FMO DATABASE

FMODB ID: 4QY3N

Calculation Name: 1A33-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A33

Chain ID: A

ChEMBL ID:

UniProt ID: Q27450

Base Structure: X-ray

Registration Date: 2025-09-02

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	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1846949.484166
FMO2-HF: Nuclear repulsion	1778602.153924
FMO2-HF: Total energy	-68347.330243
FMO2-MP2: Total energy	-68542.49734

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:LYS)

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

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.
-45.706	-39.51	12.612	-8.553	-10.256	-0.092

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.682 / q_NPA : 1.831

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	ARG	1	0.808	0.902	2.167	115.515	118.140	3.684	-2.612	-3.698	-0.016
4	A	7	ARG	1	0.971	1.001	4.675	61.275	61.411	-0.001	-0.022	-0.113	0.000
27	A	30	ASP	-1	-0.822	-0.896	2.151	-160.896	-157.784	8.929	-5.836	-6.205	-0.076
28	A	31	ILE	0	-0.015	-0.001	4.235	4.062	4.385	0.000	-0.083	-0.240	0.000
5	A	8	ARG	1	0.868	0.924	6.018	64.180	64.180	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.020	0.003	10.703	1.610	1.610	0.000	0.000	0.000	0.000
7	A	10	PHE	0	-0.035	-0.017	14.043	0.449	0.449	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.023	0.004	17.342	0.633	0.633	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.789	-0.848	20.702	-25.183	-25.183	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.015	-0.017	23.318	0.397	0.397	0.000	0.000	0.000	0.000
11	A	14	THR	0	-0.044	-0.022	26.024	0.517	0.517	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.000	-0.014	29.369	-0.289	-0.289	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.842	-0.925	32.326	-16.255	-16.255	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.008	0.002	33.964	0.375	0.375	0.000	0.000	0.000	0.000
15	A	18	ASN	0	-0.021	-0.005	33.780	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.013	-0.012	26.824	-0.418	-0.418	0.000	0.000	0.000	0.000
17	A	20	ALA	0	0.001	0.006	27.584	0.219	0.219	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.027	0.008	25.158	-0.068	-0.068	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.858	0.902	19.142	27.710	27.710	0.000	0.000	0.000	0.000
20	A	23	ILE	0	0.010	0.020	17.487	-0.330	-0.330	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.003	-0.014	13.450	-0.371	-0.371	0.000	0.000	0.000	0.000
22	A	25	MET	0	-0.015	-0.004	12.786	0.093	0.093	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.866	-0.924	5.951	-72.157	-72.157	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.009	-0.003	8.300	1.674	1.674	0.000	0.000	0.000	0.000
25	A	28	TYR	0	0.030	-0.013	4.823	-12.300	-12.300	0.000	0.000	0.000	0.000
26	A	29	ASN	0	0.000	-0.031	5.163	2.127	2.127	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.053	0.035	7.334	5.368	5.368	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.035	0.034	8.415	1.284	1.284	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.910	0.944	9.954	36.928	36.928	0.000	0.000	0.000	0.000
32	A	35	THR	0	0.000	-0.021	12.564	3.571	3.571	0.000	0.000	0.000	0.000
33	A	36	CYS	0	-0.043	-0.007	8.876	1.060	1.060	0.000	0.000	0.000	0.000
34	A	37	ASN	0	-0.024	-0.013	11.136	-0.505	-0.505	0.000	0.000	0.000	0.000
35	A	38	ASN	0	0.006	-0.004	13.295	3.071	3.071	0.000	0.000	0.000	0.000
36	A	39	PHE	0	0.056	0.016	13.680	1.406	1.406	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.035	0.014	12.782	0.826	0.826	0.000	0.000	0.000	0.000
38	A	41	MET	0	-0.023	-0.004	14.789	1.495	1.495	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.028	0.003	17.982	1.888	1.888	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.055	-0.015	17.041	1.578	1.578	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.013	-0.005	17.416	1.527	1.527	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.020	0.010	20.136	1.173	1.173	0.000	0.000	0.000	0.000
43	A	46	MET	0	-0.021	-0.020	19.955	1.339	1.339	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.001	-0.001	20.850	-0.336	-0.336	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.005	0.018	22.713	0.709	0.709	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.031	-0.023	26.499	-0.139	-0.139	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.006	0.007	27.043	-0.570	-0.570	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.917	0.954	24.108	25.752	25.752	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.047	-0.019	29.717	0.694	0.694	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.054	-0.058	29.555	0.656	0.656	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.014	0.016	31.682	0.583	0.583	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.835	0.918	30.683	19.067	19.067	0.000	0.000	0.000	0.000
53	A	56	PRO	0	0.024	-0.004	28.338	-0.560	-0.560	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.026	0.003	23.018	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	58	HIS	0	0.034	-0.002	23.193	-1.306	-1.306	0.000	0.000	0.000	0.000
56	A	59	TYR	0	-0.010	-0.023	18.490	0.609	0.609	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.894	0.948	23.957	22.707	22.707	0.000	0.000	0.000	0.000
58	A	61	GLY	0	-0.012	-0.001	26.306	0.546	0.546	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.086	-0.046	25.677	0.448	0.448	0.000	0.000	0.000	0.000
60	A	63	THR	0	0.026	-0.003	27.831	-0.174	-0.174	0.000	0.000	0.000	0.000
61	A	64	PHE	0	0.020	-0.001	21.677	-0.678	-0.678	0.000	0.000	0.000	0.000
62	A	65	HIS	0	-0.042	-0.003	26.696	0.609	0.609	0.000	0.000	0.000	0.000
63	A	66	ARG	1	0.853	0.901	27.930	21.221	21.221	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.010	0.015	27.748	-0.852	-0.852	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.041	-0.022	28.210	0.868	0.868	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.861	0.935	28.479	17.215	17.215	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.009	0.017	28.217	0.415	0.415	0.000	0.000	0.000	0.000
68	A	71	PHE	0	-0.021	0.013	24.521	-0.324	-0.324	0.000	0.000	0.000	0.000
69	A	72	MET	0	0.033	0.029	23.247	-1.143	-1.143	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.022	0.032	22.531	1.234	1.234	0.000	0.000	0.000	0.000
71	A	74	GLN	0	0.062	0.015	22.981	-0.826	-0.826	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.010	0.007	23.620	1.005	1.005	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.068	0.034	23.140	-0.653	-0.653	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.751	-0.868	24.110	-20.833	-20.833	0.000	0.000	0.000	0.000
75	A	78	PHE	0	0.072	0.027	24.295	0.847	0.847	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.111	-0.051	28.306	0.732	0.732	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.907	0.949	30.966	18.773	18.773	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.046	0.053	30.755	0.470	0.470	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.838	-0.906	31.784	-17.873	-17.873	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.038	0.035	29.301	0.010	0.010	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.094	-0.074	30.243	-0.323	-0.323	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.009	-0.011	30.093	0.367	0.367	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.012	0.016	26.182	-0.587	-0.587	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.775	-0.851	25.411	-21.711	-21.711	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.001	-0.005	20.778	-0.995	-0.995	0.000	0.000	0.000	0.000
86	A	89	ILE	0	0.029	0.000	17.382	1.000	1.000	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.058	-0.046	15.900	0.054	0.054	0.000	0.000	0.000	0.000
88	A	91	GLY	0	-0.038	-0.009	22.344	0.840	0.840	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.008	-0.006	26.069	0.035	0.035	0.000	0.000	0.000	0.000
90	A	93	MET	0	-0.068	-0.016	24.100	-0.519	-0.519	0.000	0.000	0.000	0.000
91	A	94	PHE	0	-0.038	-0.022	16.609	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.840	-0.935	20.623	-27.090	-27.090	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.847	-0.925	18.795	-29.728	-29.728	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.807	-0.865	12.952	-46.786	-46.786	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.799	-0.917	11.340	-46.362	-46.362	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.050	0.028	14.828	1.302	1.302	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.037	-0.019	10.632	1.665	1.665	0.000	0.000	0.000	0.000
98	A	101	MET	0	-0.033	-0.002	9.480	-0.865	-0.865	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.850	0.925	11.968	39.083	39.083	0.000	0.000	0.000	0.000
100	A	103	HIS	0	0.023	0.007	14.659	-1.146	-1.146	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.893	-0.954	14.035	-36.485	-36.485	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.833	-0.899	13.602	-38.535	-38.535	0.000	0.000	0.000	0.000
103	A	106	PRO	0	-0.042	-0.033	17.189	0.252	0.252	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.014	-0.001	16.553	-1.251	-1.251	0.000	0.000	0.000	0.000
105	A	108	VAL	0	0.002	0.024	13.708	-2.212	-2.212	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.026	-0.020	13.526	2.535	2.535	0.000	0.000	0.000	0.000
107	A	110	SER	0	0.001	-0.014	14.104	-2.304	-2.304	0.000	0.000	0.000	0.000
108	A	111	MET	0	0.024	0.022	16.436	0.811	0.811	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.045	-0.020	18.746	0.942	0.942	0.000	0.000	0.000	0.000
110	A	113	ASN	0	-0.037	-0.019	22.008	0.709	0.709	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.840	0.893	24.546	21.438	21.438	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.044	0.038	26.794	0.857	0.857	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.018	-0.002	24.567	-0.689	-0.689	0.000	0.000	0.000	0.000
114	A	117	ASN	0	0.003	0.005	22.900	-0.122	-0.122	0.000	0.000	0.000	0.000
115	A	118	THR	0	0.006	0.002	23.972	0.471	0.471	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.045	-0.029	19.792	0.624	0.624	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.053	0.019	21.937	0.034	0.034	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.011	-0.009	21.120	-1.073	-1.073	0.000	0.000	0.000	0.000
119	A	122	GLN	0	-0.076	-0.034	21.441	-0.458	-0.458	0.000	0.000	0.000	0.000
120	A	123	PHE	0	0.017	0.019	18.453	-0.904	-0.904	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.049	-0.034	19.575	1.595	1.595	0.000	0.000	0.000	0.000
122	A	125	ILE	0	0.018	0.016	17.742	-1.693	-1.693	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.022	-0.008	18.972	1.169	1.169	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.038	-0.059	20.329	-0.769	-0.769	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.037	-0.026	22.605	0.193	0.193	0.000	0.000	0.000	0.000
126	A	129	PRO	0	-0.016	0.002	20.364	-0.473	-0.473	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.000	-0.009	20.667	1.342	1.342	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.024	0.007	20.969	-0.564	-0.564	0.000	0.000	0.000	0.000
129	A	132	HIS	0	0.010	0.000	22.023	-0.649	-0.649	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.008	-0.002	21.427	0.611	0.611	0.000	0.000	0.000	0.000
131	A	134	ASN	0	0.073	0.036	18.528	-2.116	-2.116	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.039	-0.031	19.278	0.024	0.024	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.019	0.015	21.039	0.924	0.924	0.000	0.000	0.000	0.000
134	A	137	HIS	1	0.833	0.918	19.428	26.977	26.977	0.000	0.000	0.000	0.000
135	A	138	VAL	0	0.032	0.041	13.778	-0.548	-0.548	0.000	0.000	0.000	0.000
136	A	139	VAL	0	-0.006	0.001	12.471	0.854	0.854	0.000	0.000	0.000	0.000
137	A	140	PHE	0	0.027	-0.004	10.264	-2.948	-2.948	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.052	0.006	9.275	-5.117	-5.117	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.855	0.932	10.032	48.178	48.178	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.025	-0.010	11.764	-1.485	-1.485	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.025	-0.013	9.971	0.244	0.244	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.016	-0.009	13.336	1.630	1.630	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.117	0.067	16.845	-0.441	-0.441	0.000	0.000	0.000	0.000
144	A	147	GLN	0	-0.018	-0.013	15.908	1.746	1.746	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.853	-0.942	20.332	-24.512	-24.512	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.072	-0.031	22.651	1.172	1.172	0.000	0.000	0.000	0.000
147	A	150	VAL	0	0.022	0.012	19.848	0.733	0.733	0.000	0.000	0.000	0.000
148	A	151	THR	0	0.008	-0.004	23.258	0.915	0.915	0.000	0.000	0.000	0.000
149	A	152	LYS	1	0.884	0.948	25.895	21.683	21.683	0.000	0.000	0.000	0.000
150	A	153	ILE	0	0.009	0.006	24.740	0.769	0.769	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.777	-0.874	25.784	-21.586	-21.586	0.000	0.000	0.000	0.000
152	A	155	TYR	0	-0.052	-0.057	28.090	0.625	0.625	0.000	0.000	0.000	0.000
153	A	156	LEU	0	0.021	0.025	31.177	0.822	0.822	0.000	0.000	0.000	0.000
154	A	157	LYS	1	0.943	0.980	33.549	14.533	14.533	0.000	0.000	0.000	0.000
155	A	158	THR	0	0.035	0.027	33.689	0.011	0.011	0.000	0.000	0.000	0.000
156	A	159	ASN	0	0.024	0.005	36.668	0.464	0.464	0.000	0.000	0.000	0.000
157	A	160	SER	0	0.016	-0.013	37.757	-0.442	-0.442	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.915	0.965	36.443	15.628	15.628	0.000	0.000	0.000	0.000
159	A	162	ASN	0	-0.023	-0.008	32.630	-0.360	-0.360	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.923	0.968	32.535	17.498	17.498	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.000	-0.003	31.149	0.657	0.657	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.064	-0.050	34.349	0.257	0.257	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.015	0.034	34.631	0.276	0.276	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.911	-0.969	34.025	-18.371	-18.371	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.022	-0.016	28.012	-0.209	-0.209	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.025	0.021	29.070	-0.745	-0.745	0.000	0.000	0.000	0.000
167	A	170	ILE	0	0.014	0.011	22.936	-0.301	-0.301	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.016	0.025	26.344	0.232	0.232	0.000	0.000	0.000	0.000
169	A	172	ASN	0	-0.069	-0.055	24.303	0.828	0.828	0.000	0.000	0.000	0.000
170	A	173	CYS	0	-0.070	-0.017	20.425	0.149	0.149	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.047	0.034	18.989	0.995	0.995	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.908	-0.964	14.305	-40.574	-40.574	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.076	-0.048	14.064	2.734	2.734	0.000	0.000	0.000	0.000
174	A	177	VAL	-1	-0.916	-0.941	10.027	-44.421	-44.421	0.000	0.000	0.000	0.000

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