FMO DATABASE

FMODB ID: 372QL

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	OptH
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	-594833.600534
FMO2-HF: Nuclear repulsion	557163.021514
FMO2-HF: Total energy	-37670.57902
FMO2-MP2: Total energy	-37781.083012

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.
-4.644	-1.301	0.023	-1.872	-1.493	0.007

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 : 0.093 / q_NPA : 0.017

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	0.896	1.079	3.313	0.913	1.645	0.041	-0.345	-0.427	0.001
5	A	3	ASP	0	0.108	-0.108	3.808	-2.487	-0.051	-0.019	-1.489	-0.928	0.006
6	A	3	ASP	-1	-1.009	-0.839	7.357	-2.610	-2.610	0.000	0.000	0.000	0.000
7	A	4	TYR	0	0.093	-0.082	6.985	0.321	0.321	0.000	0.000	0.000	0.000
8	A	4	TYR	0	-0.141	0.057	3.818	0.189	0.364	0.001	-0.038	-0.138	0.000
9	A	5	SER	0	-0.018	-0.106	8.789	0.175	0.175	0.000	0.000	0.000	0.000
10	A	5	SER	0	-0.012	0.081	11.090	0.054	0.054	0.000	0.000	0.000	0.000
11	A	6	GLU	0	0.135	-0.102	12.375	0.062	0.062	0.000	0.000	0.000	0.000
12	A	6	GLU	-1	-0.977	-0.869	9.345	-1.122	-1.122	0.000	0.000	0.000	0.000
13	A	7	LEU	0	0.063	-0.088	10.773	0.133	0.133	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.148	0.083	10.006	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	8	GLU	0	-0.013	-0.115	11.808	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	8	GLU	-1	-0.863	-0.806	15.178	-0.224	-0.224	0.000	0.000	0.000	0.000
17	A	9	ILE	0	0.137	-0.069	14.250	0.029	0.029	0.000	0.000	0.000	0.000
18	A	9	ILE	0	-0.135	0.064	12.866	0.007	0.007	0.000	0.000	0.000	0.000
19	A	10	PHE	0	0.046	-0.085	15.626	0.044	0.044	0.000	0.000	0.000	0.000
20	A	10	PHE	0	-0.081	0.062	16.017	0.004	0.004	0.000	0.000	0.000	0.000
21	A	11	GLU	0	0.051	-0.104	18.562	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	11	GLU	-1	-1.031	-0.850	20.873	-0.133	-0.133	0.000	0.000	0.000	0.000
23	A	12	GLY	0	0.073	-0.059	20.829	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	13	ASN	0	0.096	-0.049	21.659	0.019	0.019	0.000	0.000	0.000	0.000
25	A	13	ASN	0	-0.073	0.132	25.132	0.012	0.012	0.000	0.000	0.000	0.000
26	A	14	PRO	0	0.005	-0.108	24.540	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	15	LEU	0	0.074	-0.039	25.553	0.002	0.002	0.000	0.000	0.000	0.000
28	A	15	LEU	0	-0.036	0.131	29.378	0.002	0.002	0.000	0.000	0.000	0.000
29	A	16	ASP	0	0.131	-0.097	25.752	0.008	0.008	0.000	0.000	0.000	0.000
30	A	16	ASP	-1	-0.969	-0.820	24.887	-0.130	-0.130	0.000	0.000	0.000	0.000
31	A	17	LYS	0	0.091	-0.102	23.222	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	17	LYS	1	0.779	1.024	18.978	0.166	0.166	0.000	0.000	0.000	0.000
33	A	18	TRP	0	0.096	-0.092	24.148	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	18	TRP	0	-0.099	0.071	27.998	0.000	0.000	0.000	0.000	0.000	0.000
35	A	19	ASN	0	0.097	-0.072	27.281	0.006	0.006	0.000	0.000	0.000	0.000
36	A	19	ASN	0	-0.104	0.078	28.209	0.009	0.009	0.000	0.000	0.000	0.000
37	A	20	ASP	0	0.084	-0.132	24.424	0.008	0.008	0.000	0.000	0.000	0.000
38	A	20	ASP	-1	-0.978	-0.839	23.271	-0.178	-0.178	0.000	0.000	0.000	0.000
39	A	21	ILE	0	-0.015	-0.108	25.395	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	21	ILE	0	-0.067	0.099	22.238	0.002	0.002	0.000	0.000	0.000	0.000
41	A	22	ILE	0	0.050	-0.122	26.002	0.004	0.004	0.000	0.000	0.000	0.000
42	A	22	ILE	0	-0.069	0.101	29.393	0.001	0.001	0.000	0.000	0.000	0.000
43	A	23	PHE	0	-0.006	-0.110	29.068	0.009	0.009	0.000	0.000	0.000	0.000
44	A	23	PHE	0	-0.109	0.073	29.298	0.000	0.000	0.000	0.000	0.000	0.000
45	A	24	HIS	0	0.046	-0.130	25.849	0.000	0.000	0.000	0.000	0.000	0.000
46	A	24	HIS	0	-0.077	0.124	23.935	0.005	0.005	0.000	0.000	0.000	0.000
47	A	25	ALA	0	0.106	-0.085	26.931	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	25	ALA	0	-0.030	0.110	27.396	0.003	0.003	0.000	0.000	0.000	0.000
49	A	26	SER	0	0.071	-0.073	27.911	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	26	SER	0	-0.072	0.054	30.028	0.002	0.002	0.000	0.000	0.000	0.000
51	A	27	LYS	0	0.057	-0.112	30.518	0.004	0.004	0.000	0.000	0.000	0.000
52	A	27	LYS	1	0.912	1.091	31.826	0.097	0.097	0.000	0.000	0.000	0.000
53	A	28	LYS	0	0.106	-0.071	33.789	0.002	0.002	0.000	0.000	0.000	0.000
54	A	28	LYS	1	0.863	1.059	34.276	0.023	0.023	0.000	0.000	0.000	0.000
55	A	29	LEU	0	-0.020	-0.143	31.777	0.005	0.005	0.000	0.000	0.000	0.000
56	A	29	LEU	0	-0.071	0.117	29.526	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	30	SER	0	0.131	-0.046	32.736	0.008	0.008	0.000	0.000	0.000	0.000
58	A	30	SER	0	0.003	0.102	31.708	0.000	0.000	0.000	0.000	0.000	0.000
59	A	31	LYS	0	0.110	-0.078	33.298	0.002	0.002	0.000	0.000	0.000	0.000
60	A	31	LYS	1	0.749	1.011	37.418	0.035	0.035	0.000	0.000	0.000	0.000
61	A	32	LYS	0	0.142	-0.051	36.503	0.002	0.002	0.000	0.000	0.000	0.000
62	A	32	LYS	1	0.847	1.035	35.515	0.006	0.006	0.000	0.000	0.000	0.000
63	A	33	GLU	0	0.020	-0.107	34.136	0.005	0.005	0.000	0.000	0.000	0.000
64	A	33	GLU	-1	-0.761	-0.731	32.581	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	34	LEU	0	0.043	-0.117	35.649	0.004	0.004	0.000	0.000	0.000	0.000
66	A	34	LEU	0	-0.075	0.111	34.742	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	35	GLU	0	0.142	-0.097	37.492	0.001	0.001	0.000	0.000	0.000	0.000
68	A	35	GLU	-1	-0.943	-0.816	40.515	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	36	ARG	0	0.115	-0.076	38.716	0.002	0.002	0.000	0.000	0.000	0.000
70	A	36	ARG	1	0.718	0.965	34.721	0.008	0.008	0.000	0.000	0.000	0.000
71	A	37	LEU	0	0.022	-0.108	38.244	0.005	0.005	0.000	0.000	0.000	0.000
72	A	37	LEU	0	-0.101	0.079	34.848	0.000	0.000	0.000	0.000	0.000	0.000
73	A	38	LEU	0	0.132	-0.072	39.384	0.002	0.002	0.000	0.000	0.000	0.000
74	A	38	LEU	0	-0.101	0.100	42.208	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	39	GLU	0	0.093	-0.105	42.548	0.000	0.000	0.000	0.000	0.000	0.000
76	A	39	GLU	-1	-1.014	-0.857	43.605	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	40	LEU	0	0.099	-0.089	42.014	0.002	0.002	0.000	0.000	0.000	0.000
78	A	40	LEU	0	-0.135	0.071	39.814	0.001	0.001	0.000	0.000	0.000	0.000
79	A	41	LEU	0	0.098	-0.104	42.967	0.003	0.003	0.000	0.000	0.000	0.000
80	A	41	LEU	0	-0.087	0.105	42.364	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	42	ALA	0	0.151	-0.067	44.278	0.001	0.001	0.000	0.000	0.000	0.000
82	A	42	ALA	0	-0.074	0.097	47.612	0.000	0.000	0.000	0.000	0.000	0.000
83	A	43	LEU	0	0.059	-0.102	46.764	0.000	0.000	0.000	0.000	0.000	0.000
84	A	43	LEU	0	-0.139	0.080	46.078	0.001	0.001	0.000	0.000	0.000	0.000
85	A	44	LEU	0	0.053	-0.104	46.032	0.002	0.002	0.000	0.000	0.000	0.000
86	A	44	LEU	0	-0.106	0.072	42.812	0.000	0.000	0.000	0.000	0.000	0.000
87	A	45	GLU	0	0.086	-0.105	47.386	0.002	0.002	0.000	0.000	0.000	0.000
88	A	45	GLU	-1	-1.007	-0.840	47.236	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	46	THR	0	0.157	-0.068	49.609	0.000	0.000	0.000	0.000	0.000	0.000
90	A	46	THR	0	-0.113	0.041	51.178	0.000	0.000	0.000	0.000	0.000	0.000
91	A	47	PHE	0	0.072	-0.089	50.940	0.001	0.001	0.000	0.000	0.000	0.000
92	A	47	PHE	0	-0.153	0.047	50.169	0.001	0.001	0.000	0.000	0.000	0.000
93	A	48	ILE	0	0.071	-0.079	51.247	0.002	0.002	0.000	0.000	0.000	0.000
94	A	48	ILE	0	-0.110	0.074	48.452	0.000	0.000	0.000	0.000	0.000	0.000
95	A	49	GLU	0	0.084	-0.108	52.523	0.001	0.001	0.000	0.000	0.000	0.000
96	A	49	GLU	-1	-1.022	-0.843	54.150	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	50	LYS	0	0.123	-0.027	55.480	0.000	0.000	0.000	0.000	0.000	0.000
98	A	50	LYS	1	0.736	0.976	54.972	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	51	GLU	0	0.001	-0.133	55.399	0.001	0.001	0.000	0.000	0.000	0.000
100	A	51	GLU	-1	-1.011	-0.873	54.495	0.005	0.005	0.000	0.000	0.000	0.000
101	A	52	ASP	0	0.123	-0.084	56.757	0.001	0.001	0.000	0.000	0.000	0.000
102	A	52	ASP	-1	-1.053	-0.866	59.649	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	53	LEU	0	0.027	-0.129	54.294	0.000	0.000	0.000	0.000	0.000	0.000
104	A	53	LEU	0	-0.166	0.056	52.985	0.000	0.000	0.000	0.000	0.000	0.000
105	A	54	GLU	0	0.086	-0.151	53.905	0.000	0.000	0.000	0.000	0.000	0.000
106	A	54	GLU	-1	-0.856	-0.764	55.110	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	55	GLU	0	0.114	-0.100	54.110	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	55	GLU	-1	-0.980	-0.837	57.754	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	56	LYS	0	0.037	-0.122	54.379	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	56	LYS	1	0.872	1.082	53.282	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	57	PHE	0	0.075	-0.118	50.388	0.001	0.001	0.000	0.000	0.000	0.000
112	A	57	PHE	0	-0.028	0.111	45.782	0.000	0.000	0.000	0.000	0.000	0.000
113	A	58	GLU	0	0.060	-0.126	49.925	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	58	GLU	-1	-0.979	-0.810	52.640	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	59	SER	0	-0.011	-0.102	51.453	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	59	SER	0	-0.053	0.058	53.434	0.000	0.000	0.000	0.000	0.000	0.000
117	A	60	PHE	0	0.090	-0.067	49.111	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	60	PHE	0	-0.116	0.071	43.876	0.001	0.001	0.000	0.000	0.000	0.000
119	A	61	ALA	0	0.054	-0.140	46.480	0.001	0.001	0.000	0.000	0.000	0.000
120	A	61	ALA	0	-0.048	0.142	47.066	0.000	0.000	0.000	0.000	0.000	0.000
121	A	62	LYS	0	-0.058	-0.196	47.019	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	62	LYS	1	0.850	1.108	47.863	0.021	0.021	0.000	0.000	0.000	0.000
123	A	63	ALA	0	0.032	-0.122	48.968	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	63	ALA	0	-0.054	0.109	49.026	0.001	0.001	0.000	0.000	0.000	0.000
125	A	64	LEU	0	0.096	-0.121	44.484	0.002	0.002	0.000	0.000	0.000	0.000
126	A	64	LEU	0	-0.087	0.132	41.190	0.000	0.000	0.000	0.000	0.000	0.000
127	A	65	ARG	0	0.148	-0.042	43.984	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	65	ARG	1	0.776	0.991	45.817	0.020	0.020	0.000	0.000	0.000	0.000
129	A	66	ILE	0	0.004	-0.100	44.848	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	66	ILE	0	-0.069	0.045	48.210	0.000	0.000	0.000	0.000	0.000	0.000
131	A	67	ASP	0	0.123	-0.037	45.055	0.001	0.001	0.000	0.000	0.000	0.000
132	A	67	ASP	-1	-0.887	-0.812	43.933	0.000	0.000	0.000	0.000	0.000	0.000
133	A	68	GLU	0	0.020	-0.123	41.160	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	68	GLU	-1	-0.981	-0.849	40.640	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	69	GLU	0	0.105	-0.128	39.342	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	69	GLU	-1	-1.000	-0.833	40.546	0.013	0.013	0.000	0.000	0.000	0.000
137	A	70	LEU	0	0.055	-0.149	39.504	0.003	0.003	0.000	0.000	0.000	0.000
138	A	70	LEU	0	-0.079	0.132	41.716	0.000	0.000	0.000	0.000	0.000	0.000
139	A	71	GLN	0	0.066	-0.118	39.244	0.000	0.000	0.000	0.000	0.000	0.000
140	A	71	GLN	0	-0.096	0.081	38.803	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	72	GLN	0	0.134	-0.081	35.299	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	72	GLN	0	-0.079	0.113	31.923	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	73	LYS	0	0.086	-0.095	34.884	0.002	0.002	0.000	0.000	0.000	0.000
144	A	73	LYS	1	0.829	1.059	38.125	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	74	ILE	0	-0.009	-0.125	36.239	0.004	0.004	0.000	0.000	0.000	0.000
146	A	74	ILE	0	-0.034	0.099	37.025	0.000	0.000	0.000	0.000	0.000	0.000
147	A	75	GLU	0	0.103	-0.113	33.908	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	75	GLU	-1	-0.958	-0.816	32.476	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	76	SER	0	0.026	-0.121	31.628	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	76	SER	0	-0.016	0.079	32.647	0.004	0.004	0.000	0.000	0.000	0.000
151	A	77	ARG	0	0.130	-0.079	32.240	0.004	0.004	0.000	0.000	0.000	0.000
152	A	77	ARG	1	0.815	1.076	36.198	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	78	LYS	0	0.028	-0.109	33.385	0.003	0.003	0.000	0.000	0.000	0.000
154	A	78	LYS	1	0.841	1.070	32.879	0.038	0.038	0.000	0.000	0.000	0.000
155	A	79	THR	0	0.013	-0.078	29.246	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	79	THR	0	-0.033	0.082	27.392	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	80	ASP	0	0.092	-0.120	29.195	0.000	0.000	0.000	0.000	0.000	0.000
158	A	80	ASP	-1	-0.940	-0.834	31.507	0.022	0.022	0.000	0.000	0.000	0.000
159	A	81	ILE	0	0.048	-0.125	31.056	0.005	0.005	0.000	0.000	0.000	0.000
160	A	81	ILE	0	-0.103	0.109	33.597	0.000	0.000	0.000	0.000	0.000	0.000
161	A	82	VAL	0	0.082	-0.105	29.024	0.001	0.001	0.000	0.000	0.000	0.000
162	A	82	VAL	0	-0.086	0.126	26.989	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	83	ILE	0	0.083	-0.077	26.926	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	83	ILE	0	-0.055	0.095	25.642	0.002	0.002	0.000	0.000	0.000	0.000
165	A	84	GLN	0	0.114	-0.092	27.880	0.004	0.004	0.000	0.000	0.000	0.000
166	A	84	GLN	0	-0.102	0.080	32.314	0.001	0.001	0.000	0.000	0.000	0.000
167	A	85	SER	0	-0.015	-0.085	30.872	0.004	0.004	0.000	0.000	0.000	0.000
168	A	85	SER	0	-0.044	0.068	30.037	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	86	MET	0	0.012	-0.140	26.196	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	86	MET	0	-0.081	0.102	23.618	0.002	0.002	0.000	0.000	0.000	0.000
171	A	87	ALA	0	0.119	-0.096	26.844	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	87	ALA	0	-0.044	0.134	27.681	0.003	0.003	0.000	0.000	0.000	0.000
173	A	88	ASN	0	0.087	-0.094	27.845	0.007	0.007	0.000	0.000	0.000	0.000
174	A	88	ASN	0	-0.147	0.061	31.929	0.006	0.006	0.000	0.000	0.000	0.000
175	A	89	ILE	0	0.018	-0.107	28.823	0.005	0.005	0.000	0.000	0.000	0.000
176	A	89	ILE	0	-0.051	0.103	27.163	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	90	LEU	0	0.010	-0.144	25.497	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	90	LEU	0	-0.098	0.115	22.480	0.000	0.000	0.000	0.000	0.000	0.000
179	A	91	SER	0	0.036	-0.067	26.405	0.005	0.005	0.000	0.000	0.000	0.000
180	A	91	SER	0	-0.108	0.042	29.954	0.002	0.002	0.000	0.000	0.000	0.000
181	A	92	GLY	0	-0.090	-0.127	29.079	0.001	0.001	0.000	0.000	0.000	0.000

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