FMO DATABASE

FMODB ID: J2839

Calculation Name: 2BO3-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2BO3

Chain ID: A

ChEMBL ID:

UniProt ID: O25025

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	181
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-595633.366197
FMO2-HF: Nuclear repulsion	557960.373162
FMO2-HF: Total energy	-37672.993035
FMO2-MP2: Total energy	-37783.301456

3D Structure Molmil

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:1:MET)

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

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.
-4.291	-1.373	-0.01	-1.642	-1.267	0.004

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.129 / q_NPA : 0.021

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].
4	A	2	ARG	1	0.832	1.025	3.993	1.023	1.439	0.003	-0.183	-0.236	0.000
5	A	3	ASP	0	0.115	-0.098	3.879	-2.022	0.262	-0.015	-1.397	-0.872	0.004
6	A	3	ASP	-1	-0.990	-0.840	7.782	-2.544	-2.544	0.000	0.000	0.000	0.000
7	A	4	TYR	0	0.083	-0.073	7.067	0.328	0.328	0.000	0.000	0.000	0.000
8	A	4	TYR	0	-0.121	0.074	3.644	-0.463	-0.245	0.002	-0.062	-0.159	0.000
9	A	5	SER	0	0.007	-0.099	8.334	0.174	0.174	0.000	0.000	0.000	0.000
10	A	5	SER	0	-0.037	0.049	11.675	0.000	0.000	0.000	0.000	0.000	0.000
11	A	6	GLU	0	0.044	-0.100	10.884	0.079	0.079	0.000	0.000	0.000	0.000
12	A	6	GLU	-1	-0.859	-0.809	9.146	-0.910	-0.910	0.000	0.000	0.000	0.000
13	A	7	LEU	0	0.090	-0.094	10.893	0.118	0.118	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.149	0.078	9.771	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	8	GLU	0	0.065	-0.106	11.810	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	8	GLU	-1	-0.859	-0.758	14.715	-0.140	-0.140	0.000	0.000	0.000	0.000
17	A	9	ILE	0	0.018	-0.111	14.115	0.017	0.017	0.000	0.000	0.000	0.000
18	A	9	ILE	0	-0.103	0.073	12.380	0.011	0.011	0.000	0.000	0.000	0.000
19	A	10	PHE	0	0.041	-0.104	15.534	0.047	0.047	0.000	0.000	0.000	0.000
20	A	10	PHE	0	-0.073	0.064	15.109	0.005	0.005	0.000	0.000	0.000	0.000
21	A	11	GLU	0	0.090	-0.078	18.566	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	11	GLU	-1	-1.022	-0.845	21.267	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	12	GLY	0	0.044	-0.088	20.551	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	13	ASN	0	0.098	-0.033	21.386	0.019	0.019	0.000	0.000	0.000	0.000
25	A	13	ASN	0	-0.118	0.092	24.980	0.012	0.012	0.000	0.000	0.000	0.000
26	A	14	PRO	0	0.002	-0.110	24.162	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	15	LEU	0	0.070	0.001	25.262	0.002	0.002	0.000	0.000	0.000	0.000
28	A	15	LEU	0	-0.052	0.113	29.045	0.000	0.000	0.000	0.000	0.000	0.000
29	A	16	ASP	0	0.132	-0.104	25.706	0.005	0.005	0.000	0.000	0.000	0.000
30	A	16	ASP	-1	-0.924	-0.802	24.819	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	17	LYS	0	0.100	-0.078	22.777	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	17	LYS	1	0.729	0.986	18.576	0.119	0.119	0.000	0.000	0.000	0.000
33	A	18	TRP	0	0.107	-0.083	23.901	0.002	0.002	0.000	0.000	0.000	0.000
34	A	18	TRP	0	-0.100	0.059	27.769	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	19	ASN	0	0.121	-0.056	27.071	0.004	0.004	0.000	0.000	0.000	0.000
36	A	19	ASN	0	-0.121	0.059	27.424	0.004	0.004	0.000	0.000	0.000	0.000
37	A	20	ASP	0	0.062	-0.134	24.068	0.002	0.002	0.000	0.000	0.000	0.000
38	A	20	ASP	-1	-0.940	-0.823	22.987	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	21	ILE	0	0.007	-0.087	24.997	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	21	ILE	0	-0.082	0.092	21.753	0.002	0.002	0.000	0.000	0.000	0.000
41	A	22	ILE	0	0.108	-0.116	25.655	0.003	0.003	0.000	0.000	0.000	0.000
42	A	22	ILE	0	-0.111	0.117	29.384	0.001	0.001	0.000	0.000	0.000	0.000
43	A	23	PHE	0	0.085	-0.117	28.697	0.006	0.006	0.000	0.000	0.000	0.000
44	A	23	PHE	0	-0.110	0.097	28.942	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	24	HIS	0	0.046	-0.125	25.152	0.000	0.000	0.000	0.000	0.000	0.000
46	A	24	HIS	0	-0.118	0.084	23.687	0.000	0.000	0.000	0.000	0.000	0.000
47	A	25	ALA	0	0.103	-0.085	26.310	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	25	ALA	0	-0.036	0.116	26.625	0.003	0.003	0.000	0.000	0.000	0.000
49	A	26	SER	0	0.042	-0.087	27.196	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	26	SER	0	-0.058	0.059	29.139	0.001	0.001	0.000	0.000	0.000	0.000
51	A	27	LYS	0	0.080	-0.086	29.842	0.007	0.007	0.000	0.000	0.000	0.000
52	A	27	LYS	1	0.867	1.061	30.311	0.069	0.069	0.000	0.000	0.000	0.000
53	A	28	LYS	0	0.098	-0.056	33.124	0.002	0.002	0.000	0.000	0.000	0.000
54	A	28	LYS	1	0.868	1.050	33.722	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	29	LEU	0	-0.022	-0.132	30.971	0.004	0.004	0.000	0.000	0.000	0.000
56	A	29	LEU	0	-0.069	0.101	28.680	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	30	SER	0	0.107	-0.058	31.919	0.008	0.008	0.000	0.000	0.000	0.000
58	A	30	SER	0	-0.024	0.100	30.855	0.000	0.000	0.000	0.000	0.000	0.000
59	A	31	LYS	0	0.107	-0.064	32.656	0.001	0.001	0.000	0.000	0.000	0.000
60	A	31	LYS	1	0.688	0.942	36.838	0.010	0.010	0.000	0.000	0.000	0.000
61	A	32	LYS	0	0.139	-0.056	35.985	0.000	0.000	0.000	0.000	0.000	0.000
62	A	32	LYS	1	0.857	1.043	34.455	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	33	GLU	0	0.060	-0.087	33.535	0.003	0.003	0.000	0.000	0.000	0.000
64	A	33	GLU	-1	-0.785	-0.687	31.939	0.019	0.019	0.000	0.000	0.000	0.000
65	A	34	LEU	0	0.072	-0.109	35.062	0.004	0.004	0.000	0.000	0.000	0.000
66	A	34	LEU	0	-0.079	0.095	34.148	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	35	GLU	0	0.127	-0.090	36.977	0.000	0.000	0.000	0.000	0.000	0.000
68	A	35	GLU	-1	-0.885	-0.778	39.772	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	36	ARG	0	0.158	-0.055	37.930	0.000	0.000	0.000	0.000	0.000	0.000
70	A	36	ARG	1	0.702	0.951	34.012	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	37	LEU	0	0.024	-0.124	37.667	0.004	0.004	0.000	0.000	0.000	0.000
72	A	37	LEU	0	-0.120	0.084	34.235	0.000	0.000	0.000	0.000	0.000	0.000
73	A	38	LEU	0	0.129	-0.069	38.771	0.001	0.001	0.000	0.000	0.000	0.000
74	A	38	LEU	0	-0.113	0.085	41.542	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	39	GLU	0	0.114	-0.103	42.050	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	39	GLU	-1	-1.039	-0.863	42.743	0.014	0.014	0.000	0.000	0.000	0.000
77	A	40	LEU	0	0.093	-0.085	41.320	0.000	0.000	0.000	0.000	0.000	0.000
78	A	40	LEU	0	-0.137	0.066	39.100	0.001	0.001	0.000	0.000	0.000	0.000
79	A	41	LEU	0	0.095	-0.100	42.514	0.003	0.003	0.000	0.000	0.000	0.000
80	A	41	LEU	0	-0.112	0.097	42.246	0.000	0.000	0.000	0.000	0.000	0.000
81	A	42	ALA	0	0.194	-0.064	43.864	0.001	0.001	0.000	0.000	0.000	0.000
82	A	42	ALA	0	-0.094	0.100	46.959	0.000	0.000	0.000	0.000	0.000	0.000
83	A	43	LEU	0	0.059	-0.087	46.366	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	43	LEU	0	-0.123	0.074	45.739	0.001	0.001	0.000	0.000	0.000	0.000
85	A	44	LEU	0	0.053	-0.099	45.653	0.001	0.001	0.000	0.000	0.000	0.000
86	A	44	LEU	0	-0.115	0.069	42.523	0.001	0.001	0.000	0.000	0.000	0.000
87	A	45	GLU	0	0.086	-0.104	47.029	0.002	0.002	0.000	0.000	0.000	0.000
88	A	45	GLU	-1	-0.981	-0.845	47.081	0.000	0.000	0.000	0.000	0.000	0.000
89	A	46	THR	0	0.104	-0.072	49.345	0.000	0.000	0.000	0.000	0.000	0.000
90	A	46	THR	0	-0.088	0.027	50.759	0.000	0.000	0.000	0.000	0.000	0.000
91	A	47	PHE	0	0.059	-0.057	50.478	0.000	0.000	0.000	0.000	0.000	0.000
92	A	47	PHE	0	-0.166	0.038	49.094	0.001	0.001	0.000	0.000	0.000	0.000
93	A	48	ILE	0	0.112	-0.068	50.890	0.001	0.001	0.000	0.000	0.000	0.000
94	A	48	ILE	0	-0.145	0.055	48.042	0.000	0.000	0.000	0.000	0.000	0.000
95	A	49	GLU	0	0.104	-0.102	52.276	0.001	0.001	0.000	0.000	0.000	0.000
96	A	49	GLU	-1	-1.016	-0.863	53.623	0.003	0.003	0.000	0.000	0.000	0.000
97	A	50	LYS	0	0.056	-0.058	55.043	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	50	LYS	1	0.668	0.920	54.555	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	51	GLU	0	0.018	-0.086	55.550	0.000	0.000	0.000	0.000	0.000	0.000
100	A	51	GLU	-1	-0.949	-0.854	54.887	0.019	0.019	0.000	0.000	0.000	0.000
101	A	52	ASP	0	0.124	-0.047	56.852	0.001	0.001	0.000	0.000	0.000	0.000
102	A	52	ASP	-1	-1.037	-0.880	59.791	0.010	0.010	0.000	0.000	0.000	0.000
103	A	53	LEU	0	0.068	-0.106	54.093	0.000	0.000	0.000	0.000	0.000	0.000
104	A	53	LEU	0	-0.145	0.058	52.589	0.001	0.001	0.000	0.000	0.000	0.000
105	A	54	GLU	0	0.052	-0.163	53.502	0.001	0.001	0.000	0.000	0.000	0.000
106	A	54	GLU	-1	-0.848	-0.772	54.340	0.006	0.006	0.000	0.000	0.000	0.000
107	A	55	GLU	0	0.142	-0.099	53.593	0.000	0.000	0.000	0.000	0.000	0.000
108	A	55	GLU	-1	-0.963	-0.829	57.486	0.005	0.005	0.000	0.000	0.000	0.000
109	A	56	LYS	0	0.040	-0.093	54.127	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	56	LYS	1	0.877	1.087	52.315	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	57	PHE	0	0.093	-0.117	50.065	0.001	0.001	0.000	0.000	0.000	0.000
112	A	57	PHE	0	-0.068	0.121	45.794	0.000	0.000	0.000	0.000	0.000	0.000
113	A	58	GLU	0	0.061	-0.152	49.537	0.000	0.000	0.000	0.000	0.000	0.000
114	A	58	GLU	-1	-0.993	-0.819	51.843	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	59	SER	0	0.008	-0.122	50.871	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	59	SER	0	-0.072	0.058	53.320	0.000	0.000	0.000	0.000	0.000	0.000
117	A	60	PHE	0	0.063	-0.070	48.762	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	60	PHE	0	-0.117	0.076	43.568	0.001	0.001	0.000	0.000	0.000	0.000
119	A	61	ALA	0	0.129	-0.105	46.258	0.001	0.001	0.000	0.000	0.000	0.000
120	A	61	ALA	0	-0.060	0.125	46.901	0.000	0.000	0.000	0.000	0.000	0.000
121	A	62	LYS	0	-0.079	-0.153	46.930	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	62	LYS	1	0.837	1.048	47.457	0.004	0.004	0.000	0.000	0.000	0.000
123	A	63	ALA	0	0.163	-0.083	48.508	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	63	ALA	0	-0.080	0.108	48.551	0.001	0.001	0.000	0.000	0.000	0.000
125	A	64	LEU	0	0.124	-0.087	44.349	0.001	0.001	0.000	0.000	0.000	0.000
126	A	64	LEU	0	-0.101	0.101	41.337	0.000	0.000	0.000	0.000	0.000	0.000
127	A	65	ARG	0	0.067	-0.078	43.603	0.000	0.000	0.000	0.000	0.000	0.000
128	A	65	ARG	1	0.797	1.018	45.508	0.004	0.004	0.000	0.000	0.000	0.000
129	A	66	ILE	0	-0.026	-0.108	45.531	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	66	ILE	0	-0.094	0.050	48.230	0.000	0.000	0.000	0.000	0.000	0.000
131	A	67	ASP	0	0.135	-0.059	44.678	0.000	0.000	0.000	0.000	0.000	0.000
132	A	67	ASP	-1	-0.900	-0.822	43.304	0.021	0.021	0.000	0.000	0.000	0.000
133	A	68	GLU	0	0.018	-0.139	40.787	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	68	GLU	-1	-0.980	-0.833	40.149	0.012	0.012	0.000	0.000	0.000	0.000
135	A	69	GLU	0	0.114	-0.101	38.872	0.000	0.000	0.000	0.000	0.000	0.000
136	A	69	GLU	-1	-0.931	-0.808	39.907	0.036	0.036	0.000	0.000	0.000	0.000
137	A	70	LEU	0	0.081	-0.132	38.830	0.004	0.004	0.000	0.000	0.000	0.000
138	A	70	LEU	0	-0.104	0.118	41.170	0.000	0.000	0.000	0.000	0.000	0.000
139	A	71	GLN	0	0.065	-0.108	38.881	0.001	0.001	0.000	0.000	0.000	0.000
140	A	71	GLN	0	-0.084	0.090	38.366	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	72	GLN	0	0.156	-0.073	34.910	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	72	GLN	0	-0.078	0.108	31.288	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	73	LYS	0	0.118	-0.067	34.552	0.004	0.004	0.000	0.000	0.000	0.000
144	A	73	LYS	1	0.738	1.011	37.906	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	74	ILE	0	0.028	-0.132	36.101	0.005	0.005	0.000	0.000	0.000	0.000
146	A	74	ILE	0	-0.079	0.108	36.853	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	75	GLU	0	0.094	-0.115	33.469	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	75	GLU	-1	-0.846	-0.748	31.576	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	76	SER	0	0.038	-0.093	31.296	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	76	SER	0	-0.084	0.043	32.269	0.003	0.003	0.000	0.000	0.000	0.000
151	A	77	ARG	0	0.092	-0.068	31.932	0.005	0.005	0.000	0.000	0.000	0.000
152	A	77	ARG	1	0.773	1.011	35.313	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	78	LYS	0	0.084	-0.120	33.284	0.003	0.003	0.000	0.000	0.000	0.000
154	A	78	LYS	1	0.749	0.998	32.596	0.000	0.000	0.000	0.000	0.000	0.000
155	A	79	THR	0	0.009	-0.078	29.054	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	79	THR	0	-0.045	0.071	27.062	0.000	0.000	0.000	0.000	0.000	0.000
157	A	80	ASP	0	0.085	-0.113	29.061	0.004	0.004	0.000	0.000	0.000	0.000
158	A	80	ASP	-1	-0.912	-0.822	31.590	0.060	0.060	0.000	0.000	0.000	0.000
159	A	81	ILE	0	0.053	-0.092	31.027	0.006	0.006	0.000	0.000	0.000	0.000
160	A	81	ILE	0	-0.092	0.107	33.433	0.000	0.000	0.000	0.000	0.000	0.000
161	A	82	VAL	0	0.082	-0.110	28.710	0.000	0.000	0.000	0.000	0.000	0.000
162	A	82	VAL	0	-0.110	0.115	26.637	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	83	ILE	0	0.129	-0.083	26.616	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	83	ILE	0	-0.083	0.101	25.371	0.003	0.003	0.000	0.000	0.000	0.000
165	A	84	GLN	0	0.128	-0.090	27.582	0.005	0.005	0.000	0.000	0.000	0.000
166	A	84	GLN	0	-0.110	0.082	31.484	0.003	0.003	0.000	0.000	0.000	0.000
167	A	85	SER	0	-0.010	-0.097	30.433	0.003	0.003	0.000	0.000	0.000	0.000
168	A	85	SER	0	-0.040	0.052	29.991	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	86	MET	0	0.053	-0.119	25.678	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	86	MET	0	-0.109	0.090	23.695	0.006	0.006	0.000	0.000	0.000	0.000
171	A	87	ALA	0	0.108	-0.106	26.586	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	87	ALA	0	-0.065	0.129	27.455	0.002	0.002	0.000	0.000	0.000	0.000
173	A	88	ASN	0	0.075	-0.102	27.583	0.005	0.005	0.000	0.000	0.000	0.000
174	A	88	ASN	0	-0.168	0.045	31.534	0.005	0.005	0.000	0.000	0.000	0.000
175	A	89	ILE	0	0.052	-0.093	28.248	0.001	0.001	0.000	0.000	0.000	0.000
176	A	89	ILE	0	-0.072	0.104	26.613	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	90	LEU	0	-0.008	-0.133	24.784	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	90	LEU	0	-0.078	0.112	21.679	0.001	0.001	0.000	0.000	0.000	0.000
179	A	91	SER	0	0.056	-0.097	25.834	0.006	0.006	0.000	0.000	0.000	0.000
180	A	91	SER	0	-0.029	0.078	29.036	0.002	0.002	0.000	0.000	0.000	0.000
181	A	92	GLY	0	-0.164	-0.152	28.377	-0.004	-0.004	0.000	0.000	0.000	0.000

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