FMO DATABASE

FMODB ID: JQNV9

Calculation Name: 5XI8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XI8

Chain ID: A

ChEMBL ID:

UniProt ID: P66948

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	175
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1674983.931136
FMO2-HF: Nuclear repulsion	1607632.85157
FMO2-HF: Total energy	-67351.079566
FMO2-MP2: Total energy	-67550.35255

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:308:GLY)

Summations of interaction energy for fragment #1(A:308:GLY)

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.
-0.458	1.819	0.68	-1.108	-1.848	0.003

Interaction energy analysis for fragmet #1(A:308:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.009

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	310	ALA	0	0.054	0.030	3.864	0.193	1.177	-0.001	-0.426	-0.557	0.001
4	A	311	ALA	0	0.000	0.001	2.371	-1.380	-0.587	0.682	-0.575	-0.900	0.002
5	A	312	GLN	0	0.018	0.021	3.977	-0.333	0.095	0.000	-0.101	-0.327	0.000
6	A	313	TYR	0	0.048	-0.001	5.837	0.452	0.452	0.000	0.000	0.000	0.000
7	A	314	GLY	0	0.038	0.022	7.706	0.124	0.124	0.000	0.000	0.000	0.000
8	A	315	ARG	1	0.902	0.937	4.110	1.024	1.096	-0.001	-0.006	-0.064	0.000
9	A	316	ALA	0	-0.002	-0.001	9.762	0.048	0.048	0.000	0.000	0.000	0.000
10	A	317	LEU	0	0.015	0.011	11.807	0.051	0.051	0.000	0.000	0.000	0.000
11	A	318	GLN	0	0.022	0.017	12.866	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	319	ALA	0	-0.052	-0.027	13.803	0.014	0.014	0.000	0.000	0.000	0.000
13	A	320	MET	0	-0.012	0.004	15.616	0.003	0.003	0.000	0.000	0.000	0.000
14	A	321	GLU	-1	-0.943	-0.962	17.415	0.013	0.013	0.000	0.000	0.000	0.000
15	A	322	ALA	0	-0.063	-0.026	18.426	0.011	0.011	0.000	0.000	0.000	0.000
16	A	323	ASN	0	-0.007	-0.023	20.175	0.004	0.004	0.000	0.000	0.000	0.000
17	A	324	LYS	1	0.936	0.987	17.981	0.107	0.107	0.000	0.000	0.000	0.000
18	A	325	TYR	0	0.045	0.014	17.995	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	326	ASP	-1	-0.832	-0.914	18.331	-0.252	-0.252	0.000	0.000	0.000	0.000
20	A	327	GLU	-1	-0.859	-0.908	14.212	-0.356	-0.356	0.000	0.000	0.000	0.000
21	A	328	ALA	0	0.021	0.019	13.791	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	329	ARG	1	0.778	0.874	13.714	0.149	0.149	0.000	0.000	0.000	0.000
23	A	330	LYS	1	0.748	0.842	14.034	0.236	0.236	0.000	0.000	0.000	0.000
24	A	331	THR	0	-0.061	-0.034	8.618	-0.105	-0.105	0.000	0.000	0.000	0.000
25	A	332	LEU	0	0.003	0.008	9.467	-0.249	-0.249	0.000	0.000	0.000	0.000
26	A	333	GLN	0	0.003	-0.006	11.435	0.003	0.003	0.000	0.000	0.000	0.000
27	A	334	PRO	0	0.001	-0.003	8.731	0.046	0.046	0.000	0.000	0.000	0.000
28	A	335	LEU	0	-0.008	0.003	5.872	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	336	LEU	0	-0.018	-0.012	9.571	0.128	0.128	0.000	0.000	0.000	0.000
30	A	337	ALA	0	-0.011	-0.003	13.039	0.071	0.071	0.000	0.000	0.000	0.000
31	A	338	ALA	0	-0.019	0.002	10.128	0.059	0.059	0.000	0.000	0.000	0.000
32	A	339	GLU	-1	-0.826	-0.880	9.132	-0.410	-0.410	0.000	0.000	0.000	0.000
33	A	340	PRO	0	-0.015	-0.012	13.420	0.023	0.023	0.000	0.000	0.000	0.000
34	A	341	GLY	0	-0.034	-0.023	16.342	0.027	0.027	0.000	0.000	0.000	0.000
35	A	342	ASN	0	-0.020	-0.013	11.408	0.068	0.068	0.000	0.000	0.000	0.000
36	A	343	ALA	0	0.027	-0.003	15.126	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	344	TRP	0	0.075	0.041	13.950	0.003	0.003	0.000	0.000	0.000	0.000
38	A	345	TYR	0	-0.076	-0.058	8.340	-0.103	-0.103	0.000	0.000	0.000	0.000
39	A	346	LEU	0	-0.027	-0.018	14.104	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	347	ASP	-1	-0.862	-0.898	17.731	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	348	LEU	0	0.055	0.029	13.231	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	349	ALA	0	-0.026	-0.026	16.505	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	350	THR	0	-0.053	-0.032	17.905	0.013	0.013	0.000	0.000	0.000	0.000
44	A	351	ASP	-1	-0.850	-0.927	20.088	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	352	ILE	0	-0.008	-0.020	15.680	0.002	0.002	0.000	0.000	0.000	0.000
46	A	353	ASP	-1	-0.815	-0.882	20.303	-0.185	-0.185	0.000	0.000	0.000	0.000
47	A	354	LEU	0	-0.029	-0.006	22.897	0.011	0.011	0.000	0.000	0.000	0.000
48	A	355	GLY	0	0.028	0.031	23.758	0.010	0.010	0.000	0.000	0.000	0.000
49	A	356	GLN	0	-0.021	-0.018	22.216	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	357	ASN	0	-0.005	-0.002	25.825	0.006	0.006	0.000	0.000	0.000	0.000
51	A	358	LYS	1	0.828	0.917	23.271	0.156	0.156	0.000	0.000	0.000	0.000
52	A	359	ALA	0	0.067	0.025	26.322	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	360	ASN	0	0.016	0.000	28.145	0.003	0.003	0.000	0.000	0.000	0.000
54	A	361	GLU	-1	-0.838	-0.910	24.527	-0.122	-0.122	0.000	0.000	0.000	0.000
55	A	362	ALA	0	0.025	0.021	23.578	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	363	ILE	0	0.002	0.006	24.614	0.000	0.000	0.000	0.000	0.000	0.000
57	A	364	ASN	0	-0.013	-0.016	27.368	0.009	0.009	0.000	0.000	0.000	0.000
58	A	365	ARG	1	0.826	0.906	19.069	0.198	0.198	0.000	0.000	0.000	0.000
59	A	366	LEU	0	0.019	0.008	22.124	0.000	0.000	0.000	0.000	0.000	0.000
60	A	367	LYS	1	0.884	0.937	24.326	0.082	0.082	0.000	0.000	0.000	0.000
61	A	368	ASN	0	-0.033	-0.007	23.254	0.017	0.017	0.000	0.000	0.000	0.000
62	A	369	ALA	0	0.025	0.033	21.778	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	370	ARG	1	0.966	0.972	20.235	0.122	0.122	0.000	0.000	0.000	0.000
64	A	371	ASP	-1	-0.842	-0.927	21.499	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	372	LEU	0	-0.007	0.008	23.931	0.009	0.009	0.000	0.000	0.000	0.000
66	A	373	ARG	1	0.806	0.891	25.784	0.067	0.067	0.000	0.000	0.000	0.000
67	A	374	THR	0	0.000	0.002	26.458	0.003	0.003	0.000	0.000	0.000	0.000
68	A	375	ASN	0	0.038	0.024	20.386	0.008	0.008	0.000	0.000	0.000	0.000
69	A	376	PRO	0	0.059	0.016	24.685	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	377	VAL	0	0.052	0.041	20.157	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	378	LEU	0	-0.004	0.010	20.319	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	379	GLN	0	0.004	0.010	23.974	0.001	0.001	0.000	0.000	0.000	0.000
73	A	380	LEU	0	0.037	0.024	25.694	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	381	ASN	0	-0.037	-0.048	21.869	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	382	LEU	0	-0.032	-0.008	25.266	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	383	ALA	0	0.005	0.001	27.688	0.001	0.001	0.000	0.000	0.000	0.000
77	A	384	ASN	0	0.059	0.033	25.778	0.005	0.005	0.000	0.000	0.000	0.000
78	A	385	ALA	0	0.017	0.002	26.470	0.000	0.000	0.000	0.000	0.000	0.000
79	A	386	TYR	0	-0.005	-0.026	28.515	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	387	LEU	0	-0.036	-0.010	32.039	0.002	0.002	0.000	0.000	0.000	0.000
81	A	388	GLN	0	-0.019	-0.013	29.603	0.003	0.003	0.000	0.000	0.000	0.000
82	A	389	GLY	0	-0.034	-0.012	32.124	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	390	GLY	0	-0.010	0.003	32.991	0.001	0.001	0.000	0.000	0.000	0.000
84	A	391	GLN	0	-0.068	-0.042	33.899	0.003	0.003	0.000	0.000	0.000	0.000
85	A	392	PRO	0	0.059	0.019	36.183	0.000	0.000	0.000	0.000	0.000	0.000
86	A	393	GLN	0	0.005	0.009	37.728	0.003	0.003	0.000	0.000	0.000	0.000
87	A	394	GLU	-1	-0.845	-0.927	34.728	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	395	ALA	0	-0.016	0.004	33.630	0.000	0.000	0.000	0.000	0.000	0.000
89	A	396	ALA	0	0.079	0.036	34.654	0.002	0.002	0.000	0.000	0.000	0.000
90	A	397	ASN	0	-0.063	-0.032	36.848	0.005	0.005	0.000	0.000	0.000	0.000
91	A	398	ILE	0	-0.095	-0.041	30.668	0.002	0.002	0.000	0.000	0.000	0.000
92	A	399	LEU	0	0.016	0.007	31.909	0.003	0.003	0.000	0.000	0.000	0.000
93	A	400	ASN	0	-0.042	-0.015	34.744	0.006	0.006	0.000	0.000	0.000	0.000
94	A	401	ARG	1	0.861	0.934	32.514	0.033	0.033	0.000	0.000	0.000	0.000
95	A	402	TYR	0	-0.069	-0.046	27.798	0.002	0.002	0.000	0.000	0.000	0.000
96	A	403	THR	0	0.039	-0.004	32.905	0.004	0.004	0.000	0.000	0.000	0.000
97	A	404	PHE	0	-0.053	-0.014	35.332	0.004	0.004	0.000	0.000	0.000	0.000
98	A	405	ASN	0	-0.095	-0.062	32.694	0.005	0.005	0.000	0.000	0.000	0.000
99	A	406	ASN	0	-0.068	-0.034	29.435	0.006	0.006	0.000	0.000	0.000	0.000
100	A	407	LYS	1	0.867	0.921	32.447	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	408	ASP	-1	-0.809	-0.884	32.746	0.017	0.017	0.000	0.000	0.000	0.000
102	A	409	ASP	-1	-0.778	-0.855	29.629	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	410	SER	0	-0.019	-0.022	31.823	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	411	ASN	0	-0.010	-0.008	28.605	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	412	GLY	0	0.025	0.005	31.110	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	413	TRP	0	-0.012	-0.029	32.530	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	414	ASP	-1	-0.871	-0.926	33.621	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	415	LEU	0	0.007	-0.004	29.493	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	416	LEU	0	-0.040	-0.014	34.209	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	417	ALA	0	-0.006	-0.008	37.106	0.000	0.000	0.000	0.000	0.000	0.000
111	A	418	GLN	0	-0.025	-0.017	34.272	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	419	ALA	0	0.003	-0.001	36.443	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	420	GLU	-1	-0.771	-0.896	38.366	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	421	ALA	0	-0.037	-0.013	41.633	0.001	0.001	0.000	0.000	0.000	0.000
115	A	422	ALA	0	-0.058	-0.024	40.086	0.000	0.000	0.000	0.000	0.000	0.000
116	A	423	LEU	0	-0.041	-0.011	40.559	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	424	ASN	0	-0.070	-0.028	44.058	0.001	0.001	0.000	0.000	0.000	0.000
118	A	425	ASN	0	-0.028	-0.013	43.535	0.002	0.002	0.000	0.000	0.000	0.000
119	A	426	ARG	1	0.896	0.929	45.868	0.014	0.014	0.000	0.000	0.000	0.000
120	A	427	ASP	-1	-0.820	-0.900	47.808	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	428	GLN	0	0.075	0.031	43.801	0.002	0.002	0.000	0.000	0.000	0.000
122	A	429	GLU	-1	-0.802	-0.864	42.865	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	430	LEU	0	-0.072	-0.036	43.576	0.001	0.001	0.000	0.000	0.000	0.000
124	A	431	ALA	0	0.040	0.011	44.764	0.002	0.002	0.000	0.000	0.000	0.000
125	A	432	ALA	0	0.008	0.006	39.592	0.002	0.002	0.000	0.000	0.000	0.000
126	A	433	ARG	1	0.892	0.922	40.452	0.014	0.014	0.000	0.000	0.000	0.000
127	A	434	ALA	0	-0.043	-0.005	42.282	0.002	0.002	0.000	0.000	0.000	0.000
128	A	435	GLU	-1	-0.766	-0.850	39.757	0.004	0.004	0.000	0.000	0.000	0.000
129	A	436	GLY	0	0.053	0.030	38.214	0.002	0.002	0.000	0.000	0.000	0.000
130	A	437	TYR	0	-0.052	-0.049	39.224	0.001	0.001	0.000	0.000	0.000	0.000
131	A	438	ALA	0	-0.015	-0.009	41.792	0.002	0.002	0.000	0.000	0.000	0.000
132	A	439	LEU	0	-0.016	0.003	35.287	0.002	0.002	0.000	0.000	0.000	0.000
133	A	440	ALA	0	-0.044	-0.009	38.146	0.002	0.002	0.000	0.000	0.000	0.000
134	A	441	GLY	0	0.022	0.008	39.499	0.001	0.001	0.000	0.000	0.000	0.000
135	A	442	ARG	1	0.835	0.919	42.409	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	443	LEU	0	0.028	0.000	44.276	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	444	ASP	-1	-0.812	-0.903	46.938	0.006	0.006	0.000	0.000	0.000	0.000
138	A	445	GLN	0	0.016	0.019	46.665	0.000	0.000	0.000	0.000	0.000	0.000
139	A	446	ALA	0	0.015	0.011	44.958	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	447	ILE	0	0.013	0.009	46.765	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	448	SER	0	0.005	0.021	50.117	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	449	LEU	0	-0.049	-0.012	45.773	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	450	MET	0	0.020	0.033	44.869	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	451	SER	0	-0.020	-0.040	49.272	0.000	0.000	0.000	0.000	0.000	0.000
145	A	452	SER	0	-0.048	-0.031	51.358	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	453	ALA	0	0.004	0.025	48.914	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	454	SER	0	-0.053	-0.068	51.003	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	455	SER	0	-0.097	-0.057	53.494	0.000	0.000	0.000	0.000	0.000	0.000
149	A	456	GLN	0	-0.030	-0.028	51.964	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	457	VAL	0	-0.006	0.022	51.222	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	458	LYS	1	0.938	0.967	54.371	0.007	0.007	0.000	0.000	0.000	0.000
152	A	459	LEU	0	0.065	0.033	57.014	0.000	0.000	0.000	0.000	0.000	0.000
153	A	460	GLY	0	-0.013	-0.008	58.827	0.000	0.000	0.000	0.000	0.000	0.000
154	A	461	SER	0	-0.068	-0.033	54.428	0.000	0.000	0.000	0.000	0.000	0.000
155	A	462	LEU	0	0.024	-0.006	50.102	0.000	0.000	0.000	0.000	0.000	0.000
156	A	463	GLN	0	0.026	0.011	46.134	0.001	0.001	0.000	0.000	0.000	0.000
157	A	464	GLN	0	0.045	0.019	50.651	0.000	0.000	0.000	0.000	0.000	0.000
158	A	465	ALA	0	0.024	0.013	52.722	0.001	0.001	0.000	0.000	0.000	0.000
159	A	466	ARG	1	0.878	0.940	46.131	0.006	0.006	0.000	0.000	0.000	0.000
160	A	467	TYR	0	-0.001	-0.030	46.277	0.001	0.001	0.000	0.000	0.000	0.000
161	A	468	ASP	-1	-0.762	-0.852	49.753	0.000	0.000	0.000	0.000	0.000	0.000
162	A	469	ALA	0	-0.017	-0.007	49.578	0.001	0.001	0.000	0.000	0.000	0.000
163	A	470	ARG	1	0.760	0.830	43.061	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	471	ILE	0	-0.007	0.005	47.813	0.001	0.001	0.000	0.000	0.000	0.000
165	A	472	ASP	-1	-0.818	-0.912	50.442	0.005	0.005	0.000	0.000	0.000	0.000
166	A	473	GLN	0	-0.020	-0.006	46.006	0.001	0.001	0.000	0.000	0.000	0.000
167	A	474	LEU	0	-0.022	-0.006	44.335	0.002	0.002	0.000	0.000	0.000	0.000
168	A	475	ARG	1	0.912	0.957	47.921	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	476	GLN	0	-0.028	-0.020	49.693	0.001	0.001	0.000	0.000	0.000	0.000
170	A	477	LEU	0	-0.041	-0.015	43.062	0.002	0.002	0.000	0.000	0.000	0.000
171	A	478	GLN	0	-0.011	-0.023	47.424	0.001	0.001	0.000	0.000	0.000	0.000
172	A	479	GLU	-1	-0.822	-0.888	49.689	0.011	0.011	0.000	0.000	0.000	0.000
173	A	480	ARG	1	0.859	0.943	43.384	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	481	PHE	0	-0.024	-0.014	43.079	0.002	0.002	0.000	0.000	0.000	0.000
175	A	482	LYS	1	0.802	0.905	49.132	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:308:GLY)