FMO DATABASE

FMODB ID: 14R7Z

Calculation Name: 4H63-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H63

Chain ID: H

ChEMBL ID:

UniProt ID: Q9P6Q0

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1328496.620948
FMO2-HF: Nuclear repulsion	1257875.366333
FMO2-HF: Total energy	-70621.254615
FMO2-MP2: Total energy	-70829.431469

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(H:3:ASP)

Summations of interaction energy for fragment #1(H:3:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
60.898	62.585	6.254	-3.457	-4.483	0.004

Interaction energy analysis for fragmet #1(H:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.910 / q_NPA : -0.959

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	H	5	SER	0	-0.018	-0.017	3.434	-5.897	-3.329	0.089	-1.205	-1.452	0.006
4	H	6	THR	0	0.001	0.005	1.701	-7.643	-8.861	6.164	-2.170	-2.775	-0.002
5	H	7	GLU	-1	-0.851	-0.919	4.013	30.258	30.595	0.001	-0.082	-0.256	0.000
6	H	8	LYS	1	0.976	0.987	6.715	-30.513	-30.513	0.000	0.000	0.000	0.000
7	H	9	THR	0	-0.048	-0.020	6.851	-2.383	-2.383	0.000	0.000	0.000	0.000
8	H	10	VAL	0	0.021	0.021	7.954	-2.567	-2.567	0.000	0.000	0.000	0.000
9	H	11	GLU	-1	-0.922	-0.963	10.038	20.162	20.162	0.000	0.000	0.000	0.000
10	H	12	SER	0	-0.061	-0.037	11.775	-1.563	-1.563	0.000	0.000	0.000	0.000
11	H	13	LEU	0	0.023	-0.003	11.153	-1.512	-1.512	0.000	0.000	0.000	0.000
12	H	14	GLU	-1	-0.801	-0.849	14.260	13.960	13.960	0.000	0.000	0.000	0.000
13	H	15	ALA	0	-0.023	-0.005	16.204	-1.145	-1.145	0.000	0.000	0.000	0.000
14	H	16	ILE	0	0.018	0.003	15.681	-1.055	-1.055	0.000	0.000	0.000	0.000
15	H	17	ARG	1	0.793	0.848	18.155	-14.732	-14.732	0.000	0.000	0.000	0.000
16	H	18	HIS	0	-0.004	0.001	19.862	-0.487	-0.487	0.000	0.000	0.000	0.000
17	H	19	ARG	1	0.929	0.967	21.547	-13.036	-13.036	0.000	0.000	0.000	0.000
18	H	20	ILE	0	0.023	0.008	20.830	-0.549	-0.549	0.000	0.000	0.000	0.000
19	H	21	ALA	0	-0.006	0.000	24.030	-0.462	-0.462	0.000	0.000	0.000	0.000
20	H	22	GLN	0	-0.015	-0.018	25.859	-0.212	-0.212	0.000	0.000	0.000	0.000
21	H	23	ILE	0	0.028	0.025	27.119	-0.427	-0.427	0.000	0.000	0.000	0.000
22	H	24	VAL	0	0.044	0.030	27.605	-0.394	-0.394	0.000	0.000	0.000	0.000
23	H	25	GLN	0	-0.021	-0.002	30.121	-0.263	-0.263	0.000	0.000	0.000	0.000
24	H	26	SER	0	-0.053	-0.035	32.192	-0.324	-0.324	0.000	0.000	0.000	0.000
25	H	27	LEU	0	0.025	0.007	31.291	-0.309	-0.309	0.000	0.000	0.000	0.000
26	H	28	THR	0	-0.012	-0.010	33.711	-0.263	-0.263	0.000	0.000	0.000	0.000
27	H	29	HIS	0	-0.010	0.000	36.112	-0.216	-0.216	0.000	0.000	0.000	0.000
28	H	30	PHE	0	-0.004	-0.003	37.777	-0.249	-0.249	0.000	0.000	0.000	0.000
29	H	31	LEU	0	0.007	-0.003	37.273	-0.216	-0.216	0.000	0.000	0.000	0.000
30	H	32	ALA	0	0.007	0.008	40.339	-0.195	-0.195	0.000	0.000	0.000	0.000
31	H	33	ILE	0	-0.017	-0.018	42.061	-0.211	-0.211	0.000	0.000	0.000	0.000
32	H	34	LEU	0	-0.062	-0.030	42.165	-0.187	-0.187	0.000	0.000	0.000	0.000
33	H	35	HIS	0	0.012	0.006	42.062	-0.210	-0.210	0.000	0.000	0.000	0.000
34	H	36	GLN	0	-0.108	-0.045	45.603	-0.194	-0.194	0.000	0.000	0.000	0.000
35	H	37	SER	0	-0.055	-0.046	49.010	-0.058	-0.058	0.000	0.000	0.000	0.000
36	H	38	GLU	-1	-0.923	-0.935	50.562	5.942	5.942	0.000	0.000	0.000	0.000
37	H	39	SER	0	0.033	-0.016	51.800	-0.171	-0.171	0.000	0.000	0.000	0.000
38	H	40	LEU	0	-0.056	0.000	48.108	0.065	0.065	0.000	0.000	0.000	0.000
39	H	41	SER	0	0.065	0.032	47.847	-0.065	-0.065	0.000	0.000	0.000	0.000
40	H	42	PRO	0	0.002	0.004	49.621	-0.030	-0.030	0.000	0.000	0.000	0.000
41	H	43	TRP	0	0.092	0.043	46.137	0.147	0.147	0.000	0.000	0.000	0.000
42	H	44	PRO	0	0.015	-0.007	47.864	0.137	0.137	0.000	0.000	0.000	0.000
43	H	45	THR	0	0.022	0.012	45.190	0.128	0.128	0.000	0.000	0.000	0.000
44	H	46	ILE	0	0.025	0.033	44.156	0.203	0.203	0.000	0.000	0.000	0.000
45	H	47	HIS	0	0.032	0.026	42.991	0.155	0.155	0.000	0.000	0.000	0.000
46	H	48	LYS	1	0.942	0.970	41.455	-6.958	-6.958	0.000	0.000	0.000	0.000
47	H	49	ASN	0	-0.047	-0.048	39.850	0.311	0.311	0.000	0.000	0.000	0.000
48	H	50	PHE	0	0.044	0.027	38.412	0.204	0.204	0.000	0.000	0.000	0.000
49	H	51	ASN	0	-0.015	-0.016	37.545	0.279	0.279	0.000	0.000	0.000	0.000
50	H	52	ILE	0	-0.043	-0.011	35.148	0.173	0.173	0.000	0.000	0.000	0.000
51	H	53	LEU	0	0.031	0.018	33.638	0.272	0.272	0.000	0.000	0.000	0.000
52	H	54	LEU	0	0.003	0.013	32.775	0.300	0.300	0.000	0.000	0.000	0.000
53	H	55	SER	0	0.029	0.003	32.031	0.208	0.208	0.000	0.000	0.000	0.000
54	H	56	GLN	0	-0.028	-0.010	29.293	0.567	0.567	0.000	0.000	0.000	0.000
55	H	57	ILE	0	0.011	-0.006	28.170	0.425	0.425	0.000	0.000	0.000	0.000
56	H	58	HIS	0	0.021	0.025	27.940	0.360	0.360	0.000	0.000	0.000	0.000
57	H	59	SER	0	-0.046	-0.026	26.102	0.283	0.283	0.000	0.000	0.000	0.000
58	H	60	LEU	0	-0.009	-0.008	23.377	0.495	0.495	0.000	0.000	0.000	0.000
59	H	61	SER	0	0.048	0.019	23.210	0.406	0.406	0.000	0.000	0.000	0.000
60	H	62	ASN	0	-0.009	-0.008	23.761	0.359	0.359	0.000	0.000	0.000	0.000
61	H	63	ASN	0	-0.041	-0.026	19.384	0.872	0.872	0.000	0.000	0.000	0.000
62	H	64	LEU	0	0.013	0.002	19.001	0.730	0.730	0.000	0.000	0.000	0.000
63	H	65	ALA	0	0.016	0.009	18.928	0.600	0.600	0.000	0.000	0.000	0.000
64	H	66	ALA	0	-0.033	-0.008	19.046	0.272	0.272	0.000	0.000	0.000	0.000
65	H	67	HIS	0	-0.033	-0.019	14.089	0.969	0.969	0.000	0.000	0.000	0.000
66	H	68	SER	0	0.018	0.014	15.062	0.482	0.482	0.000	0.000	0.000	0.000
67	H	69	HIS	0	-0.004	-0.002	11.802	0.327	0.327	0.000	0.000	0.000	0.000
68	H	70	THR	0	0.017	-0.007	9.773	0.266	0.266	0.000	0.000	0.000	0.000
69	H	71	LEU	0	0.004	0.014	10.815	1.372	1.372	0.000	0.000	0.000	0.000
70	H	72	GLN	0	0.038	0.021	13.278	0.573	0.573	0.000	0.000	0.000	0.000
71	H	73	THR	0	-0.087	-0.019	10.362	-0.125	-0.125	0.000	0.000	0.000	0.000
72	H	74	THR	0	-0.073	-0.049	8.297	2.481	2.481	0.000	0.000	0.000	0.000
73	H	75	SER	0	0.004	-0.001	10.891	-1.962	-1.962	0.000	0.000	0.000	0.000
74	H	76	ILE	0	-0.004	0.001	12.137	1.222	1.222	0.000	0.000	0.000	0.000
75	H	77	TYR	0	-0.015	-0.009	10.211	-1.008	-1.008	0.000	0.000	0.000	0.000
76	H	78	PRO	0	-0.007	0.003	15.510	0.525	0.525	0.000	0.000	0.000	0.000
77	H	79	SER	0	0.050	0.037	15.160	0.484	0.484	0.000	0.000	0.000	0.000
78	H	80	LEU	0	-0.017	-0.034	15.793	-0.988	-0.988	0.000	0.000	0.000	0.000
79	H	81	GLU	-1	-0.923	-0.956	17.082	16.472	16.472	0.000	0.000	0.000	0.000
80	H	82	PHE	0	-0.020	-0.010	19.974	-0.699	-0.699	0.000	0.000	0.000	0.000
81	H	83	PRO	0	0.025	0.035	21.716	-0.142	-0.142	0.000	0.000	0.000	0.000
82	H	84	VAL	0	-0.017	-0.047	22.519	-0.500	-0.500	0.000	0.000	0.000	0.000
83	H	85	LYS	1	0.903	0.959	25.452	-11.463	-11.463	0.000	0.000	0.000	0.000
84	H	86	GLU	-1	-0.907	-0.954	28.990	9.756	9.756	0.000	0.000	0.000	0.000
85	H	87	GLN	0	-0.037	-0.024	27.645	-0.367	-0.367	0.000	0.000	0.000	0.000
86	H	88	GLU	-1	-0.855	-0.921	26.299	11.333	11.333	0.000	0.000	0.000	0.000
87	H	89	PRO	0	0.013	0.001	26.820	0.217	0.217	0.000	0.000	0.000	0.000
88	H	90	LEU	0	0.003	0.017	25.496	-0.026	-0.026	0.000	0.000	0.000	0.000
89	H	91	LEU	0	0.010	0.018	20.469	0.281	0.281	0.000	0.000	0.000	0.000
90	H	92	THR	0	0.033	-0.009	23.363	0.302	0.302	0.000	0.000	0.000	0.000
91	H	93	THR	0	-0.101	-0.055	25.248	-0.057	-0.057	0.000	0.000	0.000	0.000
92	H	94	LEU	0	-0.046	-0.026	21.948	0.051	0.051	0.000	0.000	0.000	0.000
93	H	95	LEU	0	-0.017	-0.006	18.447	0.362	0.362	0.000	0.000	0.000	0.000
94	H	96	ARG	1	0.842	0.943	21.802	-9.931	-9.931	0.000	0.000	0.000	0.000
95	H	97	THR	0	0.032	0.009	22.439	0.198	0.198	0.000	0.000	0.000	0.000
96	H	98	LYS	1	0.762	0.867	24.181	-9.370	-9.370	0.000	0.000	0.000	0.000
97	H	99	ALA	0	0.103	0.058	27.974	0.079	0.079	0.000	0.000	0.000	0.000
98	H	100	LEU	0	0.010	-0.010	29.940	-0.130	-0.130	0.000	0.000	0.000	0.000
99	H	101	PRO	0	0.039	0.017	33.223	-0.003	-0.003	0.000	0.000	0.000	0.000
100	H	102	GLU	-1	-0.886	-0.947	36.317	7.507	7.507	0.000	0.000	0.000	0.000
101	H	103	VAL	0	-0.047	-0.026	31.621	-0.076	-0.076	0.000	0.000	0.000	0.000
102	H	104	GLU	-1	-0.818	-0.889	32.389	9.162	9.162	0.000	0.000	0.000	0.000
103	H	105	GLU	-1	-0.898	-0.946	35.207	7.136	7.136	0.000	0.000	0.000	0.000
104	H	106	TRP	0	-0.016	0.004	33.592	-0.029	-0.029	0.000	0.000	0.000	0.000
105	H	107	GLU	-1	-0.926	-0.954	31.590	9.346	9.346	0.000	0.000	0.000	0.000
106	H	108	ALA	0	-0.015	-0.014	36.305	-0.110	-0.110	0.000	0.000	0.000	0.000
107	H	109	ASN	0	-0.053	-0.034	38.889	-0.182	-0.182	0.000	0.000	0.000	0.000
108	H	110	THR	0	-0.018	-0.026	38.139	-0.059	-0.059	0.000	0.000	0.000	0.000
109	H	111	LEU	0	-0.029	-0.013	35.320	-0.031	-0.031	0.000	0.000	0.000	0.000
110	H	112	GLN	0	-0.023	-0.002	39.757	-0.195	-0.195	0.000	0.000	0.000	0.000
111	H	113	GLU	-1	-0.933	-0.984	43.317	6.788	6.788	0.000	0.000	0.000	0.000
112	H	114	TYR	0	-0.044	-0.006	40.380	-0.119	-0.119	0.000	0.000	0.000	0.000
113	H	115	GLU	-1	-0.869	-0.944	41.250	7.446	7.446	0.000	0.000	0.000	0.000
114	H	116	ALA	0	-0.093	-0.014	44.677	-0.162	-0.162	0.000	0.000	0.000	0.000
115	H	117	SER	0	-0.106	-0.047	45.738	-0.142	-0.142	0.000	0.000	0.000	0.000
116	H	118	ILE	0	-0.101	-0.061	43.806	-0.234	-0.234	0.000	0.000	0.000	0.000
117	H	127	ALA	0	0.035	0.004	37.176	-0.052	-0.052	0.000	0.000	0.000	0.000
118	H	128	ASN	0	-0.012	-0.015	37.691	0.186	0.186	0.000	0.000	0.000	0.000
119	H	129	ASP	-1	-0.820	-0.923	40.187	7.102	7.102	0.000	0.000	0.000	0.000
120	H	130	ALA	0	-0.074	-0.031	36.839	-0.049	-0.049	0.000	0.000	0.000	0.000
121	H	131	TYR	0	0.024	0.010	35.238	0.126	0.126	0.000	0.000	0.000	0.000
122	H	132	GLN	0	-0.032	-0.017	37.558	-0.153	-0.153	0.000	0.000	0.000	0.000
123	H	133	LYS	1	0.924	0.959	40.593	-7.232	-7.232	0.000	0.000	0.000	0.000
124	H	134	ASP	-1	-0.846	-0.919	35.142	8.371	8.371	0.000	0.000	0.000	0.000
125	H	135	GLN	0	-0.005	0.001	38.374	0.050	0.050	0.000	0.000	0.000	0.000
126	H	136	LEU	0	-0.032	-0.013	39.706	-0.142	-0.142	0.000	0.000	0.000	0.000
127	H	137	TRP	0	-0.001	-0.004	39.132	-0.197	-0.197	0.000	0.000	0.000	0.000
128	H	138	ASP	-1	-0.823	-0.877	36.546	8.271	8.271	0.000	0.000	0.000	0.000
129	H	139	GLN	0	0.040	0.006	39.431	0.053	0.053	0.000	0.000	0.000	0.000
130	H	140	ALA	0	-0.012	0.007	42.856	-0.140	-0.140	0.000	0.000	0.000	0.000
131	H	141	ARG	1	0.797	0.875	36.652	-8.213	-8.213	0.000	0.000	0.000	0.000
132	H	142	ILE	0	-0.010	-0.007	39.566	-0.015	-0.015	0.000	0.000	0.000	0.000
133	H	143	ILE	0	0.025	0.009	42.831	-0.114	-0.114	0.000	0.000	0.000	0.000
134	H	144	PHE	0	-0.029	-0.013	44.102	-0.108	-0.108	0.000	0.000	0.000	0.000
135	H	145	MET	0	-0.052	-0.044	39.336	-0.011	-0.011	0.000	0.000	0.000	0.000
136	H	146	GLU	-1	-0.924	-0.943	44.697	6.651	6.651	0.000	0.000	0.000	0.000
137	H	147	GLU	-1	-0.828	-0.905	47.291	5.731	5.731	0.000	0.000	0.000	0.000
138	H	148	ARG	1	0.761	0.855	45.530	-6.837	-6.837	0.000	0.000	0.000	0.000
139	H	149	GLU	-1	-0.852	-0.906	46.678	6.586	6.586	0.000	0.000	0.000	0.000
140	H	150	ASN	0	-0.065	-0.027	50.038	-0.065	-0.065	0.000	0.000	0.000	0.000
141	H	151	TYR	0	-0.113	-0.057	52.675	-0.213	-0.213	0.000	0.000	0.000	0.000
142	H	152	SER	0	-0.008	0.002	53.108	0.099	0.099	0.000	0.000	0.000	0.000
143	H	153	TRP	0	-0.045	-0.019	50.845	-0.105	-0.105	0.000	0.000	0.000	0.000
144	H	154	PHE	0	-0.026	-0.011	48.761	0.010	0.010	0.000	0.000	0.000	0.000
145	H	171	ARG	1	0.947	0.960	57.782	-5.256	-5.256	0.000	0.000	0.000	0.000
146	H	172	GLN	0	0.025	0.007	63.649	0.070	0.070	0.000	0.000	0.000	0.000
147	H	173	LEU	0	0.052	0.027	66.317	-0.041	-0.041	0.000	0.000	0.000	0.000
148	H	174	GLU	-1	-0.919	-0.969	63.690	4.898	4.898	0.000	0.000	0.000	0.000
149	H	175	ILE	0	-0.003	0.000	64.619	-0.027	-0.027	0.000	0.000	0.000	0.000
150	H	176	ASP	-1	-0.876	-0.939	68.497	4.398	4.398	0.000	0.000	0.000	0.000
151	H	177	ARG	1	0.813	0.882	70.774	-4.362	-4.362	0.000	0.000	0.000	0.000
152	H	178	ALA	0	0.005	0.020	69.000	-0.033	-0.033	0.000	0.000	0.000	0.000
153	H	179	THR	0	-0.030	-0.036	71.141	-0.056	-0.056	0.000	0.000	0.000	0.000
154	H	180	GLU	-1	-0.848	-0.891	73.531	4.119	4.119	0.000	0.000	0.000	0.000
155	H	181	GLU	-1	-0.904	-0.952	72.803	4.314	4.314	0.000	0.000	0.000	0.000
156	H	182	GLN	0	-0.023	-0.006	72.259	-0.081	-0.081	0.000	0.000	0.000	0.000
157	H	183	ASN	0	-0.063	-0.040	75.418	-0.088	-0.088	0.000	0.000	0.000	0.000
158	H	184	ALA	0	0.081	0.042	78.750	-0.060	-0.060	0.000	0.000	0.000	0.000
159	H	185	ASN	0	-0.018	-0.015	75.818	-0.075	-0.075	0.000	0.000	0.000	0.000
160	H	186	GLN	0	-0.034	-0.006	79.122	0.011	0.011	0.000	0.000	0.000	0.000
161	H	187	MET	0	0.007	0.005	80.689	-0.044	-0.044	0.000	0.000	0.000	0.000
162	H	188	LEU	0	-0.010	-0.007	81.356	-0.064	-0.064	0.000	0.000	0.000	0.000
163	H	189	THR	0	-0.048	-0.045	81.189	-0.034	-0.034	0.000	0.000	0.000	0.000
164	H	190	ASP	-1	-0.874	-0.924	83.749	3.737	3.737	0.000	0.000	0.000	0.000
165	H	191	ILE	0	-0.004	0.005	86.847	-0.063	-0.063	0.000	0.000	0.000	0.000
166	H	192	LEU	0	0.004	-0.001	84.175	-0.055	-0.055	0.000	0.000	0.000	0.000
167	H	193	SER	0	-0.053	-0.028	88.586	-0.049	-0.049	0.000	0.000	0.000	0.000
168	H	194	PHE	0	-0.006	0.008	90.299	-0.061	-0.061	0.000	0.000	0.000	0.000
169	H	195	MET	0	0.012	0.006	89.461	-0.049	-0.049	0.000	0.000	0.000	0.000
170	H	196	LYS	1	0.921	0.980	91.311	-3.497	-3.497	0.000	0.000	0.000	0.000
171	H	197	SER	0	-0.104	-0.069	93.118	-0.026	-0.026	0.000	0.000	0.000	0.000
172	H	198	GLY	0	0.050	0.026	94.574	-0.040	-0.040	0.000	0.000	0.000	0.000
173	H	199	LYS	1	0.894	0.945	90.749	-3.540	-3.540	0.000	0.000	0.000	0.000
174	H	200	ARG	1	1.005	1.015	91.372	-3.242	-3.242	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:3:ASP)