FMO DATABASE

FMODB ID: VKGN1

Calculation Name: 3Q4H-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q4H

Chain ID: A

ChEMBL ID:

UniProt ID: A0QQ43

Base Structure: X-ray

Registration Date: 2025-07-09

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	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-450062.191832
FMO2-HF: Nuclear repulsion	417396.639879
FMO2-HF: Total energy	-32665.551953
FMO2-MP2: Total energy	-32759.446298

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:5:ASP)

Summations of interaction energy for fragment #1(A:5: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.
-6.938	-2.975	0.16	-2	-2.122	0.012

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.187 / q_NPA : 0.070

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].
4	A	6	ALA	0	-0.075	0.117	4.750	-0.038	0.115	-0.001	-0.065	-0.087	0.000
5	A	7	HIS	0	0.035	-0.097	2.911	-2.261	-0.579	0.046	-0.821	-0.906	0.004
6	A	7	HIS	0	-0.065	0.097	3.356	-1.355	-0.452	0.069	-0.535	-0.438	0.004
7	A	8	ILE	0	0.016	-0.104	3.857	-1.894	-1.424	0.002	-0.185	-0.287	0.001
8	A	8	ILE	0	-0.047	0.131	3.558	-0.861	-0.106	0.044	-0.394	-0.404	0.003
9	A	9	PRO	0	0.072	-0.110	4.973	-0.866	-0.866	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.067	0.008	7.539	-0.249	-0.249	0.000	0.000	0.000	0.000
11	A	10	GLN	0	-0.099	0.066	6.812	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.092	-0.070	8.376	-0.516	-0.516	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.112	0.105	8.516	0.183	0.183	0.000	0.000	0.000	0.000
14	A	12	ILE	0	0.158	-0.073	9.804	-0.256	-0.256	0.000	0.000	0.000	0.000
15	A	12	ILE	0	-0.101	0.102	8.679	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	13	ALA	0	0.134	-0.093	11.626	-0.152	-0.152	0.000	0.000	0.000	0.000
17	A	13	ALA	0	-0.085	0.111	12.614	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	14	SER	0	-0.011	-0.113	13.043	-0.183	-0.183	0.000	0.000	0.000	0.000
19	A	14	SER	0	-0.071	0.055	12.695	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	15	GLU	0	0.048	-0.122	14.174	-0.144	-0.144	0.000	0.000	0.000	0.000
21	A	15	GLU	-1	-0.959	-0.819	12.990	1.331	1.331	0.000	0.000	0.000	0.000
22	A	16	ALA	0	0.159	-0.081	15.723	-0.081	-0.081	0.000	0.000	0.000	0.000
23	A	16	ALA	0	-0.061	0.129	16.336	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	17	ASN	0	0.046	-0.097	17.485	-0.074	-0.074	0.000	0.000	0.000	0.000
25	A	17	ASN	0	-0.196	0.021	17.077	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	18	PHE	0	0.039	-0.118	18.793	-0.076	-0.076	0.000	0.000	0.000	0.000
27	A	18	PHE	0	-0.067	0.113	19.294	0.001	0.001	0.000	0.000	0.000	0.000
28	A	19	GLY	0	0.048	-0.099	20.075	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	20	ALA	0	0.114	0.004	21.758	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	20	ALA	0	-0.083	0.112	22.466	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	21	LYS	0	0.043	-0.105	23.523	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	21	LYS	1	0.879	1.066	22.086	-0.300	-0.300	0.000	0.000	0.000	0.000
33	A	22	ALA	0	0.107	-0.106	24.593	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	22	ALA	0	-0.076	0.116	24.712	0.006	0.006	0.000	0.000	0.000	0.000
35	A	23	ALA	0	0.085	-0.111	26.191	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	23	ALA	0	-0.060	0.122	26.677	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	24	LEU	0	0.045	-0.128	27.885	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	24	LEU	0	-0.076	0.114	27.115	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	25	MET	0	0.149	-0.071	29.288	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	25	MET	0	-0.104	0.112	29.698	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	26	ARG	0	0.072	-0.114	30.872	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	26	ARG	1	0.717	0.978	27.622	-0.261	-0.261	0.000	0.000	0.000	0.000
43	A	27	SER	0	0.076	-0.043	32.316	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	27	SER	0	-0.049	0.059	32.684	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	28	THR	0	0.000	-0.094	33.753	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	28	THR	0	-0.067	0.048	33.227	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	29	ILE	0	0.081	-0.071	35.296	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	29	ILE	0	-0.100	0.086	34.124	0.002	0.002	0.000	0.000	0.000	0.000
49	A	30	ALA	0	0.137	-0.088	36.821	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	30	ALA	0	-0.086	0.099	37.288	0.000	0.000	0.000	0.000	0.000	0.000
51	A	31	GLN	0	0.082	-0.102	38.283	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	31	GLN	0	-0.108	0.082	35.847	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	32	ALA	0	0.104	-0.096	39.708	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	32	ALA	0	-0.099	0.098	40.150	0.001	0.001	0.000	0.000	0.000	0.000
55	A	33	GLU	0	0.097	-0.091	41.236	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	33	GLU	-1	-0.927	-0.807	41.837	0.107	0.107	0.000	0.000	0.000	0.000
57	A	34	GLN	0	0.062	-0.102	42.829	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	34	GLN	0	-0.085	0.091	41.764	0.002	0.002	0.000	0.000	0.000	0.000
59	A	35	ALA	0	0.116	-0.068	44.259	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	35	ALA	0	-0.069	0.107	44.642	0.000	0.000	0.000	0.000	0.000	0.000
61	A	36	ALA	0	0.075	-0.079	45.665	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	36	ALA	0	-0.065	0.106	45.999	0.001	0.001	0.000	0.000	0.000	0.000
63	A	37	MET	0	0.031	-0.131	47.215	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	37	MET	0	-0.095	0.090	46.781	0.001	0.001	0.000	0.000	0.000	0.000
65	A	38	SER	0	-0.007	-0.099	48.853	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	38	SER	0	-0.077	0.057	48.242	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	39	SER	0	-0.011	-0.099	50.540	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	39	SER	0	-0.068	0.052	49.501	0.001	0.001	0.000	0.000	0.000	0.000
69	A	40	GLN	0	0.159	-0.095	51.978	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	40	GLN	0	-0.105	0.081	52.360	0.003	0.003	0.000	0.000	0.000	0.000
71	A	41	ALA	0	0.081	-0.116	53.705	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	41	ALA	0	-0.070	0.110	55.726	0.000	0.000	0.000	0.000	0.000	0.000
73	A	42	PHE	0	-0.002	-0.108	56.585	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	42	PHE	0	-0.120	0.079	54.412	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	43	HIS	0	0.072	-0.074	57.887	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	43	HIS	0	-0.108	0.091	53.999	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	44	MET	0	0.142	-0.105	59.156	0.000	0.000	0.000	0.000	0.000	0.000
78	A	44	MET	0	-0.069	0.109	63.163	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	45	GLY	0	-0.045	-0.125	61.634	0.000	0.000	0.000	0.000	0.000	0.000
80	A	46	GLU	0	0.162	0.007	60.640	0.003	0.003	0.000	0.000	0.000	0.000
81	A	46	GLU	-1	-1.019	-0.838	60.978	0.057	0.057	0.000	0.000	0.000	0.000
82	A	47	ALA	0	0.101	-0.107	58.557	0.003	0.003	0.000	0.000	0.000	0.000
83	A	47	ALA	0	-0.062	0.117	58.813	0.000	0.000	0.000	0.000	0.000	0.000
84	A	48	SER	0	0.078	-0.075	56.858	0.003	0.003	0.000	0.000	0.000	0.000
85	A	48	SER	0	-0.062	0.066	57.629	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	49	ALA	0	0.097	-0.083	55.901	0.003	0.003	0.000	0.000	0.000	0.000
87	A	49	ALA	0	-0.090	0.095	58.159	0.000	0.000	0.000	0.000	0.000	0.000
88	A	50	ALA	0	0.082	-0.116	54.973	0.004	0.004	0.000	0.000	0.000	0.000
89	A	50	ALA	0	-0.092	0.113	55.176	0.000	0.000	0.000	0.000	0.000	0.000
90	A	51	PHE	0	0.072	-0.103	52.357	0.005	0.005	0.000	0.000	0.000	0.000
91	A	51	PHE	0	-0.083	0.110	50.293	0.000	0.000	0.000	0.000	0.000	0.000
92	A	52	GLN	0	0.089	-0.090	51.145	0.005	0.005	0.000	0.000	0.000	0.000
93	A	52	GLN	0	-0.066	0.108	53.692	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	53	ALA	0	0.098	-0.088	50.977	0.004	0.004	0.000	0.000	0.000	0.000
95	A	53	ALA	0	-0.085	0.099	52.248	0.000	0.000	0.000	0.000	0.000	0.000
96	A	54	ALA	0	0.060	-0.129	48.621	0.006	0.006	0.000	0.000	0.000	0.000
97	A	54	ALA	0	-0.082	0.117	48.604	0.000	0.000	0.000	0.000	0.000	0.000
98	A	55	HIS	0	0.065	-0.092	46.889	0.007	0.007	0.000	0.000	0.000	0.000
99	A	55	HIS	0	-0.139	0.044	46.289	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	56	ALA	0	0.155	-0.079	46.058	0.006	0.006	0.000	0.000	0.000	0.000
101	A	56	ALA	0	-0.090	0.097	48.730	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	57	ARG	0	0.080	-0.102	45.553	0.006	0.006	0.000	0.000	0.000	0.000
103	A	57	ARG	1	0.746	1.009	43.135	-0.129	-0.129	0.000	0.000	0.000	0.000
104	A	58	PHE	0	0.078	-0.108	42.656	0.009	0.009	0.000	0.000	0.000	0.000
105	A	58	PHE	0	-0.080	0.106	39.915	0.000	0.000	0.000	0.000	0.000	0.000
106	A	59	VAL	0	0.098	-0.088	41.296	0.011	0.011	0.000	0.000	0.000	0.000
107	A	59	VAL	0	-0.056	0.127	42.474	0.000	0.000	0.000	0.000	0.000	0.000
108	A	60	GLU	0	0.113	-0.089	40.966	0.009	0.009	0.000	0.000	0.000	0.000
109	A	60	GLU	-1	-0.891	-0.770	42.622	0.135	0.135	0.000	0.000	0.000	0.000
110	A	61	VAL	0	0.019	-0.151	39.467	0.009	0.009	0.000	0.000	0.000	0.000
111	A	61	VAL	0	-0.094	0.113	38.234	0.000	0.000	0.000	0.000	0.000	0.000
112	A	62	SER	0	0.066	-0.109	37.183	0.015	0.015	0.000	0.000	0.000	0.000
113	A	62	SER	0	-0.039	0.085	38.013	0.000	0.000	0.000	0.000	0.000	0.000
114	A	63	ALA	0	0.107	-0.071	36.045	0.013	0.013	0.000	0.000	0.000	0.000
115	A	63	ALA	0	-0.065	0.113	38.386	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	64	LYS	0	0.055	-0.092	35.414	0.012	0.012	0.000	0.000	0.000	0.000
117	A	64	LYS	1	0.772	0.997	36.217	-0.155	-0.155	0.000	0.000	0.000	0.000
118	A	65	VAL	0	0.071	-0.108	33.030	0.017	0.017	0.000	0.000	0.000	0.000
119	A	65	VAL	0	-0.077	0.103	32.299	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	66	ASN	0	0.083	-0.061	31.423	0.020	0.020	0.000	0.000	0.000	0.000
121	A	66	ASN	0	-0.119	0.046	33.074	0.004	0.004	0.000	0.000	0.000	0.000
122	A	67	ALA	0	0.225	-0.044	30.478	0.020	0.020	0.000	0.000	0.000	0.000
123	A	67	ALA	0	-0.096	0.093	32.698	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	68	LEU	0	0.017	-0.132	29.542	0.021	0.021	0.000	0.000	0.000	0.000
125	A	68	LEU	0	-0.100	0.094	29.765	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	69	LEU	0	0.089	-0.092	26.937	0.034	0.034	0.000	0.000	0.000	0.000
127	A	69	LEU	0	-0.119	0.081	26.954	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	70	ASP	0	0.071	-0.094	25.885	0.034	0.034	0.000	0.000	0.000	0.000
129	A	70	ASP	-1	-0.884	-0.793	28.293	0.263	0.263	0.000	0.000	0.000	0.000
130	A	71	ILE	0	0.096	-0.089	25.317	0.032	0.032	0.000	0.000	0.000	0.000
131	A	71	ILE	0	-0.093	0.095	25.397	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	72	ALA	0	0.129	-0.079	23.071	0.049	0.049	0.000	0.000	0.000	0.000
133	A	72	ALA	0	-0.104	0.090	23.418	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	73	GLN	0	0.056	-0.095	21.396	0.065	0.065	0.000	0.000	0.000	0.000
135	A	73	GLN	0	-0.030	0.092	22.438	0.029	0.029	0.000	0.000	0.000	0.000
136	A	74	LEU	0	0.017	-0.115	20.531	0.054	0.054	0.000	0.000	0.000	0.000
137	A	74	LEU	0	-0.075	0.098	22.591	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	75	ASN	0	0.032	-0.078	19.046	0.042	0.042	0.000	0.000	0.000	0.000
139	A	75	ASN	0	-0.175	0.017	19.980	0.017	0.017	0.000	0.000	0.000	0.000
140	A	76	ILE	0	0.082	-0.076	16.849	0.112	0.112	0.000	0.000	0.000	0.000
141	A	76	ILE	0	-0.097	0.080	17.115	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	77	GLY	0	0.011	-0.106	17.914	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	78	ASP	0	0.165	0.050	17.814	0.095	0.095	0.000	0.000	0.000	0.000
144	A	78	ASP	-1	-1.036	-0.888	21.086	0.385	0.385	0.000	0.000	0.000	0.000
145	A	79	ALA	0	0.160	-0.051	18.163	0.043	0.043	0.000	0.000	0.000	0.000
146	A	79	ALA	0	-0.084	0.084	20.950	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	80	ALA	0	0.081	-0.109	16.698	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	80	ALA	0	-0.078	0.125	15.800	0.002	0.002	0.000	0.000	0.000	0.000
149	A	81	SER	0	0.097	-0.062	13.622	0.140	0.140	0.000	0.000	0.000	0.000
150	A	81	SER	0	-0.103	0.036	14.411	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	82	SER	0	0.089	-0.063	13.557	0.086	0.086	0.000	0.000	0.000	0.000
152	A	82	SER	0	-0.084	0.061	17.676	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	83	TYR	0	0.079	-0.088	15.157	-0.053	-0.053	0.000	0.000	0.000	0.000
154	A	83	TYR	0	-0.153	0.046	13.396	-0.077	-0.077	0.000	0.000	0.000	0.000
155	A	84	VAL	0	0.054	-0.115	11.142	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	84	VAL	0	-0.079	0.108	9.177	0.078	0.078	0.000	0.000	0.000	0.000
157	A	85	ALA	0	0.128	-0.090	9.865	0.283	0.283	0.000	0.000	0.000	0.000
158	A	85	ALA	0	-0.091	0.090	12.299	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	86	GLN	0	0.041	-0.102	11.148	-0.064	-0.064	0.000	0.000	0.000	0.000
160	A	86	GLN	0	-0.132	0.054	14.912	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	87	ASP	0	0.060	-0.102	11.668	-0.199	-0.199	0.000	0.000	0.000	0.000
162	A	87	ASP	-1	-0.959	-0.811	10.372	1.374	1.374	0.000	0.000	0.000	0.000
163	A	88	ALA	0	0.148	-0.089	7.617	-0.125	-0.125	0.000	0.000	0.000	0.000
164	A	88	ALA	0	-0.081	0.105	6.767	0.083	0.083	0.000	0.000	0.000	0.000
165	A	89	ALA	0	0.088	-0.078	8.383	-0.228	-0.228	0.000	0.000	0.000	0.000
166	A	89	ALA	0	-0.086	0.098	11.818	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	90	ALA	0	0.093	-0.091	10.983	-0.180	-0.180	0.000	0.000	0.000	0.000
168	A	90	ALA	0	-0.079	0.097	13.122	0.001	0.001	0.000	0.000	0.000	0.000
169	A	91	ALA	0	0.052	-0.135	9.339	-0.222	-0.222	0.000	0.000	0.000	0.000
170	A	91	ALA	0	-0.075	0.115	8.593	0.074	0.074	0.000	0.000	0.000	0.000
171	A	92	SER	0	-0.022	-0.121	8.938	-0.103	-0.103	0.000	0.000	0.000	0.000
172	A	92	SER	0	-0.066	0.051	7.719	-0.115	-0.115	0.000	0.000	0.000	0.000
173	A	93	THR	0	-0.052	-0.083	9.495	-0.174	-0.174	0.000	0.000	0.000	0.000
174	A	93	THR	0	-0.089	0.034	12.935	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	94	TYR	0	-0.092	-0.120	13.136	-0.083	-0.083	0.000	0.000	0.000	0.000
176	A	94	TYR	0	0.011	0.015	13.751	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)