FMO DATABASE

FMODB ID: ZZ78N

Calculation Name: 2GF0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate

Ligand 3-letter code: GDP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GF0

Chain ID: A

ChEMBL ID:

UniProt ID: O95057

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	173
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1845894.97866
FMO2-HF: Nuclear repulsion	1776532.422761
FMO2-HF: Total energy	-69362.555899
FMO2-MP2: Total energy	-69561.22009

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:GLN)

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

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.
-5.465	-5.588	8.308	-3.928	-4.257	-0.042

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.918

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	ASN	0	0.059	0.020	1.900	-15.419	-15.711	8.309	-3.900	-4.117	-0.042
4	A	7	ASP	-1	-0.783	-0.874	4.385	-31.021	-30.852	-0.001	-0.028	-0.140	0.000
5	A	8	TYR	0	0.019	-0.015	6.517	-0.499	-0.499	0.000	0.000	0.000	0.000
6	A	9	ARG	1	0.840	0.912	5.864	31.445	31.445	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.069	0.043	11.632	0.792	0.792	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.024	-0.006	15.445	-0.204	-0.204	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.018	0.016	17.908	0.491	0.491	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.004	0.014	20.231	0.171	0.171	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.085	0.023	24.128	0.141	0.141	0.000	0.000	0.000	0.000
12	A	15	ALA	0	0.052	0.049	27.931	-0.154	-0.154	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.006	-0.002	30.355	-0.279	-0.279	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.021	0.002	32.346	0.159	0.159	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.006	0.003	29.488	0.154	0.154	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.025	0.021	30.304	0.000	0.000	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.838	0.938	24.936	10.783	10.783	0.000	0.000	0.000	0.000
18	A	21	SER	0	0.056	-0.015	24.826	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.054	-0.026	25.889	-0.147	-0.147	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.015	0.016	25.324	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	24	VAL	0	0.023	0.018	20.203	-0.280	-0.280	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.022	-0.013	22.581	-0.430	-0.430	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.836	0.930	24.787	10.104	10.104	0.000	0.000	0.000	0.000
24	A	27	PHE	0	-0.043	-0.026	18.588	0.073	0.073	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.025	0.011	18.863	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.924	0.958	21.481	13.736	13.736	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.022	0.037	24.289	0.382	0.382	0.000	0.000	0.000	0.000
28	A	31	THR	0	-0.048	-0.015	26.828	0.664	0.664	0.000	0.000	0.000	0.000
29	A	32	PHE	0	0.005	-0.003	28.768	-0.090	-0.090	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.814	0.873	27.383	10.351	10.351	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.829	-0.925	30.014	-8.926	-8.926	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.029	-0.012	31.642	-0.299	-0.299	0.000	0.000	0.000	0.000
33	A	36	TYR	0	0.001	-0.003	34.124	0.074	0.074	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.015	0.016	27.725	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.042	0.024	28.357	0.055	0.055	0.000	0.000	0.000	0.000
36	A	39	THR	0	-0.021	-0.004	28.254	-0.316	-0.316	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.011	-0.011	23.229	0.246	0.246	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.910	-0.942	18.455	-14.433	-14.433	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.842	-0.904	19.568	-14.004	-14.004	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.054	-0.038	13.270	-0.370	-0.370	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.052	-0.016	16.235	-0.357	-0.357	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.906	0.951	9.575	26.787	26.787	0.000	0.000	0.000	0.000
43	A	46	GLN	0	0.038	0.019	14.102	1.293	1.293	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.049	-0.021	12.815	-1.677	-1.677	0.000	0.000	0.000	0.000
45	A	48	ILE	0	0.018	0.005	12.462	1.628	1.628	0.000	0.000	0.000	0.000
46	A	49	SER	0	0.020	-0.009	12.952	-2.608	-2.608	0.000	0.000	0.000	0.000
47	A	50	CYS	0	-0.056	-0.034	10.449	0.163	0.163	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.803	-0.899	10.617	-26.148	-26.148	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.885	0.933	12.271	16.658	16.658	0.000	0.000	0.000	0.000
50	A	53	SER	0	0.011	0.017	8.977	0.402	0.402	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.038	0.027	9.895	1.802	1.802	0.000	0.000	0.000	0.000
52	A	55	CYS	0	-0.083	-0.036	7.589	-4.106	-4.106	0.000	0.000	0.000	0.000
53	A	56	THR	0	-0.050	-0.020	8.080	3.088	3.088	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.052	0.043	9.724	-1.148	-1.148	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.058	-0.067	8.637	2.358	2.358	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.031	0.013	12.477	0.430	0.430	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.016	-0.018	15.416	0.104	0.104	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.805	-0.886	17.324	-11.816	-11.816	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.002	-0.014	20.747	0.324	0.324	0.000	0.000	0.000	0.000
60	A	63	THR	0	0.009	-0.009	22.764	0.291	0.291	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.002	-0.001	25.518	0.444	0.444	0.000	0.000	0.000	0.000
62	A	65	SER	0	0.014	0.003	27.361	-0.213	-0.213	0.000	0.000	0.000	0.000
63	A	66	HIS	0	-0.001	0.004	28.804	0.149	0.149	0.000	0.000	0.000	0.000
64	A	67	GLN	0	-0.068	-0.038	20.526	0.152	0.152	0.000	0.000	0.000	0.000
65	A	68	PHE	0	0.065	0.021	24.889	0.127	0.127	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.083	0.026	24.510	-0.492	-0.492	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.030	-0.008	22.967	-0.301	-0.301	0.000	0.000	0.000	0.000
68	A	71	MET	0	0.019	0.009	18.697	-0.535	-0.535	0.000	0.000	0.000	0.000
69	A	72	GLN	0	0.038	0.045	19.879	-0.581	-0.581	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.991	0.998	20.456	11.059	11.059	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.035	-0.024	16.289	-0.673	-0.673	0.000	0.000	0.000	0.000
72	A	75	SER	0	-0.013	-0.019	15.748	-1.165	-1.165	0.000	0.000	0.000	0.000
73	A	76	ILE	0	0.013	0.008	16.088	-0.827	-0.827	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.063	-0.027	15.165	-0.747	-0.747	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.933	0.951	11.585	17.631	17.631	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.009	0.020	11.412	-1.627	-1.627	0.000	0.000	0.000	0.000
77	A	80	HIS	0	-0.057	-0.029	7.720	0.332	0.332	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.072	0.048	13.390	0.626	0.626	0.000	0.000	0.000	0.000
79	A	82	PHE	0	-0.025	-0.022	16.625	-0.261	-0.261	0.000	0.000	0.000	0.000
80	A	83	ILE	0	0.022	0.020	19.760	0.403	0.403	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.017	-0.011	22.553	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	85	VAL	0	0.004	-0.004	25.535	0.299	0.299	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.043	0.023	28.109	0.086	0.086	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.031	-0.016	31.849	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.030	0.018	34.669	0.132	0.132	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.017	-0.013	37.492	0.198	0.198	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.019	-0.003	37.281	0.078	0.078	0.000	0.000	0.000	0.000
88	A	91	LYS	1	1.001	1.011	37.330	6.896	6.896	0.000	0.000	0.000	0.000
89	A	92	GLN	0	0.002	0.004	37.408	0.017	0.017	0.000	0.000	0.000	0.000
90	A	93	SER	0	-0.054	-0.049	33.710	-0.289	-0.289	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.009	0.000	32.832	-0.329	-0.329	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.883	-0.947	33.548	-7.728	-7.728	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.925	-0.979	32.284	-8.859	-8.859	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.051	-0.015	27.730	-0.339	-0.339	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.019	0.022	29.388	-0.257	-0.257	0.000	0.000	0.000	0.000
96	A	99	PRO	0	-0.059	-0.045	30.186	-0.154	-0.154	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.005	0.001	23.696	-0.205	-0.205	0.000	0.000	0.000	0.000
98	A	101	TYR	0	0.013	0.007	25.253	-0.375	-0.375	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.967	0.987	26.134	8.772	8.772	0.000	0.000	0.000	0.000
100	A	103	LEU	0	-0.035	-0.016	23.566	-0.150	-0.150	0.000	0.000	0.000	0.000
101	A	104	ILE	0	0.016	-0.002	20.800	-0.427	-0.427	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.018	0.016	22.046	-0.389	-0.389	0.000	0.000	0.000	0.000
103	A	106	GLN	0	-0.045	-0.033	24.171	-0.107	-0.107	0.000	0.000	0.000	0.000
104	A	107	ILE	0	-0.087	-0.043	18.799	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.814	0.915	14.706	16.495	16.495	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.008	0.036	20.194	-0.211	-0.211	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.046	0.011	22.627	0.702	0.702	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.047	-0.032	22.619	-0.534	-0.534	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.937	-0.976	23.504	-10.661	-10.661	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.906	-0.937	19.732	-13.180	-13.180	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.122	-0.070	16.806	-1.133	-1.133	0.000	0.000	0.000	0.000
112	A	115	PRO	0	0.011	0.025	17.028	0.714	0.714	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.009	0.001	19.714	-0.281	-0.281	0.000	0.000	0.000	0.000
114	A	117	MET	0	0.001	0.021	22.552	0.502	0.502	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.019	0.000	24.790	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	119	VAL	0	0.000	-0.022	26.078	0.033	0.033	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.061	0.032	29.046	0.112	0.112	0.000	0.000	0.000	0.000
118	A	121	ASN	0	-0.009	-0.023	30.383	0.063	0.063	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.884	0.943	32.421	8.736	8.736	0.000	0.000	0.000	0.000
120	A	123	CYS	0	0.024	0.016	35.133	0.136	0.136	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.866	-0.907	36.688	-8.326	-8.326	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.964	-0.976	39.151	-7.403	-7.403	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.010	-0.015	41.156	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	127	GLN	0	-0.049	-0.019	44.233	0.087	0.087	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.778	0.836	38.159	7.697	7.697	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.859	-0.921	41.142	-7.076	-7.076	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.022	-0.003	37.345	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.877	-0.925	40.134	-7.122	-7.122	0.000	0.000	0.000	0.000
129	A	132	THR	0	-0.059	-0.071	36.914	-0.073	-0.073	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.943	0.968	37.803	6.979	6.979	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.851	-0.909	39.601	-7.324	-7.324	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.004	0.001	34.509	-0.123	-0.123	0.000	0.000	0.000	0.000
133	A	136	GLN	0	-0.020	-0.012	34.447	-0.042	-0.042	0.000	0.000	0.000	0.000
134	A	137	ALA	0	0.026	0.019	35.275	-0.144	-0.144	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.000	-0.003	32.903	-0.083	-0.083	0.000	0.000	0.000	0.000
136	A	139	ALA	0	0.005	-0.009	30.831	-0.161	-0.161	0.000	0.000	0.000	0.000
137	A	140	GLN	0	-0.029	-0.014	31.378	-0.220	-0.220	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.915	-0.951	33.401	-8.170	-8.170	0.000	0.000	0.000	0.000
139	A	142	TRP	0	-0.075	-0.056	29.245	-0.235	-0.235	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.919	0.981	29.062	9.261	9.261	0.000	0.000	0.000	0.000
141	A	144	CYS	0	-0.059	-0.006	26.150	-0.307	-0.307	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.046	0.030	25.532	0.322	0.322	0.000	0.000	0.000	0.000
143	A	146	PHE	0	0.012	-0.027	27.459	0.080	0.080	0.000	0.000	0.000	0.000
144	A	147	MET	0	-0.011	0.006	27.499	-0.107	-0.107	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.738	-0.806	30.484	-8.241	-8.241	0.000	0.000	0.000	0.000
146	A	149	THR	0	0.019	-0.012	28.266	-0.186	-0.186	0.000	0.000	0.000	0.000
147	A	150	SER	0	-0.023	-0.037	31.733	0.204	0.204	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.018	0.002	29.763	-0.129	-0.129	0.000	0.000	0.000	0.000
149	A	152	LYS	1	0.900	0.964	30.899	8.094	8.094	0.000	0.000	0.000	0.000
150	A	153	MET	0	0.037	0.002	34.218	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.022	-0.016	28.952	-0.331	-0.331	0.000	0.000	0.000	0.000
152	A	155	TYR	0	0.047	0.031	30.946	-0.188	-0.188	0.000	0.000	0.000	0.000
153	A	156	ASN	0	0.035	-0.002	29.642	-0.104	-0.104	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.012	0.005	25.745	-0.356	-0.356	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.846	0.925	24.303	11.852	11.852	0.000	0.000	0.000	0.000
156	A	159	GLU	-1	-0.836	-0.923	23.809	-11.493	-11.493	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.001	0.007	23.234	-0.274	-0.274	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.002	-0.015	18.610	-0.342	-0.342	0.000	0.000	0.000	0.000
159	A	162	GLN	0	0.037	0.026	19.826	-0.964	-0.964	0.000	0.000	0.000	0.000
160	A	163	GLU	-1	-0.869	-0.926	21.389	-12.381	-12.381	0.000	0.000	0.000	0.000
161	A	164	LEU	0	-0.042	-0.032	18.359	-0.265	-0.265	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.049	-0.040	14.963	-0.673	-0.673	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.025	-0.030	18.054	-0.523	-0.523	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.000	0.006	20.857	0.222	0.222	0.000	0.000	0.000	0.000
165	A	168	GLU	-1	-0.807	-0.830	14.234	-18.565	-18.565	0.000	0.000	0.000	0.000
166	A	169	THR	0	0.028	0.011	17.723	-0.180	-0.180	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.777	0.851	13.762	18.235	18.235	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.827	0.891	7.257	28.972	28.972	0.000	0.000	0.000	0.000
169	A	172	ASN	0	-0.022	0.003	13.761	1.341	1.341	0.000	0.000	0.000	0.000
170	A	173	MET	0	-0.001	-0.002	12.936	-2.174	-2.174	0.000	0.000	0.000	0.000
171	A	174	SER	0	-0.026	-0.018	15.738	1.305	1.305	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.017	-0.028	17.080	-1.114	-1.114	0.000	0.000	0.000	0.000
173	A	176	ASN	-1	-0.903	-0.895	19.128	-16.496	-16.496	0.000	0.000	0.000	0.000

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