FMO DATABASE

FMODB ID: ZV26N

Calculation Name: 3ENP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ENP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y3C4

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1861108.77761
FMO2-HF: Nuclear repulsion	1791984.846126
FMO2-HF: Total energy	-69123.931484
FMO2-MP2: Total energy	-69324.586438

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-5.302	-4.771	14.81	-5.262	-10.079	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.012

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	3	LEU	0	-0.022	-0.011	3.877	0.038	2.861	0.077	-1.309	-1.591	0.001
4	A	4	THR	0	-0.001	-0.010	6.852	-0.292	-0.292	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.032	-0.017	9.762	0.078	0.078	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.057	0.039	13.188	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.027	-0.012	16.569	0.001	0.001	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.881	-0.933	19.522	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.042	-0.024	22.216	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.034	-0.020	22.905	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.055	0.028	19.995	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.839	-0.928	18.944	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.076	-0.033	19.218	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.851	0.926	13.609	0.087	0.087	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.013	-0.009	13.189	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.003	-0.004	8.319	0.064	0.064	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.020	-0.005	8.426	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.028	0.003	4.643	-0.508	-0.452	-0.001	-0.007	-0.048	0.000
19	A	19	LEU	0	-0.039	-0.010	4.433	0.699	0.803	-0.001	-0.011	-0.092	0.000
20	A	20	PHE	0	0.028	0.008	4.778	-0.625	-0.533	-0.001	-0.005	-0.087	0.000
21	A	21	LYS	1	0.871	0.949	7.395	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.837	-0.915	9.660	0.194	0.194	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.035	-0.015	11.267	0.022	0.022	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.857	0.916	13.736	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.053	0.029	15.540	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.064	0.041	16.716	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.006	-0.015	17.620	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.837	-0.916	20.261	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.033	-0.013	13.881	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.891	0.939	17.932	0.069	0.069	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.747	0.858	20.249	0.047	0.047	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.914	0.950	17.178	0.083	0.083	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.014	0.014	18.808	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.098	-0.059	20.278	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.865	-0.934	23.906	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.015	0.031	21.927	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.055	-0.023	21.232	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.043	-0.021	13.773	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.877	-0.921	15.061	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.008	-0.013	14.432	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.100	-0.063	15.187	0.031	0.031	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.015	-0.001	13.624	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.008	-0.026	13.887	0.050	0.050	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.038	0.027	13.705	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.026	-0.002	11.049	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.058	-0.036	13.218	0.027	0.027	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.013	-0.018	15.972	0.026	0.026	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.036	-0.013	13.388	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.009	-0.001	14.420	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.841	-0.920	13.672	0.023	0.023	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.026	0.006	10.198	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.011	0.010	12.940	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.029	0.007	16.174	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.008	-0.017	12.851	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.005	0.008	13.942	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.037	0.027	17.355	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.005	-0.001	18.976	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.002	-0.006	17.538	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.035	-0.005	19.692	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.905	0.980	22.146	0.055	0.055	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.019	-0.017	22.118	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.040	0.013	21.318	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.035	-0.030	24.222	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.013	0.007	27.213	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.003	-0.019	25.401	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.835	0.928	25.093	0.059	0.059	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.032	-0.010	29.389	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.025	-0.001	31.081	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.906	0.955	31.694	0.036	0.036	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.046	0.005	26.348	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.851	0.907	29.000	0.046	0.046	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.076	-0.065	26.347	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.954	0.967	27.771	0.053	0.053	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.026	0.000	23.697	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.119	0.060	20.659	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.034	0.028	18.835	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.009	-0.003	20.046	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.771	-0.847	22.685	-0.067	-0.067	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.023	0.014	17.207	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.005	0.002	18.423	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.039	-0.027	20.441	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.024	-0.030	22.447	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.028	0.041	17.264	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.025	0.009	21.588	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.036	0.015	24.667	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.057	-0.028	27.684	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.049	-0.009	29.160	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.016	0.011	31.406	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.120	0.048	27.845	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.048	-0.027	27.586	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.869	-0.924	27.845	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.030	0.016	25.071	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.041	0.011	22.933	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.898	0.966	22.581	0.037	0.037	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.857	0.919	23.216	0.047	0.047	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.040	0.018	19.092	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.013	0.022	18.184	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.004	0.019	15.288	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.103	-0.082	18.498	0.021	0.021	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.028	-0.014	19.991	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.028	-0.012	21.190	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.775	-0.843	16.412	-0.099	-0.099	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.023	0.003	15.412	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.040	-0.021	11.378	0.021	0.021	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.004	-0.002	10.601	0.030	0.030	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.023	0.016	8.128	-0.170	-0.170	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.005	0.004	9.109	0.160	0.160	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.007	-0.008	9.803	-0.131	-0.131	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.021	0.008	9.696	0.040	0.040	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.004	-0.010	13.908	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.865	-0.907	14.324	-0.111	-0.111	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.802	-0.890	17.746	-0.058	-0.058	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.049	-0.057	20.524	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.857	-0.892	22.031	-0.055	-0.055	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.763	0.850	21.374	0.070	0.070	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.011	-0.008	16.765	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.036	0.038	13.436	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.034	-0.014	12.519	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.002	-0.008	6.421	0.042	0.042	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.808	-0.917	9.778	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.043	0.037	10.767	0.024	0.024	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.008	0.004	10.500	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.032	-0.023	5.988	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.078	-0.042	9.388	0.035	0.035	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.019	0.032	12.544	0.022	0.022	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.065	-0.033	10.101	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.887	-0.920	11.920	0.079	0.079	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.094	-0.081	11.368	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.047	0.036	6.929	-0.092	-0.092	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.008	0.003	2.047	-2.500	-2.051	2.276	-1.193	-1.533	-0.003
131	A	131	VAL	0	-0.011	0.004	3.638	1.795	3.018	0.028	-0.485	-0.765	-0.001
132	A	132	SER	0	-0.001	-0.011	1.937	-7.235	-8.133	12.303	-6.036	-5.368	-0.019
133	A	133	LEU	0	0.103	0.032	2.739	3.615	0.297	0.129	3.784	-0.595	0.000
134	A	134	LYS	1	0.894	0.959	5.021	-0.597	-0.597	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.014	-0.018	6.505	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.031	0.017	8.143	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.009	-0.011	9.989	0.019	0.019	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.895	-0.941	11.194	0.229	0.229	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.026	-0.007	9.879	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.063	-0.002	13.757	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.066	0.025	15.860	0.027	0.027	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.101	0.039	19.462	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.005	-0.007	21.495	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.829	-0.901	21.754	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.023	0.021	19.426	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.817	0.887	22.522	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.796	0.894	26.005	0.033	0.033	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.062	-0.040	22.795	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.019	-0.009	21.079	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.852	0.942	26.652	0.030	0.030	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.055	0.045	24.739	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.039	0.024	29.305	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.042	0.009	29.706	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.065	-0.025	29.820	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.840	-0.918	25.705	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.789	-0.870	26.629	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.042	-0.014	23.043	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.042	0.023	17.109	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.001	0.013	20.539	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.058	-0.003	21.526	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.041	-0.037	22.638	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.011	-0.009	17.949	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.840	-0.903	21.596	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.018	-0.011	24.623	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.042	-0.022	20.934	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.021	0.004	20.394	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.041	-0.008	24.362	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.827	0.905	26.378	0.023	0.023	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.055	-0.025	20.471	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.057	-0.036	26.026	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.068	-0.045	28.491	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.818	0.939	26.582	0.061	0.061	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.922	-0.959	30.976	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.045	0.016	32.932	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.015	0.023	34.708	0.000	0.000	0.000	0.000	0.000	0.000

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