FMO DATABASE

FMODB ID: JQQ69

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	OptAll
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	-1806150.677875
FMO2-HF: Nuclear repulsion	1738357.913165
FMO2-HF: Total energy	-67792.764711
FMO2-MP2: Total energy	-67989.483752

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.
-6.175	-3.437	0.001	-1.134	-1.605	0.003

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 : 0.011 / 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	0.008	0.007	3.870	-0.826	0.887	-0.002	-0.824	-0.888	0.002
4	A	129	GLU	-1	-0.944	-0.962	5.404	0.126	0.316	-0.001	-0.012	-0.176	0.000
5	A	130	GLU	-1	-0.762	-0.895	6.494	-0.850	-0.850	0.000	0.000	0.000	0.000
6	A	131	ARG	1	0.840	0.922	3.127	-1.774	-1.077	0.006	-0.287	-0.416	0.001
7	A	132	ARG	1	0.923	0.976	8.859	-1.214	-1.214	0.000	0.000	0.000	0.000
8	A	133	VAL	0	-0.029	-0.006	10.838	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	134	ALA	0	0.070	0.037	11.523	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	135	TYR	0	0.037	0.026	12.414	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	136	PRO	0	-0.065	-0.048	14.088	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	137	VAL	0	0.005	0.008	16.820	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	138	LEU	0	-0.005	0.006	12.490	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	139	ARG	1	0.955	0.979	17.136	-0.124	-0.124	0.000	0.000	0.000	0.000
15	A	140	GLU	-1	-0.836	-0.901	19.541	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	141	LEU	0	0.043	0.013	19.001	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	142	THR	0	-0.007	0.015	20.408	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	143	GLU	-1	-0.919	-0.945	22.373	0.021	0.021	0.000	0.000	0.000	0.000
19	A	144	ARG	1	0.776	0.872	25.097	0.008	0.008	0.000	0.000	0.000	0.000
20	A	145	THR	0	0.012	0.003	23.868	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	146	GLY	0	-0.074	-0.036	25.925	0.000	0.000	0.000	0.000	0.000	0.000
22	A	147	GLU	-1	-0.763	-0.839	23.610	-0.152	-0.152	0.000	0.000	0.000	0.000
23	A	148	THR	0	0.002	0.006	17.705	0.029	0.029	0.000	0.000	0.000	0.000
24	A	149	SER	0	0.010	0.010	17.835	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	150	ALA	0	-0.006	-0.023	13.006	0.022	0.022	0.000	0.000	0.000	0.000
26	A	151	LEU	0	-0.018	-0.009	8.200	0.061	0.061	0.000	0.000	0.000	0.000
27	A	152	MET	0	-0.026	0.004	9.703	-0.144	-0.144	0.000	0.000	0.000	0.000
28	A	153	VAL	0	0.025	-0.003	4.714	0.033	0.063	-0.001	-0.003	-0.026	0.000
29	A	154	TRP	0	0.019	0.000	8.077	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	155	ASN	0	-0.043	-0.047	8.443	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	156	GLY	0	0.031	0.030	9.819	0.115	0.115	0.000	0.000	0.000	0.000
32	A	157	ASN	0	-0.028	-0.018	13.400	0.113	0.113	0.000	0.000	0.000	0.000
33	A	158	GLU	-1	-0.801	-0.881	12.043	-1.069	-1.069	0.000	0.000	0.000	0.000
34	A	159	SER	0	-0.012	-0.006	11.435	-0.199	-0.199	0.000	0.000	0.000	0.000
35	A	160	MET	0	-0.026	-0.018	6.141	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	161	CYS	0	-0.031	-0.021	8.778	-0.129	-0.129	0.000	0.000	0.000	0.000
37	A	162	VAL	0	-0.039	-0.021	4.548	-0.313	-0.205	-0.001	-0.008	-0.099	0.000
38	A	163	GLU	-1	-0.841	-0.943	6.814	0.759	0.759	0.000	0.000	0.000	0.000
39	A	164	GLN	0	-0.051	-0.036	9.627	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	165	ILE	0	-0.021	0.005	13.359	0.091	0.091	0.000	0.000	0.000	0.000
41	A	166	PRO	0	0.031	0.027	16.909	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	167	SER	0	0.022	-0.014	19.459	0.035	0.035	0.000	0.000	0.000	0.000
43	A	168	ARG	1	0.904	0.958	22.933	0.076	0.076	0.000	0.000	0.000	0.000
44	A	169	HIS	0	-0.023	-0.026	25.710	0.020	0.020	0.000	0.000	0.000	0.000
45	A	170	GLN	0	0.034	0.038	20.507	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	171	VAL	0	-0.011	-0.007	25.081	0.014	0.014	0.000	0.000	0.000	0.000
47	A	172	LYS	1	0.841	0.897	23.535	0.190	0.190	0.000	0.000	0.000	0.000
48	A	173	HIS	0	-0.008	-0.011	19.268	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	174	LEU	0	0.013	0.018	19.284	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	175	ALA	0	0.052	0.026	14.749	0.009	0.009	0.000	0.000	0.000	0.000
51	A	176	PRO	0	0.026	0.035	14.365	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	177	LEU	0	0.014	-0.015	9.380	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	178	GLY	0	-0.019	-0.006	8.243	0.067	0.067	0.000	0.000	0.000	0.000
54	A	179	ALA	0	-0.024	0.000	9.244	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	180	ARG	1	0.843	0.899	8.697	1.291	1.291	0.000	0.000	0.000	0.000
56	A	181	TYR	0	0.026	0.017	13.062	0.118	0.118	0.000	0.000	0.000	0.000
57	A	182	ASN	0	0.035	-0.001	15.493	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	183	GLU	-1	-0.863	-0.924	17.903	-0.352	-0.352	0.000	0.000	0.000	0.000
59	A	184	ALA	0	0.037	0.009	20.538	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	185	LEU	0	0.024	0.019	22.252	0.000	0.000	0.000	0.000	0.000	0.000
61	A	186	SER	0	-0.005	0.008	18.587	0.015	0.015	0.000	0.000	0.000	0.000
62	A	187	SER	0	-0.023	-0.025	19.730	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	188	SER	0	0.023	0.008	14.117	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	189	VAL	0	-0.001	0.012	15.950	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	190	GLN	0	0.013	0.004	17.369	0.034	0.034	0.000	0.000	0.000	0.000
66	A	191	VAL	0	-0.001	-0.002	15.885	0.011	0.011	0.000	0.000	0.000	0.000
67	A	192	PHE	0	0.019	0.013	10.738	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	193	LEU	0	0.017	0.025	15.841	0.017	0.017	0.000	0.000	0.000	0.000
69	A	194	ALA	0	-0.002	0.001	18.923	0.036	0.036	0.000	0.000	0.000	0.000
70	A	195	SER	0	-0.103	-0.066	15.957	0.011	0.011	0.000	0.000	0.000	0.000
71	A	196	GLU	-1	-0.782	-0.851	16.292	-0.570	-0.570	0.000	0.000	0.000	0.000
72	A	197	ASN	0	-0.027	-0.030	19.323	0.027	0.027	0.000	0.000	0.000	0.000
73	A	198	GLU	-1	-0.748	-0.864	22.865	-0.212	-0.212	0.000	0.000	0.000	0.000
74	A	199	ASP	-1	-0.820	-0.893	25.490	-0.214	-0.214	0.000	0.000	0.000	0.000
75	A	200	ARG	1	0.757	0.863	16.408	0.527	0.527	0.000	0.000	0.000	0.000
76	A	201	VAL	0	0.023	0.009	21.020	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	202	ARG	1	0.753	0.832	22.977	0.196	0.196	0.000	0.000	0.000	0.000
78	A	203	GLN	0	-0.024	-0.017	23.879	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	204	LEU	0	-0.024	0.006	18.226	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	205	LEU	0	0.003	0.005	22.363	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	206	ARG	1	0.724	0.829	25.012	0.208	0.208	0.000	0.000	0.000	0.000
82	A	207	SER	0	-0.056	-0.029	23.702	0.001	0.001	0.000	0.000	0.000	0.000
83	A	208	GLY	0	-0.016	-0.001	24.907	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	209	SER	0	-0.057	-0.034	19.603	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	210	ILE	0	-0.030	0.002	17.370	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	211	THR	0	0.015	0.010	21.099	0.036	0.036	0.000	0.000	0.000	0.000
87	A	212	LEU	0	0.032	0.000	23.864	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	213	THR	0	-0.013	-0.013	26.701	0.005	0.005	0.000	0.000	0.000	0.000
89	A	214	GLY	0	0.007	0.012	30.386	0.004	0.004	0.000	0.000	0.000	0.000
90	A	215	VAL	0	0.019	0.020	27.780	0.005	0.005	0.000	0.000	0.000	0.000
91	A	216	ASP	-1	-0.820	-0.902	31.176	-0.165	-0.165	0.000	0.000	0.000	0.000
92	A	217	GLU	-1	-0.813	-0.912	32.855	-0.182	-0.182	0.000	0.000	0.000	0.000
93	A	218	ASP	-1	-0.914	-0.950	33.520	-0.151	-0.151	0.000	0.000	0.000	0.000
94	A	219	ALA	0	0.033	0.026	32.331	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	220	VAL	0	-0.042	-0.019	28.186	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	221	GLU	-1	-0.804	-0.896	29.327	-0.201	-0.201	0.000	0.000	0.000	0.000
97	A	222	ALA	0	-0.016	0.001	31.156	0.000	0.000	0.000	0.000	0.000	0.000
98	A	223	TYR	0	-0.037	-0.042	22.112	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	224	LEU	0	0.009	-0.013	25.470	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	225	LEU	0	-0.044	-0.014	27.619	0.001	0.001	0.000	0.000	0.000	0.000
101	A	226	ARG	1	0.814	0.855	25.911	0.247	0.247	0.000	0.000	0.000	0.000
102	A	227	LEU	0	-0.051	-0.015	21.903	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	228	LYS	1	0.876	0.944	24.469	0.189	0.189	0.000	0.000	0.000	0.000
104	A	229	GLU	-1	-0.865	-0.926	26.829	-0.170	-0.170	0.000	0.000	0.000	0.000
105	A	230	SER	0	-0.116	-0.069	22.946	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	231	MET	0	-0.044	-0.016	19.817	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	232	GLU	-1	-0.935	-0.962	24.117	-0.134	-0.134	0.000	0.000	0.000	0.000
108	A	233	ARG	1	0.796	0.893	26.089	0.211	0.211	0.000	0.000	0.000	0.000
109	A	234	GLY	0	0.002	0.017	23.809	0.009	0.009	0.000	0.000	0.000	0.000
110	A	235	TRP	0	-0.023	-0.001	22.142	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	236	ALA	0	0.033	0.029	20.875	0.016	0.016	0.000	0.000	0.000	0.000
112	A	237	VAL	0	-0.006	-0.021	22.926	0.006	0.006	0.000	0.000	0.000	0.000
113	A	238	ASN	0	0.076	0.054	22.331	0.011	0.011	0.000	0.000	0.000	0.000
114	A	239	PHE	0	0.027	0.002	25.034	0.006	0.006	0.000	0.000	0.000	0.000
115	A	240	GLY	0	0.011	0.013	27.101	0.018	0.018	0.000	0.000	0.000	0.000
116	A	241	GLU	-1	-0.853	-0.895	26.896	-0.218	-0.218	0.000	0.000	0.000	0.000
117	A	242	THR	0	0.022	0.044	22.297	0.004	0.004	0.000	0.000	0.000	0.000
118	A	243	SER	0	0.022	0.005	25.307	0.016	0.016	0.000	0.000	0.000	0.000
119	A	244	ILE	0	0.017	0.002	27.047	0.005	0.005	0.000	0.000	0.000	0.000
120	A	245	GLU	-1	-0.834	-0.890	27.277	-0.175	-0.175	0.000	0.000	0.000	0.000
121	A	246	GLU	-1	-0.942	-0.966	22.334	-0.319	-0.319	0.000	0.000	0.000	0.000
122	A	247	VAL	0	-0.019	-0.012	25.325	0.011	0.011	0.000	0.000	0.000	0.000
123	A	248	GLY	0	0.033	0.012	22.064	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	249	VAL	0	-0.049	0.003	21.750	0.006	0.006	0.000	0.000	0.000	0.000
125	A	250	ALA	0	0.034	-0.007	17.171	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	251	SER	0	0.010	-0.005	17.704	0.031	0.031	0.000	0.000	0.000	0.000
127	A	252	PRO	0	0.010	0.002	15.884	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	253	VAL	0	-0.047	-0.019	12.769	0.060	0.060	0.000	0.000	0.000	0.000
129	A	254	TYR	0	0.030	0.001	13.818	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	255	ASP	-1	-0.734	-0.854	12.703	-0.092	-0.092	0.000	0.000	0.000	0.000
131	A	256	HIS	0	0.050	0.013	14.163	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	257	ARG	1	0.897	0.944	14.973	-0.042	-0.042	0.000	0.000	0.000	0.000
133	A	258	GLY	0	0.004	0.001	17.023	0.005	0.005	0.000	0.000	0.000	0.000
134	A	259	ASN	0	-0.089	-0.046	13.442	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	260	MET	0	-0.002	0.006	14.003	0.004	0.004	0.000	0.000	0.000	0.000
136	A	261	VAL	0	-0.030	-0.012	9.371	-0.092	-0.092	0.000	0.000	0.000	0.000
137	A	262	ALA	0	-0.012	-0.005	8.806	-0.332	-0.332	0.000	0.000	0.000	0.000
138	A	263	SER	0	0.020	0.008	10.485	0.166	0.166	0.000	0.000	0.000	0.000
139	A	264	VAL	0	-0.019	0.007	12.550	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	265	LEU	0	0.006	-0.010	15.109	0.002	0.002	0.000	0.000	0.000	0.000
141	A	266	ILE	0	0.017	0.011	16.801	0.017	0.017	0.000	0.000	0.000	0.000
142	A	267	PRO	0	-0.051	-0.005	18.084	0.007	0.007	0.000	0.000	0.000	0.000
143	A	268	ALA	0	0.026	-0.015	21.060	0.021	0.021	0.000	0.000	0.000	0.000
144	A	269	PRO	0	-0.012	0.001	24.431	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	270	LYS	1	0.875	0.913	27.242	0.190	0.190	0.000	0.000	0.000	0.000
146	A	271	PHE	0	-0.034	-0.021	29.889	0.009	0.009	0.000	0.000	0.000	0.000
147	A	272	ARG	1	0.754	0.846	26.706	0.142	0.142	0.000	0.000	0.000	0.000
148	A	273	VAL	0	-0.030	-0.013	27.698	0.005	0.005	0.000	0.000	0.000	0.000
149	A	274	SER	0	0.021	-0.012	31.029	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	275	GLN	0	0.036	0.003	31.899	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	276	ASP	-1	-0.820	-0.881	32.357	-0.106	-0.106	0.000	0.000	0.000	0.000
152	A	277	THR	0	-0.004	-0.003	29.516	0.002	0.002	0.000	0.000	0.000	0.000
153	A	278	LEU	0	-0.012	0.001	26.624	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	279	ASN	0	-0.011	-0.017	27.502	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	280	SER	0	-0.010	0.017	28.650	0.000	0.000	0.000	0.000	0.000	0.000
156	A	281	LEU	0	0.028	-0.004	24.793	0.002	0.002	0.000	0.000	0.000	0.000
157	A	282	GLY	0	0.010	0.002	24.219	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	283	GLU	-1	-0.927	-0.959	24.281	-0.100	-0.100	0.000	0.000	0.000	0.000
159	A	284	ALA	0	0.004	0.000	24.726	0.004	0.004	0.000	0.000	0.000	0.000
160	A	285	CYS	0	-0.056	-0.015	19.801	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	286	ALA	0	0.048	0.027	20.173	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	287	ALA	0	-0.009	-0.003	21.703	0.008	0.008	0.000	0.000	0.000	0.000
163	A	288	ALA	0	-0.012	-0.010	18.730	0.021	0.021	0.000	0.000	0.000	0.000
164	A	289	ALA	0	0.021	-0.001	16.953	0.013	0.013	0.000	0.000	0.000	0.000
165	A	290	ALA	0	0.046	0.036	17.752	0.007	0.007	0.000	0.000	0.000	0.000
166	A	291	LYS	1	0.825	0.902	19.747	0.026	0.026	0.000	0.000	0.000	0.000
167	A	292	VAL	0	-0.031	-0.017	12.995	0.045	0.045	0.000	0.000	0.000	0.000
168	A	293	THR	0	0.000	-0.003	15.715	0.018	0.018	0.000	0.000	0.000	0.000
169	A	294	THR	0	-0.037	-0.030	17.064	0.039	0.039	0.000	0.000	0.000	0.000
170	A	295	ARG	1	0.811	0.889	16.341	-0.099	-0.099	0.000	0.000	0.000	0.000
171	A	296	LEU	0	-0.004	0.017	11.105	0.055	0.055	0.000	0.000	0.000	0.000
172	A	297	GLY	0	-0.038	-0.006	15.113	0.018	0.018	0.000	0.000	0.000	0.000
173	A	298	GLY	0	-0.028	-0.016	17.055	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	299	ARG	1	0.815	0.906	17.920	0.102	0.102	0.000	0.000	0.000	0.000
175	A	300	ALA	0	0.045	0.029	20.180	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	301	PRO	0	0.000	0.007	20.651	0.029	0.029	0.000	0.000	0.000	0.000

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