FMO DATABASE

FMODB ID: 399VL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1905494.405299
FMO2-HF: Nuclear repulsion	1835168.689113
FMO2-HF: Total energy	-70325.716186
FMO2-MP2: Total energy	-70533.783991

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.
-356.012	-354.574	36.513	-17.015	-20.937	-0.193

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 : 0.781 / q_NPA : 0.866

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	0.020	0.007	2.224	-7.217	-3.445	2.007	-1.893	-3.887	-0.009
4	A	128	LEU	0	-0.060	-0.009	4.057	3.764	3.983	0.001	-0.023	-0.197	0.000
5	A	129	ARG	1	0.780	0.851	7.141	22.943	22.943	0.000	0.000	0.000	0.000
6	A	130	ASN	0	-0.026	-0.029	9.102	1.755	1.755	0.000	0.000	0.000	0.000
7	A	131	PRO	0	0.024	0.010	8.260	1.631	1.631	0.000	0.000	0.000	0.000
8	A	132	CYS	0	-0.079	-0.042	11.361	0.853	0.853	0.000	0.000	0.000	0.000
9	A	133	GLY	0	0.066	0.050	14.345	1.058	1.058	0.000	0.000	0.000	0.000
10	A	134	GLU	-1	-0.874	-0.947	13.040	-15.374	-15.374	0.000	0.000	0.000	0.000
11	A	135	GLU	-1	-0.873	-0.918	11.482	-22.757	-22.757	0.000	0.000	0.000	0.000
12	A	136	ASP	-1	-0.860	-0.929	15.896	-13.264	-13.264	0.000	0.000	0.000	0.000
13	A	137	LEU	0	-0.012	-0.020	17.906	-0.666	-0.666	0.000	0.000	0.000	0.000
14	A	138	GLU	-1	-0.797	-0.860	15.667	-19.440	-19.440	0.000	0.000	0.000	0.000
15	A	139	GLY	0	0.000	-0.024	13.489	-0.854	-0.854	0.000	0.000	0.000	0.000
16	A	140	TRP	0	-0.084	-0.043	12.545	-0.856	-0.856	0.000	0.000	0.000	0.000
17	A	141	SER	0	-0.017	0.001	16.327	0.969	0.969	0.000	0.000	0.000	0.000
18	A	142	LEU	0	0.002	0.000	19.100	0.048	0.048	0.000	0.000	0.000	0.000
19	A	143	ASP	-1	-0.762	-0.883	22.012	-11.888	-11.888	0.000	0.000	0.000	0.000
20	A	144	VAL	0	-0.001	-0.012	25.234	0.117	0.117	0.000	0.000	0.000	0.000
21	A	145	ASN	0	-0.048	-0.017	28.113	0.232	0.232	0.000	0.000	0.000	0.000
22	A	146	GLY	0	0.022	0.020	25.821	0.157	0.157	0.000	0.000	0.000	0.000
23	A	147	GLY	0	0.017	-0.009	24.785	-0.255	-0.255	0.000	0.000	0.000	0.000
24	A	148	ASP	-1	-0.881	-0.933	25.854	-10.149	-10.149	0.000	0.000	0.000	0.000
25	A	149	GLY	0	-0.011	-0.002	26.756	0.248	0.248	0.000	0.000	0.000	0.000
26	A	150	TRP	0	-0.057	-0.038	21.378	-0.143	-0.143	0.000	0.000	0.000	0.000
27	A	151	LYS	1	0.913	0.957	24.266	10.847	10.847	0.000	0.000	0.000	0.000
28	A	152	VAL	0	0.000	0.008	19.687	-0.414	-0.414	0.000	0.000	0.000	0.000
29	A	153	GLU	-1	-0.920	-0.946	21.843	-10.255	-10.255	0.000	0.000	0.000	0.000
30	A	154	GLU	-1	-0.899	-0.965	20.741	-12.804	-12.804	0.000	0.000	0.000	0.000
31	A	155	LEU	0	-0.085	-0.021	18.015	0.592	0.592	0.000	0.000	0.000	0.000
32	A	156	SER	0	0.028	0.009	21.959	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	157	ARG	1	0.979	0.962	23.469	9.707	9.707	0.000	0.000	0.000	0.000
34	A	158	ASP	-1	-0.833	-0.905	23.797	-9.682	-9.682	0.000	0.000	0.000	0.000
35	A	159	GLN	0	0.072	0.028	22.519	-0.160	-0.160	0.000	0.000	0.000	0.000
36	A	160	ARG	1	0.893	0.959	18.117	12.173	12.173	0.000	0.000	0.000	0.000
37	A	161	LYS	1	0.797	0.891	19.321	9.416	9.416	0.000	0.000	0.000	0.000
38	A	162	GLU	-1	-0.839	-0.910	20.632	-11.024	-11.024	0.000	0.000	0.000	0.000
39	A	163	PHE	0	0.036	0.025	15.125	-0.273	-0.273	0.000	0.000	0.000	0.000
40	A	164	PRO	0	0.002	0.005	12.264	0.368	0.368	0.000	0.000	0.000	0.000
41	A	165	ASN	0	-0.014	-0.015	9.933	0.168	0.168	0.000	0.000	0.000	0.000
42	A	166	ASP	-1	-0.852	-0.925	13.680	-14.686	-14.686	0.000	0.000	0.000	0.000
43	A	167	GLN	0	-0.015	-0.019	10.898	0.035	0.035	0.000	0.000	0.000	0.000
44	A	168	VAL	0	0.045	0.038	12.394	-0.352	-0.352	0.000	0.000	0.000	0.000
45	A	169	LYS	1	0.787	0.888	13.828	17.408	17.408	0.000	0.000	0.000	0.000
46	A	170	LYS	1	0.875	0.951	16.410	15.161	15.161	0.000	0.000	0.000	0.000
47	A	171	TYR	0	-0.002	0.004	17.122	-0.307	-0.307	0.000	0.000	0.000	0.000
48	A	172	PHE	0	0.071	0.048	15.122	0.633	0.633	0.000	0.000	0.000	0.000
49	A	173	VAL	0	-0.037	-0.034	20.556	0.263	0.263	0.000	0.000	0.000	0.000
50	A	174	THR	0	0.008	0.015	24.211	0.008	0.008	0.000	0.000	0.000	0.000
51	A	175	SER	0	-0.031	-0.047	26.074	0.342	0.342	0.000	0.000	0.000	0.000
52	A	176	TYR	0	0.014	-0.001	29.035	0.511	0.511	0.000	0.000	0.000	0.000
53	A	177	TYR	0	-0.042	-0.039	29.067	-0.294	-0.294	0.000	0.000	0.000	0.000
54	A	178	THR	0	-0.002	0.006	29.124	-0.200	-0.200	0.000	0.000	0.000	0.000
55	A	179	CYS	0	-0.057	0.004	25.758	-0.174	-0.174	0.000	0.000	0.000	0.000
56	A	180	ARG	1	0.794	0.865	21.788	13.207	13.207	0.000	0.000	0.000	0.000
57	A	181	LYS	1	0.821	0.940	15.971	17.486	17.486	0.000	0.000	0.000	0.000
58	A	182	ALA	0	0.004	-0.008	16.938	-0.166	-0.166	0.000	0.000	0.000	0.000
59	A	183	GLN	0	0.007	0.008	9.989	-2.621	-2.621	0.000	0.000	0.000	0.000
60	A	184	VAL	0	0.007	-0.008	13.152	0.680	0.680	0.000	0.000	0.000	0.000
61	A	185	ILE	0	0.008	0.016	6.916	-0.589	-0.589	0.000	0.000	0.000	0.000
62	A	186	ASP	-1	-0.800	-0.900	8.755	-29.368	-29.368	0.000	0.000	0.000	0.000
63	A	187	LEU	0	-0.005	-0.014	6.408	-6.323	-6.323	0.000	0.000	0.000	0.000
64	A	188	GLN	0	0.029	0.012	5.787	-6.691	-6.691	0.000	0.000	0.000	0.000
65	A	189	ALA	0	-0.051	-0.025	6.788	-2.390	-2.390	0.000	0.000	0.000	0.000
66	A	190	GLU	-1	-0.888	-0.938	1.921	-114.883	-113.408	12.072	-6.393	-7.154	-0.072
67	A	191	GLY	0	-0.019	-0.005	1.832	-47.019	-51.291	15.972	-6.470	-5.231	-0.089
68	A	192	TYR	0	-0.056	-0.034	2.077	-11.141	-11.165	6.461	-2.144	-4.292	-0.023
69	A	193	TRP	0	0.035	0.013	5.865	3.107	3.107	0.000	0.000	0.000	0.000
70	A	194	GLU	-1	-0.818	-0.907	9.230	-19.006	-19.006	0.000	0.000	0.000	0.000
71	A	195	GLU	-1	-0.899	-0.927	12.625	-17.358	-17.358	0.000	0.000	0.000	0.000
72	A	196	LEU	0	-0.048	-0.005	7.334	0.499	0.499	0.000	0.000	0.000	0.000
73	A	197	LEU	0	0.005	-0.006	8.495	0.435	0.435	0.000	0.000	0.000	0.000
74	A	198	ASP	-1	-0.759	-0.846	11.848	-18.303	-18.303	0.000	0.000	0.000	0.000
75	A	199	THR	0	-0.051	-0.045	15.173	1.409	1.409	0.000	0.000	0.000	0.000
76	A	200	THR	0	-0.081	-0.042	12.275	0.750	0.750	0.000	0.000	0.000	0.000
77	A	201	GLN	0	-0.081	-0.023	13.712	1.126	1.126	0.000	0.000	0.000	0.000
78	A	202	PRO	0	-0.002	0.026	9.063	0.475	0.475	0.000	0.000	0.000	0.000
79	A	203	ALA	0	0.039	0.008	11.037	-0.561	-0.561	0.000	0.000	0.000	0.000
80	A	204	ILE	0	0.024	0.019	9.391	-2.627	-2.627	0.000	0.000	0.000	0.000
81	A	205	VAL	0	-0.035	0.002	8.310	2.987	2.987	0.000	0.000	0.000	0.000
82	A	206	VAL	0	-0.017	-0.017	9.380	-2.405	-2.405	0.000	0.000	0.000	0.000
83	A	207	LYS	1	0.854	0.912	9.908	20.917	20.917	0.000	0.000	0.000	0.000
84	A	208	ASP	-1	-0.709	-0.796	12.733	-17.998	-17.998	0.000	0.000	0.000	0.000
85	A	209	TRP	0	-0.027	-0.011	13.924	1.176	1.176	0.000	0.000	0.000	0.000
86	A	210	TYR	0	0.009	0.000	17.089	0.318	0.318	0.000	0.000	0.000	0.000
87	A	211	SER	0	-0.004	-0.015	20.631	0.231	0.231	0.000	0.000	0.000	0.000
88	A	212	GLY	0	0.036	0.020	24.138	-0.073	-0.073	0.000	0.000	0.000	0.000
89	A	213	ARG	1	0.826	0.888	26.887	10.241	10.241	0.000	0.000	0.000	0.000
90	A	214	PRO	0	0.001	-0.002	29.381	0.099	0.099	0.000	0.000	0.000	0.000
91	A	215	ASP	-1	-0.894	-0.946	32.228	-7.923	-7.923	0.000	0.000	0.000	0.000
92	A	216	CYS	0	-0.089	-0.034	33.932	0.264	0.264	0.000	0.000	0.000	0.000
93	A	217	GLY	0	0.037	0.017	32.643	-0.202	-0.202	0.000	0.000	0.000	0.000
94	A	218	SER	0	-0.037	-0.029	28.586	0.129	0.129	0.000	0.000	0.000	0.000
95	A	219	LYS	1	0.805	0.908	28.792	9.422	9.422	0.000	0.000	0.000	0.000
96	A	220	TYR	0	-0.043	-0.060	18.402	0.066	0.066	0.000	0.000	0.000	0.000
97	A	221	GLN	0	-0.026	-0.026	23.439	0.712	0.712	0.000	0.000	0.000	0.000
98	A	222	LEU	0	0.041	0.037	16.214	-0.209	-0.209	0.000	0.000	0.000	0.000
99	A	223	THR	0	-0.034	-0.015	18.992	0.971	0.971	0.000	0.000	0.000	0.000
100	A	224	VAL	0	-0.004	0.004	13.809	-0.703	-0.703	0.000	0.000	0.000	0.000
101	A	225	ARG	1	0.834	0.887	16.393	15.272	15.272	0.000	0.000	0.000	0.000
102	A	226	LEU	0	0.015	0.024	12.991	-1.346	-1.346	0.000	0.000	0.000	0.000
103	A	227	LEU	0	-0.019	-0.019	15.119	1.490	1.490	0.000	0.000	0.000	0.000
104	A	228	SER	0	0.060	-0.002	15.356	-1.602	-1.602	0.000	0.000	0.000	0.000
105	A	229	GLU	-1	-0.830	-0.929	14.814	-22.131	-22.131	0.000	0.000	0.000	0.000
106	A	230	ASN	0	-0.127	-0.072	17.323	0.285	0.285	0.000	0.000	0.000	0.000
107	A	231	GLU	-1	-0.971	-0.983	18.553	-15.672	-15.672	0.000	0.000	0.000	0.000
108	A	232	ASP	-1	-0.847	-0.874	20.099	-13.659	-13.659	0.000	0.000	0.000	0.000
109	A	233	VAL	0	-0.040	-0.042	20.008	-0.969	-0.969	0.000	0.000	0.000	0.000
110	A	234	LEU	0	-0.015	0.012	17.460	0.647	0.647	0.000	0.000	0.000	0.000
111	A	235	ALA	0	0.006	0.006	17.957	0.425	0.425	0.000	0.000	0.000	0.000
112	A	236	GLU	-1	-0.807	-0.895	19.102	-14.728	-14.728	0.000	0.000	0.000	0.000
113	A	237	PHE	0	-0.020	-0.005	18.123	0.498	0.498	0.000	0.000	0.000	0.000
114	A	238	GLN	0	-0.027	-0.030	19.936	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	239	PRO	0	-0.023	0.008	21.565	0.549	0.549	0.000	0.000	0.000	0.000
116	A	240	ASP	-1	-0.879	-0.940	24.486	-10.655	-10.655	0.000	0.000	0.000	0.000
117	A	241	PRO	0	-0.008	-0.008	26.473	-0.228	-0.228	0.000	0.000	0.000	0.000
118	A	242	ALA	0	0.015	0.035	24.973	0.391	0.391	0.000	0.000	0.000	0.000
119	A	243	THR	0	-0.033	-0.020	27.085	0.231	0.231	0.000	0.000	0.000	0.000
120	A	244	ILE	0	-0.050	-0.020	26.033	0.041	0.041	0.000	0.000	0.000	0.000
121	A	245	GLN	0	0.016	-0.009	29.780	0.250	0.250	0.000	0.000	0.000	0.000
122	A	246	GLN	0	0.069	0.056	32.230	-0.348	-0.348	0.000	0.000	0.000	0.000
123	A	247	LYS	1	0.850	0.921	31.759	8.582	8.582	0.000	0.000	0.000	0.000
124	A	248	SER	0	0.077	0.049	34.094	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	249	ASP	-1	-0.927	-0.974	29.748	-9.291	-9.291	0.000	0.000	0.000	0.000
126	A	250	ALA	0	-0.007	-0.009	27.049	0.043	0.043	0.000	0.000	0.000	0.000
127	A	251	LYS	1	0.828	0.919	25.300	10.021	10.021	0.000	0.000	0.000	0.000
128	A	252	TRP	0	-0.025	0.001	19.519	-0.154	-0.154	0.000	0.000	0.000	0.000
129	A	253	ARG	1	0.849	0.925	21.305	11.160	11.160	0.000	0.000	0.000	0.000
130	A	254	GLU	-1	-0.783	-0.866	13.698	-17.426	-17.426	0.000	0.000	0.000	0.000
131	A	255	ILE	0	-0.050	-0.030	17.126	0.822	0.822	0.000	0.000	0.000	0.000
132	A	256	SER	0	0.011	-0.002	14.010	-1.217	-1.217	0.000	0.000	0.000	0.000
133	A	257	HIS	0	-0.041	-0.007	14.417	1.799	1.799	0.000	0.000	0.000	0.000
134	A	258	THR	0	0.021	0.000	12.260	-1.363	-1.363	0.000	0.000	0.000	0.000
135	A	259	PHE	0	-0.013	0.013	13.949	1.379	1.379	0.000	0.000	0.000	0.000
136	A	260	ILE	0	0.026	-0.001	14.227	-1.664	-1.664	0.000	0.000	0.000	0.000
137	A	261	ASP	-1	-0.921	-0.968	16.502	-15.076	-15.076	0.000	0.000	0.000	0.000
138	A	262	TYR	0	-0.063	-0.046	11.551	0.871	0.871	0.000	0.000	0.000	0.000
139	A	263	GLY	0	0.009	0.021	18.224	0.290	0.290	0.000	0.000	0.000	0.000
140	A	264	PRO	0	-0.034	-0.022	17.149	-0.999	-0.999	0.000	0.000	0.000	0.000
141	A	265	GLY	0	0.012	-0.005	16.635	0.710	0.710	0.000	0.000	0.000	0.000
142	A	266	VAL	0	-0.037	-0.019	12.434	-0.106	-0.106	0.000	0.000	0.000	0.000
143	A	267	ARG	1	0.701	0.806	11.659	20.018	20.018	0.000	0.000	0.000	0.000
144	A	268	PHE	0	0.013	0.013	10.853	-3.024	-3.024	0.000	0.000	0.000	0.000
145	A	269	VAL	0	0.001	-0.002	10.609	1.329	1.329	0.000	0.000	0.000	0.000
146	A	270	ARG	1	0.879	0.951	12.653	15.550	15.550	0.000	0.000	0.000	0.000
147	A	271	PHE	0	0.019	-0.002	12.546	0.377	0.377	0.000	0.000	0.000	0.000
148	A	272	GLU	-1	-0.785	-0.876	14.565	-14.458	-14.458	0.000	0.000	0.000	0.000
149	A	273	HIS	0	-0.038	-0.028	16.230	0.251	0.251	0.000	0.000	0.000	0.000
150	A	274	GLY	0	0.053	0.021	19.370	0.078	0.078	0.000	0.000	0.000	0.000
151	A	275	GLY	0	0.012	-0.004	22.369	0.139	0.139	0.000	0.000	0.000	0.000
152	A	276	VAL	0	-0.041	-0.009	25.814	-0.296	-0.296	0.000	0.000	0.000	0.000
153	A	277	ASP	-1	-0.850	-0.941	28.086	-9.960	-9.960	0.000	0.000	0.000	0.000
154	A	278	THR	0	0.004	-0.008	29.834	0.214	0.214	0.000	0.000	0.000	0.000
155	A	279	HIS	0	0.001	0.017	33.607	-0.102	-0.102	0.000	0.000	0.000	0.000
156	A	280	TYR	0	-0.040	-0.019	36.620	0.331	0.331	0.000	0.000	0.000	0.000
157	A	281	TRP	0	0.018	0.025	34.901	-0.162	-0.162	0.000	0.000	0.000	0.000
158	A	282	ALA	0	0.017	-0.007	37.143	0.213	0.213	0.000	0.000	0.000	0.000
159	A	283	GLY	0	-0.037	-0.010	38.012	0.044	0.044	0.000	0.000	0.000	0.000
160	A	284	TRP	0	-0.008	-0.018	32.778	-0.136	-0.136	0.000	0.000	0.000	0.000
161	A	285	TYR	0	0.060	0.021	30.921	-0.095	-0.095	0.000	0.000	0.000	0.000
162	A	286	GLY	0	0.069	0.043	28.145	-0.121	-0.121	0.000	0.000	0.000	0.000
163	A	287	PRO	0	-0.027	-0.003	23.575	0.286	0.286	0.000	0.000	0.000	0.000
164	A	288	ARG	1	0.823	0.937	22.408	11.265	11.265	0.000	0.000	0.000	0.000
165	A	289	VAL	0	0.009	-0.013	18.167	0.069	0.069	0.000	0.000	0.000	0.000
166	A	290	THR	0	0.020	-0.016	15.648	-0.262	-0.262	0.000	0.000	0.000	0.000
167	A	291	ASN	0	-0.019	-0.023	10.921	-0.648	-0.648	0.000	0.000	0.000	0.000
168	A	292	SER	0	-0.029	-0.006	11.446	-0.357	-0.357	0.000	0.000	0.000	0.000
169	A	293	SER	0	-0.037	-0.038	7.788	-1.384	-1.384	0.000	0.000	0.000	0.000
170	A	294	VAL	0	0.021	0.012	7.186	2.571	2.571	0.000	0.000	0.000	0.000
171	A	295	TRP	0	-0.055	-0.037	3.859	-4.795	-4.527	0.000	-0.092	-0.176	0.000
172	A	296	VAL	0	0.015	0.007	5.040	4.861	4.861	0.000	0.000	0.000	0.000
173	A	297	GLU	-1	-0.885	-0.934	5.792	-31.184	-31.184	0.000	0.000	0.000	0.000
174	A	298	PRO	0	-0.049	-0.014	6.132	0.313	0.313	0.000	0.000	0.000	0.000

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