attribute: amberName none handling: delete recipient: residues # start out by assigning most residues their own names as a default # ... standard amino acids :ALA ALA :ARG ARG :ASN ASN :ASP ASP :CYS CYS :GLN GLN :GLU GLU :GLY GLY :HID HID :HIE HIE :HIP HIP :ILE ILE :LEU LEU :LYS LYS :MET MET :PHE PHE :PRO PRO :SER SER :THR THR :TRP TRP :TYR TYR :VAL VAL # ... modified/non-standard amino acids :NME NME :NHE NHE :ACE ACE # ... nucleic acids, defaulting to DNA name, since it is easier to # select RNA later to override the name :A DA :RA RA :RA3 RA3 :RA5 RA5 :DA3 DA3 :DA5 DA5 :C DC :RC RC :RC3 RC3 :RC5 RC5 :DC3 DC3 :DC5 DC5 :G DG :RG RG :RG3 RG3 :RG5 RG5 :DG3 DG3 :DG5 DG5 :T DT :DT DT :DT3 DT3 :DT5 DT5 :U RU :RU RU :RU3 RU3 :RU5 RU5 :DA DA :DC DC :DG DG :DT DT # ... misc :.water HOH # some PDBs have waters with actual chain IDs; catch those :HOH HOH :DOD HOH # highly negatively charged residues cause sqm failures # use templates for commonplace ones :ADP ADP :ADP@H1B None :ADP@H2B None :ADP@H3B None :ATP ATP :ATP@H1G None :ATP@H2G None :ATP@H3G None :GDP GDP :GDP@H1B None :GDP@H2B None :GDP@H3B None :GTP GTP :GTP@H1G None :GTP@H2G None :GTP@H3G None # find RNA and override name :A@o2' RA :C@o2' RC :G@o2' RG # histidine protonation states :HI?@hd1 HID :HI?@dd1 HID :HI?@td1 HID :HI?@he2 HIE :HI?@de2 HIE :HI?@te2 HIE :/amberName="HIE"@hd1 HIP :/amberName="HIE"@dd1 HIP :/amberName="HIE"@td1 HIP # di-sulfide CYS :CY? & disulfide CYX # negative CYS :/amberName="CYS" CYM :CYS@hg CYS # protonated aspartic/glutamic acid :AS?@od? & @/idatmType=O3 ASH :GL?@oe? & @/idatmType=O3 GLH # neutral lysine :LY?@nz & @/idatmType=N3 LYN # chain-terminal variants :/amberName=ALA @oxt CALA :/amberName=ARG @oxt CARG :/amberName=ASH @oxt CASH :/amberName=ASN @oxt CASN :/amberName=ASP @oxt CASP :/amberName=CYM @oxt CCYM :/amberName=CYS @oxt CCYS :/amberName=CYX @oxt CCYX :/amberName=GLH @oxt CGLH :/amberName=GLN @oxt CGLN :/amberName=GLU @oxt CGLU :/amberName=GLY @oxt CGLY :/amberName=HID @oxt CHID :/amberName=HIE @oxt CHIE :/amberName=HIP @oxt CHIP :/amberName=ILE @oxt CILE :/amberName=LEU @oxt CLEU :/amberName=LYN @oxt CLYN :/amberName=LYS @oxt CLYS :/amberName=MET @oxt CMET :/amberName=PHE @oxt CPHE :/amberName=PRO @oxt CPRO :/amberName=SER @oxt CSER :/amberName=THR @oxt CTHR :/amberName=TRP @oxt CTRP :/amberName=TYR @oxt CTYR :/amberName=VAL @oxt CVAL :/amberName=ALA @N & @/idatmType=N3+ NALA :/amberName=ARG @N & @/idatmType=N3+ NARG :/amberName=ASH @N & @/idatmType=N3+ NASH :/amberName=ASN @N & @/idatmType=N3+ NASN :/amberName=ASP @N & @/idatmType=N3+ NASP :/amberName=CYM @N & @/idatmType=N3+ NCYM :/amberName=CYS @N & @/idatmType=N3+ NCYS :/amberName=CYX @N & @/idatmType=N3+ NCYX :/amberName=GLH @N & @/idatmType=N3+ NGLH :/amberName=GLN @N & @/idatmType=N3+ NGLN :/amberName=GLU @N & @/idatmType=N3+ NGLU :/amberName=GLY @N & @/idatmType=N3+ NGLY :/amberName=HID @N & @/idatmType=N3+ NHID :/amberName=HIE @N & @/idatmType=N3+ NHIE :/amberName=HIP @N & @/idatmType=N3+ NHIP :/amberName=ILE @N & @/idatmType=N3+ NILE :/amberName=LEU @N & @/idatmType=N3+ NLEU :/amberName=LYN @N & @/idatmType=N3+ NLYN :/amberName=LYS @N & @/idatmType=N3+ NLYS :/amberName=MET @N & @/idatmType=N3+ NMET :/amberName=PHE @N & @/idatmType=N3+ NPHE :/amberName=PRO @N & @/idatmType=N3+ NPRO :/amberName=SER @N & @/idatmType=N3+ NSER :/amberName=THR @N & @/idatmType=N3+ NTHR :/amberName=TRP @N & @/idatmType=N3+ NTRP :/amberName=TYR @N & @/idatmType=N3+ NTYR :/amberName=VAL @N & @/idatmType=N3+ NVAL :/amberName="DA"@h3t DA3 :/amberName="DC"@h3t DC3 :/amberName="DG"@h3t DG3 :/amberName="DT"@h3t DT3 :/amberName="RA"@h3t RA3 :/amberName="RC"@h3t RC3 :/amberName="RG"@h3t RG3 :/amberName="RU"@h3t RU3 :/amberName="DA"@h5t DA5 :/amberName="DC"@h5t DC5 :/amberName="DG"@h5t DG5 :/amberName="DT"@h5t DT5 :/amberName="RA"@h5t RA5 :/amberName="RC"@h5t RC5 :/amberName="RG"@h5t RG5 :/amberName="RU"@h5t RU5 :/amberName="DA5"@h3t DAN :/amberName="DC5"@h3t DCN :/amberName="DG5"@h3t DGN :/amberName="DT5"@h3t DTN :/amberName="RA5"@h3t RAN :/amberName="RC5"@h3t RCN :/amberName="RG5"@h3t RGN :/amberName="RU5"@h3t RUN :/amberName="DA"@ho3' DA3 :/amberName="DC"@ho3' DC3 :/amberName="DG"@ho3' DG3 :/amberName="DT"@ho3' DT3 :/amberName="RA"@ho3' RA3 :/amberName="RC"@ho3' RC3 :/amberName="RG"@ho3' RG3 :/amberName="RU"@ho3' RU3 :/amberName="DA"@ho5' DA5 :/amberName="DC"@ho5' DC5 :/amberName="DG"@ho5' DG5 :/amberName="DT"@ho5' DT5 :/amberName="RA"@ho5' RA5 :/amberName="RC"@ho5' RC5 :/amberName="RG"@ho5' RG5 :/amberName="RU"@ho5' RU5 :/amberName="DA5"@ho3' DAN :/amberName="DC5"@ho3' DCN :/amberName="DG5"@ho3' DGN :/amberName="DT5"@ho3' DTN :/amberName="RA5"@ho3' RAN :/amberName="RC5"@ho3' RCN :/amberName="RG5"@ho3' RGN :/amberName="RU5"@ho3' RUN