FMO DATABASE

FMODB ID: V54J1

Calculation Name: 5HA8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HA8

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0K0

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	-1786414.291288
FMO2-HF: Nuclear repulsion	1719741.728478
FMO2-HF: Total energy	-66672.56281
FMO2-MP2: Total energy	-66868.565406

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-2.754	-1.137	-0.018	-0.625	-0.973	0.002

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / 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	6	ARG	1	0.937	0.982	3.815	1.189	2.686	-0.017	-0.598	-0.882	0.002
4	A	7	THR	0	0.007	0.001	6.250	0.144	0.144	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.026	0.015	9.738	0.048	0.048	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.000	0.006	12.668	0.039	0.039	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.029	-0.012	16.352	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.018	-0.001	18.365	0.034	0.034	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.028	-0.036	21.573	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.720	-0.882	24.396	-0.177	-0.177	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.039	0.007	25.727	0.015	0.015	0.000	0.000	0.000	0.000
12	A	15	GLN	0	-0.008	-0.006	28.973	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.033	0.008	31.866	0.006	0.006	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.009	-0.010	35.381	0.007	0.007	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.118	-0.046	31.752	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	THR	0	0.024	-0.011	31.933	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.018	0.022	34.726	0.006	0.006	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.025	-0.004	38.501	0.000	0.000	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.091	-0.025	34.751	0.000	0.000	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.042	0.009	34.229	0.003	0.003	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.838	-0.892	33.772	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.858	-0.924	34.282	-0.082	-0.082	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.915	-0.953	33.728	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.015	0.001	33.453	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.031	-0.021	28.771	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.019	0.009	28.954	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.036	-0.008	29.391	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.792	0.863	26.875	0.066	0.066	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.015	0.008	24.872	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.016	0.007	24.503	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.005	0.002	25.252	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.034	-0.021	18.804	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.006	0.004	20.505	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.895	-0.948	21.074	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.815	0.882	17.771	0.072	0.072	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.034	-0.010	16.830	0.004	0.004	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.778	0.842	16.767	0.167	0.167	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.042	-0.016	18.432	0.002	0.002	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.039	-0.012	15.700	0.027	0.027	0.000	0.000	0.000	0.000
40	A	43	GLY	0	-0.036	-0.009	13.890	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.085	-0.041	11.949	-0.091	-0.091	0.000	0.000	0.000	0.000
42	A	45	PRO	0	-0.011	-0.007	11.435	0.046	0.046	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.040	0.021	14.552	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.014	-0.009	15.759	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	TRP	0	-0.011	-0.018	18.500	0.016	0.016	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.026	-0.006	21.382	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	50	HIS	0	0.004	0.007	23.880	0.009	0.009	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.034	0.015	27.619	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.744	-0.884	30.115	-0.162	-0.162	0.000	0.000	0.000	0.000
50	A	53	PRO	0	-0.094	-0.054	32.423	0.010	0.010	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.035	0.004	33.112	0.007	0.007	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.022	0.017	35.807	0.008	0.008	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.026	-0.004	33.794	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.017	-0.005	35.857	0.006	0.006	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.065	-0.034	37.720	0.007	0.007	0.000	0.000	0.000	0.000
56	A	59	PRO	0	0.052	0.000	37.172	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.868	-0.928	36.721	-0.093	-0.093	0.000	0.000	0.000	0.000
58	A	61	TRP	0	-0.059	-0.024	29.292	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.892	-0.959	32.142	-0.147	-0.147	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.012	-0.003	26.947	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.009	0.018	31.070	0.009	0.009	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.002	0.022	31.936	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	66	PRO	0	-0.030	-0.029	31.544	0.001	0.001	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.014	-0.018	26.739	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	HIS	0	0.016	0.007	28.010	0.006	0.006	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.883	0.953	23.205	0.226	0.226	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.013	0.002	22.725	0.016	0.016	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.900	-0.971	23.512	-0.182	-0.182	0.000	0.000	0.000	0.000
69	A	72	GLY	0	-0.040	-0.017	20.262	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.740	-0.820	18.788	-0.285	-0.285	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.000	0.010	16.954	0.035	0.035	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.003	0.001	20.282	0.005	0.005	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.021	-0.009	19.955	0.001	0.001	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.859	0.929	23.180	0.190	0.190	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.806	0.909	25.256	0.194	0.194	0.000	0.000	0.000	0.000
76	A	79	ASN	0	0.059	0.011	27.698	0.020	0.020	0.000	0.000	0.000	0.000
77	A	80	TYR	0	0.013	0.009	28.820	0.018	0.018	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.944	0.966	28.336	0.120	0.120	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.761	-0.884	23.216	-0.288	-0.288	0.000	0.000	0.000	0.000
80	A	83	SER	0	0.027	-0.009	21.891	0.007	0.007	0.000	0.000	0.000	0.000
81	A	84	PHE	0	-0.004	0.018	16.481	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.096	-0.038	21.875	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.952	-0.973	25.340	-0.195	-0.195	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.018	-0.027	22.427	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.061	0.021	20.989	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.003	0.014	17.625	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.896	0.937	12.736	0.705	0.705	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.885	-0.940	14.844	-0.468	-0.468	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.020	-0.016	15.154	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.043	-0.034	12.341	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.853	-0.920	10.658	-1.139	-1.139	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.990	-0.973	10.384	-0.732	-0.732	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.071	-0.041	10.614	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.000	0.000	6.811	-0.180	-0.180	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.079	-0.041	6.043	-0.718	-0.718	0.000	0.000	0.000	0.000
96	A	99	THR	0	0.046	0.016	4.364	-0.511	-0.391	-0.001	-0.027	-0.091	0.000
97	A	100	HIS	0	-0.043	0.002	7.587	0.482	0.482	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.005	0.007	9.903	0.016	0.016	0.000	0.000	0.000	0.000
99	A	102	VAL	0	0.005	0.003	13.607	0.092	0.092	0.000	0.000	0.000	0.000
100	A	103	ILE	0	0.004	-0.001	16.060	0.006	0.006	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.042	-0.041	19.495	0.039	0.039	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.040	0.003	22.836	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.013	0.012	25.914	0.017	0.017	0.000	0.000	0.000	0.000
104	A	107	GLN	0	0.044	0.012	28.787	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	108	SER	0	0.013	-0.026	28.044	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.808	-0.892	28.145	-0.113	-0.113	0.000	0.000	0.000	0.000
107	A	110	PHE	0	-0.008	-0.015	30.126	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	CYS	0	-0.015	0.010	27.138	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.035	0.052	23.791	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.980	0.996	23.815	0.101	0.101	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.081	-0.063	24.323	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	115	THR	0	0.052	0.034	20.476	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	116	MET	0	-0.013	0.008	19.537	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.036	-0.025	19.166	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.791	0.897	19.879	0.320	0.320	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.029	0.005	15.792	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.009	-0.011	15.475	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	121	ALA	0	-0.029	-0.008	16.099	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.887	-0.941	15.418	-0.440	-0.440	0.000	0.000	0.000	0.000
120	A	123	GLY	0	-0.019	0.007	12.741	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	124	TYR	0	-0.065	-0.026	10.687	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.778	-0.867	8.144	-0.443	-0.443	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.056	-0.033	11.251	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.006	-0.040	14.021	0.106	0.106	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.050	-0.004	16.446	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.046	0.009	19.926	0.031	0.031	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.063	-0.033	21.992	0.008	0.008	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.750	-0.860	25.078	-0.072	-0.072	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.036	0.031	24.264	0.004	0.004	0.000	0.000	0.000	0.000
130	A	133	HIS	1	0.848	0.914	25.238	0.100	0.100	0.000	0.000	0.000	0.000
131	A	134	THR	0	0.013	-0.021	27.681	0.012	0.012	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.048	-0.039	31.229	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.047	0.038	33.812	0.006	0.006	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.841	-0.920	37.591	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	138	THR	0	-0.031	-0.011	38.299	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.946	-0.987	41.145	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	140	TRP	0	-0.025	-0.012	41.724	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.937	-0.970	42.961	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	142	GLY	0	-0.030	0.001	46.024	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.043	-0.017	43.032	0.003	0.003	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.964	0.969	43.780	0.037	0.037	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.046	-0.014	36.281	0.002	0.002	0.000	0.000	0.000	0.000
143	A	146	SER	0	0.032	0.018	39.260	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.085	0.019	36.156	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.941	-0.961	34.732	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	149	GLN	0	0.018	-0.007	34.533	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	150	ILE	0	-0.012	0.013	31.982	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.005	0.015	29.635	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.022	0.002	29.650	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	HIS	0	0.002	-0.001	30.219	0.006	0.006	0.000	0.000	0.000	0.000
151	A	154	THR	0	-0.034	-0.031	25.996	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	155	ASN	0	0.040	0.023	25.567	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	156	MET	0	-0.037	0.005	25.584	0.004	0.004	0.000	0.000	0.000	0.000
154	A	157	TYR	0	0.012	0.011	23.509	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	PHE	0	0.014	-0.015	17.664	0.003	0.003	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.081	-0.049	21.478	0.004	0.004	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.000	-0.004	22.485	0.018	0.018	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.032	0.007	19.356	0.007	0.007	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.854	0.914	18.462	0.031	0.031	0.000	0.000	0.000	0.000
160	A	163	TYR	0	0.067	0.033	15.968	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	164	PRO	0	-0.041	-0.017	15.776	0.024	0.024	0.000	0.000	0.000	0.000
162	A	165	GLY	0	-0.008	-0.010	12.290	-0.036	-0.036	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.043	-0.009	10.538	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.955	-0.979	11.133	0.249	0.249	0.000	0.000	0.000	0.000
165	A	168	PHE	0	-0.040	-0.033	12.911	-0.086	-0.086	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.008	0.008	14.848	0.055	0.055	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.030	-0.002	17.428	-0.035	-0.035	0.000	0.000	0.000	0.000
168	A	171	ALA	0	-0.002	-0.016	19.217	0.028	0.028	0.000	0.000	0.000	0.000
169	A	172	THR	0	-0.026	-0.006	21.230	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	173	HIS	0	0.031	-0.029	21.496	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.873	-0.912	21.579	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	175	HIS	1	0.830	0.905	20.916	0.010	0.010	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.010	0.033	15.966	0.027	0.027	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.015	0.010	13.145	0.002	0.002	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.003	0.008	11.786	-0.057	-0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)