FMO DATABASE

FMODB ID: 4J9KN

Calculation Name: 2VR9-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VR9

Chain ID: C

ChEMBL ID:

UniProt ID: O44924

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1837721.786036
FMO2-HF: Nuclear repulsion	1761636.524481
FMO2-HF: Total energy	-76085.261555
FMO2-MP2: Total energy	-76308.566919

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(C:52:GLN)

Summations of interaction energy for fragment #1(C:52:GLN)

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.
5.036	7.034	-0.021	-0.978	-1	0

Interaction energy analysis for fragmet #1(C:52:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.007

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].
3	C	54	GLN	0	0.017	0.027	3.840	1.022	3.020	-0.021	-0.978	-1.000
4	C	55	SER	0	0.023	0.005	6.353	-0.537	-0.537	0.000	0.000	0.000
5	C	56	PRO	0	-0.049	-0.008	10.104	0.114	0.114	0.000	0.000	0.000
6	C	57	ARG	1	0.912	0.954	11.733	0.555	0.555	0.000	0.000	0.000
7	C	58	ILE	0	-0.060	-0.036	14.050	-0.048	-0.048	0.000	0.000	0.000
8	C	59	ILE	0	-0.015	-0.013	14.562	0.056	0.056	0.000	0.000	0.000
9	C	60	GLU	-1	-0.845	-0.918	17.506	-0.288	-0.288	0.000	0.000	0.000
10	C	61	HIS	0	0.000	-0.005	20.588	-0.014	-0.014	0.000	0.000	0.000
11	C	62	PRO	0	0.019	0.035	23.795	0.012	0.012	0.000	0.000	0.000
12	C	63	THR	0	-0.004	-0.015	26.885	0.008	0.008	0.000	0.000	0.000
13	C	64	ASP	-1	-0.846	-0.895	30.032	-0.174	-0.174	0.000	0.000	0.000
14	C	65	LEU	0	-0.040	-0.016	33.552	0.003	0.003	0.000	0.000	0.000
15	C	66	VAL	0	0.010	0.004	35.736	0.002	0.002	0.000	0.000	0.000
16	C	67	VAL	0	0.007	0.001	37.571	0.000	0.000	0.000	0.000	0.000
17	C	68	LYS	1	0.901	0.969	40.726	0.107	0.107	0.000	0.000	0.000
18	C	69	LYS	1	0.978	0.964	43.308	0.108	0.108	0.000	0.000	0.000
19	C	70	ASN	0	-0.060	-0.032	43.528	0.002	0.002	0.000	0.000	0.000
20	C	71	GLU	-1	-0.855	-0.901	41.319	-0.129	-0.129	0.000	0.000	0.000
21	C	72	PRO	0	-0.030	-0.002	36.781	-0.006	-0.006	0.000	0.000	0.000
22	C	73	ALA	0	0.004	0.000	35.469	0.005	0.005	0.000	0.000	0.000
23	C	74	THR	0	-0.056	-0.030	29.089	-0.009	-0.009	0.000	0.000	0.000
24	C	75	LEU	0	0.025	0.038	28.991	0.008	0.008	0.000	0.000	0.000
25	C	76	ASN	0	-0.010	-0.030	24.440	-0.021	-0.021	0.000	0.000	0.000
26	C	77	CYS	0	0.001	-0.008	21.437	-0.011	-0.011	0.000	0.000	0.000
27	C	78	LYS	1	0.896	0.977	17.905	0.367	0.367	0.000	0.000	0.000
28	C	79	VAL	0	0.027	0.011	14.783	0.007	0.007	0.000	0.000	0.000
29	C	80	GLU	-1	-0.812	-0.891	10.254	-0.721	-0.721	0.000	0.000	0.000
30	C	81	GLY	0	0.011	-0.015	9.212	0.103	0.103	0.000	0.000	0.000
31	C	82	LYS	1	0.836	0.899	5.083	2.488	2.488	0.000	0.000	0.000
32	C	83	PRO	0	0.015	-0.027	5.938	-0.787	-0.787	0.000	0.000	0.000
33	C	84	GLU	-1	-0.836	-0.884	7.874	-1.380	-1.380	0.000	0.000	0.000
34	C	85	PRO	0	-0.062	-0.016	11.295	0.061	0.061	0.000	0.000	0.000
35	C	86	THR	0	-0.017	0.005	13.628	0.080	0.080	0.000	0.000	0.000
36	C	87	ILE	0	-0.003	-0.015	16.873	0.010	0.010	0.000	0.000	0.000
37	C	88	GLU	-1	-0.880	-0.918	20.016	-0.424	-0.424	0.000	0.000	0.000
38	C	89	TRP	0	-0.005	-0.025	23.170	0.019	0.019	0.000	0.000	0.000
39	C	90	PHE	0	-0.007	0.000	24.464	0.006	0.006	0.000	0.000	0.000
40	C	91	LYS	1	0.814	0.891	29.285	0.183	0.183	0.000	0.000	0.000
41	C	92	ASP	-1	-0.813	-0.900	32.977	-0.172	-0.172	0.000	0.000	0.000
42	C	93	GLY	0	-0.032	-0.021	31.964	0.008	0.008	0.000	0.000	0.000
43	C	94	GLU	-1	-0.895	-0.931	31.799	-0.216	-0.216	0.000	0.000	0.000
44	C	95	PRO	0	-0.017	0.006	28.205	-0.010	-0.010	0.000	0.000	0.000
45	C	96	VAL	0	-0.024	-0.030	29.294	0.018	0.018	0.000	0.000	0.000
46	C	97	SER	0	-0.020	-0.002	29.361	-0.014	-0.014	0.000	0.000	0.000
47	C	98	THR	0	-0.006	-0.021	27.782	0.016	0.016	0.000	0.000	0.000
48	C	99	ASN	0	-0.019	-0.018	28.264	-0.014	-0.014	0.000	0.000	0.000
49	C	100	GLU	-1	-0.822	-0.887	31.292	-0.237	-0.237	0.000	0.000	0.000
50	C	101	LYS	1	0.856	0.899	31.428	0.238	0.238	0.000	0.000	0.000
51	C	102	LYS	1	0.902	0.988	34.209	0.232	0.232	0.000	0.000	0.000
52	C	103	SER	0	0.016	-0.022	33.299	-0.015	-0.015	0.000	0.000	0.000
53	C	104	HIS	0	-0.100	-0.039	34.976	0.010	0.010	0.000	0.000	0.000
54	C	105	ARG	1	0.850	0.915	32.698	0.206	0.206	0.000	0.000	0.000
55	C	106	VAL	0	0.021	-0.002	29.896	-0.016	-0.016	0.000	0.000	0.000
56	C	107	GLN	0	0.026	0.011	23.762	-0.026	-0.026	0.000	0.000	0.000
57	C	108	PHE	0	-0.011	-0.005	25.774	-0.007	-0.007	0.000	0.000	0.000
58	C	109	LYS	1	1.002	0.987	20.379	0.512	0.512	0.000	0.000	0.000
59	C	110	ASP	-1	-0.904	-0.952	20.305	-0.475	-0.475	0.000	0.000	0.000
60	C	111	GLY	0	0.023	-0.002	20.682	-0.026	-0.026	0.000	0.000	0.000
61	C	112	ALA	0	-0.028	0.012	22.315	0.024	0.024	0.000	0.000	0.000
62	C	113	LEU	0	-0.010	0.005	25.478	0.001	0.001	0.000	0.000	0.000
63	C	114	PHE	0	-0.006	-0.007	28.561	0.020	0.020	0.000	0.000	0.000
64	C	115	PHE	0	-0.002	-0.007	31.514	0.002	0.002	0.000	0.000	0.000
65	C	116	TYR	0	0.010	-0.010	35.184	0.011	0.011	0.000	0.000	0.000
66	C	117	ARG	1	0.867	0.910	37.293	0.150	0.150	0.000	0.000	0.000
67	C	118	THR	0	0.004	0.005	38.059	-0.001	-0.001	0.000	0.000	0.000
68	C	119	MET	0	-0.030	-0.001	39.885	0.015	0.015	0.000	0.000	0.000
69	C	120	GLN	0	0.064	0.020	42.021	-0.008	-0.008	0.000	0.000	0.000
70	C	121	GLY	0	-0.078	-0.046	44.768	0.008	0.008	0.000	0.000	0.000
71	C	122	LYS	1	0.987	0.981	47.081	0.090	0.090	0.000	0.000	0.000
72	C	123	LYS	1	0.958	0.988	45.504	0.126	0.126	0.000	0.000	0.000
73	C	124	GLU	-1	-0.775	-0.860	39.283	-0.178	-0.178	0.000	0.000	0.000
74	C	125	GLN	0	-0.026	-0.019	41.540	0.013	0.013	0.000	0.000	0.000
75	C	126	ASP	-1	-0.725	-0.857	37.532	-0.186	-0.186	0.000	0.000	0.000
76	C	127	GLY	0	0.020	0.031	37.497	-0.008	-0.008	0.000	0.000	0.000
77	C	128	GLY	0	-0.007	-0.005	37.202	0.002	0.002	0.000	0.000	0.000
78	C	129	GLU	-1	-0.895	-0.952	33.420	-0.183	-0.183	0.000	0.000	0.000
79	C	130	TYR	0	-0.044	-0.055	30.125	-0.012	-0.012	0.000	0.000	0.000
80	C	131	TRP	0	-0.021	-0.008	25.573	0.014	0.014	0.000	0.000	0.000
81	C	133	VAL	0	-0.010	-0.011	20.035	0.004	0.004	0.000	0.000	0.000
82	C	134	ALA	0	0.019	0.026	16.048	-0.027	-0.027	0.000	0.000	0.000
83	C	135	LYS	1	0.904	0.931	15.093	0.581	0.581	0.000	0.000	0.000
84	C	136	ASN	0	0.016	0.002	9.190	0.037	0.037	0.000	0.000	0.000
85	C	137	ARG	1	0.938	0.944	5.570	3.046	3.046	0.000	0.000	0.000
86	C	138	VAL	0	-0.034	-0.003	6.799	0.065	0.065	0.000	0.000	0.000
87	C	139	GLY	0	0.026	0.017	10.121	0.243	0.243	0.000	0.000	0.000
88	C	140	GLN	0	0.017	-0.011	13.431	-0.097	-0.097	0.000	0.000	0.000
89	C	141	ALA	0	-0.014	0.016	16.042	0.073	0.073	0.000	0.000	0.000
90	C	142	VAL	0	-0.002	-0.004	17.819	-0.016	-0.016	0.000	0.000	0.000
91	C	143	SER	0	0.004	0.012	21.335	0.010	0.010	0.000	0.000	0.000
92	C	144	ARG	1	0.937	0.960	23.006	0.246	0.246	0.000	0.000	0.000
93	C	145	HIS	1	0.855	0.935	26.312	0.228	0.228	0.000	0.000	0.000
94	C	146	ALA	0	0.048	0.045	29.395	0.011	0.011	0.000	0.000	0.000
95	C	147	SER	0	-0.005	-0.023	31.185	-0.001	-0.001	0.000	0.000	0.000
96	C	148	LEU	0	-0.013	0.003	34.404	0.002	0.002	0.000	0.000	0.000
97	C	149	GLN	0	-0.014	-0.020	36.177	0.009	0.009	0.000	0.000	0.000
98	C	150	ILE	0	-0.019	-0.020	39.955	0.001	0.001	0.000	0.000	0.000
99	C	151	ALA	0	-0.002	0.001	42.688	0.005	0.005	0.000	0.000	0.000
100	C	152	VAL	0	-0.067	-0.057	45.063	0.001	0.001	0.000	0.000	0.000
101	C	153	LEU	0	0.003	-0.011	48.649	0.001	0.001	0.000	0.000	0.000
102	C	154	ARG	1	0.937	0.979	51.293	0.087	0.087	0.000	0.000	0.000
103	C	155	ASP	-1	-0.858	-0.945	54.953	-0.078	-0.078	0.000	0.000	0.000
104	C	156	ASP	-1	-0.884	-0.910	58.075	-0.065	-0.065	0.000	0.000	0.000
105	C	157	PHE	0	-0.009	-0.028	59.880	-0.002	-0.002	0.000	0.000	0.000
106	C	158	ARG	1	0.895	0.966	60.253	0.058	0.058	0.000	0.000	0.000
107	C	159	VAL	0	0.026	-0.005	62.205	0.001	0.001	0.000	0.000	0.000
108	C	160	GLU	-1	-0.808	-0.870	64.605	-0.054	-0.054	0.000	0.000	0.000
109	C	161	PRO	0	0.039	0.037	66.623	0.001	0.001	0.000	0.000	0.000
110	C	162	LYS	1	0.860	0.917	69.543	0.047	0.047	0.000	0.000	0.000
111	C	163	ASP	-1	-0.841	-0.913	73.210	-0.040	-0.040	0.000	0.000	0.000
112	C	164	THR	0	-0.032	-0.013	75.023	0.000	0.000	0.000	0.000	0.000
113	C	165	ARG	1	0.918	0.961	77.408	0.034	0.034	0.000	0.000	0.000
114	C	166	VAL	0	0.008	0.013	78.045	0.000	0.000	0.000	0.000	0.000
115	C	167	ALA	0	0.047	0.036	81.096	0.000	0.000	0.000	0.000	0.000
116	C	168	LYS	1	0.912	0.925	80.814	0.029	0.029	0.000	0.000	0.000
117	C	169	GLY	0	-0.124	-0.065	80.421	0.001	0.001	0.000	0.000	0.000
118	C	170	GLU	-1	-0.872	-0.920	79.500	-0.031	-0.031	0.000	0.000	0.000
119	C	171	THR	0	-0.041	-0.039	73.978	0.000	0.000	0.000	0.000	0.000
120	C	172	ALA	0	-0.008	0.006	74.795	0.000	0.000	0.000	0.000	0.000
121	C	173	LEU	0	-0.024	-0.030	68.384	-0.001	-0.001	0.000	0.000	0.000
122	C	174	LEU	0	-0.013	0.013	69.299	0.000	0.000	0.000	0.000	0.000
123	C	175	GLU	-1	-0.905	-0.965	67.204	-0.048	-0.048	0.000	0.000	0.000
124	C	176	CYS	0	-0.050	-0.027	62.420	-0.001	-0.001	0.000	0.000	0.000
125	C	177	GLY	0	-0.021	0.001	61.372	-0.001	-0.001	0.000	0.000	0.000
126	C	178	PRO	0	0.026	0.006	56.998	-0.001	-0.001	0.000	0.000	0.000
127	C	179	PRO	0	-0.006	0.019	56.410	-0.001	-0.001	0.000	0.000	0.000
128	C	180	LYS	1	0.957	0.960	52.705	0.076	0.076	0.000	0.000	0.000
129	C	181	GLY	0	-0.006	-0.018	50.840	0.000	0.000	0.000	0.000	0.000
130	C	182	ILE	0	0.014	0.009	43.646	0.001	0.001	0.000	0.000	0.000
131	C	183	PRO	0	0.022	-0.027	43.791	-0.004	-0.004	0.000	0.000	0.000
132	C	184	GLU	-1	-0.899	-0.910	46.192	-0.079	-0.079	0.000	0.000	0.000
133	C	185	PRO	0	-0.079	-0.020	49.190	0.000	0.000	0.000	0.000	0.000
134	C	186	THR	0	-0.023	-0.004	51.409	0.002	0.002	0.000	0.000	0.000
135	C	187	LEU	0	-0.007	-0.008	53.704	0.000	0.000	0.000	0.000	0.000
136	C	188	ILE	0	-0.007	0.009	57.448	0.001	0.001	0.000	0.000	0.000
137	C	189	TRP	0	0.010	-0.006	59.796	0.000	0.000	0.000	0.000	0.000
138	C	190	ILE	0	-0.010	-0.006	62.225	0.000	0.000	0.000	0.000	0.000
139	C	191	LYS	1	0.871	0.954	65.808	0.038	0.038	0.000	0.000	0.000
140	C	192	ASP	-1	-0.810	-0.904	69.532	-0.039	-0.039	0.000	0.000	0.000
141	C	193	GLY	0	-0.037	-0.020	67.765	0.001	0.001	0.000	0.000	0.000
142	C	194	VAL	0	-0.004	-0.002	66.731	-0.001	-0.001	0.000	0.000	0.000
143	C	195	PRO	0	-0.036	-0.019	62.125	0.000	0.000	0.000	0.000	0.000
144	C	196	LEU	0	-0.022	-0.006	64.253	0.001	0.001	0.000	0.000	0.000
145	C	197	ASP	-1	-0.902	-0.946	59.825	-0.053	-0.053	0.000	0.000	0.000
146	C	198	ASP	-1	-0.921	-0.947	62.271	-0.042	-0.042	0.000	0.000	0.000
147	C	199	LEU	0	-0.025	-0.016	59.163	-0.002	-0.002	0.000	0.000	0.000
148	C	200	LYS	1	0.883	0.931	57.257	0.053	0.053	0.000	0.000	0.000
149	C	208	SER	0	0.013	0.002	66.339	-0.001	-0.001	0.000	0.000	0.000
150	C	209	ARG	1	0.744	0.834	68.398	0.034	0.034	0.000	0.000	0.000
151	C	210	VAL	0	0.045	0.024	67.944	0.000	0.000	0.000	0.000	0.000
152	C	211	ARG	1	0.908	0.946	63.895	0.041	0.041	0.000	0.000	0.000
153	C	212	ILE	0	0.031	0.018	60.532	0.000	0.000	0.000	0.000	0.000
154	C	213	VAL	0	-0.060	-0.045	62.687	0.000	0.000	0.000	0.000	0.000
155	C	214	ASP	-1	-0.941	-0.974	61.546	-0.052	-0.052	0.000	0.000	0.000
156	C	215	GLY	0	-0.034	-0.011	58.589	-0.001	-0.001	0.000	0.000	0.000
157	C	216	GLY	0	0.050	0.014	59.342	-0.001	-0.001	0.000	0.000	0.000
158	C	217	ASN	0	0.045	0.030	61.236	0.000	0.000	0.000	0.000	0.000
159	C	218	LEU	0	0.008	0.022	64.872	0.000	0.000	0.000	0.000	0.000
160	C	219	LEU	0	0.003	0.001	66.940	0.001	0.001	0.000	0.000	0.000
161	C	220	ILE	0	0.015	0.008	69.356	0.000	0.000	0.000	0.000	0.000
162	C	221	SER	0	0.025	0.008	72.247	0.001	0.001	0.000	0.000	0.000
163	C	222	ASN	0	0.052	0.031	74.052	0.001	0.001	0.000	0.000	0.000
164	C	223	VAL	0	0.054	0.037	76.158	0.000	0.000	0.000	0.000	0.000
165	C	224	GLU	-1	-0.922	-0.937	77.458	-0.029	-0.029	0.000	0.000	0.000
166	C	225	PRO	0	0.055	0.010	79.598	-0.001	-0.001	0.000	0.000	0.000
167	C	226	ILE	0	0.033	0.017	76.202	0.000	0.000	0.000	0.000	0.000
168	C	227	ASP	-1	-0.740	-0.844	74.908	-0.035	-0.035	0.000	0.000	0.000
169	C	228	GLU	-1	-0.801	-0.881	75.584	-0.033	-0.033	0.000	0.000	0.000
170	C	229	GLY	0	-0.014	-0.009	75.227	0.000	0.000	0.000	0.000	0.000
171	C	230	ASN	0	-0.074	-0.047	73.189	0.000	0.000	0.000	0.000	0.000
172	C	231	TYR	0	-0.033	-0.041	69.186	-0.001	-0.001	0.000	0.000	0.000
173	C	232	LYS	1	0.855	0.924	64.690	0.053	0.053	0.000	0.000	0.000
174	C	234	ILE	0	-0.003	-0.011	58.363	-0.001	-0.001	0.000	0.000	0.000
175	C	235	ALA	0	0.030	0.011	56.124	0.000	0.000	0.000	0.000	0.000
176	C	236	GLN	0	-0.039	-0.030	53.348	-0.001	-0.001	0.000	0.000	0.000
177	C	237	ASN	0	0.046	0.015	48.447	-0.001	-0.001	0.000	0.000	0.000
178	C	238	LEU	0	0.052	0.022	43.162	0.001	0.001	0.000	0.000	0.000
179	C	239	VAL	0	-0.041	0.003	47.506	0.000	0.000	0.000	0.000	0.000
180	C	240	GLY	0	0.005	0.007	49.493	0.001	0.001	0.000	0.000	0.000
181	C	241	THR	0	-0.011	-0.011	52.615	0.001	0.001	0.000	0.000	0.000
182	C	242	ARG	1	0.796	0.901	54.714	0.077	0.077	0.000	0.000	0.000
183	C	243	GLU	-1	-0.809	-0.898	58.715	-0.056	-0.056	0.000	0.000	0.000
184	C	244	SER	0	0.030	0.045	62.263	0.000	0.000	0.000	0.000	0.000
185	C	245	SER	0	-0.066	-0.054	65.062	0.001	0.001	0.000	0.000	0.000
186	C	246	TYR	0	-0.017	-0.033	68.566	0.000	0.000	0.000	0.000	0.000
187	C	247	ALA	0	-0.010	0.014	70.833	0.001	0.001	0.000	0.000	0.000
188	C	248	LYS	1	0.800	0.885	73.059	0.035	0.035	0.000	0.000	0.000
189	C	249	LEU	0	-0.013	-0.002	74.109	0.000	0.000	0.000	0.000	0.000
190	C	250	ILE	0	-0.060	-0.048	76.821	0.001	0.001	0.000	0.000	0.000
191	C	251	VAL	0	0.009	0.009	79.606	0.000	0.000	0.000	0.000	0.000
192	C	252	GLN	0	-0.043	-0.020	82.093	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:52:GLN)