FMO DATABASE

FMODB ID: 2N2ZR

Calculation Name: 2HQV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HQV

Chain ID: A

ChEMBL ID:

UniProt ID: Q7CX01

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1694108.603833
FMO2-HF: Nuclear repulsion	1626585.11042
FMO2-HF: Total energy	-67523.493413
FMO2-MP2: Total energy	-67719.277243

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(A:11:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
-0.549	0.733	-0.008	-0.652	-0.623	0.002

Interaction energy analysis for fragmet #1(A:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.007

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	A	13	PRO	0	-0.010	-0.014	3.762	-1.430	-0.148	-0.008	-0.652	-0.623	0.002
4	A	14	MET	0	0.033	0.037	5.214	0.726	0.726	0.000	0.000	0.000	0.000
5	A	15	SER	0	0.005	0.004	7.362	-0.013	-0.013	0.000	0.000	0.000	0.000
6	A	16	ILE	0	0.056	0.009	11.135	0.010	0.010	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.003	0.007	13.865	0.015	0.015	0.000	0.000	0.000	0.000
8	A	18	ALA	0	-0.009	-0.001	9.500	0.039	0.039	0.000	0.000	0.000	0.000
9	A	19	GLN	0	-0.046	-0.039	9.681	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.848	0.912	11.580	0.075	0.075	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.001	-0.014	13.499	0.000	0.000	0.000	0.000	0.000	0.000
12	A	22	ASP	-1	-0.814	-0.861	10.689	-0.076	-0.076	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.823	-0.914	12.876	-0.170	-0.170	0.000	0.000	0.000	0.000
14	A	24	ASP	-1	-0.798	-0.892	15.672	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	25	ARG	1	0.755	0.867	9.855	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	26	GLN	0	-0.018	-0.024	12.814	0.003	0.003	0.000	0.000	0.000	0.000
17	A	27	ALA	0	-0.012	-0.005	17.341	0.003	0.003	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.854	0.921	17.728	-0.081	-0.081	0.000	0.000	0.000	0.000
19	A	29	ALA	0	0.046	0.038	19.064	0.002	0.002	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.021	-0.025	20.052	0.000	0.000	0.000	0.000	0.000	0.000
21	A	31	ALA	0	-0.054	-0.016	23.079	0.000	0.000	0.000	0.000	0.000	0.000
22	A	32	ALA	0	0.026	0.008	24.029	0.001	0.001	0.000	0.000	0.000	0.000
23	A	33	LEU	0	-0.018	0.001	24.607	0.000	0.000	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.007	0.008	26.562	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.924	-0.951	29.918	0.031	0.031	0.000	0.000	0.000	0.000
26	A	36	LYS	1	0.809	0.895	27.965	0.001	0.001	0.000	0.000	0.000	0.000
27	A	37	PRO	0	-0.005	-0.005	30.233	0.002	0.002	0.000	0.000	0.000	0.000
28	A	38	ASP	-1	-0.795	-0.894	32.175	0.029	0.029	0.000	0.000	0.000	0.000
29	A	39	GLY	0	-0.008	-0.018	33.084	0.002	0.002	0.000	0.000	0.000	0.000
30	A	40	ILE	0	0.005	0.010	32.401	0.004	0.004	0.000	0.000	0.000	0.000
31	A	41	VAL	0	-0.031	-0.028	31.114	0.005	0.005	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.814	-0.887	28.376	0.075	0.075	0.000	0.000	0.000	0.000
33	A	43	ALA	0	0.000	-0.018	24.172	0.002	0.002	0.000	0.000	0.000	0.000
34	A	44	ILE	0	0.000	0.008	23.859	0.011	0.011	0.000	0.000	0.000	0.000
35	A	45	ALA	0	-0.016	-0.004	25.526	0.008	0.008	0.000	0.000	0.000	0.000
36	A	46	ALA	0	-0.008	0.005	24.682	0.000	0.000	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.907	0.951	22.094	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.014	0.003	23.070	0.007	0.007	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.925	-0.984	18.211	0.090	0.090	0.000	0.000	0.000	0.000
40	A	50	VAL	0	-0.053	-0.022	14.402	0.031	0.031	0.000	0.000	0.000	0.000
41	A	51	ALA	0	0.016	0.022	15.914	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	52	PRO	0	0.053	0.004	17.852	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.021	-0.005	15.983	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	54	GLU	-1	-0.848	-0.915	13.536	0.171	0.171	0.000	0.000	0.000	0.000
45	A	55	ILE	0	0.038	0.024	16.756	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.023	-0.026	20.225	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	57	ALA	0	-0.041	-0.013	16.965	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	58	ILE	0	-0.018	-0.007	17.809	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.054	-0.012	21.103	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	60	PRO	0	-0.013	-0.010	23.940	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	61	GLN	0	0.056	0.025	23.900	0.010	0.010	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.006	-0.004	24.931	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	63	ALA	0	-0.005	0.008	26.692	0.004	0.004	0.000	0.000	0.000	0.000
54	A	64	ALA	0	0.013	0.002	22.543	0.009	0.009	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.027	-0.002	23.065	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	66	SER	0	-0.015	-0.003	18.698	0.011	0.011	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.043	0.048	20.894	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	68	PRO	0	0.005	-0.001	18.757	0.013	0.013	0.000	0.000	0.000	0.000
59	A	69	ALA	0	0.069	0.023	18.869	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.830	-0.901	20.556	0.056	0.056	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.811	0.888	22.335	-0.054	-0.054	0.000	0.000	0.000	0.000
62	A	72	PHE	0	0.043	0.014	24.276	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.810	-0.902	26.014	0.075	0.075	0.000	0.000	0.000	0.000
64	A	74	ALA	0	-0.024	-0.005	28.898	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	75	ILE	0	0.021	0.007	25.688	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	76	TRP	0	0.001	-0.011	29.781	0.000	0.000	0.000	0.000	0.000	0.000
67	A	77	ASN	0	-0.023	-0.022	31.499	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.935	-0.964	33.046	0.025	0.025	0.000	0.000	0.000	0.000
69	A	79	MET	0	-0.049	-0.026	30.100	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.802	0.887	34.759	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	81	GLY	0	0.014	0.024	37.760	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	82	TRP	0	-0.028	-0.019	31.811	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	83	GLY	0	-0.007	0.022	38.992	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	84	GLU	-1	-0.833	-0.891	40.061	0.037	0.037	0.000	0.000	0.000	0.000
75	A	85	ILE	0	0.027	0.030	35.691	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.004	-0.014	36.480	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	87	MET	0	-0.001	0.022	30.932	0.002	0.002	0.000	0.000	0.000	0.000
78	A	88	ILE	0	-0.016	-0.007	31.773	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.017	0.004	29.301	0.006	0.006	0.000	0.000	0.000	0.000
80	A	90	GLN	0	-0.028	-0.024	28.528	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	91	THR	0	-0.028	-0.047	28.092	0.008	0.008	0.000	0.000	0.000	0.000
82	A	92	GLY	0	-0.026	-0.011	29.108	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	93	ASP	-1	-0.894	-0.914	30.014	0.105	0.105	0.000	0.000	0.000	0.000
84	A	94	ILE	0	-0.039	-0.019	32.792	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	95	VAL	0	0.006	0.002	32.586	0.006	0.006	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.024	-0.007	33.965	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	97	GLU	-1	-0.896	-0.957	34.851	0.055	0.055	0.000	0.000	0.000	0.000
88	A	98	VAL	0	-0.016	-0.017	37.056	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	99	PRO	0	-0.016	0.001	38.358	0.000	0.000	0.000	0.000	0.000	0.000
90	A	100	GLY	0	0.057	0.003	40.344	0.000	0.000	0.000	0.000	0.000	0.000
91	A	101	HIS	0	0.040	0.025	39.798	0.000	0.000	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.044	0.037	33.646	0.002	0.002	0.000	0.000	0.000	0.000
93	A	103	PRO	0	0.007	0.027	36.960	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.810	-0.905	36.942	0.044	0.044	0.000	0.000	0.000	0.000
95	A	105	GLY	0	0.004	-0.001	34.064	0.003	0.003	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.050	-0.016	34.278	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.840	-0.908	26.746	0.102	0.102	0.000	0.000	0.000	0.000
98	A	108	SER	0	0.000	-0.002	30.082	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	109	HIS	0	-0.042	-0.033	26.954	0.005	0.005	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.040	0.031	24.492	0.009	0.009	0.000	0.000	0.000	0.000
101	A	111	TRP	0	-0.023	-0.010	25.211	0.004	0.004	0.000	0.000	0.000	0.000
102	A	112	PHE	0	0.030	0.013	28.179	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	113	ASN	0	-0.043	-0.025	30.107	0.005	0.005	0.000	0.000	0.000	0.000
104	A	114	ILE	0	-0.011	0.005	32.882	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	115	HIS	0	0.028	0.002	35.801	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	116	GLY	0	0.005	-0.004	39.567	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.949	-0.959	42.577	0.037	0.037	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.015	-0.035	40.429	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	119	PRO	0	-0.029	-0.002	41.846	0.002	0.002	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.060	-0.017	35.925	0.004	0.004	0.000	0.000	0.000	0.000
111	A	121	GLY	0	0.043	0.014	37.304	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	122	GLY	0	-0.025	-0.014	35.111	0.002	0.002	0.000	0.000	0.000	0.000
113	A	123	HIS	0	-0.058	-0.043	31.760	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	124	ILE	0	0.037	0.023	26.634	0.005	0.005	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.814	0.896	21.333	-0.215	-0.215	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.818	0.887	23.534	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	127	ASP	-1	-0.824	-0.896	20.646	0.201	0.201	0.000	0.000	0.000	0.000
118	A	128	ASN	0	-0.010	0.002	19.001	0.035	0.035	0.000	0.000	0.000	0.000
119	A	129	CYS	0	-0.063	-0.028	18.433	0.015	0.015	0.000	0.000	0.000	0.000
120	A	130	ALA	0	-0.017	-0.011	14.666	0.010	0.010	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.037	-0.019	16.738	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	132	ILE	0	0.003	0.009	18.724	0.009	0.009	0.000	0.000	0.000	0.000
123	A	133	THR	0	-0.033	-0.019	20.543	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	134	PHE	0	0.040	0.013	23.097	0.004	0.004	0.000	0.000	0.000	0.000
125	A	135	VAL	0	-0.014	0.000	24.731	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	136	ASP	-1	-0.757	-0.854	27.214	0.017	0.017	0.000	0.000	0.000	0.000
127	A	137	ARG	1	0.911	0.957	27.841	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	138	GLY	0	-0.014	-0.005	31.432	0.001	0.001	0.000	0.000	0.000	0.000
129	A	139	PHE	0	0.020	0.001	30.011	0.003	0.003	0.000	0.000	0.000	0.000
130	A	140	HIS	0	-0.030	-0.022	34.650	0.001	0.001	0.000	0.000	0.000	0.000
131	A	141	GLY	0	0.025	0.016	37.007	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.893	0.945	38.135	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	143	ARG	1	0.746	0.833	34.014	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.004	0.002	33.388	0.001	0.001	0.000	0.000	0.000	0.000
135	A	145	CYS	0	-0.010	-0.001	32.225	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	146	SER	0	0.004	0.011	29.734	0.004	0.004	0.000	0.000	0.000	0.000
137	A	147	VAL	0	0.029	0.015	26.804	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	148	TRP	0	0.000	-0.013	23.626	0.008	0.008	0.000	0.000	0.000	0.000
139	A	149	PHE	0	0.064	0.021	23.270	0.000	0.000	0.000	0.000	0.000	0.000
140	A	150	MET	0	-0.015	0.017	18.529	0.008	0.008	0.000	0.000	0.000	0.000
141	A	151	ASN	0	0.088	0.024	17.974	0.022	0.022	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.009	-0.006	13.517	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	153	ALA	0	-0.043	-0.012	13.020	0.076	0.076	0.000	0.000	0.000	0.000
144	A	154	GLY	0	0.031	0.018	15.018	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.022	0.001	16.193	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	156	ALA	0	-0.014	-0.014	19.943	0.004	0.004	0.000	0.000	0.000	0.000
147	A	157	MET	0	-0.087	-0.034	21.830	0.008	0.008	0.000	0.000	0.000	0.000
148	A	158	PHE	0	0.013	0.001	24.206	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	159	LYS	1	0.856	0.934	26.429	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	160	ILE	0	0.030	0.020	28.901	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	161	PHE	0	-0.012	-0.017	30.718	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	162	VAL	0	-0.007	-0.003	33.870	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	163	ARG	1	0.775	0.873	36.551	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	164	ARG	1	0.826	0.892	37.750	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.769	-0.888	42.825	0.020	0.020	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.872	-0.926	46.629	0.022	0.022	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.039	-0.028	48.459	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	LYS	1	0.732	0.868	45.060	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.902	-0.932	43.374	0.015	0.015	0.000	0.000	0.000	0.000
160	A	170	LEU	0	-0.023	-0.024	37.414	0.002	0.002	0.000	0.000	0.000	0.000
161	A	171	LEU	0	0.035	0.013	41.422	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.057	0.038	41.657	0.001	0.001	0.000	0.000	0.000	0.000
163	A	173	GLY	0	-0.014	-0.012	42.070	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	174	GLN	0	-0.066	-0.054	38.131	0.002	0.002	0.000	0.000	0.000	0.000
165	A	175	LEU	0	0.027	-0.002	36.365	0.001	0.001	0.000	0.000	0.000	0.000
166	A	176	ALA	0	0.005	0.004	37.046	0.000	0.000	0.000	0.000	0.000	0.000
167	A	177	LYS	1	0.959	0.980	37.156	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	178	PHE	0	-0.029	-0.008	30.050	0.001	0.001	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.801	-0.882	32.621	0.009	0.009	0.000	0.000	0.000	0.000
170	A	180	GLU	-1	-0.923	-0.952	33.139	0.011	0.011	0.000	0.000	0.000	0.000
171	A	181	LEU	0	-0.010	-0.004	29.847	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	182	ARG	1	0.744	0.858	28.201	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	183	ASP	-1	-0.860	-0.950	28.421	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	184	GLY	0	-0.046	-0.007	29.611	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	185	PHE	0	-0.025	-0.021	24.682	0.001	0.001	0.000	0.000	0.000	0.000
176	A	186	ARG	1	0.833	0.926	24.856	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)