FMO DATABASE

FMODB ID: 2NJKR

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	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	-1518701.159932
FMO2-HF: Nuclear repulsion	1452637.293088
FMO2-HF: Total energy	-66063.866844
FMO2-MP2: Total energy	-66257.734287

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.
-81.355	-87.018	33.213	-14.536	-13.011	0.163

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 : -0.851 / q_NPA : -0.926

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	-0.047	-0.019	1.770	-9.717	-15.196	17.823	-6.199	-6.145	0.050
4	A	5	SER	0	0.027	0.013	5.255	-4.525	-4.489	-0.001	-0.002	-0.032	0.000
5	A	6	PHE	0	-0.029	-0.023	8.495	1.393	1.393	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.011	0.009	11.892	-0.844	-0.844	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.007	-0.010	15.508	0.069	0.069	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.013	0.005	18.177	-0.520	-0.520	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.012	-0.013	21.922	0.115	0.115	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.030	0.014	24.678	-0.201	-0.201	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.013	0.003	28.382	0.103	0.103	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.034	0.027	31.533	-0.094	-0.094	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.869	-0.955	33.566	9.421	9.421	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.780	0.877	29.861	-10.166	-10.166	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.036	0.010	33.568	0.244	0.244	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.001	-0.011	30.916	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.029	0.051	27.431	0.288	0.288	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.075	0.030	25.039	0.425	0.425	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.033	0.000	24.969	0.566	0.566	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.778	-0.879	24.994	10.843	10.843	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.025	0.003	19.077	0.487	0.487	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.010	-0.030	20.788	0.830	0.830	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.057	-0.025	20.326	0.638	0.638	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.016	0.004	20.387	0.362	0.362	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.012	0.000	15.604	0.732	0.732	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.961	0.984	15.644	-12.329	-12.329	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.067	-0.024	16.637	0.096	0.096	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.053	-0.016	13.590	0.098	0.098	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.067	-0.031	11.555	1.242	1.242	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.015	0.002	11.071	1.770	1.770	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.029	-0.024	11.914	-2.117	-2.117	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.015	0.007	13.516	0.956	0.956	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.943	-0.965	11.734	22.672	22.672	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.002	-0.012	14.938	-1.003	-1.003	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.018	-0.016	18.141	0.274	0.274	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.847	0.919	20.927	-12.652	-12.652	0.000	0.000	0.000	0.000
37	A	38	MET	0	-0.017	-0.012	24.213	0.270	0.270	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.027	0.021	26.922	-0.240	-0.240	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.034	-0.012	30.343	0.253	0.253	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.053	0.020	33.312	-0.184	-0.184	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.004	0.005	36.635	0.057	0.057	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.013	0.003	38.296	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.896	-0.931	33.900	9.045	9.045	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.015	-0.037	26.536	0.099	0.099	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.040	0.009	28.025	0.158	0.158	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.052	-0.019	22.511	-0.143	-0.143	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.014	0.011	19.755	0.383	0.383	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.021	-0.021	17.047	-0.221	-0.221	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.006	0.020	13.766	0.628	0.628	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.022	0.003	12.737	-0.475	-0.475	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.002	-0.003	8.864	2.435	2.435	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.048	0.007	8.099	-1.947	-1.947	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.005	0.010	4.187	4.798	4.958	-0.001	-0.056	-0.103	0.000
54	A	55	ALA	0	0.013	-0.002	4.938	-1.661	-1.480	-0.001	-0.012	-0.168	0.000
55	A	56	LYS	1	0.868	0.930	1.905	-134.691	-135.290	15.394	-8.268	-6.527	0.113
56	A	57	ASP	-1	-0.845	-0.926	6.724	23.647	23.647	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.082	0.043	10.316	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.878	0.929	12.819	-22.953	-22.953	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.010	0.011	11.784	-1.214	-1.214	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.042	0.018	11.793	-0.929	-0.929	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.040	-0.034	15.458	-0.253	-0.253	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.003	-0.013	17.997	-1.063	-1.063	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.033	-0.013	17.558	-0.808	-0.808	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.004	-0.008	18.853	-0.736	-0.736	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.850	-0.918	21.365	12.827	12.827	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.080	-0.033	22.997	-0.598	-0.598	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.057	-0.026	23.311	-0.482	-0.482	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.054	-0.015	24.558	-0.427	-0.427	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.047	0.029	27.038	0.040	0.040	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.031	-0.027	29.179	-0.266	-0.266	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.034	-0.003	27.531	-0.135	-0.135	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.014	0.001	26.881	0.342	0.342	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.012	0.000	21.365	0.213	0.213	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.034	0.001	20.749	0.141	0.141	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.042	0.005	14.741	0.417	0.417	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.883	0.943	14.747	-19.029	-19.029	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.891	0.941	5.193	-42.626	-42.588	-0.001	0.001	-0.036	0.000
78	A	79	ALA	0	-0.008	0.004	10.291	-2.062	-2.062	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.020	-0.025	10.880	1.773	1.773	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.032	0.026	10.841	0.199	0.199	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.011	-0.003	12.075	-0.254	-0.254	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.036	0.002	14.126	-0.478	-0.478	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.807	-0.864	12.623	22.647	22.647	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.754	0.844	14.090	-20.495	-20.495	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.017	0.004	18.562	0.078	0.078	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.024	0.022	20.066	-0.480	-0.480	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.036	0.029	23.658	0.254	0.254	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.035	0.028	25.291	0.101	0.101	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.884	-0.937	26.344	10.127	10.127	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.086	-0.056	26.724	-0.412	-0.412	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.839	0.916	28.441	-10.213	-10.213	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.814	-0.899	26.843	11.640	11.640	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.056	-0.054	30.490	-0.241	-0.241	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.831	-0.895	32.565	9.667	9.667	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.039	-0.023	35.390	-0.195	-0.195	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.047	-0.046	36.159	0.087	0.087	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.015	0.007	40.686	-0.107	-0.107	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.812	-0.904	43.430	6.829	6.829	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.061	0.036	46.476	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.042	-0.019	49.491	0.041	0.041	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.861	-0.951	47.688	6.798	6.798	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.052	-0.038	48.749	-0.158	-0.158	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.963	-0.986	48.096	6.531	6.531	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.004	-0.001	46.788	0.141	0.141	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.017	0.040	44.605	0.116	0.116	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.046	0.019	39.725	0.132	0.132	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.950	-0.963	40.984	7.577	7.577	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.070	0.043	41.864	0.130	0.130	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.005	-0.005	39.497	0.089	0.089	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.039	-0.053	36.845	0.198	0.198	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.007	0.013	37.702	0.217	0.217	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.051	-0.024	39.456	0.098	0.098	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.021	0.009	35.083	0.129	0.129	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.012	0.005	34.461	0.226	0.226	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.883	0.941	35.266	-7.381	-7.381	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.770	0.877	36.759	-7.835	-7.835	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.023	-0.003	32.794	0.132	0.132	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.032	-0.005	31.118	0.354	0.354	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.063	-0.030	26.281	0.044	0.044	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.027	0.010	29.527	-0.098	-0.098	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.107	-0.048	25.257	0.429	0.429	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.799	-0.901	27.254	11.524	11.524	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.036	-0.020	29.880	-0.213	-0.213	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.960	-0.956	33.264	8.959	8.959	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.009	-0.007	35.926	-0.114	-0.114	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.892	-0.933	39.523	7.374	7.374	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.001	-0.011	42.423	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.040	-0.013	45.712	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.026	-0.014	48.742	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.015	0.017	52.255	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.042	-0.029	55.064	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.043	-0.011	57.592	-0.098	-0.098	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.004	-0.016	58.392	0.080	0.080	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.008	-0.013	58.580	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.007	0.006	52.935	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.011	0.013	49.584	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.047	0.005	48.281	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.052	0.019	42.032	0.119	0.119	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.834	0.906	42.812	-6.995	-6.995	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.043	-0.028	37.216	0.111	0.111	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.044	0.037	37.589	-0.126	-0.126	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.065	-0.054	33.351	0.215	0.215	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.873	0.952	27.651	-10.852	-10.852	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.010	-0.003	30.862	0.274	0.274	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.015	0.001	28.138	0.029	0.029	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.033	0.005	30.096	0.053	0.053	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.007	-0.010	30.446	0.029	0.029	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.097	0.046	32.212	-0.293	-0.293	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.078	-0.036	34.380	-0.288	-0.288	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.015	-0.003	34.756	-0.244	-0.244	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.008	-0.001	37.934	-0.203	-0.203	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.038	0.012	39.114	-0.149	-0.149	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.827	-0.898	40.456	7.735	7.735	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.028	-0.013	37.414	-0.113	-0.113	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.080	0.041	40.872	-0.093	-0.093	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.039	-0.017	43.465	-0.197	-0.197	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.079	-0.034	42.863	-0.157	-0.157	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.018	-0.005	40.255	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.017	0.013	44.607	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.901	0.944	47.979	-6.515	-6.515	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.004	0.007	44.475	-0.101	-0.101	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.815	-0.909	47.376	6.600	6.600	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.993	-0.995	49.526	5.763	5.763	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-1.069	-1.033	50.611	6.272	6.272	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.057	-0.047	48.603	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	167	GLY	0	-0.030	0.008	51.339	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.116	-0.056	46.783	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.880	-0.933	48.369	6.241	6.241	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.078	-0.068	42.547	0.198	0.198	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.905	-0.923	42.360	7.030	7.030	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.057	-0.051	36.868	0.237	0.237	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.917	-0.951	38.319	7.526	7.526	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.899	-0.933	34.120	9.283	9.283	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.029	-0.012	30.097	-0.094	-0.094	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.060	-0.029	30.697	0.175	0.175	0.000	0.000	0.000	0.000

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