B1	B2	KR	REQ	REFERENCE
OW	HW	553.0000	0.9572	
HW	HW	553.0000	1.5136	
C*	HC	340.0000	1.0800	
C	C2	317.0000	1.5220	"GLY,ASP,GLU"
C	C3	317.0000	1.5220	END
C	CA	469.0000	1.4000	TYR
C	CB	447.0000	1.4190	GUA
C	CD	469.0000	1.4000	TYR
C	CH	317.0000	1.5220	AA
C	CJ	410.0000	1.4440	URA
C	CM	410.0000	1.4440	THY
C	CT	317.0000	1.5220	
C	N	490.0000	1.3350	AA
C	N*	424.0000	1.3830	"CYT,URA"
C	NA	418.0000	1.3880	URAGUA
C	NC	457.0000	1.3580	CYT
C	O	570.0000	1.2290	"URAGUA,CYT,AA"
C	O2	656.0000	1.2500	"GLU,ASP"
C	OH	450.0000	1.3640	TYR
C*	C2	317.0000	1.4950	TRP(OL)
C*	CB	388.0000	1.4590	TRP
C*	CG	546.0000	1.3520	TRP
C*	CT	317.0000	1.4950	TRP(OL)
C*	CW	546.0000	1.3520	TRP
C2	C2	260.0000	1.5260	AA(OL)
C2	C3	260.0000	1.5260	ILE(OL)
C2	CA	317.0000	1.5100	"PHE,TYR"
C2	CC	317.0000	1.5040	HIS
C2	CH	260.0000	1.5260	"AA,SUG"
C2	N	337.0000	1.4490	GLY(OL)
C2	N2	337.0000	1.4630	ARG(OL)
C2	N3	367.0000	1.4710	LYS(OL)
C2	NT	367.0000	1.4710	GLY
C2	OH	386.0000	1.4250	"SUG(OL),SER"
C2	OS	320.0000	1.4250	SUG(OL)
C2	S	222.0000	1.8100	CYX(OL)
C2	SH	222.0000	1.8100	CYS(OL)
C3	CH	260.0000	1.5260	ALA
C3	CM	317.0000	1.5100	THY(use std C-C)
C3	N	337.0000	1.4490	TEST!!!!
C3	N*	337.0000	1.4750	9 methyl bases
C3	N2	337.0000	1.4630	ARG(OL)
C3	N3	367.0000	1.4710	
C3	OH	386.0000	1.4250	"SUG(OL),SER"
C3	OS	320.0000	1.4250	DMP
C3	S	222.0000	1.8100	MET(OL)
C3	SH	222.0000	1.8100	CYS(OL)
CA	CA	469.0000	1.4000	"TRP,TYR,PHE"
CA	CB	469.0000	1.4040	ADE
CA	CD	469.0000	1.4000	"PHE,TYR"
CA	CJ	427.0000	1.4330	CYT
CA	CM	427.0000	1.4330	
CA	CN	469.0000	1.4000	TRP
CA	CT	317.0000	1.5100	"PHE,TYR"
CA	HC	340.0000	1.0800	
CA	N2	481.0000	1.3400	ARG
CA	NA	427.0000	1.3810	GUA
CA	NC	483.0000	1.3390	"ADE,GUA,CYT"
CB	CB	520.0000	1.3700	"ADE,GUA"
CB	CD	469.0000	1.4000	TRP
CB	CN	447.0000	1.4190	TRP
CB	N*	436.0000	1.3740	"ADE,GUA"
CB	NB	414.0000	1.3910	"ADE,GUA,HIS"
CB	NC	461.0000	1.3540	"ADE,GUA"
CC	CF	512.0000	1.3750	HIS
CC	CG	518.0000	1.3710	HIS
CC	CT	317.0000	1.5040	HIS
CC	CV	512.0000	1.3750	HIS
CC	CW	518.0000	1.3710	HIS
CC	NA	422.0000	1.3850	HIS
CC	NB	410.0000	1.3940	"ADE,GUA,HIS"
CD	CD	469.0000	1.4000	"TRP,TYR,PHE"
CD	CN	469.0000	1.4000	TRP
CE	N*	440.0000	1.3710	"ADE,GUA"
CE	NB	529.0000	1.3040	"ADE,GUA"
CF	NB	410.0000	1.3940	"ADE,GUA,HIS"
CG	NA	427.0000	1.3810	"TRP,HIS"
CH	CH	260.0000	1.5260	"SUG(as in CH-C2),ILE"
CH	N	337.0000	1.4490	AA
CH	N*	337.0000	1.4750	"ADE,GUA,CYT,URA"
CH	NT	367.0000	1.4710	AA
CH	OH	386.0000	1.4250	"RSUG,THR"
CH	OS	320.0000	1.4250	SUG
CI	NC	502.0000	1.3240	ADE
CJ	CJ	549.0000	1.3500	"URA,CYT"
CJ	CM	549.0000	1.3500	THY
CJ	N*	448.0000	1.3650	"URA,CYT"
CK	HC	340.0000	1.0800	
CK	N*	440.0000	1.3710	
CK	NB	529.0000	1.3040	
CM	CM	549.0000	1.3500	
CM	CT	317.0000	1.5100	
CM	HC	340.0000	1.0800	
CM	N*	448.0000	1.3650	
CN	NA	428.0000	1.3800	TRP
CP	NA	477.0000	1.3430	HIS
CP	NB	488.0000	1.3350	HIS(MOD)
CQ	HC	340.0000	1.0800	
CQ	NC	502.0000	1.3240	
CR	HC	340.0000	1.0800	
CR	NA	477.0000	1.3430	HIS
CR	NB	488.0000	1.3350	HIS(MOD)
CT	CT	310.0000	1.5260	
CT	HC	331.0000	1.0900	
CT	N	337.0000	1.4490	
CT	N*	337.0000	1.4750	
CT	N2	337.0000	1.4630	ARG(OL)
CT	N3	367.0000	1.4710	LYS(OL)
CT	OH	320.0000	1.4100	
CT	OS	320.0000	1.4100	
CT	S	222.0000	1.8100	CYX(OL)
CT	SH	222.0000	1.8100	CYS(OL)
CV	HC	340.0000	1.0800	
CV	NB	410.0000	1.3940	"ADE,GUA,HIS"
CW	HC	340.0000	1.0800	
CW	NA	427.0000	1.3810	"TRP,HIS"
H	N	434.0000	1.0100	AA
H	N2	434.0000	1.0100	"URA,GUA,HIS"
H	NA	434.0000	1.0100	"URA,GUA,HIS"
H2	N	434.0000	1.0100	AA
H2	N2	434.0000	1.0100	"ADE,GUA,CYT,GLN,ASN,ARG"
H2	NT	434.0000	1.0100	AA(END)
H3	N2	434.0000	1.0100	"ADE,GUA,CYT,GLN,ASN,ARG"
H3	N3	434.0000	1.0100	LYS(OL)
HO	OH	553.0000	0.9600	SUG(OL)
HO	OS	553.0000	0.9600	SUG(OL)
HS	SH	274.0000	1.3360	CYS(OL)
LP	S	600.0000	0.6790	
LP	SH	600.0000	0.6790	
O2	P	525.0000	1.4800	SUG(OL)
OH	P	230.0000	1.6100	SUG(OL)
OS	P	230.0000	1.6100	SUG(OL)
S	S	166.0000	2.0380	CYX(OL)  SCHERAGA
C2	CB	450.0000	1.5100	HEME (from parmuni.dat)
C3	CB	300.0000	1.5100	HEME (from parmuni.dat)
CB	CC	460.0000	1.4400	HEME (from parmuni.dat)
CB	CY	450.0000	1.5100	HEME (from parmuni.dat)
CC	CD	250.0000	1.4000	HEME (from parmuni.dat)
CC	NO	180.0000	1.3800	HEME (from parmuni.dat)
CC	NP	180.0000	1.3800	HEME (from parmuni.dat)
CH	N3	367.0000	1.4710	LYS(OL) (from parmuni.dat)
CX	CY	450.0000	1.3500	HEME (from parmuni.dat)
FE	NB	70.0000	2.0500	HEME (from parmuni.dat)
FE	NO	70.0000	2.0000	HEME (from parmuni.dat)
FE	NP	70.0000	2.0000	HEME (from parmuni.dat)
FE	W	70.0000	2.0100	HEME (from parmuni.dat)
