FMO DATABASE

FMODB ID: N2R1Q

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	OptHSide
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	-594678.348529
FMO2-HF: Nuclear repulsion	557005.752336
FMO2-HF: Total energy	-37672.596193
FMO2-MP2: Total energy	-37783.011751

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.
-4.255	-1.202	-0.014	-1.684	-1.355	0.006

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 : 0.127 / q_NPA : 0.039

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	0.839	1.023	3.775	1.064	1.599	0.007	-0.245	-0.296	0.000
5	A	3	ASP	0	0.078	-0.090	3.808	-2.280	0.087	-0.021	-1.415	-0.932	0.006
6	A	3	ASP	-1	-1.000	-0.843	7.442	-2.572	-2.572	0.000	0.000	0.000	0.000
7	A	4	TYR	0	0.102	-0.074	7.110	0.323	0.323	0.000	0.000	0.000	0.000
8	A	4	TYR	0	-0.127	0.068	3.941	0.115	0.266	0.000	-0.024	-0.127	0.000
9	A	5	SER	0	0.015	-0.097	8.802	0.161	0.161	0.000	0.000	0.000	0.000
10	A	5	SER	0	-0.022	0.066	11.767	0.004	0.004	0.000	0.000	0.000	0.000
11	A	6	GLU	0	0.087	-0.120	12.263	0.049	0.049	0.000	0.000	0.000	0.000
12	A	6	GLU	-1	-0.894	-0.827	9.289	-1.026	-1.026	0.000	0.000	0.000	0.000
13	A	7	LEU	0	0.068	-0.084	10.801	0.121	0.121	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.142	0.089	10.021	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	8	GLU	0	-0.016	-0.115	11.803	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	8	GLU	-1	-0.841	-0.789	14.939	-0.194	-0.194	0.000	0.000	0.000	0.000
17	A	9	ILE	0	0.116	-0.053	14.254	0.025	0.025	0.000	0.000	0.000	0.000
18	A	9	ILE	0	-0.131	0.060	12.742	0.008	0.008	0.000	0.000	0.000	0.000
19	A	10	PHE	0	0.049	-0.090	15.627	0.040	0.040	0.000	0.000	0.000	0.000
20	A	10	PHE	0	-0.089	0.051	15.436	0.005	0.005	0.000	0.000	0.000	0.000
21	A	11	GLU	0	0.097	-0.088	18.568	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	11	GLU	-1	-1.038	-0.848	21.105	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	12	GLY	0	0.050	-0.079	20.831	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	13	ASN	0	0.093	-0.049	21.658	0.016	0.016	0.000	0.000	0.000	0.000
25	A	13	ASN	0	-0.124	0.103	25.068	0.012	0.012	0.000	0.000	0.000	0.000
26	A	14	PRO	0	0.012	-0.109	24.534	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	15	LEU	0	0.064	-0.021	25.545	0.002	0.002	0.000	0.000	0.000	0.000
28	A	15	LEU	0	-0.031	0.129	29.355	0.001	0.001	0.000	0.000	0.000	0.000
29	A	16	ASP	0	0.129	-0.103	25.759	0.006	0.006	0.000	0.000	0.000	0.000
30	A	16	ASP	-1	-0.927	-0.799	24.910	-0.113	-0.113	0.000	0.000	0.000	0.000
31	A	17	LYS	0	0.099	-0.076	23.062	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	17	LYS	1	0.745	0.992	18.575	0.163	0.163	0.000	0.000	0.000	0.000
33	A	18	TRP	0	0.119	-0.092	24.137	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	18	TRP	0	-0.092	0.066	27.979	0.000	0.000	0.000	0.000	0.000	0.000
35	A	19	ASN	0	0.107	-0.060	27.268	0.005	0.005	0.000	0.000	0.000	0.000
36	A	19	ASN	0	-0.109	0.067	27.959	0.007	0.007	0.000	0.000	0.000	0.000
37	A	20	ASP	0	0.045	-0.130	24.411	0.006	0.006	0.000	0.000	0.000	0.000
38	A	20	ASP	-1	-0.949	-0.824	23.424	-0.163	-0.163	0.000	0.000	0.000	0.000
39	A	21	ILE	0	0.022	-0.091	25.398	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	21	ILE	0	-0.083	0.094	22.036	0.002	0.002	0.000	0.000	0.000	0.000
41	A	22	ILE	0	0.083	-0.118	25.986	0.003	0.003	0.000	0.000	0.000	0.000
42	A	22	ILE	0	-0.114	0.110	29.660	0.001	0.001	0.000	0.000	0.000	0.000
43	A	23	PHE	0	0.039	-0.126	29.057	0.008	0.008	0.000	0.000	0.000	0.000
44	A	23	PHE	0	-0.105	0.088	29.318	0.000	0.000	0.000	0.000	0.000	0.000
45	A	24	HIS	0	0.027	-0.117	25.811	0.000	0.000	0.000	0.000	0.000	0.000
46	A	24	HIS	0	-0.109	0.085	24.000	0.002	0.002	0.000	0.000	0.000	0.000
47	A	25	ALA	0	0.117	-0.080	26.883	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	25	ALA	0	-0.036	0.108	27.278	0.003	0.003	0.000	0.000	0.000	0.000
49	A	26	SER	0	0.085	-0.074	27.870	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	26	SER	0	-0.063	0.052	29.873	0.002	0.002	0.000	0.000	0.000	0.000
51	A	27	LYS	0	0.056	-0.094	30.473	0.005	0.005	0.000	0.000	0.000	0.000
52	A	27	LYS	1	0.864	1.068	31.037	0.088	0.088	0.000	0.000	0.000	0.000
53	A	28	LYS	0	0.103	-0.067	33.764	0.002	0.002	0.000	0.000	0.000	0.000
54	A	28	LYS	1	0.863	1.048	34.261	0.015	0.015	0.000	0.000	0.000	0.000
55	A	29	LEU	0	-0.013	-0.141	31.727	0.005	0.005	0.000	0.000	0.000	0.000
56	A	29	LEU	0	-0.060	0.111	29.515	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	30	SER	0	0.138	-0.044	32.647	0.008	0.008	0.000	0.000	0.000	0.000
58	A	30	SER	0	-0.003	0.113	31.560	0.000	0.000	0.000	0.000	0.000	0.000
59	A	31	LYS	0	0.079	-0.087	33.265	0.002	0.002	0.000	0.000	0.000	0.000
60	A	31	LYS	1	0.696	0.959	37.466	0.025	0.025	0.000	0.000	0.000	0.000
61	A	32	LYS	0	0.145	-0.059	36.474	0.001	0.001	0.000	0.000	0.000	0.000
62	A	32	LYS	1	0.850	1.040	35.537	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	33	GLU	0	0.027	-0.095	34.109	0.004	0.004	0.000	0.000	0.000	0.000
64	A	33	GLU	-1	-0.787	-0.702	32.489	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	34	LEU	0	0.066	-0.117	35.629	0.004	0.004	0.000	0.000	0.000	0.000
66	A	34	LEU	0	-0.067	0.105	34.469	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	35	GLU	0	0.142	-0.087	37.474	0.000	0.000	0.000	0.000	0.000	0.000
68	A	35	GLU	-1	-0.890	-0.783	40.551	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	36	ARG	0	0.156	-0.046	38.748	0.001	0.001	0.000	0.000	0.000	0.000
70	A	36	ARG	1	0.708	0.962	34.458	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	37	LEU	0	0.012	-0.127	38.197	0.004	0.004	0.000	0.000	0.000	0.000
72	A	37	LEU	0	-0.111	0.082	34.739	0.000	0.000	0.000	0.000	0.000	0.000
73	A	38	LEU	0	0.134	-0.069	39.366	0.002	0.002	0.000	0.000	0.000	0.000
74	A	38	LEU	0	-0.104	0.091	42.003	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	39	GLU	0	0.096	-0.106	42.532	0.000	0.000	0.000	0.000	0.000	0.000
76	A	39	GLU	-1	-1.027	-0.859	43.602	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	40	LEU	0	0.097	-0.080	41.982	0.001	0.001	0.000	0.000	0.000	0.000
78	A	40	LEU	0	-0.138	0.066	39.772	0.001	0.001	0.000	0.000	0.000	0.000
79	A	41	LEU	0	0.104	-0.099	42.950	0.003	0.003	0.000	0.000	0.000	0.000
80	A	41	LEU	0	-0.091	0.102	42.593	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	42	ALA	0	0.176	-0.065	44.262	0.001	0.001	0.000	0.000	0.000	0.000
82	A	42	ALA	0	-0.094	0.097	47.527	0.000	0.000	0.000	0.000	0.000	0.000
83	A	43	LEU	0	0.044	-0.081	46.743	0.000	0.000	0.000	0.000	0.000	0.000
84	A	43	LEU	0	-0.131	0.066	46.320	0.001	0.001	0.000	0.000	0.000	0.000
85	A	44	LEU	0	0.064	-0.106	46.000	0.002	0.002	0.000	0.000	0.000	0.000
86	A	44	LEU	0	-0.109	0.068	42.812	0.000	0.000	0.000	0.000	0.000	0.000
87	A	45	GLU	0	0.083	-0.109	47.370	0.002	0.002	0.000	0.000	0.000	0.000
88	A	45	GLU	-1	-0.995	-0.842	47.195	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	46	THR	0	0.117	-0.068	49.595	0.000	0.000	0.000	0.000	0.000	0.000
90	A	46	THR	0	-0.094	0.026	51.127	0.000	0.000	0.000	0.000	0.000	0.000
91	A	47	PHE	0	0.065	-0.061	50.925	0.000	0.000	0.000	0.000	0.000	0.000
92	A	47	PHE	0	-0.164	0.041	49.818	0.001	0.001	0.000	0.000	0.000	0.000
93	A	48	ILE	0	0.098	-0.071	51.227	0.001	0.001	0.000	0.000	0.000	0.000
94	A	48	ILE	0	-0.122	0.067	48.249	0.000	0.000	0.000	0.000	0.000	0.000
95	A	49	GLU	0	0.083	-0.107	52.509	0.001	0.001	0.000	0.000	0.000	0.000
96	A	49	GLU	-1	-0.988	-0.855	53.900	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	50	LYS	0	0.128	-0.005	55.461	0.000	0.000	0.000	0.000	0.000	0.000
98	A	50	LYS	1	0.672	0.918	55.149	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	51	GLU	0	-0.018	-0.099	55.409	0.001	0.001	0.000	0.000	0.000	0.000
100	A	51	GLU	-1	-0.960	-0.857	54.675	0.009	0.009	0.000	0.000	0.000	0.000
101	A	52	ASP	0	0.077	-0.084	56.742	0.001	0.001	0.000	0.000	0.000	0.000
102	A	52	ASP	-1	-1.028	-0.876	59.661	0.001	0.001	0.000	0.000	0.000	0.000
103	A	53	LEU	0	0.064	-0.112	54.285	0.000	0.000	0.000	0.000	0.000	0.000
104	A	53	LEU	0	-0.162	0.043	53.063	0.000	0.000	0.000	0.000	0.000	0.000
105	A	54	GLU	0	0.067	-0.180	53.884	0.000	0.000	0.000	0.000	0.000	0.000
106	A	54	GLU	-1	-0.812	-0.763	54.788	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	55	GLU	0	0.081	-0.078	54.100	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	55	GLU	-1	-0.975	-0.840	57.754	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	56	LYS	0	0.066	-0.095	54.370	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	56	LYS	1	0.871	1.082	53.052	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	57	PHE	0	0.074	-0.129	50.367	0.001	0.001	0.000	0.000	0.000	0.000
112	A	57	PHE	0	-0.052	0.119	45.939	0.000	0.000	0.000	0.000	0.000	0.000
113	A	58	GLU	0	0.075	-0.140	49.917	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	58	GLU	-1	-0.976	-0.805	52.365	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	59	SER	0	-0.029	-0.105	51.447	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	59	SER	0	-0.076	0.048	53.394	0.000	0.000	0.000	0.000	0.000	0.000
117	A	60	PHE	0	0.101	-0.068	49.141	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	60	PHE	0	-0.118	0.072	43.971	0.001	0.001	0.000	0.000	0.000	0.000
119	A	61	ALA	0	0.062	-0.128	46.475	0.001	0.001	0.000	0.000	0.000	0.000
120	A	61	ALA	0	-0.050	0.128	47.053	0.000	0.000	0.000	0.000	0.000	0.000
121	A	62	LYS	0	-0.090	-0.183	47.014	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	62	LYS	1	0.915	1.093	47.431	0.017	0.017	0.000	0.000	0.000	0.000
123	A	63	ALA	0	0.034	-0.112	48.963	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	63	ALA	0	-0.076	0.108	49.067	0.001	0.001	0.000	0.000	0.000	0.000
125	A	64	LEU	0	0.109	-0.106	44.573	0.002	0.002	0.000	0.000	0.000	0.000
126	A	64	LEU	0	-0.096	0.108	41.421	0.000	0.000	0.000	0.000	0.000	0.000
127	A	65	ARG	0	0.130	-0.055	43.981	0.000	0.000	0.000	0.000	0.000	0.000
128	A	65	ARG	1	0.798	1.013	45.589	0.016	0.016	0.000	0.000	0.000	0.000
129	A	66	ILE	0	0.000	-0.098	44.848	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	66	ILE	0	-0.085	0.052	48.335	0.000	0.000	0.000	0.000	0.000	0.000
131	A	67	ASP	0	0.128	-0.038	45.052	0.000	0.000	0.000	0.000	0.000	0.000
132	A	67	ASP	-1	-0.884	-0.816	43.744	0.005	0.005	0.000	0.000	0.000	0.000
133	A	68	GLU	0	0.008	-0.152	41.157	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	68	GLU	-1	-0.985	-0.835	40.537	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	69	GLU	0	0.113	-0.118	39.329	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	69	GLU	-1	-0.917	-0.796	40.438	0.019	0.019	0.000	0.000	0.000	0.000
137	A	70	LEU	0	0.077	-0.132	39.499	0.004	0.004	0.000	0.000	0.000	0.000
138	A	70	LEU	0	-0.095	0.118	41.556	0.000	0.000	0.000	0.000	0.000	0.000
139	A	71	GLN	0	0.036	-0.107	39.240	0.001	0.001	0.000	0.000	0.000	0.000
140	A	71	GLN	0	-0.076	0.083	38.702	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	72	GLN	0	0.145	-0.077	35.302	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	72	GLN	0	-0.072	0.110	31.733	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	73	LYS	0	0.122	-0.069	34.878	0.002	0.002	0.000	0.000	0.000	0.000
144	A	73	LYS	1	0.735	1.009	38.106	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	74	ILE	0	0.049	-0.133	36.231	0.004	0.004	0.000	0.000	0.000	0.000
146	A	74	ILE	0	-0.072	0.109	36.828	0.000	0.000	0.000	0.000	0.000	0.000
147	A	75	GLU	0	0.078	-0.120	33.934	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	75	GLU	-1	-0.870	-0.761	32.110	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	76	SER	0	0.014	-0.113	31.621	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	76	SER	0	-0.054	0.065	32.456	0.003	0.003	0.000	0.000	0.000	0.000
151	A	77	ARG	0	0.117	-0.069	32.229	0.004	0.004	0.000	0.000	0.000	0.000
152	A	77	ARG	1	0.766	1.027	35.675	-0.023	-0.023	0.000	0.000	0.000	0.000
153	A	78	LYS	0	0.059	-0.124	33.374	0.003	0.003	0.000	0.000	0.000	0.000
154	A	78	LYS	1	0.763	1.015	32.773	0.024	0.024	0.000	0.000	0.000	0.000
155	A	79	THR	0	0.018	-0.085	29.251	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	79	THR	0	-0.039	0.083	27.196	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	80	ASP	0	0.067	-0.127	29.182	0.001	0.001	0.000	0.000	0.000	0.000
158	A	80	ASP	-1	-0.880	-0.823	31.807	0.032	0.032	0.000	0.000	0.000	0.000
159	A	81	ILE	0	0.046	-0.082	31.040	0.005	0.005	0.000	0.000	0.000	0.000
160	A	81	ILE	0	-0.096	0.109	33.667	0.000	0.000	0.000	0.000	0.000	0.000
161	A	82	VAL	0	0.098	-0.111	29.038	0.001	0.001	0.000	0.000	0.000	0.000
162	A	82	VAL	0	-0.112	0.116	26.965	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	83	ILE	0	0.108	-0.081	26.917	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	83	ILE	0	-0.079	0.100	25.551	0.002	0.002	0.000	0.000	0.000	0.000
165	A	84	GLN	0	0.123	-0.082	27.863	0.005	0.005	0.000	0.000	0.000	0.000
166	A	84	GLN	0	-0.111	0.078	32.236	0.002	0.002	0.000	0.000	0.000	0.000
167	A	85	SER	0	0.000	-0.087	30.853	0.004	0.004	0.000	0.000	0.000	0.000
168	A	85	SER	0	-0.053	0.046	30.201	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	86	MET	0	0.038	-0.144	26.176	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	86	MET	0	-0.084	0.101	23.957	0.003	0.003	0.000	0.000	0.000	0.000
171	A	87	ALA	0	0.115	-0.096	26.834	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	87	ALA	0	-0.054	0.134	27.687	0.002	0.002	0.000	0.000	0.000	0.000
173	A	88	ASN	0	0.066	-0.108	27.842	0.007	0.007	0.000	0.000	0.000	0.000
174	A	88	ASN	0	-0.153	0.048	31.862	0.005	0.005	0.000	0.000	0.000	0.000
175	A	89	ILE	0	0.045	-0.086	28.868	0.004	0.004	0.000	0.000	0.000	0.000
176	A	89	ILE	0	-0.058	0.106	27.302	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	90	LEU	0	0.005	-0.132	25.414	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	90	LEU	0	-0.074	0.107	22.212	0.001	0.001	0.000	0.000	0.000	0.000
179	A	91	SER	0	0.005	-0.067	26.390	0.005	0.005	0.000	0.000	0.000	0.000
180	A	91	SER	0	-0.081	0.051	29.805	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	92	GLY	0	-0.116	-0.152	29.149	-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)