FMO DATABASE

FMODB ID: N99GQ

Calculation Name: 5B4N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B4N

Chain ID: A

ChEMBL ID:

UniProt ID: Q80UW2

Base Structure: X-ray

Registration Date: 2023-06-21

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	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1902456.121189
FMO2-HF: Nuclear repulsion	1832132.135398
FMO2-HF: Total energy	-70323.985791
FMO2-MP2: Total energy	-70532.132497

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:125:ARG)

Summations of interaction energy for fragment #1(A:125:ARG)

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.
-295.941	-284.203	11.572	-9.93	-13.381	-0.106

Interaction energy analysis for fragmet #1(A:125:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.922

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	127	LEU	0	0.036	0.017	2.690	-6.279	-3.051	0.956	-1.264	-2.920	0.000
4	A	128	LEU	0	-0.058	-0.005	4.601	3.012	3.183	-0.001	-0.014	-0.156	0.000
5	A	129	ARG	1	0.926	0.943	7.514	21.322	21.322	0.000	0.000	0.000	0.000
6	A	130	ASN	0	-0.056	-0.043	9.694	1.780	1.780	0.000	0.000	0.000	0.000
7	A	131	PRO	0	0.046	0.009	8.577	1.617	1.617	0.000	0.000	0.000	0.000
8	A	132	CYS	0	-0.073	-0.036	11.513	1.206	1.206	0.000	0.000	0.000	0.000
9	A	133	GLY	0	0.065	0.045	14.275	0.972	0.972	0.000	0.000	0.000	0.000
10	A	134	GLU	-1	-0.954	-0.991	13.698	-14.796	-14.796	0.000	0.000	0.000	0.000
11	A	135	GLU	-1	-0.922	-0.938	12.003	-21.468	-21.468	0.000	0.000	0.000	0.000
12	A	136	ASP	-1	-0.870	-0.949	16.304	-12.841	-12.841	0.000	0.000	0.000	0.000
13	A	137	LEU	0	-0.021	-0.015	18.058	-0.610	-0.610	0.000	0.000	0.000	0.000
14	A	138	GLU	-1	-0.914	-0.937	16.309	-16.033	-16.033	0.000	0.000	0.000	0.000
15	A	139	GLY	0	-0.032	-0.034	14.178	-0.921	-0.921	0.000	0.000	0.000	0.000
16	A	140	TRP	0	-0.065	-0.033	13.424	-0.705	-0.705	0.000	0.000	0.000	0.000
17	A	141	SER	0	-0.023	-0.009	16.835	0.665	0.665	0.000	0.000	0.000	0.000
18	A	142	LEU	0	-0.028	-0.023	19.586	0.077	0.077	0.000	0.000	0.000	0.000
19	A	143	ASP	-1	-0.786	-0.897	22.772	-11.524	-11.524	0.000	0.000	0.000	0.000
20	A	144	VAL	0	0.020	-0.014	25.631	0.073	0.073	0.000	0.000	0.000	0.000
21	A	145	ASN	0	-0.052	-0.025	28.321	0.059	0.059	0.000	0.000	0.000	0.000
22	A	146	GLY	0	0.055	0.044	26.183	0.178	0.178	0.000	0.000	0.000	0.000
23	A	147	GLY	0	0.014	-0.015	25.371	-0.172	-0.172	0.000	0.000	0.000	0.000
24	A	148	ASP	-1	-0.886	-0.933	26.424	-9.902	-9.902	0.000	0.000	0.000	0.000
25	A	149	GLY	0	-0.050	-0.044	27.232	0.286	0.286	0.000	0.000	0.000	0.000
26	A	150	TRP	0	-0.036	-0.020	21.823	-0.205	-0.205	0.000	0.000	0.000	0.000
27	A	151	LYS	1	0.966	0.989	24.704	10.393	10.393	0.000	0.000	0.000	0.000
28	A	152	VAL	0	0.007	0.022	19.714	-0.236	-0.236	0.000	0.000	0.000	0.000
29	A	153	GLU	-1	-0.944	-0.966	21.895	-10.091	-10.091	0.000	0.000	0.000	0.000
30	A	154	GLU	-1	-0.938	-0.982	21.181	-11.980	-11.980	0.000	0.000	0.000	0.000
31	A	155	LEU	0	-0.065	-0.019	18.070	0.456	0.456	0.000	0.000	0.000	0.000
32	A	156	SER	0	0.015	0.011	22.106	0.056	0.056	0.000	0.000	0.000	0.000
33	A	157	ARG	1	0.944	0.946	23.269	9.706	9.706	0.000	0.000	0.000	0.000
34	A	158	ASP	-1	-0.930	-0.981	23.438	-9.748	-9.748	0.000	0.000	0.000	0.000
35	A	159	GLN	0	0.093	0.061	22.284	-0.416	-0.416	0.000	0.000	0.000	0.000
36	A	160	ARG	1	0.929	0.962	18.529	12.030	12.030	0.000	0.000	0.000	0.000
37	A	161	LYS	1	0.888	0.957	18.870	9.508	9.508	0.000	0.000	0.000	0.000
38	A	162	GLU	-1	-0.892	-0.953	20.093	-11.107	-11.107	0.000	0.000	0.000	0.000
39	A	163	PHE	0	-0.009	0.000	14.645	-0.290	-0.290	0.000	0.000	0.000	0.000
40	A	164	PRO	0	0.013	0.014	11.842	0.219	0.219	0.000	0.000	0.000	0.000
41	A	165	ASN	0	0.010	0.007	9.300	0.985	0.985	0.000	0.000	0.000	0.000
42	A	166	ASP	-1	-0.897	-0.952	13.149	-14.182	-14.182	0.000	0.000	0.000	0.000
43	A	167	GLN	0	-0.071	-0.046	10.511	-0.308	-0.308	0.000	0.000	0.000	0.000
44	A	168	VAL	0	0.031	0.037	12.323	-0.468	-0.468	0.000	0.000	0.000	0.000
45	A	169	LYS	1	0.901	0.927	14.278	16.434	16.434	0.000	0.000	0.000	0.000
46	A	170	LYS	1	0.952	0.999	16.482	14.339	14.339	0.000	0.000	0.000	0.000
47	A	171	TYR	0	-0.017	0.006	17.154	-0.295	-0.295	0.000	0.000	0.000	0.000
48	A	172	PHE	0	0.043	0.050	15.503	0.539	0.539	0.000	0.000	0.000	0.000
49	A	173	VAL	0	-0.035	-0.033	20.593	0.188	0.188	0.000	0.000	0.000	0.000
50	A	174	THR	0	0.007	0.017	24.164	0.176	0.176	0.000	0.000	0.000	0.000
51	A	175	SER	0	-0.034	-0.029	26.162	0.340	0.340	0.000	0.000	0.000	0.000
52	A	176	TYR	0	0.016	-0.005	29.289	0.481	0.481	0.000	0.000	0.000	0.000
53	A	177	TYR	0	-0.025	-0.035	29.372	-0.288	-0.288	0.000	0.000	0.000	0.000
54	A	178	THR	0	0.010	0.015	29.584	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	179	CYS	0	-0.064	0.019	25.918	-0.123	-0.123	0.000	0.000	0.000	0.000
56	A	180	ARG	1	0.814	0.884	22.195	12.745	12.745	0.000	0.000	0.000	0.000
57	A	181	LYS	1	0.854	0.958	16.718	16.538	16.538	0.000	0.000	0.000	0.000
58	A	182	ALA	0	-0.005	-0.016	17.336	-0.099	-0.099	0.000	0.000	0.000	0.000
59	A	183	GLN	0	0.030	0.047	10.701	-2.234	-2.234	0.000	0.000	0.000	0.000
60	A	184	VAL	0	0.017	-0.004	12.906	0.451	0.451	0.000	0.000	0.000	0.000
61	A	185	ILE	0	0.002	0.008	7.069	-0.313	-0.313	0.000	0.000	0.000	0.000
62	A	186	ASP	-1	-0.802	-0.904	8.616	-27.598	-27.598	0.000	0.000	0.000	0.000
63	A	187	LEU	0	-0.005	-0.013	6.466	-5.354	-5.354	0.000	0.000	0.000	0.000
64	A	188	GLN	0	0.045	0.024	5.964	-6.693	-6.693	0.000	0.000	0.000	0.000
65	A	189	ALA	0	-0.032	-0.007	6.858	-3.014	-3.014	0.000	0.000	0.000	0.000
66	A	190	GLU	-1	-0.972	-0.974	2.186	-73.637	-71.319	1.086	-1.458	-1.947	-0.009
67	A	191	GLY	0	-0.039	-0.031	1.977	-48.964	-45.452	7.219	-5.816	-4.915	-0.087
68	A	192	TYR	0	-0.051	-0.036	2.664	-1.527	0.256	2.285	-1.187	-2.881	-0.009
69	A	193	TRP	0	0.037	0.013	5.783	2.993	2.993	0.000	0.000	0.000	0.000
70	A	194	GLU	-1	-0.850	-0.938	9.138	-19.098	-19.098	0.000	0.000	0.000	0.000
71	A	195	GLU	-1	-0.882	-0.930	12.584	-17.372	-17.372	0.000	0.000	0.000	0.000
72	A	196	LEU	0	-0.054	-0.015	7.212	0.783	0.783	0.000	0.000	0.000	0.000
73	A	197	LEU	0	0.022	0.007	8.704	0.535	0.535	0.000	0.000	0.000	0.000
74	A	198	ASP	-1	-0.778	-0.889	11.890	-18.188	-18.188	0.000	0.000	0.000	0.000
75	A	199	THR	0	-0.053	-0.019	15.097	1.275	1.275	0.000	0.000	0.000	0.000
76	A	200	THR	0	-0.091	-0.053	11.633	0.691	0.691	0.000	0.000	0.000	0.000
77	A	201	GLN	0	-0.034	0.013	13.786	1.471	1.471	0.000	0.000	0.000	0.000
78	A	202	PRO	0	-0.004	0.023	8.867	0.629	0.629	0.000	0.000	0.000	0.000
79	A	203	ALA	0	0.050	0.012	10.284	0.079	0.079	0.000	0.000	0.000	0.000
80	A	204	ILE	0	0.019	0.038	9.083	-3.242	-3.242	0.000	0.000	0.000	0.000
81	A	205	VAL	0	-0.036	-0.005	7.771	3.017	3.017	0.000	0.000	0.000	0.000
82	A	206	VAL	0	-0.012	-0.014	8.540	-2.033	-2.033	0.000	0.000	0.000	0.000
83	A	207	LYS	1	0.858	0.927	9.459	20.649	20.649	0.000	0.000	0.000	0.000
84	A	208	ASP	-1	-0.717	-0.798	12.086	-17.413	-17.413	0.000	0.000	0.000	0.000
85	A	209	TRP	0	0.036	0.025	13.184	1.038	1.038	0.000	0.000	0.000	0.000
86	A	210	TYR	0	0.036	0.007	17.119	0.314	0.314	0.000	0.000	0.000	0.000
87	A	211	SER	0	-0.009	-0.013	20.574	0.157	0.157	0.000	0.000	0.000	0.000
88	A	212	GLY	0	0.032	0.016	23.879	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	213	ARG	1	0.846	0.893	26.517	9.802	9.802	0.000	0.000	0.000	0.000
90	A	214	PRO	0	-0.029	-0.007	29.053	0.082	0.082	0.000	0.000	0.000	0.000
91	A	215	ASP	-1	-0.859	-0.931	31.958	-7.860	-7.860	0.000	0.000	0.000	0.000
92	A	216	CYS	0	-0.081	-0.023	33.527	0.266	0.266	0.000	0.000	0.000	0.000
93	A	217	GLY	0	-0.001	-0.021	32.229	-0.241	-0.241	0.000	0.000	0.000	0.000
94	A	218	SER	0	-0.037	-0.039	28.074	0.155	0.155	0.000	0.000	0.000	0.000
95	A	219	LYS	1	0.908	0.958	28.709	9.310	9.310	0.000	0.000	0.000	0.000
96	A	220	TYR	0	-0.023	-0.041	18.280	0.046	0.046	0.000	0.000	0.000	0.000
97	A	221	GLN	0	-0.001	-0.003	23.507	0.695	0.695	0.000	0.000	0.000	0.000
98	A	222	LEU	0	0.018	0.018	16.309	-0.200	-0.200	0.000	0.000	0.000	0.000
99	A	223	THR	0	-0.013	-0.003	19.673	0.738	0.738	0.000	0.000	0.000	0.000
100	A	224	VAL	0	0.005	0.003	14.197	-0.642	-0.642	0.000	0.000	0.000	0.000
101	A	225	ARG	1	0.847	0.908	16.803	14.872	14.872	0.000	0.000	0.000	0.000
102	A	226	LEU	0	0.005	0.020	13.651	-1.383	-1.383	0.000	0.000	0.000	0.000
103	A	227	LEU	0	-0.011	-0.011	15.374	1.357	1.357	0.000	0.000	0.000	0.000
104	A	228	SER	0	0.034	0.020	15.586	-1.616	-1.616	0.000	0.000	0.000	0.000
105	A	229	GLU	-1	-0.890	-0.960	15.587	-20.316	-20.316	0.000	0.000	0.000	0.000
106	A	230	ASN	0	-0.066	-0.030	17.805	-0.102	-0.102	0.000	0.000	0.000	0.000
107	A	231	GLU	-1	-0.974	-0.992	18.750	-14.789	-14.789	0.000	0.000	0.000	0.000
108	A	232	ASP	-1	-0.877	-0.916	20.157	-13.094	-13.094	0.000	0.000	0.000	0.000
109	A	233	VAL	0	-0.044	-0.046	20.355	-0.922	-0.922	0.000	0.000	0.000	0.000
110	A	234	LEU	0	-0.010	0.010	17.555	0.643	0.643	0.000	0.000	0.000	0.000
111	A	235	ALA	0	0.001	0.007	18.554	0.315	0.315	0.000	0.000	0.000	0.000
112	A	236	GLU	-1	-0.851	-0.932	19.886	-13.827	-13.827	0.000	0.000	0.000	0.000
113	A	237	PHE	0	-0.001	0.013	17.183	0.574	0.574	0.000	0.000	0.000	0.000
114	A	238	GLN	0	-0.047	-0.058	19.833	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	239	PRO	0	-0.028	0.017	20.624	0.572	0.572	0.000	0.000	0.000	0.000
116	A	240	ASP	-1	-0.879	-0.950	23.495	-10.369	-10.369	0.000	0.000	0.000	0.000
117	A	241	PRO	0	-0.027	-0.013	25.430	-0.249	-0.249	0.000	0.000	0.000	0.000
118	A	242	ALA	0	0.001	0.017	24.489	0.231	0.231	0.000	0.000	0.000	0.000
119	A	243	THR	0	-0.049	-0.043	26.548	0.186	0.186	0.000	0.000	0.000	0.000
120	A	244	ILE	0	-0.069	-0.023	25.548	0.054	0.054	0.000	0.000	0.000	0.000
121	A	245	GLN	0	-0.004	-0.028	29.109	0.373	0.373	0.000	0.000	0.000	0.000
122	A	246	GLN	0	0.040	0.050	31.754	-0.281	-0.281	0.000	0.000	0.000	0.000
123	A	247	LYS	1	0.900	0.945	31.759	8.652	8.652	0.000	0.000	0.000	0.000
124	A	248	SER	0	0.083	0.049	33.700	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	249	ASP	-1	-0.918	-0.959	29.745	-9.069	-9.069	0.000	0.000	0.000	0.000
126	A	250	ALA	0	-0.040	-0.022	26.905	0.043	0.043	0.000	0.000	0.000	0.000
127	A	251	LYS	1	0.902	0.956	25.122	9.622	9.622	0.000	0.000	0.000	0.000
128	A	252	TRP	0	-0.004	-0.004	19.561	-0.201	-0.201	0.000	0.000	0.000	0.000
129	A	253	ARG	1	0.838	0.945	20.895	10.993	10.993	0.000	0.000	0.000	0.000
130	A	254	GLU	-1	-0.853	-0.934	13.370	-16.392	-16.392	0.000	0.000	0.000	0.000
131	A	255	ILE	0	-0.066	-0.036	16.370	0.721	0.721	0.000	0.000	0.000	0.000
132	A	256	SER	0	0.042	0.009	13.561	-1.204	-1.204	0.000	0.000	0.000	0.000
133	A	257	HIS	0	-0.029	-0.004	13.628	1.609	1.609	0.000	0.000	0.000	0.000
134	A	258	THR	0	0.000	0.008	12.233	-1.495	-1.495	0.000	0.000	0.000	0.000
135	A	259	PHE	0	-0.009	0.002	13.142	1.418	1.418	0.000	0.000	0.000	0.000
136	A	260	ILE	0	0.019	-0.022	13.804	-1.619	-1.619	0.000	0.000	0.000	0.000
137	A	261	ASP	-1	-0.929	-0.958	16.280	-14.692	-14.692	0.000	0.000	0.000	0.000
138	A	262	TYR	0	-0.054	-0.047	12.139	0.731	0.731	0.000	0.000	0.000	0.000
139	A	263	GLY	0	-0.020	0.000	18.531	0.548	0.548	0.000	0.000	0.000	0.000
140	A	264	PRO	0	-0.024	-0.023	17.256	-0.978	-0.978	0.000	0.000	0.000	0.000
141	A	265	GLY	0	-0.019	-0.021	16.800	0.547	0.547	0.000	0.000	0.000	0.000
142	A	266	VAL	0	-0.014	-0.011	12.286	-0.211	-0.211	0.000	0.000	0.000	0.000
143	A	267	ARG	1	0.754	0.861	12.004	19.481	19.481	0.000	0.000	0.000	0.000
144	A	268	PHE	0	0.030	0.020	11.055	-2.656	-2.656	0.000	0.000	0.000	0.000
145	A	269	VAL	0	-0.008	0.000	10.450	1.354	1.354	0.000	0.000	0.000	0.000
146	A	270	ARG	1	0.907	0.969	12.641	15.651	15.651	0.000	0.000	0.000	0.000
147	A	271	PHE	0	-0.010	-0.009	12.958	0.604	0.604	0.000	0.000	0.000	0.000
148	A	272	GLU	-1	-0.825	-0.914	15.145	-13.722	-13.722	0.000	0.000	0.000	0.000
149	A	273	HIS	0	-0.050	-0.047	16.727	0.216	0.216	0.000	0.000	0.000	0.000
150	A	274	GLY	0	0.062	0.034	20.098	0.039	0.039	0.000	0.000	0.000	0.000
151	A	275	GLY	0	0.003	-0.007	23.002	0.128	0.128	0.000	0.000	0.000	0.000
152	A	276	VAL	0	-0.052	-0.013	26.360	-0.291	-0.291	0.000	0.000	0.000	0.000
153	A	277	ASP	-1	-0.888	-0.949	28.557	-9.847	-9.847	0.000	0.000	0.000	0.000
154	A	278	THR	0	0.016	0.006	30.316	0.192	0.192	0.000	0.000	0.000	0.000
155	A	279	HIS	0	-0.006	-0.002	33.994	-0.098	-0.098	0.000	0.000	0.000	0.000
156	A	280	TYR	0	-0.038	-0.024	36.943	0.288	0.288	0.000	0.000	0.000	0.000
157	A	281	TRP	0	0.009	0.018	34.881	-0.165	-0.165	0.000	0.000	0.000	0.000
158	A	282	ALA	0	0.002	-0.009	37.597	0.210	0.210	0.000	0.000	0.000	0.000
159	A	283	GLY	0	-0.029	-0.008	38.153	0.087	0.087	0.000	0.000	0.000	0.000
160	A	284	TRP	0	-0.050	-0.026	32.732	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	285	TYR	0	0.068	0.029	30.645	-0.080	-0.080	0.000	0.000	0.000	0.000
162	A	286	GLY	0	0.102	0.053	28.216	-0.096	-0.096	0.000	0.000	0.000	0.000
163	A	287	PRO	0	-0.055	-0.002	23.574	0.297	0.297	0.000	0.000	0.000	0.000
164	A	288	ARG	1	0.897	0.959	22.481	10.806	10.806	0.000	0.000	0.000	0.000
165	A	289	VAL	0	-0.006	-0.009	18.100	0.050	0.050	0.000	0.000	0.000	0.000
166	A	290	THR	0	-0.010	-0.038	15.774	-0.263	-0.263	0.000	0.000	0.000	0.000
167	A	291	ASN	0	0.006	-0.016	10.693	-0.776	-0.776	0.000	0.000	0.000	0.000
168	A	292	SER	0	-0.023	-0.003	11.428	-0.278	-0.278	0.000	0.000	0.000	0.000
169	A	293	SER	0	-0.035	-0.035	6.938	-1.310	-1.310	0.000	0.000	0.000	0.000
170	A	294	VAL	0	0.050	0.028	7.415	2.295	2.295	0.000	0.000	0.000	0.000
171	A	295	TRP	0	-0.034	-0.015	3.077	-4.309	-3.638	0.028	-0.188	-0.511	-0.001
172	A	296	VAL	0	0.017	0.011	4.802	5.222	5.222	0.000	0.000	0.000	0.000
173	A	297	GLU	-1	-0.908	-0.976	5.194	-31.490	-31.435	-0.001	-0.003	-0.051	0.000
174	A	298	PRO	0	-0.062	-0.014	5.377	0.814	0.814	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:125:ARG)