FMO DATABASE

FMODB ID: 89Y2Y

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1838510.737467
FMO2-HF: Nuclear repulsion	1769182.752529
FMO2-HF: Total energy	-69327.984938
FMO2-MP2: Total energy	-69529.837178

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.
-13.882	-6.689	1.842	-3.602	-5.432	-0.017

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 : 0.002

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	-0.001	-0.012	3.703	-1.824	0.354	-0.006	-1.043	-1.129	0.004
4	A	4	VAL	0	0.003	-0.008	4.837	0.134	0.213	-0.001	-0.012	-0.066	0.000
5	A	5	ASP	-1	-0.820	-0.848	2.249	-3.222	-2.643	0.959	-0.497	-1.041	-0.002
6	A	6	LEU	0	-0.043	-0.033	2.807	-8.144	-5.460	0.373	-1.594	-1.463	-0.016
7	A	7	SER	0	-0.019	-0.045	2.872	-0.379	0.972	0.490	-0.599	-1.241	-0.003
8	A	8	THR	0	0.054	0.012	3.441	-0.005	-0.144	0.030	0.180	-0.071	0.000
9	A	9	ASP	-1	-0.808	-0.850	6.634	0.109	0.109	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.011	0.016	6.443	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.006	-0.028	6.279	0.111	0.111	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.861	-0.916	8.940	0.134	0.134	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.067	-0.019	11.332	0.038	0.038	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.044	0.013	9.758	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.859	0.934	11.486	0.195	0.195	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.065	-0.034	14.992	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.072	-0.040	16.070	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.038	0.026	18.085	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.115	-0.031	15.067	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.068	-0.038	15.501	0.055	0.055	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.000	-0.012	7.609	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.016	0.001	11.806	0.115	0.115	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.032	0.018	4.685	-0.607	-0.528	-0.001	-0.004	-0.074	0.000
24	A	24	GLY	0	0.095	0.042	7.517	0.250	0.250	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.129	-0.088	6.148	0.511	0.511	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.957	-0.971	8.446	-0.349	-0.349	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.093	-0.050	11.437	0.166	0.166	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.033	-0.035	13.393	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.911	-0.967	15.047	-0.691	-0.691	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.019	0.015	11.031	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.831	0.898	10.632	0.468	0.468	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.002	-0.018	6.975	0.145	0.145	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.026	-0.001	10.015	0.148	0.148	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.016	0.002	10.338	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.031	-0.022	14.340	0.050	0.050	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.125	0.065	17.932	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.993	0.982	20.375	0.140	0.140	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.015	-0.015	23.393	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.022	-0.008	21.804	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.937	-0.950	22.862	-0.209	-0.209	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.028	0.018	20.462	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.872	0.930	18.632	0.359	0.359	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.049	0.018	14.790	0.032	0.032	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.002	0.000	13.902	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.013	-0.003	8.231	0.052	0.052	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.787	-0.900	10.976	-0.953	-0.953	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.852	0.928	8.486	1.324	1.324	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.023	0.019	12.251	0.082	0.082	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.032	-0.033	15.956	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.007	0.002	15.508	0.039	0.039	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.014	0.003	13.858	0.035	0.035	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.008	-0.003	7.222	-0.097	-0.097	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.028	-0.027	11.224	0.106	0.106	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.026	0.014	11.469	-0.105	-0.105	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.052	-0.044	14.241	0.086	0.086	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.009	-0.030	16.862	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.048	-0.030	19.520	0.033	0.033	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.726	-0.811	22.526	-0.228	-0.228	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.846	0.865	25.371	0.207	0.207	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.066	-0.022	23.704	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.060	-0.017	26.039	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.955	0.971	25.209	0.226	0.226	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.790	-0.850	19.135	-0.510	-0.510	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.061	-0.024	22.139	0.031	0.031	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.069	-0.066	18.710	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.816	-0.881	16.995	-0.361	-0.361	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.013	-0.026	12.500	0.055	0.055	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.008	0.019	14.162	-0.067	-0.067	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.020	0.005	11.520	0.077	0.077	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.042	0.025	12.426	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.010	-0.016	8.677	0.075	0.075	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.079	0.047	3.976	0.443	0.642	-0.001	-0.021	-0.178	0.000
73	A	73	SER	0	-0.011	0.009	6.091	-0.162	-0.162	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.015	0.008	7.653	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.010	-0.002	7.474	0.036	0.036	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.755	-0.858	4.545	-2.289	-2.106	-0.001	-0.012	-0.169	0.000
77	A	77	LYS	1	0.818	0.926	8.553	0.041	0.041	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.032	0.013	11.957	0.065	0.065	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.003	-0.002	9.105	0.049	0.049	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.045	-0.068	8.911	0.025	0.025	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.018	0.001	13.175	0.052	0.052	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.079	-0.039	15.398	0.035	0.035	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.053	0.004	13.378	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.024	0.020	16.714	0.035	0.035	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.020	-0.003	18.046	0.032	0.032	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.014	0.009	19.646	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.012	-0.002	16.769	0.017	0.017	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.719	0.839	20.039	0.049	0.049	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.011	-0.009	23.109	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.935	-0.954	22.039	-0.104	-0.104	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.837	0.928	20.079	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.964	-0.972	26.120	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.044	-0.007	25.312	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.013	-0.004	28.913	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.032	0.008	28.557	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.024	0.012	23.469	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.716	0.837	27.770	0.040	0.040	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.033	0.012	23.715	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.045	-0.027	24.463	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.001	-0.026	25.107	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.040	-0.022	26.948	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.039	0.011	29.327	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.852	-0.925	30.112	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.755	-0.831	28.247	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.019	0.014	24.283	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.033	-0.003	22.953	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.012	-0.005	25.587	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.888	-0.945	22.650	0.033	0.033	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.017	-0.020	19.067	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.013	-0.007	24.536	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.003	-0.009	24.123	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.018	0.014	25.338	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.025	-0.019	26.400	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.002	0.007	21.369	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.017	-0.019	26.093	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.043	0.021	17.684	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.015	0.015	20.831	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.019	0.012	22.967	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.922	0.970	26.188	0.205	0.205	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.028	0.027	26.510	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.824	0.903	22.261	0.272	0.272	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.793	-0.896	24.653	-0.145	-0.145	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.019	-0.025	21.666	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.035	0.029	18.390	0.017	0.017	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.033	-0.008	20.212	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.752	-0.856	19.053	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.046	0.010	21.667	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.133	-0.084	21.615	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.004	-0.008	24.049	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.045	-0.016	19.346	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.051	-0.023	18.656	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.029	0.010	15.498	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.020	-0.019	14.941	-0.064	-0.064	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.002	0.008	16.866	0.046	0.046	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.049	-0.024	18.611	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.015	0.027	20.973	0.019	0.019	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.069	0.010	23.371	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.880	-0.936	24.802	-0.157	-0.157	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.931	0.958	19.054	0.311	0.311	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.070	-0.021	19.349	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.001	0.018	21.364	0.015	0.015	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.856	-0.872	21.121	-0.149	-0.149	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.026	-0.019	14.745	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.042	-0.042	18.220	0.028	0.028	0.000	0.000	0.000	0.000
145	A	145	HIS	1	0.878	0.922	20.408	0.050	0.050	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.044	-0.048	16.107	0.038	0.038	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.050	-0.030	14.271	0.032	0.032	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.911	-0.950	16.581	0.129	0.129	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.007	0.030	18.185	0.033	0.033	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.038	-0.039	15.604	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.083	0.024	10.457	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.020	-0.018	13.845	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.064	0.048	16.466	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.004	0.016	14.528	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.817	0.895	12.270	-0.284	-0.284	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.880	-0.955	17.343	0.150	0.150	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.026	-0.021	20.652	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.025	-0.012	17.957	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.043	-0.014	19.111	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.804	-0.874	22.811	0.044	0.044	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.041	-0.037	25.842	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.886	-0.933	29.157	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.029	-0.009	25.886	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.805	0.923	25.840	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.023	-0.019	23.595	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.011	-0.014	20.082	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.004	0.015	20.729	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.037	-0.010	26.769	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.050	0.031	29.546	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	170	TRP	0	0.041	0.002	29.452	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.821	0.917	33.370	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.851	-0.912	35.244	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.022	0.011	34.618	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.874	0.918	36.903	0.011	0.011	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.007	0.020	38.848	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)