FMO DATABASE

FMODB ID: 85G8Y

Calculation Name: 4X2H-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4X2H

Chain ID: B

ChEMBL ID:

UniProt ID: G0SET4

Base Structure: X-ray

Registration Date: 2023-06-22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1858126.594482
FMO2-HF: Nuclear repulsion	1787875.456185
FMO2-HF: Total energy	-70251.138297
FMO2-MP2: Total energy	-70456.395383

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(B:2:LEU)

Summations of interaction energy for fragment #1(B:2:LEU)

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.
-11.583	-7.804	1.228	-1.195	-3.811	0.006

Interaction energy analysis for fragmet #1(B:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.013

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	B	4	ARG	1	0.977	0.964	3.170	-7.493	-5.601	0.090	-0.460	-1.522	0.005
4	B	5	ARG	1	0.946	0.980	3.243	-2.621	-1.793	0.036	-0.258	-0.605	0.001
5	B	6	TYR	0	0.035	0.021	2.488	-1.375	-0.316	1.102	-0.477	-1.684	0.000
6	B	7	ALA	0	0.009	0.012	6.763	-0.084	-0.084	0.000	0.000	0.000	0.000
7	B	8	ALA	0	0.037	0.014	8.565	-0.132	-0.132	0.000	0.000	0.000	0.000
8	B	9	LYS	1	0.895	0.940	9.285	-0.264	-0.264	0.000	0.000	0.000	0.000
9	B	10	SER	0	-0.032	-0.014	10.710	-0.075	-0.075	0.000	0.000	0.000	0.000
10	B	11	PHE	0	-0.018	-0.011	12.476	-0.049	-0.049	0.000	0.000	0.000	0.000
11	B	12	VAL	0	0.044	0.022	13.830	-0.056	-0.056	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.837	-0.894	15.138	0.071	0.071	0.000	0.000	0.000	0.000
13	B	14	TRP	0	-0.040	-0.005	16.980	-0.030	-0.030	0.000	0.000	0.000	0.000
14	B	15	TYR	0	0.079	0.027	18.582	-0.028	-0.028	0.000	0.000	0.000	0.000
15	B	16	TYR	0	0.037	-0.033	17.996	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	17	ARG	1	0.827	0.932	18.310	-0.125	-0.125	0.000	0.000	0.000	0.000
17	B	18	GLN	0	-0.027	-0.022	21.910	-0.031	-0.031	0.000	0.000	0.000	0.000
18	B	19	ILE	0	0.038	0.023	24.027	-0.014	-0.014	0.000	0.000	0.000	0.000
19	B	20	ASN	0	-0.047	-0.032	24.065	-0.020	-0.020	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.845	-0.927	25.027	0.074	0.074	0.000	0.000	0.000	0.000
21	B	22	ASN	0	-0.048	-0.019	28.615	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.829	0.928	25.840	-0.083	-0.083	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.009	-0.001	27.904	0.007	0.007	0.000	0.000	0.000	0.000
24	B	25	VAL	0	-0.002	-0.020	23.597	0.003	0.003	0.000	0.000	0.000	0.000
25	B	26	ALA	0	0.033	0.010	24.157	0.017	0.017	0.000	0.000	0.000	0.000
26	B	27	SER	0	-0.031	-0.013	23.959	0.010	0.010	0.000	0.000	0.000	0.000
27	B	28	GLY	0	-0.028	-0.019	20.612	0.000	0.000	0.000	0.000	0.000	0.000
28	B	29	TYR	0	-0.007	-0.015	20.430	0.039	0.039	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.002	-0.012	21.177	-0.020	-0.020	0.000	0.000	0.000	0.000
30	B	31	ASN	0	0.010	0.012	23.338	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	32	ASN	0	-0.031	-0.007	25.618	-0.021	-0.021	0.000	0.000	0.000	0.000
32	B	33	ASN	0	-0.010	-0.002	21.151	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	34	ALA	0	0.040	0.035	24.708	0.001	0.001	0.000	0.000	0.000	0.000
34	B	35	THR	0	-0.003	-0.024	22.490	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	36	TYR	0	-0.030	-0.045	18.143	0.006	0.006	0.000	0.000	0.000	0.000
36	B	37	THR	0	0.017	0.007	24.835	0.002	0.002	0.000	0.000	0.000	0.000
37	B	38	LYS	1	0.910	0.959	28.210	-0.063	-0.063	0.000	0.000	0.000	0.000
38	B	39	ALA	0	-0.049	-0.029	25.910	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	40	GLY	0	0.014	0.017	27.926	0.005	0.005	0.000	0.000	0.000	0.000
40	B	41	HIS	0	-0.084	-0.057	22.605	0.027	0.027	0.000	0.000	0.000	0.000
41	B	42	PRO	0	0.012	0.019	25.857	-0.010	-0.010	0.000	0.000	0.000	0.000
42	B	43	PRO	0	0.016	-0.002	26.764	0.012	0.012	0.000	0.000	0.000	0.000
43	B	44	ALA	0	-0.011	-0.009	24.255	0.011	0.011	0.000	0.000	0.000	0.000
44	B	45	ASP	-1	-0.838	-0.906	24.793	0.249	0.249	0.000	0.000	0.000	0.000
45	B	46	ILE	0	0.019	0.026	25.209	0.027	0.027	0.000	0.000	0.000	0.000
46	B	47	THR	0	-0.040	-0.029	26.799	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	48	ILE	0	0.036	0.022	27.237	0.017	0.017	0.000	0.000	0.000	0.000
48	B	49	ASN	0	0.012	-0.005	28.932	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	50	GLY	0	-0.029	-0.006	30.715	-0.009	-0.009	0.000	0.000	0.000	0.000
50	B	51	ARG	1	0.886	0.937	32.474	-0.130	-0.130	0.000	0.000	0.000	0.000
51	B	52	VAL	0	0.022	0.006	31.351	0.011	0.011	0.000	0.000	0.000	0.000
52	B	53	VAL	0	-0.051	-0.021	30.424	-0.011	-0.011	0.000	0.000	0.000	0.000
53	B	54	ALA	0	0.010	0.015	31.174	0.009	0.009	0.000	0.000	0.000	0.000
54	B	55	THR	0	-0.034	-0.051	30.798	0.002	0.002	0.000	0.000	0.000	0.000
55	B	56	PRO	0	0.028	0.009	26.820	0.004	0.004	0.000	0.000	0.000	0.000
56	B	57	GLU	-1	-0.770	-0.860	28.777	0.133	0.133	0.000	0.000	0.000	0.000
57	B	58	GLU	-1	-0.777	-0.846	31.721	0.124	0.124	0.000	0.000	0.000	0.000
58	B	59	TRP	0	0.039	0.004	25.041	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	60	ASP	-1	-0.718	-0.876	28.776	0.140	0.140	0.000	0.000	0.000	0.000
60	B	61	THR	0	-0.128	-0.069	30.714	-0.011	-0.011	0.000	0.000	0.000	0.000
61	B	62	MET	0	0.035	0.034	32.172	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	63	LEU	0	-0.016	0.000	27.070	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	64	LYS	1	0.856	0.923	31.664	-0.104	-0.104	0.000	0.000	0.000	0.000
64	B	65	GLU	-1	-0.900	-0.945	34.677	0.099	0.099	0.000	0.000	0.000	0.000
65	B	66	GLN	0	-0.001	0.022	30.568	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	67	ARG	1	0.817	0.909	30.596	-0.113	-0.113	0.000	0.000	0.000	0.000
67	B	68	ALA	0	-0.045	-0.021	35.330	-0.011	-0.011	0.000	0.000	0.000	0.000
68	B	76	SER	0	0.047	0.023	42.081	0.001	0.001	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.028	-0.031	43.627	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	78	LEU	0	-0.023	0.004	38.935	0.002	0.002	0.000	0.000	0.000	0.000
71	B	79	PRO	0	0.024	0.026	42.409	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	80	ILE	0	0.034	-0.003	42.433	0.003	0.003	0.000	0.000	0.000	0.000
73	B	81	GLY	0	0.004	0.003	39.923	0.000	0.000	0.000	0.000	0.000	0.000
74	B	82	ARG	1	0.788	0.903	37.619	-0.065	-0.065	0.000	0.000	0.000	0.000
75	B	83	LYS	1	0.829	0.903	29.982	-0.104	-0.104	0.000	0.000	0.000	0.000
76	B	84	PRO	0	0.011	0.003	35.075	0.004	0.004	0.000	0.000	0.000	0.000
77	B	85	VAL	0	0.039	0.027	29.967	0.003	0.003	0.000	0.000	0.000	0.000
78	B	86	ARG	1	0.682	0.812	27.380	-0.118	-0.118	0.000	0.000	0.000	0.000
79	B	87	TYR	0	-0.007	-0.015	24.142	0.009	0.009	0.000	0.000	0.000	0.000
80	B	88	ASP	-1	-0.764	-0.837	23.091	0.141	0.141	0.000	0.000	0.000	0.000
81	B	89	VAL	0	-0.039	-0.030	16.832	0.013	0.013	0.000	0.000	0.000	0.000
82	B	90	ASP	-1	-0.795	-0.875	19.210	0.205	0.205	0.000	0.000	0.000	0.000
83	B	91	CYS	0	-0.073	-0.035	15.808	0.017	0.017	0.000	0.000	0.000	0.000
84	B	92	PHE	0	0.021	-0.006	9.815	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	93	ASP	-1	-0.851	-0.922	9.701	1.560	1.560	0.000	0.000	0.000	0.000
86	B	94	VAL	0	-0.019	-0.005	7.199	-0.057	-0.057	0.000	0.000	0.000	0.000
87	B	95	HIS	1	0.871	0.937	8.498	-0.685	-0.685	0.000	0.000	0.000	0.000
88	B	96	VAL	0	0.011	-0.003	6.531	-0.118	-0.118	0.000	0.000	0.000	0.000
89	B	97	ILE	0	-0.021	-0.013	9.570	-0.075	-0.075	0.000	0.000	0.000	0.000
90	B	98	ASN	0	0.033	0.015	12.556	-0.118	-0.118	0.000	0.000	0.000	0.000
91	B	99	ALA	0	0.021	0.015	9.331	0.072	0.072	0.000	0.000	0.000	0.000
92	B	100	ASP	-1	-0.759	-0.844	10.806	0.065	0.065	0.000	0.000	0.000	0.000
93	B	101	TYR	0	-0.002	-0.005	13.616	-0.042	-0.042	0.000	0.000	0.000	0.000
94	B	102	ARG	1	0.900	0.911	15.587	-0.173	-0.173	0.000	0.000	0.000	0.000
95	B	103	PHE	0	0.042	0.035	18.757	-0.026	-0.026	0.000	0.000	0.000	0.000
96	B	104	ALA	0	0.027	0.005	20.432	0.011	0.011	0.000	0.000	0.000	0.000
97	B	105	ALA	0	-0.009	0.012	19.029	-0.011	-0.011	0.000	0.000	0.000	0.000
98	B	106	PRO	0	-0.009	-0.006	19.575	-0.015	-0.015	0.000	0.000	0.000	0.000
99	B	107	GLN	0	0.012	0.003	20.146	0.007	0.007	0.000	0.000	0.000	0.000
100	B	108	ARG	1	1.014	1.000	18.525	0.028	0.028	0.000	0.000	0.000	0.000
101	B	109	MET	0	-0.044	-0.014	14.450	-0.032	-0.032	0.000	0.000	0.000	0.000
102	B	110	ILE	0	-0.026	-0.028	15.186	0.005	0.005	0.000	0.000	0.000	0.000
103	B	111	GLU	-1	-0.917	-0.947	16.623	-0.085	-0.085	0.000	0.000	0.000	0.000
104	B	112	GLN	0	-0.020	-0.009	14.707	-0.007	-0.007	0.000	0.000	0.000	0.000
105	B	113	HIS	1	0.742	0.839	10.644	0.261	0.261	0.000	0.000	0.000	0.000
106	B	114	ALA	0	0.123	0.077	12.178	0.109	0.109	0.000	0.000	0.000	0.000
107	B	115	PRO	0	-0.009	-0.026	10.802	-0.017	-0.017	0.000	0.000	0.000	0.000
108	B	116	THR	0	-0.001	-0.003	7.839	0.284	0.284	0.000	0.000	0.000	0.000
109	B	117	ASP	-1	-0.830	-0.893	6.322	-0.803	-0.803	0.000	0.000	0.000	0.000
110	B	118	GLY	0	-0.015	-0.007	4.922	-0.186	-0.186	0.000	0.000	0.000	0.000
111	B	119	VAL	0	0.036	0.028	5.958	0.213	0.213	0.000	0.000	0.000	0.000
112	B	120	ARG	1	0.768	0.876	9.069	-0.019	-0.019	0.000	0.000	0.000	0.000
113	B	121	MET	0	-0.042	-0.016	6.174	0.581	0.581	0.000	0.000	0.000	0.000
114	B	122	MET	0	0.038	0.035	10.049	-0.092	-0.092	0.000	0.000	0.000	0.000
115	B	123	MET	0	-0.073	-0.040	9.105	0.379	0.379	0.000	0.000	0.000	0.000
116	B	124	ALA	0	0.068	0.056	12.132	-0.171	-0.171	0.000	0.000	0.000	0.000
117	B	125	LEU	0	-0.054	-0.027	11.937	0.236	0.236	0.000	0.000	0.000	0.000
118	B	126	THR	0	-0.025	-0.005	13.893	-0.118	-0.118	0.000	0.000	0.000	0.000
119	B	127	VAL	0	0.010	-0.015	14.880	0.072	0.072	0.000	0.000	0.000	0.000
120	B	128	SER	0	0.016	0.003	17.262	-0.044	-0.044	0.000	0.000	0.000	0.000
121	B	129	GLY	0	-0.010	-0.001	19.644	0.009	0.009	0.000	0.000	0.000	0.000
122	B	130	SER	0	-0.017	-0.010	22.317	-0.015	-0.015	0.000	0.000	0.000	0.000
123	B	131	VAL	0	-0.035	-0.010	25.820	0.000	0.000	0.000	0.000	0.000	0.000
124	B	132	TYR	0	0.003	-0.001	26.876	-0.008	-0.008	0.000	0.000	0.000	0.000
125	B	133	PHE	0	0.017	-0.004	31.285	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	134	GLY	0	0.062	0.008	34.538	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	135	ALA	0	0.014	0.031	33.251	-0.005	-0.005	0.000	0.000	0.000	0.000
128	B	136	SER	0	-0.024	-0.058	35.369	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	137	PRO	0	-0.046	-0.037	32.420	0.005	0.005	0.000	0.000	0.000	0.000
130	B	138	ARG	1	0.915	0.950	30.028	-0.043	-0.043	0.000	0.000	0.000	0.000
131	B	139	SER	0	0.017	0.025	31.069	0.001	0.001	0.000	0.000	0.000	0.000
132	B	140	THR	0	-0.033	-0.041	28.245	0.009	0.009	0.000	0.000	0.000	0.000
133	B	141	ASP	-1	-0.815	-0.881	31.249	0.084	0.084	0.000	0.000	0.000	0.000
134	B	142	ASP	-1	-0.736	-0.827	34.748	0.068	0.068	0.000	0.000	0.000	0.000
135	B	143	TYR	0	-0.017	-0.015	33.445	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	144	VAL	0	-0.013	0.010	36.398	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	145	ILE	0	-0.006	-0.009	34.658	0.001	0.001	0.000	0.000	0.000	0.000
138	B	146	LYS	1	0.908	0.958	27.426	-0.148	-0.148	0.000	0.000	0.000	0.000
139	B	147	GLN	0	-0.063	-0.024	30.265	0.002	0.002	0.000	0.000	0.000	0.000
140	B	148	HIS	0	0.035	0.023	23.227	0.007	0.007	0.000	0.000	0.000	0.000
141	B	149	PHE	0	-0.027	-0.023	21.341	-0.010	-0.010	0.000	0.000	0.000	0.000
142	B	150	ASN	0	0.023	0.013	20.209	0.036	0.036	0.000	0.000	0.000	0.000
143	B	151	ASP	-1	-0.754	-0.844	20.056	0.274	0.274	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.030	-0.020	18.437	0.053	0.053	0.000	0.000	0.000	0.000
145	B	153	PHE	0	0.017	-0.008	16.660	-0.050	-0.050	0.000	0.000	0.000	0.000
146	B	154	ILE	0	0.013	0.012	16.424	0.094	0.094	0.000	0.000	0.000	0.000
147	B	155	LEU	0	-0.033	-0.011	12.884	-0.070	-0.070	0.000	0.000	0.000	0.000
148	B	156	VAL	0	0.028	0.013	14.657	0.090	0.090	0.000	0.000	0.000	0.000
149	B	157	PRO	0	0.028	0.007	12.821	-0.027	-0.027	0.000	0.000	0.000	0.000
150	B	158	ASN	0	0.008	0.018	14.699	-0.049	-0.049	0.000	0.000	0.000	0.000
151	B	159	TRP	0	0.040	-0.006	14.991	-0.036	-0.036	0.000	0.000	0.000	0.000
152	B	160	ASP	-1	-0.774	-0.849	18.299	0.034	0.034	0.000	0.000	0.000	0.000
153	B	161	VAL	0	-0.096	-0.050	15.755	-0.018	-0.018	0.000	0.000	0.000	0.000
154	B	162	LEU	0	-0.047	-0.015	11.189	-0.034	-0.034	0.000	0.000	0.000	0.000
155	B	163	GLU	-1	-0.860	-0.909	11.610	-0.251	-0.251	0.000	0.000	0.000	0.000
156	B	164	LYS	1	0.822	0.915	15.094	-0.023	-0.023	0.000	0.000	0.000	0.000
157	B	165	PRO	0	0.041	0.015	18.512	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	166	GLY	0	0.011	0.000	19.828	0.015	0.015	0.000	0.000	0.000	0.000
159	B	167	ALA	0	-0.016	0.003	18.235	0.009	0.009	0.000	0.000	0.000	0.000
160	B	168	ARG	1	0.939	0.967	17.517	0.076	0.076	0.000	0.000	0.000	0.000
161	B	169	SER	0	0.021	0.008	17.058	0.005	0.005	0.000	0.000	0.000	0.000
162	B	170	GLY	0	0.044	0.020	18.447	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	171	ARG	1	0.880	0.938	13.025	-0.325	-0.325	0.000	0.000	0.000	0.000
164	B	172	LYS	1	0.952	0.984	11.570	-0.013	-0.013	0.000	0.000	0.000	0.000
165	B	173	TYR	0	-0.007	-0.021	9.199	0.028	0.028	0.000	0.000	0.000	0.000
166	B	174	LEU	0	-0.014	0.004	14.246	-0.018	-0.018	0.000	0.000	0.000	0.000
167	B	175	ILE	0	0.002	0.002	17.786	0.054	0.054	0.000	0.000	0.000	0.000
168	B	176	ALA	0	0.038	0.021	19.390	-0.043	-0.043	0.000	0.000	0.000	0.000
169	B	177	SER	0	-0.027	-0.020	20.475	-0.019	-0.019	0.000	0.000	0.000	0.000
170	B	178	HIS	0	-0.053	-0.035	20.601	0.034	0.034	0.000	0.000	0.000	0.000
171	B	179	LYS	1	0.826	0.910	22.356	-0.298	-0.298	0.000	0.000	0.000	0.000
172	B	180	TYR	0	0.031	0.015	23.054	0.020	0.020	0.000	0.000	0.000	0.000
173	B	181	ARG	1	0.892	0.930	25.199	-0.217	-0.217	0.000	0.000	0.000	0.000
174	B	182	ALA	0	0.037	0.025	26.244	0.012	0.012	0.000	0.000	0.000	0.000
175	B	183	TYR	0	0.032	0.027	26.382	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:LEU)