FMO DATABASE

FMODB ID: YRR72

Calculation Name: 2PR8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid

Ligand 3-letter code: EPE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PR8

Chain ID: A

ChEMBL ID:

UniProt ID: Q8GLI5

Base Structure: X-ray

Registration Date: 2025-10-05

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	173
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1727058.665844
FMO2-HF: Nuclear repulsion	1659618.537333
FMO2-HF: Total energy	-67440.12851
FMO2-MP2: Total energy	-67637.001701

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:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

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.
-77.036	-69.676	12.058	-9.307	-10.111	-0.008

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.097 / q_NPA : -0.066

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	13	VAL	0	0.036	0.016	3.836	0.894	2.841	-0.015	-0.712	-1.221	0.001
62	A	72	LEU	0	0.011	0.002	2.642	-0.177	0.895	1.083	-0.750	-1.404	0.005
63	A	73	ASN	0	-0.032	-0.038	1.960	-33.254	-31.734	6.331	-4.330	-3.521	-0.060
64	A	74	GLY	0	0.028	0.023	5.043	0.344	0.406	-0.001	-0.007	-0.054	0.000
108	A	118	LEU	0	0.004	-0.006	4.616	3.022	3.169	-0.001	-0.005	-0.141	0.000
111	A	121	LYS	1	0.879	0.950	2.240	-37.826	-35.214	4.661	-3.503	-3.770	0.046
4	A	14	THR	0	-0.014	-0.007	6.236	-1.234	-1.234	0.000	0.000	0.000	0.000
5	A	15	LEU	0	0.016	0.020	9.792	0.422	0.422	0.000	0.000	0.000	0.000
6	A	16	ARG	1	0.781	0.858	13.189	0.102	0.102	0.000	0.000	0.000	0.000
7	A	17	LEU	0	0.069	0.034	16.166	0.228	0.228	0.000	0.000	0.000	0.000
8	A	18	MET	0	-0.067	-0.010	19.120	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	19	THR	0	-0.039	-0.035	20.646	-0.075	-0.075	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.841	-0.948	23.291	0.023	0.023	0.000	0.000	0.000	0.000
11	A	21	HIS	0	-0.029	-0.006	21.003	0.056	0.056	0.000	0.000	0.000	0.000
12	A	22	ASP	-1	-0.751	-0.839	19.177	-0.237	-0.237	0.000	0.000	0.000	0.000
13	A	23	LEU	0	0.011	0.018	21.608	0.112	0.112	0.000	0.000	0.000	0.000
14	A	24	ALA	0	0.015	0.006	24.453	0.068	0.068	0.000	0.000	0.000	0.000
15	A	25	MET	0	-0.036	-0.009	16.784	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	26	LEU	0	0.018	0.010	19.962	0.123	0.123	0.000	0.000	0.000	0.000
17	A	27	TYR	0	0.016	0.010	21.349	0.105	0.105	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.815	-0.887	20.372	0.426	0.426	0.000	0.000	0.000	0.000
19	A	29	TRP	0	-0.023	-0.033	15.033	0.176	0.176	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.031	0.021	19.772	0.159	0.159	0.000	0.000	0.000	0.000
21	A	31	ASN	0	-0.062	-0.038	22.626	0.035	0.035	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.730	0.853	16.459	-0.684	-0.684	0.000	0.000	0.000	0.000
23	A	33	SER	0	-0.024	-0.024	19.077	0.201	0.201	0.000	0.000	0.000	0.000
24	A	34	HIS	0	-0.008	0.016	21.164	0.079	0.079	0.000	0.000	0.000	0.000
25	A	35	ILE	0	-0.040	-0.015	23.017	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	36	VAL	0	-0.014	-0.004	25.972	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	37	GLU	-1	-0.915	-0.958	26.394	1.215	1.215	0.000	0.000	0.000	0.000
28	A	38	TRP	0	-0.082	-0.050	30.226	-0.095	-0.095	0.000	0.000	0.000	0.000
29	A	39	TRP	0	-0.055	-0.036	28.420	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	40	GLY	0	-0.013	0.006	33.751	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	41	GLY	0	0.006	0.008	32.187	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.846	-0.937	29.308	0.822	0.822	0.000	0.000	0.000	0.000
33	A	43	GLU	-1	-0.927	-0.952	31.418	0.516	0.516	0.000	0.000	0.000	0.000
34	A	44	ALA	0	-0.082	-0.040	32.915	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.884	0.951	26.662	-0.614	-0.614	0.000	0.000	0.000	0.000
36	A	46	PRO	0	-0.008	0.018	26.630	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	47	THR	0	0.008	-0.012	28.981	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	48	LEU	0	-0.036	-0.033	28.062	0.014	0.014	0.000	0.000	0.000	0.000
39	A	49	ALA	0	0.017	0.005	30.066	0.001	0.001	0.000	0.000	0.000	0.000
40	A	50	ASP	-1	-0.736	-0.866	30.701	0.371	0.371	0.000	0.000	0.000	0.000
41	A	51	VAL	0	-0.027	-0.012	25.221	0.032	0.032	0.000	0.000	0.000	0.000
42	A	52	GLN	0	-0.051	-0.039	27.996	0.009	0.009	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.959	-0.982	30.072	0.289	0.289	0.000	0.000	0.000	0.000
44	A	54	GLN	0	-0.021	-0.010	28.159	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	55	TYR	0	-0.002	-0.012	23.998	0.039	0.039	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.008	0.015	26.408	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	57	PRO	0	0.010	-0.014	25.355	0.023	0.023	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.018	-0.016	27.770	0.018	0.018	0.000	0.000	0.000	0.000
49	A	59	VAL	0	0.022	0.018	30.516	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.004	0.011	25.208	0.023	0.023	0.000	0.000	0.000	0.000
51	A	61	ALA	0	-0.005	-0.006	29.222	0.028	0.028	0.000	0.000	0.000	0.000
52	A	62	GLN	0	-0.087	-0.043	30.777	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.882	-0.927	30.742	0.445	0.445	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.058	-0.023	30.551	0.036	0.036	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.004	-0.009	25.122	0.075	0.075	0.000	0.000	0.000	0.000
56	A	66	THR	0	-0.044	-0.021	22.607	-0.113	-0.113	0.000	0.000	0.000	0.000
57	A	67	PRO	0	0.020	0.020	21.698	0.139	0.139	0.000	0.000	0.000	0.000
58	A	68	TYR	0	0.011	-0.031	16.752	-0.186	-0.186	0.000	0.000	0.000	0.000
59	A	69	ILE	0	-0.032	-0.010	14.062	0.165	0.165	0.000	0.000	0.000	0.000
60	A	70	ALA	0	0.025	0.010	10.804	-0.179	-0.179	0.000	0.000	0.000	0.000
61	A	71	MET	0	-0.014	-0.018	9.528	-0.288	-0.288	0.000	0.000	0.000	0.000
65	A	75	GLU	-1	-0.933	-0.949	8.338	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	76	PRO	0	-0.029	-0.013	9.594	0.641	0.641	0.000	0.000	0.000	0.000
67	A	77	ILE	0	-0.001	-0.012	8.152	0.172	0.172	0.000	0.000	0.000	0.000
68	A	78	GLY	0	0.025	0.025	11.606	0.462	0.462	0.000	0.000	0.000	0.000
69	A	79	TYR	0	-0.003	-0.030	13.889	-0.287	-0.287	0.000	0.000	0.000	0.000
70	A	80	ALA	0	-0.024	-0.012	15.459	0.319	0.319	0.000	0.000	0.000	0.000
71	A	81	GLN	0	0.016	0.015	17.446	-0.361	-0.361	0.000	0.000	0.000	0.000
72	A	82	SER	0	-0.004	0.010	20.390	0.167	0.167	0.000	0.000	0.000	0.000
73	A	83	TYR	0	0.033	0.035	22.491	-0.122	-0.122	0.000	0.000	0.000	0.000
74	A	84	VAL	0	0.019	0.013	26.203	0.061	0.061	0.000	0.000	0.000	0.000
75	A	85	ALA	0	-0.032	-0.007	28.372	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.017	-0.007	30.077	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	87	GLY	0	0.023	0.006	33.675	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.035	-0.020	31.007	0.001	0.001	0.000	0.000	0.000	0.000
79	A	89	GLY	0	0.063	0.053	33.103	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.914	-0.965	34.686	0.573	0.573	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.014	-0.008	35.994	0.026	0.026	0.000	0.000	0.000	0.000
82	A	92	TRP	0	-0.048	-0.039	28.663	0.063	0.063	0.000	0.000	0.000	0.000
83	A	93	TRP	0	-0.032	-0.036	27.834	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.888	-0.937	33.405	0.503	0.503	0.000	0.000	0.000	0.000
85	A	95	GLU	-1	-1.002	-0.998	36.095	0.578	0.578	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.798	-0.882	31.288	0.724	0.724	0.000	0.000	0.000	0.000
87	A	97	THR	0	-0.074	-0.061	34.697	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	98	ASP	-1	-0.844	-0.882	31.700	0.525	0.525	0.000	0.000	0.000	0.000
89	A	99	PRO	0	0.014	-0.010	32.546	0.036	0.036	0.000	0.000	0.000	0.000
90	A	100	GLY	0	0.044	0.035	30.203	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	101	VAL	0	-0.062	-0.026	27.506	0.065	0.065	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.834	0.914	23.956	-0.610	-0.610	0.000	0.000	0.000	0.000
93	A	103	GLY	0	0.024	0.001	23.940	0.114	0.114	0.000	0.000	0.000	0.000
94	A	104	ILE	0	-0.073	-0.037	17.202	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.763	-0.847	20.300	1.610	1.610	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.019	-0.035	14.192	0.129	0.129	0.000	0.000	0.000	0.000
97	A	107	SER	0	-0.035	-0.032	16.391	0.305	0.305	0.000	0.000	0.000	0.000
98	A	108	LEU	0	0.036	0.021	17.591	0.040	0.040	0.000	0.000	0.000	0.000
99	A	109	ALA	0	0.006	0.009	12.670	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	110	ASN	0	-0.080	-0.060	10.677	1.135	1.135	0.000	0.000	0.000	0.000
101	A	111	ALA	0	0.033	0.027	12.878	-0.166	-0.166	0.000	0.000	0.000	0.000
102	A	112	SER	0	-0.063	-0.036	12.393	-0.211	-0.211	0.000	0.000	0.000	0.000
103	A	113	GLN	0	-0.026	-0.021	14.716	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.050	0.053	7.527	-0.068	-0.068	0.000	0.000	0.000	0.000
105	A	115	GLY	0	0.009	0.005	11.556	0.437	0.437	0.000	0.000	0.000	0.000
106	A	116	LYS	1	0.818	0.881	7.138	-4.920	-4.920	0.000	0.000	0.000	0.000
107	A	117	GLY	0	0.082	0.065	8.185	0.131	0.131	0.000	0.000	0.000	0.000
109	A	119	GLY	0	0.036	0.019	7.117	-2.157	-2.157	0.000	0.000	0.000	0.000
110	A	120	THR	0	-0.019	-0.027	8.774	0.277	0.277	0.000	0.000	0.000	0.000
112	A	122	LEU	0	0.042	0.028	7.474	-1.487	-1.487	0.000	0.000	0.000	0.000
113	A	123	VAL	0	0.010	0.004	9.768	-0.979	-0.979	0.000	0.000	0.000	0.000
114	A	124	ARG	1	0.910	0.947	9.276	-5.552	-5.552	0.000	0.000	0.000	0.000
115	A	125	ALA	0	0.067	0.044	10.476	-0.584	-0.584	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.015	-0.007	12.443	-0.523	-0.523	0.000	0.000	0.000	0.000
117	A	127	VAL	0	-0.013	0.000	15.289	-0.280	-0.280	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.936	-0.976	12.940	1.018	1.018	0.000	0.000	0.000	0.000
119	A	129	LEU	0	-0.073	-0.030	16.307	-0.243	-0.243	0.000	0.000	0.000	0.000
120	A	130	LEU	0	-0.002	-0.007	18.263	-0.143	-0.143	0.000	0.000	0.000	0.000
121	A	131	PHE	0	0.019	0.010	20.038	-0.102	-0.102	0.000	0.000	0.000	0.000
122	A	132	ASN	0	-0.027	-0.009	19.866	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	133	ASP	-1	-0.847	-0.907	22.856	0.256	0.256	0.000	0.000	0.000	0.000
124	A	134	PRO	0	-0.042	-0.031	25.789	0.069	0.069	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.934	-0.968	28.291	0.275	0.275	0.000	0.000	0.000	0.000
126	A	136	VAL	0	-0.075	-0.012	23.884	0.053	0.053	0.000	0.000	0.000	0.000
127	A	137	THR	0	-0.034	-0.052	26.933	0.016	0.016	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.821	0.894	25.490	-0.788	-0.788	0.000	0.000	0.000	0.000
129	A	139	ILE	0	0.017	0.031	19.878	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	140	GLN	0	0.020	0.024	23.147	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	141	THR	0	-0.013	-0.026	19.486	0.051	0.051	0.000	0.000	0.000	0.000
132	A	142	ASP	-1	-0.815	-0.910	22.470	1.332	1.332	0.000	0.000	0.000	0.000
133	A	143	PRO	0	-0.027	-0.001	20.696	0.034	0.034	0.000	0.000	0.000	0.000
134	A	144	SER	0	0.101	0.040	22.806	-0.159	-0.159	0.000	0.000	0.000	0.000
135	A	145	PRO	0	0.020	-0.005	24.148	0.154	0.154	0.000	0.000	0.000	0.000
136	A	146	SER	0	-0.004	0.009	24.670	0.004	0.004	0.000	0.000	0.000	0.000
137	A	147	ASN	0	-0.018	0.002	20.315	0.054	0.054	0.000	0.000	0.000	0.000
138	A	148	LEU	0	0.048	0.010	20.219	0.233	0.233	0.000	0.000	0.000	0.000
139	A	149	ARG	1	0.932	0.958	15.384	-3.206	-3.206	0.000	0.000	0.000	0.000
140	A	150	ALA	0	0.035	0.031	15.708	0.477	0.477	0.000	0.000	0.000	0.000
141	A	151	ILE	0	0.085	0.041	16.772	0.166	0.166	0.000	0.000	0.000	0.000
142	A	152	ARG	1	0.883	0.929	16.083	-2.666	-2.666	0.000	0.000	0.000	0.000
143	A	153	CYS	0	-0.107	-0.071	12.710	0.639	0.639	0.000	0.000	0.000	0.000
144	A	154	TYR	0	0.090	0.039	14.004	0.358	0.358	0.000	0.000	0.000	0.000
145	A	155	GLU	-1	-0.820	-0.900	16.532	2.157	2.157	0.000	0.000	0.000	0.000
146	A	156	LYS	1	0.817	0.905	12.240	-4.925	-4.925	0.000	0.000	0.000	0.000
147	A	157	ALA	0	-0.065	-0.027	13.203	0.352	0.352	0.000	0.000	0.000	0.000
148	A	158	GLY	0	0.063	0.057	14.441	-0.212	-0.212	0.000	0.000	0.000	0.000
149	A	159	PHE	0	-0.033	-0.015	16.867	-0.168	-0.168	0.000	0.000	0.000	0.000
150	A	160	GLU	-1	-0.918	-0.955	20.236	1.356	1.356	0.000	0.000	0.000	0.000
151	A	161	ARG	1	0.924	0.955	23.468	-1.536	-1.536	0.000	0.000	0.000	0.000
152	A	162	GLN	0	0.030	0.007	25.305	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	163	GLY	0	-0.013	-0.002	28.385	-0.085	-0.085	0.000	0.000	0.000	0.000
154	A	164	THR	0	-0.089	-0.052	28.791	0.114	0.114	0.000	0.000	0.000	0.000
155	A	165	VAL	0	0.035	0.024	29.965	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	166	THR	0	-0.041	-0.029	31.998	0.041	0.041	0.000	0.000	0.000	0.000
157	A	167	THR	0	-0.021	-0.004	29.454	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	168	PRO	0	0.032	0.017	32.249	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	169	ASP	-1	-0.873	-0.921	28.860	0.941	0.941	0.000	0.000	0.000	0.000
160	A	170	GLY	0	-0.036	-0.011	31.404	0.033	0.033	0.000	0.000	0.000	0.000
161	A	171	PRO	0	-0.086	-0.041	31.624	0.016	0.016	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.056	0.030	26.949	0.078	0.078	0.000	0.000	0.000	0.000
163	A	173	VAL	0	-0.085	-0.055	24.846	-0.072	-0.072	0.000	0.000	0.000	0.000
164	A	174	TYR	0	0.028	0.010	25.202	0.114	0.114	0.000	0.000	0.000	0.000
165	A	175	MET	0	-0.078	-0.038	20.091	0.065	0.065	0.000	0.000	0.000	0.000
166	A	176	VAL	0	0.018	0.000	23.778	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	177	GLN	0	0.014	0.001	17.518	0.012	0.012	0.000	0.000	0.000	0.000
168	A	178	THR	0	0.006	0.008	22.736	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	179	ARG	1	0.881	0.922	23.903	-0.427	-0.427	0.000	0.000	0.000	0.000
170	A	180	GLN	0	-0.042	-0.031	24.597	0.011	0.011	0.000	0.000	0.000	0.000
171	A	181	ALA	0	-0.031	-0.010	23.159	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	182	PHE	0	-0.060	-0.030	16.930	0.125	0.125	0.000	0.000	0.000	0.000
173	A	183	GLU	-2	-1.937	-1.945	20.723	1.416	1.416	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)