FMO DATABASE

FMODB ID: 762JK

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	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	-1518061.297318
FMO2-HF: Nuclear repulsion	1451998.092154
FMO2-HF: Total energy	-66063.205165
FMO2-MP2: Total energy	-66257.064548

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.
-9.7879999999999	-4.0329999999999	7.878	-6.703	-6.931	0.063

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 : -0.924 / q_NPA : -0.967

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	-0.058	-0.002	1.988	-15.325	-10.771	7.879	-6.208	-6.226	0.060
4	A	5	SER	0	0.073	0.040	4.872	-4.483	-4.432	-0.001	-0.006	-0.045	0.000
5	A	6	PHE	0	-0.004	-0.017	8.094	0.848	0.848	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.006	0.008	11.517	-0.672	-0.672	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.003	-0.006	15.146	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.017	0.000	17.794	-0.443	-0.443	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.002	-0.005	21.543	0.070	0.070	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.030	0.016	24.289	-0.164	-0.164	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.011	-0.001	27.995	0.072	0.072	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.030	0.024	31.142	-0.071	-0.071	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.865	-0.954	33.181	9.287	9.287	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.794	0.898	29.647	-9.977	-9.977	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.050	0.019	33.200	0.248	0.248	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.006	-0.014	30.861	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.018	0.044	26.985	0.270	0.270	0.000	0.000	0.000	0.000
18	A	19	VAL	0	0.080	0.032	24.558	0.398	0.398	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.024	-0.007	24.921	0.631	0.631	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.797	-0.898	24.939	10.707	10.707	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.018	-0.002	18.733	0.461	0.461	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.009	-0.022	20.738	0.830	0.830	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.054	-0.023	20.269	0.642	0.642	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.013	0.002	20.323	0.351	0.351	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.009	-0.002	15.739	0.673	0.673	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.959	0.985	15.588	-12.273	-12.273	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.065	-0.025	16.578	0.251	0.251	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.053	-0.015	13.623	0.075	0.075	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.064	-0.030	11.418	1.168	1.168	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.011	0.002	11.012	1.765	1.765	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.033	-0.023	11.919	-2.037	-2.037	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.018	0.004	13.288	0.912	0.912	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.988	-0.985	11.730	22.646	22.646	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.002	-0.013	14.652	-0.935	-0.935	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.028	-0.020	17.817	0.196	0.196	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.960	0.995	20.600	-12.902	-12.902	0.000	0.000	0.000	0.000
37	A	38	MET	0	-0.015	-0.010	23.885	0.241	0.241	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.038	0.024	26.577	-0.217	-0.217	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.038	-0.016	29.993	0.225	0.225	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.048	0.019	32.950	-0.169	-0.169	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.003	0.007	36.273	0.048	0.048	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.013	0.003	37.911	-0.117	-0.117	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.898	-0.927	33.463	8.899	8.899	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.021	-0.043	26.124	0.107	0.107	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.043	0.012	27.603	0.132	0.132	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.052	-0.019	22.128	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.006	0.009	19.332	0.365	0.365	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.017	-0.019	16.605	-0.163	-0.163	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.007	0.014	13.429	0.632	0.632	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.027	0.008	12.147	-0.378	-0.378	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.011	-0.007	8.533	2.330	2.330	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.047	0.008	7.768	-1.945	-1.945	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.001	0.011	4.160	3.705	3.916	0.000	-0.053	-0.158	0.000
54	A	55	ALA	0	0.011	-0.006	4.884	-1.870	-1.686	-0.001	-0.012	-0.170	0.000
55	A	56	LYS	1	0.957	0.974	3.719	-62.996	-62.241	0.001	-0.424	-0.332	0.003
56	A	57	ASP	-1	-0.893	-0.953	6.858	22.447	22.447	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.077	0.030	10.441	0.052	0.052	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.930	0.969	12.828	-19.345	-19.345	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.003	0.008	11.730	-1.022	-1.022	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.041	0.018	11.645	-0.794	-0.794	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.042	-0.046	15.422	-0.204	-0.204	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.003	-0.001	17.955	-0.983	-0.983	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.035	-0.013	17.520	-0.722	-0.722	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.011	-0.012	18.651	-0.650	-0.650	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.856	-0.910	21.324	12.233	12.233	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.096	-0.038	22.951	-0.687	-0.687	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.008	-0.003	23.314	-0.425	-0.425	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.067	-0.024	24.141	-0.391	-0.391	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.051	0.028	26.995	0.029	0.029	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.036	-0.028	29.141	-0.245	-0.245	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.033	-0.003	27.118	-0.133	-0.133	0.000	0.000	0.000	0.000
72	A	73	GLN	0	-0.018	-0.001	26.485	0.372	0.372	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.010	0.000	20.944	0.217	0.217	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.029	-0.005	20.743	0.134	0.134	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.049	0.019	14.331	0.439	0.439	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.892	0.948	14.916	-18.296	-18.296	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.885	0.920	5.295	-39.356	-39.356	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.015	-0.002	10.075	-1.767	-1.767	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.023	-0.028	10.987	1.549	1.549	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.026	0.023	10.952	0.238	0.238	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.022	0.003	12.021	-0.061	-0.061	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.035	-0.001	14.011	-0.396	-0.396	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.804	-0.863	12.069	24.096	24.096	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.748	0.842	13.449	-21.595	-21.595	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.018	0.002	18.327	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.027	0.028	19.880	-0.529	-0.529	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.012	0.010	23.416	0.270	0.270	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.035	0.013	24.836	0.089	0.089	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.877	-0.936	25.970	10.408	10.408	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.094	-0.043	26.373	-0.454	-0.454	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.843	0.924	28.082	-10.429	-10.429	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.837	-0.913	25.944	11.955	11.955	0.000	0.000	0.000	0.000
93	A	94	TYR	0	0.001	0.004	30.332	-0.176	-0.176	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.868	-0.935	32.341	9.811	9.811	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.044	-0.025	35.186	-0.201	-0.201	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.000	-0.007	36.644	0.136	0.136	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.006	0.007	40.448	-0.106	-0.106	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.909	-0.963	43.178	6.806	6.806	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.060	0.034	46.212	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.043	-0.020	49.207	0.040	0.040	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.858	-0.950	47.139	6.805	6.805	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.061	-0.039	48.449	-0.159	-0.159	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.961	-0.987	47.794	6.505	6.505	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.006	-0.002	46.579	0.137	0.137	0.000	0.000	0.000	0.000
105	A	106	ILE	0	0.015	0.042	44.250	0.112	0.112	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.044	0.018	39.473	0.136	0.136	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.948	-0.965	40.826	7.557	7.557	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.078	0.046	41.842	0.131	0.131	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.002	-0.004	39.182	0.093	0.093	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.044	-0.055	36.817	0.203	0.203	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.007	0.022	37.650	0.221	0.221	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.061	-0.029	39.395	0.098	0.098	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.011	0.002	34.979	0.136	0.136	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.023	0.012	34.404	0.233	0.233	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.884	0.938	35.203	-7.332	-7.332	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.856	0.942	36.622	-7.869	-7.869	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.020	-0.001	32.690	0.142	0.142	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.028	-0.001	30.977	0.363	0.363	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.060	-0.030	25.991	-0.074	-0.074	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.028	0.011	29.402	-0.076	-0.076	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.102	-0.047	25.033	0.430	0.430	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.946	-0.989	26.981	11.161	11.161	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.024	-0.017	29.607	-0.212	-0.212	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.956	-0.953	32.976	8.949	8.949	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.006	-0.008	35.623	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.913	-0.948	39.217	7.460	7.460	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.006	-0.008	42.106	-0.064	-0.064	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.056	-0.021	45.129	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.024	-0.010	48.422	-0.096	-0.096	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.014	0.016	51.930	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.043	-0.029	54.748	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	133	PHE	0	-0.039	-0.010	57.270	-0.101	-0.101	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.001	-0.018	58.069	0.079	0.079	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.010	-0.014	58.278	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.011	0.009	52.478	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.011	0.013	49.272	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.027	0.010	48.045	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.048	0.019	41.680	0.114	0.114	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.916	0.956	42.666	-7.068	-7.068	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.027	-0.019	36.953	0.096	0.096	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.041	0.039	37.320	-0.117	-0.117	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.057	-0.051	33.189	0.200	0.200	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.928	0.983	27.843	-10.908	-10.908	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.000	-0.005	30.626	0.263	0.263	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.017	0.000	27.905	0.043	0.043	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.030	0.001	29.858	0.019	0.019	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.000	-0.003	30.259	0.048	0.048	0.000	0.000	0.000	0.000
148	A	149	PHE	0	0.106	0.046	31.924	-0.314	-0.314	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.078	-0.036	33.961	-0.307	-0.307	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.016	0.002	34.636	-0.248	-0.248	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.013	-0.006	37.696	-0.213	-0.213	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.035	0.009	38.823	-0.208	-0.208	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.904	-0.962	40.224	7.801	7.801	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.029	-0.013	37.249	-0.121	-0.121	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.071	0.035	40.656	-0.100	-0.100	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.020	-0.002	43.221	-0.204	-0.204	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.098	-0.040	42.698	-0.158	-0.158	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.022	-0.005	40.028	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.016	0.002	44.429	-0.130	-0.130	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.917	0.952	47.809	-6.535	-6.535	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.003	0.009	44.332	-0.102	-0.102	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.825	-0.910	47.228	6.606	6.606	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.992	-0.994	49.298	5.828	5.828	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-1.071	-1.035	50.564	6.258	6.258	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.053	-0.042	48.480	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	167	GLY	0	-0.032	0.007	51.082	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.119	-0.055	46.542	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.865	-0.926	48.106	6.287	6.287	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.100	-0.081	42.317	0.202	0.202	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.891	-0.915	42.313	7.080	7.080	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.060	-0.055	36.685	0.237	0.237	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.928	-0.954	38.149	7.579	7.579	0.000	0.000	0.000	0.000
173	A	174	GLU	-1	-0.958	-0.989	33.968	9.503	9.503	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.027	-0.010	29.818	-0.084	-0.084	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.062	-0.031	30.434	0.215	0.215	0.000	0.000	0.000	0.000

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