gromacs-data 5.0.2-1 / usr / share / gromacs / top / charmm27.ff / ffbonded.itp

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/usr/share/gromacs/top/charmm27.ff/ffbonded.itp is in gromacs-data 5.0.2-1.

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The actual contents of the file can be viewed below. 

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[ bondtypes ]
; i	j	func	b0	kb
CST	OST	1	0.116	784884.928
SS	FE	1	0.232	209200.0
C	C	1	0.1335	502080.0
CA	CA	1	0.1375	255224.0
CE1	CE1	1	0.134	368192.0
CE1	CE2	1	0.1342	418400.0
CE1	CT2	1	0.1502	305432.0
CE1	CT3	1	0.1504	320494.4
CE2	CE2	1	0.133	426768.0
CP1	C	1	0.149	209200.0
CP1	CC	1	0.149	209200.0
CP1	CD	1	0.149	167360.0
CP2	CP1	1	0.1527	186188.0
CP2	CP2	1	0.1537	186188.0
CP3	CP2	1	0.1537	186188.0
CPB	CE1	1	0.138	376560.0
CPB	CPA	1	0.14432	250872.64
CPB	CPB	1	0.13464	285097.76
CPH1	CPH1	1	0.136	343088.0
CPM	CPA	1	0.13716	301248.0
CPT	CA	1	0.1368	255224.0
CPT	CPT	1	0.14	301248.0
CT1	C	1	0.149	209200.0
CT1	CC	1	0.1522	167360.0
CT1	CD	1	0.1522	167360.0
CT1	CT1	1	0.15	186188.0
CT2	C	1	0.149	209200.0
CT2	CA	1	0.149	192464.0
CT2	CC	1	0.1522	167360.0
CT2	CD	1	0.1522	167360.0
CT2	CPB	1	0.149	192464.0
CT2	CPH1	1	0.15	192154.384
CT2	CT1	1	0.1538	186188.0
CT2	CT2	1	0.153	186188.0
CT3	C	1	0.149	209200.0
CT3	CA	1	0.149	192464.0
CT3	CC	1	0.1522	167360.0
CT3	CD	1	0.1522	167360.0
CT3	CPB	1	0.149	192464.0
CT3	CPH1	1	0.15	192154.384
CT3	CS	1	0.1531	158992.0
CT3	CT1	1	0.1538	186188.0
CT3	CT2	1	0.1528	186188.0
CT3	CT3	1	0.153	186188.0
CY	CA	1	0.1365	292880.0
CY	CPT	1	0.144	292880.0
CY	CT2	1	0.151	192464.0
FE	CM	1	0.19	215894.4
FE	CPM	1	0.33814	0.0
H	CD	1	0.111	276144.0
HA	CA	1	0.1083	284512.0
HA	CC	1	0.11	265374.384
HA	CP2	1	0.1111	258571.2
HA	CP3	1	0.1111	258571.2
HA	CPM	1	0.109	307607.68
HA	CS	1	0.1111	251040.0
HA	CT1	1	0.1111	258571.2
HA	CT2	1	0.1111	258571.2
HA	CT3	1	0.1111	269449.6
HA	CY	1	0.108	276144.0
HE1	CE1	1	0.11	301666.4
HE2	CE2	1	0.11	305432.0
HB	CP1	1	0.108	276144.0
HB	CT1	1	0.108	276144.0
HB	CT2	1	0.108	276144.0
HB	CT3	1	0.108	276144.0
HP	CA	1	0.108	284512.0
HP	CY	1	0.108	292880.0
HR1	CPH1	1	0.1083	313800.0
HR1	CPH2	1	0.109	284512.0
HR2	CPH2	1	0.107	278654.4
HR3	CPH1	1	0.1083	305432.0
HT	HT	1	0.15139	0.0
N	C	1	0.13	217568.0
N	CP1	1	0.1434	267776.0
N	CP3	1	0.1455	267776.0
NC2	C	1	0.1365	387438.4
NC2	CT2	1	0.149	218404.8
NC2	CT3	1	0.149	218404.8
NC2	HC	1	0.1	380744.0
NH1	C	1	0.1345	309616.0
NH1	CT1	1	0.143	267776.0
NH1	CT2	1	0.143	267776.0
NH1	CT3	1	0.143	267776.0
NH1	H	1	0.0997	368192.0
NH1	HC	1	0.098	338904.0
NH2	CC	1	0.136	359824.0
NH2	CT2	1	0.1455	200832.0
NH2	CT3	1	0.1455	200832.0
NH2	H	1	0.1	401664.0
NH2	HC	1	0.1	384928.0
NH3	CT1	1	0.148	167360.0
NH3	CT2	1	0.148	167360.0
NH3	CT3	1	0.148	167360.0
NH3	HC	1	0.104	337230.4
NP	CP1	1	0.1485	267776.0
NP	CP3	1	0.1502	267776.0
NP	HC	1	0.1006	384928.0
NPH	CPA	1	0.13757	315640.96
NPH	FE	1	0.1958	226103.36
NR1	CPH1	1	0.138	334720.0
NR1	CPH2	1	0.136	334720.0
NR1	H	1	0.1	389948.8
NR2	CPH1	1	0.138	334720.0
NR2	CPH2	1	0.132	334720.0
NR2	FE	1	0.22	54392.0
NR3	CPH1	1	0.137	317984.0
NR3	CPH2	1	0.132	317984.0
NR3	H	1	0.1	379070.4
NY	CA	1	0.137	225936.0
NY	CPT	1	0.1375	225936.0
NY	H	1	0.0976	389112.0
O	C	1	0.123	518816.0
O	CC	1	0.123	543920.0
OB	CC	1	0.122	627600.0
OB	CD	1	0.122	627600.0
OC	CA	1	0.126	439320.0
OC	CC	1	0.126	439320.0
OC	CT2	1	0.133	376560.0
OC	CT3	1	0.133	376560.0
OH1	CA	1	0.1411	279742.24
OH1	CD	1	0.14	192464.0
OH1	CT1	1	0.142	358150.4
OH1	CT2	1	0.142	358150.4
OH1	CT3	1	0.142	358150.4
OH1	H	1	0.096	456056.0
OM	CM	1	0.1128	933032.0
OM	FE	1	0.18	209200.0
OM	OM	1	0.123	502080.0
OS	CD	1	0.1334	125520.0
OS	CT3	1	0.143	284512.0
OT	HT	1	0.09572	376560.0
S	CT2	1	0.1818	165686.4
S	CT3	1	0.1816	200832.0
S	HS	1	0.1325	230120.0
SM	CT2	1	0.1816	179075.2
SM	CT3	1	0.1816	179075.2
SM	SM	1	0.2029	144766.4
SS	CS	1	0.1836	171544.0
CTL3	CL	1	0.1522	167360.0
CTL2	CL	1	0.1522	167360.0
CTL1	CL	1	0.1522	167360.0
OBL	CL	1	0.122	627600.0
OCL	CL	1	0.126	439320.0
OSL	CL	1	0.1334	125520.0
OHL	CL	1	0.14	192464.0
HOL	OHL	1	0.096	456056.0
CTL1	HAL1	1	0.1111	258571.2
CTL2	HAL2	1	0.1111	258571.2
CTL3	HAL3	1	0.1111	269449.6
CTL3	OSL	1	0.143	284512.0
CTL2	OSL	1	0.143	284512.0
CTL1	OSL	1	0.143	284512.0
OSL	PL	1	0.16	225936.0
O2L	PL	1	0.148	485344.0
OHL	PL	1	0.159	198321.6
NH3L	HCL	1	0.104	343088.0
NH3L	CTL2	1	0.151	218404.8
NTL	CTL2	1	0.151	179912.0
NTL	CTL5	1	0.151	179912.0
CTL5	HL	1	0.108	251040.0
CTL2	HL	1	0.108	251040.0
CTL1	CTL1	1	0.15	186188.0
CTL1	CTL2	1	0.1538	186188.0
CTL1	CTL3	1	0.1538	186188.0
CTL2	CTL2	1	0.153	186188.0
CTL2	CTL3	1	0.1528	186188.0
CTL3	CTL3	1	0.153	186188.0
OHL	CTL1	1	0.142	358150.4
OHL	CTL2	1	0.142	358150.4
OHL	CTL3	1	0.142	358150.4
SL	O2L	1	0.1448	451872.0
SL	OSL	1	0.1575	209200.0
CEL2	CEL2	1	0.133	426768.0
HEL2	CEL2	1	0.11	305432.0
CEL1	CTL3	1	0.1504	320494.4
CEL1	CEL2	1	0.1342	418400.0
HEL1	CEL1	1	0.11	301666.4
CEL1	CTL2	1	0.1502	305432.0
CEL1	CEL1	1	0.134	368192.0
; ### for NH2 terminal
NH2	CT1	1	0.1455	200832.0


[ constrainttypes ]
#ifdef HEAVY_H
; account for larger inertia with heavy hydrogens
; constraints for the rigid NH3 groups
MNH3     CT1   2    0.191406
MNH3     CT2   2    0.191406
MNH3     CT3   2    0.191406
MNH3    MNH3   2    0.165238
; constraints for rigid ch3
MCH3     CT1   2    0.206892
MCH3     CT2   2    0.206000
MCH3     CT3   2    0.206179
MCH3    MCH3   2    0.187164
MCH3S      S   2    0.233335
MCH3S  MCH3S   2    0.185689
#else
; no heavy hydrogens.
; constraints for the rigid NH3 groups
MNH3     CT1   2    0.159603
MNH3     CT2   2    0.159603
MNH3     CT3   2    0.159603
MNH3    MNH3   2    0.082619
; constraints for rigid ch3
MCH3     CT1   2    0.168122
MCH3     CT2   2    0.167162
MCH3     CT3   2    0.167354
MCH3    MCH3   2    0.093582
MCH3S      S   2    0.195314
MCH3S  MCH3S   2    0.092844
#endif
; angle-derived constraints for OH and SH groups in proteins
; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
CA        H   2     0.193641
CD        H   2     0.200439
CT1       H   2     0.192081
CT2       H   2     0.192081
CT3       H   2     0.192081
CT2      HS   2     0.234108
CT3      HS   2     0.233942

[ angletypes ]
; i	j	k	func	th0	cth	ub0	cub
OST	CST	OST	5	180.0000	25104.0	0.0	0.0
CS	SS	FE	5	100.6	418.4	0.0	0.0
SS	FE	NPH	5	90.0	836.8	0.0	0.0
CA	CA	CA	5	120.00	334.72	0.24162	29288.0
CE1	CE1	CT2	5	123.50	401.664	0.0	0.0
CE1	CE1	CT3	5	123.50	401.664	0.0	0.0
CE1	CT2	CT3	5	112.20	267.776	0.0	0.0
CE2	CE1	CT2	5	126.00	401.664	0.0	0.0
CE2	CE1	CT3	5	125.20	393.296	0.0	0.0
CP1	N	C	5	117.0000	502.08	0.0	0.0
CP2	CP1	C	5	112.3000	435.136	0.0	0.0
CP2	CP1	CC	5	112.3000	435.136	0.0	0.0
CP2	CP1	CD	5	112.3000	418.4	0.0	0.0
CP2	CP2	CP1	5	108.5000	585.76	0.0	0.0
CP3	CP2	CP2	5	108.5000	585.76	0.0	0.0
CP3	N	C	5	117.0000	502.08	0.0	0.0
CP3	N	CP1	5	114.2000	836.8	0.0	0.0
CP3	NP	CP1	5	111.0000	836.8	0.0	0.0
CPA	CPB	CE1	5	126.7400	585.76	0.0	0.0
CPA	CPM	CPA	5	125.1200	788.2656	0.0	0.0
CPA	NPH	CPA	5	103.9000	1165.6624	0.0	0.0
CPB	CE1	CE2	5	121.5000	585.76	0.0	0.0
CPB	CPB	CE1	5	126.7500	585.76	0.0	0.0
CPB	CPB	CPA	5	106.5100	257.7344	0.0	0.0
CPH2	NR1	CPH1	5	107.5000	1087.84	0.0	0.0
CPH2	NR2	CPH1	5	104.0000	1087.84	0.0	0.0
CPH2	NR3	CPH1	5	108.0000	1213.36	0.0	0.0
CPM	CPA	CPB	5	124.0700	515.4688	0.0	0.0
CPT	CA	CA	5	118.0000	502.08	0.0	0.0
CPT	CPT	CA	5	122.0000	502.08	0.0	0.0
CPT	CY	CA	5	107.40	1004.16	0.2261	20920.0
CPT	NY	CA	5	108.0000	920.48	0.0	0.0
CT1	CT1	C	5	108.0000	435.136	0.0	0.0
CT1	CT1	CC	5	108.0000	435.136	0.0	0.0
CT1	CT1	CT1	5	111.00	446.4328	0.2561	6694.4
CT1	CT2	CA	5	107.5000	433.4624	0.0	0.0
CT1	CT2	CC	5	108.0000	435.136	0.0	0.0
CT1	CT2	CD	5	108.0000	435.136	0.0	0.0
CT1	CT2	CPH1	5	113.0000	488.2728	0.0	0.0
CT1	CT2	CT1	5	113.50	488.2728	0.2561	9338.688
CT1	NH1	C	5	120.0000	418.4	0.0	0.0
CT2	CA	CA	5	122.3000	383.2544	0.0	0.0
CT2	CPB	CPA	5	126.7400	543.92	0.0	0.0
CT2	CPB	CPB	5	126.7500	543.92	0.0	0.0
CT2	CPH1	CPH1	5	130.0000	383.2544	0.0	0.0
CT2	CT1	C	5	108.0000	435.136	0.0	0.0
CT2	CT1	CC	5	108.0000	435.136	0.0	0.0
CT2	CT1	CD	5	108.0000	435.136	0.0	0.0
CT2	CT1	CT1	5	111.00	446.4328	0.2561	6694.4
CT2	CT2	C	5	108.0000	435.136	0.0	0.0
CT2	CT2	CC	5	108.0000	435.136	0.0	0.0
CT2	CT2	CD	5	108.0000	435.136	0.0	0.0
CT2	CT2	CPB	5	113.0000	585.76	0.0	0.0
CT2	CT2	CT1	5	113.50	488.2728	0.2561	9338.688
CT2	CT2	CT2	5	113.60	488.2728	0.2561	9338.688
CT2	CT3	CT1	5	113.50	488.2728	0.2561	9338.688
CT2	CY	CA	5	129.4000	383.2544	0.0	0.0
CT2	CY	CPT	5	124.0000	383.2544	0.0	0.0
CT2	NC2	C	5	120.0000	521.3264	0.0	0.0
CT2	NH1	C	5	120.0000	418.4	0.0	0.0
CT2	OS	CD	5	109.60	334.72	0.22651	25104.0
CT3	CA	CA	5	122.3000	383.2544	0.0	0.0
CT3	CPB	CPA	5	126.7400	543.92	0.0	0.0
CT3	CPB	CPB	5	126.7500	543.92	0.0	0.0
CT3	CPH1	CPH1	5	130.0000	383.2544	0.0	0.0
CT3	CT1	C	5	108.0000	435.136	0.0	0.0
CT3	CT1	CC	5	108.0000	435.136	0.0	0.0
CT3	CT1	CT1	5	108.50	446.4328	0.2561	6694.4
CT3	CT1	CT2	5	114.00	446.4328	0.2561	6694.4
CT3	CT1	CT3	5	114.00	446.4328	0.2561	6694.4
CT3	CT2	CA	5	107.5000	433.4624	0.0	0.0
CT3	CT2	CPH1	5	113.0000	488.2728	0.0	0.0
CT3	CT2	CT1	5	113.50	488.2728	0.2561	9338.688
CT3	CT2	CT2	5	115.00	485.344	0.2561	6694.4
CT3	CT2	CT3	5	114.00	446.4328	0.2561	6694.4
CT3	NC2	C	5	120.0000	521.3264	0.0	0.0
CT3	NH1	C	5	120.0000	418.4	0.0	0.0
CT3	OS	CD	5	109.60	334.72	0.22651	25104.0
CT3	S	CT2	5	95.0000	284.512	0.0	0.0
CY	CPT	CA	5	130.6000	1338.88	0.0	0.0
CY	CPT	CPT	5	107.4000	920.48	0.0	0.0
CY	CT2	CT1	5	114.0000	488.2728	0.0	0.0
CY	CT2	CT3	5	114.0000	488.2728	0.0	0.0
FE	NPH	CPA	5	128.0500	804.5832	0.0	0.0
FE	NR2	CPH1	5	133.0000	251.04	0.0	0.0
FE	NR2	CPH2	5	123.0000	251.04	0.0	0.0
H	NH1	C	5	123.0000	284.512	0.0	0.0
H	NH1	CT1	5	117.0000	292.88	0.0	0.0
H	NH1	CT2	5	117.0000	292.88	0.0	0.0
H	NH1	CT3	5	117.0000	292.88	0.0	0.0
H	NH2	CC	5	120.0000	418.4	0.0	0.0
H	NH2	H	5	120.0000	192.464	0.0	0.0
H	NR1	CPH1	5	125.50	251.04	0.215	16736.0
H	NR1	CPH2	5	127.00	251.04	0.214	16736.0
H	NR3	CPH1	5	126.00	209.2	0.213	12552.0
H	NR3	CPH2	5	126.00	209.2	0.209	12552.0
H	NY	CA	5	126.0000	234.304	0.0	0.0
H	NY	CPT	5	126.0000	234.304	0.0	0.0
H	OH1	CA	5	108.0000	543.92	0.0	0.0
H	OH1	CD	5	115.0000	460.24	0.0	0.0
H	OH1	CT1	5	106.0000	481.16	0.0	0.0
H	OH1	CT2	5	106.0000	481.16	0.0	0.0
H	OH1	CT3	5	106.0000	481.16	0.0	0.0
HA	CA	CA	5	120.00	242.672	0.21525	20920.0
HA	CA	CPT	5	122.0000	343.088	0.0	0.0
HA	CA	CY	5	125.00	267.776	0.2173	20920.0
HA	CP2	CP1	5	110.10	279.74224	0.2179	18853.104
HA	CP2	CP2	5	110.10	221.752	0.2179	18853.104
HA	CP2	CP3	5	110.10	221.752	0.2179	18853.104
HA	CP2	HA	5	109.00	297.064	0.1802	4518.72
HA	CP3	CP2	5	110.10	221.752	0.2179	18853.104
HA	CP3	HA	5	109.00	297.064	0.1802	4518.72
HA	CPM	CPA	5	117.4400	106.2736	0.0	0.0
HA	CPM	FE	5	180.0000	0.0	0.0	0.0
HA	CS	CT3	5	110.10	289.5328	0.2179	18853.104
HA	CS	HA	5	108.40	297.064	0.1775	11715.2
HA	CT1	C	5	109.50	276.144	0.2163	25104.0
HA	CT1	CD	5	109.50	276.144	0.2163	25104.0
HA	CT1	CT1	5	110.10	288.696	0.2179	18853.104
HA	CT1	CT2	5	110.10	288.696	0.2179	18853.104
HA	CT1	CT3	5	110.10	288.696	0.2179	18853.104
HA	CT1	HA	5	109.00	297.064	0.1802	4518.72
HA	CT2	C	5	109.50	276.144	0.2163	25104.0
HA	CT2	CA	5	107.5000	412.5424	0.0	0.0
HA	CT2	CC	5	109.50	276.144	0.2163	25104.0
HA	CT2	CD	5	109.50	276.144	0.2163	25104.0
HA	CT2	CE1	5	111.50	376.56	0.0	0.0
HA	CT2	CPB	5	109.5000	418.4	0.0	0.0
HA	CT2	CPH1	5	109.5000	279.74224	0.0	0.0
HA	CT2	CT1	5	110.10	279.74224	0.2179	18853.104
HA	CT2	CT2	5	110.10	221.752	0.2179	18853.104
HA	CT2	CT3	5	110.10	289.5328	0.2179	18853.104
HA	CT2	CY	5	109.5000	279.74224	0.0	0.0
HA	CT2	HA	5	109.00	297.064	0.1802	4518.72
HA	CT3	C	5	109.50	276.144	0.2163	25104.0
HA	CT3	CA	5	107.5000	412.5424	0.0	0.0
HA	CT3	CC	5	109.50	276.144	0.2163	25104.0
HA	CT3	CD	5	109.50	276.144	0.2163	25104.0
HA	CT3	CE1	5	111.50	351.456	0.0	0.0
HA	CT3	CPB	5	109.5000	418.4	0.0	0.0
HA	CT3	CPH1	5	109.5000	279.74224	0.0	0.0
HA	CT3	CS	5	110.10	289.5328	0.2179	18853.104
HA	CT3	CT1	5	110.10	279.74224	0.2179	18853.104
HA	CT3	CT2	5	110.10	289.5328	0.2179	18853.104
HA	CT3	CT3	5	110.10	313.8	0.2179	18853.104
HA	CT3	HA	5	108.40	297.064	0.1802	4518.72
HA	CY	CA	5	126.40	167.36	0.2186	20920.0
HA	CY	CPT	5	126.40	267.776	0.2255	20920.0
HE1	CE1	CE1	5	119.50	435.136	0.0	0.0
HE1	CE1	CE2	5	118.00	351.456	0.0	0.0
HE1	CE1	CT2	5	116.00	334.72	0.0	0.0
HE1	CE1	CT3	5	117.00	184.096	0.0	0.0
HE1	CE1	CPB	5	120.0000	418.4	0.0	0.0
HE2	CE2	CE1	5	120.50	376.56	0.0	0.0
HE2	CE2	CE2	5	120.50	464.424	0.0	0.0
HE2	CE2	HE2	5	119.00	158.992	0.0	0.0
HB	CP1	C	5	112.0000	418.4	0.0	0.0
HB	CP1	CC	5	112.0000	418.4	0.0	0.0
HB	CP1	CD	5	112.0000	418.4	0.0	0.0
HB	CP1	CP2	5	118.0000	292.88	0.0	0.0
HB	CT1	C	5	109.5000	418.4	0.0	0.0
HB	CT1	CC	5	109.5000	418.4	0.0	0.0
HB	CT1	CD	5	109.5000	418.4	0.0	0.0
HB	CT1	CT1	5	111.0000	292.88	0.0	0.0
HB	CT1	CT2	5	111.0000	292.88	0.0	0.0
HB	CT1	CT3	5	111.0000	292.88	0.0	0.0
HB	CT2	C	5	109.5000	418.4	0.0	0.0
HB	CT2	CC	5	109.5000	418.4	0.0	0.0
HB	CT2	CD	5	109.5000	418.4	0.0	0.0
HB	CT2	HB	5	115.0000	301.248	0.0	0.0
HB	CT3	C	5	109.5000	418.4	0.0	0.0
HC	NC2	C	5	120.0000	410.032	0.0	0.0
HC	NC2	CT2	5	120.0000	338.0672	0.0	0.0
HC	NC2	CT3	5	120.0000	338.0672	0.0	0.0
HC	NC2	HC	5	120.0000	209.2	0.0	0.0
HC	NH2	CT2	5	111.0000	418.4	0.0	0.0
HC	NH2	CT3	5	111.0000	418.4	0.0	0.0
HC	NH2	HC	5	106.5000	326.352	0.0	0.0
HC	NH3	CT1	5	109.50	251.04	0.2074	16736.0
HC	NH3	CT2	5	109.50	251.04	0.2074	16736.0
HC	NH3	CT3	5	109.50	251.04	0.2074	16736.0
HC	NH3	HC	5	109.5000	368.192	0.0	0.0
HC	NP	CP1	5	109.50	276.144	0.2056	3347.2
HC	NP	CP3	5	109.50	276.144	0.2056	3347.2
HC	NP	HC	5	107.5000	426.768	0.0	0.0
HP	CA	CA	5	120.00	251.04	0.21525	18409.6
HP	CA	CPT	5	122.00	251.04	0.2146	18409.6
HP	CA	CY	5	125.00	267.776	0.2173	20920.0
HP	CY	CA	5	126.40	267.776	0.2186	20920.0
HP	CY	CPT	5	126.40	267.776	0.2255	20920.0
HR1	CPH1	CPH1	5	130.00	184.096	0.2215	12552.0
HR3	CPH1	CPH1	5	130.00	209.2	0.22	16736.0
HS	S	CT2	5	95.0000	324.6784	0.0	0.0
HS	S	CT3	5	95.0000	359.824	0.0	0.0
HT	OT	HT	5	104.5200	460.24	0.0	0.0
N	C	CP1	5	112.5000	167.36	0.0	0.0
N	C	CT1	5	112.5000	167.36	0.0	0.0
N	C	CT2	5	112.5000	167.36	0.0	0.0
N	C	CT3	5	112.5000	167.36	0.0	0.0
N	CP1	C	5	108.2000	418.4	0.0	0.0
N	CP1	CC	5	108.2000	418.4	0.0	0.0
N	CP1	CD	5	108.2000	418.4	0.0	0.0
N	CP1	CP2	5	110.8000	585.76	0.0	0.0
N	CP1	HB	5	112.0000	401.664	0.0	0.0
N	CP3	CP2	5	110.5000	585.76	0.0	0.0
N	CP3	HA	5	108.0000	401.664	0.0	0.0
NC2	C	NC2	5	120.00	435.136	0.23642	75312.0
NC2	CT2	CT2	5	107.5000	566.5136	0.0	0.0
NC2	CT2	HA	5	107.5000	430.952	0.0	0.0
NC2	CT3	HA	5	107.5000	430.952	0.0	0.0
NH1	C	CP1	5	116.5000	669.44	0.0	0.0
NH1	C	CT1	5	116.5000	669.44	0.0	0.0
NH1	C	CT2	5	116.5000	669.44	0.0	0.0
NH1	C	CT3	5	116.5000	669.44	0.0	0.0
NH1	CT1	C	5	107.0000	418.4	0.0	0.0
NH1	CT1	CC	5	107.0000	418.4	0.0	0.0
NH1	CT1	CD	5	107.0000	418.4	0.0	0.0
NH1	CT1	CT1	5	113.5000	585.76	0.0	0.0
NH1	CT1	CT2	5	113.5000	585.76	0.0	0.0
NH1	CT1	CT3	5	113.5000	585.76	0.0	0.0
NH1	CT1	HB	5	108.0000	401.664	0.0	0.0
NH1	CT2	C	5	107.0000	418.4	0.0	0.0
NH1	CT2	CC	5	107.0000	418.4	0.0	0.0
NH1	CT2	CD	5	107.0000	418.4	0.0	0.0
NH1	CT2	CT2	5	113.5000	585.76	0.0	0.0
NH1	CT2	HA	5	109.5000	430.952	0.0	0.0
NH1	CT2	HB	5	108.0000	401.664	0.0	0.0
NH1	CT3	HA	5	109.5000	430.952	0.0	0.0
NH2	CC	CP1	5	112.5000	669.44	0.0	0.0
NH2	CC	CT1	5	116.50	418.4	0.245	41840.0
NH2	CC	CT2	5	116.50	418.4	0.245	41840.0
NH2	CC	CT3	5	116.50	418.4	0.245	41840.0
NH2	CC	HA	5	111.00	368.192	0.198	41840.0
NH2	CT2	HA	5	109.50	317.984	0.214	41840.0
NH2	CT2	HB	5	109.50	317.984	0.214	41840.0
NH2	CT2	CD	5	108.0000	435.136	0.0	0.0
NH2	CT2	CT2	5	110.0000	566.5136	0.0	0.0
NH2	CT3	HA	5	109.50	317.984	0.214	41840.0
NH3	CT1	C	5	110.0000	365.6816	0.0	0.0
NH3	CT1	CC	5	110.0000	365.6816	0.0	0.0
NH3	CT1	CT1	5	110.0000	566.5136	0.0	0.0
NH3	CT1	CT2	5	110.0000	566.5136	0.0	0.0
NH3	CT1	CT3	5	110.0000	566.5136	0.0	0.0
NH3	CT1	HB	5	107.5000	430.952	0.0	0.0
NH3	CT2	C	5	110.0000	365.6816	0.0	0.0
NH3	CT2	CC	5	110.0000	365.6816	0.0	0.0
NH3	CT2	CD	5	110.0000	365.6816	0.0	0.0
NH3	CT2	CT2	5	110.0000	566.5136	0.0	0.0
NH3	CT2	HA	5	107.50	376.56	0.2101	29288.0
NH3	CT2	HB	5	107.5000	430.952	0.0	0.0
NH3	CT3	HA	5	107.50	376.56	0.2101	29288.0
NP	CP1	C	5	106.0000	418.4	0.0	0.0
NP	CP1	CC	5	106.0000	418.4	0.0	0.0
NP	CP1	CD	5	106.0000	418.4	0.0	0.0
NP	CP1	CP2	5	108.5000	585.76	0.0	0.0
NP	CP1	HB	5	107.5000	430.952	0.0	0.0
NP	CP3	CP2	5	108.5000	585.76	0.0	0.0
NP	CP3	HA	5	109.1500	430.952	0.0	0.0
NPH	CPA	CPB	5	111.5400	1020.896	0.0	0.0
NPH	CPA	CPM	5	124.3900	736.384	0.0	0.0
NPH	FE	CM	5	90.0000	418.4	0.0	0.0
NPH	FE	CPM	5	45.0000	0.0	0.0	0.0
NPH	FE	NPH	5	90.0000	120.41552	0.0	0.0
NR1	CPH1	CPH1	5	106.0000	1087.84	0.0	0.0
NR1	CPH1	CT2	5	124.0000	383.2544	0.0	0.0
NR1	CPH1	CT3	5	124.0000	383.2544	0.0	0.0
NR1	CPH1	HR3	5	124.00	209.2	0.214	16736.0
NR1	CPH2	HR1	5	122.50	209.2	0.214	16736.0
NR2	CPH1	CPH1	5	110.0000	1087.84	0.0	0.0
NR2	CPH1	CT2	5	120.0000	383.2544	0.0	0.0
NR2	CPH1	HR3	5	120.00	209.2	0.214	16736.0
NR2	CPH2	HR1	5	125.00	209.2	0.212	16736.0
NR2	CPH2	NR1	5	112.5000	1087.84	0.0	0.0
NR2	FE	CM	5	180.0000	418.4	0.0	0.0
NR2	FE	NPH	5	90.0000	418.4	0.0	0.0
NR3	CPH1	CPH1	5	108.0000	1213.36	0.0	0.0
NR3	CPH1	CT2	5	122.0000	383.2544	0.0	0.0
NR3	CPH1	HR1	5	122.00	184.096	0.218	12552.0
NR3	CPH2	HR2	5	126.00	267.776	0.214	20920.0
NR3	CPH2	NR3	5	108.0000	1213.36	0.0	0.0
NY	CA	CY	5	110.00	1004.16	0.224	20920.0
NY	CA	HA	5	125.00	267.776	0.2177	20920.0
NY	CA	HP	5	125.00	267.776	0.2177	20920.0
NY	CPT	CA	5	130.6000	1338.88	0.0	0.0
NY	CPT	CPT	5	107.4000	920.48	0.0	0.0
O	C	CP1	5	118.0000	669.44	0.0	0.0
O	C	CT1	5	121.0000	669.44	0.0	0.0
O	C	CT2	5	121.0000	669.44	0.0	0.0
O	C	CT3	5	121.0000	669.44	0.0	0.0
O	C	H	5	121.7000	418.4	0.0	0.0
O	C	N	5	122.5000	669.44	0.0	0.0
O	C	NH1	5	122.5000	669.44	0.0	0.0
O	CC	CP1	5	118.0000	669.44	0.0	0.0
O	CC	CT1	5	121.00	125.52	0.244	41840.0
O	CC	CT2	5	121.00	125.52	0.244	41840.0
O	CC	CT3	5	121.00	125.52	0.244	41840.0
O	CC	HA	5	122.0000	368.192	0.0	0.0
O	CC	NH2	5	122.50	627.6	0.237	41840.0
OB	CD	CP1	5	125.00	585.76	0.2442	16736.0
OB	CD	CT1	5	125.00	585.76	0.2442	16736.0
OB	CD	CT2	5	125.00	585.76	0.2442	16736.0
OB	CD	CT3	5	125.00	585.76	0.2442	16736.0
OC	CA	CA	5	120.0000	334.72	0.0	0.0
OC	CC	CP1	5	118.00	334.72	0.2388	41840.0
OC	CC	CT1	5	118.00	334.72	0.2388	41840.0
OC	CC	CT2	5	118.00	334.72	0.2388	41840.0
OC	CC	CT3	5	118.00	334.72	0.2388	41840.0
OC	CC	OC	5	124.00	836.8	0.2225	58576.0
OC	CT2	CT3	5	122.0000	543.92	0.0	0.0
OC	CT2	HA	5	118.3000	543.92	0.0	0.0
OC	CT3	HA	5	118.3000	543.92	0.0	0.0
OH1	CA	CA	5	120.0000	378.2336	0.0	0.0
OH1	CD	CT2	5	110.5000	460.24	0.0	0.0
OH1	CD	CT3	5	110.5000	460.24	0.0	0.0
OH1	CD	OB	5	123.00	418.4	0.2262	175728.0
OH1	CT1	CT1	5	110.1000	633.4576	0.0	0.0
OH1	CT1	CT3	5	110.1000	633.4576	0.0	0.0
OH1	CT1	HA	5	108.8900	384.0912	0.0	0.0
OH1	CT2	CT1	5	110.1000	633.4576	0.0	0.0
OH1	CT2	CT2	5	110.1000	633.4576	0.0	0.0
OH1	CT2	CT3	5	110.1000	633.4576	0.0	0.0
OH1	CT2	HA	5	108.8900	384.0912	0.0	0.0
OH1	CT3	HA	5	108.8900	384.0912	0.0	0.0
OM	CM	FE	5	180.0000	292.88	0.0	0.0
OM	FE	NPH	5	90.0000	41.84	0.0	0.0
; ### For Heme : the O2 group is NOT at 180.00
;OM     OM      FE      5       180.0000        0.0     0.0     0.0
; The force constant is quite arbitrary. 
OM      OM      FE      5       122.0000        418.4   0.0     0.0
; ###
OS	CD	CP1	5	109.00	460.24	0.2326	16736.0
OS	CD	CT1	5	109.00	460.24	0.2326	16736.0
OS	CD	CT2	5	109.00	460.24	0.2326	16736.0
OS	CD	CT3	5	109.00	460.24	0.2326	16736.0
OS	CD	OB	5	125.90	753.12	0.22576	133888.0
OS	CT2	HA	5	109.5000	502.08	0.0	0.0
OS	CT3	HA	5	109.5000	502.08	0.0	0.0
S	CT2	CT1	5	112.5000	485.344	0.0	0.0
S	CT2	CT2	5	114.5000	485.344	0.0	0.0
S	CT2	CT3	5	114.5000	485.344	0.0	0.0
S	CT2	HA	5	111.3000	385.7648	0.0	0.0
S	CT3	HA	5	111.3000	385.7648	0.0	0.0
SM	CT2	CT1	5	112.5000	485.344	0.0	0.0
SM	CT2	HA	5	111.0000	317.984	0.0	0.0
SM	CT3	HA	5	111.0000	317.984	0.0	0.0
SM	SM	CT2	5	103.3000	606.68	0.0	0.0
SM	SM	CT3	5	103.3000	606.68	0.0	0.0
SS	CS	CT3	5	118.0000	460.24	0.0	0.0
SS	CS	HA	5	112.3000	334.72	0.0	0.0
OBL	CL	CTL3	5	125.0	585.76	0.2442	16736.0
OBL	CL	CTL2	5	125.0	585.76	0.2442	16736.0
OBL	CL	CTL1	5	125.0	585.76	0.2442	16736.0
OSL	CL	OBL	5	125.9	753.12	0.22576	133888.0
CL	OSL	CTL1	5	109.6	334.72	0.22651	25104.0
CL	OSL	CTL2	5	109.6	334.72	0.22651	25104.0
CL	OSL	CTL3	5	109.6	334.72	0.22651	25104.0
HAL2	CTL2	CL	5	109.50	276.144	0.2163	25104.0
HAL3	CTL3	CL	5	109.50	276.144	0.2163	25104.0
CTL2	CTL2	CL	5	108.00	435.136	0.0	0.0
CTL3	CTL2	CL	5	108.00	435.136	0.0	0.0
OSL	CL	CTL3	5	109.0	460.24	0.2326	16736.0
OSL	CL	CTL2	5	109.0	460.24	0.2326	16736.0
OHL	CL	OBL	5	123.0	418.4	0.2262	175728.0
OCL	CL	CTL2	5	118.0	334.72	0.2388	41840.0
OCL	CL	CTL3	5	118.0	334.72	0.2388	41840.0
OCL	CL	OCL	5	124.0	836.8	0.2225	58576.0
OHL	CL	CTL3	5	110.50	460.24	0.0	0.0
OHL	CL	CTL2	5	110.50	460.24	0.0	0.0
HOL	OHL	CL	5	115.0	460.24	0.0	0.0
OSL	CTL1	CTL2	5	110.10	633.4576	0.0	0.0
OSL	CTL1	CTL3	5	110.10	633.4576	0.0	0.0
OSL	CTL2	CTL1	5	110.10	633.4576	0.0	0.0
OSL	CTL2	CTL2	5	110.10	633.4576	0.0	0.0
OSL	CTL2	CTL3	5	110.10	633.4576	0.0	0.0
HAL2	CTL2	HAL2	5	109.00	297.064	0.1802	4518.72
HAL3	CTL3	HAL3	5	108.40	297.064	0.1802	4518.72
HAL1	CTL1	OSL	5	109.5	502.08	0.0	0.0
HAL2	CTL2	OSL	5	109.5	502.08	0.0	0.0
HAL3	CTL3	OSL	5	109.5	502.08	0.0	0.0
CTL2	OSL	PL	5	120.0	167.36	0.233	29288.0
CTL3	OSL	PL	5	120.0	167.36	0.233	29288.0
HOL	OHL	PL	5	115.0	251.04	0.23	33472.0
OSL	PL	OSL	5	104.3	669.44	0.0	0.0
OSL	PL	O2L	5	111.6	827.5952	0.0	0.0
OSL	PL	OHL	5	108.0	402.5008	0.0	0.0
O2L	PL	O2L	5	120.0	1004.16	0.0	0.0
O2L	PL	OHL	5	108.23	827.5952	0.0	0.0
NTL	CTL2	HL	5	109.5	334.72	0.213	22593.6
NTL	CTL5	HL	5	109.5	334.72	0.213	22593.6
HL	CTL2	HL	5	109.50	200.832	0.1767	23430.4
HL	CTL5	HL	5	109.50	200.832	0.1767	23430.4
CTL2	NTL	CTL2	5	109.5	502.08	0.2466	21756.8
CTL5	NTL	CTL2	5	109.5	502.08	0.2466	21756.8
CTL5	NTL	CTL5	5	109.5	502.08	0.2466	21756.8
HL	CTL2	CTL2	5	110.10	279.74224	0.2179	18853.104
HL	CTL2	CTL3	5	110.10	279.74224	0.2179	18853.104
HAL1	CTL1	CTL1	5	110.10	288.696	0.2179	18853.104
HAL1	CTL1	CTL2	5	110.10	288.696	0.2179	18853.104
HAL1	CTL1	CTL3	5	110.10	288.696	0.2179	18853.104
HAL2	CTL2	CTL1	5	110.10	221.752	0.2179	18853.104
HAL2	CTL2	CTL2	5	110.10	221.752	0.2179	18853.104
HAL2	CTL2	CTL3	5	110.10	289.5328	0.2179	18853.104
HAL3	CTL3	CTL1	5	110.10	279.74224	0.2179	18853.104
HAL3	CTL3	CTL2	5	110.10	289.5328	0.2179	18853.104
HAL3	CTL3	CTL3	5	110.10	313.8	0.2179	18853.104
NTL	CTL2	CTL2	5	115.00	566.5136	0.0	0.0
NTL	CTL2	CTL3	5	115.00	566.5136	0.0	0.0
HCL	NH3L	CTL2	5	109.50	276.144	0.2056	3347.2
HCL	NH3L	HCL	5	109.50	343.088	0.0	0.0
NH3L	CTL2	CTL2	5	110.00	566.5136	0.0	0.0
NH3L	CTL2	HAL2	5	107.50	376.56	0.20836	29288.0
CTL1	CTL1	CTL1	5	111.00	446.4328	0.2561	6694.4
CTL1	CTL1	CTL2	5	113.50	488.2728	0.2561	9338.688
CTL1	CTL1	CTL3	5	108.50	446.4328	0.2561	6694.4
CTL1	CTL2	CTL1	5	113.50	488.2728	0.2561	9338.688
CTL1	CTL2	CTL2	5	113.50	488.2728	0.2561	9338.688
CTL1	CTL2	CTL3	5	113.50	488.2728	0.2561	9338.688
CTL2	CTL1	CTL2	5	113.50	488.2728	0.2561	9338.688
CTL2	CTL1	CTL3	5	113.50	488.2728	0.2561	9338.688
CTL2	CTL2	CTL2	5	113.60	488.2728	0.2561	9338.688
CTL2	CTL2	CTL3	5	115.00	485.344	0.2561	6694.4
HOL	OHL	CTL1	5	106.00	481.16	0.0	0.0
HOL	OHL	CTL2	5	106.00	481.16	0.0	0.0
HOL	OHL	CTL3	5	106.00	481.16	0.0	0.0
OHL	CTL1	CTL2	5	110.10	633.4576	0.0	0.0
OHL	CTL2	CTL1	5	110.10	633.4576	0.0	0.0
OHL	CTL2	CTL2	5	110.10	633.4576	0.0	0.0
OHL	CTL2	CTL3	5	110.10	633.4576	0.0	0.0
OHL	CTL1	HAL1	5	108.89	384.0912	0.0	0.0
OHL	CTL2	HAL2	5	108.89	384.0912	0.0	0.0
OHL	CTL3	HAL3	5	108.89	384.0912	0.0	0.0
O2L	SL	O2L	5	109.47	1087.84	0.245	29288.0
O2L	SL	OSL	5	98.0	711.28	0.0	0.0
CTL2	OSL	SL	5	109.0	125.52	0.19	22593.6
CTL3	OSL	SL	5	109.0	125.52	0.19	22593.6
CEL1	CEL1	CTL2	5	123.50	401.664	0.0	0.0
CEL1	CEL1	CTL3	5	123.50	401.664	0.0	0.0
CEL2	CEL1	CTL2	5	126.00	401.664	0.0	0.0
CEL2	CEL1	CTL3	5	125.20	393.296	0.0	0.0
HEL1	CEL1	CEL1	5	119.50	435.136	0.0	0.0
HEL1	CEL1	CEL2	5	118.00	351.456	0.0	0.0
HEL1	CEL1	CTL2	5	116.00	334.72	0.0	0.0
HEL1	CEL1	CTL3	5	117.00	184.096	0.0	0.0
HEL2	CEL2	CEL1	5	120.50	376.56	0.0	0.0
HEL2	CEL2	CEL2	5	120.50	464.424	0.0	0.0
HEL2	CEL2	HEL2	5	119.00	158.992	0.0	0.0
CEL1	CTL2	CTL2	5	112.20	267.776	0.0	0.0
CEL1	CTL2	CTL3	5	112.20	267.776	0.0	0.0
HAL2	CTL2	CEL1	5	111.50	376.56	0.0	0.0
HAL3	CTL3	CEL1	5	111.50	351.456	0.0	0.0
CEL1	CTL2	CEL1	5	114.0	251.04	0.0	0.0
; ### for NH2 terminal
H	NH2	CT1	5	111.0000	418.4	0.0	0.0
NH2	CT1	C	5	107.0000	418.4	0.0	0.0
NH2	CT1	CT1	5	110.0000	566.5136	0.0	0.0
NH2	CT1	CT2	5	110.0000	566.5136	0.0	0.0
NH2	CT1	CT3	5	110.0000	566.5136	0.0	0.0
NH2	CT1	HB	5	109.50	317.984	0.214	41840.0
OH1	CD	CT1	5	110.5000	460.24	0.0	0.0
; ### for GLY-NH2 terminal
H	NH2	CT2	5	111.0000	418.4	0.0	0.0	; from HC-NH2-CT2
NH2	CT2	C	5	107.0000	418.4	0.0	0.0	; from NH2-CT1-C
; ###
; ### for COOH terminal
OH1	CD	CP1	5	110.5000	460.24	0.0	0.0
CT3	CT1	CD	5	108.0000	435.136	0.0	0.0
CT1	CT1	CD	5	108.0000	435.136	0.0	0.0
; ### For Heme with His and O2 ligands:
OM      FE      NR2     5       180.0000        0.0     0.0     0.0
; ###


[ dihedraltypes ]
; i	j	k	l	func	phi0	cp	mult
C	CT1	NH1	C	9	180.00	0.8368	1
C	CT2	NH1	C	9	180.00	0.8368	1
C	N	CP1	C	9	0.00	3.3472	3
CA	CA	CA	CA	9	180.00	12.9704	2
CA	CPT	CPT	CA	9	180.00	12.9704	2
CA	CT2	CT1	C	9	0.00	0.16736	3
CA	CY	CPT	CA	9	180.00	12.552	2
CA	NY	CPT	CA	9	180.00	12.552	2
CC	CP1	N	C	9	0.00	3.3472	3
CC	CT1	CT2	CA	9	0.00	0.16736	3
CC	CT1	NH1	C	9	180.00	0.8368	1
CC	CT2	NH1	C	9	180.00	0.8368	1
CD	CP1	N	C	9	180.00	0.0	1
CD	CT1	NH1	C	9	180.00	0.8368	1
CD	CT2	NH1	C	9	180.00	0.8368	1
CE1	CE1	CT3	HA	9	0.00	0.12552	3
CE2	CE1	CT2	CT3	9	180.00	2.092	1
CE2	CE1	CT2	CT3	9	180.00	5.4392	3
CE2	CE1	CT2	HA	9	0.00	0.50208	3
CE2	CE1	CT3	HA	9	180.00	0.2092	3
CP1	C	N	CP1	9	180.00	11.506	2
CP1	C	N	CP1	9	0.00	1.2552	4
CP2	CP1	N	C	9	0.00	3.3472	3
CP2	CP3	N	C	9	180.00	0.0	3
CP2	CP3	N	CP1	9	0.00	0.4184	3
CP2	CP3	NP	CP1	9	0.00	0.33472	3
CP3	N	C	CP1	9	180.00	11.506	2
CP3	N	C	CP1	9	0.00	1.2552	4
CP3	N	CP1	C	9	0.00	0.4184	3
CP3	N	CP1	CC	9	0.00	0.4184	3
CP3	N	CP1	CP2	9	0.00	0.4184	3
CP3	NP	CP1	C	9	0.00	0.33472	3
CP3	NP	CP1	CC	9	0.00	0.33472	3
CP3	NP	CP1	CD	9	0.00	0.33472	3
CP3	NP	CP1	CP2	9	0.00	0.33472	3
CPH2	NR1	CPH1	CPH1	9	180.00	58.576	2
CPH2	NR2	CPH1	CPH1	9	180.00	58.576	2
CPH2	NR3	CPH1	CPH1	9	180.00	50.208	2
CPT	CA	CA	CA	9	180.00	12.9704	2
CPT	CPT	CA	CA	9	180.00	12.9704	2
CPT	CPT	CY	CA	9	180.00	16.736	2
CPT	CPT	NY	CA	9	180.00	20.92	2
CT1	C	N	CP1	9	180.00	11.506	2
CT1	C	N	CP1	9	0.00	1.2552	4
CT1	C	N	CP3	9	180.00	11.506	2
CT1	C	N	CP3	9	0.00	1.2552	4
CT1	C	NH1	CT1	9	0.00	6.6944	1
CT1	C	NH1	CT1	9	180.00	10.46	2
CT1	CT1	NH1	C	9	0.00	7.5312	1
CT1	CT2	CA	CA	9	180.00	0.96232	2
CT1	CT2	CPH1	CPH1	9	0.00	0.8368	1
CT1	CT2	CPH1	CPH1	9	0.00	1.12968	2
CT1	CT2	CPH1	CPH1	9	0.00	0.0	3
CT1	CT2	CY	CA	9	180.00	0.96232	2
CT1	CT2	CY	CPT	9	180.00	0.96232	2
CT1	NH1	C	CP1	9	0.00	6.6944	1
CT1	NH1	C	CP1	9	180.00	10.46	2
CT2	C	N	CP1	9	180.00	11.506	2
CT2	C	N	CP1	9	0.00	1.2552	4
CT2	C	N	CP3	9	180.00	11.506	2
CT2	C	N	CP3	9	0.00	1.2552	4
CT2	C	NH1	CT1	9	0.00	6.6944	1
CT2	C	NH1	CT1	9	180.00	10.46	2
CT2	C	NH1	CT2	9	0.00	6.6944	1
CT2	C	NH1	CT2	9	180.00	10.46	2
CT2	C	NH1	CT3	9	0.00	6.6944	1
CT2	C	NH1	CT3	9	180.00	10.46	2
CT2	CA	CA	CA	9	180.00	12.9704	2
CT2	CPH1	NR1	CPH2	9	180.00	12.552	2
CT2	CPH1	NR2	CPH2	9	180.00	12.552	2
CT2	CPH1	NR3	CPH2	9	180.00	10.46	2
CT2	CT1	NH1	C	9	0.00	7.5312	1
CT2	CT2	CPH1	CPH1	9	0.00	1.6736	1
CT2	CT2	CT2	CT2	9	0.00	0.6276	1
CT2	CT2	NH1	C	9	0.00	7.5312	1
CT2	CY	CPT	CA	9	180.00	12.552	2
CT2	CY	CPT	CPT	9	180.00	12.552	2
CT2	NH1	C	CP1	9	0.00	6.6944	1
CT2	NH1	C	CP1	9	180.00	10.46	2
CT2	NH1	C	CT1	9	0.00	6.6944	1
CT2	NH1	C	CT1	9	180.00	10.46	2
CT2	SM	SM	CT2	9	0.00	4.184	1
CT2	SM	SM	CT2	9	0.00	17.1544	2
CT2	SM	SM	CT2	9	0.00	3.7656	3
CT3	C	N	CP1	9	180.00	11.506	2
CT3	C	N	CP1	9	0.00	1.2552	4
CT3	C	N	CP3	9	180.00	11.506	2
CT3	C	N	CP3	9	0.00	1.2552	4
CT3	C	NH1	CT1	9	0.00	6.6944	1
CT3	C	NH1	CT1	9	180.00	10.46	2
CT3	C	NH1	CT2	9	0.00	6.6944	1
CT3	C	NH1	CT2	9	180.00	10.46	2
CT3	C	NH1	CT3	9	0.00	6.6944	1
CT3	C	NH1	CT3	9	180.00	10.46	2
CT3	CA	CA	CA	9	180.00	12.9704	2
CT3	CE1	CE2	HE2	9	180.00	21.7568	2
CT3	CPH1	NR1	CPH2	9	180.00	12.552	2
CT3	CT1	NH1	C	9	0.00	7.5312	1
CT3	CT2	CA	CA	9	180.00	0.96232	2
CT3	CT2	CPH1	CPH1	9	0.00	0.8368	1
CT3	CT2	CPH1	CPH1	9	0.00	1.12968	2
CT3	CT2	CPH1	CPH1	9	0.00	0.0	3
CT3	CT2	CT2	CT2	9	0.00	0.6276	1
CT3	CT2	CT2	CT3	9	0.00	0.6276	1
CT3	CT2	CY	CA	9	180.00	0.96232	2
CT3	CT2	CY	CPT	9	180.00	0.96232	2
CT3	CT2	S	CT3	9	180.00	1.00416	1
CT3	CT2	S	CT3	9	0.00	1.54808	3
CT3	NH1	C	CP1	9	0.00	6.6944	1
CT3	NH1	C	CP1	9	180.00	10.46	2
CT3	NH1	C	CT1	9	0.00	6.6944	1
CT3	NH1	C	CT1	9	180.00	10.46	2
CT3	S	CT2	CT2	9	180.00	1.00416	1
CT3	S	CT2	CT2	9	0.00	1.54808	3
CT3	SM	SM	CT3	9	0.00	4.184	1
CT3	SM	SM	CT3	9	0.00	17.1544	2
CT3	SM	SM	CT3	9	0.00	3.7656	3
CY	CA	NY	CPT	9	180.00	20.92	2
CY	CPT	CA	CA	9	180.00	12.552	2
CY	CPT	CPT	CA	9	180.00	41.84	2
H	NH1	C	CP1	9	180.00	10.46	2
H	NH1	C	CT1	9	180.00	10.46	2
H	NH1	C	CT2	9	180.00	10.46	2
H	NH1	C	CT3	9	180.00	10.46	2
H	NH1	CT1	C	9	0.00	0.0	1
H	NH1	CT1	CC	9	0.00	0.0	1
H	NH1	CT1	CD	9	0.00	0.0	1
H	NH1	CT1	CT1	9	0.00	0.0	1
H	NH1	CT1	CT2	9	0.00	0.0	1
H	NH1	CT1	CT3	9	0.00	0.0	1
H	NH1	CT2	C	9	0.00	0.0	1
H	NH1	CT2	CC	9	0.00	0.0	1
H	NH1	CT2	CD	9	0.00	0.0	1
H	NH1	CT2	CT2	9	0.00	0.0	1
H	NH1	CT2	CT3	9	0.00	0.0	1
H	NH2	CC	CT1	9	180.00	5.8576	2
H	NH2	CC	CT2	9	180.00	5.8576	2
H	NH2	CC	CT3	9	180.00	5.8576	2
H	NH2	CC	CP1	9	180.00	10.46	2
H	NR1	CPH1	CPH1	9	180.00	4.184	2
H	NR1	CPH1	CT2	9	180.00	4.184	2
H	NR1	CPH1	CT3	9	180.00	4.184	2
H	NR3	CPH1	CPH1	9	180.00	5.8576	2
H	NR3	CPH1	CT2	9	180.00	12.552	2
H	NR3	CPH1	CT3	9	180.00	12.552	2
H	NY	CA	CY	9	180.00	3.3472	2
H	NY	CPT	CA	9	180.00	3.3472	2
H	NY	CPT	CPT	9	180.00	3.3472	2
H	OH1	CA	CA	9	180.00	4.14216	2
H	OH1	CT1	CT1	9	0.00	5.56472	1
H	OH1	CT1	CT1	9	0.00	0.75312	2
H	OH1	CT1	CT1	9	0.00	1.33888	3
H	OH1	CT1	CT3	9	0.00	5.56472	1
H	OH1	CT1	CT3	9	0.00	0.75312	2
H	OH1	CT1	CT3	9	0.00	1.33888	3
H	OH1	CT2	CT1	9	0.00	5.4392	1
H	OH1	CT2	CT1	9	0.00	1.2552	2
H	OH1	CT2	CT1	9	0.00	1.75728	3
H	OH1	CT2	CT2	9	0.00	5.4392	1
H	OH1	CT2	CT2	9	0.00	1.2552	2
H	OH1	CT2	CT2	9	0.00	1.75728	3
H	OH1	CT2	CT3	9	0.00	5.4392	1
H	OH1	CT2	CT3	9	0.00	1.2552	2
H	OH1	CT2	CT3	9	0.00	1.75728	3
HA	CA	CA	CA	9	180.00	14.644	2
HA	CA	CA	CPT	9	180.00	14.644	2
HA	CA	CA	HA	9	180.00	10.46	2
HA	CA	CPT	CPT	9	180.00	12.552	2
HA	CA	CPT	CY	9	180.00	16.736	2
HA	CA	CY	CPT	9	180.00	5.0208	2
HA	CA	CY	CT2	9	180.00	5.0208	2
HA	CA	NY	CPT	9	180.00	12.552	2
HA	CA	NY	H	9	180.00	4.184	2
HA	CC	NH2	H	9	180.00	5.8576	2
HA	CP3	N	C	9	180.00	0.0	3
HA	CP3	N	CP1	9	0.00	0.4184	3
HA	CP3	NP	CP1	9	0.00	0.33472	3
HA	CT1	CT2	CA	9	0.00	0.16736	3
HA	CT2	CPH1	CPH1	9	0.00	0.0	3
HA	CT2	CY	CA	9	180.00	1.046	2
HA	CT2	CY	CPT	9	180.00	1.046	2
HA	CT2	NH1	C	9	0.00	0.0	3
HA	CT2	NH1	H	9	0.00	0.0	3
HA	CT2	S	CT3	9	0.00	1.17152	3
HA	CT3	CPH1	CPH1	9	0.00	0.0	3
HA	CT3	CS	HA	9	0.00	0.66944	3
HA	CT3	CT2	CA	9	0.00	0.16736	3
HA	CT3	NH1	C	9	0.00	0.0	3
HA	CT3	NH1	H	9	0.00	0.0	3
HA	CT3	S	CT2	9	0.00	1.17152	3
HA	CY	CA	CPT	9	180.00	5.0208	2
HA	CY	CA	HA	9	180.00	5.0208	2
HA	CY	CPT	CA	9	180.00	12.552	2
HA	CY	CPT	CPT	9	180.00	12.552	2
HE1	CE1	CE1	HE1	9	180.00	4.184	2
CT3	CE1	CE1	HE1	9	180.00	4.184	2
HE1	CE1	CE2	HE2	9	180.00	21.7568	2
HE1	CE1	CT2	HA	9	0.00	0.0	3
HE1	CE1	CT2	CT3	9	0.00	0.50208	3
HE1	CE1	CT3	HA	9	0.00	0.0	3
HE2	CE2	CE1	CT2	9	180.00	21.7568	2
HE2	CE2	CE1	CPB	9	180.00	21.7568	2
HB	CP1	N	C	9	0.00	3.3472	3
HB	CP1	N	CP3	9	0.00	0.4184	3
HB	CP1	NP	CP3	9	0.00	0.33472	3
HB	CT1	NH1	C	9	0.00	0.0	1
HB	CT1	NH1	H	9	0.00	0.0	1
HB	CT2	NH1	C	9	0.00	0.0	1
HB	CT2	NH1	H	9	0.00	0.0	1
HB	CT3	NH1	C	9	0.00	0.0	1
HB	CT3	NH1	H	9	0.00	0.0	1
HC	NH2	CT2	CT2	9	0.00	0.46024	3
HC	NH2	CT2	HA	9	0.00	0.46024	3
HC	NH2	CT2	HB	9	0.00	0.46024	3
HC	NH2	CT2	CD	9	0.00	0.46024	3
HC	NP	CP1	C	9	0.00	0.33472	3
HC	NP	CP1	CC	9	0.00	0.33472	3
HC	NP	CP1	CD	9	0.00	0.33472	3
HC	NP	CP1	CP2	9	0.00	0.33472	3
HC	NP	CP1	HB	9	0.00	0.33472	3
HC	NP	CP3	CP2	9	0.00	0.33472	3
HC	NP	CP3	HA	9	0.00	0.33472	3
HP	CA	CA	CA	9	180.00	17.5728	2
HP	CA	CA	CPT	9	180.00	12.552	2
HP	CA	CA	CT2	9	180.00	17.5728	2
HP	CA	CA	CT3	9	180.00	17.5728	2
HP	CA	CA	HP	9	180.00	10.0416	2
HP	CA	CPT	CPT	9	180.00	12.552	2
HP	CA	CPT	CY	9	180.00	12.552	2
HP	CA	CY	CPT	9	180.00	8.368	2
HP	CA	CY	CT2	9	180.00	5.0208	2
HP	CA	NY	CPT	9	180.00	8.368	2
HP	CA	NY	H	9	180.00	1.6736	2
HP	CY	CA	HP	9	180.00	4.184	2
HP	CY	CPT	CA	9	180.00	11.7152	2
HP	CY	CPT	CPT	9	180.00	11.7152	2
HR1	CPH1	CPH1	CT2	9	180.00	4.184	2
HR1	CPH1	CPH1	CT3	9	180.00	4.184	2
HR1	CPH1	CPH1	HR1	9	180.00	4.184	2
HR1	CPH1	NR3	CPH2	9	180.00	10.46	2
HR1	CPH1	NR3	H	9	180.00	12.552	2
HR1	CPH2	NR1	CPH1	9	180.00	12.552	2
HR1	CPH2	NR1	H	9	180.00	4.184	2
HR1	CPH2	NR2	CPH1	9	180.00	12.552	2
HR2	CPH2	NR3	CPH1	9	180.00	12.552	2
HR2	CPH2	NR3	H	9	180.00	0.0	2
HR3	CPH1	CPH1	CT2	9	180.00	8.368	2
HR3	CPH1	CPH1	CT3	9	180.00	8.368	2
HR3	CPH1	CPH1	HR3	9	180.00	8.368	2
HR3	CPH1	NR1	CPH2	9	180.00	12.552	2
HR3	CPH1	NR1	H	9	180.00	4.184	2
HR3	CPH1	NR2	CPH2	9	180.00	12.552	2
HS	S	CT2	CT1	9	0.00	1.00416	1
HS	S	CT2	CT1	9	0.00	0.6276	2
HS	S	CT2	CT1	9	0.00	1.12968	3
HS	S	CT2	CT3	9	0.00	1.00416	1
HS	S	CT2	CT3	9	0.00	0.6276	2
HS	S	CT2	CT3	9	0.00	1.12968	3
HS	S	CT2	HA	9	0.00	0.8368	3
HS	S	CT3	HA	9	0.00	0.8368	3
N	C	CP1	CP2	9	0.00	1.6736	1
N	C	CP1	CP2	9	0.00	2.5104	2
N	C	CP1	HB	9	180.00	1.6736	1
N	C	CP1	HB	9	0.00	2.5104	2
N	C	CP1	N	9	0.00	1.2552	1
N	C	CP1	N	9	0.00	-1.2552	4
N	C	CT1	CT1	9	0.00	0.0	1
N	C	CT1	CT2	9	0.00	0.0	1
N	C	CT1	CT3	9	0.00	0.0	1
N	C	CT1	HB	9	0.00	0.0	1
N	C	CT2	HB	9	0.00	0.0	1
N	C	CT3	HA	9	0.00	0.0	1
N	CT1	CT2	CA	9	0.00	0.16736	3
NH1	C	CP1	CP2	9	0.00	1.6736	1
NH1	C	CP1	CP2	9	0.00	2.5104	2
NH1	C	CP1	HB	9	180.00	1.6736	1
NH1	C	CP1	HB	9	0.00	2.5104	2
NH1	C	CP1	N	9	0.00	1.2552	1
NH1	C	CP1	N	9	0.00	-1.2552	4
NH1	C	CT1	CT1	9	0.00	0.0	1
NH1	C	CT1	CT2	9	0.00	0.0	1
NH1	C	CT1	CT3	9	0.00	0.0	1
NH1	C	CT1	HB	9	0.00	0.0	1
NH1	C	CT1	NH1	9	0.00	2.5104	1
NH1	C	CT2	CT2	9	0.00	0.0	1
NH1	C	CT2	HA	9	0.00	0.0	3
NH1	C	CT2	HB	9	0.00	0.0	1
NH1	C	CT2	NH1	9	0.00	2.5104	1
NH1	C	CT3	HA	9	0.00	0.0	3
NH1	CT1	C	N	9	0.00	1.6736	1
NH1	CT2	C	N	9	0.00	1.6736	1
NH2	CC	CP1	CP2	9	0.00	1.6736	1
NH2	CC	CP1	CP2	9	0.00	2.5104	2
NH2	CC	CP1	HB	9	180.00	1.6736	1
NH2	CC	CP1	HB	9	0.00	2.5104	2
NH2	CC	CP1	N	9	0.00	1.2552	1
NH2	CC	CP1	N	9	0.00	-1.2552	4
NH2	CC	CT2	HA	9	180.00	0.0	3
NH3	CT1	C	N	9	0.00	1.6736	1
NH3	CT1	C	NH1	9	0.00	2.5104	1
NH3	CT1	CC	NH2	9	0.00	1.6736	1
NH3	CT2	C	N	9	0.00	1.6736	1
NH3	CT2	C	NH1	9	0.00	1.6736	1
NH3	CT2	CC	NH2	9	0.00	1.6736	1
NP	CP1	C	N	9	0.00	1.2552	1
NP	CP1	C	NH1	9	0.00	1.2552	1
NP	CP1	CC	NH2	9	0.00	1.2552	1
NR1	CPH1	CPH1	CT2	9	180.00	12.552	2
NR1	CPH1	CPH1	CT3	9	180.00	12.552	2
NR1	CPH1	CPH1	HR3	9	180.00	12.552	2
NR1	CPH1	CT2	CT1	9	0.00	0.79496	3
NR1	CPH1	CT2	CT2	9	0.00	0.79496	3
NR1	CPH1	CT2	CT3	9	0.00	0.79496	3
NR1	CPH1	CT2	HA	9	0.00	0.79496	3
NR1	CPH1	CT3	HA	9	0.00	0.79496	3
NR1	CPH2	NR2	CPH1	9	180.00	58.576	2
NR2	CPH1	CPH1	CT2	9	180.00	12.552	2
NR2	CPH1	CPH1	CT3	9	180.00	12.552	2
NR2	CPH1	CPH1	HR3	9	180.00	12.552	2
NR2	CPH1	CPH1	NR1	9	180.00	58.576	2
NR2	CPH1	CT2	CT1	9	0.00	0.79496	3
NR2	CPH1	CT2	CT2	9	0.00	0.79496	3
NR2	CPH1	CT2	CT3	9	0.00	0.79496	3
NR2	CPH1	CT2	HA	9	0.00	0.79496	3
NR2	CPH1	CT3	HA	9	0.00	0.79496	3
NR2	CPH2	NR1	CPH1	9	180.00	58.576	2
NR2	CPH2	NR1	H	9	180.00	4.184	2
NR3	CPH1	CPH1	CT2	9	180.00	10.46	2
NR3	CPH1	CPH1	CT3	9	180.00	10.46	2
NR3	CPH1	CPH1	HR1	9	180.00	10.46	2
NR3	CPH1	CPH1	NR3	9	180.00	50.208	2
NR3	CPH1	CT2	CT1	9	0.00	0.79496	3
NR3	CPH1	CT2	CT2	9	0.00	0.79496	3
NR3	CPH1	CT2	CT3	9	0.00	0.79496	3
NR3	CPH1	CT2	HA	9	0.00	0.79496	3
NR3	CPH1	CT3	HA	9	0.00	0.79496	3
NR3	CPH2	NR3	CPH1	9	180.00	50.208	2
NR3	CPH2	NR3	H	9	180.00	5.8576	2
NY	CA	CY	CPT	9	180.00	16.736	2
NY	CA	CY	CT2	9	180.00	14.644	2
NY	CA	CY	HA	9	180.00	14.644	2
NY	CA	CY	HP	9	180.00	14.644	2
NY	CPT	CA	CA	9	180.00	11.7152	2
NY	CPT	CA	HA	9	180.00	16.736	2
NY	CPT	CA	HP	9	180.00	12.552	2
NY	CPT	CPT	CA	9	180.00	41.84	2
NY	CPT	CPT	CY	9	180.00	20.92	2
O	C	CP1	CP2	9	180.00	1.6736	1
O	C	CP1	CP2	9	0.00	2.5104	2
O	C	CP1	HB	9	0.00	1.6736	1
O	C	CP1	HB	9	0.00	2.5104	2
O	C	CP1	N	9	0.00	-1.2552	4
O	C	CT1	CT1	9	0.00	5.8576	1
O	C	CT1	CT2	9	0.00	5.8576	1
O	C	CT1	CT3	9	0.00	5.8576	1
O	C	CT1	HB	9	0.00	0.0	1
O	C	CT1	NH1	9	0.00	0.0	1
O	C	CT1	NH3	9	0.00	0.0	1
O	C	CT2	CT2	9	0.00	5.8576	1
O	C	CT2	HA	9	180.00	0.0	3
O	C	CT2	HB	9	0.00	0.0	1
O	C	CT2	NH1	9	0.00	0.0	1
O	C	CT2	NH3	9	0.00	0.0	1
O	C	CT3	HA	9	180.00	0.0	3
O	C	N	CP1	9	180.00	11.506	2
O	C	N	CP1	9	0.00	1.2552	4
O	C	N	CP3	9	180.00	11.506	2
O	C	N	CP3	9	0.00	1.2552	4
O	C	NH1	CT1	9	180.00	10.46	2
O	C	NH1	CT2	9	180.00	10.46	2
O	C	NH1	CT3	9	180.00	10.46	2
O	C	NH1	H	9	180.00	10.46	2
O	CC	CP1	CP2	9	180.00	1.6736	1
O	CC	CP1	CP2	9	0.00	2.5104	2
O	CC	CP1	HB	9	0.00	1.6736	1
O	CC	CP1	HB	9	0.00	2.5104	2
O	CC	CP1	N	9	0.00	-1.2552	4
O	CC	CT2	HA	9	180.00	0.0	3
O	CC	NH2	H	9	180.00	5.8576	2
OB	CD	OS	CT2	9	180.00	4.03756	1
OB	CD	OS	CT2	9	180.00	16.1084	2
OB	CD	OS	CT3	9	180.00	4.03756	1
OB	CD	OS	CT3	9	180.00	16.1084	2
OC	CA	CA	CA	9	180.00	12.9704	2
OC	CA	CA	HP	9	180.00	17.5728	2
OC	CC	CP1	CP2	9	0.00	0.66944	3
OC	CC	CP1	HB	9	0.00	0.66944	3
OC	CC	CP1	N	9	0.00	0.66944	3
OC	CC	CP1	NP	9	0.00	0.66944	3
OC	CC	CT1	NH3	9	180.00	13.3888	2
OC	CC	CT2	NH3	9	180.00	13.3888	2
OH1	CA	CA	CA	9	180.00	12.9704	2
OH1	CA	CA	HP	9	180.00	17.5728	2
S	CT2	CT2	HA	9	0.00	0.04184	3
SM	CT2	CT2	HA	9	0.00	0.04184	3
SM	SM	CT2	CT1	9	0.00	1.29704	3
SM	SM	CT2	CT2	9	0.00	1.29704	3
SM	SM	CT2	HA	9	0.00	0.661072	3
SM	SM	CT3	HA	9	0.00	0.661072	3
SS	CS	CT3	HA	9	0.00	0.6276	3
OBL	CL	CTL2	HAL2	9	180.00	0.0	6
OBL	CL	CTL3	HAL3	9	180.00	0.0	6
OSL	CL	CTL2	HAL2	9	180.00	0.0	6
OSL	CL	CTL3	HAL3	9	180.00	0.0	6
OBL	CL	OSL	CTL1	9	180.00	4.03756	1
OBL	CL	OSL	CTL1	9	180.00	16.1084	2
OBL	CL	OSL	CTL2	9	180.00	4.03756	1
OBL	CL	OSL	CTL2	9	180.00	16.1084	2
OBL	CL	OSL	CTL3	9	180.00	4.03756	1
OBL	CL	OSL	CTL3	9	180.00	16.1084	2
HAL2	CTL2	CL	OHL	9	180.00	0.0	6
HAL3	CTL3	CL	OHL	9	180.00	0.0	6
OSL	PL	OSL	CTL2	9	180.00	5.0208	1
OSL	PL	OSL	CTL2	9	180.00	0.4184	2
OSL	PL	OSL	CTL2	9	180.00	0.4184	3
O2L	PL	OSL	CTL2	9	0.00	0.4184	3
OSL	PL	OSL	CTL3	9	180.00	5.0208	1
OSL	PL	OSL	CTL3	9	180.00	0.4184	2
OSL	PL	OSL	CTL3	9	180.00	0.4184	3
O2L	PL	OSL	CTL3	9	0.00	0.4184	3
OHL	PL	OSL	CTL2	9	0.00	3.9748	2
OHL	PL	OSL	CTL2	9	0.00	2.092	3
OHL	PL	OSL	CTL3	9	0.00	3.9748	2
OHL	PL	OSL	CTL3	9	0.00	2.092	3
CTL3	CTL2	OSL	CL	9	180.00	2.9288	1
CTL2	CTL2	OSL	CL	9	180.00	2.9288	1
CTL3	CTL1	OSL	CL	9	180.00	2.9288	1
CTL2	CTL1	OSL	CL	9	180.00	2.9288	1
CTL1	CTL2	CL	OSL	9	180.00	-0.6276	1
CTL1	CTL2	CL	OSL	9	180.00	2.21752	2
CTL2	CTL2	CL	OSL	9	180.00	-0.6276	1
CTL2	CTL2	CL	OSL	9	180.00	2.21752	2
CTL3	CTL2	CL	OSL	9	180.00	-0.6276	1
CTL3	CTL2	CL	OSL	9	180.00	2.21752	2
NH3L	CTL2	CTL2	OHL	9	180.00	2.9288	1
NH3L	CTL2	CTL2	OSL	9	180.00	2.9288	1
NTL	CTL2	CTL2	OHL	9	180.00	17.9912	1
NTL	CTL2	CTL2	OHL	9	180.00	-1.6736	3
NTL	CTL2	CTL2	OSL	9	180.00	13.8072	1
NTL	CTL2	CTL2	OSL	9	180.00	-1.6736	3
CTL3	CTL2	CTL2	CTL3	9	180.00	0.4184	2
CTL3	CTL2	CTL2	CTL3	9	0.00	0.6276	4
CTL3	CTL2	CTL2	CTL3	9	180.00	0.4184	6
CTL2	CTL2	CTL2	CTL3	9	180.00	0.4184	2
CTL2	CTL2	CTL2	CTL3	9	0.00	0.6276	4
CTL2	CTL2	CTL2	CTL3	9	180.00	0.4184	6
CTL2	CTL2	CTL2	CTL2	9	180.00	0.4184	2
CTL2	CTL2	CTL2	CTL2	9	0.00	0.6276	4
CTL2	CTL2	CTL2	CTL2	9	180.00	0.4184	6
HAL3	CTL3	OSL	SL	9	0.00	0.0	3
CTL2	OSL	SL	O2L	9	0.00	0.0	3
CTL3	OSL	SL	O2L	9	0.00	0.0	3
HEL1	CEL1	CEL1	HEL1	9	180.00	4.184	2
CTL3	CEL1	CEL1	HEL1	9	180.00	4.184	2
CTL2	CEL1	CEL2	HEL2	9	180.00	21.7568	2
CTL3	CEL1	CEL2	HEL2	9	180.00	21.7568	2
HEL1	CEL1	CEL2	HEL2	9	180.00	21.7568	2
CEL1	CEL1	CTL2	HAL2	9	0.00	0.12552	3
CEL1	CEL1	CTL3	HAL3	9	0.00	0.12552	3
CEL1	CEL1	CTL2	CTL2	9	180.00	2.092	1
CEL1	CEL1	CTL2	CTL2	9	180.00	5.4392	3
CEL1	CEL1	CTL2	CTL3	9	180.00	2.092	1
CEL1	CEL1	CTL2	CTL3	9	180.00	5.4392	3
CEL2	CEL1	CTL2	CTL2	9	180.00	2.092	1
CEL2	CEL1	CTL2	CTL2	9	180.00	5.4392	3
CEL2	CEL1	CTL2	CTL3	9	180.00	2.092	1
CEL2	CEL1	CTL2	CTL3	9	180.00	5.4392	3
CEL2	CEL1	CTL2	HAL2	9	0.00	0.50208	3
CEL2	CEL1	CTL3	HAL3	9	180.00	0.2092	3
HEL1	CEL1	CTL2	CTL2	9	0.00	0.50208	3
HEL1	CEL1	CTL2	CTL3	9	0.00	0.50208	3
HEL1	CEL1	CTL2	HAL2	9	0.00	0.0	3
HEL1	CEL1	CTL3	HAL3	9	0.00	0.0	3
CEL2	CEL1	CTL2	CEL1	9	180.00	5.0208	1
CEL2	CEL1	CTL2	CEL1	9	180.00	1.6736	2
CEL2	CEL1	CTL2	CEL1	9	180.00	5.4392	3
CEL1	CTL2	CEL1	HEL1	9	0.00	0.0	2
CEL1	CTL2	CEL1	HEL1	9	0.00	0.0	3
CEL1	CEL1	CTL2	CEL1	9	180.00	4.184	1
CEL1	CEL1	CTL2	CEL1	9	0.00	0.4184	2
CEL1	CEL1	CTL2	CEL1	9	180.00	1.2552	3
CEL1	CEL1	CTL2	CEL1	9	0.00	0.8368	4
CTL3	CTL2	CTL2	CL	9	180.00	0.87864	1
CTL3	CTL2	CTL2	CL	9	0.00	1.63176	2
CTL3	CTL2	CTL2	CL	9	180.00	1.4644	3
CTL3	CTL2	CTL2	CL	9	0.00	0.46024	4
CTL3	CTL2	CTL2	CL	9	180.00	0.37656	6
CTL2	CTL2	CTL2	CL	9	180.00	0.87864	1
CTL2	CTL2	CTL2	CL	9	0.00	1.63176	2
CTL2	CTL2	CTL2	CL	9	180.00	1.4644	3
CTL2	CTL2	CTL2	CL	9	0.00	0.46024	4
CTL2	CTL2	CTL2	CL	9	180.00	0.37656	6
; ### for COOH terminal
CP3	N	CP1	CD	9	0.00	0.4184	3
; ### for NH2 terminal
H	NH2	CT1	C	9	0.00	0.0	1
H	NH2	CT1	CT1	9	0.00	0	1	; from H-NH1-CT1-CT1
H	NH2	CT1	CT2	9	0.00	0.46024	3	; correct?
H	NH2	CT1	CT3	9	0.00	0.0	1
H	NH2	CT1	HB	9	0.00	0.46024	3
NH2	CT1	C	O	9	0.00	0.0	1
NH2	CT1	C	NH1	9	0.00	2.5104	1	; from NH1-C-CT1-NH1 and NH3-CT1-C-NH1
NH2	CT1	C	N	9	0.00	1.6736	1	; from NH1-CT2-C-N and NH3-CT1-C-N
; ### for GLY-NH2 terminal
H	NH2	CT2	HB	9	0.00	0.46024	3	; from H-NH2-CT1-HB
H	NH2	CT2	C	9	0.00	0.0	1	; from H-NH2-CT1-C
NH2	CT2	C	O	9	0.00	0.0	1	; from NH2-CT1-C-O
NH2	CT2	C	NH1	9	0.00	2.5104	1	; from NH1-C-CT1-NH1 and NH3-CT1-C-NH1
NH2	CT2	C	N	9	0.00	1.6736	1	; from NH1-CT2-C-N and NH3-CT1-C-N
; ###
X	FE	SS	X	9	0.00	0.0	4
X	CS	SS	X	9	0.20	0.0	3
X	C	NC2	X	9	180.00	9.414	2
X	CD	OH1	X	9	180.00	8.5772	2
X	CD	OS	X	9	180.00	8.5772	2
X	CE1	CE1	X	9	0.00	0.6276	1
X	CE1	CE1	X	9	180.00	35.564	2
X	CE2	CE2	X	9	180.00	20.5016	2
X	CP1	C	X	9	180.00	0.0	6
X	CP1	CC	X	9	180.00	0.0	6
X	CP1	CD	X	9	180.00	0.0	6
X	CP1	CP2	X	9	0.00	0.58576	3
X	CP2	CP2	X	9	0.00	0.66944	3
X	CP3	CP2	X	9	0.00	0.58576	3
X	CPA	CPB	X	9	0.00	0.0	2
X	CPA	CPM	X	9	0.00	0.0	2
X	CPB	CE1	X	9	180.00	12.552	2
X	CPB	CPB	X	9	0.00	0.0	2
X	CPB	CT2	X	9	0.00	0.0	6
X	CPB	CT3	X	9	0.00	0.0	6
X	CPT	CPT	X	9	180.00	0.0	2
X	CT1	CC	X	9	180.00	0.2092	6
X	CT1	CD	X	9	180.00	0.0	6
X	CT1	CT1	X	9	0.00	0.8368	3
X	CT1	CT2	X	9	0.00	0.8368	3
X	CT1	CT3	X	9	0.00	0.8368	3
X	CT1	NH3	X	9	0.00	0.4184	3
X	CT1	OH1	X	9	0.00	0.58576	3
X	CT1	OS	X	9	0.00	-0.4184	3
X	CT2	CA	X	9	0.00	0.0	6
X	CT2	CC	X	9	180.00	0.2092	6
X	CT2	CD	X	9	180.00	0.0	6
X	CT2	CT2	X	9	0.00	0.81588	3
X	CT2	CT3	X	9	0.00	0.66944	3
X	CT2	NC2	X	9	180.00	0.0	6
X	CT2	NH3	X	9	0.00	0.4184	3
X	CT2	OH1	X	9	0.00	0.58576	3
X	CT2	OS	X	9	0.00	-0.4184	3
X	CT3	CA	X	9	0.00	0.0	6
X	CT3	CC	X	9	180.00	0.2092	6
X	CT3	CD	X	9	180.00	0.0	6
X	CT3	CT3	X	9	0.00	0.64852	3
X	CT3	NC2	X	9	180.00	0.0	6
X	CT3	NH2	X	9	0.00	0.46024	3
X	CT3	NH3	X	9	0.00	0.37656	3
X	CT3	OH1	X	9	0.00	0.58576	3
X	CT3	OS	X	9	0.00	-0.4184	3
X	FE	CM	X	9	0.00	0.2092	4
X	FE	NPH	X	9	0.00	0.0	2
; ### For Heme bound to HSD
; Charmm patch PHEM defines only one dihedral term: 1CD2  1NE2  2FE  2NA
;                                                   (1 = HSD, 2 = HEME)
; In gromacs we cannot differentiate between NA, NB, NC, and ND of the heme.
;   (values cannot be attributed in the rtp file for dihedrals involving atoms
;   from other residues)
; So we divide the original force constant (0.2092) by four.  
NPH     FE      NR2     CPH1    9       0.00    0.0     4  ; This one is always zero.
NPH     FE      NR2     CPH2    9       0.00    0.0523  4  ; This is X-FE-NR2-X from charmm
FE      NR2     CPH1    X       9       0.00    0.0     1
FE      NR2     CPH2    X       9       0.00    0.0     1
; ### For Heme bound to O2 or CO, we dont have to do this trick, because the force constant is 0.0
X       FE      OM      X       9       0.00    0.0     4
OM      FE      NR2     X       9       0.00    0.0     1
CM      FE      NR2     X       9       0.00    0.0     1
; ###
X	NPH	CPA	X	9	0.00	0.0	2
X	CTL1	OHL	X	9	0.00	0.58576	3
X	CTL2	OHL	X	9	0.00	0.58576	3
X	CTL3	OHL	X	9	0.00	0.58576	3
X	CL	OSL	X	9	180.00	8.5772	2
X	CTL2	CL	X	9	180.00	0.2092	6
X	CTL3	CL	X	9	180.00	0.2092	6
X	CL	OHL	X	9	180.00	8.5772	2
X	OHL	PL	X	9	0.00	1.2552	3
X	CTL1	OSL	X	9	0.00	0.0	3
X	CTL2	OSL	X	9	0.00	0.0	3
X	CTL3	OSL	X	9	0.00	0.0	3
X	CTL2	NTL	X	9	0.00	1.08784	3
X	CTL5	NTL	X	9	0.00	0.96232	3
X	CTL2	NH3L	X	9	0.00	0.4184	3
X	CTL1	CTL1	X	9	0.00	0.8368	3
X	CTL1	CTL2	X	9	0.00	0.8368	3
X	CTL1	CTL3	X	9	0.00	0.8368	3
X	CTL2	CTL2	X	9	0.00	0.79496	3
X	CTL2	CTL3	X	9	0.00	0.66944	3
X	CTL3	CTL3	X	9	0.00	0.63806	3
X	CEL1	CEL1	X	9	0.00	0.6276	1
X	CEL1	CEL1	X	9	180.00	35.564	2
X	CEL2	CEL2	X	9	180.00	20.5016	2

[ dihedraltypes ]
; i	j	k	l	func	q0	cq
CPB	CPA	NPH	CPA	2	0.0000	174.0544
HA	CPA	CPA	CPM	2	0.0000	246.0192
HE2	HE2	CE2	CE2	2	0.00	25.104
HR1	NR1	NR2	CPH2	2	0.0000	4.184
HR1	NR2	NR1	CPH2	2	0.0000	4.184
HR3	CPH1	NR1	CPH1	2	0.0000	4.184
HR3	CPH1	NR2	CPH1	2	0.0000	4.184
HR3	CPH1	NR3	CPH1	2	0.0000	8.368
HR3	NR1	CPH1	CPH1	2	0.0000	4.184
HR3	NR2	CPH1	CPH1	2	0.0000	4.184
N	C	CP1	CP3	2	0.0000	0.0
NPH	CPA	CPA	FE	2	0.0000	1149.7632
NPH	CPA	CPB	CPB	2	0.0000	339.7408
NPH	CPA	CPM	CPA	2	0.0000	153.1344
NPH	CPM	CPB	CPA	2	0.0000	273.6336
NR1	CPH1	CPH2	H	2	0.0000	3.7656
NR1	CPH2	CPH1	H	2	0.0000	3.7656
NR3	CPH1	CPH2	H	2	0.0000	10.0416
NR3	CPH2	CPH1	H	2	0.0000	10.0416
NY	CA	CY	CPT	2	0.0000	836.8
O	CP1	NH2	CC	2	0.0000	376.56
O	CT1	NH2	CC	2	0.0000	376.56
O	CT2	NH2	CC	2	0.0000	376.56
O	CT3	NH2	CC	2	0.0000	376.56
O	HA	NH2	CC	2	0.0000	376.56
O	N	CT2	CC	2	0.0000	1004.16
O	NH2	CP1	CC	2	0.0000	376.56
O	NH2	CT1	CC	2	0.0000	376.56
O	NH2	CT2	CC	2	0.0000	376.56
O	NH2	CT3	CC	2	0.0000	376.56
O	NH2	HA	CC	2	0.0000	376.56
HEL2	HEL2	CEL2	CEL2	2	0.00	25.104
CPB	X	X	CE1	2	0.0000	753.12
CT2	X	X	CPB	2	0.0000	753.12
CT3	X	X	CPB	2	0.0000	753.12
NC2	X	X	C	2	0.0000	334.72
NH1	X	X	H	2	0.0000	167.36
NH2	X	X	H	2	0.0000	33.472
O	X	X	C	2	0.0000	1004.16
OB	X	X	CD	2	0.0000	836.8
OC	X	X	CC	2	0.0000	803.328
CC	X	X	CT1	2	0.0000	803.328
CC	X	X	CT2	2	0.0000	803.328
CC	X	X	CT3	2	0.0000	803.328
OBL	X	X	CL	2	0.00	836.8
OCL	X	X	CL	2	0.00	803.328

APT Browse - Built by Thomas Orozco.