FMO DATABASE

FMODB ID: J47Y9

Calculation Name: 1KNC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KNC

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQB5

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	174
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1628515.363402
FMO2-HF: Nuclear repulsion	1563886.935408
FMO2-HF: Total energy	-64628.427994
FMO2-MP2: Total energy	-64817.49613

3D Structure Molmil

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-105.199	-105.744	37.21	-19.792	-16.874	-0.194

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.707 / q_NPA : 0.821

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	4	GLU	-1	-0.833	-0.908	3.311	-33.654	-31.661	0.000	-0.872	-1.122	-0.003
4	A	5	LYS	1	0.945	0.986	2.540	61.217	63.598	0.830	-1.243	-1.968	0.005
35	A	36	TRP	0	0.033	-0.004	3.975	-1.196	-1.039	-0.001	-0.021	-0.135	0.000
53	A	54	ASP	-1	-0.864	-0.934	2.374	-47.569	-46.432	0.555	-0.530	-1.162	-0.001
54	A	55	ILE	0	-0.039	-0.015	1.761	-33.927	-36.091	12.089	-5.930	-3.995	-0.071
55	A	56	GLY	0	0.030	0.010	4.510	-0.497	-0.392	-0.001	-0.005	-0.098	0.000
56	A	57	ALA	0	-0.019	0.007	2.802	3.325	4.044	0.082	-0.304	-0.497	0.001
57	A	58	GLU	-1	-0.744	-0.863	1.689	-129.454	-134.393	23.646	-10.843	-7.865	-0.125
58	A	59	ALA	0	0.008	0.005	3.916	5.819	5.885	0.010	-0.044	-0.032	0.000
5	A	6	LEU	0	0.071	0.039	4.824	6.021	6.021	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.782	0.861	6.990	40.648	40.648	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.028	-0.016	8.082	3.279	3.279	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.018	0.022	9.129	2.324	2.324	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.033	-0.014	10.947	2.098	2.098	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.035	0.036	13.066	0.331	0.331	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.893	-0.961	16.611	-17.147	-17.147	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.007	-0.014	18.813	0.021	0.021	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.023	0.011	16.475	0.392	0.392	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.953	0.986	16.373	14.261	14.261	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.859	-0.939	16.562	-16.431	-16.431	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.017	0.007	13.400	-0.666	-0.666	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.987	1.006	11.511	19.595	19.595	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.029	-0.012	12.297	-2.067	-2.067	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.001	-0.015	14.151	-0.407	-0.407	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.025	0.020	7.411	-0.386	-0.386	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.053	-0.039	9.736	-3.137	-3.137	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.040	-0.009	10.795	-0.075	-0.075	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.015	0.007	11.194	-0.153	-0.153	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.049	-0.053	7.369	-0.521	-0.521	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.882	0.946	9.406	26.473	26.473	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.038	-0.037	11.841	1.922	1.922	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.017	-0.013	14.234	-0.856	-0.856	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.008	0.014	16.991	0.705	0.705	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.039	-0.012	15.874	0.579	0.579	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.802	-0.893	16.005	-19.077	-19.077	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.007	-0.020	11.675	-2.863	-2.863	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.807	-0.909	12.313	-19.084	-19.084	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.022	-0.016	14.189	-0.796	-0.796	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.043	0.041	10.745	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.030	0.016	10.350	-0.849	-0.849	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.021	-0.026	13.159	1.071	1.071	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.024	0.004	7.689	0.456	0.456	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.019	0.013	8.790	-0.141	-0.141	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.006	-0.003	10.543	0.953	0.953	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.006	-0.031	12.575	1.564	1.564	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.013	0.008	9.114	0.912	0.912	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.003	0.012	11.064	1.001	1.001	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.008	0.000	13.414	1.129	1.129	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.051	-0.033	12.787	0.902	0.902	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.814	0.891	15.151	15.371	15.371	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.029	0.023	11.512	-0.418	-0.418	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.021	0.004	11.044	-1.571	-1.571	0.000	0.000	0.000	0.000
49	A	50	GLN	0	0.035	0.025	7.920	-2.999	-2.999	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.020	0.006	6.595	-3.886	-3.886	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.042	-0.021	6.450	-3.636	-3.636	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.007	0.010	6.283	-1.638	-1.638	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.059	-0.044	7.028	5.356	5.356	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.926	-0.951	6.143	-39.804	-39.804	0.000	0.000	0.000	0.000
61	A	62	HIS	1	0.780	0.883	5.557	43.427	43.427	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.021	0.006	10.428	2.281	2.281	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.051	0.042	12.730	0.254	0.254	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.030	-0.005	15.377	-0.407	-0.407	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.000	0.005	16.555	0.111	0.111	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.048	0.026	15.598	0.307	0.307	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.907	0.950	8.663	27.081	27.081	0.000	0.000	0.000	0.000
68	A	69	HIS	0	0.007	-0.003	14.425	-0.218	-0.218	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.001	0.007	17.491	0.493	0.493	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.012	0.007	14.288	0.584	0.584	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.001	-0.004	12.276	0.318	0.318	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.016	0.002	16.118	0.732	0.732	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.014	-0.006	18.775	0.762	0.762	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.014	0.001	16.602	0.611	0.611	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.006	0.003	18.678	0.602	0.602	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.038	-0.022	20.905	0.658	0.658	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.012	0.034	21.786	0.877	0.877	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.027	0.023	22.255	0.318	0.318	0.000	0.000	0.000	0.000
79	A	80	MET	0	-0.026	0.009	23.160	0.445	0.445	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.000	-0.050	26.727	0.519	0.519	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.032	-0.024	23.755	-0.093	-0.093	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.029	0.027	26.725	0.210	0.210	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.014	0.005	29.195	0.297	0.297	0.000	0.000	0.000	0.000
84	A	85	TYR	0	0.018	-0.011	30.555	0.333	0.333	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.859	0.938	26.622	10.919	10.919	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.004	0.004	32.436	0.210	0.210	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.835	0.897	35.042	8.382	8.382	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.013	0.009	35.656	0.195	0.195	0.000	0.000	0.000	0.000
89	A	90	PHE	0	0.011	-0.007	32.853	0.082	0.082	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.035	-0.004	38.041	0.218	0.218	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.934	-0.967	40.512	-7.497	-7.497	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.023	0.021	41.191	0.181	0.181	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.857	0.914	42.683	7.043	7.043	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.026	0.008	41.252	0.108	0.108	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.864	-0.925	40.197	-8.078	-8.078	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.901	-0.945	41.909	-6.931	-6.931	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.034	-0.002	41.932	0.011	0.011	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.938	0.955	40.970	7.092	7.092	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.027	0.011	36.069	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.005	0.006	37.102	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.001	0.002	31.605	-0.097	-0.097	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.931	0.967	30.541	9.546	9.546	0.000	0.000	0.000	0.000
103	A	104	MET	0	0.058	0.048	29.017	-0.351	-0.351	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.022	-0.027	29.579	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.032	0.038	22.258	0.116	0.116	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.039	0.016	26.292	-0.237	-0.237	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.003	0.007	27.620	0.021	0.021	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.066	-0.042	27.910	0.302	0.302	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.020	0.020	22.848	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.009	0.001	22.753	-0.556	-0.556	0.000	0.000	0.000	0.000
111	A	112	ILE	0	0.005	0.010	19.244	-0.230	-0.230	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.036	0.002	22.627	0.526	0.526	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.906	0.943	23.401	10.240	10.240	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.057	0.040	24.203	-0.224	-0.224	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.024	0.008	18.986	0.184	0.184	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.055	0.016	19.731	-0.366	-0.366	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.820	-0.898	21.154	-11.845	-11.845	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.028	0.026	18.413	0.161	0.161	0.000	0.000	0.000	0.000
119	A	120	TRP	0	-0.017	-0.006	16.120	-0.174	-0.174	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.006	-0.013	18.570	0.050	0.050	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.029	-0.006	21.238	0.456	0.456	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.017	0.013	17.338	0.221	0.221	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.007	-0.003	17.415	0.050	0.050	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.015	-0.024	19.771	0.596	0.596	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.030	0.000	20.973	0.590	0.590	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.029	0.003	16.026	0.325	0.325	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.009	-0.010	20.312	0.085	0.085	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.035	0.039	22.808	0.561	0.561	0.000	0.000	0.000	0.000
129	A	130	CYS	0	-0.110	-0.042	25.703	0.638	0.638	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.050	0.027	28.091	-0.180	-0.180	0.000	0.000	0.000	0.000
131	A	132	HIS	0	0.073	0.037	30.366	0.122	0.122	0.000	0.000	0.000	0.000
132	A	133	CYS	0	-0.044	-0.019	27.079	0.051	0.051	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.020	0.018	24.326	-0.138	-0.138	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.036	0.013	27.216	-0.139	-0.139	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.007	0.013	30.417	0.054	0.054	0.000	0.000	0.000	0.000
136	A	137	HIS	1	0.759	0.836	25.484	11.879	11.879	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.837	-0.890	27.203	-10.833	-10.833	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.059	0.024	28.079	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.027	-0.023	28.843	0.211	0.211	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.018	-0.011	23.735	0.038	0.038	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.839	0.912	27.677	10.336	10.336	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.084	-0.044	30.464	0.265	0.265	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.089	-0.040	27.748	0.174	0.174	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.009	0.008	29.551	-0.200	-0.200	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.033	-0.003	23.995	-0.237	-0.237	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.778	-0.888	25.787	-12.214	-12.214	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.953	0.937	25.948	10.307	10.307	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.963	-0.966	23.162	-13.304	-13.304	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.067	0.024	21.218	-0.692	-0.692	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.009	-0.008	20.743	-0.697	-0.697	0.000	0.000	0.000	0.000
151	A	152	PHE	0	-0.031	-0.019	21.862	-0.414	-0.414	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.742	-0.830	16.992	-18.103	-18.103	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.017	0.004	17.090	-1.099	-1.099	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.016	-0.013	17.628	-0.491	-0.491	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.853	0.918	17.867	16.123	16.123	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.004	0.000	13.370	-0.675	-0.675	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.002	0.004	14.015	-1.037	-1.037	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.013	-0.011	16.122	-0.213	-0.213	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.020	-0.009	12.382	-0.117	-0.117	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.002	-0.002	10.061	-0.828	-0.828	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.004	0.002	12.452	-0.202	-0.202	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.019	0.012	15.524	0.392	0.392	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.025	-0.028	9.116	0.109	0.109	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.004	0.003	12.250	0.014	0.014	0.000	0.000	0.000	0.000
165	A	166	GLN	0	0.030	0.017	13.060	0.477	0.477	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.007	0.000	14.661	0.530	0.530	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.006	-0.012	9.208	0.030	0.030	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.022	-0.008	13.346	0.329	0.329	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.048	-0.023	15.740	0.976	0.976	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.035	-0.027	13.135	0.556	0.556	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.903	-0.938	12.970	-19.422	-19.422	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.045	-0.014	16.253	0.594	0.594	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.114	-0.060	19.467	0.870	0.870	0.000	0.000	0.000	0.000
174	A	175	SER	-1	-0.950	-0.953	18.206	-14.085	-14.085	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)