FMO DATABASE

FMODB ID: 89RQY

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1669881.178506
FMO2-HF: Nuclear repulsion	1602531.083581
FMO2-HF: Total energy	-67350.094925
FMO2-MP2: Total energy	-67549.555493

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.
-0.886	1.919	0.771	-1.35	-2.225	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 : 0.038 / q_NPA : 0.006

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	0.061	0.037	3.532	0.314	1.467	0.009	-0.495	-0.667	0.000
4	A	311	ALA	0	-0.005	-0.003	2.476	-1.124	-0.289	0.757	-0.630	-0.962	0.003
5	A	312	GLN	0	-0.006	-0.013	3.401	-0.138	0.609	0.006	-0.221	-0.532	0.000
6	A	313	TYR	0	0.075	0.029	5.588	0.427	0.427	0.000	0.000	0.000	0.000
7	A	314	GLY	0	0.039	0.023	7.726	0.124	0.124	0.000	0.000	0.000	0.000
8	A	315	ARG	1	0.913	0.953	4.360	0.026	0.096	-0.001	-0.004	-0.064	0.000
9	A	316	ALA	0	0.013	0.008	9.604	0.027	0.027	0.000	0.000	0.000	0.000
10	A	317	LEU	0	0.014	0.001	11.645	0.044	0.044	0.000	0.000	0.000	0.000
11	A	318	GLN	0	0.007	0.012	12.800	0.004	0.004	0.000	0.000	0.000	0.000
12	A	319	ALA	0	-0.039	-0.016	13.836	0.007	0.007	0.000	0.000	0.000	0.000
13	A	320	MET	0	-0.005	-0.001	15.641	0.001	0.001	0.000	0.000	0.000	0.000
14	A	321	GLU	-1	-0.945	-0.961	17.478	0.039	0.039	0.000	0.000	0.000	0.000
15	A	322	ALA	0	-0.061	-0.019	18.686	0.010	0.010	0.000	0.000	0.000	0.000
16	A	323	ASN	0	-0.025	-0.022	20.476	0.006	0.006	0.000	0.000	0.000	0.000
17	A	324	LYS	1	0.930	0.976	18.039	0.047	0.047	0.000	0.000	0.000	0.000
18	A	325	TYR	0	0.078	0.025	17.908	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	326	ASP	-1	-0.947	-0.971	18.169	-0.230	-0.230	0.000	0.000	0.000	0.000
20	A	327	GLU	-1	-0.929	-0.968	13.447	-0.311	-0.311	0.000	0.000	0.000	0.000
21	A	328	ALA	0	0.040	0.016	13.791	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	329	ARG	1	0.801	0.874	13.579	0.141	0.141	0.000	0.000	0.000	0.000
23	A	330	LYS	1	0.909	0.947	13.973	0.209	0.209	0.000	0.000	0.000	0.000
24	A	331	THR	0	-0.025	-0.002	8.376	-0.088	-0.088	0.000	0.000	0.000	0.000
25	A	332	LEU	0	-0.001	0.004	9.542	-0.232	-0.232	0.000	0.000	0.000	0.000
26	A	333	GLN	0	-0.024	-0.018	11.697	0.001	0.001	0.000	0.000	0.000	0.000
27	A	334	PRO	0	-0.008	-0.010	9.113	0.049	0.049	0.000	0.000	0.000	0.000
28	A	335	LEU	0	-0.029	-0.001	6.061	-0.120	-0.120	0.000	0.000	0.000	0.000
29	A	336	LEU	0	0.000	0.004	9.846	0.113	0.113	0.000	0.000	0.000	0.000
30	A	337	ALA	0	-0.023	-0.015	13.447	0.062	0.062	0.000	0.000	0.000	0.000
31	A	338	ALA	0	-0.011	0.004	10.681	0.062	0.062	0.000	0.000	0.000	0.000
32	A	339	GLU	-1	-0.918	-0.959	10.242	-0.460	-0.460	0.000	0.000	0.000	0.000
33	A	340	PRO	0	-0.012	-0.014	13.956	0.015	0.015	0.000	0.000	0.000	0.000
34	A	341	GLY	0	-0.036	-0.032	16.877	0.030	0.030	0.000	0.000	0.000	0.000
35	A	342	ASN	0	0.009	0.015	12.233	0.067	0.067	0.000	0.000	0.000	0.000
36	A	343	ALA	0	0.026	0.003	15.765	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	344	TRP	0	0.074	0.039	14.232	0.010	0.010	0.000	0.000	0.000	0.000
38	A	345	TYR	0	-0.021	-0.014	8.538	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	346	LEU	0	-0.030	-0.019	14.264	0.007	0.007	0.000	0.000	0.000	0.000
40	A	347	ASP	-1	-0.859	-0.897	17.690	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	348	LEU	0	0.056	0.031	13.221	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	349	ALA	0	-0.036	-0.036	17.015	0.007	0.007	0.000	0.000	0.000	0.000
43	A	350	THR	0	-0.050	-0.038	18.188	0.017	0.017	0.000	0.000	0.000	0.000
44	A	351	ASP	-1	-0.842	-0.910	19.832	-0.093	-0.093	0.000	0.000	0.000	0.000
45	A	352	ILE	0	-0.049	-0.035	15.636	0.007	0.007	0.000	0.000	0.000	0.000
46	A	353	ASP	-1	-0.789	-0.870	20.293	-0.180	-0.180	0.000	0.000	0.000	0.000
47	A	354	LEU	0	-0.036	-0.007	23.079	0.012	0.012	0.000	0.000	0.000	0.000
48	A	355	GLY	0	0.026	0.033	23.814	0.011	0.011	0.000	0.000	0.000	0.000
49	A	356	GLN	0	-0.027	-0.015	21.940	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	357	ASN	0	0.000	0.010	25.640	0.001	0.001	0.000	0.000	0.000	0.000
51	A	358	LYS	1	0.843	0.932	23.587	0.151	0.151	0.000	0.000	0.000	0.000
52	A	359	ALA	0	0.100	0.043	26.637	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	360	ASN	0	0.013	0.001	28.449	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	361	GLU	-1	-0.897	-0.953	24.688	-0.128	-0.128	0.000	0.000	0.000	0.000
55	A	362	ALA	0	0.010	0.006	23.992	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	363	ILE	0	-0.005	0.001	25.021	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	364	ASN	0	-0.034	-0.024	27.114	0.006	0.006	0.000	0.000	0.000	0.000
58	A	365	ARG	1	0.826	0.905	19.407	0.207	0.207	0.000	0.000	0.000	0.000
59	A	366	LEU	0	0.020	0.018	22.497	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	367	LYS	1	0.909	0.952	24.673	0.090	0.090	0.000	0.000	0.000	0.000
61	A	368	ASN	0	-0.050	-0.009	23.503	0.018	0.018	0.000	0.000	0.000	0.000
62	A	369	ALA	0	0.018	0.025	22.409	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	370	ARG	1	0.941	0.948	21.625	0.159	0.159	0.000	0.000	0.000	0.000
64	A	371	ASP	-1	-0.886	-0.945	21.647	-0.094	-0.094	0.000	0.000	0.000	0.000
65	A	372	LEU	0	-0.010	-0.001	24.531	0.009	0.009	0.000	0.000	0.000	0.000
66	A	373	ARG	1	0.899	0.937	26.297	0.085	0.085	0.000	0.000	0.000	0.000
67	A	374	THR	0	0.001	0.005	26.540	0.004	0.004	0.000	0.000	0.000	0.000
68	A	375	ASN	0	0.049	0.040	20.813	0.010	0.010	0.000	0.000	0.000	0.000
69	A	376	PRO	0	0.060	0.015	24.772	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	377	VAL	0	0.076	0.043	20.038	0.000	0.000	0.000	0.000	0.000	0.000
71	A	378	LEU	0	-0.022	0.005	20.614	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	379	GLN	0	-0.026	-0.021	24.004	0.005	0.005	0.000	0.000	0.000	0.000
73	A	380	LEU	0	0.043	0.029	26.109	0.000	0.000	0.000	0.000	0.000	0.000
74	A	381	ASN	0	-0.035	-0.041	21.775	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	382	LEU	0	-0.044	-0.015	25.410	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	383	ALA	0	0.004	-0.001	27.735	0.002	0.002	0.000	0.000	0.000	0.000
77	A	384	ASN	0	0.073	0.032	26.465	0.008	0.008	0.000	0.000	0.000	0.000
78	A	385	ALA	0	0.023	0.004	26.780	0.001	0.001	0.000	0.000	0.000	0.000
79	A	386	TYR	0	-0.019	-0.029	28.780	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	387	LEU	0	-0.011	-0.006	32.237	0.003	0.003	0.000	0.000	0.000	0.000
81	A	388	GLN	0	-0.039	-0.013	29.557	0.004	0.004	0.000	0.000	0.000	0.000
82	A	389	GLY	0	-0.045	-0.023	32.341	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	390	GLY	0	-0.029	0.001	33.213	0.001	0.001	0.000	0.000	0.000	0.000
84	A	391	GLN	0	-0.043	-0.030	34.582	0.005	0.005	0.000	0.000	0.000	0.000
85	A	392	PRO	0	0.076	0.027	36.252	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	393	GLN	0	0.022	0.018	38.001	0.003	0.003	0.000	0.000	0.000	0.000
87	A	394	GLU	-1	-0.898	-0.965	34.993	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	395	ALA	0	-0.013	-0.002	33.837	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	396	ALA	0	0.080	0.036	34.839	0.001	0.001	0.000	0.000	0.000	0.000
90	A	397	ASN	0	-0.053	-0.018	36.952	0.005	0.005	0.000	0.000	0.000	0.000
91	A	398	ILE	0	-0.096	-0.042	30.755	0.002	0.002	0.000	0.000	0.000	0.000
92	A	399	LEU	0	0.020	0.006	32.168	0.002	0.002	0.000	0.000	0.000	0.000
93	A	400	ASN	0	0.015	0.022	34.934	0.006	0.006	0.000	0.000	0.000	0.000
94	A	401	ARG	1	0.877	0.954	33.239	0.046	0.046	0.000	0.000	0.000	0.000
95	A	402	TYR	0	-0.090	-0.066	27.932	0.000	0.000	0.000	0.000	0.000	0.000
96	A	403	THR	0	0.034	-0.004	33.198	0.003	0.003	0.000	0.000	0.000	0.000
97	A	404	PHE	0	-0.065	-0.014	35.494	0.004	0.004	0.000	0.000	0.000	0.000
98	A	405	ASN	0	-0.041	-0.030	32.854	0.006	0.006	0.000	0.000	0.000	0.000
99	A	406	ASN	0	-0.083	-0.039	29.791	0.004	0.004	0.000	0.000	0.000	0.000
100	A	407	LYS	1	0.915	0.947	32.711	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	408	ASP	-1	-0.852	-0.913	32.999	0.008	0.008	0.000	0.000	0.000	0.000
102	A	409	ASP	-1	-0.827	-0.889	28.822	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	410	SER	0	0.050	0.004	31.867	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	411	ASN	0	0.029	0.028	27.682	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	412	GLY	0	-0.008	0.002	31.273	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	413	TRP	0	0.001	-0.023	32.643	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	414	ASP	-1	-0.895	-0.937	33.898	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	415	LEU	0	-0.017	-0.015	29.747	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	416	LEU	0	-0.037	-0.017	34.406	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	417	ALA	0	0.011	0.000	37.223	0.000	0.000	0.000	0.000	0.000	0.000
111	A	418	GLN	0	-0.019	-0.015	34.086	0.001	0.001	0.000	0.000	0.000	0.000
112	A	419	ALA	0	-0.011	-0.007	36.879	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	420	GLU	-1	-0.813	-0.928	38.740	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	421	ALA	0	-0.042	-0.007	41.800	0.001	0.001	0.000	0.000	0.000	0.000
115	A	422	ALA	0	-0.059	-0.028	40.404	0.000	0.000	0.000	0.000	0.000	0.000
116	A	423	LEU	0	-0.077	-0.036	40.629	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	424	ASN	0	-0.073	-0.021	44.187	0.002	0.002	0.000	0.000	0.000	0.000
118	A	425	ASN	0	-0.040	-0.009	44.063	0.002	0.002	0.000	0.000	0.000	0.000
119	A	426	ARG	1	0.940	0.968	46.301	0.015	0.015	0.000	0.000	0.000	0.000
120	A	427	ASP	-1	-0.803	-0.902	47.915	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	428	GLN	0	0.080	0.037	43.873	0.002	0.002	0.000	0.000	0.000	0.000
122	A	429	GLU	-1	-0.833	-0.910	43.169	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	430	LEU	0	-0.091	-0.050	43.865	0.001	0.001	0.000	0.000	0.000	0.000
124	A	431	ALA	0	0.030	0.011	44.764	0.002	0.002	0.000	0.000	0.000	0.000
125	A	432	ALA	0	0.012	0.015	39.710	0.002	0.002	0.000	0.000	0.000	0.000
126	A	433	ARG	1	0.901	0.932	40.609	0.015	0.015	0.000	0.000	0.000	0.000
127	A	434	ALA	0	-0.054	-0.018	42.428	0.002	0.002	0.000	0.000	0.000	0.000
128	A	435	GLU	-1	-0.779	-0.859	39.835	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	436	GLY	0	0.059	0.035	38.334	0.002	0.002	0.000	0.000	0.000	0.000
130	A	437	TYR	0	-0.049	-0.044	39.320	0.002	0.002	0.000	0.000	0.000	0.000
131	A	438	ALA	0	-0.026	-0.015	41.765	0.002	0.002	0.000	0.000	0.000	0.000
132	A	439	LEU	0	-0.010	0.005	35.299	0.003	0.003	0.000	0.000	0.000	0.000
133	A	440	ALA	0	-0.035	0.002	37.866	0.003	0.003	0.000	0.000	0.000	0.000
134	A	441	GLY	0	0.007	0.002	39.503	0.001	0.001	0.000	0.000	0.000	0.000
135	A	442	ARG	1	0.846	0.925	42.487	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	443	LEU	0	0.034	0.006	44.090	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	444	ASP	-1	-0.840	-0.911	46.953	0.004	0.004	0.000	0.000	0.000	0.000
138	A	445	GLN	0	0.004	0.003	47.125	0.000	0.000	0.000	0.000	0.000	0.000
139	A	446	ALA	0	0.031	0.014	45.117	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	447	ILE	0	0.014	0.007	47.001	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	448	SER	0	-0.040	-0.005	50.274	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	449	LEU	0	-0.001	-0.012	46.326	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	450	MET	0	0.016	0.023	45.099	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	451	SER	0	-0.020	-0.021	49.600	0.000	0.000	0.000	0.000	0.000	0.000
145	A	452	SER	0	-0.043	-0.017	51.941	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	453	ALA	0	0.014	0.018	49.146	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	454	SER	0	-0.043	-0.059	51.210	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	455	SER	0	-0.115	-0.063	53.444	0.000	0.000	0.000	0.000	0.000	0.000
149	A	456	GLN	0	0.010	0.001	52.160	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	457	VAL	0	-0.009	0.025	51.453	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	458	LYS	1	0.943	0.969	54.831	0.012	0.012	0.000	0.000	0.000	0.000
152	A	459	LEU	0	0.054	0.024	57.366	0.000	0.000	0.000	0.000	0.000	0.000
153	A	460	GLY	0	-0.007	-0.007	58.951	0.000	0.000	0.000	0.000	0.000	0.000
154	A	461	SER	0	-0.072	-0.036	54.832	0.000	0.000	0.000	0.000	0.000	0.000
155	A	462	LEU	0	0.036	0.004	50.199	0.000	0.000	0.000	0.000	0.000	0.000
156	A	463	GLN	0	0.000	-0.005	47.176	0.002	0.002	0.000	0.000	0.000	0.000
157	A	464	GLN	0	0.132	0.070	51.113	0.000	0.000	0.000	0.000	0.000	0.000
158	A	465	ALA	0	0.021	0.016	53.306	0.001	0.001	0.000	0.000	0.000	0.000
159	A	466	ARG	1	0.900	0.949	46.606	0.013	0.013	0.000	0.000	0.000	0.000
160	A	467	TYR	0	-0.010	-0.024	46.591	0.001	0.001	0.000	0.000	0.000	0.000
161	A	468	ASP	-1	-0.809	-0.892	50.030	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	469	ALA	0	-0.008	0.000	49.693	0.001	0.001	0.000	0.000	0.000	0.000
163	A	470	ARG	1	0.775	0.841	42.624	0.003	0.003	0.000	0.000	0.000	0.000
164	A	471	ILE	0	-0.022	-0.005	48.027	0.001	0.001	0.000	0.000	0.000	0.000
165	A	472	ASP	-1	-0.903	-0.943	50.663	0.001	0.001	0.000	0.000	0.000	0.000
166	A	473	GLN	0	-0.033	-0.022	45.355	0.000	0.000	0.000	0.000	0.000	0.000
167	A	474	LEU	0	-0.031	-0.015	44.617	0.002	0.002	0.000	0.000	0.000	0.000
168	A	475	ARG	1	0.972	0.987	47.900	0.000	0.000	0.000	0.000	0.000	0.000
169	A	476	GLN	0	-0.018	-0.011	50.105	0.000	0.000	0.000	0.000	0.000	0.000
170	A	477	LEU	0	-0.018	-0.004	43.253	0.002	0.002	0.000	0.000	0.000	0.000
171	A	478	GLN	0	-0.006	-0.033	47.550	0.001	0.001	0.000	0.000	0.000	0.000
172	A	479	GLU	-1	-0.912	-0.944	49.423	0.010	0.010	0.000	0.000	0.000	0.000
173	A	480	ARG	1	0.866	0.937	43.454	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	481	PHE	0	-0.053	-0.026	42.852	0.002	0.002	0.000	0.000	0.000	0.000
175	A	482	LYS	1	0.895	0.976	48.784	-0.008	-0.008	0.000	0.000	0.000	0.000

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