FMO DATABASE

FMODB ID: 17Q8Z

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	OptHSide
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	-1786796.718338
FMO2-HF: Nuclear repulsion	1720123.810007
FMO2-HF: Total energy	-66672.908331
FMO2-MP2: Total energy	-66868.921623

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.
-1.878	-0.321	-0.019	-0.596	-0.942	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 : -0.040

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	0.920	0.962	3.815	0.552	1.986	-0.018	-0.564	-0.852	0.002
4	A	7	THR	0	0.015	0.008	6.312	0.229	0.229	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.021	0.014	9.738	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.000	0.006	12.905	0.058	0.058	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.026	-0.012	16.416	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.022	0.002	18.614	0.034	0.034	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.029	-0.036	21.554	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.700	-0.856	24.642	-0.128	-0.128	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.021	0.017	25.768	0.013	0.013	0.000	0.000	0.000	0.000
12	A	15	GLN	0	-0.007	-0.012	29.224	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.034	0.008	32.117	0.007	0.007	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.008	-0.008	35.633	0.006	0.006	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.124	-0.053	31.987	0.003	0.003	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.010	-0.039	31.975	0.002	0.002	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.020	0.025	34.806	0.006	0.006	0.000	0.000	0.000	0.000
18	A	21	GLY	0	-0.042	-0.011	38.553	0.000	0.000	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.096	-0.027	34.744	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.034	0.005	34.452	0.002	0.002	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.806	-0.884	33.574	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.787	-0.875	34.282	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.922	-0.960	33.728	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.021	0.007	33.436	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	VAL	0	-0.044	-0.031	28.842	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.012	0.010	28.954	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.036	-0.011	29.389	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.753	0.860	26.946	0.027	0.027	0.000	0.000	0.000	0.000
29	A	32	ALA	0	0.020	0.011	24.871	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.015	0.008	24.501	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	34	ALA	0	-0.006	0.000	25.257	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.041	-0.021	18.990	0.002	0.002	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.015	0.008	20.506	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.855	-0.917	20.897	-0.128	-0.128	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.799	0.883	18.004	0.021	0.021	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.025	-0.011	16.844	0.001	0.001	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.765	0.834	16.581	0.136	0.136	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.045	-0.020	18.251	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.033	-0.009	15.717	0.017	0.017	0.000	0.000	0.000	0.000
40	A	43	GLY	0	-0.038	-0.011	13.709	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.087	-0.042	11.986	-0.089	-0.089	0.000	0.000	0.000	0.000
42	A	45	PRO	0	-0.014	-0.007	11.528	0.046	0.046	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.035	0.018	14.468	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.015	-0.008	15.985	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	48	TRP	0	-0.009	-0.022	18.750	0.024	0.024	0.000	0.000	0.000	0.000
46	A	49	VAL	0	-0.016	-0.006	21.665	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	50	HIS	0	0.010	0.011	24.126	0.009	0.009	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.026	0.008	27.864	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.717	-0.841	30.354	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	53	PRO	0	-0.085	-0.049	32.658	0.007	0.007	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.033	0.005	33.438	0.006	0.006	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.022	0.018	36.050	0.006	0.006	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.031	0.001	34.047	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.016	-0.004	36.094	0.004	0.004	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.065	-0.039	37.959	0.005	0.005	0.000	0.000	0.000	0.000
56	A	59	PRO	0	0.036	-0.003	37.419	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.862	-0.931	36.972	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	61	TRP	0	-0.067	-0.035	29.759	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.867	-0.941	32.391	-0.126	-0.126	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.024	-0.005	27.123	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	ALA	0	0.007	0.015	31.322	0.007	0.007	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.004	0.022	32.081	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	66	PRO	0	-0.022	-0.025	31.381	0.003	0.003	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.010	-0.013	26.872	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	HIS	0	-0.014	-0.012	27.930	0.004	0.004	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.885	0.951	23.509	0.200	0.200	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.016	-0.005	22.576	0.013	0.013	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.910	-0.971	23.469	-0.184	-0.184	0.000	0.000	0.000	0.000
69	A	72	GLY	0	-0.026	-0.014	20.126	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.742	-0.813	18.851	-0.250	-0.250	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.002	0.009	17.204	0.032	0.032	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.013	-0.006	20.517	0.008	0.008	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.021	-0.009	20.144	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.837	0.897	23.415	0.161	0.161	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.783	0.899	25.377	0.141	0.141	0.000	0.000	0.000	0.000
76	A	79	ASN	0	0.053	0.009	27.923	0.016	0.016	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.010	0.000	28.943	0.016	0.016	0.000	0.000	0.000	0.000
78	A	81	ARG	1	0.935	0.962	28.557	0.073	0.073	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.765	-0.876	23.238	-0.198	-0.198	0.000	0.000	0.000	0.000
80	A	83	SER	0	0.026	-0.018	22.054	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	PHE	0	-0.002	0.009	16.573	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.099	-0.038	22.076	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.941	-0.973	25.538	-0.155	-0.155	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.017	-0.020	22.617	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.058	0.026	21.146	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.007	0.011	17.853	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.799	0.853	12.178	0.587	0.587	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.893	-0.947	15.033	-0.412	-0.412	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.011	-0.013	15.339	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.024	-0.023	12.611	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.807	-0.882	10.821	-0.981	-0.981	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.960	-0.959	10.551	-0.720	-0.720	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.080	-0.038	10.829	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	97	GLY	0	0.009	0.011	7.008	-0.190	-0.190	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.080	-0.038	6.274	-0.638	-0.638	0.000	0.000	0.000	0.000
96	A	99	THR	0	0.035	0.004	4.217	-0.381	-0.258	-0.001	-0.032	-0.090	0.000
97	A	100	HIS	0	-0.033	-0.011	7.638	0.474	0.474	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.008	0.010	10.125	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	102	VAL	0	0.003	0.000	13.730	0.092	0.092	0.000	0.000	0.000	0.000
100	A	103	ILE	0	-0.004	-0.004	16.060	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	104	THR	0	-0.034	-0.028	19.508	0.033	0.033	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.038	0.003	22.836	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.015	0.012	25.914	0.016	0.016	0.000	0.000	0.000	0.000
104	A	107	GLN	0	0.055	0.010	28.993	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	108	SER	0	0.014	-0.022	28.288	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.819	-0.889	28.379	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	110	PHE	0	-0.021	-0.020	30.288	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	CYS	0	0.006	0.009	27.288	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.026	0.048	23.989	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.968	0.994	24.002	0.045	0.045	0.000	0.000	0.000	0.000
111	A	114	THR	0	-0.064	-0.056	24.516	0.001	0.001	0.000	0.000	0.000	0.000
112	A	115	THR	0	0.042	0.032	20.543	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	116	MET	0	-0.019	0.008	19.715	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	117	GLN	0	-0.022	-0.019	19.364	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.790	0.885	19.891	0.234	0.234	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.029	0.006	15.941	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	120	ALA	0	0.000	-0.007	15.594	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	121	ALA	0	-0.044	-0.015	16.272	0.004	0.004	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.853	-0.902	15.303	-0.336	-0.336	0.000	0.000	0.000	0.000
120	A	123	GLY	0	-0.007	0.007	12.806	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	124	TYR	0	-0.067	-0.023	10.603	0.043	0.043	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.771	-0.856	8.371	0.256	0.256	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.049	-0.034	11.572	-0.109	-0.109	0.000	0.000	0.000	0.000
124	A	127	THR	0	-0.002	-0.017	14.310	0.094	0.094	0.000	0.000	0.000	0.000
125	A	128	LEU	0	-0.046	-0.002	16.774	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.047	0.008	19.876	0.027	0.027	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.067	-0.038	21.992	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.741	-0.852	25.189	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.034	0.022	24.276	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	HIS	1	0.858	0.920	25.141	0.035	0.035	0.000	0.000	0.000	0.000
131	A	134	THR	0	-0.003	-0.032	27.694	0.010	0.010	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.027	-0.037	31.313	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.042	0.034	34.015	0.004	0.004	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.845	-0.923	37.817	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	138	THR	0	-0.032	-0.013	38.472	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.875	-0.940	41.390	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	140	TRP	0	-0.036	-0.011	41.940	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.928	-0.966	43.103	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	142	GLY	0	-0.029	-0.004	46.275	0.002	0.002	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.048	-0.019	43.420	0.002	0.002	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.912	0.936	44.073	0.015	0.015	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.061	-0.023	36.889	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	SER	0	0.063	0.026	39.732	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.072	0.017	36.441	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	GLU	-1	-0.957	-0.970	35.046	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	149	GLN	0	0.025	0.004	34.894	0.000	0.000	0.000	0.000	0.000	0.000
147	A	150	ILE	0	0.004	0.019	32.301	0.002	0.002	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.006	0.018	29.923	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.021	0.003	30.013	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	HIS	0	0.007	0.000	30.623	0.008	0.008	0.000	0.000	0.000	0.000
151	A	154	THR	0	-0.036	-0.039	26.284	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	ASN	0	0.025	0.010	25.961	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	156	MET	0	-0.040	0.001	26.010	0.011	0.011	0.000	0.000	0.000	0.000
154	A	157	TYR	0	0.012	0.006	24.259	0.006	0.006	0.000	0.000	0.000	0.000
155	A	158	PHE	0	0.027	-0.009	18.035	0.006	0.006	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.064	-0.036	21.905	0.015	0.015	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.002	0.002	22.970	0.024	0.024	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.037	0.006	19.707	0.005	0.005	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.835	0.898	18.871	-0.090	-0.090	0.000	0.000	0.000	0.000
160	A	163	TYR	0	0.067	0.035	16.287	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	164	PRO	0	-0.038	-0.017	16.151	0.041	0.041	0.000	0.000	0.000	0.000
162	A	165	GLY	0	-0.009	-0.009	12.670	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.050	-0.017	10.897	0.060	0.060	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.886	-0.922	11.711	0.537	0.537	0.000	0.000	0.000	0.000
165	A	168	PHE	0	-0.027	-0.022	13.376	-0.076	-0.076	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.002	0.001	15.115	0.034	0.034	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.038	-0.002	17.897	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.007	-0.008	19.202	0.023	0.023	0.000	0.000	0.000	0.000
169	A	172	THR	0	-0.014	-0.012	21.186	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	173	HIS	0	0.014	-0.042	21.465	0.002	0.002	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.849	-0.895	21.560	0.013	0.013	0.000	0.000	0.000	0.000
172	A	175	HIS	1	0.803	0.894	20.855	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.016	0.036	15.950	0.030	0.030	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.011	0.011	13.110	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.007	0.008	11.680	-0.038	-0.038	0.000	0.000	0.000	0.000

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