FMO DATABASE

FMODB ID: NNY1Q

Calculation Name: 4QLP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QLP

Chain ID: A

ChEMBL ID:

UniProt ID: O05442

Base Structure: X-ray

Registration Date: 2023-09-23

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1839474.956557
FMO2-HF: Nuclear repulsion	1770146.789591
FMO2-HF: Total energy	-69328.166966
FMO2-MP2: Total energy	-69530.010607

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:1:THR)

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

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.
-8.69	-2.104	3.393	-3.736	-6.241	-0.027

Interaction energy analysis for fragmet #1(A:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.011

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	3	GLY	0	0.005	0.007	3.871	-0.343	0.985	-0.011	-0.521	-0.795	0.003
4	A	4	VAL	0	0.010	-0.031	4.990	0.293	0.451	-0.001	-0.013	-0.143	0.000
5	A	5	ASP	-1	-0.839	-0.855	2.471	-2.813	-1.987	0.916	-0.561	-1.181	-0.001
6	A	6	LEU	0	-0.013	-0.014	2.479	-4.685	-2.418	1.963	-1.911	-2.321	-0.023
7	A	7	SER	0	-0.016	-0.049	3.131	-1.499	-0.164	0.517	-0.642	-1.210	-0.006
8	A	8	THR	0	0.037	0.007	3.933	-0.036	-0.026	0.011	0.026	-0.046	0.000
9	A	9	ASP	-1	-0.800	-0.852	6.889	0.119	0.119	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.029	0.030	6.288	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.016	-0.039	6.101	0.070	0.070	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.844	-0.904	8.892	0.050	0.050	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.069	-0.019	11.505	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.040	0.012	9.497	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.825	0.913	11.413	0.153	0.153	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.062	-0.040	14.925	0.022	0.022	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.058	-0.032	15.942	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.025	0.017	18.064	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.119	-0.036	15.396	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.052	-0.027	15.370	0.025	0.025	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.006	-0.002	7.348	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.023	-0.004	11.550	0.095	0.095	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.043	0.027	4.012	-0.525	-0.388	-0.001	-0.013	-0.122	0.000
24	A	24	GLY	0	0.089	0.043	7.176	0.268	0.268	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.099	-0.076	5.626	0.454	0.454	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.969	-0.972	8.271	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.078	-0.046	11.253	0.119	0.119	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.032	-0.029	13.464	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.898	-0.951	14.635	-0.637	-0.637	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.003	0.017	11.221	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.803	0.878	10.096	0.302	0.302	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.008	-0.021	6.391	0.086	0.086	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.030	-0.007	9.515	0.146	0.146	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.033	0.007	10.230	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.050	-0.036	14.168	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.123	0.064	17.850	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.980	0.973	20.374	0.099	0.099	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.018	-0.009	23.312	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.010	-0.002	21.739	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.941	-0.953	22.735	-0.153	-0.153	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.015	0.006	20.526	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.869	0.936	18.760	0.277	0.277	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.023	-0.016	14.675	0.030	0.030	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.014	-0.004	13.358	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.006	0.004	8.299	0.066	0.066	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.805	-0.913	10.296	-0.996	-0.996	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.815	0.901	8.027	1.577	1.577	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.024	0.025	12.115	0.090	0.090	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.028	-0.033	15.850	0.025	0.025	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.003	0.005	15.830	0.047	0.047	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.030	-0.004	13.887	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.013	0.015	6.926	-0.180	-0.180	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.041	-0.029	11.553	0.154	0.154	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.021	0.015	11.766	-0.108	-0.108	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.048	-0.047	14.361	0.064	0.064	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.024	0.004	16.649	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.048	-0.041	19.350	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.725	-0.806	22.257	-0.172	-0.172	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.860	0.873	25.176	0.151	0.151	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.045	-0.008	23.793	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.064	-0.026	25.700	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.881	0.930	24.789	0.202	0.202	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.765	-0.831	18.635	-0.439	-0.439	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.018	-0.004	21.819	0.028	0.028	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.045	-0.047	19.154	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.769	-0.844	17.336	-0.250	-0.250	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.016	-0.002	12.941	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.019	0.022	14.660	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.013	0.004	12.379	0.077	0.077	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.046	0.028	12.713	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.026	-0.027	8.363	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.071	0.046	4.247	0.102	0.313	-0.001	-0.018	-0.192	0.000
73	A	73	SER	0	-0.017	0.009	6.680	0.168	0.168	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.019	0.009	8.042	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.017	-0.004	7.796	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.746	-0.851	4.031	-1.047	-0.733	0.000	-0.083	-0.231	0.000
77	A	77	LYS	1	0.760	0.874	7.886	-0.163	-0.163	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.023	0.006	11.390	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.014	-0.007	8.503	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.036	-0.065	8.237	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.030	0.017	12.602	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.042	-0.031	15.130	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.033	-0.003	13.135	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.026	0.018	16.174	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.010	-0.005	17.458	0.017	0.017	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.009	0.005	19.500	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.039	-0.015	16.294	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.720	0.838	19.652	0.036	0.036	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.022	-0.006	22.877	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.914	-0.936	22.242	-0.076	-0.076	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.828	0.912	19.880	0.017	0.017	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.944	-0.964	26.297	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.058	-0.007	24.805	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.009	0.002	28.346	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.043	0.014	28.200	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.013	0.000	23.159	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.711	0.830	27.327	0.030	0.030	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.046	0.022	23.119	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.038	-0.021	23.776	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.009	-0.023	24.655	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.040	-0.016	26.625	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.030	0.001	29.287	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.849	-0.923	30.020	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.746	-0.831	28.036	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.039	-0.001	24.536	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.040	-0.003	22.559	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.002	-0.007	25.452	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.878	-0.944	22.699	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.026	-0.023	19.067	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.028	-0.013	24.734	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.012	-0.005	24.389	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.012	0.011	26.081	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.040	-0.026	26.626	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.003	0.007	21.348	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.015	-0.023	26.265	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.027	0.012	17.949	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.018	0.017	20.848	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.023	0.017	22.983	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.905	0.962	26.469	0.179	0.179	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.044	0.036	26.893	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.821	0.901	22.651	0.241	0.241	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.778	-0.878	25.105	-0.128	-0.128	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.024	-0.035	22.303	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.019	0.027	18.716	0.016	0.016	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.030	-0.015	20.782	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.730	-0.838	19.270	-0.042	-0.042	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.057	0.017	21.912	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.151	-0.090	21.444	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.006	-0.006	24.045	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.070	-0.034	18.591	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.021	-0.007	19.098	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.024	0.006	16.076	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.022	-0.019	15.482	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.003	0.009	17.573	0.030	0.030	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.056	-0.044	19.304	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.009	0.023	21.367	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.055	-0.001	23.434	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.874	-0.926	25.046	-0.118	-0.118	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.880	0.932	19.696	0.229	0.229	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.060	-0.017	19.580	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.010	0.010	21.450	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.853	-0.879	20.726	-0.093	-0.093	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.028	-0.025	14.671	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.041	-0.035	17.973	0.025	0.025	0.000	0.000	0.000	0.000
145	A	145	HIS	1	0.888	0.925	20.127	0.032	0.032	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.040	-0.038	15.295	0.026	0.026	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.034	-0.010	14.114	0.033	0.033	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.902	-0.947	16.185	0.098	0.098	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.006	0.029	17.504	0.028	0.028	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.017	-0.021	15.269	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.072	0.015	9.980	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.009	0.001	13.321	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.071	0.044	15.980	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.007	0.016	13.733	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.792	0.887	12.374	-0.188	-0.188	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.864	-0.953	16.980	0.093	0.093	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.022	-0.013	20.345	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.013	-0.008	17.553	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.052	-0.017	19.123	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.794	-0.883	22.866	0.025	0.025	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.038	-0.034	25.900	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.815	-0.903	29.162	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.001	0.013	25.697	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.801	0.908	25.368	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.031	-0.009	22.917	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.023	-0.017	19.418	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.016	0.019	20.205	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.038	-0.014	26.266	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.031	0.032	29.230	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	170	TRP	0	0.013	-0.006	29.041	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.755	0.877	33.225	0.006	0.006	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.819	-0.899	34.441	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.038	0.027	34.081	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.827	0.889	36.287	0.015	0.015	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.004	0.029	38.170	0.000	0.000	0.000	0.000	0.000	0.000

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