FMO DATABASE

FMODB ID: VRM31

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1781479.269544
FMO2-HF: Nuclear repulsion	1711929.496891
FMO2-HF: Total energy	-69549.772652
FMO2-MP2: Total energy	-69749.42645

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.
-36.985	-33.782	0.835	-1.115	-2.923	-0.002

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 : 0.953 / 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	64	TYR	0	-0.035	-0.061	3.749	-3.214	-1.644	-0.005	-0.642	-0.923	0.001
4	A	65	ILE	0	-0.001	0.007	5.355	2.924	2.924	0.000	0.000	0.000	0.000
5	A	66	PRO	0	-0.007	-0.008	7.819	-0.683	-0.683	0.000	0.000	0.000	0.000
6	A	67	SER	0	-0.032	-0.007	10.447	0.653	0.653	0.000	0.000	0.000	0.000
7	A	68	VAL	0	0.050	0.002	12.223	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	69	ASN	0	-0.037	-0.031	15.282	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	70	ASP	-1	-0.764	-0.828	10.732	-26.609	-26.609	0.000	0.000	0.000	0.000
10	A	71	PHE	0	0.027	0.018	13.893	1.084	1.084	0.000	0.000	0.000	0.000
11	A	72	VAL	0	-0.031	-0.016	11.853	-2.050	-2.050	0.000	0.000	0.000	0.000
12	A	73	ILE	0	-0.005	-0.001	13.975	1.254	1.254	0.000	0.000	0.000	0.000
13	A	74	GLY	0	0.005	0.000	14.823	-1.194	-1.194	0.000	0.000	0.000	0.000
14	A	75	VAL	0	-0.027	0.001	17.085	0.500	0.500	0.000	0.000	0.000	0.000
15	A	76	ILE	0	-0.001	0.004	19.896	-0.231	-0.231	0.000	0.000	0.000	0.000
16	A	77	ILE	0	-0.003	-0.014	19.516	0.215	0.215	0.000	0.000	0.000	0.000
17	A	78	GLY	0	0.008	-0.001	23.118	0.363	0.363	0.000	0.000	0.000	0.000
18	A	79	THR	0	-0.019	-0.004	25.854	-0.229	-0.229	0.000	0.000	0.000	0.000
19	A	80	PHE	0	0.018	0.017	25.512	0.219	0.219	0.000	0.000	0.000	0.000
20	A	81	SER	0	0.010	0.012	29.902	0.074	0.074	0.000	0.000	0.000	0.000
21	A	82	ASP	-1	-0.927	-0.969	29.584	-9.535	-9.535	0.000	0.000	0.000	0.000
22	A	83	SER	0	0.023	0.005	25.761	-0.238	-0.238	0.000	0.000	0.000	0.000
23	A	84	TYR	0	-0.052	-0.029	24.351	0.324	0.324	0.000	0.000	0.000	0.000
24	A	85	LYS	1	0.824	0.921	20.809	12.561	12.561	0.000	0.000	0.000	0.000
25	A	86	VAL	0	0.023	0.011	18.045	0.122	0.122	0.000	0.000	0.000	0.000
26	A	87	SER	0	-0.012	0.011	15.794	-0.783	-0.783	0.000	0.000	0.000	0.000
27	A	88	LEU	0	0.072	0.027	12.134	-0.145	-0.145	0.000	0.000	0.000	0.000
28	A	89	GLN	0	-0.025	-0.036	8.733	0.106	0.106	0.000	0.000	0.000	0.000
29	A	90	ASN	0	0.048	0.044	12.108	1.378	1.378	0.000	0.000	0.000	0.000
30	A	91	PHE	0	-0.019	-0.022	11.398	-1.617	-1.617	0.000	0.000	0.000	0.000
31	A	92	SER	0	-0.028	-0.001	9.904	-1.449	-1.449	0.000	0.000	0.000	0.000
32	A	93	SER	0	0.029	0.013	12.148	0.778	0.778	0.000	0.000	0.000	0.000
33	A	94	SER	0	-0.092	-0.044	14.115	-0.671	-0.671	0.000	0.000	0.000	0.000
34	A	95	VAL	0	-0.002	-0.005	14.972	-0.229	-0.229	0.000	0.000	0.000	0.000
35	A	96	SER	0	0.004	0.009	17.811	0.606	0.606	0.000	0.000	0.000	0.000
36	A	97	LEU	0	0.045	0.029	21.366	-0.252	-0.252	0.000	0.000	0.000	0.000
37	A	98	SER	0	0.066	0.038	23.245	0.587	0.587	0.000	0.000	0.000	0.000
38	A	99	TYR	0	-0.047	-0.060	26.695	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	100	MET	0	-0.047	-0.036	29.569	0.398	0.398	0.000	0.000	0.000	0.000
40	A	101	ALA	0	0.024	0.036	25.228	0.078	0.078	0.000	0.000	0.000	0.000
41	A	102	PHE	0	0.030	0.002	26.068	-0.435	-0.435	0.000	0.000	0.000	0.000
42	A	103	PRO	0	0.050	0.024	28.733	0.246	0.246	0.000	0.000	0.000	0.000
43	A	104	ASN	0	-0.041	-0.017	31.533	0.134	0.134	0.000	0.000	0.000	0.000
44	A	105	ALA	0	0.010	0.051	31.812	0.298	0.298	0.000	0.000	0.000	0.000
45	A	106	SER	0	0.003	-0.011	33.799	0.186	0.186	0.000	0.000	0.000	0.000
46	A	107	LYS	1	0.959	0.958	35.377	8.379	8.379	0.000	0.000	0.000	0.000
47	A	108	LYS	1	0.929	0.975	37.617	7.005	7.005	0.000	0.000	0.000	0.000
48	A	109	ASN	0	-0.063	-0.033	35.264	0.084	0.084	0.000	0.000	0.000	0.000
49	A	110	ARG	1	0.930	0.966	31.617	9.007	9.007	0.000	0.000	0.000	0.000
50	A	111	PRO	0	0.031	0.025	29.551	0.106	0.106	0.000	0.000	0.000	0.000
51	A	112	THR	0	-0.002	-0.005	31.689	0.162	0.162	0.000	0.000	0.000	0.000
52	A	113	LEU	0	0.002	0.022	25.389	0.022	0.022	0.000	0.000	0.000	0.000
53	A	114	GLN	0	-0.026	-0.018	28.389	0.516	0.516	0.000	0.000	0.000	0.000
54	A	115	VAL	0	-0.010	-0.021	25.572	-0.398	-0.398	0.000	0.000	0.000	0.000
55	A	116	GLY	0	-0.010	-0.008	24.252	0.268	0.268	0.000	0.000	0.000	0.000
56	A	117	ASP	-1	-0.797	-0.881	24.465	-11.148	-11.148	0.000	0.000	0.000	0.000
57	A	118	LEU	0	-0.033	-0.021	20.092	-0.591	-0.591	0.000	0.000	0.000	0.000
58	A	119	VAL	0	-0.003	-0.006	19.968	0.573	0.573	0.000	0.000	0.000	0.000
59	A	120	TYR	0	-0.013	-0.021	16.412	-0.879	-0.879	0.000	0.000	0.000	0.000
60	A	121	ALA	0	0.028	-0.001	18.227	0.885	0.885	0.000	0.000	0.000	0.000
61	A	122	ARG	1	0.821	0.906	17.566	12.326	12.326	0.000	0.000	0.000	0.000
62	A	123	VAL	0	-0.018	-0.007	13.466	0.710	0.710	0.000	0.000	0.000	0.000
63	A	124	CYS	0	-0.058	-0.003	16.886	-0.187	-0.187	0.000	0.000	0.000	0.000
64	A	125	THR	0	0.001	-0.033	19.167	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	126	ALA	0	0.003	-0.019	14.090	-0.431	-0.431	0.000	0.000	0.000	0.000
66	A	127	GLU	-1	-0.920	-0.943	15.521	-14.532	-14.532	0.000	0.000	0.000	0.000
67	A	128	LYS	1	0.830	0.890	13.619	16.132	16.132	0.000	0.000	0.000	0.000
68	A	129	DGL	-1	-0.850	-0.918	13.264	-16.243	-16.243	0.000	0.000	0.000	0.000
69	A	130	LEU	0	-0.022	0.002	16.969	0.838	0.838	0.000	0.000	0.000	0.000
70	A	131	GLU	-1	-0.839	-0.890	16.859	-14.217	-14.217	0.000	0.000	0.000	0.000
71	A	132	ALA	0	0.013	0.011	15.087	0.210	0.210	0.000	0.000	0.000	0.000
72	A	133	GLU	-1	-0.868	-0.913	17.159	-12.043	-12.043	0.000	0.000	0.000	0.000
73	A	134	ILE	0	-0.025	-0.031	16.831	-0.697	-0.697	0.000	0.000	0.000	0.000
74	A	135	GLU	-1	-0.844	-0.931	19.696	-11.561	-11.561	0.000	0.000	0.000	0.000
75	A	136	CYS	0	-0.048	-0.036	21.705	-0.648	-0.648	0.000	0.000	0.000	0.000
76	A	137	PHE	0	0.001	-0.003	24.156	0.499	0.499	0.000	0.000	0.000	0.000
77	A	138	ASP	-1	-0.763	-0.846	24.753	-12.080	-12.080	0.000	0.000	0.000	0.000
78	A	139	SER	0	0.000	-0.004	25.040	0.254	0.254	0.000	0.000	0.000	0.000
79	A	140	THR	0	-0.059	-0.017	27.062	0.368	0.368	0.000	0.000	0.000	0.000
80	A	141	THR	0	-0.078	-0.089	29.311	0.428	0.428	0.000	0.000	0.000	0.000
81	A	142	GLY	0	0.010	0.019	30.024	0.372	0.372	0.000	0.000	0.000	0.000
82	A	143	ARG	1	0.905	0.948	30.402	9.718	9.718	0.000	0.000	0.000	0.000
83	A	144	ASP	-1	-0.819	-0.926	27.860	-10.903	-10.903	0.000	0.000	0.000	0.000
84	A	145	ALA	0	-0.034	-0.014	25.747	-0.466	-0.466	0.000	0.000	0.000	0.000
85	A	146	GLY	0	0.014	0.015	24.481	-0.497	-0.497	0.000	0.000	0.000	0.000
86	A	147	PHE	0	-0.076	-0.022	19.486	-0.471	-0.471	0.000	0.000	0.000	0.000
87	A	148	GLY	0	0.022	0.003	23.111	0.625	0.625	0.000	0.000	0.000	0.000
88	A	149	ILE	0	-0.027	-0.006	23.492	-0.680	-0.680	0.000	0.000	0.000	0.000
89	A	150	LEU	0	-0.039	-0.012	19.974	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	151	GLU	-1	-0.900	-0.959	24.348	-10.439	-10.439	0.000	0.000	0.000	0.000
91	A	152	ASP	-1	-0.865	-0.946	27.181	-10.419	-10.419	0.000	0.000	0.000	0.000
92	A	153	GLY	0	-0.012	-0.009	24.061	0.079	0.079	0.000	0.000	0.000	0.000
93	A	154	MET	0	-0.096	-0.045	21.612	0.141	0.141	0.000	0.000	0.000	0.000
94	A	155	ILE	0	0.036	0.011	16.009	-0.434	-0.434	0.000	0.000	0.000	0.000
95	A	156	ILE	0	-0.068	-0.025	13.985	0.308	0.308	0.000	0.000	0.000	0.000
96	A	157	ASP	-1	-0.798	-0.882	11.734	-23.636	-23.636	0.000	0.000	0.000	0.000
97	A	158	VAL	0	-0.035	-0.022	9.023	-0.115	-0.115	0.000	0.000	0.000	0.000
98	A	159	ASN	0	0.014	0.001	4.493	-8.383	-8.281	-0.001	-0.005	-0.095	0.000
99	A	160	LEU	0	0.048	0.002	2.284	-1.009	-0.072	0.827	-0.337	-1.428	-0.002
100	A	161	ASN	0	-0.038	-0.018	3.110	3.820	4.341	0.015	-0.126	-0.410	-0.001
101	A	162	PHE	0	0.037	0.022	4.878	6.223	6.296	-0.001	-0.005	-0.067	0.000
102	A	163	ALA	0	0.040	0.026	8.003	3.237	3.237	0.000	0.000	0.000	0.000
103	A	164	ARG	1	0.904	0.944	6.934	35.119	35.119	0.000	0.000	0.000	0.000
104	A	165	GLN	0	-0.004	-0.005	8.401	5.126	5.126	0.000	0.000	0.000	0.000
105	A	166	LEU	0	-0.017	-0.007	10.569	2.326	2.326	0.000	0.000	0.000	0.000
106	A	167	LEU	0	-0.014	0.000	12.593	1.449	1.449	0.000	0.000	0.000	0.000
107	A	168	PHE	0	-0.001	-0.006	11.548	1.033	1.033	0.000	0.000	0.000	0.000
108	A	169	ASN	0	-0.038	-0.014	13.041	2.298	2.298	0.000	0.000	0.000	0.000
109	A	170	ASN	0	0.037	0.010	14.880	0.228	0.228	0.000	0.000	0.000	0.000
110	A	171	ASP	-1	-0.874	-0.926	17.411	-15.073	-15.073	0.000	0.000	0.000	0.000
111	A	172	PHE	0	-0.030	-0.010	11.723	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	173	PRO	0	0.007	-0.003	16.076	0.655	0.655	0.000	0.000	0.000	0.000
113	A	174	LEU	0	-0.007	0.006	14.899	0.852	0.852	0.000	0.000	0.000	0.000
114	A	175	LEU	0	0.065	0.029	18.110	0.794	0.794	0.000	0.000	0.000	0.000
115	A	176	LYS	1	0.885	0.932	19.006	16.527	16.527	0.000	0.000	0.000	0.000
116	A	177	VAL	0	-0.038	-0.016	20.965	0.688	0.688	0.000	0.000	0.000	0.000
117	A	178	LEU	0	0.017	-0.001	19.810	0.522	0.522	0.000	0.000	0.000	0.000
118	A	179	ALA	0	-0.003	0.008	23.572	0.534	0.534	0.000	0.000	0.000	0.000
119	A	180	ALA	0	-0.048	-0.018	26.182	0.490	0.490	0.000	0.000	0.000	0.000
120	A	181	HIS	0	-0.076	-0.032	25.801	0.615	0.615	0.000	0.000	0.000	0.000
121	A	182	THR	0	0.018	0.016	26.682	0.586	0.586	0.000	0.000	0.000	0.000
122	A	183	LYS	1	0.986	1.002	27.812	9.170	9.170	0.000	0.000	0.000	0.000
123	A	184	PHE	0	-0.018	-0.019	22.081	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	185	GLU	-1	-0.860	-0.923	24.854	-11.426	-11.426	0.000	0.000	0.000	0.000
125	A	186	VAL	0	-0.032	-0.040	18.336	-0.347	-0.347	0.000	0.000	0.000	0.000
126	A	187	ALA	0	0.026	0.034	19.051	0.262	0.262	0.000	0.000	0.000	0.000
127	A	188	ILE	0	-0.014	-0.012	13.148	-0.689	-0.689	0.000	0.000	0.000	0.000
128	A	189	GLY	0	0.055	0.047	13.304	0.451	0.451	0.000	0.000	0.000	0.000
129	A	190	LEU	0	-0.014	-0.027	9.424	-2.428	-2.428	0.000	0.000	0.000	0.000
130	A	191	ASN	0	-0.061	-0.039	7.829	-3.894	-3.894	0.000	0.000	0.000	0.000
131	A	192	GLY	0	-0.028	-0.015	8.301	-1.366	-1.366	0.000	0.000	0.000	0.000
132	A	193	LYS	1	0.808	0.904	8.948	22.646	22.646	0.000	0.000	0.000	0.000
133	A	194	ILE	0	-0.018	-0.004	12.201	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	195	TRP	0	0.013	0.019	15.034	0.206	0.206	0.000	0.000	0.000	0.000
135	A	196	VAL	0	-0.010	-0.013	18.726	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	197	LYS	1	0.916	0.974	21.437	11.469	11.469	0.000	0.000	0.000	0.000
137	A	198	CYS	0	-0.086	-0.042	25.216	-0.180	-0.180	0.000	0.000	0.000	0.000
138	A	199	GLU	-1	-0.922	-0.953	28.167	-9.047	-9.047	0.000	0.000	0.000	0.000
139	A	200	GLU	-1	-0.858	-0.915	31.655	-8.907	-8.907	0.000	0.000	0.000	0.000
140	A	201	LEU	0	0.018	-0.006	28.491	-0.449	-0.449	0.000	0.000	0.000	0.000
141	A	202	SER	0	0.045	0.014	28.732	-0.352	-0.352	0.000	0.000	0.000	0.000
142	A	203	ASN	0	0.043	-0.001	28.540	-0.230	-0.230	0.000	0.000	0.000	0.000
143	A	204	THR	0	0.050	0.035	24.672	-0.593	-0.593	0.000	0.000	0.000	0.000
144	A	205	LEU	0	0.019	0.000	24.040	-0.714	-0.714	0.000	0.000	0.000	0.000
145	A	206	ALA	0	0.014	0.029	23.962	-0.567	-0.567	0.000	0.000	0.000	0.000
146	A	207	CYS	0	-0.018	0.009	21.930	-0.605	-0.605	0.000	0.000	0.000	0.000
147	A	208	TYR	0	0.010	0.002	19.366	-0.829	-0.829	0.000	0.000	0.000	0.000
148	A	209	ARG	1	0.830	0.898	19.051	11.047	11.047	0.000	0.000	0.000	0.000
149	A	210	THR	0	-0.026	-0.030	19.501	-0.579	-0.579	0.000	0.000	0.000	0.000
150	A	211	ILE	0	0.001	0.001	15.057	-0.939	-0.939	0.000	0.000	0.000	0.000
151	A	212	MET	0	0.003	0.005	15.008	-1.491	-1.491	0.000	0.000	0.000	0.000
152	A	213	GLU	-1	-0.727	-0.821	14.782	-16.099	-16.099	0.000	0.000	0.000	0.000
153	A	214	CYS	0	-0.060	-0.034	15.106	-0.321	-0.321	0.000	0.000	0.000	0.000
154	A	215	CYS	0	-0.055	-0.023	9.659	-2.209	-2.209	0.000	0.000	0.000	0.000
155	A	216	GLN	0	-0.047	-0.021	10.361	-2.805	-2.805	0.000	0.000	0.000	0.000
156	A	217	LYS	1	0.881	0.929	11.991	16.082	16.082	0.000	0.000	0.000	0.000
157	A	218	ASN	0	-0.040	-0.012	8.327	-2.664	-2.664	0.000	0.000	0.000	0.000
158	A	219	ASP	-1	-0.815	-0.892	11.396	-20.366	-20.366	0.000	0.000	0.000	0.000
159	A	220	THR	0	-0.034	-0.032	13.556	1.193	1.193	0.000	0.000	0.000	0.000
160	A	221	ALA	0	-0.008	-0.003	15.926	0.885	0.885	0.000	0.000	0.000	0.000
161	A	222	ALA	0	0.004	0.002	17.863	0.967	0.967	0.000	0.000	0.000	0.000
162	A	223	PHE	0	0.009	-0.001	13.087	0.578	0.578	0.000	0.000	0.000	0.000
163	A	224	LYS	1	0.991	0.994	19.171	12.133	12.133	0.000	0.000	0.000	0.000
164	A	225	ASP	-1	-0.789	-0.900	22.722	-11.404	-11.404	0.000	0.000	0.000	0.000
165	A	226	ILE	0	-0.049	-0.014	17.805	0.459	0.459	0.000	0.000	0.000	0.000
166	A	227	ALA	0	0.020	0.010	22.006	0.325	0.325	0.000	0.000	0.000	0.000
167	A	228	LYS	1	0.833	0.915	23.571	11.694	11.694	0.000	0.000	0.000	0.000
168	A	229	ARG	1	0.780	0.858	21.781	13.885	13.885	0.000	0.000	0.000	0.000
169	A	230	GLN	0	-0.021	-0.017	21.923	0.794	0.794	0.000	0.000	0.000	0.000
170	A	231	PHE	0	0.064	0.022	24.214	0.161	0.161	0.000	0.000	0.000	0.000
171	A	232	LYS	1	0.859	0.943	28.405	10.179	10.179	0.000	0.000	0.000	0.000
172	A	233	GLU	-1	-0.874	-0.927	30.368	-10.283	-10.283	0.000	0.000	0.000	0.000
173	A	234	ILE	0	-0.007	-0.005	29.370	0.131	0.131	0.000	0.000	0.000	0.000
174	A	235	LEU	0	-0.035	-0.005	33.300	-0.037	-0.037	0.000	0.000	0.000	0.000
175	A	236	THR	0	-0.025	-0.021	31.514	0.134	0.134	0.000	0.000	0.000	0.000

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