FMO DATABASE

FMODB ID: 8998Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1800469.568189
FMO2-HF: Nuclear repulsion	1732678.005908
FMO2-HF: Total energy	-67791.562281
FMO2-MP2: Total energy	-67988.35213

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.
-9.888	-6.304	0.138	-1.672	-2.05	0.005

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 : 0.016 / q_NPA : 0.010

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	0.026	0.010	3.828	-0.595	1.204	-0.006	-0.861	-0.933	0.002
4	A	129	GLU	-1	-0.902	-0.957	5.397	-0.075	0.093	-0.001	-0.011	-0.156	0.000
5	A	130	GLU	-1	-0.842	-0.928	7.201	-0.452	-0.452	0.000	0.000	0.000	0.000
6	A	131	ARG	1	0.873	0.926	2.743	-5.475	-3.942	0.146	-0.794	-0.885	0.003
7	A	132	ARG	1	0.933	0.981	8.641	-1.303	-1.303	0.000	0.000	0.000	0.000
8	A	133	VAL	0	-0.021	-0.015	10.782	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	134	ALA	0	0.030	0.012	11.970	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	135	TYR	0	0.043	0.041	12.396	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	136	PRO	0	-0.101	-0.065	14.094	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	137	VAL	0	0.001	0.007	16.954	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	138	LEU	0	0.007	0.004	12.839	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	139	ARG	1	0.937	0.972	17.507	-0.178	-0.178	0.000	0.000	0.000	0.000
15	A	140	GLU	-1	-0.931	-0.968	19.658	0.014	0.014	0.000	0.000	0.000	0.000
16	A	141	LEU	0	0.019	0.000	19.244	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	142	THR	0	-0.007	0.005	20.326	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	143	GLU	-1	-0.986	-0.983	22.350	0.050	0.050	0.000	0.000	0.000	0.000
19	A	144	ARG	1	0.862	0.937	25.165	0.005	0.005	0.000	0.000	0.000	0.000
20	A	145	THR	0	0.022	0.021	23.618	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	146	GLY	0	-0.041	-0.007	25.779	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	147	GLU	-1	-0.775	-0.864	23.350	-0.148	-0.148	0.000	0.000	0.000	0.000
23	A	148	THR	0	0.029	0.016	17.541	0.031	0.031	0.000	0.000	0.000	0.000
24	A	149	SER	0	0.010	0.001	17.473	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	150	ALA	0	-0.018	-0.029	13.040	0.023	0.023	0.000	0.000	0.000	0.000
26	A	151	LEU	0	-0.005	0.006	8.617	0.039	0.039	0.000	0.000	0.000	0.000
27	A	152	MET	0	-0.055	-0.016	9.746	-0.156	-0.156	0.000	0.000	0.000	0.000
28	A	153	VAL	0	0.024	-0.001	4.960	0.006	0.006	0.000	0.000	0.000	0.000
29	A	154	TRP	0	0.020	0.015	8.148	0.025	0.025	0.000	0.000	0.000	0.000
30	A	155	ASN	0	-0.064	-0.064	8.211	-0.118	-0.118	0.000	0.000	0.000	0.000
31	A	156	GLY	0	0.014	0.006	9.516	0.158	0.158	0.000	0.000	0.000	0.000
32	A	157	ASN	0	-0.048	-0.038	13.096	0.059	0.059	0.000	0.000	0.000	0.000
33	A	158	GLU	-1	-0.786	-0.859	11.742	-1.161	-1.161	0.000	0.000	0.000	0.000
34	A	159	SER	0	-0.039	-0.050	11.519	-0.253	-0.253	0.000	0.000	0.000	0.000
35	A	160	MET	0	-0.012	-0.013	6.565	-0.149	-0.149	0.000	0.000	0.000	0.000
36	A	161	CYS	0	-0.037	-0.008	8.578	-0.138	-0.138	0.000	0.000	0.000	0.000
37	A	162	VAL	0	-0.042	-0.015	4.500	-0.208	-0.124	-0.001	-0.006	-0.076	0.000
38	A	163	GLU	-1	-0.882	-0.977	6.927	0.815	0.815	0.000	0.000	0.000	0.000
39	A	164	GLN	0	-0.038	-0.024	9.919	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	165	ILE	0	-0.029	0.010	13.571	0.094	0.094	0.000	0.000	0.000	0.000
41	A	166	PRO	0	0.028	0.020	17.143	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	167	SER	0	0.040	0.005	19.633	0.030	0.030	0.000	0.000	0.000	0.000
43	A	168	ARG	1	0.961	0.979	23.038	0.057	0.057	0.000	0.000	0.000	0.000
44	A	169	HIS	0	-0.082	-0.055	25.914	0.014	0.014	0.000	0.000	0.000	0.000
45	A	170	GLN	0	0.019	0.021	21.021	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	171	VAL	0	0.024	0.022	25.258	0.012	0.012	0.000	0.000	0.000	0.000
47	A	172	LYS	1	0.958	0.966	23.845	0.165	0.165	0.000	0.000	0.000	0.000
48	A	173	HIS	0	-0.001	0.003	19.383	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	174	LEU	0	0.038	0.024	19.387	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	175	ALA	0	0.040	0.021	14.651	0.015	0.015	0.000	0.000	0.000	0.000
51	A	176	PRO	0	0.017	0.028	14.421	0.004	0.004	0.000	0.000	0.000	0.000
52	A	177	LEU	0	0.038	-0.009	9.037	-0.093	-0.093	0.000	0.000	0.000	0.000
53	A	178	GLY	0	-0.050	-0.029	8.524	0.078	0.078	0.000	0.000	0.000	0.000
54	A	179	ALA	0	-0.022	0.006	9.527	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	180	ARG	1	0.877	0.922	8.634	1.303	1.303	0.000	0.000	0.000	0.000
56	A	181	TYR	0	-0.007	-0.002	12.789	0.139	0.139	0.000	0.000	0.000	0.000
57	A	182	ASN	0	0.059	0.007	15.274	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	183	GLU	-1	-0.894	-0.927	17.700	-0.354	-0.354	0.000	0.000	0.000	0.000
59	A	184	ALA	0	0.053	0.003	20.359	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	185	LEU	0	0.030	0.014	22.240	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	186	SER	0	0.006	0.023	18.370	0.010	0.010	0.000	0.000	0.000	0.000
62	A	187	SER	0	-0.001	-0.025	20.020	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	188	SER	0	0.047	0.055	14.304	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	189	VAL	0	0.017	0.018	16.014	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	190	GLN	0	-0.030	-0.024	17.369	0.021	0.021	0.000	0.000	0.000	0.000
66	A	191	VAL	0	-0.004	-0.005	15.997	0.014	0.014	0.000	0.000	0.000	0.000
67	A	192	PHE	0	0.008	-0.003	11.077	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	193	LEU	0	0.002	0.017	15.849	0.016	0.016	0.000	0.000	0.000	0.000
69	A	194	ALA	0	0.004	0.009	18.799	0.040	0.040	0.000	0.000	0.000	0.000
70	A	195	SER	0	-0.114	-0.068	16.014	0.016	0.016	0.000	0.000	0.000	0.000
71	A	196	GLU	-1	-0.884	-0.934	15.703	-0.670	-0.670	0.000	0.000	0.000	0.000
72	A	197	ASN	0	0.007	0.001	19.332	0.043	0.043	0.000	0.000	0.000	0.000
73	A	198	GLU	-1	-0.779	-0.912	22.633	-0.246	-0.246	0.000	0.000	0.000	0.000
74	A	199	ASP	-1	-0.897	-0.952	25.388	-0.254	-0.254	0.000	0.000	0.000	0.000
75	A	200	ARG	1	0.935	0.986	16.380	0.577	0.577	0.000	0.000	0.000	0.000
76	A	201	VAL	0	0.027	0.012	21.051	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	202	ARG	1	0.871	0.933	22.821	0.229	0.229	0.000	0.000	0.000	0.000
78	A	203	GLN	0	-0.047	-0.028	23.474	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	204	LEU	0	-0.016	-0.008	18.059	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	205	LEU	0	0.002	0.003	22.169	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	206	ARG	1	0.809	0.891	24.917	0.234	0.234	0.000	0.000	0.000	0.000
82	A	207	SER	0	-0.060	-0.015	23.208	0.002	0.002	0.000	0.000	0.000	0.000
83	A	208	GLY	0	0.014	0.014	24.645	0.004	0.004	0.000	0.000	0.000	0.000
84	A	209	SER	0	-0.088	-0.039	19.110	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	210	ILE	0	-0.020	0.004	17.165	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	211	THR	0	-0.001	0.001	20.962	0.041	0.041	0.000	0.000	0.000	0.000
87	A	212	LEU	0	0.042	0.005	23.815	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	213	THR	0	-0.021	-0.017	26.699	0.005	0.005	0.000	0.000	0.000	0.000
89	A	214	GLY	0	-0.017	0.003	30.201	0.006	0.006	0.000	0.000	0.000	0.000
90	A	215	VAL	0	-0.003	-0.001	27.962	0.001	0.001	0.000	0.000	0.000	0.000
91	A	216	ASP	-1	-0.807	-0.906	31.361	-0.174	-0.174	0.000	0.000	0.000	0.000
92	A	217	GLU	-1	-0.846	-0.931	32.979	-0.198	-0.198	0.000	0.000	0.000	0.000
93	A	218	ASP	-1	-0.864	-0.938	33.634	-0.168	-0.168	0.000	0.000	0.000	0.000
94	A	219	ALA	0	0.009	0.027	31.936	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	220	VAL	0	-0.089	-0.051	28.251	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	221	GLU	-1	-0.902	-0.958	29.396	-0.216	-0.216	0.000	0.000	0.000	0.000
97	A	222	ALA	0	-0.007	0.000	31.276	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	223	TYR	0	-0.053	-0.043	22.138	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	224	LEU	0	0.021	-0.003	25.514	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	225	LEU	0	-0.050	-0.007	27.430	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	226	ARG	1	0.825	0.884	26.302	0.263	0.263	0.000	0.000	0.000	0.000
102	A	227	LEU	0	-0.024	-0.002	22.251	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	228	LYS	1	0.917	0.981	24.807	0.213	0.213	0.000	0.000	0.000	0.000
104	A	229	GLU	-1	-0.912	-0.961	26.939	-0.174	-0.174	0.000	0.000	0.000	0.000
105	A	230	SER	0	-0.122	-0.073	23.544	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	231	MET	0	-0.045	-0.025	20.208	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	232	GLU	-1	-0.950	-0.969	24.403	-0.147	-0.147	0.000	0.000	0.000	0.000
108	A	233	ARG	1	0.841	0.940	26.330	0.227	0.227	0.000	0.000	0.000	0.000
109	A	234	GLY	0	0.021	0.019	24.103	0.014	0.014	0.000	0.000	0.000	0.000
110	A	235	TRP	0	-0.037	-0.018	22.274	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	236	ALA	0	0.026	0.025	21.424	0.019	0.019	0.000	0.000	0.000	0.000
112	A	237	VAL	0	0.018	-0.007	23.290	0.001	0.001	0.000	0.000	0.000	0.000
113	A	238	ASN	0	0.036	0.034	22.381	0.015	0.015	0.000	0.000	0.000	0.000
114	A	239	PHE	0	0.003	-0.019	25.178	0.010	0.010	0.000	0.000	0.000	0.000
115	A	240	GLY	0	-0.013	-0.021	27.284	0.015	0.015	0.000	0.000	0.000	0.000
116	A	241	GLU	-1	-0.842	-0.915	26.971	-0.230	-0.230	0.000	0.000	0.000	0.000
117	A	242	THR	0	0.011	0.022	22.490	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	243	SER	0	0.050	0.027	25.064	0.012	0.012	0.000	0.000	0.000	0.000
119	A	244	ILE	0	0.002	-0.001	26.815	0.005	0.005	0.000	0.000	0.000	0.000
120	A	245	GLU	-1	-0.982	-0.992	27.319	-0.170	-0.170	0.000	0.000	0.000	0.000
121	A	246	GLU	-1	-0.970	-0.987	22.664	-0.315	-0.315	0.000	0.000	0.000	0.000
122	A	247	VAL	0	-0.018	-0.002	25.109	0.001	0.001	0.000	0.000	0.000	0.000
123	A	248	GLY	0	0.018	-0.001	21.882	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	249	VAL	0	-0.056	0.009	21.863	0.008	0.008	0.000	0.000	0.000	0.000
125	A	250	ALA	0	0.027	-0.006	17.435	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	251	SER	0	0.016	0.002	18.052	0.030	0.030	0.000	0.000	0.000	0.000
127	A	252	PRO	0	0.026	0.011	15.909	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	253	VAL	0	-0.038	-0.003	12.871	0.073	0.073	0.000	0.000	0.000	0.000
129	A	254	TYR	0	0.045	0.003	14.135	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	255	ASP	-1	-0.686	-0.853	12.576	-0.218	-0.218	0.000	0.000	0.000	0.000
131	A	256	HIS	0	0.011	-0.005	14.635	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	257	ARG	1	0.856	0.912	15.496	0.045	0.045	0.000	0.000	0.000	0.000
133	A	258	GLY	0	-0.038	-0.008	17.422	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	259	ASN	0	-0.050	-0.011	13.868	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	260	MET	0	-0.021	-0.006	13.956	0.004	0.004	0.000	0.000	0.000	0.000
136	A	261	VAL	0	-0.034	-0.012	9.462	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	262	ALA	0	-0.029	-0.021	8.897	-0.349	-0.349	0.000	0.000	0.000	0.000
138	A	263	SER	0	-0.026	-0.010	10.733	0.171	0.171	0.000	0.000	0.000	0.000
139	A	264	VAL	0	0.021	0.023	13.024	-0.071	-0.071	0.000	0.000	0.000	0.000
140	A	265	LEU	0	0.011	-0.003	15.372	0.014	0.014	0.000	0.000	0.000	0.000
141	A	266	ILE	0	0.018	0.004	17.025	0.027	0.027	0.000	0.000	0.000	0.000
142	A	267	PRO	0	-0.059	-0.018	17.886	0.000	0.000	0.000	0.000	0.000	0.000
143	A	268	ALA	0	0.043	0.006	20.872	0.025	0.025	0.000	0.000	0.000	0.000
144	A	269	PRO	0	-0.014	-0.005	24.321	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	270	LYS	1	0.942	0.979	27.071	0.185	0.185	0.000	0.000	0.000	0.000
146	A	271	PHE	0	-0.025	-0.019	29.626	0.009	0.009	0.000	0.000	0.000	0.000
147	A	272	ARG	1	0.738	0.841	26.100	0.135	0.135	0.000	0.000	0.000	0.000
148	A	273	VAL	0	-0.006	0.012	27.632	0.007	0.007	0.000	0.000	0.000	0.000
149	A	274	SER	0	0.043	0.027	31.093	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	275	GLN	0	0.041	-0.003	32.118	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	276	ASP	-1	-0.870	-0.936	32.538	-0.107	-0.107	0.000	0.000	0.000	0.000
152	A	277	THR	0	-0.029	-0.005	29.629	0.003	0.003	0.000	0.000	0.000	0.000
153	A	278	LEU	0	-0.012	-0.010	26.667	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	279	ASN	0	-0.039	-0.030	28.062	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	280	SER	0	0.022	0.024	29.335	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	281	LEU	0	0.016	0.002	24.941	0.002	0.002	0.000	0.000	0.000	0.000
157	A	282	GLY	0	0.018	0.002	24.606	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	283	GLU	-1	-0.907	-0.941	24.667	-0.105	-0.105	0.000	0.000	0.000	0.000
159	A	284	ALA	0	-0.003	-0.004	25.110	0.005	0.005	0.000	0.000	0.000	0.000
160	A	285	CYS	0	-0.079	-0.030	20.077	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	286	ALA	0	0.042	0.026	20.652	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	287	ALA	0	-0.032	-0.012	22.043	0.007	0.007	0.000	0.000	0.000	0.000
163	A	288	ALA	0	-0.002	-0.009	19.389	0.020	0.020	0.000	0.000	0.000	0.000
164	A	289	ALA	0	0.021	-0.006	17.344	0.017	0.017	0.000	0.000	0.000	0.000
165	A	290	ALA	0	0.045	0.026	17.978	0.004	0.004	0.000	0.000	0.000	0.000
166	A	291	LYS	1	0.948	0.972	20.121	0.023	0.023	0.000	0.000	0.000	0.000
167	A	292	VAL	0	0.003	-0.002	13.414	0.051	0.051	0.000	0.000	0.000	0.000
168	A	293	THR	0	0.012	0.017	16.052	0.016	0.016	0.000	0.000	0.000	0.000
169	A	294	THR	0	-0.049	-0.022	17.279	0.036	0.036	0.000	0.000	0.000	0.000
170	A	295	ARG	1	0.846	0.918	16.981	-0.128	-0.128	0.000	0.000	0.000	0.000
171	A	296	LEU	0	-0.022	0.011	11.643	0.055	0.055	0.000	0.000	0.000	0.000
172	A	297	GLY	0	-0.018	0.007	15.275	0.017	0.017	0.000	0.000	0.000	0.000
173	A	298	GLY	0	-0.027	-0.014	17.348	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	299	ARG	1	0.872	0.927	18.037	0.151	0.151	0.000	0.000	0.000	0.000
175	A	300	ALA	0	0.023	0.021	20.512	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	301	PRO	0	-0.002	0.014	20.239	0.034	0.034	0.000	0.000	0.000	0.000

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