FMO DATABASE

FMODB ID: YY352

Calculation Name: 2JA9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JA9

Chain ID: A

ChEMBL ID:

UniProt ID: Q08285

Base Structure: X-ray

Registration Date: 2023-06-20

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	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1781753.766162
FMO2-HF: Nuclear repulsion	1712204.608089
FMO2-HF: Total energy	-69549.158073
FMO2-MP2: Total energy	-69748.807788

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:62:LYS)

Summations of interaction energy for fragment #1(A:62:LYS)

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.
-38.537	-35.007	1.882	-1.544	-3.87	-0.004

Interaction energy analysis for fragmet #1(A:62:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.959 / q_NPA : 0.974

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	64	TYR	0	-0.050	-0.075	3.752	-3.043	-1.405	-0.004	-0.675	-0.959	0.002
4	A	65	ILE	0	-0.003	0.006	5.306	3.027	3.027	0.000	0.000	0.000	0.000
5	A	66	PRO	0	0.002	-0.003	7.815	-0.711	-0.711	0.000	0.000	0.000	0.000
6	A	67	SER	0	-0.022	0.011	10.409	0.844	0.844	0.000	0.000	0.000	0.000
7	A	68	VAL	0	0.058	0.006	12.245	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	69	ASN	0	-0.043	-0.036	15.138	0.061	0.061	0.000	0.000	0.000	0.000
9	A	70	ASP	-1	-0.842	-0.877	10.319	-26.327	-26.327	0.000	0.000	0.000	0.000
10	A	71	PHE	0	0.028	0.019	13.583	1.112	1.112	0.000	0.000	0.000	0.000
11	A	72	VAL	0	-0.044	-0.017	11.755	-2.130	-2.130	0.000	0.000	0.000	0.000
12	A	73	ILE	0	0.008	0.004	13.802	1.295	1.295	0.000	0.000	0.000	0.000
13	A	74	GLY	0	0.007	0.004	14.628	-1.288	-1.288	0.000	0.000	0.000	0.000
14	A	75	VAL	0	-0.022	0.006	16.873	0.493	0.493	0.000	0.000	0.000	0.000
15	A	76	ILE	0	0.003	0.008	19.679	-0.234	-0.234	0.000	0.000	0.000	0.000
16	A	77	ILE	0	-0.012	-0.021	19.661	0.214	0.214	0.000	0.000	0.000	0.000
17	A	78	GLY	0	0.001	-0.007	22.875	0.368	0.368	0.000	0.000	0.000	0.000
18	A	79	THR	0	-0.016	0.000	25.603	-0.232	-0.232	0.000	0.000	0.000	0.000
19	A	80	PHE	0	0.006	0.011	25.424	0.222	0.222	0.000	0.000	0.000	0.000
20	A	81	SER	0	0.011	0.006	29.828	0.073	0.073	0.000	0.000	0.000	0.000
21	A	82	ASP	-1	-0.958	-0.985	29.774	-9.532	-9.532	0.000	0.000	0.000	0.000
22	A	83	SER	0	0.039	0.019	25.484	-0.261	-0.261	0.000	0.000	0.000	0.000
23	A	84	TYR	0	-0.018	-0.006	23.951	0.320	0.320	0.000	0.000	0.000	0.000
24	A	85	LYS	1	0.934	0.984	20.413	12.784	12.784	0.000	0.000	0.000	0.000
25	A	86	VAL	0	0.021	0.009	17.510	0.110	0.110	0.000	0.000	0.000	0.000
26	A	87	SER	0	-0.023	0.000	15.785	-0.894	-0.894	0.000	0.000	0.000	0.000
27	A	88	LEU	0	0.065	0.026	11.928	-0.167	-0.167	0.000	0.000	0.000	0.000
28	A	89	GLN	0	-0.029	-0.034	8.429	-0.738	-0.738	0.000	0.000	0.000	0.000
29	A	90	ASN	0	0.053	0.042	11.878	1.542	1.542	0.000	0.000	0.000	0.000
30	A	91	PHE	0	-0.027	-0.023	11.306	-1.630	-1.630	0.000	0.000	0.000	0.000
31	A	92	SER	0	-0.023	0.001	10.035	-1.429	-1.429	0.000	0.000	0.000	0.000
32	A	93	SER	0	0.027	0.012	12.179	0.889	0.889	0.000	0.000	0.000	0.000
33	A	94	SER	0	-0.078	-0.024	14.136	-0.597	-0.597	0.000	0.000	0.000	0.000
34	A	95	VAL	0	-0.010	-0.003	14.740	-0.229	-0.229	0.000	0.000	0.000	0.000
35	A	96	SER	0	0.030	0.026	17.667	0.546	0.546	0.000	0.000	0.000	0.000
36	A	97	LEU	0	0.035	0.025	21.126	-0.257	-0.257	0.000	0.000	0.000	0.000
37	A	98	SER	0	0.088	0.046	23.007	0.579	0.579	0.000	0.000	0.000	0.000
38	A	99	TYR	0	-0.062	-0.065	26.459	-0.130	-0.130	0.000	0.000	0.000	0.000
39	A	100	MET	0	-0.058	-0.038	29.307	0.390	0.390	0.000	0.000	0.000	0.000
40	A	101	ALA	0	0.027	0.040	25.023	0.088	0.088	0.000	0.000	0.000	0.000
41	A	102	PHE	0	0.026	-0.003	25.890	-0.444	-0.444	0.000	0.000	0.000	0.000
42	A	103	PRO	0	0.046	0.021	28.551	0.260	0.260	0.000	0.000	0.000	0.000
43	A	104	ASN	0	-0.045	-0.017	31.355	0.124	0.124	0.000	0.000	0.000	0.000
44	A	105	ALA	0	0.018	0.051	31.601	0.305	0.305	0.000	0.000	0.000	0.000
45	A	106	SER	0	0.009	-0.015	33.594	0.189	0.189	0.000	0.000	0.000	0.000
46	A	107	LYS	1	0.968	0.962	35.214	8.404	8.404	0.000	0.000	0.000	0.000
47	A	108	LYS	1	0.930	0.977	37.388	7.056	7.056	0.000	0.000	0.000	0.000
48	A	109	ASN	0	-0.075	-0.037	35.440	0.038	0.038	0.000	0.000	0.000	0.000
49	A	110	ARG	1	0.992	1.003	31.098	9.048	9.048	0.000	0.000	0.000	0.000
50	A	111	PRO	0	0.018	0.022	29.360	0.120	0.120	0.000	0.000	0.000	0.000
51	A	112	THR	0	-0.019	-0.023	31.512	0.148	0.148	0.000	0.000	0.000	0.000
52	A	113	LEU	0	-0.016	0.009	25.183	0.021	0.021	0.000	0.000	0.000	0.000
53	A	114	GLN	0	-0.017	-0.022	28.193	0.438	0.438	0.000	0.000	0.000	0.000
54	A	115	VAL	0	-0.016	-0.021	25.356	-0.413	-0.413	0.000	0.000	0.000	0.000
55	A	116	GLY	0	-0.019	-0.011	24.043	0.263	0.263	0.000	0.000	0.000	0.000
56	A	117	ASP	-1	-0.810	-0.882	24.268	-11.331	-11.331	0.000	0.000	0.000	0.000
57	A	118	LEU	0	-0.032	-0.025	19.780	-0.629	-0.629	0.000	0.000	0.000	0.000
58	A	119	VAL	0	-0.003	-0.002	19.775	0.597	0.597	0.000	0.000	0.000	0.000
59	A	120	TYR	0	-0.015	-0.028	16.229	-0.960	-0.960	0.000	0.000	0.000	0.000
60	A	121	ALA	0	0.030	0.000	18.054	0.910	0.910	0.000	0.000	0.000	0.000
61	A	122	ARG	1	0.869	0.950	17.400	12.352	12.352	0.000	0.000	0.000	0.000
62	A	123	VAL	0	-0.019	-0.002	13.285	0.718	0.718	0.000	0.000	0.000	0.000
63	A	124	CYS	0	-0.065	-0.003	16.696	-0.183	-0.183	0.000	0.000	0.000	0.000
64	A	125	THR	0	0.002	-0.018	19.060	0.001	0.001	0.000	0.000	0.000	0.000
65	A	126	ALA	0	0.007	-0.016	14.143	-0.446	-0.446	0.000	0.000	0.000	0.000
66	A	127	GLU	-1	-0.932	-0.949	15.589	-14.239	-14.239	0.000	0.000	0.000	0.000
67	A	128	LYS	1	0.832	0.889	13.640	15.965	15.965	0.000	0.000	0.000	0.000
68	A	129	DGL	-1	-0.849	-0.917	13.233	-16.131	-16.131	0.000	0.000	0.000	0.000
69	A	130	LEU	0	-0.029	-0.003	16.927	0.810	0.810	0.000	0.000	0.000	0.000
70	A	131	GLU	-1	-0.946	-0.967	16.873	-14.252	-14.252	0.000	0.000	0.000	0.000
71	A	132	ALA	0	0.001	0.007	15.088	0.191	0.191	0.000	0.000	0.000	0.000
72	A	133	GLU	-1	-0.858	-0.922	17.164	-12.086	-12.086	0.000	0.000	0.000	0.000
73	A	134	ILE	0	-0.026	-0.033	16.668	-0.726	-0.726	0.000	0.000	0.000	0.000
74	A	135	GLU	-1	-0.879	-0.965	19.480	-11.478	-11.478	0.000	0.000	0.000	0.000
75	A	136	CYS	0	-0.048	-0.036	21.519	-0.652	-0.652	0.000	0.000	0.000	0.000
76	A	137	PHE	0	-0.001	-0.006	23.972	0.508	0.508	0.000	0.000	0.000	0.000
77	A	138	ASP	-1	-0.839	-0.906	24.597	-12.293	-12.293	0.000	0.000	0.000	0.000
78	A	139	SER	0	0.010	-0.016	24.503	0.343	0.343	0.000	0.000	0.000	0.000
79	A	140	THR	0	-0.037	-0.003	26.800	0.393	0.393	0.000	0.000	0.000	0.000
80	A	141	THR	0	-0.056	-0.046	28.826	0.423	0.423	0.000	0.000	0.000	0.000
81	A	142	GLY	0	0.025	0.024	29.666	0.374	0.374	0.000	0.000	0.000	0.000
82	A	143	ARG	1	0.916	0.948	30.044	9.681	9.681	0.000	0.000	0.000	0.000
83	A	144	ASP	-1	-0.817	-0.920	27.651	-11.115	-11.115	0.000	0.000	0.000	0.000
84	A	145	ALA	0	-0.042	-0.012	25.258	-0.443	-0.443	0.000	0.000	0.000	0.000
85	A	146	GLY	0	0.015	0.013	24.146	-0.514	-0.514	0.000	0.000	0.000	0.000
86	A	147	PHE	0	-0.086	-0.025	19.308	-0.515	-0.515	0.000	0.000	0.000	0.000
87	A	148	GLY	0	0.027	0.003	22.936	0.636	0.636	0.000	0.000	0.000	0.000
88	A	149	ILE	0	-0.015	-0.003	23.319	-0.696	-0.696	0.000	0.000	0.000	0.000
89	A	150	LEU	0	-0.041	-0.013	19.870	-0.122	-0.122	0.000	0.000	0.000	0.000
90	A	151	GLU	-1	-0.909	-0.960	24.152	-10.552	-10.552	0.000	0.000	0.000	0.000
91	A	152	ASP	-1	-0.881	-0.956	26.807	-10.555	-10.555	0.000	0.000	0.000	0.000
92	A	153	GLY	0	-0.008	-0.009	23.636	0.084	0.084	0.000	0.000	0.000	0.000
93	A	154	MET	0	-0.092	-0.045	21.098	0.164	0.164	0.000	0.000	0.000	0.000
94	A	155	ILE	0	0.032	0.010	15.554	-0.467	-0.467	0.000	0.000	0.000	0.000
95	A	156	ILE	0	-0.060	-0.019	13.359	0.353	0.353	0.000	0.000	0.000	0.000
96	A	157	ASP	-1	-0.844	-0.900	11.128	-22.701	-22.701	0.000	0.000	0.000	0.000
97	A	158	VAL	0	-0.035	-0.026	8.519	-0.162	-0.162	0.000	0.000	0.000	0.000
98	A	159	ASN	0	-0.005	-0.008	3.985	-8.495	-8.320	-0.001	-0.021	-0.154	0.000
99	A	160	LEU	0	0.045	-0.003	2.133	-1.831	-0.988	1.858	-0.588	-2.114	-0.004
100	A	161	ASN	0	-0.041	-0.017	2.933	4.009	4.778	0.030	-0.243	-0.557	-0.002
101	A	162	PHE	0	0.037	0.019	4.494	6.722	6.827	-0.001	-0.017	-0.086	0.000
102	A	163	ALA	0	0.053	0.032	7.757	3.512	3.512	0.000	0.000	0.000	0.000
103	A	164	ARG	1	0.973	0.986	6.478	36.620	36.620	0.000	0.000	0.000	0.000
104	A	165	GLN	0	-0.011	-0.005	8.188	5.337	5.337	0.000	0.000	0.000	0.000
105	A	166	LEU	0	-0.013	-0.006	10.327	2.393	2.393	0.000	0.000	0.000	0.000
106	A	167	LEU	0	-0.023	-0.003	12.277	1.531	1.531	0.000	0.000	0.000	0.000
107	A	168	PHE	0	0.006	-0.005	10.962	0.968	0.968	0.000	0.000	0.000	0.000
108	A	169	ASN	0	-0.038	-0.017	12.844	2.372	2.372	0.000	0.000	0.000	0.000
109	A	170	ASN	0	0.041	0.009	14.763	-0.131	-0.131	0.000	0.000	0.000	0.000
110	A	171	ASP	-1	-0.876	-0.930	17.296	-15.143	-15.143	0.000	0.000	0.000	0.000
111	A	172	PHE	0	-0.045	-0.014	11.635	-0.126	-0.126	0.000	0.000	0.000	0.000
112	A	173	PRO	0	0.014	0.001	15.832	0.691	0.691	0.000	0.000	0.000	0.000
113	A	174	LEU	0	-0.004	0.002	14.757	0.856	0.856	0.000	0.000	0.000	0.000
114	A	175	LEU	0	0.063	0.030	17.763	0.808	0.808	0.000	0.000	0.000	0.000
115	A	176	LYS	1	0.886	0.941	18.759	16.704	16.704	0.000	0.000	0.000	0.000
116	A	177	VAL	0	-0.043	-0.021	20.701	0.699	0.699	0.000	0.000	0.000	0.000
117	A	178	LEU	0	0.008	-0.012	19.465	0.513	0.513	0.000	0.000	0.000	0.000
118	A	179	ALA	0	-0.008	0.008	23.199	0.553	0.553	0.000	0.000	0.000	0.000
119	A	180	ALA	0	-0.036	-0.016	25.725	0.504	0.504	0.000	0.000	0.000	0.000
120	A	181	HIS	0	-0.063	-0.018	25.490	0.670	0.670	0.000	0.000	0.000	0.000
121	A	182	THR	0	0.005	0.008	26.306	0.603	0.603	0.000	0.000	0.000	0.000
122	A	183	LYS	1	0.987	0.999	27.341	9.363	9.363	0.000	0.000	0.000	0.000
123	A	184	PHE	0	-0.033	-0.024	21.759	-0.083	-0.083	0.000	0.000	0.000	0.000
124	A	185	GLU	-1	-0.913	-0.938	24.543	-11.572	-11.572	0.000	0.000	0.000	0.000
125	A	186	VAL	0	-0.032	-0.038	18.086	-0.380	-0.380	0.000	0.000	0.000	0.000
126	A	187	ALA	0	0.035	0.037	18.758	0.283	0.283	0.000	0.000	0.000	0.000
127	A	188	ILE	0	-0.009	-0.011	12.867	-0.733	-0.733	0.000	0.000	0.000	0.000
128	A	189	GLY	0	0.048	0.046	13.140	0.528	0.528	0.000	0.000	0.000	0.000
129	A	190	LEU	0	0.000	-0.022	8.840	-2.609	-2.609	0.000	0.000	0.000	0.000
130	A	191	ASN	0	-0.078	-0.057	7.706	-4.337	-4.337	0.000	0.000	0.000	0.000
131	A	192	GLY	0	-0.031	-0.007	7.854	-1.458	-1.458	0.000	0.000	0.000	0.000
132	A	193	LYS	1	0.865	0.927	8.530	22.012	22.012	0.000	0.000	0.000	0.000
133	A	194	ILE	0	-0.022	-0.003	12.013	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	195	TRP	0	0.032	0.023	14.643	0.218	0.218	0.000	0.000	0.000	0.000
135	A	196	VAL	0	-0.012	-0.011	18.327	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	197	LYS	1	0.963	0.989	21.050	11.564	11.564	0.000	0.000	0.000	0.000
137	A	198	CYS	0	-0.084	-0.035	24.825	-0.170	-0.170	0.000	0.000	0.000	0.000
138	A	199	GLU	-1	-0.920	-0.952	27.788	-9.114	-9.114	0.000	0.000	0.000	0.000
139	A	200	GLU	-1	-0.857	-0.911	31.333	-9.017	-9.017	0.000	0.000	0.000	0.000
140	A	201	LEU	0	0.018	-0.009	28.128	-0.455	-0.455	0.000	0.000	0.000	0.000
141	A	202	SER	0	0.041	0.007	28.289	-0.352	-0.352	0.000	0.000	0.000	0.000
142	A	203	ASN	0	0.039	0.000	28.121	-0.204	-0.204	0.000	0.000	0.000	0.000
143	A	204	THR	0	0.047	0.025	24.217	-0.614	-0.614	0.000	0.000	0.000	0.000
144	A	205	LEU	0	0.016	-0.005	23.613	-0.741	-0.741	0.000	0.000	0.000	0.000
145	A	206	ALA	0	0.015	0.028	23.526	-0.584	-0.584	0.000	0.000	0.000	0.000
146	A	207	CYS	0	-0.014	0.019	21.543	-0.638	-0.638	0.000	0.000	0.000	0.000
147	A	208	TYR	0	0.010	0.005	18.616	-1.103	-1.103	0.000	0.000	0.000	0.000
148	A	209	ARG	1	0.895	0.940	18.618	11.474	11.474	0.000	0.000	0.000	0.000
149	A	210	THR	0	-0.021	-0.031	19.018	-0.562	-0.562	0.000	0.000	0.000	0.000
150	A	211	ILE	0	-0.002	-0.002	14.634	-0.950	-0.950	0.000	0.000	0.000	0.000
151	A	212	MET	0	0.006	0.005	14.580	-1.594	-1.594	0.000	0.000	0.000	0.000
152	A	213	GLU	-1	-0.735	-0.863	14.284	-16.546	-16.546	0.000	0.000	0.000	0.000
153	A	214	CYS	0	-0.063	-0.037	14.711	-0.324	-0.324	0.000	0.000	0.000	0.000
154	A	215	CYS	0	-0.054	-0.019	9.331	-2.376	-2.376	0.000	0.000	0.000	0.000
155	A	216	GLN	0	-0.052	-0.020	9.941	-2.832	-2.832	0.000	0.000	0.000	0.000
156	A	217	LYS	1	0.871	0.931	11.600	16.391	16.391	0.000	0.000	0.000	0.000
157	A	218	ASN	0	-0.029	-0.004	8.016	-3.126	-3.126	0.000	0.000	0.000	0.000
158	A	219	ASP	-1	-0.802	-0.884	11.154	-21.079	-21.079	0.000	0.000	0.000	0.000
159	A	220	THR	0	-0.038	-0.039	13.478	1.278	1.278	0.000	0.000	0.000	0.000
160	A	221	ALA	0	-0.007	-0.004	15.800	0.866	0.866	0.000	0.000	0.000	0.000
161	A	222	ALA	0	0.018	0.010	17.647	0.940	0.940	0.000	0.000	0.000	0.000
162	A	223	PHE	0	0.006	-0.005	12.955	0.484	0.484	0.000	0.000	0.000	0.000
163	A	224	LYS	1	0.982	0.989	18.910	12.207	12.207	0.000	0.000	0.000	0.000
164	A	225	ASP	-1	-0.887	-0.947	22.505	-12.042	-12.042	0.000	0.000	0.000	0.000
165	A	226	ILE	0	-0.088	-0.038	17.425	0.465	0.465	0.000	0.000	0.000	0.000
166	A	227	ALA	0	0.025	0.011	21.653	0.331	0.331	0.000	0.000	0.000	0.000
167	A	228	LYS	1	0.969	0.989	23.212	11.212	11.212	0.000	0.000	0.000	0.000
168	A	229	ARG	1	0.809	0.902	21.501	14.054	14.054	0.000	0.000	0.000	0.000
169	A	230	GLN	0	-0.019	-0.012	21.394	0.892	0.892	0.000	0.000	0.000	0.000
170	A	231	PHE	0	0.041	0.006	23.748	0.150	0.150	0.000	0.000	0.000	0.000
171	A	232	LYS	1	0.856	0.944	27.992	10.276	10.276	0.000	0.000	0.000	0.000
172	A	233	GLU	-1	-0.919	-0.963	30.091	-10.338	-10.338	0.000	0.000	0.000	0.000
173	A	234	ILE	0	0.002	0.000	29.118	0.125	0.125	0.000	0.000	0.000	0.000
174	A	235	LEU	0	-0.041	-0.008	32.877	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	236	THR	0	-0.022	-0.016	30.996	0.110	0.110	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:LYS)