A1	A2	A3	KTHETA	THETAEQ	REFERENCE
C	C2	C2	63.0000	112.4000	GLU
C	C2	CH	63.0000	112.4000	ASP
C	C2	JQ	63.0000	112.4000	GLU OPLS (JTR 12-11-85)
C	C2	JZ	63.0000	112.4000	ASP OPLS (JTR 12-11-85)
C	C2	N	80.0000	110.3000	GLY   WORK DONE ON 6/23/82
C	C2	N3	80.0000	111.2000	CHARGED N-TERM GLY (ANALOGY W/ABOVE)
C	C2	NT	80.0000	111.2000	"GLY   JCP 76, 1439"
C	CA	CA	85.0000	120.0000	TYR(OL)
C	CA	HC	35.0000	120.0000	
C	CB	CB	85.0000	119.2000	GUA
C	CB	NB	70.0000	130.0000	GUA
C	CD	CD	85.0000	120.0000	TYR(OL)
C	CH	C2	63.0000	111.1000	AA
C	CH	C3	63.0000	111.1000	ALA
C	CH	CH	63.0000	111.1000	ILE
C	CH	JQ	63.0000	111.1000	AA OPLS (JTR 12-11-85)
C	CH	JV	63.0000	111.1000	ALA OPLS (JTR 12-11-85)
C	CH	JW	63.0000	111.1000	ALA OPLS (JTR 12-11-85)
C	CH	JZ	63.0000	111.1000	ILE   OPLS (JTR 12/11/85)
C	CH	N	63.0000	110.1000	AA     WORK DONE ON 6/23/82
C	CH	N3	63.0000	110.1000	AA     WORK DONE ON 6/23/82
C	CH	NT	80.0000	109.7000	AA
C	CJ	CJ	85.0000	120.7000	URA
C	CM	C3	85.0000	119.7000	THY
C	CM	CJ	85.0000	120.7000	THY
C	CM	CM	85.0000	120.7000	
C	CM	CT	70.0000	119.7000	
C	CM	HC	35.0000	119.7000	
C	CM	JJ	85.0000	120.7000	THY
C	CM	JV	85.0000	119.7000	THY OPLS (JTR 12-11-85)
C	CM	JW	85.0000	119.7000	THY OPLS (JTR 12-11-85)
C	CT	CT	63.0000	111.1000	AA
C	CT	HC	35.0000	109.5000	
C	CT	N	63.0000	110.1000	AA     WORK DONE ON 6/23/82
C	CT	N3	80.0000	111.2000	Amino terminal residues
C	JB	JB	85.0000	119.2000	GUA
C	JB	NB	70.0000	130.0000	GUA
C	JD	JD	85.0000	120.0000	TYR(OL)
C	JJ	JJ	85.0000	120.7000	URA
C	JQ	C2	63.0000	112.4000	GLU OPLS (JTR 12-11-85)
C	JQ	CH	63.0000	112.4000	ASP OPLS (JTR 12-11-85)
C	JQ	JQ	63.0000	112.4000	GLU OPLS (JTR 12-11-85)
C	JQ	JZ	63.0000	112.4000	ASP OPLS (JTR 12-11-85)
C	JQ	N	80.0000	110.3000	"GLY ABOVE, OPLS (JTR 12-11-85)"
C	JQ	N3	80.0000	111.2000	CHARGED N-TERM GLY (ANALOGY W/ABOVE)
C	JQ	NT	80.0000	111.2000	"GLYJCP 76,1439 OPLS (JTR 12-11-85)"
C	JZ	C2	63.0000	111.1000	AA  OPLS (JTR 12/11/85)
C	JZ	C3	63.0000	111.1000	ALA   OPLS (JTR 12/11/85)
C	JZ	CH	63.0000	111.1000	ILE   OPLS (JTR 12/11/85)
C	JZ	JQ	63.0000	111.1000	AA  OPLS (JTR 12/11/85)
C	JZ	JV	63.0000	111.1000	ALA   OPLS (JTR 12/11/85)
C	JZ	JW	63.0000	111.1000	ALA   OPLS (JTR 12/11/85)
C	JZ	JZ	63.0000	111.1000	ILE   OPLS (JTR 12/11/85)
C	JZ	N	63.0000	110.1000	"AA 6/23/82, OPLS (JTR 12/11/85)"
C	JZ	N3	63.0000	110.1000	"AA 6/23/82, OPLS (JTR 12/11/85)"
C	JZ	NT	80.0000	109.7000	AA  OPLS (JTR 12/11/85)
C	N	C2	50.0000	121.9000	PRO(OL)
C	N	C3	50.0000	121.9000	TEST!!!!!!!!
C	N	CH	50.0000	121.9000	AA(OL)
C	N	CT	50.0000	121.9000	
C	N	H	35.0000	119.8000	AA(OL)
C	N	H2	35.0000	120.0000	"GLN,ASN                 **"
C	N	JQ	50.0000	121.9000	PRO(OL) OPLS (JTR 12-11-85)
C	N	JV	50.0000	121.9000	TEST!!!!!!!!  OPLS (JTR 12-11-85)
C	N	JW	50.0000	121.9000	TEST!!!!!!!!  OPLS (JTR 12-11-85)
C	N	JZ	50.0000	121.9000	AA(OL)  OPLS (JTR 12-11-85)
C	N*	CH	70.0000	117.6000	"URA,CYT"
C	N*	CJ	70.0000	121.6000	"URA,CYT"
C	N*	CM	70.0000	121.6000	
C	N*	CT	70.0000	117.6000	
C	N*	H	35.0000	119.2000	
C	N*	JJ	70.0000	121.6000	"URA,CYT"
C	N*	JZ	70.0000	117.6000	"URA,CYT OPLS (JTR 12-11-85)"
C	NA	C	70.0000	126.4000	URA
C	NA	CA	70.0000	125.2000	GUA
C	NA	H	35.0000	116.8000	"GUA,URA(2)"
C	NA	JA	70.0000	125.2000	GUA
C	NC	CA	70.0000	120.5000	CYT
C	NC	JA	70.0000	120.5000	CYT
C	OH	HO	35.0000	113.0000	TYR(PHENOL)     HARMONY MEOH
C*	C2	CH	63.0000	115.6000	TRP(OL)
C*	CB	CA	85.0000	134.9000	TRP(OL)
C*	CB	CD	85.0000	134.9000	TRP(OL)
C*	CB	CN	85.0000	108.8000	TRP(OL)
C*	CG	NA	70.0000	108.7000	TRP(OL)
C*	CT	CT	63.0000	115.6000	TRP(OL)
C*	CT	HC	35.0000	109.5000	
C*	CW	HC	35.0000	120.0000	
C*	CW	NA	70.0000	108.7000	TRP(OL)
C2	C	N	70.0000	116.6000	GLY             GELIN
C2	C	O	80.0000	120.4000	ASN(OL)         GELIN
C2	C	O2	70.0000	117.0000	"GLU(OL)          SCH JPC 79,2379"
C2	C	OH	50.0000	115.0000	DOHE END GROUP FOR PROTEINS
C2	C*	CB	70.0000	128.6000	TRP(OL)
C2	C*	CG	70.0000	125.0000	TRP(OL)
C2	C*	CW	70.0000	125.0000	TRP(OL)
C2	C2	C2	63.0000	112.4000	"PRO,LYS"
C2	C2	C3	63.0000	112.4000	
C2	C2	CH	63.0000	112.4000	MET
C2	C2	JB	46.5000	112.0000	HEME
C2	C2	JQ	63.0000	112.4000	"PRO,LYS OPLS (JTR 12-11-85)"
C2	C2	JV	63.0000	112.4000	OPLS
C2	C2	JW	63.0000	112.4000	OPLS
C2	C2	JZ	63.0000	112.4000	MET OPLS (JTR 12-11-85)
C2	C2	N	80.0000	111.2000	"PRO JCP 76,1439"
C2	C2	N2	80.0000	111.2000	"ARG   JCP 76, 1439"
C2	C2	N3	80.0000	111.2000	"LYS(OL)   JCP 76, 1439"
C2	C2	NT	80.0000	111.2000	"PRO   JCP 76, 1439"
C2	C2	OS	80.0000	109.5000	THF fit
C2	C2	S	50.0000	114.7000	"MET            SCHERAGA  JPC 79,1428"
C2	CA	CA	70.0000	120.0000	PHE(OL)
C2	CA	CD	70.0000	120.0000	PHE(OL)
C2	CC	CF	70.0000	131.9000	HIS(OL)
C2	CC	CG	70.0000	129.0500	HIS(OL)
C2	CC	CV	70.0000	131.9000	HIS(OL)
C2	CC	CW	70.0000	129.0500	HIS(OL)
C2	CC	NA	70.0000	122.2000	HIS(OL)
C2	CC	NB	70.0000	121.0500	HIS(OL)
C2	CH	C3	63.0000	111.5000	LEU
C2	CH	CH	63.0000	111.5000	"SUG,ILE"
C2	CH	JV	63.0000	111.5000	LEU  OPLS (JTR 12-11-85)
C2	CH	JW	63.0000	111.5000	LEU  OPLS (JTR 12-11-85)
C2	CH	JZ	63.0000	111.5000	"SUG,ILE  OPLS (JTR 12/11/85)"
C2	CH	N	80.0000	109.7000	"ALA    JACS 94, 2657"
C2	CH	N*	80.0000	109.5000	SUG
C2	CH	N3	80.0000	109.7000	AA     by analogy to NT-CH-C2
C2	CH	NT	80.0000	109.7000	AA
C2	CH	OH	80.0000	109.5000	SUG (END GROUP)
C2	CH	OS	80.0000	109.5000	SUG
C2	J*	JB	70.0000	128.6000	TRP(OL)
C2	J*	JG	70.0000	125.0000	TRP(OL) OPLS (JTR 12-11-85)
C2	JA	JD	70.0000	120.0000	PHE(OL)
C2	JB	JB	70.0000	126.5000	HEME
C2	JB	JC	70.0000	126.5000	HEME
C2	JC	JF	70.0000	131.9000	HIS(OL)
C2	JC	JG	70.0000	129.0500	HIS(OL)
C2	JC	NA	70.0000	122.2000	HIS(OL)
C2	JC	NB	70.0000	121.0500	HIS(OL)
C2	JK	JB	70.0000	128.6000	TRP(OL) OPLS (JTR 10-22-90)
C2	JK	JK	70.0000	120.0000	"PHE,TYR OPLS (JTR 6-29-89)"
C2	JK	NA	70.0000	122.2000	"HIS(OL), OPLS (JTR 10-22-90)"
C2	JK	NB	70.0000	121.0500	"HIS(OL), OPLS (JTR 12-11-90)"
C2	JQ	C2	63.0000	112.4000	"PRO,LYS OPLS (JTR 12-11-85)"
C2	JQ	CH	63.0000	112.4000	MET OPLS (JTR 12-11-85)
C2	JQ	JB	46.5000	112.0000	HEME  OPLS (JTR 12-11-85)
C2	JQ	JQ	63.0000	112.4000	"PRO,LYS OPLS (JTR 12-11-85)"
C2	JQ	JZ	63.0000	112.4000	MET OPLS (JTR 12-11-85)
C2	JQ	N	80.0000	111.2000	"PRO JCP 76,1439 OPLS (JTR 12-11-85)"
C2	JQ	N2	80.0000	111.2000	"ARG JCP 76,1439 OPLS (JTR 12-11-85)"
C2	JQ	N3	80.0000	111.2000	"LYS(OL),ABOVE, OPLS (JTR 12-11-85)"
C2	JQ	NT	80.0000	111.2000	"PROJCP76,1439 OPLS (JTR 12-11-85)"
C2	JQ	OS	80.0000	109.5000	THF fit OPLS (JTR 12-11-85)
C2	JQ	S	50.0000	114.7000	"MET ABOVE, OPLS (JTR 12-11-85)"
C2	JZ	C3	63.0000	111.5000	LEU OPLS (JTR 12/11/85)
C2	JZ	CH	63.0000	111.5000	"SUG,ILE  OPLS (JTR 12/11/85)"
C2	JZ	JV	63.0000	111.5000	LEU OPLS (JTR 12/11/85)
C2	JZ	JW	63.0000	111.5000	LEU OPLS (JTR 12/11/85)
C2	JZ	JZ	63.0000	111.5000	"SUG,ILE  OPLS (JTR 12/11/85)"
C2	JZ	N	80.0000	109.7000	"ALA JACS94,2657 OPLS (JTR 12/11/85)"
C2	JZ	N*	80.0000	109.5000	SUG OPLS (JTR 12/11/85)
C2	JZ	N3	80.0000	109.7000	"AA  above, OPLS (JTR 12-11-85)"
C2	JZ	NT	80.0000	109.7000	AA  OPLS (JTR 12/11/85)
C2	JZ	OH	80.0000	109.5000	SUG (END GROUP) OPLS (JTR 12/11/85)
C2	JZ	OS	80.0000	109.5000	SUG OPLS (JTR 12/11/85)
C2	N	CH	50.0000	118.0000	"PRO(OL)DETAR JACS 99,1232"
C2	N	H	38.0000	118.4000	AA(OL)
C2	N	JZ	50.0000	118.0000	"PRO(OL)above, OPLS (JTR 12-11-85)"
C2	N2	CA	50.0000	123.2000	ARG(OL)
C2	N2	H2	35.0000	118.4000	ARG(OL)
C2	N2	H3	35.0000	118.4000	ARG
C2	N2	J4	50.0000	123.2000	ARG(OL) OPLS (JTR 09-22-86)
C2	N2	JA	50.0000	123.2000	ARG(OL)
C2	N3	H3	35.0000	109.5000	LYS
C2	NT	H2	35.0000	109.5000	AA
C2	OH	HO	55.0000	108.5000	"SUG,SER(OL,mod)"
C2	OS	C2	100.0000	111.8000	DME based
C2	OS	C3	100.0000	111.8000	DME based
C2	OS	HO	55.0000	108.5000	SUG
C2	OS	JQ	100.0000	111.8000	DME based OPLS (JTR 12-11-85)
C2	OS	JV	100.0000	111.8000	DME based  OPLS (JTR 12-11-85)
C2	OS	JW	100.0000	111.8000	DME based  OPLS (JTR 12-11-85)
C2	OS	P	100.0000	120.5000	SUG(OL)
C2	S	C3	62.0000	98.9000	MET(OL)
C2	S	JV	62.0000	98.9000	MET(OL)  OPLS (JTR 12-11-85)
C2	S	JW	62.0000	98.9000	MET(OL)  OPLS (JTR 12-11-85)
C2	S	LP	150.0000	96.7000	
C2	S	S	68.0000	103.7000	"CYX(OL)        SCHERAGA  JPC 79,1428"
C2	SH	HS	44.0000	96.0000	CYS(OL)
C2	SH	LP	150.0000	96.7000	
C3	C	N	70.0000	116.6000	ACET(OL)        BENEDETTI
C3	C	O	80.0000	120.4000	ACET(OL)
C3	C	O2	70.0000	117.0000	"GLU(OL)          SCH JPC 79,2379"
C3	C2	CH	63.0000	112.4000	ILE
C3	C2	JZ	63.0000	112.4000	ILE OPLS (JTR 12-11-85)
C3	C2	OS	80.0000	109.5000	MEE
C3	CH	C3	63.0000	111.5000	VAL
C3	CH	CH	63.0000	111.5000	ILE
C3	CH	JQ	63.0000	111.5000	LEU OPLS (JTR 12-11-85)
C3	CH	JV	63.0000	111.5000	VAL  OPLS (JTR 12-11-85)
C3	CH	JW	63.0000	111.5000	VAL  OPLS (JTR 12-11-85)
C3	CH	JZ	63.0000	111.5000	ILE   OPLS (JTR 12/11/85)
C3	CH	N	80.0000	109.5000	**
C3	CH	N3	80.0000	109.7000	"AA  ABOVE, OPLS (JTR 12-11-85)"
C3	CH	NT	80.0000	109.7000	AA
C3	CH	OH	80.0000	109.5000	THR
C3	CM	CJ	85.0000	119.7000	THY
C3	CM	JJ	85.0000	119.7000	THY
C3	JB	JB	70.0000	126.5000	HEME
C3	JB	JC	70.0000	126.5000	HEME
C3	JQ	CH	63.0000	112.4000	ILE OPLS (JTR 12-11-85)
C3	JQ	JZ	63.0000	112.4000	ILE OPLS (JTR 12-11-85)
C3	JQ	OS	80.0000	109.5000	MEE OPLS (JTR 12-11-85)
C3	JZ	C3	63.0000	111.5000	VAL OPLS (JTR 12/11/85)
C3	JZ	CH	63.0000	111.5000	ILE   OPLS (JTR 12/11/85)
C3	JZ	JQ	63.0000	111.5000	LEU OPLS (JTR 12/11/85)
C3	JZ	JV	63.0000	111.5000	VAL  OPLS (JTR 12-11-85)
C3	JZ	JW	63.0000	111.5000	VAL  OPLS (JTR 12-11-85)
C3	JZ	JZ	63.0000	111.5000	ILE   OPLS (JTR 12/11/85)
C3	JZ	N	80.0000	109.5000	** OPLS (JTR 12/11/85)
C3	JZ	NT	80.0000	109.7000	AA  OPLS (JTR 12-11-85)
C3	JZ	OH	80.0000	109.5000	THR OPLS (JTR 12/11/85)
C3	N	H	38.0000	118.4000	TEST!!!!!!!
C3	N*	CB	70.0000	125.8000	"9 methylated guan,aden"
C3	N*	CE	70.0000	128.8000	Methylated purines
C3	N*	CK	70.0000	128.8000	
C3	N*	JB	70.0000	125.8000	"9 methylated guan,aden"
C3	N*	JE	70.0000	128.8000	Methylated purines
C3	N2	CA	50.0000	123.2000	ARG(OL)
C3	N2	H2	35.0000	118.4000	ARG(OL)
C3	N2	JA	50.0000	123.2000	ARG(OL)
C3	N3	H3	35.0000	109.5000	
C3	OH	HO	55.0000	108.5000	"SUG,SER(OL,mod)"
C3	OS	JQ	100.0000	111.8000	DME based OPLS (JTR 12-11-85)
C3	OS	P	100.0000	120.5000	DMPhos based
C3	S	JQ	62.0000	98.9000	MET(OL) OPLS (JTR 12-11-85)
C3	S	LP	150.0000	96.7000	
C3	S	S	68.0000	103.7000	"CYX(OL)        SCHERAGA  JPC 79,1428"
C3	SH	HS	44.0000	96.0000	CYS(OL)
C3	SH	LP	150.0000	96.7000	
CA	C	CA	85.0000	120.0000	TYR(OL)         GELIN
CA	C	OH	70.0000	120.0000	TYR(OL)        GELIN
CA	C2	CH	63.0000	114.0000	"PHE(OL)         SCH JPC  79,2379"
CA	CA	CA	85.0000	120.0000	PHE(OL)
CA	CA	CB	85.0000	120.0000	TRP(OL)
CA	CA	CN	85.0000	120.0000	TRP(OL)
CA	CA	CT	70.0000	120.0000	PHE(OL)
CA	CA	HC	35.0000	120.0000	
CA	CB	CB	85.0000	117.3000	ADE
CA	CB	CN	85.0000	116.2000	TRP
CA	CB	NB	70.0000	132.4000	ADE
CA	CD	CD	85.0000	120.0000	PHE
CA	CJ	CJ	85.0000	117.0000	CYT
CA	CM	CM	85.0000	117.0000	
CA	CM	HC	35.0000	123.3000	
CA	CN	CB	85.0000	122.7000	TRP
CA	CN	NA	70.0000	132.8000	TRP(OL)
CA	CT	CT	63.0000	114.0000	"PHE(OL)         SCH JPC  79,2379"
CA	CT	HC	35.0000	109.5000	
CA	N2	CT	50.0000	123.2000	ARG(OL)
CA	N2	H	35.0000	120.0000	ARG(OL)
CA	N2	H2	35.0000	120.0000	"ADE,CYT,GUA,ARG"
CA	N2	H3	35.0000	120.0000	"ADE,CYT,GUA,ARG"
CA	NA	H	35.0000	118.0000	GUA
CA	NC	CB	70.0000	112.2000	GUA
CA	NC	CI	70.0000	118.6000	ADE
CA	NC	CQ	70.0000	118.6000	
CB	C	NA	70.0000	111.3000	GUA
CB	C	O	80.0000	128.8000	GUA
CB	C*	CG	85.0000	106.4000	TRP(OL)
CB	C*	CT	70.0000	128.6000	TRP(OL)
CB	C*	CW	85.0000	106.4000	TRP(OL)
CB	C*	HC	35.0000	126.8000	
CB	CA	HC	35.0000	120.0000	
CB	CA	N2	70.0000	123.5000	ADE
CB	CA	NC	70.0000	117.3000	ADE
CB	CB	N*	70.0000	106.2000	"GUA,ADE"
CB	CB	NB	70.0000	110.4000	"GUA,ADE"
CB	CB	NC	70.0000	127.7000	"GUA,ADE"
CB	CD	CD	85.0000	120.0000	TRP(OL)
CB	CN	CD	85.0000	122.7000	TRP
CB	CN	NA	70.0000	104.4000	
CB	N*	CE	70.0000	105.4000	"GUA,ADE"
CB	N*	CH	70.0000	125.8000	"GUA,ADE"
CB	N*	CK	70.0000	105.4000	
CB	N*	CT	70.0000	125.8000	
CB	N*	H	35.0000	127.3000	
CB	NB	CE	70.0000	103.8000	"GUA,ADE"
CB	NB	CK	70.0000	103.8000	
CB	NC	CI	70.0000	111.0000	ADE
CB	NC	CQ	70.0000	111.0000	
CC	C2	CH	63.0000	113.1000	HIS(OL)
CC	CF	NB	70.0000	109.9000	HIS(OL)
CC	CG	NA	70.0000	105.9000	HIS(OL)
CC	CT	CT	63.0000	113.1000	HIS(OL)
CC	CT	HC	35.0000	109.5000	
CC	CV	HC	35.0000	120.0000	
CC	CV	NB	70.0000	120.0000	HIS(OL)
CC	CW	HC	35.0000	120.0000	
CC	CW	NA	70.0000	120.0000	HIS(OL)
CC	NA	CP	70.0000	107.3000	HIS(OL)
CC	NA	CR	70.0000	120.0000	HIS(OL)
CC	NA	H	35.0000	120.0000	HIS(OL)
CC	NB	CP	70.0000	105.3000	HIS(OL)
CC	NB	CR	70.0000	117.0000	HIS(OL)
CD	C	CD	85.0000	120.0000	TYR(OL)         GELIN
CD	C	OH	70.0000	120.0000	TYR(OL)        GELIN
CD	CA	CD	85.0000	120.0000	PHE(OL)
CD	CB	CN	85.0000	116.2000	TRP
CD	CD	CD	85.0000	120.0000	PHE(OL)
CD	CD	CN	85.0000	120.0000	TRP(OL)
CD	CN	NA	70.0000	132.8000	TRP(OL)
CE	N*	CH	70.0000	128.8000	"GUA,ADE"
CE	N*	CT	70.0000	128.8000	
CE	N*	H	35.0000	127.3000	
CF	CC	NA	70.0000	105.9000	HIS(OL)
CF	NB	CP	70.0000	105.3000	HIS(OL)
CF	NB	CR	70.0000	105.3000	HIS(OL)
CG	CC	NA	70.0000	108.7500	HIS(OL)
CG	CC	NB	70.0000	109.9000	HIS(OL)
CG	NA	CN	70.0000	111.6000	TRP(OL)
CG	NA	CP	70.0000	107.3000	HIS(OL)
CG	NA	CR	70.0000	107.3000	HIS(OL)
CG	NA	H	35.0000	126.3500	HIS(OL)
CH	C	N	70.0000	116.6000	AA(OL)
CH	C	O	80.0000	120.4000	AA(OL)
CH	C	O2	65.0000	117.0000	"AA(OL)          SCH JPC 79,2379"
CH	C	OH	70.0000	115.0000	"ACID(OL)        SCH JPC 79,2379"
CH	C2	CH	63.0000	112.4000	"SUG,LEU"
CH	C2	JK	63.0000	114.0000	"PHE,TYR OPLS (JTR 6-29-89)"
CH	C2	JQ	63.0000	112.4000	MET OPLS (JTR 12-11-85)
CH	C2	JV	63.0000	112.4000	ILE OPLS (JTR 12-11-85)
CH	C2	JW	63.0000	112.4000	ILE OPLS (JTR 12-11-85)
CH	C2	JZ	63.0000	112.4000	"SUG,LEU OPLS (JTR 12-11-85)"
CH	C2	OH	80.0000	109.5000	"SER,end sugar"
CH	C2	OS	80.0000	109.5000	SUG
CH	C2	S	50.0000	114.7000	"CYX            SCHERAGA  JPC 79,1428"
CH	C2	SH	50.0000	108.6000	CYS
CH	CH	CH	63.0000	111.5000	SUG
CH	CH	JQ	63.0000	111.5000	"SUG,ILE  OPLS (JTR 12-11-85)"
CH	CH	JV	63.0000	111.5000	ILE   OPLS (JTR 12-11-85)
CH	CH	JW	63.0000	111.5000	ILE   OPLS (JTR 12-11-85)
CH	CH	JZ	63.0000	111.5000	SUG  OPLS (JTR 12/11/85)
CH	CH	N	80.0000	109.7000	"ILE    JACS 94, 2657"
CH	CH	N*	80.0000	109.5000	SUG
CH	CH	N3	80.0000	111.2000	"LYS(OL)   JCP 76, 1439"
CH	CH	NT	80.0000	109.7000	AA
CH	CH	OH	80.0000	109.5000	"THR,end sugar"
CH	CH	OS	80.0000	109.5000	SUG
CH	JQ	CH	63.0000	112.4000	"SUG,LEU OPLS (JTR 12-11-85)"
CH	JQ	JQ	63.0000	112.4000	MET OPLS (JTR 12-11-85)
CH	JQ	JV	63.0000	112.4000	ILE OPLS (JTR 12-11-85)
CH	JQ	JW	63.0000	112.4000	ILE OPLS (JTR 12-11-85)
CH	JQ	JZ	63.0000	112.4000	"SUG,LEU OPLS (JTR 12-11-85)"
CH	JQ	OH	80.0000	109.5000	"SER,end sugar OPLS (JTR 12-11-85)"
CH	JQ	OS	80.0000	109.5000	SUG OPLS (JTR 12-11-85)
CH	JQ	S	50.0000	114.7000	"CYX SCH JPC79,1428  OPLS (JTR 12-11-85"
CH	JQ	SH	50.0000	108.6000	CYS OPLS (JTR 12-11-85)
CH	JZ	CH	63.0000	111.5000	SUG  OPLS (JTR 12/11/85)
CH	JZ	JQ	63.0000	111.5000	"SUG,ILE  OPLS (JTR 12/11/85)"
CH	JZ	JV	63.0000	111.5000	ILE   OPLS (JTR 12/11/85)
CH	JZ	JW	63.0000	111.5000	ILE   OPLS (JTR 12/11/85)
CH	JZ	JZ	63.0000	111.5000	SUG  OPLS (JTR 12/11/85)
CH	JZ	N	80.0000	109.7000	"ILE JACS94,2657 OPLS (JTR 12/11/85)"
CH	JZ	N*	80.0000	109.5000	SUG  OPLS (JTR 12/11/85)
CH	JZ	N3	80.0000	111.2000	"LYS(OL) JCP76,1439 OPLS (JTR 12-11-85)"
CH	JZ	NT	80.0000	109.7000	AA  OPLS (JTR 12-11-85)
CH	JZ	OH	80.0000	109.5000	"THR,end sugar  OPLS (JTR 12/11/85)"
CH	JZ	OS	80.0000	109.5000	SUG  OPLS (JTR 12/11/85)
CH	N	H	38.0000	118.4000	AA(OL)
CH	N	JQ	50.0000	118.0000	"PRO(OL)above, OPLS (JTR 12-11-85)"
CH	N*	CJ	70.0000	121.2000	"URA,CYT"
CH	N*	CK	70.0000	128.8000	
CH	N*	CM	70.0000	121.2000	
CH	N*	JJ	70.0000	121.2000	"URA,CYT"
CH	N3	H3	35.0000	109.5000	LYS
CH	NT	H2	35.0000	109.5000	GLY
CH	OH	HO	55.0000	108.5000	"THR(OL),SUG"
CH	OS	CH	100.0000	111.8000	SUG(dme based)
CH	OS	HO	55.0000	108.5000	SUG
CH	OS	JZ	100.0000	111.8000	SUG(dme based) OPLS (JTR 12-11-85)
CH	OS	P	100.0000	120.5000	SUG
CJ	C	NA	70.0000	114.1000	URA
CJ	C	O	80.0000	125.3000	URA
CJ	CA	N2	70.0000	120.1000	CYT
CJ	CA	NC	70.0000	121.5000	CYT
CJ	CJ	N*	70.0000	121.2000	CYT
CJ	CM	CT	85.0000	119.7000	
CJ	N*	CT	70.0000	121.2000	
CJ	N*	H	35.0000	119.2000	
CK	N*	CT	70.0000	128.8000	
CM	C	NA	70.0000	114.1000	THY
CM	C	O	80.0000	125.3000	THY
CM	CA	N2	70.0000	120.1000	
CM	CA	NC	70.0000	121.5000	
CM	CJ	N*	70.0000	121.2000	THY
CM	CM	CT	70.0000	119.7000	
CM	CM	HC	35.0000	119.7000	
CM	CM	N*	70.0000	121.2000	
CM	CT	HC	35.0000	109.5000	
CM	JJ	N*	70.0000	121.2000	THY
CM	N*	CT	70.0000	121.2000	
CM	N*	H	35.0000	119.2000	
CN	CA	HC	35.0000	120.0000	
CN	NA	CW	70.0000	111.6000	TRP(OL)
CN	NA	H	35.0000	123.1000	TRP
CP	NA	H	35.0000	126.3500	HIS(OL)
CR	NA	CW	70.0000	120.0000	HIS(OL)
CR	NA	H	35.0000	120.0000	HIS(OL)
CR	NB	CV	70.0000	117.0000	HIS(OL)
CT	C	N	70.0000	116.6000	
CT	C	O	80.0000	120.4000	
CT	C	O2	70.0000	117.0000	"GLU(OL)          SCH JPC 79,2379"
CT	C*	CW	70.0000	125.0000	TRP(OL)
CT	CC	CV	70.0000	120.0000	HIS(OL)
CT	CC	CW	70.0000	120.0000	HIS(OL)
CT	CC	NA	70.0000	120.0000	HIS(OL)
CT	CC	NB	70.0000	120.0000	HIS(OL)
CT	CT	CT	40.0000	109.5000	
CT	CT	HC	35.0000	109.5000	
CT	CT	N	80.0000	109.7000	"ALA    JACS 94, 2657"
CT	CT	N*	50.0000	109.5000	
CT	CT	N2	80.0000	111.2000	"ARG   JCP 76, 1439"
CT	CT	N3	80.0000	111.2000	"LYS(OL)   JCP 76, 1439"
CT	CT	OH	50.0000	109.5000	
CT	CT	OS	50.0000	109.5000	
CT	CT	S	50.0000	114.7000	"CYX            SCHERAGA  JPC 79,1428"
CT	CT	SH	50.0000	108.6000	CYS
CT	N	CT	50.0000	118.0000	"PRO(OL)         DETAR JACS 99,1232"
CT	N	H	38.0000	118.4000	
CT	N2	H3	35.0000	118.4000	ARG(OL)
CT	N3	CT	50.0000	113.0000	proline j.phys chem 1979 p 2361
CT	N3	H3	35.0000	109.5000	LYS
CT	OH	HO	55.0000	108.5000	! End of SJW input for CT types
CT	OS	CT	60.0000	109.5000	
CT	OS	P	100.0000	120.5000	
CT	S	CT	62.0000	98.9000	MET(OL)
CT	S	LP	150.0000	96.7000	
CT	S	S	68.0000	103.7000	"CYX(OL)        SCHERAGA  JPC 79,1428"
CT	SH	HS	44.0000	96.0000	CYS(OL)
CT	SH	LP	150.0000	96.7000	
CV	CC	NA	70.0000	120.0000	HIS(OL)
CW	C*	HC	35.0000	126.8000	
CW	CC	NA	70.0000	120.0000	HIS(OL)
CW	CC	NB	70.0000	120.0000	HIS(OL)
CW	NA	H	35.0000	120.0000	HIS(OL)
H	N	H	35.0000	120.0000	"ADE,CYT,GUA,GLN,ASN     **"
H2	N2	H2	35.0000	120.0000	"ADE,CYT,GUA,GLN,ASN,ARG"
H2	NT	H2	35.0000	109.5000	AA(END)
H3	N	H3	35.0000	120.0000	"ADE,CYT,GUA,GLN,ASN     **"
H3	N2	H3	35.0000	120.0000	"ADE,CYT,GUA,GLN,ASN,ARG"
H3	N3	H3	35.0000	109.5000	LYS
H4	O4	H4	600.0000	104.5200	TIP4P MODEL OPLS (JTR 12-11-85)
H4	O4	M4	600.0000	52.2600	TIP4P MODEL OPLS (JTR 12-11-85)
HC	CK	N*	35.0000	123.0500	
HC	CK	NB	35.0000	123.0500	
HC	CM	N*	35.0000	119.1000	
HC	CQ	NC	35.0000	115.4500	
HC	CR	NA	35.0000	120.0000	
HC	CR	NB	35.0000	120.0000	
HC	CT	HC	35.0000	109.5000	
HC	CT	N	35.0000	109.5000	
HC	CT	N*	35.0000	109.5000	
HC	CT	N2	35.0000	109.5000	
HC	CT	N3	35.0000	109.5000	
HC	CT	OH	35.0000	109.5000	
HC	CT	OS	35.0000	109.5000	SUG
HC	CT	S	35.0000	109.5000	
HC	CT	SH	35.0000	109.5000	
HC	CV	NB	35.0000	120.0000	
HC	CW	NA	35.0000	120.0000	
HK	JK	NA	35.0000	120.0000	"HIS, OPLS (JTR 10-22-90)"
HK	JK	NB	35.0000	120.0000	"HIS, OPLS (JTR 10-22-90)"
HO	OH	HO	47.0000	104.5000	
HO	OH	P	45.0000	108.5000	SUG(OL)
HS	SH	HS	35.0000	92.0700	
HS	SH	LP	150.0000	96.7000	
HT	OT	HT	600.0000	104.5200	TIP3P MODEL OPLS (JTR 12-11-85)
HW	OW	HW	100.0000	104.5200	
J*	C2	CH	63.0000	115.6000	TRP(OL)
J*	C2	JZ	63.0000	115.6000	TRP(OL) OPLS (JTR 12-11-85)
J*	JB	JD	85.0000	134.9000	TRP(OL)
J*	JB	JN	85.0000	108.8000	TRP(OL)
J*	JG	NA	70.0000	108.7000	TRP(OL)
J*	JQ	CH	63.0000	115.6000	TRP(OL) OPLS (JTR 12-11-85)
J*	JQ	JZ	63.0000	115.6000	TRP(OL) OPLS (JTR 12-11-85)
J4	N2	H3	35.0000	120.0000	ARG OPLS (JTR 09-22-86)
JA	C2	CH	63.0000	114.0000	"PHE(OL)         SCH JPC  79,2379"
JA	C2	JZ	63.0000	114.0000	"PHE(OL) SCHJPC79,2379 OPLS (JTR 12-11-"
JA	JB	JB	85.0000	117.3000	ADE
JA	JB	NB	70.0000	132.4000	ADE
JA	JD	JD	85.0000	120.0000	PHE
JA	JJ	JJ	85.0000	117.0000	CYT
JA	JK	HK	35.0000	120.0000	"PHE,TYR OPLS (JTR 6-29-89)"
JA	JK	JK	85.0000	120.0000	"PHE,TYR OPLS (JTR 6-29-89)"
JA	JQ	CH	63.0000	114.0000	"PHE(OL)SCHJPC79,2379 OPLS (JTR 12-11-8"
JA	JQ	JZ	63.0000	114.0000	"PHE(OL) SCHJPC79,2379 OPLS (JTR 12-11-"
JA	N2	H	35.0000	120.0000	ARG(OL)
JA	N2	H2	35.0000	120.0000	"ADE,CYT,GUA,ARG"
JA	N2	H3	35.0000	120.0000	DOHE END GROUP FOR PROTEINS
JA	N2	JQ	50.0000	123.2000	"ARG(OL), OPLS (JTR 12-11-85)"
JA	N2	JV	50.0000	123.2000	"ARG(OL), OPLS (JTR 12-11-85)"
JA	N2	JW	50.0000	123.2000	"ARG(OL), OPLS (JTR 12-11-85)"
JA	NA	H	35.0000	118.0000	GUA
JA	NC	JB	70.0000	112.2000	GUA
JA	NC	JI	70.0000	118.6000	ADE
JA	OH	HO	35.0000	113.0000	TYR(PHENOL)  OPLS (JTR 10-25-86)
JB	C	NA	70.0000	111.3000	GUA
JB	C	O	80.0000	128.8000	GUA
JB	C2	JQ	46.5000	112.0000	HEME  OPLS (JTR 12-11-85)
JB	J*	JG	85.0000	106.4000	TRP(OL)
JB	JA	N2	70.0000	123.5000	ADE
JB	JA	NC	70.0000	117.3000	ADE
JB	JB	JC	80.0000	107.0000	HEME
JB	JB	JQ	70.0000	126.5000	HEME  OPLS (JTR 12-11-85)
JB	JB	JV	70.0000	126.5000	HEME  OPLS (JTR 12-11-85)
JB	JB	JW	70.0000	126.5000	HEME  OPLS (JTR 12-11-85)
JB	JB	JY	70.0000	120.0000	HEME
JB	JB	N*	70.0000	106.2000	"GUA,ADE"
JB	JB	NB	70.0000	110.4000	"GUA,ADE"
JB	JB	NC	70.0000	127.7000	"GUA,ADE"
JB	JC	JD	70.0000	124.2000	HEME
JB	JC	NO	70.0000	110.3000	HEME
JB	JC	NP	70.0000	110.3000	HEME
JB	JD	JD	85.0000	120.0000	TRP(OL)
JB	JK	HK	35.0000	120.0000	"PHE,TYR OPLS (JTR 10-22-90)"
JB	JK	JK	85.0000	120.0000	TRP(OL) OPLS (JTR 10-22-90)
JB	JN	JD	85.0000	122.7000	TRP
JB	JN	JK	85.0000	122.7000	TRP OPLS (JTR 10-22-90)
JB	JN	NA	70.0000	104.4000	
JB	JQ	JQ	46.5000	112.0000	HEME  OPLS (JTR 12-11-85)
JB	JY	JX	50.0000	120.0000	HEME
JB	N*	CH	70.0000	125.8000	"GUA,ADE"
JB	N*	JE	70.0000	105.4000	"GUA,ADE"
JB	N*	JV	70.0000	125.8000	"9 me-gua,ade, OPLS (JTR 12-11-85)"
JB	N*	JW	70.0000	125.8000	"9 me-gua,ade, OPLS (JTR 12-11-85)"
JB	N*	JZ	70.0000	125.8000	"GUA,ADE OPLS (JTR 12-11-85)"
JB	NB	JE	70.0000	103.8000	"GUA,ADE"
JB	NC	JI	70.0000	111.0000	ADE
JC	C2	CH	63.0000	113.1000	HIS(OL)
JC	C2	JZ	63.0000	113.1000	HIS(OL) OPLS (JTR 12-11-85)
JC	JB	JQ	70.0000	126.5000	HEME    OPLS (JTR 12-11-85)
JC	JB	JV	70.0000	126.5000	HEME  OPLS (JTR 12-11-85)
JC	JB	JW	70.0000	126.5000	HEME  OPLS (JTR 12-11-85)
JC	JB	JY	70.0000	120.0000	END OF HEME ANGLES
JC	JD	JC	70.0000	124.4000	HEME
JC	JF	NB	70.0000	109.9000	HIS(OL)
JC	JG	NA	70.0000	105.9000	HIS(OL)
JC	JQ	CH	63.0000	113.1000	HIS(OL) OPLS (JTR 12-11-85)
JC	JQ	JZ	63.0000	113.1000	HIS(OL) OPLS (JTR 12-11-85)
JC	NA	H	35.0000	126.3500	HIS(OL)
JC	NA	JP	70.0000	107.3000	HIS(OL)
JC	NB	JP	70.0000	105.3000	HIS(OL)
JC	NO	FE	50.0000	127.3000	HEME
JC	NO	JC	50.0000	105.4000	HEME
JC	NP	FE	50.0000	127.3000	HEME
JC	NP	JC	50.0000	105.4000	HEME
JD	C	JD	85.0000	120.0000	TYR(OL)         GELIN
JD	C	OH	70.0000	120.0000	TYR(OL)        GELIN
JD	JA	JD	85.0000	120.0000	PHE(OL)
JD	JA	JQ	70.0000	120.0000	PHE(OL) OPLS (JTR 12-11-85)
JD	JA	OH	70.0000	120.0000	TYR(OL)   OPLS (JTR 10-25-86)
JD	JB	JN	85.0000	116.2000	TRP
JD	JC	NO	70.0000	125.5000	HEME
JD	JC	NP	70.0000	125.5000	HEME
JD	JD	JD	85.0000	120.0000	PHE(OL)
JD	JD	JN	85.0000	120.0000	TRP(OL)
JD	JN	NA	70.0000	132.8000	TRP(OL)
JE	N*	CH	70.0000	128.8000	"GUA,ADE"
JE	N*	JV	70.0000	128.8000	"Methylated purines, OPLS (JTR 12-11-85"
JE	N*	JW	70.0000	128.8000	"Methylated purines, OPLS (JTR 12-11-85"
JE	N*	JZ	70.0000	128.8000	"GUA,ADE OPLS (JTR 12-11-85)"
JF	JC	JQ	70.0000	131.9000	"HIS(OL), OPLS (JTR 12-11-85)"
JF	JC	NA	70.0000	105.9000	HIS(OL)
JF	NB	FE	130.0000	124.8000	HEME
JF	NB	JP	70.0000	105.3000	HIS(OL)
JG	J*	JQ	70.0000	125.0000	TRP(OL) OPLS (JTR 12-11-85)
JG	JC	JQ	70.0000	129.0500	"HIS(OL), OPLS (JTR 12-11-85)"
JG	JC	NA	70.0000	108.7500	HIS(OL)
JG	JC	NB	70.0000	109.9000	HIS(OL)
JG	JK	JK	85.0000	106.4000	TRP(OL) OPLS (JTR 10-22-90)
JG	NA	H	35.0000	126.3500	HIS(OL)
JG	NA	JN	70.0000	111.6000	TRP(OL)
JG	NA	JP	70.0000	107.3000	HIS(OL)
JJ	C	NA	70.0000	114.1000	URA
JJ	C	O	80.0000	125.3000	URA
JJ	CM	JV	85.0000	119.7000	THY OPLS (JTR 12-11-85)
JJ	CM	JW	85.0000	119.7000	THY OPLS (JTR 12-11-85)
JJ	JA	N2	70.0000	120.1000	CYT
JJ	JA	NC	70.0000	121.5000	CYT
JJ	JJ	N*	70.0000	121.2000	URA
JJ	N*	JZ	70.0000	121.2000	"URA,CYT OPLS (JTR 12-11-85)"
JK	JA	JK	85.0000	120.0000	"PHE,TYR OPLS (JTR 6-29-89)"
JK	JA	OH	70.0000	120.0000	"PHE,TYR OPLS (JTR 6-29-89)"
JK	JB	JK	85.0000	134.9000	TRP(OL) OPLS (JTR 10-22-90)
JK	JB	JN	85.0000	116.2000	TRP OPLS (JTR 10-22-90)
JK	JK	HK	35.0000	120.0000	"PHE,TYR OPLS (JTR 6-29-89)"
JK	JK	JK	85.0000	120.0000	"PHE,TYR OPLS (JTR 6-29-89)"
JK	JK	JN	85.0000	120.0000	"PHE,TYR OPLS (JTR 10-22-90)"
JK	JK	NA	70.0000	108.7500	HIS(OL) OPLS (JTR 10-22-90)
JK	JK	NB	70.0000	109.9000	HIS(OL) OPLS (JTR 10-22-90)
JK	JN	NA	70.0000	132.8000	TRP(OL) OPLS (JTR 10-22-90)
JK	NA	H	35.0000	126.3500	HIS(OL) OPLS (JTR 10-22-90)
JK	NA	JK	70.0000	107.3000	HIS(OL) OPLS (JTR 10-22-90)
JK	NA	JN	70.0000	111.6000	TRP(OL) OPLS (JTR 10-22-90)
JK	NB	JK	70.0000	105.3000	HIS(OL) OPLS (JTR 10-22-90)
JN	JK	HK	35.0000	120.0000	"PHE,TYR OPLS (JTR 10-22-90)"
JN	NA	H	35.0000	124.2000	TRP
JP	NA	H	35.0000	126.3500	HIS(OL)
JP	NB	FE	130.0000	124.8000	HEME
JQ	C	N	70.0000	116.6000	"GLY GELIN, OPLS (JTR 12-11-85)"
JQ	C	O	80.0000	120.4000	"ASN(OL) GELIN, OPLS (JTR 12-11-85)"
JQ	C	O2	70.0000	117.0000	"GLU(OL) SCH JPC79,2379/ OPLS (JTR 12-11-8"
JQ	C	OH	50.0000	115.0000	"SAME, OPLS (JTR 12-11-85)"
JQ	C2	JQ	63.0000	112.4000	"PRO,LYS OPLS (JTR 12-11-85)"
JQ	C2	JZ	63.0000	112.4000	MET OPLS (JTR 12-11-85)
JQ	C2	N	80.0000	111.2000	"PRO JCP 76,1439 OPLS (JTR 12-11-85)"
JQ	C2	N2	80.0000	111.2000	"ARG JCP 76,1439 OPLS (JTR 12-11-85)"
JQ	C2	N3	80.0000	111.2000	"LYS(OL),ABOVE, OPLS (JTR 12-11-85)"
JQ	C2	NT	80.0000	111.2000	"PROJCP76,1439 OPLS (JTR 12-11-85)"
JQ	C2	OS	80.0000	109.5000	THF fit OPLS (JTR 12-11-85)
JQ	C2	S	50.0000	114.7000	"MET ABOVE, OPLS (JTR 12-11-85)"
JQ	CH	JV	63.0000	111.5000	LEU  OPLS (JTR 12-11-85)
JQ	CH	JW	63.0000	111.5000	LEU  OPLS (JTR 12-11-85)
JQ	CH	JZ	63.0000	111.5000	"SUG,ILE  OPLS (JTR 12/11/85)"
JQ	CH	N	80.0000	109.7000	"ALA JACS94,2657 OPLS (JTR 12-11-85)"
JQ	CH	N*	80.0000	109.5000	SUG OPLS (JTR 12-11-85)
JQ	CH	N3	80.0000	109.7000	"AA  ABOVE, OPLS (JTR 12-11-85)"
JQ	CH	NT	80.0000	109.7000	AA  OPLS (JTR 12-11-85)
JQ	CH	OH	80.0000	109.5000	SUG (END GROUP) OPLS (JTR 12-11-85)
JQ	CH	OS	80.0000	109.5000	SUG OPLS (JTR 12-11-85)
JQ	JC	NA	70.0000	122.2000	"HIS(OL), OPLS (JTR 12-11-85)"
JQ	JC	NB	70.0000	121.0500	"HIS(OL), OPLS (JTR 12-11-85)"
JQ	JQ	JQ	63.0000	112.4000	"PRO,LYS OPLS (JTR 12-11-85)"
JQ	JQ	JZ	63.0000	112.4000	MET OPLS (JTR 12-11-85)
JQ	JQ	N	80.0000	111.2000	"PRO JCP 76,1439 OPLS (JTR 12-11-85)"
JQ	JQ	N2	80.0000	111.2000	"ARG JCP 76,1439 OPLS (JTR 12-11-85)"
JQ	JQ	N3	80.0000	111.2000	"LYS(OL),ABOVE, OPLS (JTR 12-11-85)"
JQ	JQ	NT	80.0000	111.2000	"PROJCP76,1439 OPLS (JTR 12-11-85)"
JQ	JQ	OS	80.0000	109.5000	THF fit OPLS (JTR 12-11-85)
JQ	JQ	S	50.0000	114.7000	"MET ABOVE,OPLS (JTR 12-11-85)"
JQ	JZ	JV	63.0000	111.5000	LEU OPLS (JTR 12/11/85)
JQ	JZ	JW	63.0000	111.5000	LEU OPLS (JTR 12/11/85)
JQ	JZ	JZ	63.0000	111.5000	"SUG,ILE  OPLS (JTR 12/11/85)"
JQ	JZ	N	80.0000	109.7000	"ALA JACS94,2657 OPLS (JTR 12/11/85)"
JQ	JZ	N*	80.0000	109.5000	SUG OPLS (JTR 12/11/85)
JQ	JZ	N3	80.0000	109.7000	"AA  above, OPLS (JTR 12-11-85)"
JQ	JZ	NT	80.0000	109.7000	AA  OPLS (JTR 12/11/85)
JQ	JZ	OH	80.0000	109.5000	SUG (END GROUP) OPLS (JTR 12/11/85)
JQ	JZ	OS	80.0000	109.5000	SUG OPLS (JTR 12/11/85)
JQ	N	H	38.0000	118.4000	AA(OL) OPLS (JTR 12-11-85)
JQ	N	JZ	50.0000	118.0000	"PRO(OL)above, OPLS (JTR 12-11-85)"
JQ	N2	H2	35.0000	118.4000	ARG(OL) OPLS (JTR 12-11-85)
JQ	N2	H3	35.0000	118.4000	"SAME, OPLS (JTR 12-11-85)"
JQ	N3	H3	35.0000	109.5000	LYS OPLS (JTR 12-11-85)
JQ	NT	H2	35.0000	109.5000	AA OPLS (JTR 12-11-85)
JQ	OH	HO	55.0000	108.5000	"SUG,SER(OL,mod) OPLS (JTR 12-11-85)"
JQ	OS	HO	55.0000	108.5000	SUG OPLS (JTR 12-11-85)
JQ	OS	JQ	100.0000	111.8000	DME based OPLS (JTR 12-11-85)
JQ	OS	JV	100.0000	111.8000	DME based OPLS (JTR 12-11-85)
JQ	OS	JW	100.0000	111.8000	DME based OPLS (JTR 12-11-85)
JQ	OS	P	100.0000	120.5000	SUG(OL) OPLS (JTR 12-11-85)
JQ	S	JV	62.0000	98.9000	MET(OL) OPLS (JTR 12-11-85)
JQ	S	JW	62.0000	98.9000	MET(OL) OPLS (JTR 12-11-85)
JQ	S	LP	150.0000	96.7000	OPLS (JTR 12-11-85)
JQ	S	S	68.0000	103.7000	"CYX(OL) ABOVE, OPLS (JTR 12-11-85)"
JQ	SH	HS	44.0000	96.0000	CYS(OL)  OPLS (JTR 12-11-85)
JQ	SH	LP	150.0000	96.7000	OPLS (JTR 12-11-85)
JV	C	N	70.0000	116.6000	ACET(OL) BENEDETTI OPLS (JTR 12/11/85)
JV	C	O	80.0000	120.4000	ACET(OL) OPLS (JTR 12-11-85)
JV	C	O2	70.0000	117.0000	"GLU(OL)SCHJPC79,2379 OPLS (JTR 12-11-85)"
JV	C2	JZ	63.0000	112.4000	ILE OPLS (JTR 12-11-85)
JV	C2	OH	80.0000	109.5000	OPLS (JTR 06-09-87)
JV	C2	OS	80.0000	109.5000	MEE OPLS (JTR 12-11-85)
JV	CH	JV	63.0000	111.5000	VAL  OPLS (JTR 12-11-85)
JV	CH	JW	63.0000	111.5000	VAL  OPLS (JTR 12-11-85)
JV	CH	JZ	63.0000	111.5000	ILE   OPLS (JTR 12/11/85)
JV	CH	N	80.0000	109.5000	** OPLS (JTR 12-11-85)
JV	CH	NT	80.0000	109.7000	AA OPLS (JTR 12-11-85)
JV	CH	OH	80.0000	109.5000	THR OPLS (JTR 12-11-85)
JV	JQ	JZ	63.0000	112.4000	ILE OPLS (JTR 12-11-85)
JV	JQ	OS	80.0000	109.5000	MEE OPLS (JTR 12-11-85)
JV	JZ	JV	63.0000	111.5000	VAL  OPLS (JTR 12-11-85)
JV	JZ	JW	63.0000	111.5000	VAL  OPLS (JTR 12-11-85)
JV	JZ	JZ	63.0000	111.5000	ILE   OPLS (JTR 12/11/85)
JV	JZ	N	80.0000	109.5000	** OPLS (JTR 12/11/85)
JV	JZ	NT	80.0000	109.7000	AA  OPLS (JTR 12-11-85)
JV	JZ	OH	80.0000	109.5000	THR OPLS (JTR 12/11/85)
JV	N	H	38.0000	118.4000	TEST!!!!!!! OPLS (JTR 12-11-85)
JV	N2	H2	35.0000	118.4000	"ARG(OL), OPLS (JTR 12-11-85)"
JV	N3	H3	35.0000	109.5000	OPLS (JTR 12-11-85)
JV	OH	HO	55.0000	108.5000	"SUG,SER(OL,mod)  OPLS (JTR 12-11-85)"
JV	OS	P	100.0000	120.5000	DMPhos based OPLS (JTR 12-11-85)
JV	S	LP	150.0000	96.7000	OPLS (JTR 12-11-85)
JV	S	S	68.0000	103.7000	"CYX(OL) ABOVE, OPLS (JTR 12-11-85)"
JV	SH	HS	44.0000	96.0000	CYS(OL) OPLS (JTR 12-11-85)
JV	SH	LP	150.0000	96.7000	OPLS (JTR 12-11-85)
JW	C	N	70.0000	116.6000	ACET(OL) BENEDETTI OPLS (JTR 12/11/85)
JW	C	O	80.0000	120.4000	ACET(OL) OPLS (JTR 12-11-85)
JW	C	O2	70.0000	117.0000	"GLU(OL)SCHJPC79,2379 OPLS (JTR 12-11-85)"
JW	C2	JZ	63.0000	112.4000	ILE OPLS (JTR 12-11-85)
JW	C2	OS	80.0000	109.5000	MEE OPLS (JTR 12-11-85)
JW	CH	JW	63.0000	111.5000	VAL  OPLS (JTR 12-11-85)
JW	CH	JZ	63.0000	111.5000	ILE   OPLS (JTR 12/11/85)
JW	CH	N	80.0000	109.5000	** OPLS (JTR 12-11-85)
JW	CH	NT	80.0000	109.7000	AA OPLS (JTR 12-11-85)
JW	CH	OH	80.0000	109.5000	THR OPLS (JTR 12-11-85)
JW	JQ	JZ	63.0000	112.4000	ILE OPLS (JTR 12-11-85)
JW	JQ	OS	80.0000	109.5000	MEE OPLS (JTR 12-11-85)
JW	JZ	JW	63.0000	111.5000	VAL  OPLS (JTR 12-11-85)
JW	JZ	JZ	63.0000	111.5000	ILE   OPLS (JTR 12/11/85)
JW	JZ	N	80.0000	109.5000	** OPLS (JTR 12/11/85)
JW	JZ	NT	80.0000	109.7000	AA  OPLS (JTR 12-11-85)
JW	JZ	OH	80.0000	109.5000	THR OPLS (JTR 12/11/85)
JW	N	H	38.0000	118.4000	TEST!!!!!!! OPLS (JTR 12-11-85)
JW	N2	H2	35.0000	118.4000	"ARG(OL), OPLS (JTR 12-11-85)"
JW	N3	H3	35.0000	109.5000	OPLS (JTR 12-11-85)
JW	OH	HO	55.0000	108.5000	"SUG,SER(OL,mod)  OPLS (JTR 12-11-85)"
JW	OS	P	100.0000	120.5000	DMPhos based OPLS (JTR 12-11-85)
JW	S	JW	62.0000	98.9000	MET(OL)  OPLS (JTR 1-7-87)
JW	S	LP	150.0000	96.7000	OPLS (JTR 12-11-85)
JW	S	S	68.0000	103.7000	"CYX(OL) ABOVE, OPLS (JTR 12-11-85)"
JW	SH	HS	44.0000	96.0000	CYS(OL) OPLS (JTR 12-11-85)
JW	SH	LP	150.0000	96.7000	OPLS (JTR 12-11-85)
JZ	C	N	70.0000	116.6000	AA(OL)   OPLS (JTR 12/11/85)
JZ	C	O	80.0000	120.4000	AA(OL)    OPLS (JTR 12/11/85)
JZ	C	O2	65.0000	117.0000	"AA(OL)SCH JPC 79,2379 OPLS (JTR 12/11/85"
JZ	C	OH	70.0000	115.0000	"ACID(OL) SCH JPC 79,2379 OPLS(JTR 12/11/"
JZ	C2	JZ	63.0000	112.4000	"SUG,LEU OPLS (JTR 12-11-85)"
JZ	C2	OH	80.0000	109.5000	"SER,end sugar OPLS (JTR 12-11-85)"
JZ	C2	OS	80.0000	109.5000	SUG OPLS (JTR 12-11-85)
JZ	C2	S	50.0000	114.7000	"CYX SCHERAGA JPC79,1428 OPLS(JTR12/11/"
JZ	C2	SH	50.0000	108.6000	CYS    OPLS (JTR 12/11/85)
JZ	CH	JZ	63.0000	111.5000	SUG  OPLS (JTR 12/11/85)
JZ	CH	N	80.0000	109.7000	"ILE JACS94,2657 OPLS (JTR 12/11/85)"
JZ	CH	N*	80.0000	109.5000	SUG  OPLS (JTR 12/11/85)
JZ	CH	N3	80.0000	111.2000	"LYS(OL) JCP76,1439 OPLS (JTR 12-11-85)"
JZ	CH	NT	80.0000	109.7000	AA  OPLS (JTR 12-11-85)
JZ	CH	OH	80.0000	109.5000	"THR,end sugar  OPLS (JTR 12/11/85)"
JZ	CH	OS	80.0000	109.5000	SUG  OPLS (JTR 12/11/85)
JZ	JQ	JZ	63.0000	112.4000	"SUG,LEU OPLS (JTR 12-11-85)"
JZ	JQ	OH	80.0000	109.5000	"SER,end sugar OPLS (JTR 12-11-85)"
JZ	JQ	OS	80.0000	109.5000	SUG OPLS (JTR 12-11-85)
JZ	JQ	S	50.0000	114.7000	"CYX SCHERAGA JPC79,1428 OPLS(JTR12/11/"
JZ	JQ	SH	50.0000	108.6000	CYS    OPLS (JTR 12/11/85)
JZ	JZ	JZ	63.0000	111.5000	SUG  OPLS (JTR 12/11/85)
JZ	JZ	N	80.0000	109.7000	"ILE JACS94,2657 OPLS (JTR 12/11/85)"
JZ	JZ	N*	80.0000	109.5000	SUG  OPLS (JTR 12/11/85)
JZ	JZ	N3	80.0000	111.2000	"LYS(OL) JCP76,1439 OPLS (JTR 12-11-85)"
JZ	JZ	NT	80.0000	109.7000	AA  OPLS (JTR 12-11-85)
JZ	JZ	OH	80.0000	109.5000	"THR,end sugar  OPLS (JTR 12/11/85)"
JZ	JZ	OS	80.0000	109.5000	SUG  OPLS (JTR 12/11/85)
JZ	N	H	38.0000	118.4000	AA(OL) OPLS (JTR 12-11-85)
JZ	N3	H3	35.0000	109.5000	LYS OPLS (JTR 12-11-85)
JZ	NT	H2	35.0000	109.5000	GLY OPLS (JTR 12-11-85)
JZ	OH	HO	55.0000	108.5000	"THR(OL),SUG OPLS (JTR 12-11-85)"
JZ	OS	HO	55.0000	108.5000	SUG OPLS (JTR 12-11-85)
JZ	OS	JZ	100.0000	111.8000	SUG(dme based) OPLS (JTR 12-11-85)
JZ	OS	P	100.0000	120.5000	SUG OPLS (JTR 12-11-85)
LP	S	LP	0.0000	160.0000	
LP	S	S	150.0000	96.7000	
LP	SH	LP	0.0000	160.0000	
N	C	O	80.0000	122.9000	AA(OL)
N*	C	NA	70.0000	115.4000	URA
N*	C	NC	70.0000	118.6000	CYT
N*	C	O	80.0000	120.9000	"URA,CYT"
N*	CB	NC	70.0000	126.2000	"GUA,ADE"
N*	CE	NB	70.0000	113.9000	"ADE,GUA"
N*	CH	OS	80.0000	109.5000	SUG
N*	CK	NB	70.0000	113.9000	
N*	CT	OS	50.0000	109.5000	
N*	JB	NC	70.0000	126.0000	"GUA,ADE"
N*	JE	NB	70.0000	113.9000	"ADE,GUA"
N*	JZ	OS	80.0000	109.5000	SUG  OPLS (JTR 12-11-85)
N2	CA	N2	70.0000	120.0000	ARG(OL)
N2	CA	NA	70.0000	116.0000	GUA
N2	CA	NC	70.0000	119.3000	"ADE,GUA"
N2	J4	N2	70.0000	120.0000	ARG(OL) OPLS (JTR 09-22-86)
N2	JA	N2	70.0000	120.0000	ARG(OL)
N2	JA	NA	70.0000	116.0000	GUA
N2	JA	NC	70.0000	119.8000	"ADE,GUA"
NA	C	O	80.0000	120.6000	"URA(2),GUA"
NA	CA	NC	70.0000	123.3000	GUA
NA	CP	NA	70.0000	110.7500	HISP(OL)
NA	CP	NB	70.0000	111.6000	HIS(OL)
NA	CR	NA	70.0000	120.0000	HISP(OL)
NA	CR	NB	70.0000	120.0000	HIS(OL)
NA	JA	NC	70.0000	123.3000	GUA
NA	JK	NA	70.0000	110.7500	HISP(OL) OPLS (JTR 10-22-90)
NA	JK	NB	70.0000	111.6000	HIS(OL) OPLS (JTR 10-22-90)
NA	JP	NA	70.0000	110.7500	HISP(OL)
NA	JP	NB	70.0000	111.6000	HIS(OL)
NB	FE	NB	0.0000	180.0000	HEME
NB	FE	NO	55.0000	90.0000	HEME
NB	FE	NP	55.0000	90.0000	HEME
NB	FE	W	30.0000	180.0000	HEME
NC	C	O	80.0000	122.5000	CYT
NC	CI	NC	70.0000	129.1000	ADE
NC	CQ	NC	70.0000	129.1000	
NC	JI	NC	70.0000	129.1000	ADE
NO	FE	NO	0.0000	180.0000	HEME
NO	FE	NP	55.0000	90.0000	HEME
NO	FE	W	30.0000	90.0000	HEME
NP	FE	NP	0.0000	180.0000	HEME
NP	FE	W	30.0000	90.0000	HEME
O	C	O	80.0000	126.0000	"GLU(OL)      SCH JPC 79,2379"
O	C	O2	80.0000	126.0000	adk
O	C	OH	80.0000	126.0000	DOHE END GROUP FOR PROTEINS
O2	C	O2	80.0000	126.0000	"GLU(OL)      SCH JPC 79,2379"
O2	P	O2	140.0000	119.9000	SUG(OL)
O2	P	OH	45.0000	108.2300	SUG(OL)
O2	P	OS	100.0000	108.2300	SUG(OL)
OH	P	OS	45.0000	102.6000	SUG(OL)
OS	P	OS	45.0000	102.6000	SUG(OL)
P	OS	P	100.0000	120.5000
