FMO DATABASE

FMODB ID: 6N29Z

Calculation Name: 1OGH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OGH

Chain ID: A

ChEMBL ID:

UniProt ID: Q57872

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	OptH
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	-1800754.435902
FMO2-HF: Nuclear repulsion	1731554.30729
FMO2-HF: Total energy	-69200.128612
FMO2-MP2: Total energy	-69405.270055

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.
-3.586	1.404	0.292	-2.136	-3.146	0.003

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 : 0.019 / q_NPA : 0.010

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	-0.046	-0.020	3.801	-0.671	1.760	-0.018	-1.127	-1.286	0.006
4	A	4	SER	0	-0.029	-0.018	5.961	0.200	0.200	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.826	-0.921	8.056	-0.050	-0.050	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.933	0.944	10.626	-0.563	-0.563	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.798	-0.885	6.647	0.123	0.123	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.041	-0.023	9.687	-0.103	-0.103	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.002	-0.006	11.541	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.882	-0.920	11.777	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.019	-0.038	7.355	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.016	0.021	12.909	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.096	-0.045	16.069	0.047	0.047	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.080	-0.051	15.117	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.893	0.940	17.729	0.238	0.238	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.921	0.986	10.226	0.513	0.513	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.027	0.016	10.268	-0.070	-0.070	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.067	-0.017	14.787	0.095	0.095	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.030	0.005	15.263	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.871	0.979	19.443	0.302	0.302	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.053	0.005	23.289	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.056	0.017	17.134	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.013	0.004	21.420	0.044	0.044	0.000	0.000	0.000	0.000
24	A	24	LYS	1	1.028	1.000	19.728	0.059	0.059	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.917	-0.956	19.633	-0.112	-0.112	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.117	-0.063	19.762	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.023	0.010	14.059	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.034	0.027	15.160	0.068	0.068	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.004	-0.028	12.642	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.018	-0.010	8.318	0.097	0.097	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.018	0.006	10.003	-0.207	-0.207	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.043	0.035	12.459	0.124	0.124	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.824	-0.900	15.543	-0.349	-0.349	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.035	-0.015	18.407	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.063	-0.064	20.912	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.044	-0.005	24.641	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.042	0.026	27.245	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.952	-0.994	29.520	-0.154	-0.154	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.927	-0.965	32.078	-0.154	-0.154	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.012	-0.025	30.555	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.034	0.001	31.969	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.014	-0.032	33.492	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.018	-0.001	30.315	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.951	-0.981	36.847	-0.114	-0.114	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.777	-0.857	39.305	-0.119	-0.119	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-1.003	-0.998	40.229	-0.096	-0.096	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.019	-0.021	38.590	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.040	-0.024	33.730	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.769	-0.863	35.392	-0.134	-0.134	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	-0.015	29.300	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.115	-0.060	33.454	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.821	0.902	35.831	0.128	0.128	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.932	-0.959	35.618	-0.174	-0.174	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.027	-0.013	32.572	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.036	-0.014	36.690	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.028	-0.017	35.860	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.964	0.993	37.895	0.116	0.116	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.955	0.970	32.589	0.168	0.168	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.039	-0.009	36.643	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.957	0.983	36.231	0.124	0.124	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.037	0.001	34.173	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.936	0.967	37.545	0.085	0.085	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.044	-0.051	37.174	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.008	0.006	35.657	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.003	0.012	33.501	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.008	0.002	35.436	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.017	0.007	31.879	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.037	-0.020	34.995	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.024	0.011	34.834	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.043	0.013	35.415	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.037	-0.009	37.207	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.014	-0.005	39.371	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.045	-0.012	41.885	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.002	-0.009	40.829	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.029	0.026	45.167	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.873	-0.957	47.909	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.963	-0.974	49.799	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.888	0.954	45.419	0.070	0.070	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.065	0.020	44.139	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.029	0.009	46.067	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.008	0.004	45.892	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.004	-0.024	42.742	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.933	0.971	44.127	0.085	0.085	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.931	-0.962	45.197	-0.060	-0.060	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.854	0.957	45.074	0.064	0.064	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.046	-0.050	40.837	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.028	0.004	41.452	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.013	0.004	38.771	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.828	-0.921	39.938	-0.100	-0.100	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.024	-0.023	38.325	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.002	-0.003	39.326	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.001	0.012	35.271	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.831	-0.927	37.308	-0.099	-0.099	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.002	0.000	34.782	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.035	-0.003	31.674	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.023	-0.009	31.128	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.021	0.018	27.498	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.037	0.015	27.832	0.019	0.019	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.025	-0.022	25.656	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.001	0.009	21.061	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.037	-0.038	24.499	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.840	-0.900	21.205	-0.310	-0.310	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.086	-0.075	22.489	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.008	-0.014	15.506	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.858	-0.909	18.007	-0.329	-0.329	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.040	-0.008	12.124	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.011	0.019	11.527	0.088	0.088	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.044	0.003	12.813	-0.152	-0.152	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.761	-0.872	8.972	-1.006	-1.006	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.037	-0.020	6.803	-0.486	-0.486	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.019	0.021	7.502	0.398	0.398	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.001	-0.015	8.245	-0.504	-0.504	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.037	-0.032	10.311	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.012	-0.025	11.856	0.018	0.018	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.005	0.006	13.768	0.088	0.088	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.021	0.013	16.495	0.024	0.024	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.929	0.976	19.446	0.219	0.219	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.053	0.009	19.515	0.019	0.019	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.058	-0.039	21.588	0.015	0.015	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.014	0.011	24.480	0.016	0.016	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.070	0.045	23.684	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.898	0.936	21.685	0.143	0.143	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.036	-0.003	26.817	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.001	0.001	27.843	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.008	0.026	26.831	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.020	-0.005	23.986	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.056	0.022	22.641	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	HIS	0	-0.024	-0.031	18.395	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.038	-0.017	21.869	0.021	0.021	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.002	0.010	19.020	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.011	-0.020	14.359	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.091	0.052	14.653	-0.078	-0.078	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.052	-0.012	6.479	-0.126	-0.126	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.023	0.002	12.595	0.135	0.135	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.860	-0.921	12.601	-0.841	-0.841	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.012	-0.011	11.193	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.009	-0.004	12.939	0.110	0.110	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.037	0.000	15.775	0.079	0.079	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.923	0.954	17.639	0.343	0.343	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.041	0.022	20.437	0.032	0.032	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.902	0.962	21.025	0.224	0.224	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.027	0.016	17.743	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.027	0.013	21.551	0.040	0.040	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.057	-0.025	22.171	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.803	-0.903	23.011	-0.323	-0.323	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.053	-0.027	25.605	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.041	0.025	27.941	0.015	0.015	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.007	0.009	28.811	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.011	-0.034	26.762	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.936	-0.956	31.853	-0.091	-0.091	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.944	0.970	34.323	0.087	0.087	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.017	-0.022	34.836	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.003	0.018	30.777	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.021	-0.005	34.142	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.030	-0.003	29.066	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.020	-0.011	31.568	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.936	0.962	31.012	0.116	0.116	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.034	-0.023	28.937	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.001	0.023	27.069	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.867	0.915	21.760	0.186	0.186	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.009	-0.017	22.618	0.022	0.022	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.021	0.010	19.964	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.028	-0.009	15.258	0.079	0.079	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.001	0.004	13.609	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.012	0.005	7.850	0.062	0.062	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.032	0.008	8.320	0.016	0.016	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.008	0.007	3.474	-2.313	-1.734	0.021	-0.294	-0.306	-0.002
168	A	168	LYS	1	0.818	0.887	2.603	2.607	4.161	0.285	-0.515	-1.324	0.000
169	A	169	LEU	0	-0.026	0.001	3.636	-1.159	-0.733	0.004	-0.200	-0.230	-0.001
170	A	170	LEU	0	-0.030	-0.016	6.141	0.146	0.146	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.019	-0.020	7.174	0.257	0.257	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.051	-0.016	10.208	-0.173	-0.173	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.019	12.207	0.070	0.070	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.918	-0.965	14.042	-0.298	-0.298	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.068	-0.025	16.490	-0.011	-0.011	0.000	0.000	0.000	0.000

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