FMO DATABASE

FMODB ID: MN3KZ

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	OptH
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	-1694836.775563
FMO2-HF: Nuclear repulsion	1627314.914609
FMO2-HF: Total energy	-67521.860954
FMO2-MP2: Total energy	-67717.877787

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.
0.189	1.708	0.001	-0.8	-0.72	0.001

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 : 0.002 / q_NPA : -0.011

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	0.016	0.005	3.562	-0.190	1.329	0.001	-0.800	-0.720	0.001
4	A	14	MET	0	0.041	0.038	5.449	-0.219	-0.219	0.000	0.000	0.000	0.000
5	A	15	SER	0	0.001	0.000	7.526	0.028	0.028	0.000	0.000	0.000	0.000
6	A	16	ILE	0	0.061	0.009	11.206	0.047	0.047	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.014	0.004	14.092	0.025	0.025	0.000	0.000	0.000	0.000
8	A	18	ALA	0	0.004	0.013	9.777	0.008	0.008	0.000	0.000	0.000	0.000
9	A	19	GLN	0	-0.007	0.000	9.973	0.113	0.113	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.869	0.939	11.729	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.020	-0.022	13.525	0.022	0.022	0.000	0.000	0.000	0.000
12	A	22	ASP	-1	-0.815	-0.901	11.087	0.259	0.259	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.848	-0.929	13.213	0.210	0.210	0.000	0.000	0.000	0.000
14	A	24	ASP	-1	-0.840	-0.921	15.867	0.038	0.038	0.000	0.000	0.000	0.000
15	A	25	ARG	1	0.668	0.820	10.661	-0.157	-0.157	0.000	0.000	0.000	0.000
16	A	26	GLN	0	0.025	0.017	13.168	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	27	ALA	0	-0.011	0.004	17.689	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.941	0.954	17.759	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	29	ALA	0	0.052	0.040	19.266	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.028	-0.028	20.282	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	31	ALA	0	-0.050	-0.023	23.402	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	32	ALA	0	0.040	0.016	24.688	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	33	LEU	0	-0.030	-0.007	24.851	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.015	0.017	27.078	0.000	0.000	0.000	0.000	0.000	0.000
25	A	35	GLU	-1	-0.953	-0.952	30.272	0.022	0.022	0.000	0.000	0.000	0.000
26	A	36	LYS	1	0.776	0.871	28.018	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	37	PRO	0	-0.057	-0.034	30.528	0.002	0.002	0.000	0.000	0.000	0.000
28	A	38	ASP	-1	-0.761	-0.925	31.714	0.026	0.026	0.000	0.000	0.000	0.000
29	A	39	GLY	0	-0.014	-0.034	33.282	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	40	ILE	0	0.016	0.003	32.445	0.000	0.000	0.000	0.000	0.000	0.000
31	A	41	VAL	0	-0.018	-0.017	31.523	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.895	-0.904	28.728	0.014	0.014	0.000	0.000	0.000	0.000
33	A	43	ALA	0	0.017	-0.024	24.566	0.000	0.000	0.000	0.000	0.000	0.000
34	A	44	ILE	0	0.038	0.006	24.658	0.001	0.001	0.000	0.000	0.000	0.000
35	A	45	ALA	0	0.002	-0.016	25.447	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	46	ALA	0	-0.015	0.025	24.877	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	47	LYS	1	0.913	0.968	22.570	0.002	0.002	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.056	-0.023	23.208	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.940	-0.977	18.676	0.030	0.030	0.000	0.000	0.000	0.000
40	A	50	VAL	0	-0.073	-0.032	14.492	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	51	ALA	0	-0.004	0.012	15.921	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	52	PRO	0	0.039	0.013	17.837	0.016	0.016	0.000	0.000	0.000	0.000
43	A	53	ALA	0	0.007	-0.006	16.182	0.008	0.008	0.000	0.000	0.000	0.000
44	A	54	GLU	-1	-0.791	-0.913	14.432	0.080	0.080	0.000	0.000	0.000	0.000
45	A	55	ILE	0	0.039	0.028	17.094	0.013	0.013	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.036	-0.029	20.321	0.003	0.003	0.000	0.000	0.000	0.000
47	A	57	ALA	0	-0.051	-0.015	17.093	0.002	0.002	0.000	0.000	0.000	0.000
48	A	58	ILE	0	0.005	0.003	17.855	0.014	0.014	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.072	-0.021	21.177	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	60	PRO	0	-0.009	-0.003	24.089	0.008	0.008	0.000	0.000	0.000	0.000
51	A	61	GLN	0	0.071	0.028	24.445	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	62	GLY	0	-0.068	-0.043	25.321	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	63	ALA	0	-0.007	0.009	26.602	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	64	ALA	0	0.028	0.015	22.574	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.023	0.009	22.793	0.012	0.012	0.000	0.000	0.000	0.000
56	A	66	SER	0	0.012	0.011	19.581	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.007	0.026	21.612	0.007	0.007	0.000	0.000	0.000	0.000
58	A	68	PRO	0	0.005	-0.002	19.159	0.000	0.000	0.000	0.000	0.000	0.000
59	A	69	ALA	0	0.087	0.034	18.846	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.885	-0.928	20.574	0.058	0.058	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.860	0.912	22.488	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	72	PHE	0	0.014	-0.002	24.370	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.821	-0.904	26.101	0.016	0.016	0.000	0.000	0.000	0.000
64	A	74	ALA	0	-0.041	-0.015	28.825	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	75	ILE	0	0.030	0.012	25.902	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	76	TRP	0	0.011	-0.001	29.978	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	77	ASN	0	-0.031	-0.030	31.688	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.931	-0.957	32.983	0.032	0.032	0.000	0.000	0.000	0.000
69	A	79	MET	0	-0.031	-0.023	30.404	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.874	0.956	34.971	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.014	0.014	37.661	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	82	TRP	0	-0.056	-0.047	32.431	0.000	0.000	0.000	0.000	0.000	0.000
73	A	83	GLY	0	0.003	0.026	39.469	0.000	0.000	0.000	0.000	0.000	0.000
74	A	84	GLU	-1	-0.861	-0.929	40.494	0.011	0.011	0.000	0.000	0.000	0.000
75	A	85	ILE	0	0.011	0.011	35.905	0.001	0.001	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.013	-0.011	36.508	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	87	MET	0	-0.015	0.007	31.240	0.002	0.002	0.000	0.000	0.000	0.000
78	A	88	ILE	0	-0.002	0.001	31.835	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.019	0.009	29.579	0.001	0.001	0.000	0.000	0.000	0.000
80	A	90	GLN	0	-0.037	-0.016	28.918	0.002	0.002	0.000	0.000	0.000	0.000
81	A	91	THR	0	-0.038	-0.008	28.239	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	92	GLY	0	-0.026	-0.026	29.136	0.002	0.002	0.000	0.000	0.000	0.000
83	A	93	ASP	-1	-0.893	-0.939	30.244	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	94	ILE	0	-0.057	-0.034	32.872	0.001	0.001	0.000	0.000	0.000	0.000
85	A	95	VAL	0	0.035	0.020	32.685	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.032	-0.012	34.152	0.000	0.000	0.000	0.000	0.000	0.000
87	A	97	GLU	-1	-0.922	-0.976	35.076	0.010	0.010	0.000	0.000	0.000	0.000
88	A	98	VAL	0	-0.016	-0.013	37.173	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	99	PRO	0	-0.047	-0.005	38.397	0.001	0.001	0.000	0.000	0.000	0.000
90	A	100	GLY	0	0.073	0.005	40.416	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	101	HIS	0	0.036	0.025	39.768	0.002	0.002	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.024	0.019	33.666	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	103	PRO	0	0.014	0.020	36.870	0.001	0.001	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.923	-0.972	36.767	0.011	0.011	0.000	0.000	0.000	0.000
95	A	105	GLY	0	0.022	0.002	34.127	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.061	-0.013	34.544	0.000	0.000	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.833	-0.926	26.684	0.005	0.005	0.000	0.000	0.000	0.000
98	A	108	SER	0	-0.026	-0.009	30.192	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	109	HIS	0	-0.064	-0.046	27.012	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.075	0.046	24.503	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	111	TRP	0	-0.036	-0.012	25.230	0.001	0.001	0.000	0.000	0.000	0.000
102	A	112	PHE	0	0.029	0.010	28.030	0.001	0.001	0.000	0.000	0.000	0.000
103	A	113	ASN	0	0.022	0.008	30.127	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	114	ILE	0	-0.008	0.009	33.249	0.002	0.002	0.000	0.000	0.000	0.000
105	A	115	HIS	0	0.038	0.002	35.700	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	116	GLY	0	0.011	-0.001	39.459	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.962	-0.962	42.325	0.005	0.005	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.010	-0.030	40.459	0.001	0.001	0.000	0.000	0.000	0.000
109	A	119	PRO	0	-0.022	0.002	41.859	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.048	-0.012	36.023	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	121	GLY	0	0.046	0.015	37.538	0.001	0.001	0.000	0.000	0.000	0.000
112	A	122	GLY	0	-0.037	-0.014	35.132	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	123	HIS	0	-0.075	-0.066	31.404	0.000	0.000	0.000	0.000	0.000	0.000
114	A	124	ILE	0	0.035	0.028	26.810	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.912	0.979	21.754	0.038	0.038	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.847	0.889	23.534	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	127	ASP	-1	-0.913	-0.954	20.893	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	128	ASN	0	-0.001	-0.002	19.075	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	129	CYS	0	-0.111	-0.044	18.853	0.002	0.002	0.000	0.000	0.000	0.000
120	A	130	ALA	0	-0.009	-0.006	15.044	0.000	0.000	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.026	-0.021	16.812	0.017	0.017	0.000	0.000	0.000	0.000
122	A	132	ILE	0	0.023	0.028	19.024	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	133	THR	0	-0.025	-0.025	20.685	0.006	0.006	0.000	0.000	0.000	0.000
124	A	134	PHE	0	-0.003	-0.005	23.259	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	135	VAL	0	-0.015	-0.013	25.100	0.006	0.006	0.000	0.000	0.000	0.000
126	A	136	ASP	-1	-0.833	-0.884	27.580	0.042	0.042	0.000	0.000	0.000	0.000
127	A	137	ARG	1	0.932	0.960	27.919	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	138	GLY	0	-0.001	0.002	31.480	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	139	PHE	0	0.004	-0.025	30.402	0.001	0.001	0.000	0.000	0.000	0.000
130	A	140	HIS	0	0.003	0.051	34.665	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	141	GLY	0	-0.004	0.009	37.223	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.899	0.942	38.608	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	143	ARG	1	0.772	0.857	34.418	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.044	-0.002	32.978	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	145	CYS	0	0.041	0.024	32.283	0.003	0.003	0.000	0.000	0.000	0.000
136	A	146	SER	0	0.013	0.013	29.875	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	147	VAL	0	0.020	0.004	27.267	0.005	0.005	0.000	0.000	0.000	0.000
138	A	148	TRP	0	0.006	-0.025	23.330	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	149	PHE	0	0.065	0.043	23.515	0.007	0.007	0.000	0.000	0.000	0.000
140	A	150	MET	0	0.006	0.016	18.744	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	151	ASN	0	0.083	0.040	18.139	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.035	-0.007	13.556	0.008	0.008	0.000	0.000	0.000	0.000
143	A	153	ALA	0	-0.053	-0.022	13.418	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	154	GLY	0	0.045	0.029	15.365	0.004	0.004	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.020	0.005	16.453	0.007	0.007	0.000	0.000	0.000	0.000
146	A	156	ALA	0	-0.018	-0.024	20.074	0.003	0.003	0.000	0.000	0.000	0.000
147	A	157	MET	0	-0.097	-0.042	22.053	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	158	PHE	0	0.017	0.002	24.446	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	159	LYS	1	0.847	0.947	26.328	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	160	ILE	0	0.027	0.027	29.155	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	161	PHE	0	-0.014	-0.021	31.097	0.004	0.004	0.000	0.000	0.000	0.000
152	A	162	VAL	0	0.008	0.009	34.169	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	163	ARG	1	0.813	0.923	36.780	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	164	ARG	1	0.847	0.911	37.905	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.802	-0.913	42.785	0.017	0.017	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.890	-0.940	46.513	0.012	0.012	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.012	-0.001	49.121	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	168	LYS	1	0.809	0.898	45.336	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.949	-0.964	43.689	0.023	0.023	0.000	0.000	0.000	0.000
160	A	170	LEU	0	-0.059	-0.033	37.670	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	171	LEU	0	0.056	0.021	41.516	0.000	0.000	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.053	0.026	41.802	0.001	0.001	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.006	-0.001	42.296	0.001	0.001	0.000	0.000	0.000	0.000
164	A	174	GLN	0	-0.018	-0.025	38.243	0.002	0.002	0.000	0.000	0.000	0.000
165	A	175	LEU	0	0.010	-0.001	36.799	0.002	0.002	0.000	0.000	0.000	0.000
166	A	176	ALA	0	0.034	0.018	37.356	0.003	0.003	0.000	0.000	0.000	0.000
167	A	177	LYS	1	0.967	0.992	37.425	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	178	PHE	0	-0.023	-0.006	30.367	0.002	0.002	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.876	-0.954	32.933	0.043	0.043	0.000	0.000	0.000	0.000
170	A	180	GLU	-1	-0.904	-0.939	33.357	0.040	0.040	0.000	0.000	0.000	0.000
171	A	181	LEU	0	0.005	0.001	30.112	0.003	0.003	0.000	0.000	0.000	0.000
172	A	182	ARG	1	0.854	0.939	28.127	-0.052	-0.052	0.000	0.000	0.000	0.000
173	A	183	ASP	-1	-0.951	-0.990	28.668	0.062	0.062	0.000	0.000	0.000	0.000
174	A	184	GLY	0	-0.031	0.000	29.802	0.005	0.005	0.000	0.000	0.000	0.000
175	A	185	PHE	0	-0.024	-0.022	24.778	0.003	0.003	0.000	0.000	0.000	0.000
176	A	186	ARG	1	0.899	0.964	24.730	-0.065	-0.065	0.000	0.000	0.000	0.000

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