_mod_TYRmod4 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +TYRmod4 delete HE2 . H H 0 +TYRmod4 change CE2 . C CR6 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +TYRmod4 delete CE2 HE2 single . . . . +TYRmod4 change CG CD2 single 1.391 0.0149 1.391 0.0149 +TYRmod4 change CD2 CE2 double 1.396 0.0127 1.396 0.0127 +TYRmod4 change CE2 CZ single 1.400 0.0131 1.400 0.0131 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +TYRmod4 delete CD2 CE2 HE2 . . +TYRmod4 delete CZ CE2 HE2 . . +TYRmod4 change CB CG CD2 121.325 2.28 +TYRmod4 change CD1 CG CD2 117.170 2.83 +TYRmod4 change CG CD2 CE2 123.240 3.00 +TYRmod4 change CD2 CE2 CZ 118.013 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +TYRmod4 delete plan-1 CB 0.020 +TYRmod4 delete plan-1 CD1 0.020 +TYRmod4 delete plan-1 CD2 0.020 +TYRmod4 delete plan-1 CE1 0.020 +TYRmod4 delete plan-1 CE2 0.020 +TYRmod4 delete plan-1 CG 0.020 +TYRmod4 delete plan-1 CZ 0.020 +TYRmod4 delete plan-1 HD1 0.020 +TYRmod4 delete plan-1 HD2 0.020 +TYRmod4 delete plan-1 HE1 0.020 +TYRmod4 delete plan-1 HE2 0.020 +TYRmod4 delete plan-1 OH 0.020 + +data_mod_TYRmod5 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +TYRmod5 delete HH . H H 0 +TYRmod5 change OH . O O 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +TYRmod5 delete OH HH single . . . . +TYRmod5 change CZ OH single 1.410 0.0100 1.410 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +TYRmod5 delete CZ OH HH . . +TYRmod5 change CE1 CZ CE2 121.469 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +TYRmod5 delete CE1 CZ OH HH . . . 0 + +data_mod_NH2mod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +NH2mod1 delete HN2 . H H . +NH2mod1 change N . N NH2 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +NH2mod1 delete HN2 N single . . . . +NH2mod1 change N HN1 single 0.914 0.010 1.036 0.016 +NH2mod1 change N HN single 0.914 0.010 1.036 0.016 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +NH2mod1 delete HN N HN2 . . +NH2mod1 delete HN2 N HN1 . . +NH2mod1 change HN1 N HN 120.093 2.38 + +data_mod_CR8mod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +CR8mod2 delete H2 . H H 0 +CR8mod2 change N3 . N NR5 0 +CR8mod2 change N22 . N NR15 0 +CR8mod2 change N1 . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +CR8mod2 delete N1 H2 single . . . . +CR8mod2 change N1 CA1 single 1.461 0.0100 1.461 0.0100 +CR8mod2 change N1 H single 0.875 0.0200 1.016 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +CR8mod2 delete CA1 N1 H2 . . +CR8mod2 delete H N1 H2 . . +CR8mod2 change CA1 N1 H 118.864 2.43 +CR8mod2 change C1 CA1 N1 108.143 2.92 +CR8mod2 change C20 CA1 N1 110.260 1.65 + +data_mod_CROmod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +CROmod2 delete H . H H 0 +CROmod2 change N1 . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +CROmod2 delete N1 H single . . . . +CROmod2 change N1 CA1 single 1.461 0.0105 1.461 0.0105 +CROmod2 change N1 H2 single 0.914 0.010 1.036 0.016 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +CROmod2 delete CA1 N1 H . . +CROmod2 delete H N1 H2 . . +CROmod2 change CA1 N1 H2 119.005 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +CROmod2 delete CB1 CA1 N1 H . . + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +CROmod2 delete plan-7 CA2 0.020 +CROmod2 delete plan-7 CB2 0.020 +CROmod2 delete plan-7 CG2 0.020 +CROmod2 delete plan-7 HB2 0.020 +CROmod2 delete plan-1 CB2 0.020 +CROmod2 delete plan-1 CD1 0.020 +CROmod2 delete plan-1 CD2 0.020 +CROmod2 delete plan-1 CE1 0.020 +CROmod2 delete plan-1 CE2 0.020 +CROmod2 delete plan-1 CG2 0.020 +CROmod2 delete plan-1 CZ 0.020 +CROmod2 delete plan-1 HD1 0.020 +CROmod2 delete plan-1 HD2 0.020 +CROmod2 delete plan-1 HE1 0.020 +CROmod2 delete plan-1 HE2 0.020 +CROmod2 delete plan-1 OH 0.020 + +data_mod_GYCmod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +GYCmod2 delete H2 . H H 0 +GYCmod2 change N1 . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +GYCmod2 delete N1 H2 single . . . . +GYCmod2 change N1 CA1 single 1.461 0.0105 1.461 0.0105 +GYCmod2 change N1 H single 0.914 0.010 1.036 0.016 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +GYCmod2 delete CA1 N1 H2 . . +GYCmod2 delete H N1 H2 . . +GYCmod2 change CA1 N1 H 119.005 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +GYCmod2 delete plan-5 CA2 0.020 +GYCmod2 delete plan-5 CB2 0.020 +GYCmod2 delete plan-5 CG2 0.020 +GYCmod2 delete plan-5 HB2 0.020 +GYCmod2 delete plan-1 CB2 0.020 +GYCmod2 delete plan-1 CD1 0.020 +GYCmod2 delete plan-1 CD2 0.020 +GYCmod2 delete plan-1 CE1 0.020 +GYCmod2 delete plan-1 CE2 0.020 +GYCmod2 delete plan-1 CG2 0.020 +GYCmod2 delete plan-1 CZ 0.020 +GYCmod2 delete plan-1 HD1 0.020 +GYCmod2 delete plan-1 HD2 0.020 +GYCmod2 delete plan-1 HE1 0.020 +GYCmod2 delete plan-1 HE2 0.020 +GYCmod2 delete plan-1 OH 0.020 + +data_mod_NRQmod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +NRQmod2 delete H . H H 0 +NRQmod2 change N1 . N N 0 +NRQmod2 change N3 . N NT 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +NRQmod2 delete N1 H single . . . . +NRQmod2 change N1 CA1 double 1.287 0.0100 1.287 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +NRQmod2 delete CA1 N1 H . . + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +NRQmod2 delete CB1 CA1 N1 H . . + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +NRQmod2 delete plan-4 CA2 0.020 +NRQmod2 delete plan-4 CB2 0.020 +NRQmod2 delete plan-4 CG2 0.020 +NRQmod2 delete plan-4 HB2 0.020 +NRQmod2 delete plan-1 CB2 0.020 +NRQmod2 delete plan-1 CD1 0.020 +NRQmod2 delete plan-1 CD2 0.020 +NRQmod2 delete plan-1 CE1 0.020 +NRQmod2 delete plan-1 CE2 0.020 +NRQmod2 delete plan-1 CG2 0.020 +NRQmod2 delete plan-1 CZ 0.020 +NRQmod2 delete plan-1 HD1 0.020 +NRQmod2 delete plan-1 HD2 0.020 +NRQmod2 delete plan-1 HE1 0.020 +NRQmod2 delete plan-1 HE2 0.020 +NRQmod2 delete plan-1 OH 0.020 + +data_mod_LYSmod5 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +LYSmod5 delete HZ2 . H H 0 +LYSmod5 delete HZ3 . H H 0 +LYSmod5 change NZ . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +LYSmod5 delete NZ HZ2 single . . . . +LYSmod5 delete NZ HZ3 single . . . . +LYSmod5 change CE NZ single 1.456 0.0109 1.456 0.0109 +LYSmod5 change NZ HZ1 single 0.914 0.010 1.036 0.016 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +LYSmod5 delete CE NZ HZ2 . . +LYSmod5 delete CE NZ HZ3 . . +LYSmod5 delete HZ1 NZ HZ2 . . +LYSmod5 delete HZ1 NZ HZ3 . . +LYSmod5 delete HZ2 NZ HZ3 . . +LYSmod5 change CE NZ HZ1 118.176 1.90 + +data_mod_MDOmod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +MDOmod2 delete H2 . H H 0 +MDOmod2 change N1 . N NH1 0 +MDOmod2 change N3 . N NT 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +MDOmod2 delete N1 H2 single . . . . +MDOmod2 change N1 CA1 single 1.461 0.0105 1.461 0.0105 +MDOmod2 change N1 H single 0.914 0.010 1.036 0.016 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +MDOmod2 delete CA1 N1 H2 . . +MDOmod2 delete H N1 H2 . . +MDOmod2 change CA1 N1 H 119.005 1.50 + +loop_ +_chem_mod_plane_atom.mod_id +_chem_mod_plane_atom.function +_chem_mod_plane_atom.plane_id +_chem_mod_plane_atom.atom_id +_chem_mod_plane_atom.new_dist_esd +MDOmod2 delete plan-4 CA2 0.020 +MDOmod2 delete plan-4 CB2 0.020 +MDOmod2 delete plan-4 HB21 0.020 +MDOmod2 delete plan-4 HB22 0.020 +MDOmod2 delete plan-4 CA2 0.020 +MDOmod2 delete plan-4 CB2 0.020 +MDOmod2 delete plan-4 HB21 0.020 +MDOmod2 delete plan-4 HB22 0.020 + +data_mod_MS6mod1 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +MS6mod1 delete H1 . H H 0 +MS6mod1 delete H3 . H H 0 +MS6mod1 delete H14 . H HSH1 0 +MS6mod1 change C . C C 0 +MS6mod1 change S . S S1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +MS6mod1 delete C H1 single . . . . +MS6mod1 delete C H3 single . . . . +MS6mod1 delete S H14 single . . . . +MS6mod1 change C S double 1.666 0.0184 1.666 0.0184 +MS6mod1 change CA C single 1.524 0.0141 1.524 0.0141 +MS6mod1 change CA CB single 1.534 0.0101 1.534 0.0101 +MS6mod1 change CA HA single 0.985 0.0200 1.089 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +MS6mod1 delete CA C H1 . . +MS6mod1 delete CA C H3 . . +MS6mod1 delete S C H1 . . +MS6mod1 delete S C H3 . . +MS6mod1 delete H1 C H3 . . +MS6mod1 delete C S H14 . . +MS6mod1 change C CA CB 110.511 3.00 +MS6mod1 change C CA HA 107.928 2.09 +MS6mod1 change N CA HA 108.674 3.00 +MS6mod1 change S C CA 119.655 3.00 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +MS6mod1 delete CA C S H14 . . . 0 +MS6mod1 change S C CA CB sp2_sp3_1 0.000 10.0 6 + +data_mod_MS6mod2 +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +MS6mod2 delete H2 . H H 0 +MS6mod2 delete H3 . H H 0 +MS6mod2 change N . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +MS6mod2 delete N H2 single . . . . +MS6mod2 delete N H3 single . . . . +MS6mod2 change N CA single 1.454 0.0100 1.454 0.0100 +MS6mod2 change N H single 0.871 0.0200 1.016 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +MS6mod2 delete CA N H2 . . +MS6mod2 delete CA N H3 . . +MS6mod2 delete H N H2 . . +MS6mod2 delete H N H3 . . +MS6mod2 delete H2 N H3 . . +MS6mod2 change CA N H 119.298 3.00 +MS6mod2 change N CA C 111.439 3.00 + +data_mod_MS6delNH +loop_ +_chem_mod_atom.mod_id +_chem_mod_atom.function +_chem_mod_atom.atom_id +_chem_mod_atom.new_atom_id +_chem_mod_atom.new_type_symbol +_chem_mod_atom.new_type_energy +_chem_mod_atom.new_charge +MS6delNH delete H2 . H H 0 +MS6delNH change N . N NH1 0 + +loop_ +_chem_mod_bond.mod_id +_chem_mod_bond.function +_chem_mod_bond.atom_id_1 +_chem_mod_bond.atom_id_2 +_chem_mod_bond.new_type +_chem_mod_bond.new_value_dist +_chem_mod_bond.new_value_dist_esd +_chem_mod_bond.new_value_dist_nucleus +_chem_mod_bond.new_value_dist_nucleus_esd +MS6delNH delete N H2 single . . . . +MS6delNH change CA C single 1.518 0.0124 1.518 0.0124 +MS6delNH change CA HA single 1.011 0.0200 1.089 0.0100 +MS6delNH change N H single 0.860 0.0200 1.016 0.0100 + +loop_ +_chem_mod_angle.mod_id +_chem_mod_angle.function +_chem_mod_angle.atom_id_1 +_chem_mod_angle.atom_id_2 +_chem_mod_angle.atom_id_3 +_chem_mod_angle.new_value_angle +_chem_mod_angle.new_value_angle_esd +MS6delNH delete CA N H2 . . +MS6delNH delete H N H2 . . +MS6delNH change C CA CB 110.944 2.88 +MS6delNH change CB CA HA 107.855 2.00 +MS6delNH change CA N H 117.539 3.00