FMO DATABASE

FMODB ID: 94JK2

Calculation Name: 2B9U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B9U

Chain ID: A

ChEMBL ID:

UniProt ID: Q96Z62

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	-1973511.157635
FMO2-HF: Nuclear repulsion	1901901.595598
FMO2-HF: Total energy	-71609.562037
FMO2-MP2: Total energy	-71818.798943

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:MET)

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

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.
-1.9	-0.177	10.574	-5.084	-7.213	0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.009

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	PHE	0	-0.045	-0.024	2.675	-2.044	-0.049	0.318	-0.981	-1.332	0.001
4	A	4	GLU	-1	-0.954	-0.962	2.621	-4.882	-2.424	0.825	-1.580	-1.703	-0.018
5	A	5	PHE	0	0.001	-0.015	5.118	0.206	0.235	-0.001	-0.004	-0.024	0.000
6	A	6	GLU	-1	-0.840	-0.915	8.301	-0.450	-0.450	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.043	-0.021	11.601	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.028	0.011	14.852	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.011	0.017	17.710	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.043	-0.023	20.360	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.019	0.006	18.829	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.004	0.016	17.825	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.040	-0.018	11.663	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.024	0.020	11.812	0.015	0.015	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.021	-0.018	8.074	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.886	0.941	7.550	0.716	0.716	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.031	0.024	6.453	-0.416	-0.416	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.898	0.953	1.769	4.009	1.250	9.432	-2.519	-4.154	0.030
19	A	19	VAL	0	0.009	0.009	7.720	0.207	0.207	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.040	-0.025	6.423	-0.053	-0.053	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.021	0.012	11.395	0.073	0.073	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.795	-0.908	14.395	-0.183	-0.183	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.955	0.960	17.112	0.103	0.103	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.795	0.898	17.376	0.154	0.154	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.029	0.033	19.657	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.022	-0.011	14.968	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.015	0.001	12.241	0.037	0.037	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.038	0.012	11.262	-0.089	-0.089	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.891	-0.940	8.703	0.073	0.073	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.014	0.011	10.022	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.043	-0.002	11.157	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.875	0.951	7.875	-0.553	-0.553	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.020	0.018	10.955	0.109	0.109	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.903	-0.928	9.365	0.750	0.750	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.854	-0.949	6.019	2.616	2.616	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.019	-0.008	8.260	-0.140	-0.140	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.022	-0.007	11.028	-0.100	-0.100	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.917	0.966	8.097	-1.115	-1.115	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.083	-0.024	7.051	-0.117	-0.117	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.883	0.933	11.565	-0.216	-0.216	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.018	0.010	12.261	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.016	0.000	15.564	0.038	0.038	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.015	-0.010	17.577	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.018	-0.010	17.510	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.059	-0.032	20.254	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.042	0.029	23.517	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.015	-0.011	21.803	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.004	0.022	23.850	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.025	0.007	24.292	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.054	0.002	26.333	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.031	0.012	27.220	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.036	-0.010	28.863	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ARG	1	1.004	1.010	30.486	0.047	0.047	0.000	0.000	0.000	0.000
54	A	54	LYS	1	1.005	0.990	31.733	0.084	0.084	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.026	0.015	32.120	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.052	-0.012	31.772	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.004	0.006	31.540	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.865	0.931	29.372	0.061	0.061	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.004	0.019	29.841	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.042	-0.008	29.362	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.031	-0.057	29.562	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.034	-0.039	28.696	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.004	-0.005	29.558	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.890	0.954	30.686	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.063	0.034	31.390	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.102	-0.052	32.765	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.933	0.953	31.225	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.817	-0.901	27.109	0.022	0.022	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.070	-0.061	25.273	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.013	0.025	21.357	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.908	0.948	20.696	0.030	0.030	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.008	0.013	14.566	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.011	0.014	17.606	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.044	0.000	14.940	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.014	0.009	17.838	0.026	0.026	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.014	0.008	19.161	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.957	0.969	20.101	0.111	0.111	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.037	0.028	23.355	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.875	0.909	22.762	0.130	0.130	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.037	-0.004	21.858	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.012	-0.001	23.076	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.755	-0.899	21.268	-0.090	-0.090	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.011	-0.019	23.153	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.013	0.010	22.617	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.007	-0.007	24.594	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.711	-0.787	27.024	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.022	0.010	28.139	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.881	0.920	24.839	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	LYS	1	1.002	0.979	31.496	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.049	-0.018	33.213	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.046	-0.038	28.371	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.023	-0.008	28.609	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.092	-0.089	26.530	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.028	0.025	29.493	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.050	0.031	31.316	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.911	0.990	27.891	0.034	0.034	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.014	-0.005	26.231	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.002	0.010	19.788	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.929	0.966	22.949	0.089	0.089	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.026	0.005	18.373	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.835	-0.887	20.383	-0.158	-0.158	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.043	-0.006	16.307	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.019	-0.008	18.210	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.820	-0.898	18.055	-0.192	-0.192	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.998	-0.986	17.286	-0.283	-0.283	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.003	-0.014	14.578	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.024	0.001	13.425	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.009	-0.016	11.062	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.055	-0.020	10.482	0.087	0.087	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.022	0.019	13.755	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	111	TRP	0	-0.005	-0.007	14.624	0.031	0.031	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.022	-0.019	16.307	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.005	0.012	19.023	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.044	0.004	21.231	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.017	-0.010	24.957	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.009	-0.008	23.400	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.048	-0.013	26.618	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.095	-0.066	23.504	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.059	0.007	26.248	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.040	-0.004	25.135	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.004	0.005	27.146	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.025	-0.009	27.517	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.006	-0.020	25.286	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.913	-0.965	26.803	-0.133	-0.133	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.872	-0.942	28.922	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.029	-0.029	25.271	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.077	-0.036	23.886	0.013	0.013	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.026	0.024	22.299	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.008	-0.014	19.916	0.014	0.014	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.013	-0.033	20.642	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.018	-0.002	16.547	0.012	0.012	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.005	-0.002	20.098	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.069	-0.003	18.678	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.011	0.022	21.182	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.026	-0.015	24.861	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.863	-0.922	27.518	0.018	0.018	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.076	-0.031	29.300	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.015	-0.028	31.491	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.063	0.026	34.467	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.033	-0.004	37.075	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.014	-0.009	34.510	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.862	-0.915	33.347	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.875	0.945	33.998	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	CYS	0	-0.066	0.005	33.621	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.035	0.025	31.926	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.010	0.014	34.531	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.117	0.038	33.493	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.046	-0.034	34.266	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.086	-0.080	31.595	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.046	-0.017	29.474	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.947	-0.957	32.589	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	152	TRP	0	-0.080	-0.061	27.909	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.018	0.011	29.381	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.079	-0.026	31.446	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.995	0.997	34.564	0.059	0.059	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.920	-0.969	38.053	-0.057	-0.057	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.014	-0.003	35.602	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.054	-0.019	36.162	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.035	0.008	35.816	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.014	0.003	36.868	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.811	-0.922	38.903	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.910	0.938	36.115	0.024	0.024	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.794	-0.901	34.396	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.050	-0.026	37.595	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.012	-0.002	40.639	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.017	0.023	38.864	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.024	-0.003	38.464	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.071	0.023	34.170	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.947	-0.983	37.325	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.860	0.938	40.359	0.019	0.019	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.009	0.015	37.417	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.928	-0.948	38.941	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.085	-0.038	34.237	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.013	0.009	29.549	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.928	-0.944	32.151	0.003	0.003	0.000	0.000	0.000	0.000

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