FMO DATABASE

FMODB ID: LZ319

Calculation Name: 3NNC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NNC

Chain ID: A

ChEMBL ID:

UniProt ID: Q92879

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1582342.414902
FMO2-HF: Nuclear repulsion	1510205.854635
FMO2-HF: Total energy	-72136.560267
FMO2-MP2: Total energy	-72336.416075

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:13:SER)

Summations of interaction energy for fragment #1(A:13:SER)

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.
-14.058	-17.804	22.484	-7.979	-10.756	0.019

Interaction energy analysis for fragmet #1(A:13:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.027

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	15	ALA	0	-0.013	-0.001	3.649	-0.287	1.936	0.006	-1.256	-0.972	0.000
4	A	16	ILE	0	-0.049	-0.024	5.715	0.849	0.849	0.000	0.000	0.000	0.000
5	A	17	LYS	1	0.919	0.981	7.473	-0.942	-0.942	0.000	0.000	0.000	0.000
6	A	18	MET	0	-0.026	-0.004	9.943	0.197	0.197	0.000	0.000	0.000	0.000
7	A	19	PHE	0	-0.025	-0.023	12.543	-0.133	-0.133	0.000	0.000	0.000	0.000
8	A	20	VAL	0	0.020	0.005	16.077	0.034	0.034	0.000	0.000	0.000	0.000
9	A	21	GLY	0	0.003	-0.003	18.313	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	22	GLN	0	0.002	-0.017	21.908	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	23	VAL	0	0.028	0.024	21.440	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	24	PRO	0	0.043	0.018	24.584	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	25	ARG	1	0.927	0.946	27.563	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	26	THR	0	-0.018	-0.014	29.597	0.001	0.001	0.000	0.000	0.000	0.000
15	A	27	TRP	0	0.013	0.018	22.366	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	28	SER	0	-0.054	-0.030	26.171	0.007	0.007	0.000	0.000	0.000	0.000
17	A	29	GLU	-1	-0.718	-0.887	21.989	0.235	0.235	0.000	0.000	0.000	0.000
18	A	30	LYS	1	0.953	0.984	21.426	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	31	ASP	-1	-0.784	-0.880	22.516	0.146	0.146	0.000	0.000	0.000	0.000
20	A	32	LEU	0	-0.029	-0.028	19.605	0.016	0.016	0.000	0.000	0.000	0.000
21	A	33	ARG	1	0.823	0.913	15.443	-0.118	-0.118	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.867	-0.935	17.467	0.113	0.113	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.085	-0.027	18.316	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	36	PHE	0	0.002	-0.041	13.929	0.030	0.030	0.000	0.000	0.000	0.000
25	A	37	GLU	-1	-0.842	-0.925	13.521	0.144	0.144	0.000	0.000	0.000	0.000
26	A	38	GLN	0	-0.073	-0.018	14.458	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	39	TYR	0	-0.043	-0.023	11.852	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	40	GLY	0	0.018	0.003	9.039	0.026	0.026	0.000	0.000	0.000	0.000
29	A	41	ALA	0	0.005	0.019	9.100	0.028	0.028	0.000	0.000	0.000	0.000
30	A	42	VAL	0	0.025	0.000	9.717	0.150	0.150	0.000	0.000	0.000	0.000
31	A	43	TYR	0	-0.039	-0.006	11.462	-0.106	-0.106	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.961	-0.988	12.983	0.324	0.324	0.000	0.000	0.000	0.000
33	A	45	ILE	0	0.007	0.012	15.296	0.094	0.094	0.000	0.000	0.000	0.000
34	A	46	ASN	0	-0.009	-0.005	18.004	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	47	VAL	0	0.014	0.013	20.304	0.038	0.038	0.000	0.000	0.000	0.000
36	A	48	LEU	0	-0.018	0.006	20.509	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	49	ARG	1	0.817	0.880	24.228	-0.228	-0.228	0.000	0.000	0.000	0.000
38	A	50	ASP	-1	-0.903	-0.935	27.887	0.185	0.185	0.000	0.000	0.000	0.000
39	A	51	ARG	1	0.960	0.956	31.090	-0.163	-0.163	0.000	0.000	0.000	0.000
40	A	52	SER	0	-0.025	-0.006	33.751	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	53	GLN	0	0.020	0.010	36.415	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	54	ASN	0	-0.028	0.015	37.266	0.007	0.007	0.000	0.000	0.000	0.000
43	A	55	PRO	0	-0.010	-0.013	36.349	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	56	PRO	0	0.027	-0.014	32.269	0.006	0.006	0.000	0.000	0.000	0.000
45	A	57	GLN	0	-0.013	0.006	31.977	0.001	0.001	0.000	0.000	0.000	0.000
46	A	58	SER	0	0.044	0.037	26.941	0.017	0.017	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.933	0.944	26.441	-0.252	-0.252	0.000	0.000	0.000	0.000
48	A	60	GLY	0	0.019	0.012	26.636	0.005	0.005	0.000	0.000	0.000	0.000
49	A	61	CYS	0	-0.048	-0.013	21.712	0.013	0.013	0.000	0.000	0.000	0.000
50	A	62	CYS	0	-0.034	-0.013	19.232	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	63	PHE	0	-0.026	-0.026	15.801	0.054	0.054	0.000	0.000	0.000	0.000
52	A	64	VAL	0	0.048	0.031	12.728	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	65	THR	0	-0.008	-0.008	10.109	0.215	0.215	0.000	0.000	0.000	0.000
54	A	66	PHE	0	0.025	0.015	7.491	-0.169	-0.169	0.000	0.000	0.000	0.000
55	A	67	TYR	0	0.055	0.006	6.952	0.259	0.259	0.000	0.000	0.000	0.000
56	A	68	THR	0	0.001	0.013	1.828	-0.173	-0.804	4.169	-1.788	-1.749	0.004
57	A	69	ARG	1	0.982	0.979	1.876	-3.751	-9.558	15.683	-4.056	-5.819	0.003
58	A	70	LYS	1	0.847	0.922	2.385	-6.968	-6.671	2.616	-0.779	-2.134	0.011
59	A	71	ALA	0	0.045	0.029	4.184	-1.582	-1.410	0.010	-0.100	-0.082	0.001
60	A	72	ALA	0	0.007	0.004	6.373	-0.431	-0.431	0.000	0.000	0.000	0.000
61	A	73	LEU	0	-0.009	-0.004	7.068	-0.502	-0.502	0.000	0.000	0.000	0.000
62	A	74	GLU	-1	-0.819	-0.907	8.242	-0.152	-0.152	0.000	0.000	0.000	0.000
63	A	75	ALA	0	0.005	0.005	10.335	-0.196	-0.196	0.000	0.000	0.000	0.000
64	A	76	GLN	0	-0.053	-0.045	11.643	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	77	ASN	0	-0.015	-0.018	11.370	-0.139	-0.139	0.000	0.000	0.000	0.000
66	A	78	ALA	0	0.008	0.019	14.435	-0.084	-0.084	0.000	0.000	0.000	0.000
67	A	79	LEU	0	-0.040	-0.020	15.624	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	80	HIS	0	0.054	0.045	16.406	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	81	ASN	0	-0.039	-0.036	18.295	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	82	MET	0	-0.008	0.018	19.363	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	83	LYS	1	0.949	0.975	21.091	-0.243	-0.243	0.000	0.000	0.000	0.000
72	A	84	VAL	0	0.002	0.006	23.116	0.024	0.024	0.000	0.000	0.000	0.000
73	A	85	LEU	0	-0.037	-0.012	22.516	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	86	PRO	0	0.021	-0.009	26.470	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.021	0.020	29.914	0.004	0.004	0.000	0.000	0.000	0.000
76	A	88	MET	0	-0.075	-0.011	26.869	0.003	0.003	0.000	0.000	0.000	0.000
77	A	89	HIS	0	-0.033	-0.026	30.117	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	90	HIS	0	0.016	0.002	27.068	0.004	0.004	0.000	0.000	0.000	0.000
79	A	91	PRO	0	0.020	0.031	23.318	0.002	0.002	0.000	0.000	0.000	0.000
80	A	92	ILE	0	0.035	0.008	18.797	0.015	0.015	0.000	0.000	0.000	0.000
81	A	93	GLN	0	-0.077	-0.031	19.624	0.035	0.035	0.000	0.000	0.000	0.000
82	A	94	MET	0	-0.007	0.008	13.481	0.035	0.035	0.000	0.000	0.000	0.000
83	A	95	LYS	1	0.878	0.943	13.534	-0.681	-0.681	0.000	0.000	0.000	0.000
84	A	96	PRO	0	0.057	0.029	10.172	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	97	ALA	0	0.002	-0.009	12.153	-0.178	-0.178	0.000	0.000	0.000	0.000
86	A	98	ASP	-1	-0.838	-0.941	14.213	0.662	0.662	0.000	0.000	0.000	0.000
87	A	99	SER	0	-0.002	-0.015	14.870	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.841	-0.909	10.385	1.472	1.472	0.000	0.000	0.000	0.000
89	A	101	LYS	1	0.801	0.925	12.263	-0.586	-0.586	0.000	0.000	0.000	0.000
90	A	102	ASN	0	0.070	0.038	11.283	-0.130	-0.130	0.000	0.000	0.000	0.000
91	A	103	ASN	0	-0.031	-0.024	14.183	-0.175	-0.175	0.000	0.000	0.000	0.000
92	A	104	ALA	0	0.087	0.051	16.614	0.003	0.003	0.000	0.000	0.000	0.000
93	A	105	VAL	0	0.024	-0.001	19.178	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.975	-0.999	21.280	0.366	0.366	0.000	0.000	0.000	0.000
95	A	107	ASP	-1	-0.883	-0.913	21.847	0.315	0.315	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.697	0.831	18.180	-0.435	-0.435	0.000	0.000	0.000	0.000
97	A	109	LYS	1	0.933	0.982	23.367	-0.278	-0.278	0.000	0.000	0.000	0.000
98	A	110	LEU	0	0.002	0.002	26.329	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	111	PHE	0	0.011	0.006	29.863	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	112	ILE	0	-0.013	-0.003	32.365	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	113	GLY	0	0.032	-0.001	35.632	0.000	0.000	0.000	0.000	0.000	0.000
102	A	114	MET	0	-0.032	-0.006	39.222	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	115	ILE	0	0.038	0.019	37.914	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	116	SER	0	0.072	0.012	41.703	0.000	0.000	0.000	0.000	0.000	0.000
105	A	117	LYS	1	0.933	0.943	42.870	-0.073	-0.073	0.000	0.000	0.000	0.000
106	A	118	LYS	1	0.904	0.950	44.341	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	119	CYS	0	-0.049	0.001	39.614	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	120	THR	0	-0.033	0.011	37.609	0.006	0.006	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.865	-0.968	31.319	0.124	0.124	0.000	0.000	0.000	0.000
110	A	122	ASN	0	0.027	-0.015	33.979	0.004	0.004	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.762	-0.883	35.165	0.065	0.065	0.000	0.000	0.000	0.000
112	A	124	ILE	0	0.000	-0.002	33.078	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	125	ARG	1	0.883	0.936	26.739	-0.130	-0.130	0.000	0.000	0.000	0.000
114	A	126	VAL	0	0.012	0.003	31.661	0.000	0.000	0.000	0.000	0.000	0.000
115	A	127	MET	0	-0.059	-0.026	34.141	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	128	PHE	0	0.008	-0.008	30.459	0.000	0.000	0.000	0.000	0.000	0.000
117	A	129	SER	0	0.002	0.006	28.839	0.004	0.004	0.000	0.000	0.000	0.000
118	A	130	SER	0	-0.003	0.002	28.467	0.001	0.001	0.000	0.000	0.000	0.000
119	A	131	PHE	0	-0.026	-0.007	28.503	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	132	GLY	0	0.009	-0.021	24.573	0.012	0.012	0.000	0.000	0.000	0.000
121	A	133	GLN	0	-0.008	-0.002	20.133	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	134	ILE	0	-0.008	-0.011	23.122	0.024	0.024	0.000	0.000	0.000	0.000
123	A	135	GLU	-1	-0.858	-0.930	19.606	0.353	0.353	0.000	0.000	0.000	0.000
124	A	136	GLU	-1	-0.977	-0.993	23.064	0.226	0.226	0.000	0.000	0.000	0.000
125	A	137	CYS	0	-0.065	-0.018	26.194	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	138	ARG	1	1.026	1.022	29.888	-0.148	-0.148	0.000	0.000	0.000	0.000
127	A	139	ILE	0	-0.014	-0.004	32.525	0.001	0.001	0.000	0.000	0.000	0.000
128	A	140	LEU	0	-0.006	-0.004	34.673	0.001	0.001	0.000	0.000	0.000	0.000
129	A	141	ARG	1	0.898	0.944	37.740	-0.099	-0.099	0.000	0.000	0.000	0.000
130	A	142	GLY	0	-0.032	-0.015	40.792	0.005	0.005	0.000	0.000	0.000	0.000
131	A	143	PRO	0	0.015	0.001	43.155	0.002	0.002	0.000	0.000	0.000	0.000
132	A	144	ASP	-1	-0.859	-0.921	44.976	0.073	0.073	0.000	0.000	0.000	0.000
133	A	145	GLY	0	-0.012	0.001	43.055	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	146	LEU	0	0.015	0.001	43.432	0.001	0.001	0.000	0.000	0.000	0.000
135	A	147	SER	0	0.028	0.023	41.607	0.006	0.006	0.000	0.000	0.000	0.000
136	A	148	ARG	1	0.918	0.945	41.007	-0.105	-0.105	0.000	0.000	0.000	0.000
137	A	149	GLY	0	0.002	0.000	42.286	0.000	0.000	0.000	0.000	0.000	0.000
138	A	150	CYS	0	-0.066	-0.015	37.941	0.001	0.001	0.000	0.000	0.000	0.000
139	A	151	ALA	0	0.008	-0.003	34.290	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	152	PHE	0	0.005	0.008	29.885	0.005	0.005	0.000	0.000	0.000	0.000
141	A	153	VAL	0	0.020	0.001	28.078	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	154	THR	0	0.011	0.016	22.570	0.009	0.009	0.000	0.000	0.000	0.000
143	A	155	PHE	0	0.050	0.022	23.330	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	156	THR	0	0.074	0.011	18.007	0.024	0.024	0.000	0.000	0.000	0.000
145	A	157	THR	0	0.024	0.001	17.495	0.043	0.043	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.982	0.988	19.915	-0.278	-0.278	0.000	0.000	0.000	0.000
147	A	159	ALA	0	-0.006	-0.006	21.740	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	160	MET	0	-0.062	0.041	22.070	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.046	0.031	24.729	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	162	GLN	0	-0.019	-0.023	26.391	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	163	THR	0	-0.022	-0.016	27.006	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.017	0.015	29.158	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	165	ILE	0	-0.024	-0.010	30.387	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.892	0.948	32.525	-0.095	-0.095	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.005	0.007	33.841	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	168	MET	0	0.022	0.008	34.595	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	169	HIS	0	-0.010	0.016	36.485	0.001	0.001	0.000	0.000	0.000	0.000
158	A	170	GLN	0	-0.081	-0.053	38.035	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	171	ALA	0	0.022	0.030	39.920	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	172	GLN	0	0.006	-0.002	41.029	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	173	THR	0	0.004	-0.001	43.717	0.005	0.005	0.000	0.000	0.000	0.000
162	A	174	MET	0	-0.030	0.022	41.771	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.819	-0.932	45.731	0.051	0.051	0.000	0.000	0.000	0.000
164	A	176	GLY	0	-0.023	-0.016	47.785	0.003	0.003	0.000	0.000	0.000	0.000
165	A	177	CYS	0	-0.111	-0.035	45.664	0.003	0.003	0.000	0.000	0.000	0.000
166	A	178	SER	0	0.022	0.010	48.248	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	179	SER	0	-0.013	-0.019	46.218	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	180	PRO	0	0.021	0.016	44.038	0.001	0.001	0.000	0.000	0.000	0.000
169	A	181	MET	0	0.007	0.013	38.498	0.005	0.005	0.000	0.000	0.000	0.000
170	A	182	VAL	0	-0.004	0.004	37.585	0.000	0.000	0.000	0.000	0.000	0.000
171	A	183	VAL	0	-0.012	-0.013	33.072	0.005	0.005	0.000	0.000	0.000	0.000
172	A	184	LYS	1	0.976	0.988	33.282	-0.135	-0.135	0.000	0.000	0.000	0.000
173	A	185	PHE	0	0.005	-0.012	25.947	0.004	0.004	0.000	0.000	0.000	0.000
174	A	186	ALA	0	-0.049	-0.030	29.227	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	187	ASP	-1	-0.947	-0.956	29.914	0.174	0.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:SER)