FMO DATABASE

FMODB ID: G6MZ1

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	OptAll
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	-1790611.682868
FMO2-HF: Nuclear repulsion	1723938.6767
FMO2-HF: Total energy	-66673.006168
FMO2-MP2: Total energy	-66869.005371

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.
-1.43	-0.012000000000001	-0.012	-0.549	-0.858	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 : -0.026 / q_NPA : -0.041

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	0.899	0.956	3.871	0.574	1.886	-0.011	-0.522	-0.779	0.002
4	A	7	THR	0	0.025	0.008	6.349	0.222	0.222	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.023	0.015	9.765	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.004	0.004	12.906	0.057	0.057	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.027	-0.010	16.532	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.016	-0.004	18.804	0.031	0.031	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.013	-0.020	21.818	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.700	-0.846	24.816	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.016	0.018	25.616	0.011	0.011	0.000	0.000	0.000	0.000
12	A	15	GLN	0	-0.016	-0.012	29.289	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.028	0.001	32.295	0.006	0.006	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.004	-0.003	35.805	0.006	0.006	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.118	-0.048	32.090	0.001	0.001	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.024	-0.043	32.107	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	PRO	0	-0.011	0.004	34.881	0.005	0.005	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.020	-0.001	38.705	0.001	0.001	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.101	-0.035	34.704	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.013	-0.003	34.384	0.002	0.002	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.768	-0.871	33.638	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.784	-0.855	34.184	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.908	-0.955	33.610	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.013	0.007	33.368	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.044	-0.036	28.890	0.000	0.000	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.012	0.008	28.848	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.032	-0.005	29.294	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.730	0.843	26.904	0.006	0.006	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.026	0.009	24.813	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.007	0.005	24.484	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.006	-0.002	25.066	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.049	-0.023	18.997	0.005	0.005	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.021	0.016	20.344	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.836	-0.911	20.890	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.774	0.871	18.019	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.032	-0.008	16.634	0.004	0.004	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.745	0.821	16.687	0.108	0.108	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.036	-0.019	18.558	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.024	-0.003	15.527	0.019	0.019	0.000	0.000	0.000	0.000
40	A	43	GLY	0	-0.044	-0.016	13.655	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.080	-0.031	11.809	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	45	PRO	0	-0.014	-0.007	11.777	0.041	0.041	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.033	0.017	14.736	0.003	0.003	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.017	-0.007	16.105	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	48	TRP	0	0.007	-0.017	18.991	0.022	0.022	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.029	-0.022	21.867	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	50	HIS	0	0.000	0.009	24.414	0.008	0.008	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.008	0.001	28.175	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.716	-0.839	30.485	-0.117	-0.117	0.000	0.000	0.000	0.000
50	A	53	PRO	0	-0.078	-0.049	32.767	0.007	0.007	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.033	0.007	33.635	0.005	0.005	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.016	0.017	36.264	0.005	0.005	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.036	-0.002	33.820	0.001	0.001	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.009	0.000	36.085	0.003	0.003	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.066	-0.042	37.914	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	PRO	0	0.007	-0.012	37.433	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.851	-0.932	37.022	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	61	TRP	0	-0.059	-0.029	30.192	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.833	-0.932	32.220	-0.110	-0.110	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.027	-0.003	27.447	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.008	0.003	31.542	0.006	0.006	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.013	0.014	32.058	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	66	PRO	0	-0.010	-0.015	31.295	0.003	0.003	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.027	-0.007	26.746	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	HIS	0	-0.018	-0.013	28.329	0.002	0.002	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.890	0.956	23.699	0.174	0.174	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.029	-0.011	23.178	0.012	0.012	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.889	-0.957	24.041	-0.170	-0.170	0.000	0.000	0.000	0.000
69	A	72	GLY	0	-0.044	-0.023	20.759	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.737	-0.820	19.458	-0.205	-0.205	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.001	0.003	17.253	0.026	0.026	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.014	-0.005	20.576	0.010	0.010	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.014	0.006	20.179	0.003	0.003	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.840	0.890	23.419	0.146	0.146	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.793	0.892	25.484	0.115	0.115	0.000	0.000	0.000	0.000
76	A	79	ASN	0	0.061	0.019	28.043	0.014	0.014	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.031	-0.010	28.839	0.015	0.015	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.941	0.967	28.874	0.061	0.061	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.777	-0.878	23.401	-0.172	-0.172	0.000	0.000	0.000	0.000
80	A	83	SER	0	0.029	-0.010	21.964	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	PHE	0	0.014	0.019	16.295	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.069	-0.031	21.889	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.923	-0.968	25.454	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.024	-0.022	22.366	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.062	0.034	21.037	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.018	0.011	17.710	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.776	0.838	12.046	0.538	0.538	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.883	-0.946	14.868	-0.375	-0.375	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.018	-0.023	15.135	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.023	-0.019	12.610	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.786	-0.864	10.544	-0.896	-0.896	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.941	-0.955	10.430	-0.661	-0.661	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.071	-0.033	11.159	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	97	GLY	0	-0.011	0.002	7.120	-0.132	-0.132	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.066	-0.030	6.183	-0.600	-0.600	0.000	0.000	0.000	0.000
96	A	99	THR	0	0.010	-0.010	4.533	-0.396	-0.290	-0.001	-0.027	-0.079	0.000
97	A	100	HIS	0	-0.036	-0.006	7.898	0.421	0.421	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.011	0.012	10.188	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	102	VAL	0	0.007	0.004	13.805	0.082	0.082	0.000	0.000	0.000	0.000
100	A	103	ILE	0	-0.016	-0.006	16.113	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.027	-0.033	19.528	0.030	0.030	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.036	-0.001	22.875	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.013	0.019	25.993	0.015	0.015	0.000	0.000	0.000	0.000
104	A	107	GLN	0	0.048	0.011	28.756	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	108	SER	0	-0.008	-0.024	28.431	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.786	-0.885	28.326	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	110	PHE	0	-0.042	-0.028	30.656	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	111	CYS	0	-0.001	0.006	27.506	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.024	0.047	23.977	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.939	0.971	24.024	0.032	0.032	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.065	-0.050	24.568	0.000	0.000	0.000	0.000	0.000	0.000
112	A	115	THR	0	0.047	0.031	20.701	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	116	MET	0	-0.018	0.007	19.852	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.024	-0.011	19.659	0.005	0.005	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.763	0.864	20.151	0.212	0.212	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.028	0.003	16.306	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.003	-0.001	15.629	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	121	ALA	0	-0.035	-0.010	16.325	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.836	-0.891	15.615	-0.315	-0.315	0.000	0.000	0.000	0.000
120	A	123	GLY	0	-0.011	0.006	12.904	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	124	TYR	0	-0.060	-0.021	10.530	0.019	0.019	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.780	-0.872	8.127	0.353	0.353	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.040	-0.030	11.437	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.009	-0.027	14.226	0.083	0.083	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.035	0.001	16.794	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.043	0.012	19.777	0.026	0.026	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.066	-0.053	21.917	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.738	-0.849	25.039	0.008	0.008	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.036	0.025	24.237	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	HIS	1	0.829	0.910	25.182	0.010	0.010	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.011	-0.025	27.533	0.009	0.009	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.016	-0.032	31.209	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.050	0.040	34.024	0.004	0.004	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.843	-0.922	37.858	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	138	THR	0	-0.037	-0.015	38.628	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.858	-0.927	41.605	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	140	TRP	0	-0.048	-0.023	41.968	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.923	-0.962	43.426	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	142	GLY	0	-0.004	0.011	46.375	0.002	0.002	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.068	-0.032	43.612	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.884	0.917	44.132	0.008	0.008	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.054	-0.020	36.948	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	SER	0	0.083	0.038	39.710	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.044	0.006	36.213	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.956	-0.969	34.752	0.004	0.004	0.000	0.000	0.000	0.000
146	A	149	GLN	0	0.029	0.010	34.755	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	ILE	0	0.006	0.017	32.249	0.003	0.003	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.012	0.014	29.846	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.034	0.009	29.867	0.004	0.004	0.000	0.000	0.000	0.000
150	A	153	HIS	0	0.010	-0.002	30.427	0.008	0.008	0.000	0.000	0.000	0.000
151	A	154	THR	0	-0.047	-0.050	26.173	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	ASN	0	0.048	0.017	25.842	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	156	MET	0	-0.036	0.007	25.925	0.012	0.012	0.000	0.000	0.000	0.000
154	A	157	TYR	0	0.016	0.010	24.506	0.006	0.006	0.000	0.000	0.000	0.000
155	A	158	PHE	0	0.025	-0.011	18.124	0.004	0.004	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.062	-0.041	21.910	0.017	0.017	0.000	0.000	0.000	0.000
157	A	160	GLY	0	-0.006	0.003	23.068	0.023	0.023	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.034	0.006	19.638	0.003	0.003	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.825	0.895	18.455	-0.105	-0.105	0.000	0.000	0.000	0.000
160	A	163	TYR	0	0.063	0.034	16.111	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	164	PRO	0	-0.056	-0.031	15.973	0.044	0.044	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.010	0.002	12.566	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.066	-0.031	10.662	0.050	0.050	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.882	-0.916	11.325	0.683	0.683	0.000	0.000	0.000	0.000
165	A	168	PHE	0	-0.005	-0.014	12.992	-0.086	-0.086	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.001	0.006	15.149	0.028	0.028	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.034	-0.009	17.946	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.016	0.007	19.464	0.020	0.020	0.000	0.000	0.000	0.000
169	A	172	THR	0	-0.012	-0.010	21.472	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	173	HIS	0	0.015	-0.027	21.642	0.008	0.008	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.833	-0.885	21.798	0.045	0.045	0.000	0.000	0.000	0.000
172	A	175	HIS	1	0.793	0.888	20.604	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.031	0.037	15.947	0.035	0.035	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.009	0.009	12.845	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.016	0.010	12.033	-0.033	-0.033	0.000	0.000	0.000	0.000

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