FMO DATABASE

FMODB ID: 6YN3Z

Calculation Name: 2NYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NYI

Chain ID: A

ChEMBL ID:

UniProt ID: J3QW32

Base Structure: X-ray

Registration Date: 2023-09-21

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	-1519054.916734
FMO2-HF: Nuclear repulsion	1452990.667294
FMO2-HF: Total energy	-66064.24944
FMO2-MP2: Total energy	-66258.004297

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-91.597	-104.687	44.474	-17.853	-13.532	0.193

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.803 / q_NPA : -0.884

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	4	GLN	0	-0.078	-0.045	1.775	-8.041	-12.887	15.891	-5.728	-5.317	0.047
4	A	5	SER	0	0.031	0.000	5.453	-4.695	-4.695	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.033	-0.027	8.705	2.383	2.383	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.009	0.016	11.814	-1.041	-1.041	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.003	-0.004	15.432	0.248	0.248	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.039	-0.024	17.966	-0.523	-0.523	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.002	-0.009	21.743	0.111	0.111	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.024	0.015	24.658	-0.189	-0.189	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.014	0.004	28.426	0.101	0.101	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.013	0.006	31.741	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.853	-0.938	33.696	9.467	9.467	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.757	0.860	29.858	-10.234	-10.234	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.032	0.011	33.329	0.266	0.266	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.011	0.007	30.826	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.023	0.041	27.345	0.368	0.368	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.083	0.029	24.792	0.456	0.456	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.032	0.007	24.614	0.618	0.618	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.773	-0.890	24.586	10.965	10.965	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.029	0.008	19.138	0.513	0.513	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.005	-0.025	20.427	0.875	0.875	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.057	-0.026	19.913	0.648	0.648	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.022	0.011	20.086	0.397	0.397	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.005	-0.001	15.433	0.783	0.783	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.968	0.984	15.415	-12.576	-12.576	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.070	-0.030	16.422	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.049	-0.016	13.550	0.112	0.112	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.067	-0.034	11.123	1.289	1.289	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.018	0.007	10.941	1.702	1.702	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.015	-0.021	12.153	-2.286	-2.286	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.011	0.004	13.570	1.041	1.041	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.873	-0.906	11.168	24.234	24.234	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.004	-0.009	14.781	-0.894	-0.894	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.032	-0.022	18.095	0.242	0.242	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.866	0.914	20.963	-12.606	-12.606	0.000	0.000	0.000	0.000
37	A	38	MET	0	-0.019	-0.007	24.244	0.303	0.303	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.042	0.025	27.005	-0.241	-0.241	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.049	-0.022	30.626	0.286	0.286	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.057	0.025	33.634	-0.186	-0.186	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.007	0.006	36.869	0.063	0.063	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.025	-0.007	38.097	-0.217	-0.217	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.901	-0.927	33.889	9.048	9.048	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.008	-0.018	26.500	0.065	0.065	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.020	-0.005	28.276	0.149	0.149	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.043	-0.010	22.546	-0.114	-0.114	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.012	0.008	20.118	0.401	0.401	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.020	-0.022	17.252	-0.260	-0.260	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.005	0.024	13.894	0.716	0.716	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.010	-0.004	12.647	-0.617	-0.617	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.004	-0.008	8.934	2.921	2.921	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.037	0.007	8.113	-2.009	-2.009	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.017	0.007	4.104	6.817	6.967	0.000	-0.068	-0.083	0.000
54	A	55	ALA	0	0.016	0.003	4.915	-1.508	-1.340	-0.001	-0.010	-0.157	0.000
55	A	56	LYS	1	0.843	0.893	1.762	-146.686	-155.298	28.585	-12.045	-7.928	0.146
56	A	57	ASP	-1	-0.836	-0.926	6.214	25.730	25.730	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.076	0.047	9.817	-0.488	-0.488	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.853	0.906	12.491	-24.335	-24.335	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.008	0.021	11.847	-1.291	-1.291	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.046	0.020	11.842	-0.978	-0.978	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.034	-0.027	15.547	-0.276	-0.276	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.016	-0.022	18.074	-1.100	-1.100	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.036	-0.015	17.691	-0.857	-0.857	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.005	0.004	18.931	-0.737	-0.737	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.842	-0.920	21.498	12.994	12.994	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.092	-0.045	22.870	-0.617	-0.617	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.048	-0.016	23.609	-0.410	-0.410	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.061	-0.016	24.861	-0.403	-0.403	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.034	0.018	27.276	0.023	0.023	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.013	-0.016	29.236	-0.353	-0.353	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.027	0.001	27.890	-0.193	-0.193	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.017	0.003	26.439	0.312	0.312	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.010	0.002	21.662	0.228	0.228	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.046	-0.005	20.531	0.127	0.127	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.047	0.003	14.449	0.351	0.351	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.883	0.940	14.069	-19.564	-19.564	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.848	0.928	4.773	-46.301	-46.251	-0.001	-0.002	-0.047	0.000
78	A	79	ALA	0	0.003	0.001	10.194	-2.160	-2.160	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.010	-0.012	10.651	1.968	1.968	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.030	0.017	10.361	-0.553	-0.553	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.017	0.001	11.746	-0.186	-0.186	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.032	0.017	14.334	-0.985	-0.985	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.831	-0.883	13.035	21.987	21.987	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.754	0.842	14.509	-20.109	-20.109	0.000	0.000	0.000	0.000
85	A	86	HIS	0	0.000	0.009	18.823	0.211	0.211	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.009	0.016	20.383	-0.503	-0.503	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.006	0.007	23.822	0.360	0.360	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.039	0.024	25.374	0.076	0.076	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.859	-0.916	26.696	10.012	10.012	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.077	-0.056	26.726	-0.369	-0.369	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.837	0.922	28.394	-10.184	-10.184	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.803	-0.885	27.012	11.679	11.679	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.054	-0.063	30.358	-0.217	-0.217	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.809	-0.868	32.768	9.654	9.654	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.028	-0.020	35.343	-0.181	-0.181	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.074	-0.060	36.313	0.073	0.073	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.016	0.004	40.582	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.784	-0.859	43.563	6.797	6.797	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.082	0.043	46.720	-0.081	-0.081	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.030	-0.022	49.958	0.024	0.024	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.860	-0.947	48.053	6.811	6.811	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.052	-0.038	48.828	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.965	-0.984	47.853	6.614	6.614	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.007	0.006	46.227	0.147	0.147	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.015	0.030	44.259	0.131	0.131	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.047	0.015	39.536	0.140	0.140	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.946	-0.953	40.557	7.658	7.658	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.061	0.039	41.438	0.160	0.160	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.038	0.012	39.231	0.097	0.097	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.041	-0.047	36.596	0.220	0.220	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.006	-0.007	37.173	0.236	0.236	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.056	-0.025	39.282	0.070	0.070	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.023	0.013	34.894	0.094	0.094	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.004	0.004	34.395	0.181	0.181	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.861	0.927	35.424	-7.497	-7.497	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.776	0.877	36.753	-7.939	-7.939	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.035	-0.012	32.711	0.142	0.142	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.036	-0.005	31.081	0.370	0.370	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.024	-0.011	25.967	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.018	0.009	29.093	-0.229	-0.229	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.099	-0.039	25.175	0.498	0.498	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.792	-0.890	27.333	11.608	11.608	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.032	-0.014	30.080	-0.209	-0.209	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.971	-0.963	33.385	8.990	8.990	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.009	-0.012	36.023	-0.090	-0.090	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.886	-0.923	39.770	7.338	7.338	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.004	-0.004	42.810	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.024	-0.006	46.017	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.034	-0.016	49.105	-0.108	-0.108	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.029	0.030	52.679	0.010	0.010	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.067	-0.041	55.452	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.040	-0.020	57.949	-0.117	-0.117	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.005	-0.007	58.751	0.081	0.081	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.005	-0.012	58.966	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.008	0.003	53.316	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.008	0.006	49.851	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.037	0.007	48.685	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.038	0.009	42.363	0.113	0.113	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.765	0.840	42.959	-7.009	-7.009	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.037	-0.019	37.133	0.100	0.100	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.044	0.038	37.665	-0.137	-0.137	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.057	-0.057	33.514	0.194	0.194	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.821	0.908	27.751	-10.850	-10.850	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.028	0.009	30.926	0.301	0.301	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.006	-0.006	28.042	0.039	0.039	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.028	0.008	30.018	0.103	0.103	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.016	-0.017	30.344	0.040	0.040	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.073	0.037	32.157	-0.283	-0.283	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.069	-0.034	34.750	-0.272	-0.272	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.002	0.008	34.531	-0.233	-0.233	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.009	-0.002	37.948	-0.225	-0.225	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.047	0.017	39.146	-0.110	-0.110	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.844	-0.896	40.431	7.722	7.722	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.025	-0.008	37.252	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.077	0.039	40.705	-0.091	-0.091	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.046	-0.032	43.377	-0.192	-0.192	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.066	-0.027	42.586	-0.141	-0.141	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.027	0.004	40.186	-0.056	-0.056	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.015	0.006	44.441	-0.140	-0.140	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.809	0.893	47.673	-6.545	-6.545	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.002	-0.001	44.355	-0.111	-0.111	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.851	-0.922	47.352	6.666	6.666	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.948	-0.975	49.518	5.756	5.756	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.998	-0.993	50.176	6.335	6.335	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.055	-0.037	48.454	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	167	GLY	0	-0.033	0.007	51.398	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.111	-0.055	47.214	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.866	-0.924	48.400	6.294	6.294	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.077	-0.066	42.574	0.188	0.188	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.889	-0.916	42.128	7.133	7.133	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.054	-0.051	36.973	0.237	0.237	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.905	-0.939	38.345	7.589	7.589	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.894	-0.935	34.188	9.318	9.318	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.039	-0.020	29.808	-0.101	-0.101	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.078	-0.031	31.074	0.315	0.315	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)