FMO DATABASE

FMODB ID: GN161

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	-1332054.220896
FMO2-HF: Nuclear repulsion	1261432.05503
FMO2-HF: Total energy	-70622.165866
FMO2-MP2: Total energy	-70830.251963

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.
56.917	62.603	1.623	-2.863	-4.444	0.008

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 : -0.881 / q_NPA : -0.944

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	-0.047	-0.023	2.803	-9.520	-6.071	0.521	-1.793	-2.177	0.004
4	H	6	THR	0	-0.009	-0.015	2.233	-8.650	-6.657	1.103	-1.031	-2.064	0.004
5	H	7	GLU	-1	-0.850	-0.914	4.636	31.608	31.852	-0.001	-0.039	-0.203	0.000
6	H	8	LYS	1	1.002	1.000	6.903	-31.188	-31.188	0.000	0.000	0.000	0.000
7	H	9	THR	0	-0.065	-0.035	7.286	-2.244	-2.244	0.000	0.000	0.000	0.000
8	H	10	VAL	0	0.027	0.019	8.542	-2.380	-2.380	0.000	0.000	0.000	0.000
9	H	11	GLU	-1	-0.917	-0.960	10.756	20.189	20.189	0.000	0.000	0.000	0.000
10	H	12	SER	0	-0.052	-0.030	12.088	-1.567	-1.567	0.000	0.000	0.000	0.000
11	H	13	LEU	0	0.017	-0.005	11.702	-1.449	-1.449	0.000	0.000	0.000	0.000
12	H	14	GLU	-1	-0.801	-0.860	14.887	14.098	14.098	0.000	0.000	0.000	0.000
13	H	15	ALA	0	-0.044	-0.015	16.793	-1.159	-1.159	0.000	0.000	0.000	0.000
14	H	16	ILE	0	0.027	0.012	16.163	-1.044	-1.044	0.000	0.000	0.000	0.000
15	H	17	ARG	1	0.810	0.874	18.785	-14.706	-14.706	0.000	0.000	0.000	0.000
16	H	18	HIS	0	0.005	0.004	20.577	-0.454	-0.454	0.000	0.000	0.000	0.000
17	H	19	ARG	1	0.905	0.955	21.575	-13.084	-13.084	0.000	0.000	0.000	0.000
18	H	20	ILE	0	0.028	0.015	21.260	-0.567	-0.567	0.000	0.000	0.000	0.000
19	H	21	ALA	0	-0.005	-0.004	24.715	-0.462	-0.462	0.000	0.000	0.000	0.000
20	H	22	GLN	0	-0.017	-0.012	26.537	-0.156	-0.156	0.000	0.000	0.000	0.000
21	H	23	ILE	0	0.022	0.016	27.643	-0.432	-0.432	0.000	0.000	0.000	0.000
22	H	24	VAL	0	0.046	0.037	28.355	-0.413	-0.413	0.000	0.000	0.000	0.000
23	H	25	GLN	0	-0.016	0.005	30.746	-0.264	-0.264	0.000	0.000	0.000	0.000
24	H	26	SER	0	-0.051	-0.041	32.681	-0.336	-0.336	0.000	0.000	0.000	0.000
25	H	27	LEU	0	0.014	-0.001	31.750	-0.299	-0.299	0.000	0.000	0.000	0.000
26	H	28	THR	0	-0.015	-0.022	34.265	-0.281	-0.281	0.000	0.000	0.000	0.000
27	H	29	HIS	0	-0.009	0.007	36.663	-0.199	-0.199	0.000	0.000	0.000	0.000
28	H	30	PHE	0	-0.001	-0.004	38.355	-0.252	-0.252	0.000	0.000	0.000	0.000
29	H	31	LEU	0	-0.001	-0.006	37.728	-0.209	-0.209	0.000	0.000	0.000	0.000
30	H	32	ALA	0	0.011	0.012	40.768	-0.186	-0.186	0.000	0.000	0.000	0.000
31	H	33	ILE	0	-0.021	-0.018	42.591	-0.208	-0.208	0.000	0.000	0.000	0.000
32	H	34	LEU	0	-0.037	-0.021	42.825	-0.180	-0.180	0.000	0.000	0.000	0.000
33	H	35	HIS	0	0.013	0.004	42.404	-0.227	-0.227	0.000	0.000	0.000	0.000
34	H	36	GLN	0	-0.094	-0.044	46.060	-0.199	-0.199	0.000	0.000	0.000	0.000
35	H	37	SER	0	-0.029	-0.019	49.460	-0.072	-0.072	0.000	0.000	0.000	0.000
36	H	38	GLU	-1	-0.942	-0.940	51.347	5.861	5.861	0.000	0.000	0.000	0.000
37	H	39	SER	0	-0.015	-0.026	52.226	-0.137	-0.137	0.000	0.000	0.000	0.000
38	H	40	LEU	0	-0.024	-0.001	48.855	0.119	0.119	0.000	0.000	0.000	0.000
39	H	41	SER	0	0.046	0.015	48.488	-0.062	-0.062	0.000	0.000	0.000	0.000
40	H	42	PRO	0	-0.004	-0.007	50.537	-0.002	-0.002	0.000	0.000	0.000	0.000
41	H	43	TRP	0	0.085	0.039	45.993	0.144	0.144	0.000	0.000	0.000	0.000
42	H	44	PRO	0	0.020	0.002	48.024	0.136	0.136	0.000	0.000	0.000	0.000
43	H	45	THR	0	0.016	0.008	45.906	0.131	0.131	0.000	0.000	0.000	0.000
44	H	46	ILE	0	0.018	0.027	44.680	0.200	0.200	0.000	0.000	0.000	0.000
45	H	47	HIS	0	0.020	0.025	43.352	0.136	0.136	0.000	0.000	0.000	0.000
46	H	48	LYS	1	0.973	0.986	41.743	-6.941	-6.941	0.000	0.000	0.000	0.000
47	H	49	ASN	0	-0.040	-0.037	40.096	0.312	0.312	0.000	0.000	0.000	0.000
48	H	50	PHE	0	0.057	0.022	38.640	0.216	0.216	0.000	0.000	0.000	0.000
49	H	51	ASN	0	-0.021	-0.013	38.032	0.248	0.248	0.000	0.000	0.000	0.000
50	H	52	ILE	0	-0.035	-0.013	35.411	0.187	0.187	0.000	0.000	0.000	0.000
51	H	53	LEU	0	0.021	0.006	34.125	0.267	0.267	0.000	0.000	0.000	0.000
52	H	54	LEU	0	0.007	0.018	33.245	0.293	0.293	0.000	0.000	0.000	0.000
53	H	55	SER	0	0.027	0.007	32.406	0.201	0.201	0.000	0.000	0.000	0.000
54	H	56	GLN	0	-0.043	-0.012	29.787	0.586	0.586	0.000	0.000	0.000	0.000
55	H	57	ILE	0	0.030	0.006	28.612	0.417	0.417	0.000	0.000	0.000	0.000
56	H	58	HIS	0	0.037	0.031	28.274	0.332	0.332	0.000	0.000	0.000	0.000
57	H	59	SER	0	-0.045	-0.033	26.762	0.318	0.318	0.000	0.000	0.000	0.000
58	H	60	LEU	0	-0.018	-0.009	23.829	0.492	0.492	0.000	0.000	0.000	0.000
59	H	61	SER	0	0.037	0.009	23.438	0.431	0.431	0.000	0.000	0.000	0.000
60	H	62	ASN	0	-0.027	-0.021	23.758	0.437	0.437	0.000	0.000	0.000	0.000
61	H	63	ASN	0	-0.035	-0.015	19.873	0.690	0.690	0.000	0.000	0.000	0.000
62	H	64	LEU	0	0.040	0.022	19.261	0.736	0.736	0.000	0.000	0.000	0.000
63	H	65	ALA	0	0.007	0.002	18.895	0.617	0.617	0.000	0.000	0.000	0.000
64	H	66	ALA	0	-0.045	-0.023	19.321	0.353	0.353	0.000	0.000	0.000	0.000
65	H	67	HIS	0	-0.022	-0.019	14.453	1.040	1.040	0.000	0.000	0.000	0.000
66	H	68	SER	0	-0.012	-0.001	14.870	0.650	0.650	0.000	0.000	0.000	0.000
67	H	69	HIS	0	0.016	0.003	11.184	0.266	0.266	0.000	0.000	0.000	0.000
68	H	70	THR	0	0.022	0.004	9.503	0.414	0.414	0.000	0.000	0.000	0.000
69	H	71	LEU	0	0.017	0.012	10.896	1.222	1.222	0.000	0.000	0.000	0.000
70	H	72	GLN	0	0.029	0.025	13.363	0.320	0.320	0.000	0.000	0.000	0.000
71	H	73	THR	0	-0.099	-0.030	9.491	0.145	0.145	0.000	0.000	0.000	0.000
72	H	74	THR	0	-0.059	-0.036	8.589	2.211	2.211	0.000	0.000	0.000	0.000
73	H	75	SER	0	-0.013	-0.024	10.906	-1.803	-1.803	0.000	0.000	0.000	0.000
74	H	76	ILE	0	-0.011	0.002	12.384	1.283	1.283	0.000	0.000	0.000	0.000
75	H	77	TYR	0	-0.001	0.002	10.696	-1.065	-1.065	0.000	0.000	0.000	0.000
76	H	78	PRO	0	-0.008	0.004	16.240	0.502	0.502	0.000	0.000	0.000	0.000
77	H	79	SER	0	0.015	-0.021	15.555	0.358	0.358	0.000	0.000	0.000	0.000
78	H	80	LEU	0	-0.014	-0.033	16.408	-0.936	-0.936	0.000	0.000	0.000	0.000
79	H	81	GLU	-1	-0.894	-0.910	17.167	16.702	16.702	0.000	0.000	0.000	0.000
80	H	82	PHE	0	-0.001	0.007	20.491	-0.705	-0.705	0.000	0.000	0.000	0.000
81	H	83	PRO	0	0.030	0.031	22.210	-0.114	-0.114	0.000	0.000	0.000	0.000
82	H	84	VAL	0	-0.006	-0.035	23.262	-0.499	-0.499	0.000	0.000	0.000	0.000
83	H	85	LYS	1	0.925	0.954	26.181	-11.558	-11.558	0.000	0.000	0.000	0.000
84	H	86	GLU	-1	-0.903	-0.935	29.389	9.742	9.742	0.000	0.000	0.000	0.000
85	H	87	GLN	0	-0.043	-0.040	27.999	-0.304	-0.304	0.000	0.000	0.000	0.000
86	H	88	GLU	-1	-0.891	-0.944	26.768	11.254	11.254	0.000	0.000	0.000	0.000
87	H	89	PRO	0	0.009	0.016	27.280	0.205	0.205	0.000	0.000	0.000	0.000
88	H	90	LEU	0	0.000	0.012	26.437	0.020	0.020	0.000	0.000	0.000	0.000
89	H	91	LEU	0	0.013	0.020	20.825	0.279	0.279	0.000	0.000	0.000	0.000
90	H	92	THR	0	0.019	-0.014	23.810	0.276	0.276	0.000	0.000	0.000	0.000
91	H	93	THR	0	-0.098	-0.052	25.795	-0.189	-0.189	0.000	0.000	0.000	0.000
92	H	94	LEU	0	-0.033	-0.025	22.385	0.017	0.017	0.000	0.000	0.000	0.000
93	H	95	LEU	0	-0.029	0.001	18.842	0.446	0.446	0.000	0.000	0.000	0.000
94	H	96	ARG	1	0.842	0.911	22.196	-9.861	-9.861	0.000	0.000	0.000	0.000
95	H	97	THR	0	-0.005	-0.005	22.369	0.053	0.053	0.000	0.000	0.000	0.000
96	H	98	LYS	1	0.780	0.882	24.177	-9.349	-9.349	0.000	0.000	0.000	0.000
97	H	99	ALA	0	0.098	0.057	28.012	-0.025	-0.025	0.000	0.000	0.000	0.000
98	H	100	LEU	0	0.022	0.011	30.146	-0.086	-0.086	0.000	0.000	0.000	0.000
99	H	101	PRO	0	0.029	0.009	33.606	0.008	0.008	0.000	0.000	0.000	0.000
100	H	102	GLU	-1	-0.888	-0.947	36.681	7.526	7.526	0.000	0.000	0.000	0.000
101	H	103	VAL	0	-0.053	-0.018	31.993	-0.070	-0.070	0.000	0.000	0.000	0.000
102	H	104	GLU	-1	-0.777	-0.873	32.267	9.097	9.097	0.000	0.000	0.000	0.000
103	H	105	GLU	-1	-0.902	-0.944	35.248	7.050	7.050	0.000	0.000	0.000	0.000
104	H	106	TRP	0	-0.015	0.001	33.876	-0.024	-0.024	0.000	0.000	0.000	0.000
105	H	107	GLU	-1	-0.922	-0.952	31.862	9.268	9.268	0.000	0.000	0.000	0.000
106	H	108	ALA	0	-0.021	-0.013	36.315	-0.095	-0.095	0.000	0.000	0.000	0.000
107	H	109	ASN	0	-0.067	-0.041	38.829	-0.199	-0.199	0.000	0.000	0.000	0.000
108	H	110	THR	0	0.009	-0.011	38.084	-0.046	-0.046	0.000	0.000	0.000	0.000
109	H	111	LEU	0	-0.029	-0.008	35.276	-0.049	-0.049	0.000	0.000	0.000	0.000
110	H	112	GLN	0	-0.023	-0.005	39.615	-0.265	-0.265	0.000	0.000	0.000	0.000
111	H	113	GLU	-1	-0.941	-0.982	43.183	6.783	6.783	0.000	0.000	0.000	0.000
112	H	114	TYR	0	-0.034	-0.003	40.116	-0.121	-0.121	0.000	0.000	0.000	0.000
113	H	115	GLU	-1	-0.873	-0.945	40.935	7.345	7.345	0.000	0.000	0.000	0.000
114	H	116	ALA	0	-0.070	-0.015	44.224	-0.160	-0.160	0.000	0.000	0.000	0.000
115	H	117	SER	0	-0.126	-0.066	45.257	-0.138	-0.138	0.000	0.000	0.000	0.000
116	H	118	ILE	0	-0.118	-0.065	43.344	-0.212	-0.212	0.000	0.000	0.000	0.000
117	H	127	ALA	0	0.047	0.008	36.013	-0.037	-0.037	0.000	0.000	0.000	0.000
118	H	128	ASN	0	-0.025	-0.019	37.357	0.218	0.218	0.000	0.000	0.000	0.000
119	H	129	ASP	-1	-0.819	-0.907	39.479	7.122	7.122	0.000	0.000	0.000	0.000
120	H	130	ALA	0	-0.063	-0.014	36.395	-0.113	-0.113	0.000	0.000	0.000	0.000
121	H	131	TYR	0	0.061	0.013	34.573	0.005	0.005	0.000	0.000	0.000	0.000
122	H	132	GLN	0	-0.042	-0.033	37.030	-0.168	-0.168	0.000	0.000	0.000	0.000
123	H	133	LYS	1	0.905	0.956	40.314	-7.347	-7.347	0.000	0.000	0.000	0.000
124	H	134	ASP	-1	-0.853	-0.928	35.567	8.245	8.245	0.000	0.000	0.000	0.000
125	H	135	GLN	0	0.018	0.017	37.919	0.105	0.105	0.000	0.000	0.000	0.000
126	H	136	LEU	0	-0.017	-0.010	39.118	-0.118	-0.118	0.000	0.000	0.000	0.000
127	H	137	TRP	0	-0.016	-0.006	38.568	-0.201	-0.201	0.000	0.000	0.000	0.000
128	H	138	ASP	-1	-0.843	-0.883	36.094	8.238	8.238	0.000	0.000	0.000	0.000
129	H	139	GLN	0	0.025	-0.004	38.952	0.012	0.012	0.000	0.000	0.000	0.000
130	H	140	ALA	0	-0.006	0.008	42.419	-0.137	-0.137	0.000	0.000	0.000	0.000
131	H	141	ARG	1	0.795	0.869	36.225	-8.188	-8.188	0.000	0.000	0.000	0.000
132	H	142	ILE	0	-0.016	-0.006	39.453	-0.042	-0.042	0.000	0.000	0.000	0.000
133	H	143	ILE	0	0.047	0.019	42.631	-0.099	-0.099	0.000	0.000	0.000	0.000
134	H	144	PHE	0	-0.037	-0.013	43.821	-0.116	-0.116	0.000	0.000	0.000	0.000
135	H	145	MET	0	-0.063	-0.047	39.164	0.013	0.013	0.000	0.000	0.000	0.000
136	H	146	GLU	-1	-0.938	-0.966	44.480	6.634	6.634	0.000	0.000	0.000	0.000
137	H	147	GLU	-1	-0.824	-0.885	47.136	5.723	5.723	0.000	0.000	0.000	0.000
138	H	148	ARG	1	0.764	0.855	45.452	-6.793	-6.793	0.000	0.000	0.000	0.000
139	H	149	GLU	-1	-0.825	-0.886	46.289	6.596	6.596	0.000	0.000	0.000	0.000
140	H	150	ASN	0	-0.073	-0.035	49.795	-0.081	-0.081	0.000	0.000	0.000	0.000
141	H	151	TYR	0	-0.108	-0.066	52.562	-0.217	-0.217	0.000	0.000	0.000	0.000
142	H	152	SER	0	-0.020	-0.004	53.091	0.091	0.091	0.000	0.000	0.000	0.000
143	H	153	TRP	0	-0.039	-0.020	50.790	-0.070	-0.070	0.000	0.000	0.000	0.000
144	H	154	PHE	0	-0.034	-0.015	48.688	-0.036	-0.036	0.000	0.000	0.000	0.000
145	H	171	ARG	1	0.884	0.907	58.902	-5.185	-5.185	0.000	0.000	0.000	0.000
146	H	172	GLN	0	0.040	0.019	64.103	0.047	0.047	0.000	0.000	0.000	0.000
147	H	173	LEU	0	0.053	0.030	66.657	-0.028	-0.028	0.000	0.000	0.000	0.000
148	H	174	GLU	-1	-0.858	-0.914	63.612	4.931	4.931	0.000	0.000	0.000	0.000
149	H	175	ILE	0	-0.012	-0.003	64.625	-0.024	-0.024	0.000	0.000	0.000	0.000
150	H	176	ASP	-1	-0.867	-0.935	68.468	4.412	4.412	0.000	0.000	0.000	0.000
151	H	177	ARG	1	0.788	0.852	70.776	-4.358	-4.358	0.000	0.000	0.000	0.000
152	H	178	ALA	0	0.029	0.024	69.118	-0.042	-0.042	0.000	0.000	0.000	0.000
153	H	179	THR	0	-0.077	-0.049	71.264	-0.055	-0.055	0.000	0.000	0.000	0.000
154	H	180	GLU	-1	-0.858	-0.893	73.834	4.093	4.093	0.000	0.000	0.000	0.000
155	H	181	GLU	-1	-0.841	-0.915	72.921	4.318	4.318	0.000	0.000	0.000	0.000
156	H	182	GLN	0	0.008	0.015	72.802	-0.070	-0.070	0.000	0.000	0.000	0.000
157	H	183	ASN	0	-0.075	-0.048	75.429	-0.094	-0.094	0.000	0.000	0.000	0.000
158	H	184	ALA	0	0.042	0.028	78.745	-0.060	-0.060	0.000	0.000	0.000	0.000
159	H	185	ASN	0	-0.034	-0.031	76.376	-0.063	-0.063	0.000	0.000	0.000	0.000
160	H	186	GLN	0	-0.043	-0.013	79.207	0.017	0.017	0.000	0.000	0.000	0.000
161	H	187	MET	0	0.027	0.009	80.804	-0.047	-0.047	0.000	0.000	0.000	0.000
162	H	188	LEU	0	-0.020	-0.013	81.555	-0.065	-0.065	0.000	0.000	0.000	0.000
163	H	189	THR	0	-0.029	-0.033	81.137	-0.035	-0.035	0.000	0.000	0.000	0.000
164	H	190	ASP	-1	-0.857	-0.910	83.772	3.749	3.749	0.000	0.000	0.000	0.000
165	H	191	ILE	0	-0.012	0.003	86.647	-0.064	-0.064	0.000	0.000	0.000	0.000
166	H	192	LEU	0	0.002	-0.001	84.371	-0.059	-0.059	0.000	0.000	0.000	0.000
167	H	193	SER	0	-0.057	-0.036	88.651	-0.045	-0.045	0.000	0.000	0.000	0.000
168	H	194	PHE	0	0.006	0.017	90.363	-0.061	-0.061	0.000	0.000	0.000	0.000
169	H	195	MET	0	-0.017	-0.016	89.495	-0.051	-0.051	0.000	0.000	0.000	0.000
170	H	196	LYS	1	0.941	0.983	91.105	-3.489	-3.489	0.000	0.000	0.000	0.000
171	H	197	SER	0	-0.107	-0.072	93.204	-0.013	-0.013	0.000	0.000	0.000	0.000
172	H	198	GLY	0	0.033	0.023	95.496	-0.020	-0.020	0.000	0.000	0.000	0.000
173	H	199	LYS	1	0.928	0.967	91.016	-3.528	-3.528	0.000	0.000	0.000	0.000
174	H	200	ARG	1	0.984	1.004	91.313	-3.268	-3.268	0.000	0.000	0.000	0.000

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