FMO DATABASE

FMODB ID: 2MN3R

Calculation Name: 1YA9-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1YA9

Chain ID: A

ChEMBL ID:

UniProt ID: P08226

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

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. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1747717.000442
FMO2-HF: Nuclear repulsion	1676321.795658
FMO2-HF: Total energy	-71395.204784
FMO2-MP2: Total energy	-71602.498556

3D Structure Molmil

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-55.315	-51.453	-0.023	-1.741	-2.098	-0.009

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.888

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	6	VAL	0	0.014	0.024	3.547	7.922	11.572	-0.022	-1.702	-1.926	-0.009
4	A	7	THR	0	0.002	0.004	4.398	-6.772	-6.560	-0.001	-0.039	-0.172	0.000
5	A	8	ASP	-1	-0.885	-0.941	6.366	-32.821	-32.821	0.000	0.000	0.000	0.000
6	A	9	GLN	0	-0.052	-0.034	8.383	2.588	2.588	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.014	0.021	11.905	1.986	1.986	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.853	-0.920	14.658	-15.603	-15.603	0.000	0.000	0.000	0.000
9	A	12	TRP	0	-0.030	-0.030	15.561	0.520	0.520	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.017	-0.022	10.098	0.247	0.247	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.060	0.033	12.041	-1.069	-1.069	0.000	0.000	0.000	0.000
12	A	15	ASN	0	-0.072	-0.048	13.110	-0.715	-0.715	0.000	0.000	0.000	0.000
13	A	16	GLN	0	-0.017	-0.011	9.580	0.943	0.943	0.000	0.000	0.000	0.000
14	A	17	PRO	0	0.034	0.028	7.771	-0.675	-0.675	0.000	0.000	0.000	0.000
15	A	18	TRP	0	0.054	0.011	8.857	-0.122	-0.122	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.807	-0.880	11.939	-16.895	-16.895	0.000	0.000	0.000	0.000
17	A	20	GLN	0	-0.015	-0.016	6.925	-2.265	-2.265	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.020	0.008	9.482	-0.415	-0.415	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.022	0.009	10.454	1.195	1.195	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.014	-0.015	12.249	1.957	1.957	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.923	0.969	6.379	34.810	34.810	0.000	0.000	0.000	0.000
22	A	25	PHE	0	0.028	0.011	11.600	1.316	1.316	0.000	0.000	0.000	0.000
23	A	26	TRP	0	0.000	-0.027	14.606	1.327	1.327	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.831	-0.914	14.221	-17.342	-17.342	0.000	0.000	0.000	0.000
25	A	28	TYR	0	-0.008	-0.025	14.472	1.230	1.230	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.003	-0.002	16.393	1.146	1.146	0.000	0.000	0.000	0.000
27	A	30	ARG	1	0.761	0.865	17.557	16.507	16.507	0.000	0.000	0.000	0.000
28	A	31	TRP	0	0.006	0.027	19.079	0.503	0.503	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.059	0.033	20.125	0.755	0.755	0.000	0.000	0.000	0.000
30	A	33	GLN	0	-0.081	-0.049	22.634	0.583	0.583	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.047	-0.041	24.347	0.622	0.622	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.066	-0.027	26.396	0.455	0.455	0.000	0.000	0.000	0.000
33	A	36	SER	0	0.062	0.037	25.677	0.318	0.318	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.878	-0.952	28.091	-9.753	-9.753	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.049	-0.030	21.485	0.259	0.259	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.034	-0.005	23.016	-0.216	-0.216	0.000	0.000	0.000	0.000
37	A	40	GLN	0	-0.045	-0.027	25.159	0.235	0.235	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.817	-0.891	27.423	-9.890	-9.890	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.843	-0.924	20.913	-13.983	-13.983	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.065	-0.026	23.687	-0.344	-0.344	0.000	0.000	0.000	0.000
41	A	44	GLN	0	-0.087	-0.053	25.697	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	45	SER	0	0.061	0.032	23.914	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.085	-0.058	24.367	-0.294	-0.294	0.000	0.000	0.000	0.000
44	A	47	GLN	0	0.037	0.023	17.680	0.357	0.357	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.044	0.026	19.254	-0.663	-0.663	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.061	-0.032	19.614	-0.106	-0.106	0.000	0.000	0.000	0.000
47	A	50	GLN	0	-0.030	0.011	18.330	-0.628	-0.628	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.778	-0.868	14.938	-18.367	-18.367	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.011	-0.004	14.741	-0.894	-0.894	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.027	-0.021	16.458	0.040	0.040	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.032	0.024	12.230	-0.220	-0.220	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.004	0.000	10.507	-1.202	-1.202	0.000	0.000	0.000	0.000
53	A	56	MET	0	-0.061	-0.014	12.927	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.918	-0.961	14.258	-16.856	-16.856	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.851	-0.904	7.945	-31.537	-31.537	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.019	-0.026	11.043	-0.296	-0.296	0.000	0.000	0.000	0.000
57	A	60	MET	0	-0.058	-0.042	13.085	0.873	0.873	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.049	-0.024	11.689	1.352	1.352	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.850	-0.935	7.702	-29.079	-29.079	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.066	-0.028	11.962	0.941	0.941	0.000	0.000	0.000	0.000
61	A	64	LYS	1	0.837	0.917	15.535	16.681	16.681	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.025	0.028	12.409	0.836	0.836	0.000	0.000	0.000	0.000
63	A	66	TYR	0	0.081	0.042	13.788	1.040	1.040	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.811	0.888	15.287	13.901	13.901	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.876	0.941	17.620	15.316	15.316	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.775	-0.880	14.098	-18.476	-18.476	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.013	-0.018	17.701	0.758	0.758	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.950	-0.966	20.275	-11.535	-11.535	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.966	-0.988	18.821	-14.793	-14.793	0.000	0.000	0.000	0.000
70	A	73	GLN	0	-0.054	-0.026	17.233	0.674	0.674	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.075	-0.019	22.615	0.469	0.469	0.000	0.000	0.000	0.000
72	A	75	GLY	0	-0.043	-0.037	25.770	0.227	0.227	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.029	0.013	29.066	-0.225	-0.225	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.000	0.031	29.844	0.212	0.212	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.016	0.016	32.439	0.104	0.104	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.899	-0.954	33.290	-8.941	-8.941	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.851	-0.931	33.216	-8.340	-8.340	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.039	-0.025	31.791	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.999	1.017	27.723	9.974	9.974	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.004	0.001	29.140	-0.299	-0.299	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.846	0.910	31.064	9.078	9.078	0.000	0.000	0.000	0.000
82	A	85	LEU	0	0.042	0.017	27.400	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.035	0.023	26.079	-0.400	-0.400	0.000	0.000	0.000	0.000
84	A	87	LYS	1	0.904	0.945	26.703	9.160	9.160	0.000	0.000	0.000	0.000
85	A	88	GLU	-1	-0.858	-0.916	28.420	-9.887	-9.887	0.000	0.000	0.000	0.000
86	A	89	VAL	0	0.040	0.019	21.696	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	90	GLN	0	-0.036	-0.005	23.724	-0.427	-0.427	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.031	0.003	25.330	-0.128	-0.128	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.039	-0.016	24.197	0.119	0.119	0.000	0.000	0.000	0.000
90	A	93	GLN	0	0.050	0.025	19.644	-0.550	-0.550	0.000	0.000	0.000	0.000
91	A	94	ALA	0	0.016	0.012	22.410	-0.229	-0.229	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.825	0.913	25.209	10.927	10.927	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.013	0.013	18.384	0.065	0.065	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.056	0.017	21.155	-0.271	-0.271	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.045	0.025	22.130	0.024	0.024	0.000	0.000	0.000	0.000
96	A	99	ASP	0	-0.100	-0.099	23.790	0.375	0.375	0.000	0.000	0.000	0.000
97	A	100	MET	0	-0.048	-0.011	16.143	0.055	0.055	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.928	-0.958	21.776	-11.847	-11.847	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.941	-0.976	24.115	-10.029	-10.029	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.038	-0.031	21.820	0.289	0.289	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.941	0.965	20.969	13.425	13.425	0.000	0.000	0.000	0.000
102	A	105	ASN	0	0.019	0.006	23.625	-0.072	-0.072	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.838	0.930	27.121	9.822	9.822	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.009	0.003	23.026	0.346	0.346	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.025	0.014	26.854	0.141	0.141	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.035	-0.026	28.138	0.377	0.377	0.000	0.000	0.000	0.000
107	A	110	TYR	0	0.017	0.009	29.412	0.335	0.335	0.000	0.000	0.000	0.000
108	A	111	ARG	1	0.917	0.967	24.968	11.578	11.578	0.000	0.000	0.000	0.000
109	A	112	ASN	0	-0.010	-0.009	30.619	0.096	0.096	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.798	-0.891	33.625	-8.491	-8.491	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.043	0.025	32.587	0.240	0.240	0.000	0.000	0.000	0.000
112	A	115	HIS	0	0.011	0.005	30.965	0.323	0.323	0.000	0.000	0.000	0.000
113	A	116	THR	0	-0.100	-0.060	35.708	0.261	0.261	0.000	0.000	0.000	0.000
114	A	117	MET	0	-0.040	-0.010	38.077	0.208	0.208	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.022	-0.012	38.336	0.070	0.070	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.033	0.020	34.917	0.016	0.016	0.000	0.000	0.000	0.000
117	A	120	GLN	0	-0.043	-0.011	35.412	-0.170	-0.170	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.042	0.012	33.811	-0.183	-0.183	0.000	0.000	0.000	0.000
119	A	122	THR	0	0.023	0.001	36.144	0.020	0.020	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.890	-0.959	36.858	-7.939	-7.939	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.942	-0.961	37.372	-7.681	-7.681	0.000	0.000	0.000	0.000
122	A	125	ILE	0	0.017	0.004	34.947	-0.141	-0.141	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.932	0.975	32.477	8.528	8.528	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.020	0.018	33.003	-0.272	-0.272	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.821	0.897	34.698	8.146	8.146	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.022	0.021	28.054	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	130	SER	0	0.042	0.016	29.613	-0.306	-0.306	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.042	-0.035	30.198	-0.224	-0.224	0.000	0.000	0.000	0.000
129	A	132	HIS	0	-0.029	-0.020	30.732	0.053	0.053	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.066	0.022	24.985	-0.170	-0.170	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.931	0.981	26.863	9.511	9.511	0.000	0.000	0.000	0.000
132	A	135	LYS	1	0.898	0.951	28.475	8.843	8.843	0.000	0.000	0.000	0.000
133	A	136	MET	0	-0.025	0.003	26.355	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.924	0.965	22.406	12.061	12.061	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.971	0.976	24.405	9.837	9.837	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.845	0.943	27.097	10.183	10.183	0.000	0.000	0.000	0.000
137	A	140	LEU	0	0.058	0.028	19.415	0.040	0.040	0.000	0.000	0.000	0.000
138	A	141	MET	0	-0.031	0.000	22.221	-0.199	-0.199	0.000	0.000	0.000	0.000
139	A	142	ARG	1	1.034	1.027	23.431	10.094	10.094	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.788	-0.873	24.917	-10.999	-10.999	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.012	0.012	19.668	-0.210	-0.210	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.907	-0.952	21.359	-12.260	-12.260	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.907	-0.962	23.299	-10.596	-10.596	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.055	-0.029	18.897	0.238	0.238	0.000	0.000	0.000	0.000
145	A	148	GLN	0	-0.014	-0.017	18.065	0.661	0.661	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.939	0.981	20.973	10.561	10.561	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.820	0.892	24.327	10.609	10.609	0.000	0.000	0.000	0.000
148	A	151	LEU	0	0.032	0.015	17.873	0.266	0.266	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.005	0.015	21.791	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	153	VAL	0	-0.056	-0.034	23.248	0.317	0.317	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.013	-0.004	22.866	0.356	0.356	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.883	0.959	17.868	15.805	15.805	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.012	-0.011	23.321	0.215	0.215	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.060	0.041	26.813	-0.141	-0.141	0.000	0.000	0.000	0.000
155	A	158	ALA	0	-0.001	0.002	27.963	0.402	0.402	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.766	0.882	26.202	11.357	11.357	0.000	0.000	0.000	0.000
157	A	160	GLU	-1	-0.853	-0.948	30.415	-10.043	-10.043	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.003	-0.034	31.793	0.178	0.178	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.052	-0.006	32.794	0.080	0.080	0.000	0.000	0.000	0.000
160	A	163	GLU	-1	-0.771	-0.879	28.458	-9.795	-9.795	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.804	0.889	31.516	9.153	9.153	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.080	0.036	28.782	0.117	0.117	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.033	-0.019	29.255	-0.205	-0.205	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.078	-0.063	30.832	0.142	0.142	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.069	0.036	28.864	0.016	0.016	0.000	0.000	0.000	0.000
166	A	169	ILE	0	-0.016	-0.005	26.387	-0.150	-0.150	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.943	0.961	29.169	8.914	8.914	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.866	-0.909	32.535	-9.024	-9.024	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.908	0.964	23.882	12.256	12.256	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.056	-0.026	28.133	-0.125	-0.125	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.007	0.031	31.524	0.133	0.133	0.000	0.000	0.000	0.000
172	A	175	PRO	0	-0.059	-0.067	35.270	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.024	-0.004	35.467	0.008	0.008	0.000	0.000	0.000	0.000
174	A	177	VAL	-1	-0.946	-0.954	38.472	-7.484	-7.484	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)