FMO DATABASE

FMODB ID: V56R1

Calculation Name: 4KXR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KXR

Chain ID: B

ChEMBL ID:

UniProt ID: O53943

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptHSide
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	174
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1515794.724229
FMO2-HF: Nuclear repulsion	1444879.258324
FMO2-HF: Total energy	-70915.465905
FMO2-MP2: Total energy	-71119.027896

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:1:MET)

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

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.
-5.745	-2.381	9.83	-4.337	-8.857	-0.011

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.008

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	3	PHE	0	0.045	0.007	2.721	-2.869	0.640	3.091	-2.334	-4.265	-0.015
4	B	4	GLU	-1	-0.700	-0.835	5.389	-2.717	-2.709	-0.001	-0.005	-0.002	0.000
5	B	5	ALA	0	-0.088	-0.029	6.736	0.325	0.325	0.000	0.000	0.000	0.000
6	B	6	TYR	0	-0.095	-0.049	4.954	0.259	0.259	0.000	0.000	0.000	0.000
7	B	7	PRO	0	0.044	0.033	9.891	-0.041	-0.041	0.000	0.000	0.000	0.000
8	B	8	PRO	0	0.068	0.034	12.406	0.039	0.039	0.000	0.000	0.000	0.000
9	B	9	GLU	-1	-0.820	-0.901	14.182	-0.081	-0.081	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.083	-0.042	10.011	0.073	0.073	0.000	0.000	0.000	0.000
11	B	11	ASN	0	-0.019	-0.018	8.372	0.224	0.224	0.000	0.000	0.000	0.000
12	B	12	SER	0	0.047	0.004	10.925	0.123	0.123	0.000	0.000	0.000	0.000
13	B	13	ALA	0	-0.030	-0.016	14.461	0.055	0.055	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.082	-0.045	9.665	0.041	0.041	0.000	0.000	0.000	0.000
15	B	15	ILE	0	-0.033	-0.001	11.134	0.106	0.106	0.000	0.000	0.000	0.000
16	B	16	TYR	0	-0.035	-0.010	13.583	-0.012	-0.012	0.000	0.000	0.000	0.000
17	B	17	ALA	0	-0.045	0.001	16.029	-0.018	-0.018	0.000	0.000	0.000	0.000
18	B	18	GLY	0	-0.011	-0.009	16.095	0.054	0.054	0.000	0.000	0.000	0.000
19	B	19	PRO	0	-0.054	-0.040	16.228	-0.030	-0.030	0.000	0.000	0.000	0.000
20	B	20	GLY	0	0.084	0.056	17.424	-0.035	-0.035	0.000	0.000	0.000	0.000
21	B	21	PRO	0	0.025	0.005	16.889	0.027	0.027	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.869	-0.938	17.908	0.189	0.189	0.000	0.000	0.000	0.000
23	B	23	SER	0	-0.050	-0.030	17.693	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	24	MET	0	0.032	0.012	11.626	-0.019	-0.019	0.000	0.000	0.000	0.000
25	B	25	LEU	0	0.041	0.019	17.633	-0.021	-0.021	0.000	0.000	0.000	0.000
26	B	26	ALA	0	-0.071	-0.041	20.851	-0.020	-0.020	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.015	0.006	18.653	-0.015	-0.015	0.000	0.000	0.000	0.000
28	B	28	ALA	0	0.035	0.025	19.748	-0.013	-0.013	0.000	0.000	0.000	0.000
29	B	29	ARG	1	0.936	0.969	21.184	-0.190	-0.190	0.000	0.000	0.000	0.000
30	B	30	ALA	0	-0.006	0.003	23.186	-0.013	-0.013	0.000	0.000	0.000	0.000
31	B	31	TRP	0	0.042	-0.002	18.567	-0.017	-0.017	0.000	0.000	0.000	0.000
32	B	32	ARG	1	0.884	0.938	23.317	-0.149	-0.149	0.000	0.000	0.000	0.000
33	B	33	SER	0	-0.012	-0.010	25.975	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	34	LEU	0	0.009	0.018	24.029	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.850	-0.922	25.821	0.120	0.120	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.024	-0.016	27.659	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	37	GLU	-1	-0.925	-0.972	30.905	0.089	0.089	0.000	0.000	0.000	0.000
38	B	38	MET	0	-0.020	-0.024	28.478	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	39	THR	0	0.015	0.009	30.686	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	40	ALA	0	0.010	0.005	32.857	-0.007	-0.007	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.010	0.017	33.747	-0.006	-0.006	0.000	0.000	0.000	0.000
42	B	42	GLN	0	0.043	0.028	33.463	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.871	0.922	34.093	-0.080	-0.080	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.026	-0.026	38.458	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	45	PHE	0	-0.023	0.002	37.985	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	46	ASN	0	0.016	0.004	39.492	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.991	0.999	41.163	-0.053	-0.053	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.031	-0.012	43.076	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.018	-0.006	40.868	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.023	-0.006	44.478	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	SER	0	-0.045	-0.028	47.065	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.007	0.004	47.641	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	53	MET	0	-0.040	-0.035	48.901	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	ASP	-1	-0.982	-0.984	50.792	0.034	0.034	0.000	0.000	0.000	0.000
55	B	55	ALA	0	-0.027	-0.003	52.981	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	56	TRP	0	-0.066	-0.037	53.688	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	57	ALA	0	0.055	0.041	54.292	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	GLY	0	0.031	0.001	54.452	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	PRO	0	-0.010	-0.031	53.835	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	VAL	0	0.033	0.031	52.255	0.001	0.001	0.000	0.000	0.000	0.000
61	B	61	VAL	0	0.072	0.040	49.480	0.002	0.002	0.000	0.000	0.000	0.000
62	B	62	MET	0	-0.046	-0.013	48.642	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	GLN	0	0.049	0.023	47.574	0.001	0.001	0.000	0.000	0.000	0.000
64	B	64	LEU	0	-0.008	0.006	45.802	0.002	0.002	0.000	0.000	0.000	0.000
65	B	65	MET	0	-0.029	-0.016	44.264	0.003	0.003	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.981	-0.997	42.871	0.042	0.042	0.000	0.000	0.000	0.000
67	B	67	ALA	0	-0.023	-0.011	41.831	0.002	0.002	0.000	0.000	0.000	0.000
68	B	68	ALA	0	0.043	0.024	39.868	0.003	0.003	0.000	0.000	0.000	0.000
69	B	69	LYS	1	0.939	0.982	38.359	-0.045	-0.045	0.000	0.000	0.000	0.000
70	B	70	PRO	0	-0.012	-0.020	35.163	0.003	0.003	0.000	0.000	0.000	0.000
71	B	71	PHE	0	0.074	0.042	33.320	0.004	0.004	0.000	0.000	0.000	0.000
72	B	72	VAL	0	0.041	0.015	33.896	0.004	0.004	0.000	0.000	0.000	0.000
73	B	73	ARG	1	0.898	0.952	32.966	-0.061	-0.061	0.000	0.000	0.000	0.000
74	B	74	TRP	0	0.023	0.013	27.065	0.000	0.000	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.018	0.006	29.337	0.006	0.006	0.000	0.000	0.000	0.000
76	B	76	THR	0	-0.043	-0.043	30.322	0.002	0.002	0.000	0.000	0.000	0.000
77	B	77	ASP	-1	-0.858	-0.913	26.621	0.107	0.107	0.000	0.000	0.000	0.000
78	B	78	LEU	0	-0.024	-0.004	24.896	0.009	0.009	0.000	0.000	0.000	0.000
79	B	79	CYS	0	-0.016	-0.012	25.584	0.009	0.009	0.000	0.000	0.000	0.000
80	B	80	VAL	0	0.004	0.015	24.748	0.004	0.004	0.000	0.000	0.000	0.000
81	B	81	GLN	0	-0.018	-0.010	20.129	-0.008	-0.008	0.000	0.000	0.000	0.000
82	B	82	LEU	0	-0.017	-0.011	21.684	0.015	0.015	0.000	0.000	0.000	0.000
83	B	83	SER	0	-0.040	-0.002	23.069	0.008	0.008	0.000	0.000	0.000	0.000
84	B	84	GLU	-1	-0.817	-0.875	18.768	0.165	0.165	0.000	0.000	0.000	0.000
85	B	85	VAL	0	0.002	-0.006	17.426	0.019	0.019	0.000	0.000	0.000	0.000
86	B	86	GLU	-1	-0.841	-0.921	18.309	0.184	0.184	0.000	0.000	0.000	0.000
87	B	87	ARG	1	0.847	0.907	19.744	-0.135	-0.135	0.000	0.000	0.000	0.000
88	B	88	GLN	0	0.065	0.015	14.768	0.029	0.029	0.000	0.000	0.000	0.000
89	B	89	ILE	0	0.004	0.016	14.863	0.044	0.044	0.000	0.000	0.000	0.000
90	B	90	HIS	0	-0.061	-0.032	15.891	0.023	0.023	0.000	0.000	0.000	0.000
91	B	91	GLU	-1	-0.933	-0.950	15.363	0.205	0.205	0.000	0.000	0.000	0.000
92	B	92	ILE	0	-0.004	0.003	10.792	0.023	0.023	0.000	0.000	0.000	0.000
93	B	93	VAL	0	-0.025	-0.018	13.247	0.046	0.046	0.000	0.000	0.000	0.000
94	B	94	ARG	1	0.912	0.959	15.783	-0.198	-0.198	0.000	0.000	0.000	0.000
95	B	95	ALA	0	-0.014	-0.002	12.036	-0.013	-0.013	0.000	0.000	0.000	0.000
96	B	96	TYR	0	-0.012	-0.012	12.666	-0.021	-0.021	0.000	0.000	0.000	0.000
97	B	97	GLU	-1	-0.931	-0.982	13.668	0.195	0.195	0.000	0.000	0.000	0.000
98	B	98	TRP	0	-0.048	-0.031	15.632	-0.032	-0.032	0.000	0.000	0.000	0.000
99	B	99	ALA	0	0.064	0.042	11.750	-0.039	-0.039	0.000	0.000	0.000	0.000
100	B	100	HIS	0	-0.031	-0.021	13.645	-0.053	-0.053	0.000	0.000	0.000	0.000
101	B	101	HIS	0	-0.186	-0.110	16.263	-0.039	-0.039	0.000	0.000	0.000	0.000
102	B	102	ASP	-1	-0.862	-0.927	15.327	0.017	0.017	0.000	0.000	0.000	0.000
103	B	103	MET	0	-0.085	0.001	10.721	-0.067	-0.067	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.020	0.022	15.558	0.012	0.012	0.000	0.000	0.000	0.000
105	B	105	PRO	0	0.009	0.006	17.773	0.020	0.020	0.000	0.000	0.000	0.000
106	B	106	LEU	0	0.033	0.000	17.433	-0.021	-0.021	0.000	0.000	0.000	0.000
107	B	107	ALA	0	-0.039	-0.016	20.595	-0.017	-0.017	0.000	0.000	0.000	0.000
108	B	108	GLN	0	0.013	0.002	22.187	0.006	0.006	0.000	0.000	0.000	0.000
109	B	109	ILE	0	0.067	0.055	17.369	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	110	TYR	0	-0.032	-0.036	20.391	0.001	0.001	0.000	0.000	0.000	0.000
111	B	111	ASN	0	-0.027	-0.006	24.144	0.003	0.003	0.000	0.000	0.000	0.000
112	B	112	ASN	0	0.047	0.041	23.620	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.805	0.874	21.951	0.152	0.152	0.000	0.000	0.000	0.000
114	B	114	ALA	0	-0.039	-0.025	25.650	0.003	0.003	0.000	0.000	0.000	0.000
115	B	115	GLU	-1	-0.942	-0.985	28.981	-0.065	-0.065	0.000	0.000	0.000	0.000
116	B	116	ARG	1	0.857	0.905	26.215	0.139	0.139	0.000	0.000	0.000	0.000
117	B	117	GLN	0	-0.077	-0.055	29.671	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	118	ILE	0	0.022	0.021	31.193	0.004	0.004	0.000	0.000	0.000	0.000
119	B	119	LEU	0	0.013	0.015	32.095	0.003	0.003	0.000	0.000	0.000	0.000
120	B	120	ILE	0	-0.036	-0.024	30.146	0.001	0.001	0.000	0.000	0.000	0.000
121	B	121	ASP	-1	-0.908	-0.936	34.478	-0.049	-0.049	0.000	0.000	0.000	0.000
122	B	122	ASN	0	-0.110	-0.055	36.927	0.007	0.007	0.000	0.000	0.000	0.000
123	B	123	ASN	0	0.005	-0.005	36.022	0.002	0.002	0.000	0.000	0.000	0.000
124	B	124	ALA	0	-0.015	0.004	38.730	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	125	LEU	0	-0.018	-0.022	41.743	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	126	GLY	0	0.005	0.008	38.924	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.079	-0.038	38.771	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	128	PHE	0	0.040	0.024	35.843	0.000	0.000	0.000	0.000	0.000	0.000
129	B	129	THR	0	-0.016	-0.019	33.845	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	130	ALA	0	0.000	0.003	32.752	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	131	GLN	0	0.039	0.025	31.954	-0.004	-0.004	0.000	0.000	0.000	0.000
132	B	132	ILE	0	-0.028	-0.024	29.710	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	133	ALA	0	-0.022	-0.012	28.139	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	134	ASP	-1	-0.887	-0.941	27.124	-0.146	-0.146	0.000	0.000	0.000	0.000
135	B	135	LEU	0	0.005	0.005	26.570	-0.010	-0.010	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.793	-0.867	23.819	-0.170	-0.170	0.000	0.000	0.000	0.000
137	B	137	GLN	0	-0.062	-0.021	21.447	-0.016	-0.016	0.000	0.000	0.000	0.000
138	B	138	GLU	-1	-0.853	-0.911	21.987	-0.144	-0.144	0.000	0.000	0.000	0.000
139	B	139	TYR	0	-0.135	-0.093	17.721	-0.018	-0.018	0.000	0.000	0.000	0.000
140	B	140	ASP	-1	-0.892	-0.966	17.927	-0.363	-0.363	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.857	-0.917	17.228	-0.333	-0.333	0.000	0.000	0.000	0.000
142	B	142	PHE	0	-0.028	-0.026	17.235	-0.012	-0.012	0.000	0.000	0.000	0.000
143	B	143	TRP	0	-0.087	-0.049	11.474	0.085	0.085	0.000	0.000	0.000	0.000
144	B	144	ASP	-1	-0.965	-0.983	12.670	-0.757	-0.757	0.000	0.000	0.000	0.000
145	B	145	GLU	-1	-0.905	-0.943	12.883	-0.311	-0.311	0.000	0.000	0.000	0.000
146	B	146	ASP	-1	-0.734	-0.889	11.475	-0.125	-0.125	0.000	0.000	0.000	0.000
147	B	147	GLY	0	-0.047	-0.016	8.756	0.008	0.008	0.000	0.000	0.000	0.000
148	B	148	GLU	-1	-0.838	-0.916	8.247	-0.764	-0.764	0.000	0.000	0.000	0.000
149	B	149	VAL	0	0.047	0.034	10.329	0.107	0.107	0.000	0.000	0.000	0.000
150	B	150	MET	0	-0.030	-0.030	5.996	0.336	0.336	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.706	0.850	5.717	1.165	1.165	0.000	0.000	0.000	0.000
152	B	152	ASP	-1	-0.805	-0.903	6.752	0.091	0.091	0.000	0.000	0.000	0.000
153	B	153	TYR	0	-0.026	-0.006	8.189	0.175	0.175	0.000	0.000	0.000	0.000
154	B	154	ARG	1	0.901	0.944	2.312	0.607	0.454	6.740	-1.998	-4.590	0.004
155	B	155	LEU	0	-0.024	-0.016	6.274	-0.110	-0.110	0.000	0.000	0.000	0.000
156	B	156	ARG	1	0.958	0.977	8.755	-0.146	-0.146	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.013	-0.003	6.880	-0.097	-0.097	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.025	-0.018	6.082	-0.116	-0.116	0.000	0.000	0.000	0.000
159	B	159	ASP	-1	-0.920	-0.949	7.794	0.094	0.094	0.000	0.000	0.000	0.000
160	B	160	ALA	0	-0.045	-0.019	11.369	-0.061	-0.061	0.000	0.000	0.000	0.000
161	B	161	LEU	0	0.007	-0.008	6.957	-0.059	-0.059	0.000	0.000	0.000	0.000
162	B	162	SER	0	-0.086	-0.035	10.984	-0.067	-0.067	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.871	0.931	12.371	-0.283	-0.283	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.081	-0.028	13.771	-0.029	-0.029	0.000	0.000	0.000	0.000
165	B	165	THR	0	-0.004	0.002	14.856	0.011	0.011	0.000	0.000	0.000	0.000
166	B	166	PRO	0	0.003	-0.003	16.477	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	167	TRP	0	0.027	0.008	18.141	-0.023	-0.023	0.000	0.000	0.000	0.000
168	B	168	LYS	1	0.868	0.928	21.326	-0.131	-0.131	0.000	0.000	0.000	0.000
169	B	169	ALA	0	0.011	0.007	24.230	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	170	PRO	0	-0.003	0.009	27.030	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	171	PRO	0	-0.024	-0.002	30.312	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	172	PRO	0	0.005	-0.008	33.181	0.000	0.000	0.000	0.000	0.000	0.000
173	B	173	ILE	0	0.003	-0.001	36.491	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	174	ALA	0	-0.015	0.000	39.692	-0.003	-0.003	0.000	0.000	0.000	0.000

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