FMO DATABASE

FMODB ID: 14R1Z

Calculation Name: 2JA9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JA9

Chain ID: A

ChEMBL ID:

UniProt ID: Q08285

Base Structure: X-ray

Registration Date: 2023-06-20

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	175
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1782374.749183
FMO2-HF: Nuclear repulsion	1712824.558199
FMO2-HF: Total energy	-69550.190984
FMO2-MP2: Total energy	-69749.865029

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:62:LYS)

Summations of interaction energy for fragment #1(A:62: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.
-39.336	-36.658	0.531	-0.882	-2.327	-0.001

Interaction energy analysis for fragmet #1(A:62:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.953 / q_NPA : 0.964

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	64	TYR	0	-0.014	-0.035	3.754	-3.514	-2.113	0.006	-0.563	-0.844	0.001
4	A	65	ILE	0	-0.001	0.004	5.672	2.749	2.749	0.000	0.000	0.000	0.000
5	A	66	PRO	0	0.012	-0.004	8.243	-0.843	-0.843	0.000	0.000	0.000	0.000
6	A	67	SER	0	-0.029	-0.016	10.630	0.441	0.441	0.000	0.000	0.000	0.000
7	A	68	VAL	0	0.056	0.015	12.599	0.173	0.173	0.000	0.000	0.000	0.000
8	A	69	ASN	0	-0.026	-0.017	16.061	0.336	0.336	0.000	0.000	0.000	0.000
9	A	70	ASP	-1	-0.767	-0.818	10.849	-26.459	-26.459	0.000	0.000	0.000	0.000
10	A	71	PHE	0	0.024	0.016	14.269	1.028	1.028	0.000	0.000	0.000	0.000
11	A	72	VAL	0	-0.021	-0.018	12.123	-1.912	-1.912	0.000	0.000	0.000	0.000
12	A	73	ILE	0	-0.010	0.004	14.251	1.249	1.249	0.000	0.000	0.000	0.000
13	A	74	GLY	0	0.011	0.002	14.966	-1.276	-1.276	0.000	0.000	0.000	0.000
14	A	75	VAL	0	-0.036	-0.004	17.266	0.502	0.502	0.000	0.000	0.000	0.000
15	A	76	ILE	0	-0.004	0.004	20.299	-0.282	-0.282	0.000	0.000	0.000	0.000
16	A	77	ILE	0	-0.007	-0.017	19.395	0.231	0.231	0.000	0.000	0.000	0.000
17	A	78	GLY	0	0.002	-0.002	23.243	0.342	0.342	0.000	0.000	0.000	0.000
18	A	79	THR	0	-0.021	-0.011	26.041	-0.233	-0.233	0.000	0.000	0.000	0.000
19	A	80	PHE	0	0.016	0.016	25.603	0.221	0.221	0.000	0.000	0.000	0.000
20	A	81	SER	0	0.001	-0.016	30.307	0.115	0.115	0.000	0.000	0.000	0.000
21	A	82	ASP	-1	-0.887	-0.913	29.575	-9.537	-9.537	0.000	0.000	0.000	0.000
22	A	83	SER	0	0.001	-0.010	26.155	-0.216	-0.216	0.000	0.000	0.000	0.000
23	A	84	TYR	0	-0.037	-0.023	24.806	0.311	0.311	0.000	0.000	0.000	0.000
24	A	85	LYS	1	0.803	0.897	20.972	12.516	12.516	0.000	0.000	0.000	0.000
25	A	86	VAL	0	0.019	0.012	18.248	0.173	0.173	0.000	0.000	0.000	0.000
26	A	87	SER	0	-0.001	0.012	15.621	-0.801	-0.801	0.000	0.000	0.000	0.000
27	A	88	LEU	0	0.074	0.027	12.331	-0.102	-0.102	0.000	0.000	0.000	0.000
28	A	89	GLN	0	-0.028	-0.037	9.090	0.409	0.409	0.000	0.000	0.000	0.000
29	A	90	ASN	0	0.055	0.044	12.375	1.139	1.139	0.000	0.000	0.000	0.000
30	A	91	PHE	0	0.002	-0.001	11.208	-1.482	-1.482	0.000	0.000	0.000	0.000
31	A	92	SER	0	-0.033	-0.021	9.919	-2.222	-2.222	0.000	0.000	0.000	0.000
32	A	93	SER	0	0.027	0.020	12.187	0.859	0.859	0.000	0.000	0.000	0.000
33	A	94	SER	0	-0.082	-0.050	14.102	-0.693	-0.693	0.000	0.000	0.000	0.000
34	A	95	VAL	0	-0.007	-0.001	15.173	-0.472	-0.472	0.000	0.000	0.000	0.000
35	A	96	SER	0	0.007	0.010	17.955	0.638	0.638	0.000	0.000	0.000	0.000
36	A	97	LEU	0	0.065	0.027	21.211	-0.344	-0.344	0.000	0.000	0.000	0.000
37	A	98	SER	0	0.036	0.023	23.390	0.563	0.563	0.000	0.000	0.000	0.000
38	A	99	TYR	0	-0.048	-0.070	26.953	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	100	MET	0	-0.023	-0.024	29.859	0.388	0.388	0.000	0.000	0.000	0.000
40	A	101	ALA	0	0.035	0.037	25.306	0.086	0.086	0.000	0.000	0.000	0.000
41	A	102	PHE	0	0.030	0.000	26.093	-0.436	-0.436	0.000	0.000	0.000	0.000
42	A	103	PRO	0	0.047	0.026	28.810	0.284	0.284	0.000	0.000	0.000	0.000
43	A	104	ASN	0	-0.030	-0.013	31.604	0.170	0.170	0.000	0.000	0.000	0.000
44	A	105	ALA	0	0.002	0.040	31.968	0.306	0.306	0.000	0.000	0.000	0.000
45	A	106	SER	0	0.015	-0.006	33.894	0.198	0.198	0.000	0.000	0.000	0.000
46	A	107	LYS	1	0.901	0.933	35.205	8.424	8.424	0.000	0.000	0.000	0.000
47	A	108	LYS	1	0.929	0.970	37.928	7.111	7.111	0.000	0.000	0.000	0.000
48	A	109	ASN	0	-0.042	-0.017	35.206	0.074	0.074	0.000	0.000	0.000	0.000
49	A	110	ARG	1	0.910	0.959	31.976	8.974	8.974	0.000	0.000	0.000	0.000
50	A	111	PRO	0	0.022	0.029	29.818	0.128	0.128	0.000	0.000	0.000	0.000
51	A	112	THR	0	0.012	-0.007	32.151	0.084	0.084	0.000	0.000	0.000	0.000
52	A	113	LEU	0	0.014	0.030	25.798	0.059	0.059	0.000	0.000	0.000	0.000
53	A	114	GLN	0	-0.055	-0.031	28.933	0.560	0.560	0.000	0.000	0.000	0.000
54	A	115	VAL	0	-0.022	-0.025	25.900	-0.406	-0.406	0.000	0.000	0.000	0.000
55	A	116	GLY	0	0.007	0.004	24.990	0.294	0.294	0.000	0.000	0.000	0.000
56	A	117	ASP	-1	-0.773	-0.866	24.848	-11.014	-11.014	0.000	0.000	0.000	0.000
57	A	118	LEU	0	-0.018	-0.012	20.727	-0.552	-0.552	0.000	0.000	0.000	0.000
58	A	119	VAL	0	-0.010	-0.012	20.209	0.532	0.532	0.000	0.000	0.000	0.000
59	A	120	TYR	0	-0.004	-0.020	16.739	-0.808	-0.808	0.000	0.000	0.000	0.000
60	A	121	ALA	0	0.025	0.003	18.609	0.863	0.863	0.000	0.000	0.000	0.000
61	A	122	ARG	1	0.805	0.895	17.967	12.234	12.234	0.000	0.000	0.000	0.000
62	A	123	VAL	0	-0.035	-0.015	13.806	0.675	0.675	0.000	0.000	0.000	0.000
63	A	124	CYS	0	-0.054	-0.016	17.276	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	125	THR	0	-0.001	-0.033	19.261	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	126	ALA	0	-0.008	-0.034	14.188	-0.585	-0.585	0.000	0.000	0.000	0.000
66	A	127	GLU	-1	-0.911	-0.941	15.566	-14.812	-14.812	0.000	0.000	0.000	0.000
67	A	128	LYS	1	0.801	0.873	14.065	16.168	16.168	0.000	0.000	0.000	0.000
68	A	129	DGL	-1	-0.824	-0.893	13.373	-16.457	-16.457	0.000	0.000	0.000	0.000
69	A	130	LEU	0	-0.023	0.002	16.715	0.847	0.847	0.000	0.000	0.000	0.000
70	A	131	GLU	-1	-0.837	-0.877	16.789	-14.238	-14.238	0.000	0.000	0.000	0.000
71	A	132	ALA	0	0.012	0.014	15.444	0.334	0.334	0.000	0.000	0.000	0.000
72	A	133	GLU	-1	-0.875	-0.904	17.435	-12.199	-12.199	0.000	0.000	0.000	0.000
73	A	134	ILE	0	-0.015	-0.019	16.926	-0.751	-0.751	0.000	0.000	0.000	0.000
74	A	135	GLU	-1	-0.820	-0.913	19.875	-11.538	-11.538	0.000	0.000	0.000	0.000
75	A	136	CYS	0	-0.047	-0.030	22.067	-0.595	-0.595	0.000	0.000	0.000	0.000
76	A	137	PHE	0	-0.002	-0.001	24.500	0.471	0.471	0.000	0.000	0.000	0.000
77	A	138	ASP	-1	-0.733	-0.825	24.867	-11.938	-11.938	0.000	0.000	0.000	0.000
78	A	139	SER	0	-0.011	-0.017	25.536	0.286	0.286	0.000	0.000	0.000	0.000
79	A	140	THR	0	-0.080	-0.042	27.396	0.320	0.320	0.000	0.000	0.000	0.000
80	A	141	THR	0	-0.069	-0.073	29.712	0.441	0.441	0.000	0.000	0.000	0.000
81	A	142	GLY	0	-0.004	0.011	30.526	0.334	0.334	0.000	0.000	0.000	0.000
82	A	143	ARG	1	0.845	0.904	30.945	9.783	9.783	0.000	0.000	0.000	0.000
83	A	144	ASP	-1	-0.762	-0.883	28.307	-10.685	-10.685	0.000	0.000	0.000	0.000
84	A	145	ALA	0	-0.026	-0.013	26.007	-0.442	-0.442	0.000	0.000	0.000	0.000
85	A	146	GLY	0	0.015	0.015	25.228	-0.424	-0.424	0.000	0.000	0.000	0.000
86	A	147	PHE	0	-0.063	-0.012	19.707	-0.456	-0.456	0.000	0.000	0.000	0.000
87	A	148	GLY	0	0.006	-0.004	23.509	0.644	0.644	0.000	0.000	0.000	0.000
88	A	149	ILE	0	-0.011	0.001	23.829	-0.678	-0.678	0.000	0.000	0.000	0.000
89	A	150	LEU	0	-0.042	-0.020	20.154	-0.126	-0.126	0.000	0.000	0.000	0.000
90	A	151	GLU	-1	-0.895	-0.954	24.645	-10.343	-10.343	0.000	0.000	0.000	0.000
91	A	152	ASP	-1	-0.876	-0.950	27.540	-10.291	-10.291	0.000	0.000	0.000	0.000
92	A	153	GLY	0	-0.026	-0.010	24.484	0.069	0.069	0.000	0.000	0.000	0.000
93	A	154	MET	0	-0.078	-0.035	22.085	0.077	0.077	0.000	0.000	0.000	0.000
94	A	155	ILE	0	0.030	0.007	16.310	-0.431	-0.431	0.000	0.000	0.000	0.000
95	A	156	ILE	0	-0.054	-0.023	14.573	0.400	0.400	0.000	0.000	0.000	0.000
96	A	157	ASP	-1	-0.781	-0.868	11.991	-23.632	-23.632	0.000	0.000	0.000	0.000
97	A	158	VAL	0	-0.032	-0.030	9.534	0.147	0.147	0.000	0.000	0.000	0.000
98	A	159	ASN	0	0.009	-0.007	5.194	-7.867	-7.867	0.000	0.000	0.000	0.000
99	A	160	LEU	0	0.035	0.001	2.407	-0.902	0.160	0.526	-0.300	-1.288	-0.002
100	A	161	ASN	0	-0.019	0.008	4.024	4.118	4.333	-0.001	-0.019	-0.195	0.000
101	A	162	PHE	0	0.024	0.012	5.659	5.623	5.623	0.000	0.000	0.000	0.000
102	A	163	ALA	0	0.029	0.013	8.259	3.045	3.045	0.000	0.000	0.000	0.000
103	A	164	ARG	1	0.892	0.932	7.762	33.511	33.511	0.000	0.000	0.000	0.000
104	A	165	GLN	0	-0.033	-0.026	8.399	5.123	5.123	0.000	0.000	0.000	0.000
105	A	166	LEU	0	-0.024	-0.014	11.316	2.127	2.127	0.000	0.000	0.000	0.000
106	A	167	LEU	0	0.001	0.012	13.380	1.380	1.380	0.000	0.000	0.000	0.000
107	A	168	PHE	0	-0.006	-0.004	12.361	0.960	0.960	0.000	0.000	0.000	0.000
108	A	169	ASN	0	-0.048	-0.024	13.149	2.032	2.032	0.000	0.000	0.000	0.000
109	A	170	ASN	0	0.041	0.009	15.424	0.331	0.331	0.000	0.000	0.000	0.000
110	A	171	ASP	-1	-0.870	-0.914	17.945	-15.032	-15.032	0.000	0.000	0.000	0.000
111	A	172	PHE	0	-0.017	-0.010	11.852	0.059	0.059	0.000	0.000	0.000	0.000
112	A	173	PRO	0	0.008	0.006	16.417	0.505	0.505	0.000	0.000	0.000	0.000
113	A	174	LEU	0	-0.008	0.006	15.239	0.884	0.884	0.000	0.000	0.000	0.000
114	A	175	LEU	0	0.065	0.028	18.480	0.792	0.792	0.000	0.000	0.000	0.000
115	A	176	LYS	1	0.861	0.916	19.333	16.464	16.464	0.000	0.000	0.000	0.000
116	A	177	VAL	0	-0.031	-0.018	21.339	0.674	0.674	0.000	0.000	0.000	0.000
117	A	178	LEU	0	0.018	0.010	20.321	0.490	0.490	0.000	0.000	0.000	0.000
118	A	179	ALA	0	0.020	0.023	24.016	0.514	0.514	0.000	0.000	0.000	0.000
119	A	180	ALA	0	-0.058	-0.024	26.573	0.476	0.476	0.000	0.000	0.000	0.000
120	A	181	HIS	0	-0.077	-0.046	26.095	0.538	0.538	0.000	0.000	0.000	0.000
121	A	182	THR	0	-0.026	-0.013	26.962	0.502	0.502	0.000	0.000	0.000	0.000
122	A	183	LYS	1	0.876	0.930	28.371	8.949	8.949	0.000	0.000	0.000	0.000
123	A	184	PHE	0	-0.035	-0.023	22.221	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	185	GLU	-1	-0.814	-0.892	25.285	-11.242	-11.242	0.000	0.000	0.000	0.000
125	A	186	VAL	0	-0.034	-0.045	18.720	-0.348	-0.348	0.000	0.000	0.000	0.000
126	A	187	ALA	0	0.023	0.035	19.238	0.318	0.318	0.000	0.000	0.000	0.000
127	A	188	ILE	0	-0.011	-0.015	13.295	-0.661	-0.661	0.000	0.000	0.000	0.000
128	A	189	GLY	0	0.043	0.037	13.553	0.440	0.440	0.000	0.000	0.000	0.000
129	A	190	LEU	0	-0.013	-0.014	9.931	-2.242	-2.242	0.000	0.000	0.000	0.000
130	A	191	ASN	0	-0.043	-0.036	8.131	-3.694	-3.694	0.000	0.000	0.000	0.000
131	A	192	GLY	0	-0.026	-0.021	8.416	-1.359	-1.359	0.000	0.000	0.000	0.000
132	A	193	LYS	1	0.774	0.882	8.957	22.527	22.527	0.000	0.000	0.000	0.000
133	A	194	ILE	0	0.000	0.005	12.668	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	195	TRP	0	-0.013	0.004	15.193	0.037	0.037	0.000	0.000	0.000	0.000
135	A	196	VAL	0	0.001	-0.003	18.873	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	197	LYS	1	0.867	0.950	21.722	11.361	11.361	0.000	0.000	0.000	0.000
137	A	198	CYS	0	-0.083	-0.039	25.550	-0.204	-0.204	0.000	0.000	0.000	0.000
138	A	199	GLU	-1	-0.810	-0.883	28.604	-9.027	-9.027	0.000	0.000	0.000	0.000
139	A	200	GLU	-1	-0.823	-0.910	31.366	-8.812	-8.812	0.000	0.000	0.000	0.000
140	A	201	LEU	0	0.017	0.021	29.208	-0.489	-0.489	0.000	0.000	0.000	0.000
141	A	202	SER	0	0.039	0.007	29.374	-0.330	-0.330	0.000	0.000	0.000	0.000
142	A	203	ASN	0	0.045	0.001	28.906	-0.227	-0.227	0.000	0.000	0.000	0.000
143	A	204	THR	0	0.029	0.019	25.269	-0.581	-0.581	0.000	0.000	0.000	0.000
144	A	205	LEU	0	0.024	0.003	24.593	-0.681	-0.681	0.000	0.000	0.000	0.000
145	A	206	ALA	0	0.021	0.026	24.469	-0.552	-0.552	0.000	0.000	0.000	0.000
146	A	207	CYS	0	-0.019	0.011	22.299	-0.610	-0.610	0.000	0.000	0.000	0.000
147	A	208	TYR	0	0.004	0.003	19.970	-0.785	-0.785	0.000	0.000	0.000	0.000
148	A	209	ARG	1	0.786	0.851	19.668	10.899	10.899	0.000	0.000	0.000	0.000
149	A	210	THR	0	-0.024	-0.030	19.963	-0.556	-0.556	0.000	0.000	0.000	0.000
150	A	211	ILE	0	0.018	0.005	15.469	-0.887	-0.887	0.000	0.000	0.000	0.000
151	A	212	MET	0	0.025	0.021	15.379	-1.460	-1.460	0.000	0.000	0.000	0.000
152	A	213	GLU	-1	-0.738	-0.826	15.172	-15.826	-15.826	0.000	0.000	0.000	0.000
153	A	214	CYS	0	-0.056	-0.028	15.390	-0.269	-0.269	0.000	0.000	0.000	0.000
154	A	215	CYS	0	-0.050	-0.003	10.136	-2.342	-2.342	0.000	0.000	0.000	0.000
155	A	216	GLN	0	-0.043	-0.020	10.721	-2.743	-2.743	0.000	0.000	0.000	0.000
156	A	217	LYS	1	0.880	0.945	12.787	16.303	16.303	0.000	0.000	0.000	0.000
157	A	218	ASN	0	-0.045	-0.027	8.454	-3.520	-3.520	0.000	0.000	0.000	0.000
158	A	219	ASP	-1	-0.850	-0.925	11.703	-19.801	-19.801	0.000	0.000	0.000	0.000
159	A	220	THR	0	-0.012	-0.018	13.624	1.241	1.241	0.000	0.000	0.000	0.000
160	A	221	ALA	0	-0.002	0.000	16.053	0.875	0.875	0.000	0.000	0.000	0.000
161	A	222	ALA	0	0.009	0.009	18.120	0.912	0.912	0.000	0.000	0.000	0.000
162	A	223	PHE	0	0.035	0.007	13.196	0.673	0.673	0.000	0.000	0.000	0.000
163	A	224	LYS	1	0.980	0.994	19.354	12.085	12.085	0.000	0.000	0.000	0.000
164	A	225	ASP	-1	-0.807	-0.906	22.869	-11.173	-11.173	0.000	0.000	0.000	0.000
165	A	226	ILE	0	-0.034	-0.011	18.297	0.403	0.403	0.000	0.000	0.000	0.000
166	A	227	ALA	0	0.021	0.016	22.439	0.426	0.426	0.000	0.000	0.000	0.000
167	A	228	LYS	1	0.821	0.902	24.116	11.534	11.534	0.000	0.000	0.000	0.000
168	A	229	ARG	1	0.786	0.865	22.204	13.699	13.699	0.000	0.000	0.000	0.000
169	A	230	GLN	0	-0.019	-0.024	22.285	0.731	0.731	0.000	0.000	0.000	0.000
170	A	231	PHE	0	0.074	0.040	24.376	0.012	0.012	0.000	0.000	0.000	0.000
171	A	232	LYS	1	0.837	0.925	28.738	10.021	10.021	0.000	0.000	0.000	0.000
172	A	233	GLU	-1	-0.820	-0.888	30.620	-10.271	-10.271	0.000	0.000	0.000	0.000
173	A	234	ILE	0	-0.015	0.001	29.727	0.198	0.198	0.000	0.000	0.000	0.000
174	A	235	LEU	0	-0.029	-0.002	33.675	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	236	THR	0	-0.030	-0.026	31.560	0.188	0.188	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:LYS)