FMO DATABASE

FMODB ID: NNNVQ

Calculation Name: 3OBF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OBF

Chain ID: A

ChEMBL ID:

UniProt ID: A1RB88

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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1802666.939801
FMO2-HF: Nuclear repulsion	1734874.477974
FMO2-HF: Total energy	-67792.461827
FMO2-MP2: Total energy	-67989.211457

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:126:SER)

Summations of interaction energy for fragment #1(A:126:SER)

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.
-8.778	-5.564	0.098	-1.43	-1.879	0.004

Interaction energy analysis for fragmet #1(A:126:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.001

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	128	ALA	0	0.009	0.005	3.828	-0.330	1.370	-0.006	-0.792	-0.902	0.002
4	A	129	GLU	-1	-0.901	-0.953	5.397	0.029	0.193	-0.001	-0.010	-0.152	0.000
5	A	130	GLU	-1	-0.783	-0.899	6.688	-0.910	-0.910	0.000	0.000	0.000	0.000
6	A	131	ARG	1	0.885	0.936	2.699	-4.701	-3.436	0.106	-0.622	-0.748	0.002
7	A	132	ARG	1	0.933	0.979	8.602	-1.348	-1.348	0.000	0.000	0.000	0.000
8	A	133	VAL	0	-0.032	-0.012	10.738	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	134	ALA	0	0.047	0.021	11.902	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	135	TYR	0	0.054	0.047	12.346	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	136	PRO	0	-0.083	-0.056	14.056	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	137	VAL	0	-0.011	0.003	16.919	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	138	LEU	0	0.000	0.002	13.155	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	139	ARG	1	0.954	0.977	17.703	-0.236	-0.236	0.000	0.000	0.000	0.000
15	A	140	GLU	-1	-0.837	-0.910	19.624	0.054	0.054	0.000	0.000	0.000	0.000
16	A	141	LEU	0	0.039	0.010	19.584	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	142	THR	0	-0.005	0.003	20.673	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	143	GLU	-1	-0.944	-0.955	22.661	0.071	0.071	0.000	0.000	0.000	0.000
19	A	144	ARG	1	0.806	0.901	25.422	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	145	THR	0	0.004	0.001	24.061	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	146	GLY	0	-0.058	-0.015	26.105	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	147	GLU	-1	-0.768	-0.856	23.560	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	148	THR	0	0.024	0.016	17.826	0.030	0.030	0.000	0.000	0.000	0.000
24	A	149	SER	0	0.000	0.009	17.986	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	150	ALA	0	-0.005	-0.022	13.369	0.029	0.029	0.000	0.000	0.000	0.000
26	A	151	LEU	0	0.001	0.008	8.659	0.021	0.021	0.000	0.000	0.000	0.000
27	A	152	MET	0	-0.051	-0.013	10.046	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	153	VAL	0	0.031	0.001	4.915	0.050	0.050	0.000	0.000	0.000	0.000
29	A	154	TRP	0	0.026	0.011	8.166	0.016	0.016	0.000	0.000	0.000	0.000
30	A	155	ASN	0	-0.053	-0.053	8.326	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	156	GLY	0	0.025	0.020	9.520	0.124	0.124	0.000	0.000	0.000	0.000
32	A	157	ASN	0	-0.031	-0.024	13.099	0.106	0.106	0.000	0.000	0.000	0.000
33	A	158	GLU	-1	-0.792	-0.866	11.696	-1.094	-1.094	0.000	0.000	0.000	0.000
34	A	159	SER	0	-0.017	-0.006	11.533	-0.232	-0.232	0.000	0.000	0.000	0.000
35	A	160	MET	0	-0.009	-0.013	6.402	-0.155	-0.155	0.000	0.000	0.000	0.000
36	A	161	CYS	0	-0.047	-0.016	8.733	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	162	VAL	0	-0.038	-0.018	4.608	-0.158	-0.073	-0.001	-0.006	-0.077	0.000
38	A	163	GLU	-1	-0.880	-0.971	7.199	0.974	0.974	0.000	0.000	0.000	0.000
39	A	164	GLN	0	-0.038	-0.026	10.213	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	165	ILE	0	-0.042	0.000	13.855	0.086	0.086	0.000	0.000	0.000	0.000
41	A	166	PRO	0	0.043	0.026	17.423	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	167	SER	0	0.034	0.002	19.890	0.024	0.024	0.000	0.000	0.000	0.000
43	A	168	ARG	1	0.930	0.969	23.305	0.026	0.026	0.000	0.000	0.000	0.000
44	A	169	HIS	0	-0.054	-0.043	26.176	0.011	0.011	0.000	0.000	0.000	0.000
45	A	170	GLN	0	0.036	0.034	20.986	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	171	VAL	0	0.027	0.018	25.487	0.009	0.009	0.000	0.000	0.000	0.000
47	A	172	LYS	1	0.839	0.893	23.975	0.151	0.151	0.000	0.000	0.000	0.000
48	A	173	HIS	0	-0.023	-0.010	19.577	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	174	LEU	0	0.029	0.024	19.594	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	175	ALA	0	0.048	0.021	14.891	0.019	0.019	0.000	0.000	0.000	0.000
51	A	176	PRO	0	0.023	0.039	14.646	0.018	0.018	0.000	0.000	0.000	0.000
52	A	177	LEU	0	0.031	-0.015	9.687	-0.083	-0.083	0.000	0.000	0.000	0.000
53	A	178	GLY	0	-0.043	-0.025	8.617	0.038	0.038	0.000	0.000	0.000	0.000
54	A	179	ALA	0	-0.021	0.006	9.624	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	180	ARG	1	0.861	0.906	8.524	1.332	1.332	0.000	0.000	0.000	0.000
56	A	181	TYR	0	-0.001	-0.005	12.874	0.123	0.123	0.000	0.000	0.000	0.000
57	A	182	ASN	0	0.040	-0.005	15.375	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	183	GLU	-1	-0.877	-0.917	17.775	-0.320	-0.320	0.000	0.000	0.000	0.000
59	A	184	ALA	0	0.047	0.002	20.494	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	185	LEU	0	0.023	0.016	22.257	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	186	SER	0	0.013	0.025	18.501	0.019	0.019	0.000	0.000	0.000	0.000
62	A	187	SER	0	-0.024	-0.030	20.088	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	188	SER	0	0.031	0.017	14.542	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	189	VAL	0	0.004	0.016	16.032	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	190	GLN	0	-0.028	-0.023	17.386	0.015	0.015	0.000	0.000	0.000	0.000
66	A	191	VAL	0	0.004	-0.003	16.191	0.011	0.011	0.000	0.000	0.000	0.000
67	A	192	PHE	0	0.007	0.002	11.015	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	193	LEU	0	0.010	0.023	15.859	0.006	0.006	0.000	0.000	0.000	0.000
69	A	194	ALA	0	0.003	0.006	18.807	0.033	0.033	0.000	0.000	0.000	0.000
70	A	195	SER	0	-0.114	-0.069	15.936	0.009	0.009	0.000	0.000	0.000	0.000
71	A	196	GLU	-1	-0.874	-0.928	16.073	-0.638	-0.638	0.000	0.000	0.000	0.000
72	A	197	ASN	0	-0.013	-0.021	19.332	0.031	0.031	0.000	0.000	0.000	0.000
73	A	198	GLU	-1	-0.771	-0.884	22.630	-0.229	-0.229	0.000	0.000	0.000	0.000
74	A	199	ASP	-1	-0.835	-0.905	25.389	-0.243	-0.243	0.000	0.000	0.000	0.000
75	A	200	ARG	1	0.896	0.967	16.289	0.585	0.585	0.000	0.000	0.000	0.000
76	A	201	VAL	0	0.025	0.012	21.177	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	202	ARG	1	0.781	0.857	22.825	0.217	0.217	0.000	0.000	0.000	0.000
78	A	203	GLN	0	-0.031	-0.016	23.425	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	204	LEU	0	-0.011	0.010	18.020	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	205	LEU	0	-0.007	0.002	22.174	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	206	ARG	1	0.776	0.868	24.925	0.224	0.224	0.000	0.000	0.000	0.000
82	A	207	SER	0	-0.055	-0.034	23.310	0.000	0.000	0.000	0.000	0.000	0.000
83	A	208	GLY	0	-0.002	0.009	24.634	0.002	0.002	0.000	0.000	0.000	0.000
84	A	209	SER	0	-0.081	-0.037	19.173	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	210	ILE	0	-0.020	0.007	17.200	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	211	THR	0	0.000	0.001	21.006	0.037	0.037	0.000	0.000	0.000	0.000
87	A	212	LEU	0	0.045	0.003	23.871	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	213	THR	0	-0.021	-0.018	26.785	0.003	0.003	0.000	0.000	0.000	0.000
89	A	214	GLY	0	-0.006	0.009	30.288	0.006	0.006	0.000	0.000	0.000	0.000
90	A	215	VAL	0	-0.003	0.001	27.990	0.002	0.002	0.000	0.000	0.000	0.000
91	A	216	ASP	-1	-0.814	-0.911	31.372	-0.164	-0.164	0.000	0.000	0.000	0.000
92	A	217	GLU	-1	-0.813	-0.915	32.988	-0.191	-0.191	0.000	0.000	0.000	0.000
93	A	218	ASP	-1	-0.909	-0.949	33.642	-0.154	-0.154	0.000	0.000	0.000	0.000
94	A	219	ALA	0	0.031	0.037	32.034	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	220	VAL	0	-0.080	-0.048	28.228	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	221	GLU	-1	-0.827	-0.914	29.404	-0.209	-0.209	0.000	0.000	0.000	0.000
97	A	222	ALA	0	-0.009	0.004	31.285	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	223	TYR	0	-0.048	-0.046	22.191	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	224	LEU	0	0.020	-0.003	25.454	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	225	LEU	0	-0.043	-0.010	27.439	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	226	ARG	1	0.822	0.867	26.274	0.231	0.231	0.000	0.000	0.000	0.000
102	A	227	LEU	0	-0.027	-0.006	22.174	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	228	LYS	1	0.872	0.936	24.818	0.201	0.201	0.000	0.000	0.000	0.000
104	A	229	GLU	-1	-0.905	-0.956	26.948	-0.155	-0.155	0.000	0.000	0.000	0.000
105	A	230	SER	0	-0.112	-0.066	23.439	0.000	0.000	0.000	0.000	0.000	0.000
106	A	231	MET	0	-0.053	-0.028	20.194	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	232	GLU	-1	-0.943	-0.962	24.413	-0.130	-0.130	0.000	0.000	0.000	0.000
108	A	233	ARG	1	0.813	0.921	26.054	0.196	0.196	0.000	0.000	0.000	0.000
109	A	234	GLY	0	0.028	0.024	24.117	0.014	0.014	0.000	0.000	0.000	0.000
110	A	235	TRP	0	-0.032	-0.009	22.288	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	236	ALA	0	0.037	0.035	21.393	0.014	0.014	0.000	0.000	0.000	0.000
112	A	237	VAL	0	0.024	-0.006	23.311	0.004	0.004	0.000	0.000	0.000	0.000
113	A	238	ASN	0	0.033	0.034	22.401	0.011	0.011	0.000	0.000	0.000	0.000
114	A	239	PHE	0	0.064	-0.002	25.402	0.011	0.011	0.000	0.000	0.000	0.000
115	A	240	GLY	0	-0.014	-0.006	27.496	0.013	0.013	0.000	0.000	0.000	0.000
116	A	241	GLU	-1	-0.824	-0.880	27.132	-0.202	-0.202	0.000	0.000	0.000	0.000
117	A	242	THR	0	0.025	0.039	22.494	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	243	SER	0	0.040	0.021	25.204	0.009	0.009	0.000	0.000	0.000	0.000
119	A	244	ILE	0	0.001	-0.005	26.974	0.005	0.005	0.000	0.000	0.000	0.000
120	A	245	GLU	-1	-0.864	-0.916	27.419	-0.137	-0.137	0.000	0.000	0.000	0.000
121	A	246	GLU	-1	-0.949	-0.972	22.730	-0.258	-0.258	0.000	0.000	0.000	0.000
122	A	247	VAL	0	-0.028	-0.012	25.345	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	248	GLY	0	0.031	0.009	22.130	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	249	VAL	0	-0.045	0.011	22.151	0.003	0.003	0.000	0.000	0.000	0.000
125	A	250	ALA	0	0.032	-0.006	17.433	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	251	SER	0	0.013	-0.005	18.077	0.021	0.021	0.000	0.000	0.000	0.000
127	A	252	PRO	0	0.018	0.012	15.924	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	253	VAL	0	-0.041	-0.010	13.034	0.065	0.065	0.000	0.000	0.000	0.000
129	A	254	TYR	0	0.054	0.006	14.141	-0.090	-0.090	0.000	0.000	0.000	0.000
130	A	255	ASP	-1	-0.703	-0.847	12.646	-0.188	-0.188	0.000	0.000	0.000	0.000
131	A	256	HIS	0	0.029	0.003	14.271	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	257	ARG	1	0.862	0.924	15.133	0.064	0.064	0.000	0.000	0.000	0.000
133	A	258	GLY	0	-0.032	-0.011	17.437	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	259	ASN	0	-0.065	-0.032	13.826	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	260	MET	0	-0.016	-0.004	13.947	0.009	0.009	0.000	0.000	0.000	0.000
136	A	261	VAL	0	-0.045	-0.025	9.465	-0.077	-0.077	0.000	0.000	0.000	0.000
137	A	262	ALA	0	-0.015	-0.010	8.903	-0.289	-0.289	0.000	0.000	0.000	0.000
138	A	263	SER	0	-0.006	-0.005	10.745	0.144	0.144	0.000	0.000	0.000	0.000
139	A	264	VAL	0	-0.013	0.008	13.045	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	265	LEU	0	0.007	-0.008	15.580	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	266	ILE	0	0.015	0.005	17.317	0.030	0.030	0.000	0.000	0.000	0.000
142	A	267	PRO	0	-0.056	-0.012	18.280	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	268	ALA	0	0.038	0.001	21.133	0.025	0.025	0.000	0.000	0.000	0.000
144	A	269	PRO	0	-0.005	0.003	24.577	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	270	LYS	1	0.870	0.923	27.304	0.160	0.160	0.000	0.000	0.000	0.000
146	A	271	PHE	0	-0.018	-0.014	29.859	0.008	0.008	0.000	0.000	0.000	0.000
147	A	272	ARG	1	0.728	0.835	26.609	0.091	0.091	0.000	0.000	0.000	0.000
148	A	273	VAL	0	-0.027	-0.004	27.984	0.007	0.007	0.000	0.000	0.000	0.000
149	A	274	SER	0	0.017	-0.001	31.361	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	275	GLN	0	0.037	-0.003	32.395	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	276	ASP	-1	-0.821	-0.894	32.768	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	277	THR	0	0.001	0.004	30.031	0.002	0.002	0.000	0.000	0.000	0.000
153	A	278	LEU	0	0.001	0.000	27.152	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	279	ASN	0	-0.049	-0.039	28.233	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	280	SER	0	0.001	0.019	29.357	0.002	0.002	0.000	0.000	0.000	0.000
156	A	281	LEU	0	0.018	-0.004	25.254	0.004	0.004	0.000	0.000	0.000	0.000
157	A	282	GLY	0	0.021	0.004	24.628	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	283	GLU	-1	-0.919	-0.951	24.687	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	284	ALA	0	0.013	0.005	25.299	0.006	0.006	0.000	0.000	0.000	0.000
160	A	285	CYS	0	-0.084	-0.031	20.269	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	286	ALA	0	0.047	0.026	20.671	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	287	ALA	0	-0.029	-0.011	22.058	0.007	0.007	0.000	0.000	0.000	0.000
163	A	288	ALA	0	-0.006	-0.010	19.462	0.019	0.019	0.000	0.000	0.000	0.000
164	A	289	ALA	0	0.007	-0.010	17.344	0.019	0.019	0.000	0.000	0.000	0.000
165	A	290	ALA	0	0.051	0.033	17.990	0.003	0.003	0.000	0.000	0.000	0.000
166	A	291	LYS	1	0.852	0.919	19.937	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	292	VAL	0	-0.011	-0.007	13.418	0.047	0.047	0.000	0.000	0.000	0.000
168	A	293	THR	0	-0.005	0.003	16.052	0.013	0.013	0.000	0.000	0.000	0.000
169	A	294	THR	0	-0.039	-0.029	17.285	0.028	0.028	0.000	0.000	0.000	0.000
170	A	295	ARG	1	0.826	0.901	16.825	-0.175	-0.175	0.000	0.000	0.000	0.000
171	A	296	LEU	0	-0.027	0.004	11.547	0.052	0.052	0.000	0.000	0.000	0.000
172	A	297	GLY	0	-0.019	0.005	15.272	0.010	0.010	0.000	0.000	0.000	0.000
173	A	298	GLY	0	-0.030	-0.013	17.362	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	299	ARG	1	0.870	0.932	18.043	0.135	0.135	0.000	0.000	0.000	0.000
175	A	300	ALA	0	0.018	0.017	20.511	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	301	PRO	0	0.006	0.017	20.251	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:126:SER)