FMO DATABASE

FMODB ID: 16LYZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-449323.052452
FMO2-HF: Nuclear repulsion	416658.97478
FMO2-HF: Total energy	-32664.077672
FMO2-MP2: Total energy	-32758.029496

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.
-12.615	-7.117	0.822	-3.136	-3.182	0.029

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 : 0.106 / q_NPA : 0.027

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	-0.086	0.114	4.709	-0.165	0.009	-0.001	-0.079	-0.093	0.000
5	A	7	HIS	0	0.015	-0.105	2.789	-5.926	-3.279	0.406	-1.499	-1.554	0.014
6	A	7	HIS	0	-0.074	0.085	3.106	-2.221	-0.499	0.362	-1.202	-0.882	0.013
7	A	8	ILE	0	-0.007	-0.115	3.768	-1.948	-1.531	0.006	-0.152	-0.271	0.001
8	A	8	ILE	0	-0.009	0.122	3.357	-0.414	0.016	0.050	-0.186	-0.294	0.001
9	A	9	PRO	0	0.071	-0.091	5.019	-0.951	-0.843	-0.001	-0.018	-0.088	0.000
10	A	10	GLN	0	0.086	0.006	7.493	-0.473	-0.473	0.000	0.000	0.000	0.000
11	A	10	GLN	0	-0.074	0.107	7.773	0.085	0.085	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.101	-0.107	8.251	-0.576	-0.576	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.087	0.128	8.506	0.175	0.175	0.000	0.000	0.000	0.000
14	A	12	ILE	0	0.124	-0.092	9.577	-0.259	-0.259	0.000	0.000	0.000	0.000
15	A	12	ILE	0	-0.076	0.103	8.741	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	13	ALA	0	0.113	-0.081	11.484	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	13	ALA	0	-0.108	0.104	12.625	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	14	SER	0	-0.051	-0.143	12.841	-0.191	-0.191	0.000	0.000	0.000	0.000
19	A	14	SER	0	-0.058	0.073	12.723	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	15	GLU	0	0.091	-0.127	14.078	-0.137	-0.137	0.000	0.000	0.000	0.000
21	A	15	GLU	-1	-1.004	-0.814	13.805	1.232	1.232	0.000	0.000	0.000	0.000
22	A	16	ALA	0	0.142	-0.086	15.511	-0.090	-0.090	0.000	0.000	0.000	0.000
23	A	16	ALA	0	-0.050	0.127	16.197	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	17	ASN	0	0.074	-0.083	17.390	-0.083	-0.083	0.000	0.000	0.000	0.000
25	A	17	ASN	0	-0.150	0.053	17.624	-0.045	-0.045	0.000	0.000	0.000	0.000
26	A	18	PHE	0	0.025	-0.132	18.693	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	18	PHE	0	-0.050	0.118	19.235	0.000	0.000	0.000	0.000	0.000	0.000
28	A	19	GLY	0	0.039	-0.089	19.885	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	20	ALA	0	0.154	-0.004	21.603	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	20	ALA	0	-0.091	0.128	22.426	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	21	LYS	0	0.021	-0.120	23.510	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	21	LYS	1	0.902	1.065	22.962	-0.375	-0.375	0.000	0.000	0.000	0.000
33	A	22	ALA	0	0.122	-0.093	24.595	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	22	ALA	0	-0.083	0.123	24.816	0.004	0.004	0.000	0.000	0.000	0.000
35	A	23	ALA	0	0.098	-0.146	25.907	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	23	ALA	0	-0.067	0.152	26.487	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	24	LEU	0	0.039	-0.127	27.628	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	24	LEU	0	-0.096	0.111	27.352	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	25	MET	0	0.154	-0.076	29.295	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	25	MET	0	-0.112	0.111	29.845	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	26	ARG	0	0.053	-0.135	30.686	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	26	ARG	1	0.748	1.005	27.150	-0.251	-0.251	0.000	0.000	0.000	0.000
43	A	27	SER	0	0.059	-0.043	32.045	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	27	SER	0	-0.058	0.055	32.296	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	28	THR	0	0.046	-0.112	33.595	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	28	THR	0	-0.075	0.071	33.184	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	29	ILE	0	0.033	-0.088	35.207	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	29	ILE	0	-0.073	0.085	34.503	0.002	0.002	0.000	0.000	0.000	0.000
49	A	30	ALA	0	0.120	-0.101	36.660	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	30	ALA	0	-0.085	0.129	37.123	0.000	0.000	0.000	0.000	0.000	0.000
51	A	31	GLN	0	0.052	-0.126	38.007	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	31	GLN	0	-0.076	0.099	36.069	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	32	ALA	0	0.106	-0.108	39.563	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	32	ALA	0	-0.093	0.115	39.987	0.001	0.001	0.000	0.000	0.000	0.000
55	A	33	GLU	0	0.093	-0.103	41.203	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	33	GLU	-1	-0.959	-0.818	41.754	0.113	0.113	0.000	0.000	0.000	0.000
57	A	34	GLN	0	0.036	-0.120	42.746	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	34	GLN	0	-0.089	0.086	41.408	0.004	0.004	0.000	0.000	0.000	0.000
59	A	35	ALA	0	0.117	-0.101	44.207	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	35	ALA	0	-0.070	0.124	44.708	0.000	0.000	0.000	0.000	0.000	0.000
61	A	36	ALA	0	0.079	-0.107	45.631	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	36	ALA	0	-0.091	0.111	45.896	0.001	0.001	0.000	0.000	0.000	0.000
63	A	37	MET	0	0.044	-0.118	47.189	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	37	MET	0	-0.096	0.092	46.779	0.001	0.001	0.000	0.000	0.000	0.000
65	A	38	SER	0	-0.037	-0.113	48.856	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	38	SER	0	-0.054	0.084	48.507	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	39	SER	0	-0.026	-0.105	50.779	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	39	SER	0	-0.020	0.083	50.897	0.002	0.002	0.000	0.000	0.000	0.000
69	A	40	GLN	0	0.152	-0.082	52.436	0.000	0.000	0.000	0.000	0.000	0.000
70	A	40	GLN	0	-0.125	0.068	52.956	0.001	0.001	0.000	0.000	0.000	0.000
71	A	41	ALA	0	0.109	-0.097	54.052	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	41	ALA	0	-0.083	0.090	56.307	0.000	0.000	0.000	0.000	0.000	0.000
73	A	42	PHE	0	0.015	-0.100	56.867	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	42	PHE	0	-0.115	0.078	54.396	0.000	0.000	0.000	0.000	0.000	0.000
75	A	43	HIS	0	0.087	-0.047	57.988	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	43	HIS	0	-0.124	0.068	54.497	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	44	MET	0	0.165	-0.103	59.482	0.000	0.000	0.000	0.000	0.000	0.000
78	A	44	MET	0	-0.074	0.116	63.415	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	45	GLY	0	-0.048	-0.131	61.746	0.001	0.001	0.000	0.000	0.000	0.000
80	A	46	GLU	0	0.123	0.006	60.754	0.002	0.002	0.000	0.000	0.000	0.000
81	A	46	GLU	-1	-0.994	-0.840	61.082	0.064	0.064	0.000	0.000	0.000	0.000
82	A	47	ALA	0	0.113	-0.117	58.691	0.003	0.003	0.000	0.000	0.000	0.000
83	A	47	ALA	0	-0.061	0.126	58.789	0.000	0.000	0.000	0.000	0.000	0.000
84	A	48	SER	0	0.079	-0.075	56.920	0.004	0.004	0.000	0.000	0.000	0.000
85	A	48	SER	0	-0.028	0.099	57.935	0.000	0.000	0.000	0.000	0.000	0.000
86	A	49	ALA	0	0.057	-0.104	55.906	0.003	0.003	0.000	0.000	0.000	0.000
87	A	49	ALA	0	-0.066	0.118	58.213	0.000	0.000	0.000	0.000	0.000	0.000
88	A	50	ALA	0	0.090	-0.126	55.065	0.003	0.003	0.000	0.000	0.000	0.000
89	A	50	ALA	0	-0.070	0.133	55.125	0.000	0.000	0.000	0.000	0.000	0.000
90	A	51	PHE	0	0.067	-0.100	52.446	0.005	0.005	0.000	0.000	0.000	0.000
91	A	51	PHE	0	-0.072	0.113	50.164	0.000	0.000	0.000	0.000	0.000	0.000
92	A	52	GLN	0	0.089	-0.093	51.276	0.005	0.005	0.000	0.000	0.000	0.000
93	A	52	GLN	0	-0.084	0.080	53.724	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	53	ALA	0	0.081	-0.100	51.129	0.003	0.003	0.000	0.000	0.000	0.000
95	A	53	ALA	0	-0.076	0.110	52.465	0.000	0.000	0.000	0.000	0.000	0.000
96	A	54	ALA	0	0.057	-0.155	48.876	0.005	0.005	0.000	0.000	0.000	0.000
97	A	54	ALA	0	-0.072	0.137	48.804	0.000	0.000	0.000	0.000	0.000	0.000
98	A	55	HIS	0	0.029	-0.108	47.139	0.008	0.008	0.000	0.000	0.000	0.000
99	A	55	HIS	0	-0.123	0.074	45.915	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	56	ALA	0	0.144	-0.100	46.281	0.006	0.006	0.000	0.000	0.000	0.000
101	A	56	ALA	0	-0.065	0.113	48.928	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	57	ARG	0	0.087	-0.108	45.832	0.004	0.004	0.000	0.000	0.000	0.000
103	A	57	ARG	1	0.812	1.076	42.957	-0.137	-0.137	0.000	0.000	0.000	0.000
104	A	58	PHE	0	0.089	-0.122	42.816	0.009	0.009	0.000	0.000	0.000	0.000
105	A	58	PHE	0	-0.072	0.128	40.193	0.001	0.001	0.000	0.000	0.000	0.000
106	A	59	VAL	0	0.041	-0.114	41.542	0.011	0.011	0.000	0.000	0.000	0.000
107	A	59	VAL	0	-0.026	0.130	42.757	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	60	GLU	0	0.110	-0.098	41.381	0.006	0.006	0.000	0.000	0.000	0.000
109	A	60	GLU	-1	-0.972	-0.840	42.112	0.135	0.135	0.000	0.000	0.000	0.000
110	A	61	VAL	0	0.033	-0.147	39.535	0.008	0.008	0.000	0.000	0.000	0.000
111	A	61	VAL	0	-0.091	0.113	38.158	0.000	0.000	0.000	0.000	0.000	0.000
112	A	62	SER	0	0.069	-0.109	37.116	0.015	0.015	0.000	0.000	0.000	0.000
113	A	62	SER	0	-0.010	0.106	37.813	0.000	0.000	0.000	0.000	0.000	0.000
114	A	63	ALA	0	0.101	-0.062	36.000	0.014	0.014	0.000	0.000	0.000	0.000
115	A	63	ALA	0	-0.058	0.126	38.553	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	64	LYS	0	0.072	-0.088	35.600	0.009	0.009	0.000	0.000	0.000	0.000
117	A	64	LYS	1	0.799	1.013	36.323	-0.157	-0.157	0.000	0.000	0.000	0.000
118	A	65	VAL	0	0.020	-0.118	33.128	0.016	0.016	0.000	0.000	0.000	0.000
119	A	65	VAL	0	-0.057	0.117	32.174	0.000	0.000	0.000	0.000	0.000	0.000
120	A	66	ASN	0	0.077	-0.069	31.560	0.022	0.022	0.000	0.000	0.000	0.000
121	A	66	ASN	0	-0.095	0.059	32.885	0.005	0.005	0.000	0.000	0.000	0.000
122	A	67	ALA	0	0.192	-0.073	30.844	0.015	0.015	0.000	0.000	0.000	0.000
123	A	67	ALA	0	-0.094	0.101	33.153	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	68	LEU	0	0.013	-0.132	29.870	0.014	0.014	0.000	0.000	0.000	0.000
125	A	68	LEU	0	-0.113	0.091	29.868	0.000	0.000	0.000	0.000	0.000	0.000
126	A	69	LEU	0	0.086	-0.111	27.180	0.033	0.033	0.000	0.000	0.000	0.000
127	A	69	LEU	0	-0.117	0.093	27.208	0.000	0.000	0.000	0.000	0.000	0.000
128	A	70	ASP	0	0.103	-0.107	25.982	0.037	0.037	0.000	0.000	0.000	0.000
129	A	70	ASP	-1	-0.904	-0.798	28.302	0.246	0.246	0.000	0.000	0.000	0.000
130	A	71	ILE	0	0.057	-0.094	25.586	0.017	0.017	0.000	0.000	0.000	0.000
131	A	71	ILE	0	-0.096	0.088	25.156	0.000	0.000	0.000	0.000	0.000	0.000
132	A	72	ALA	0	0.106	-0.108	23.194	0.040	0.040	0.000	0.000	0.000	0.000
133	A	72	ALA	0	-0.100	0.097	23.383	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	73	GLN	0	0.067	-0.096	21.478	0.068	0.068	0.000	0.000	0.000	0.000
135	A	73	GLN	0	-0.070	0.094	22.349	0.031	0.031	0.000	0.000	0.000	0.000
136	A	74	LEU	0	0.034	-0.119	20.333	0.048	0.048	0.000	0.000	0.000	0.000
137	A	74	LEU	0	-0.059	0.102	22.118	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	75	ASN	0	0.075	-0.055	19.152	0.034	0.034	0.000	0.000	0.000	0.000
139	A	75	ASN	0	-0.175	0.032	19.808	0.018	0.018	0.000	0.000	0.000	0.000
140	A	76	ILE	0	0.089	-0.076	16.896	0.095	0.095	0.000	0.000	0.000	0.000
141	A	76	ILE	0	-0.098	0.071	16.940	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	77	GLY	0	0.004	-0.097	17.928	0.018	0.018	0.000	0.000	0.000	0.000
143	A	78	ASP	0	0.164	0.017	17.802	0.074	0.074	0.000	0.000	0.000	0.000
144	A	78	ASP	-1	-1.023	-0.873	20.849	0.337	0.337	0.000	0.000	0.000	0.000
145	A	79	ALA	0	0.075	-0.079	18.392	0.007	0.007	0.000	0.000	0.000	0.000
146	A	79	ALA	0	-0.075	0.094	20.405	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	80	ALA	0	0.088	-0.130	16.535	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	80	ALA	0	-0.077	0.146	15.720	0.007	0.007	0.000	0.000	0.000	0.000
149	A	81	SER	0	0.111	-0.076	13.539	0.095	0.095	0.000	0.000	0.000	0.000
150	A	81	SER	0	-0.080	0.066	14.418	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	82	SER	0	0.074	-0.059	13.398	0.048	0.048	0.000	0.000	0.000	0.000
152	A	82	SER	0	-0.071	0.070	17.384	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	83	TYR	0	0.069	-0.094	14.605	-0.063	-0.063	0.000	0.000	0.000	0.000
154	A	83	TYR	0	-0.084	0.095	13.360	-0.055	-0.055	0.000	0.000	0.000	0.000
155	A	84	VAL	0	0.066	-0.113	10.681	-0.106	-0.106	0.000	0.000	0.000	0.000
156	A	84	VAL	0	-0.073	0.112	8.667	0.071	0.071	0.000	0.000	0.000	0.000
157	A	85	ALA	0	0.094	-0.074	9.809	0.087	0.087	0.000	0.000	0.000	0.000
158	A	85	ALA	0	-0.094	0.088	12.461	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	86	GLN	0	0.039	-0.102	11.384	-0.121	-0.121	0.000	0.000	0.000	0.000
160	A	86	GLN	0	-0.131	0.048	15.120	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	87	ASP	0	0.034	-0.139	11.728	-0.184	-0.184	0.000	0.000	0.000	0.000
162	A	87	ASP	-1	-0.978	-0.850	10.295	0.752	0.752	0.000	0.000	0.000	0.000
163	A	88	ALA	0	0.148	-0.090	7.957	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	88	ALA	0	-0.089	0.120	7.211	0.032	0.032	0.000	0.000	0.000	0.000
165	A	89	ALA	0	0.083	-0.034	8.686	-0.317	-0.317	0.000	0.000	0.000	0.000
166	A	89	ALA	0	-0.064	0.110	12.330	0.000	0.000	0.000	0.000	0.000	0.000
167	A	90	ALA	0	0.079	-0.112	11.474	-0.149	-0.149	0.000	0.000	0.000	0.000
168	A	90	ALA	0	-0.053	0.115	13.483	0.012	0.012	0.000	0.000	0.000	0.000
169	A	91	ALA	0	0.039	-0.141	9.750	-0.085	-0.085	0.000	0.000	0.000	0.000
170	A	91	ALA	0	-0.049	0.133	8.954	0.031	0.031	0.000	0.000	0.000	0.000
171	A	92	SER	0	-0.035	-0.105	9.309	-0.111	-0.111	0.000	0.000	0.000	0.000
172	A	92	SER	0	-0.148	-0.039	8.487	-0.077	-0.077	0.000	0.000	0.000	0.000
173	A	93	THR	0	-0.045	-0.084	10.008	-0.135	-0.135	0.000	0.000	0.000	0.000
174	A	93	THR	0	-0.074	0.038	13.717	0.000	0.000	0.000	0.000	0.000	0.000
175	A	94	TYR	0	-0.083	-0.111	13.595	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	94	TYR	0	0.030	0.022	14.132	0.024	0.024	0.000	0.000	0.000	0.000

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