trunk/forceFields/resdata.txt

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#                                                                            #
#                       Open Babel file: resdata.txt                         #
#                                                                            #
#  Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc.              #
#  Some portions Copyright (c) 2001-2003 by Geoffrey R. Hutchison            #
#  Part of the Open Babel package, under the GNU General Public License (GPL)#
#                                                                            #
#  Residue records are specified as follows: (used by pdb.cpp:OBResidueData) #
#  RES <name>                                                                #
#  ATOM Name Type Hybridization         (hydrogens are implicit)             #
#  BOND Name1 Name2 BondOrder           (where Name1, Name2 are ATOM records)#
#  END                                                                       #
#                                                                            #
##############################################################################

RES ALA
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND N H 1
BOND N HN 1
BOND HA CA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND 3HB CB 1
END

RES ARG
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C3 3
ATOM CD C3 3
ATOM NE Ng+ 2
ATOM CZ C+ 2
ATOM NH2 Ng+ 2
ATOM NH1 Ng+ 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD 1
BOND CD NE 1
BOND NE CZ 1
BOND CZ NH2 2
BOND CZ NH1 1
BOND N H 1
BOND HN N 1
BOND NH1 1HH1 1
BOND NH1 2HH1 1
BOND NE HE 1
BOND NH2 1HH2 1
BOND NH2 2HH2 1
BOND NH1 HH1 1
BOND NH2 HH2 1
BOND HA CA 1    
BOND 1HB CB 1
BOND 2HB CB 1
BOND 1HD CD 1
BOND 2HD CD 1
BOND 1HG CG 1
BOND 2HG CG 1
END

RES ARZ
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C3 3
ATOM CD C3 3
ATOM NE Ng+ 2
ATOM CZ C+ 2
ATOM NH2 Ng+ 2
ATOM NH1 Ng+ 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD 1
BOND CD NE 1
BOND NE CZ 1
BOND CZ NH2 1
BOND CZ NH1 2
BOND N H 1
BOND N HN 1
BOND NH1 HH1 1
BOND NE HE 1
BOND NH2 1HH2 1
BOND NH2 2HH2 1
END

RES ASN
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C3 3
ATOM ND2 Nam 2
ATOM OD1 O2 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG ND2 1
BOND CG OD1 2
BOND N H 1
BOND N HN 1
BOND HA CA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND ND2 1HD2 1
BOND ND2 2HD2 1
BOND ND2 HD2 1
END

RES ASP
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C2 2
ATOM OD2 O2 2
ATOM OD1 O3 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG OD2 2
BOND CG OD1 1
BOND N H 1
BOND N HN 1
BOND HA CA 1
BOND 1HB CB 1
BOND 2HB CB 1
END

RES ASH
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C2 2
ATOM OD2 O3 3
ATOM OD1 O2 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG OD2 1
BOND CG OD1 2
BOND N H 1
BOND N HN 1
BOND OD2 HD2 1
END

RES CYS
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM SG S3 3
BOND SG CB 1
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB SG 1
BOND N H 1
BOND N HN 1
BOND CA HA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND SG HG 1
END

RES CYX
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM SG S3 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB SG 1
BOND N H 1
END

RES GLN
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C3 3
ATOM CD C2 2
ATOM NE2 Nam 2
ATOM OE1 O2 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD 1
BOND CD NE2 1
BOND CD OE1 2
BOND N H 1
BOND N HN 1
BOND CA HA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND 1HG CG 1
BOND 2HG CG 1
BOND NE2 1HE2 1
BOND NE2 2HE2 1
BOND NE2 HE2 1
END

RES GLU
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C3 3
ATOM CD C2 2
ATOM OE2 O3 3
ATOM OE1 O2 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD 1
BOND CD OE2 1
BOND CD OE1 2
BOND N H 1
BOND N 1H 1
BOND N 2H 1
BOND N 3H 1
BOND HA CA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND 1HG CG 1
BOND 2HG CG 1
END

RES GLY
ATOM CA C3 3
ATOM N Nam 2
ATOM C Cac 2
ATOM O O2 2
BOND CA N 1
BOND CA C 1
BOND C O 2
BOND N H 1
BOND N HN 1
BOND 1HA CA 1
BOND 2HA CA 1
END

RES GLZ
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C3 3
ATOM CD C2 2
ATOM OE2 O3 3
ATOM OE1 O2 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD 1
BOND CD OE2 1
BOND CD OE1 2
BOND N H 1
BOND OE2 HE2 1
END

RES HID
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C C3 3
ATOM O O2 2
ATOM CG C2 2
ATOM ND1 Npl 2
ATOM CD2 C2 2
ATOM NE2 N2 2
ATOM CE1 C2 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG ND1 1
BOND CG CD2 2
BOND CD2 NE2 1
BOND NE2 CE1 2
BOND CE1 ND1 1
BOND N H 1
BOND ND1 HD1 1
END

RES HIE
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C2 2
ATOM ND1 Npl 2
ATOM CD2 C2 2
ATOM NE2 Npl 2
ATOM CE1 C3 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG ND1 1
BOND CG CD2 2
BOND CD2 NE2 1
BOND NE2 CE1 1
BOND CE1 ND1 1
BOND N H 1
BOND NE2 HE2 1
END

RES HIP
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C2 2
ATOM ND1 Npl 2
ATOM CD2 C2 2
ATOM NE2 Npl 2
ATOM CE1 C3 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG ND1 1
BOND CG CD2 2
BOND CD2 NE2 1
BOND NE2 CE1 1
BOND CE1 ND1 1
BOND N H 1
BOND ND1 HD1 1
BOND NE2 HE2 1
END

RES HIS
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C2 2
ATOM ND1 Npl 2
ATOM CD2 C2 2
ATOM NE2 Npl 2
ATOM CE1 C2 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG ND1 1
BOND CG CD2 2
BOND CD2 NE2 1
BOND NE2 CE1 2
BOND CE1 ND1 1
BOND N H 1
BOND N HN 1
BOND HA CA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND 1HD ND1 1
BOND 2HD CD2 1
BOND 1HE CE1 1
BOND ND1 HD1 1
BOND NE2 HE2 1
END

RES ILE
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG2 C3 3
ATOM CG1 C3 3
ATOM CD1 C3 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG2 1
BOND CB CG1 1
BOND CG1 CD1 1
BOND N H 1
BOND N HN 1
BOND CA HA 1
BOND HB CB 1
BOND 1HG1 CG1 1
BOND 2HG1 CG1 1
BOND 1HG2 CG2 1
BOND 2HG2 CG2 1
BOND 3HG2 CG2 1
BOND 1HD1 CD1 1
BOND 2HD1 CD1 1
BOND 3HD1 CD1 1
END

RES LEU
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C3 3
ATOM CD1 C3 3
ATOM CD2 C3 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD1 1
BOND CG CD2 1
BOND N H 1
BOND N HN 1
BOND HA CA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND 1HD1 CD1 1
BOND 2HD1 CD1 1
BOND 3HD1 CD1 1
BOND 1HD2 CD2 1
BOND 2HD2 CD2 1
BOND 3HD2 CD2 1
BOND HG CG 1
END

RES LYS
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C3 3
ATOM CD C3 3
ATOM CE C3 3
ATOM NZ N3+ 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD 1
BOND CD CE 1
BOND CE NZ 1
BOND N H 1
BOND N HN 1
BOND HA CA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND 1HD CD 1
BOND 2HD CD 1
BOND 1HG CG 1
BOND 2HG CG 1
BOND 1HE CE 1
BOND 2HE CE 1
BOND NZ 3HZ 1
BOND NZ HZ3 1
BOND NZ 2HZ 1
BOND NZ HZ2 1
BOND NZ 1HZ 1
BOND NZ HZ1 1
END

RES LYZ
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C3 3
ATOM CD C3 3
ATOM CE C3 3
ATOM NZ N3+ 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD 1
BOND CD CE 1
BOND CE NZ 1
BOND N H 1
BOND NZ HZ2 1
BOND NZ HZ1 1
END

RES MET
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG C3 3
ATOM SD S3 3
ATOM CE C3 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG SD 1
BOND SD CE 1
BOND N H 1
BOND N HN 1
BOND HA CA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND 1HG CG 1
BOND 2HG CG 1
BOND 1HE CE 1
BOND 2HE CE 1
BOND 3HE CE 1
END

RES PHE
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG Car 2
ATOM CD1 Car 2
ATOM CD2 Car 2
ATOM CE2 Car 2
ATOM CZ Car 2
ATOM CE1 Car 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD1 1
BOND CG CD2 2
BOND CD2 CE2 1
BOND CE2 CZ 2
BOND CZ CE1 1
BOND CE1 CD1 2
BOND N H 1
BOND N HN 1
BOND HA CA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND 1HD CD1 1
BOND 2HD CD2 1
BOND 1HE CE1 1
BOND 2HE CE2 1
BOND HZ CZ 1
END

RES PRO
ATOM CA C3 3
ATOM C Cac 2
ATOM CB C3 3
ATOM N Nam 2
ATOM CD C3 3
ATOM CG C3 3
ATOM O O2 2
BOND CA C 1
BOND CA CB 1
BOND CA N 1
BOND N CD 1
BOND CD CG 1
BOND CG CB 1
BOND C O 2
BOND 1HB CB 1
BOND 2HB CB 1
BOND 1HG CG 1
BOND 2HG CG 1
BOND 1HD CD 1
BOND 2HD CD 1
BOND HA CA 1
BOND HN N 1
END

RES PSE
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM OG O3 3
ATOM PD P3 3
ATOM OE2 O- 3
ATOM OE3 O- 3
ATOM OE1 O- 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB OG 1
BOND OG PD 1
BOND PD OE2 1
BOND PD OE3 1
BOND PD OE1 1
BOND N H 1
END

RES PSM
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM OG O3 3
ATOM PD P3 3
ATOM OE2 O- 3
ATOM OE3 O- 3
ATOM OE1 O- 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB OG 1
BOND OG PD 1
BOND PD OE2 1
BOND PD OE3 1
BOND PD OE1 1
BOND N H 1
BOND OE3 HE3 1
END

RES PTM
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG Car 2
ATOM CD1 Car 2
ATOM CD2 Car 2
ATOM CE2 Car 2
ATOM CZ Car 2
ATOM OH O3 3
ATOM CE1 Car 2
ATOM PQ P3 3
ATOM OI3 O- 3
ATOM OI2 O- 3
ATOM OI1 O- 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD1 2
BOND CG CD2 1
BOND CD2 CE2 2
BOND CE2 CZ 1
BOND CZ OH 1
BOND CZ CE1 2
BOND CE1 CD1 1
BOND OH PQ 1
BOND PQ OI3 1
BOND PQ OI2 1
BOND PQ OI1 1
BOND N H 1
BOND OI2 HI2 1
END

RES PTY
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG Car 2
ATOM CD1 Car 2
ATOM CD2 Car 2
ATOM CE2 Car 2
ATOM CZ Car 2
ATOM OH O3 3
ATOM CE1 Car 2
ATOM PQ P3 3
ATOM OI3 O- 3
ATOM OI2 O- 3
ATOM OI1 O- 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD1 2
BOND CG CD2 1
BOND CD2 CE2 2
BOND CE2 CZ 1
BOND CZ OH 1
BOND CZ CE1 2
BOND CE1 CD1 1
BOND OH PQ 1
BOND PQ OI3 1
BOND PQ OI2 1
BOND PQ OI1 1
BOND N H 1
END

RES SER
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM OG O3 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB OG 1
BOND N H 1
BOND N HN 1
BOND HA CA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND OG HG 1
END

RES THR
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG2 C3 3
ATOM OG1 O3 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG2 1
BOND CB OG1 1
BOND N H 1
BOND HN N 1
BOND N 1H 1
BOND N 2H 1
BOND N 3H 1
BOND OG1 HG1 1
BOND OG1 1HG 1
BOND HB CB 1
BOND HA CA 1
BOND 1HG2 CG2 1
BOND 2HG2 CG2 1
BOND 3HG2 CG2 1
END

RES TRP
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG Car 2
ATOM CD1 Car 2
ATOM CD2 Car 2
ATOM CE3 Car 2
ATOM CE2 Car 2
ATOM CZ2 Car 2
ATOM NE1 Nar 2
ATOM CH2 Car 2
ATOM CZ3 Car 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD1 2
BOND CG CD2 1
BOND CD2 CE3 2
BOND CD2 CE2 1
BOND CE2 CZ2 2
BOND CE2 NE1 1
BOND NE1 CD1 1
BOND CZ2 CH2 1
BOND CH2 CZ3 2
BOND CZ3 CE3 1
BOND N H 1
BOND N HN 1
BOND HA CA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND 1HD CD1 1
BOND 1HE CE1 1
BOND 2HZ CZ2 1
BOND 3HZ CZ3 1
BOND 3HE CE3 1
BOND 2HH CH2 1
BOND NE1 HE1 1
BOND NE1 1HE 1
END

RES TYR
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG Car 2
ATOM CD1 Car 2
ATOM CD2 Car 2
ATOM CE2 Car 2
ATOM CZ Car 2
ATOM OH O3 3
ATOM CE1 Car 2
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG 1
BOND CG CD1 2
BOND CG CD2 1
BOND CD2 CE2 2
BOND CE2 CZ 1
BOND CZ OH 1
BOND CZ CE1 2
BOND CE1 CD1 1
BOND N H 1
BOND OH HH 1
BOND N HN 1
BOND HA CA 1
BOND 1HB CB 1
BOND 2HB CB 1
BOND 1HD CD1 1
BOND 2HD CD2 1
BOND 1HE CE1 1
BOND 2HE CE2 1
BOND HZ CZ 1
END

RES VAL
ATOM CA C3 3
ATOM N Nam 2
ATOM CB C3 3
ATOM C Cac 2
ATOM O O2 2
ATOM CG2 C3 3
ATOM CG1 C3 3
BOND CA N 1
BOND CA CB 1
BOND CA C 1
BOND C O 2
BOND CB CG2 1
BOND CB CG1 1
BOND N H 1
BOND N HN 1
BOND HA CA 1
BOND HB CB 1
BOND 1HG1 CG1 1
BOND 2HG1 CG1 1
BOND 3HG1 CG1 1
BOND 1HG2 CG2 1
BOND 2HG2 CG2 1
BOND 3HG2 CG2 1
END

RES TIP
ATOM OH2 O3 3
BOND OH2 H1 1
BOND OH2 H2 1
END

RES HOH
ATOM O O3 3
ATOM 1H
ATOM 2H
BOND O 1H 1
BOND O 2H 1
END

RES WAT
ATOM O O3 3
ATOM H1
ATOM H2
BOND O H1 1
BOND O H2 1
END

RES INH
ATOM P
ATOM O1P
ATOM O2P
ATOM O3P
ATOM O5
ATOM C5
ATOM C4
ATOM O4
ATOM C3
ATOM C1
ATOM O3
ATOM C2
ATOM O2
ATOM N9
ATOM C8
ATOM N7
ATOM C6
ATOM O6
ATOM N1
ATOM N3
BOND P O1P 2
BOND P O2P 1
BOND P O3P 1
BOND P O5 1
BOND O5 C5 1
BOND C5 C4 1
BOND C4 O4 1
BOND C4 C3 1
BOND O4 C1 1
BOND C3 O3 1
BOND C3 C2 1
BOND O3 H1 1
BOND C2 O2 1
BOND C2 C1 1
BOND O2 H2 1
BOND C1 N9 1
BOND N9 C8 1
BOND N9 C4 1
BOND C8 N7 2
BOND N7 C5 1
BOND C5 C6 1
BOND C6 O6 2
BOND C6 N1 1
BOND N1 C2 1
BOND N1 H3 1
BOND C2 N3 2
BOND N3 C4 1
END

RES UMP
ATOM N1
ATOM C2
ATOM C6
ATOM C1
ATOM N3
ATOM O2
ATOM C4
ATOM C5
ATOM O4
ATOM C3
ATOM O3
ATOM O5
ATOM P
ATOM O1P
ATOM O2P
ATOM O3P
BOND N1 C2 1
BOND N1 C6 1
BOND N1 C1 1
BOND C2 N3 1
BOND C2 O2 1
BOND C2 H5 1
BOND N3 C4 1
BOND N3 H1 1
BOND C4 C5 1
BOND C4 O4 1
BOND C4 H6 1
BOND C5 C6 1
BOND C5 H7 1
BOND C5 H8 1
BOND C6 H9 1
BOND C6 H10 1
BOND O2 H2 1
BOND O4 H3 1
BOND C1 C2 1
BOND C1 O4 1
BOND C1 H11 1
BOND C2 C3 1
BOND C2 H12 1
BOND C2 H13 1
BOND C3 C4 1
BOND C3 O3 1
BOND C3 H14 1
BOND C4 H15 1
BOND O3 H4 1
BOND C5 O5 1
BOND C5 H16 1
BOND C5 H17 1
BOND O5 P 1
BOND P O1P 2
BOND P O2P 2
BOND P O3P 2
END

RES HED
ATOM C1
ATOM O1
ATOM C2
ATOM S3
ATOM S4
ATOM C5
ATOM C6
ATOM O6
BOND C1 O1 2
BOND C1 C2 1
BOND C2 S3 1
BOND S3 S4 1
BOND S4 C5 1
BOND C5 C6 1
BOND C6 O6 2
END

RES HEM
ATOM FE
ATOM NA
ATOM NB
ATOM NC
ATOM ND
ATOM CHA
ATOM C1A
ATOM C4D
ATOM CHB
ATOM C4A
ATOM C1B
ATOM CHC
ATOM C4B
ATOM C1C
ATOM CHD
ATOM C4C
ATOM C1D
ATOM C2A
ATOM C3A
ATOM CAA
ATOM CMA
ATOM CBA
ATOM CGA
ATOM O1A
ATOM O2A
ATOM C2B
ATOM C3B
ATOM CMB
ATOM CAB
ATOM CBB
ATOM C2C
ATOM C3C
ATOM CMC
ATOM CAC C3 3
ATOM CBC
ATOM C2D
ATOM C3D
ATOM CMD
ATOM CAD
ATOM CBD
ATOM CGD
ATOM O1D
ATOM O2D
BOND FE NA 1
BOND FE NB 1
BOND FE NC 1
BOND FE ND 1
BOND CHA C1A 1
BOND CHA C4D 1
BOND CHB C4A 1
BOND CHB C1B 1
BOND CHC C4B 1
BOND CHC C1C 1
BOND CHD C4C 1
BOND CHD C1D 1
BOND NA C1A 1
BOND NA C4A 1
BOND C1A C2A 1
BOND C2A C3A 1
BOND C2A CAA 1
BOND C3A C4A 1
BOND C3A CMA 1
BOND CAA CBA 1
BOND CBA CGA 1
BOND CGA O1A 2
BOND CGA O2A 1
BOND NB C1B 1
BOND NB C4B 1
BOND C1B C2B 1
BOND C2B C3B 1
BOND C2B CMB 1
BOND C3B C4B 1
BOND C3B CAB 1
BOND CAB CBB 1
BOND NC C1C 1
BOND NC C4C 1
BOND C1C C2C 1
BOND C2C C3C 1
BOND C2C CMC 1
BOND C3C C4C 1
BOND C3C CAC 1
BOND CAC CBC 1
BOND ND C1D 1
BOND ND C4D 1
BOND C1D C2D 1
BOND C2D C3D 1
BOND C2D CMD 1
BOND C3D C4D 1
BOND C3D CAD 1
BOND CAD CBD 1
BOND CBD CGD 1
BOND CGD O1D 2
BOND CGD O2D 1
END
Revision:	760
Committed:	Mon Nov 21 14:59:34 2005 UTC (19 years, 6 months ago) by tim
Content type:	text/plain
File size:	14559 byte(s)
Log Message:	adding openbabel data files
#	User	Rev	Content
1	tim	760	##############################################################################
2			# #
3			# Open Babel file: resdata.txt #
4			# #
5			# Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. #
6			# Some portions Copyright (c) 2001-2003 by Geoffrey R. Hutchison #
7			# Part of the Open Babel package, under the GNU General Public License (GPL)#
8			# #
9			# Residue records are specified as follows: (used by pdb.cpp:OBResidueData) #
10			# RES <name> #
11			# ATOM Name Type Hybridization (hydrogens are implicit) #
12			# BOND Name1 Name2 BondOrder (where Name1, Name2 are ATOM records)#
13			# END #
14			# #
15			##############################################################################
16
17			RES ALA
18			ATOM CA C3 3
19			ATOM N Nam 2
20			ATOM CB C3 3
21			ATOM C Cac 2
22			ATOM O O2 2
23			BOND CA N 1
24			BOND CA CB 1
25			BOND CA C 1
26			BOND C O 2
27			BOND N H 1
28			BOND N HN 1
29			BOND HA CA 1
30			BOND 1HB CB 1
31			BOND 2HB CB 1
32			BOND 3HB CB 1
33			END
34
35			RES ARG
36			ATOM CA C3 3
37			ATOM N Nam 2
38			ATOM CB C3 3
39			ATOM C Cac 2
40			ATOM O O2 2
41			ATOM CG C3 3
42			ATOM CD C3 3
43			ATOM NE Ng+ 2
44			ATOM CZ C+ 2
45			ATOM NH2 Ng+ 2
46			ATOM NH1 Ng+ 2
47			BOND CA N 1
48			BOND CA CB 1
49			BOND CA C 1
50			BOND C O 2
51			BOND CB CG 1
52			BOND CG CD 1
53			BOND CD NE 1
54			BOND NE CZ 1
55			BOND CZ NH2 2
56			BOND CZ NH1 1
57			BOND N H 1
58			BOND HN N 1
59			BOND NH1 1HH1 1
60			BOND NH1 2HH1 1
61			BOND NE HE 1
62			BOND NH2 1HH2 1
63			BOND NH2 2HH2 1
64			BOND NH1 HH1 1
65			BOND NH2 HH2 1
66			BOND HA CA 1
67			BOND 1HB CB 1
68			BOND 2HB CB 1
69			BOND 1HD CD 1
70			BOND 2HD CD 1
71			BOND 1HG CG 1
72			BOND 2HG CG 1
73			END
74
75			RES ARZ
76			ATOM CA C3 3
77			ATOM N Nam 2
78			ATOM CB C3 3
79			ATOM C Cac 2
80			ATOM O O2 2
81			ATOM CG C3 3
82			ATOM CD C3 3
83			ATOM NE Ng+ 2
84			ATOM CZ C+ 2
85			ATOM NH2 Ng+ 2
86			ATOM NH1 Ng+ 2
87			BOND CA N 1
88			BOND CA CB 1
89			BOND CA C 1
90			BOND C O 2
91			BOND CB CG 1
92			BOND CG CD 1
93			BOND CD NE 1
94			BOND NE CZ 1
95			BOND CZ NH2 1
96			BOND CZ NH1 2
97			BOND N H 1
98			BOND N HN 1
99			BOND NH1 HH1 1
100			BOND NE HE 1
101			BOND NH2 1HH2 1
102			BOND NH2 2HH2 1
103			END
104
105			RES ASN
106			ATOM CA C3 3
107			ATOM N Nam 2
108			ATOM CB C3 3
109			ATOM C Cac 2
110			ATOM O O2 2
111			ATOM CG C3 3
112			ATOM ND2 Nam 2
113			ATOM OD1 O2 2
114			BOND CA N 1
115			BOND CA CB 1
116			BOND CA C 1
117			BOND C O 2
118			BOND CB CG 1
119			BOND CG ND2 1
120			BOND CG OD1 2
121			BOND N H 1
122			BOND N HN 1
123			BOND HA CA 1
124			BOND 1HB CB 1
125			BOND 2HB CB 1
126			BOND ND2 1HD2 1
127			BOND ND2 2HD2 1
128			BOND ND2 HD2 1
129			END
130
131			RES ASP
132			ATOM CA C3 3
133			ATOM N Nam 2
134			ATOM CB C3 3
135			ATOM C Cac 2
136			ATOM O O2 2
137			ATOM CG C2 2
138			ATOM OD2 O2 2
139			ATOM OD1 O3 3
140			BOND CA N 1
141			BOND CA CB 1
142			BOND CA C 1
143			BOND C O 2
144			BOND CB CG 1
145			BOND CG OD2 2
146			BOND CG OD1 1
147			BOND N H 1
148			BOND N HN 1
149			BOND HA CA 1
150			BOND 1HB CB 1
151			BOND 2HB CB 1
152			END
153
154			RES ASH
155			ATOM CA C3 3
156			ATOM N Nam 2
157			ATOM CB C3 3
158			ATOM C Cac 2
159			ATOM O O2 2
160			ATOM CG C2 2
161			ATOM OD2 O3 3
162			ATOM OD1 O2 2
163			BOND CA N 1
164			BOND CA CB 1
165			BOND CA C 1
166			BOND C O 2
167			BOND CB CG 1
168			BOND CG OD2 1
169			BOND CG OD1 2
170			BOND N H 1
171			BOND N HN 1
172			BOND OD2 HD2 1
173			END
174
175			RES CYS
176			ATOM CA C3 3
177			ATOM N Nam 2
178			ATOM CB C3 3
179			ATOM C Cac 2
180			ATOM O O2 2
181			ATOM SG S3 3
182			BOND SG CB 1
183			BOND CA N 1
184			BOND CA CB 1
185			BOND CA C 1
186			BOND C O 2
187			BOND CB SG 1
188			BOND N H 1
189			BOND N HN 1
190			BOND CA HA 1
191			BOND 1HB CB 1
192			BOND 2HB CB 1
193			BOND SG HG 1
194			END
195
196			RES CYX
197			ATOM CA C3 3
198			ATOM N Nam 2
199			ATOM CB C3 3
200			ATOM C Cac 2
201			ATOM O O2 2
202			ATOM SG S3 3
203			BOND CA N 1
204			BOND CA CB 1
205			BOND CA C 1
206			BOND C O 2
207			BOND CB SG 1
208			BOND N H 1
209			END
210
211			RES GLN
212			ATOM CA C3 3
213			ATOM N Nam 2
214			ATOM CB C3 3
215			ATOM C Cac 2
216			ATOM O O2 2
217			ATOM CG C3 3
218			ATOM CD C2 2
219			ATOM NE2 Nam 2
220			ATOM OE1 O2 2
221			BOND CA N 1
222			BOND CA CB 1
223			BOND CA C 1
224			BOND C O 2
225			BOND CB CG 1
226			BOND CG CD 1
227			BOND CD NE2 1
228			BOND CD OE1 2
229			BOND N H 1
230			BOND N HN 1
231			BOND CA HA 1
232			BOND 1HB CB 1
233			BOND 2HB CB 1
234			BOND 1HG CG 1
235			BOND 2HG CG 1
236			BOND NE2 1HE2 1
237			BOND NE2 2HE2 1
238			BOND NE2 HE2 1
239			END
240
241			RES GLU
242			ATOM CA C3 3
243			ATOM N Nam 2
244			ATOM CB C3 3
245			ATOM C Cac 2
246			ATOM O O2 2
247			ATOM CG C3 3
248			ATOM CD C2 2
249			ATOM OE2 O3 3
250			ATOM OE1 O2 2
251			BOND CA N 1
252			BOND CA CB 1
253			BOND CA C 1
254			BOND C O 2
255			BOND CB CG 1
256			BOND CG CD 1
257			BOND CD OE2 1
258			BOND CD OE1 2
259			BOND N H 1
260			BOND N 1H 1
261			BOND N 2H 1
262			BOND N 3H 1
263			BOND HA CA 1
264			BOND 1HB CB 1
265			BOND 2HB CB 1
266			BOND 1HG CG 1
267			BOND 2HG CG 1
268			END
269
270			RES GLY
271			ATOM CA C3 3
272			ATOM N Nam 2
273			ATOM C Cac 2
274			ATOM O O2 2
275			BOND CA N 1
276			BOND CA C 1
277			BOND C O 2
278			BOND N H 1
279			BOND N HN 1
280			BOND 1HA CA 1
281			BOND 2HA CA 1
282			END
283
284			RES GLZ
285			ATOM CA C3 3
286			ATOM N Nam 2
287			ATOM CB C3 3
288			ATOM C Cac 2
289			ATOM O O2 2
290			ATOM CG C3 3
291			ATOM CD C2 2
292			ATOM OE2 O3 3
293			ATOM OE1 O2 2
294			BOND CA N 1
295			BOND CA CB 1
296			BOND CA C 1
297			BOND C O 2
298			BOND CB CG 1
299			BOND CG CD 1
300			BOND CD OE2 1
301			BOND CD OE1 2
302			BOND N H 1
303			BOND OE2 HE2 1
304			END
305
306			RES HID
307			ATOM CA C3 3
308			ATOM N Nam 2
309			ATOM CB C3 3
310			ATOM C C3 3
311			ATOM O O2 2
312			ATOM CG C2 2
313			ATOM ND1 Npl 2
314			ATOM CD2 C2 2
315			ATOM NE2 N2 2
316			ATOM CE1 C2 2
317			BOND CA N 1
318			BOND CA CB 1
319			BOND CA C 1
320			BOND C O 2
321			BOND CB CG 1
322			BOND CG ND1 1
323			BOND CG CD2 2
324			BOND CD2 NE2 1
325			BOND NE2 CE1 2
326			BOND CE1 ND1 1
327			BOND N H 1
328			BOND ND1 HD1 1
329			END
330
331			RES HIE
332			ATOM CA C3 3
333			ATOM N Nam 2
334			ATOM CB C3 3
335			ATOM C Cac 2
336			ATOM O O2 2
337			ATOM CG C2 2
338			ATOM ND1 Npl 2
339			ATOM CD2 C2 2
340			ATOM NE2 Npl 2
341			ATOM CE1 C3 3
342			BOND CA N 1
343			BOND CA CB 1
344			BOND CA C 1
345			BOND C O 2
346			BOND CB CG 1
347			BOND CG ND1 1
348			BOND CG CD2 2
349			BOND CD2 NE2 1
350			BOND NE2 CE1 1
351			BOND CE1 ND1 1
352			BOND N H 1
353			BOND NE2 HE2 1
354			END
355
356			RES HIP
357			ATOM CA C3 3
358			ATOM N Nam 2
359			ATOM CB C3 3
360			ATOM C Cac 2
361			ATOM O O2 2
362			ATOM CG C2 2
363			ATOM ND1 Npl 2
364			ATOM CD2 C2 2
365			ATOM NE2 Npl 2
366			ATOM CE1 C3 3
367			BOND CA N 1
368			BOND CA CB 1
369			BOND CA C 1
370			BOND C O 2
371			BOND CB CG 1
372			BOND CG ND1 1
373			BOND CG CD2 2
374			BOND CD2 NE2 1
375			BOND NE2 CE1 1
376			BOND CE1 ND1 1
377			BOND N H 1
378			BOND ND1 HD1 1
379			BOND NE2 HE2 1
380			END
381
382			RES HIS
383			ATOM CA C3 3
384			ATOM N Nam 2
385			ATOM CB C3 3
386			ATOM C Cac 2
387			ATOM O O2 2
388			ATOM CG C2 2
389			ATOM ND1 Npl 2
390			ATOM CD2 C2 2
391			ATOM NE2 Npl 2
392			ATOM CE1 C2 2
393			BOND CA N 1
394			BOND CA CB 1
395			BOND CA C 1
396			BOND C O 2
397			BOND CB CG 1
398			BOND CG ND1 1
399			BOND CG CD2 2
400			BOND CD2 NE2 1
401			BOND NE2 CE1 2
402			BOND CE1 ND1 1
403			BOND N H 1
404			BOND N HN 1
405			BOND HA CA 1
406			BOND 1HB CB 1
407			BOND 2HB CB 1
408			BOND 1HD ND1 1
409			BOND 2HD CD2 1
410			BOND 1HE CE1 1
411			BOND ND1 HD1 1
412			BOND NE2 HE2 1
413			END
414
415			RES ILE
416			ATOM CA C3 3
417			ATOM N Nam 2
418			ATOM CB C3 3
419			ATOM C Cac 2
420			ATOM O O2 2
421			ATOM CG2 C3 3
422			ATOM CG1 C3 3
423			ATOM CD1 C3 3
424			BOND CA N 1
425			BOND CA CB 1
426			BOND CA C 1
427			BOND C O 2
428			BOND CB CG2 1
429			BOND CB CG1 1
430			BOND CG1 CD1 1
431			BOND N H 1
432			BOND N HN 1
433			BOND CA HA 1
434			BOND HB CB 1
435			BOND 1HG1 CG1 1
436			BOND 2HG1 CG1 1
437			BOND 1HG2 CG2 1
438			BOND 2HG2 CG2 1
439			BOND 3HG2 CG2 1
440			BOND 1HD1 CD1 1
441			BOND 2HD1 CD1 1
442			BOND 3HD1 CD1 1
443			END
444
445			RES LEU
446			ATOM CA C3 3
447			ATOM N Nam 2
448			ATOM CB C3 3
449			ATOM C Cac 2
450			ATOM O O2 2
451			ATOM CG C3 3
452			ATOM CD1 C3 3
453			ATOM CD2 C3 3
454			BOND CA N 1
455			BOND CA CB 1
456			BOND CA C 1
457			BOND C O 2
458			BOND CB CG 1
459			BOND CG CD1 1
460			BOND CG CD2 1
461			BOND N H 1
462			BOND N HN 1
463			BOND HA CA 1
464			BOND 1HB CB 1
465			BOND 2HB CB 1
466			BOND 1HD1 CD1 1
467			BOND 2HD1 CD1 1
468			BOND 3HD1 CD1 1
469			BOND 1HD2 CD2 1
470			BOND 2HD2 CD2 1
471			BOND 3HD2 CD2 1
472			BOND HG CG 1
473			END
474
475			RES LYS
476			ATOM CA C3 3
477			ATOM N Nam 2
478			ATOM CB C3 3
479			ATOM C Cac 2
480			ATOM O O2 2
481			ATOM CG C3 3
482			ATOM CD C3 3
483			ATOM CE C3 3
484			ATOM NZ N3+ 3
485			BOND CA N 1
486			BOND CA CB 1
487			BOND CA C 1
488			BOND C O 2
489			BOND CB CG 1
490			BOND CG CD 1
491			BOND CD CE 1
492			BOND CE NZ 1
493			BOND N H 1
494			BOND N HN 1
495			BOND HA CA 1
496			BOND 1HB CB 1
497			BOND 2HB CB 1
498			BOND 1HD CD 1
499			BOND 2HD CD 1
500			BOND 1HG CG 1
501			BOND 2HG CG 1
502			BOND 1HE CE 1
503			BOND 2HE CE 1
504			BOND NZ 3HZ 1
505			BOND NZ HZ3 1
506			BOND NZ 2HZ 1
507			BOND NZ HZ2 1
508			BOND NZ 1HZ 1
509			BOND NZ HZ1 1
510			END
511
512			RES LYZ
513			ATOM CA C3 3
514			ATOM N Nam 2
515			ATOM CB C3 3
516			ATOM C Cac 2
517			ATOM O O2 2
518			ATOM CG C3 3
519			ATOM CD C3 3
520			ATOM CE C3 3
521			ATOM NZ N3+ 3
522			BOND CA N 1
523			BOND CA CB 1
524			BOND CA C 1
525			BOND C O 2
526			BOND CB CG 1
527			BOND CG CD 1
528			BOND CD CE 1
529			BOND CE NZ 1
530			BOND N H 1
531			BOND NZ HZ2 1
532			BOND NZ HZ1 1
533			END
534
535			RES MET
536			ATOM CA C3 3
537			ATOM N Nam 2
538			ATOM CB C3 3
539			ATOM C Cac 2
540			ATOM O O2 2
541			ATOM CG C3 3
542			ATOM SD S3 3
543			ATOM CE C3 3
544			BOND CA N 1
545			BOND CA CB 1
546			BOND CA C 1
547			BOND C O 2
548			BOND CB CG 1
549			BOND CG SD 1
550			BOND SD CE 1
551			BOND N H 1
552			BOND N HN 1
553			BOND HA CA 1
554			BOND 1HB CB 1
555			BOND 2HB CB 1
556			BOND 1HG CG 1
557			BOND 2HG CG 1
558			BOND 1HE CE 1
559			BOND 2HE CE 1
560			BOND 3HE CE 1
561			END
562
563			RES PHE
564			ATOM CA C3 3
565			ATOM N Nam 2
566			ATOM CB C3 3
567			ATOM C Cac 2
568			ATOM O O2 2
569			ATOM CG Car 2
570			ATOM CD1 Car 2
571			ATOM CD2 Car 2
572			ATOM CE2 Car 2
573			ATOM CZ Car 2
574			ATOM CE1 Car 2
575			BOND CA N 1
576			BOND CA CB 1
577			BOND CA C 1
578			BOND C O 2
579			BOND CB CG 1
580			BOND CG CD1 1
581			BOND CG CD2 2
582			BOND CD2 CE2 1
583			BOND CE2 CZ 2
584			BOND CZ CE1 1
585			BOND CE1 CD1 2
586			BOND N H 1
587			BOND N HN 1
588			BOND HA CA 1
589			BOND 1HB CB 1
590			BOND 2HB CB 1
591			BOND 1HD CD1 1
592			BOND 2HD CD2 1
593			BOND 1HE CE1 1
594			BOND 2HE CE2 1
595			BOND HZ CZ 1
596			END
597
598			RES PRO
599			ATOM CA C3 3
600			ATOM C Cac 2
601			ATOM CB C3 3
602			ATOM N Nam 2
603			ATOM CD C3 3
604			ATOM CG C3 3
605			ATOM O O2 2
606			BOND CA C 1
607			BOND CA CB 1
608			BOND CA N 1
609			BOND N CD 1
610			BOND CD CG 1
611			BOND CG CB 1
612			BOND C O 2
613			BOND 1HB CB 1
614			BOND 2HB CB 1
615			BOND 1HG CG 1
616			BOND 2HG CG 1
617			BOND 1HD CD 1
618			BOND 2HD CD 1
619			BOND HA CA 1
620			BOND HN N 1
621			END
622
623			RES PSE
624			ATOM CA C3 3
625			ATOM N Nam 2
626			ATOM CB C3 3
627			ATOM C Cac 2
628			ATOM O O2 2
629			ATOM OG O3 3
630			ATOM PD P3 3
631			ATOM OE2 O- 3
632			ATOM OE3 O- 3
633			ATOM OE1 O- 3
634			BOND CA N 1
635			BOND CA CB 1
636			BOND CA C 1
637			BOND C O 2
638			BOND CB OG 1
639			BOND OG PD 1
640			BOND PD OE2 1
641			BOND PD OE3 1
642			BOND PD OE1 1
643			BOND N H 1
644			END
645
646			RES PSM
647			ATOM CA C3 3
648			ATOM N Nam 2
649			ATOM CB C3 3
650			ATOM C Cac 2
651			ATOM O O2 2
652			ATOM OG O3 3
653			ATOM PD P3 3
654			ATOM OE2 O- 3
655			ATOM OE3 O- 3
656			ATOM OE1 O- 3
657			BOND CA N 1
658			BOND CA CB 1
659			BOND CA C 1
660			BOND C O 2
661			BOND CB OG 1
662			BOND OG PD 1
663			BOND PD OE2 1
664			BOND PD OE3 1
665			BOND PD OE1 1
666			BOND N H 1
667			BOND OE3 HE3 1
668			END
669
670			RES PTM
671			ATOM CA C3 3
672			ATOM N Nam 2
673			ATOM CB C3 3
674			ATOM C Cac 2
675			ATOM O O2 2
676			ATOM CG Car 2
677			ATOM CD1 Car 2
678			ATOM CD2 Car 2
679			ATOM CE2 Car 2
680			ATOM CZ Car 2
681			ATOM OH O3 3
682			ATOM CE1 Car 2
683			ATOM PQ P3 3
684			ATOM OI3 O- 3
685			ATOM OI2 O- 3
686			ATOM OI1 O- 3
687			BOND CA N 1
688			BOND CA CB 1
689			BOND CA C 1
690			BOND C O 2
691			BOND CB CG 1
692			BOND CG CD1 2
693			BOND CG CD2 1
694			BOND CD2 CE2 2
695			BOND CE2 CZ 1
696			BOND CZ OH 1
697			BOND CZ CE1 2
698			BOND CE1 CD1 1
699			BOND OH PQ 1
700			BOND PQ OI3 1
701			BOND PQ OI2 1
702			BOND PQ OI1 1
703			BOND N H 1
704			BOND OI2 HI2 1
705			END
706
707			RES PTY
708			ATOM CA C3 3
709			ATOM N Nam 2
710			ATOM CB C3 3
711			ATOM C Cac 2
712			ATOM O O2 2
713			ATOM CG Car 2
714			ATOM CD1 Car 2
715			ATOM CD2 Car 2
716			ATOM CE2 Car 2
717			ATOM CZ Car 2
718			ATOM OH O3 3
719			ATOM CE1 Car 2
720			ATOM PQ P3 3
721			ATOM OI3 O- 3
722			ATOM OI2 O- 3
723			ATOM OI1 O- 3
724			BOND CA N 1
725			BOND CA CB 1
726			BOND CA C 1
727			BOND C O 2
728			BOND CB CG 1
729			BOND CG CD1 2
730			BOND CG CD2 1
731			BOND CD2 CE2 2
732			BOND CE2 CZ 1
733			BOND CZ OH 1
734			BOND CZ CE1 2
735			BOND CE1 CD1 1
736			BOND OH PQ 1
737			BOND PQ OI3 1
738			BOND PQ OI2 1
739			BOND PQ OI1 1
740			BOND N H 1
741			END
742
743			RES SER
744			ATOM CA C3 3
745			ATOM N Nam 2
746			ATOM CB C3 3
747			ATOM C Cac 2
748			ATOM O O2 2
749			ATOM OG O3 3
750			BOND CA N 1
751			BOND CA CB 1
752			BOND CA C 1
753			BOND C O 2
754			BOND CB OG 1
755			BOND N H 1
756			BOND N HN 1
757			BOND HA CA 1
758			BOND 1HB CB 1
759			BOND 2HB CB 1
760			BOND OG HG 1
761			END
762
763			RES THR
764			ATOM CA C3 3
765			ATOM N Nam 2
766			ATOM CB C3 3
767			ATOM C Cac 2
768			ATOM O O2 2
769			ATOM CG2 C3 3
770			ATOM OG1 O3 3
771			BOND CA N 1
772			BOND CA CB 1
773			BOND CA C 1
774			BOND C O 2
775			BOND CB CG2 1
776			BOND CB OG1 1
777			BOND N H 1
778			BOND HN N 1
779			BOND N 1H 1
780			BOND N 2H 1
781			BOND N 3H 1
782			BOND OG1 HG1 1
783			BOND OG1 1HG 1
784			BOND HB CB 1
785			BOND HA CA 1
786			BOND 1HG2 CG2 1
787			BOND 2HG2 CG2 1
788			BOND 3HG2 CG2 1
789			END
790
791			RES TRP
792			ATOM CA C3 3
793			ATOM N Nam 2
794			ATOM CB C3 3
795			ATOM C Cac 2
796			ATOM O O2 2
797			ATOM CG Car 2
798			ATOM CD1 Car 2
799			ATOM CD2 Car 2
800			ATOM CE3 Car 2
801			ATOM CE2 Car 2
802			ATOM CZ2 Car 2
803			ATOM NE1 Nar 2
804			ATOM CH2 Car 2
805			ATOM CZ3 Car 2
806			BOND CA N 1
807			BOND CA CB 1
808			BOND CA C 1
809			BOND C O 2
810			BOND CB CG 1
811			BOND CG CD1 2
812			BOND CG CD2 1
813			BOND CD2 CE3 2
814			BOND CD2 CE2 1
815			BOND CE2 CZ2 2
816			BOND CE2 NE1 1
817			BOND NE1 CD1 1
818			BOND CZ2 CH2 1
819			BOND CH2 CZ3 2
820			BOND CZ3 CE3 1
821			BOND N H 1
822			BOND N HN 1
823			BOND HA CA 1
824			BOND 1HB CB 1
825			BOND 2HB CB 1
826			BOND 1HD CD1 1
827			BOND 1HE CE1 1
828			BOND 2HZ CZ2 1
829			BOND 3HZ CZ3 1
830			BOND 3HE CE3 1
831			BOND 2HH CH2 1
832			BOND NE1 HE1 1
833			BOND NE1 1HE 1
834			END
835
836			RES TYR
837			ATOM CA C3 3
838			ATOM N Nam 2
839			ATOM CB C3 3
840			ATOM C Cac 2
841			ATOM O O2 2
842			ATOM CG Car 2
843			ATOM CD1 Car 2
844			ATOM CD2 Car 2
845			ATOM CE2 Car 2
846			ATOM CZ Car 2
847			ATOM OH O3 3
848			ATOM CE1 Car 2
849			BOND CA N 1
850			BOND CA CB 1
851			BOND CA C 1
852			BOND C O 2
853			BOND CB CG 1
854			BOND CG CD1 2
855			BOND CG CD2 1
856			BOND CD2 CE2 2
857			BOND CE2 CZ 1
858			BOND CZ OH 1
859			BOND CZ CE1 2
860			BOND CE1 CD1 1
861			BOND N H 1
862			BOND OH HH 1
863			BOND N HN 1
864			BOND HA CA 1
865			BOND 1HB CB 1
866			BOND 2HB CB 1
867			BOND 1HD CD1 1
868			BOND 2HD CD2 1
869			BOND 1HE CE1 1
870			BOND 2HE CE2 1
871			BOND HZ CZ 1
872			END
873
874			RES VAL
875			ATOM CA C3 3
876			ATOM N Nam 2
877			ATOM CB C3 3
878			ATOM C Cac 2
879			ATOM O O2 2
880			ATOM CG2 C3 3
881			ATOM CG1 C3 3
882			BOND CA N 1
883			BOND CA CB 1
884			BOND CA C 1
885			BOND C O 2
886			BOND CB CG2 1
887			BOND CB CG1 1
888			BOND N H 1
889			BOND N HN 1
890			BOND HA CA 1
891			BOND HB CB 1
892			BOND 1HG1 CG1 1
893			BOND 2HG1 CG1 1
894			BOND 3HG1 CG1 1
895			BOND 1HG2 CG2 1
896			BOND 2HG2 CG2 1
897			BOND 3HG2 CG2 1
898			END
899
900			RES TIP
901			ATOM OH2 O3 3
902			BOND OH2 H1 1
903			BOND OH2 H2 1
904			END
905
906			RES HOH
907			ATOM O O3 3
908			ATOM 1H
909			ATOM 2H
910			BOND O 1H 1
911			BOND O 2H 1
912			END
913
914			RES WAT
915			ATOM O O3 3
916			ATOM H1
917			ATOM H2
918			BOND O H1 1
919			BOND O H2 1
920			END
921
922			RES INH
923			ATOM P
924			ATOM O1P
925			ATOM O2P
926			ATOM O3P
927			ATOM O5
928			ATOM C5
929			ATOM C4
930			ATOM O4
931			ATOM C3
932			ATOM C1
933			ATOM O3
934			ATOM C2
935			ATOM O2
936			ATOM N9
937			ATOM C8
938			ATOM N7
939			ATOM C6
940			ATOM O6
941			ATOM N1
942			ATOM N3
943			BOND P O1P 2
944			BOND P O2P 1
945			BOND P O3P 1
946			BOND P O5 1
947			BOND O5 C5 1
948			BOND C5 C4 1
949			BOND C4 O4 1
950			BOND C4 C3 1
951			BOND O4 C1 1
952			BOND C3 O3 1
953			BOND C3 C2 1
954			BOND O3 H1 1
955			BOND C2 O2 1
956			BOND C2 C1 1
957			BOND O2 H2 1
958			BOND C1 N9 1
959			BOND N9 C8 1
960			BOND N9 C4 1
961			BOND C8 N7 2
962			BOND N7 C5 1
963			BOND C5 C6 1
964			BOND C6 O6 2
965			BOND C6 N1 1
966			BOND N1 C2 1
967			BOND N1 H3 1
968			BOND C2 N3 2
969			BOND N3 C4 1
970			END
971
972			RES UMP
973			ATOM N1
974			ATOM C2
975			ATOM C6
976			ATOM C1
977			ATOM N3
978			ATOM O2
979			ATOM C4
980			ATOM C5
981			ATOM O4
982			ATOM C3
983			ATOM O3
984			ATOM O5
985			ATOM P
986			ATOM O1P
987			ATOM O2P
988			ATOM O3P
989			BOND N1 C2 1
990			BOND N1 C6 1
991			BOND N1 C1 1
992			BOND C2 N3 1
993			BOND C2 O2 1
994			BOND C2 H5 1
995			BOND N3 C4 1
996			BOND N3 H1 1
997			BOND C4 C5 1
998			BOND C4 O4 1
999			BOND C4 H6 1
1000			BOND C5 C6 1
1001			BOND C5 H7 1
1002			BOND C5 H8 1
1003			BOND C6 H9 1
1004			BOND C6 H10 1
1005			BOND O2 H2 1
1006			BOND O4 H3 1
1007			BOND C1 C2 1
1008			BOND C1 O4 1
1009			BOND C1 H11 1
1010			BOND C2 C3 1
1011			BOND C2 H12 1
1012			BOND C2 H13 1
1013			BOND C3 C4 1
1014			BOND C3 O3 1
1015			BOND C3 H14 1
1016			BOND C4 H15 1
1017			BOND O3 H4 1
1018			BOND C5 O5 1
1019			BOND C5 H16 1
1020			BOND C5 H17 1
1021			BOND O5 P 1
1022			BOND P O1P 2
1023			BOND P O2P 2
1024			BOND P O3P 2
1025			END
1026
1027			RES HED
1028			ATOM C1
1029			ATOM O1
1030			ATOM C2
1031			ATOM S3
1032			ATOM S4
1033			ATOM C5
1034			ATOM C6
1035			ATOM O6
1036			BOND C1 O1 2
1037			BOND C1 C2 1
1038			BOND C2 S3 1
1039			BOND S3 S4 1
1040			BOND S4 C5 1
1041			BOND C5 C6 1
1042			BOND C6 O6 2
1043			END
1044
1045			RES HEM
1046			ATOM FE
1047			ATOM NA
1048			ATOM NB
1049			ATOM NC
1050			ATOM ND
1051			ATOM CHA
1052			ATOM C1A
1053			ATOM C4D
1054			ATOM CHB
1055			ATOM C4A
1056			ATOM C1B
1057			ATOM CHC
1058			ATOM C4B
1059			ATOM C1C
1060			ATOM CHD
1061			ATOM C4C
1062			ATOM C1D
1063			ATOM C2A
1064			ATOM C3A
1065			ATOM CAA
1066			ATOM CMA
1067			ATOM CBA
1068			ATOM CGA
1069			ATOM O1A
1070			ATOM O2A
1071			ATOM C2B
1072			ATOM C3B
1073			ATOM CMB
1074			ATOM CAB
1075			ATOM CBB
1076			ATOM C2C
1077			ATOM C3C
1078			ATOM CMC
1079			ATOM CAC C3 3
1080			ATOM CBC
1081			ATOM C2D
1082			ATOM C3D
1083			ATOM CMD
1084			ATOM CAD
1085			ATOM CBD
1086			ATOM CGD
1087			ATOM O1D
1088			ATOM O2D
1089			BOND FE NA 1
1090			BOND FE NB 1
1091			BOND FE NC 1
1092			BOND FE ND 1
1093			BOND CHA C1A 1
1094			BOND CHA C4D 1
1095			BOND CHB C4A 1
1096			BOND CHB C1B 1
1097			BOND CHC C4B 1
1098			BOND CHC C1C 1
1099			BOND CHD C4C 1
1100			BOND CHD C1D 1
1101			BOND NA C1A 1
1102			BOND NA C4A 1
1103			BOND C1A C2A 1
1104			BOND C2A C3A 1
1105			BOND C2A CAA 1
1106			BOND C3A C4A 1
1107			BOND C3A CMA 1
1108			BOND CAA CBA 1
1109			BOND CBA CGA 1
1110			BOND CGA O1A 2
1111			BOND CGA O2A 1
1112			BOND NB C1B 1
1113			BOND NB C4B 1
1114			BOND C1B C2B 1
1115			BOND C2B C3B 1
1116			BOND C2B CMB 1
1117			BOND C3B C4B 1
1118			BOND C3B CAB 1
1119			BOND CAB CBB 1
1120			BOND NC C1C 1
1121			BOND NC C4C 1
1122			BOND C1C C2C 1
1123			BOND C2C C3C 1
1124			BOND C2C CMC 1
1125			BOND C3C C4C 1
1126			BOND C3C CAC 1
1127			BOND CAC CBC 1
1128			BOND ND C1D 1
1129			BOND ND C4D 1
1130			BOND C1D C2D 1
1131			BOND C2D C3D 1
1132			BOND C2D CMD 1
1133			BOND C3D C4D 1
1134			BOND C3D CAD 1
1135			BOND CAD CBD 1
1136			BOND CBD CGD 1
1137			BOND CGD O1D 2
1138			BOND CGD O2D 1
1139			END