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diff CADDSuite-1.6/data/OpenBabel/resdata.txt @ 10:eda78e0f5df6 draft default tip

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author marcel
date Sun, 30 Nov 2014 03:46:08 -0500
parents 488032d372e1
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--- a/CADDSuite-1.6/data/OpenBabel/resdata.txt	Sat Dec 15 13:16:40 2012 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,1139 +0,0 @@
-##############################################################################
-#                                                                            #
-#                   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 data.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