FMO DATABASE

FMODB ID: 7MR1K

Calculation Name: 1A9N-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A9N

Chain ID: B

ChEMBL ID:

UniProt ID: P09661

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	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-717182.647299
FMO2-HF: Nuclear repulsion	678797.579466
FMO2-HF: Total energy	-38385.067833
FMO2-MP2: Total energy	-38495.151368

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(B:6:ILE)

Summations of interaction energy for fragment #1(B:6:ILE)

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.
-0.095000000000003	2.362	-0.017	-1.314	-1.125	0.007

Interaction energy analysis for fragmet #1(B:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.152 / q_NPA : 0.005

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	B	7	ARG	1	0.939	1.083	3.987	-2.532	-2.131	0.002	-0.200	-0.204	0.001
5	B	8	PRO	0	0.006	-0.071	3.806	-2.950	-1.296	-0.015	-1.004	-0.636	0.006
6	B	9	ASN	0	0.115	0.022	6.734	0.669	0.669	0.000	0.000	0.000	0.000
7	B	9	ASN	0	-0.105	0.101	6.213	0.248	0.248	0.000	0.000	0.000	0.000
8	B	10	HIS	0	0.168	-0.115	8.176	-0.158	-0.158	0.000	0.000	0.000	0.000
9	B	10	HIS	0	-0.107	0.085	11.933	0.066	0.066	0.000	0.000	0.000	0.000
10	B	11	THR	0	-0.030	-0.069	10.268	0.066	0.066	0.000	0.000	0.000	0.000
11	B	11	THR	0	0.017	0.100	10.209	0.080	0.080	0.000	0.000	0.000	0.000
12	B	12	ILE	0	0.042	-0.114	8.735	-0.416	-0.416	0.000	0.000	0.000	0.000
13	B	12	ILE	0	-0.061	0.155	9.250	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	13	TYR	0	0.122	-0.102	8.797	0.408	0.408	0.000	0.000	0.000	0.000
15	B	13	TYR	0	-0.173	0.044	8.125	0.001	0.001	0.000	0.000	0.000	0.000
16	B	14	ILE	0	0.123	-0.087	10.062	-0.286	-0.286	0.000	0.000	0.000	0.000
17	B	14	ILE	0	-0.072	0.100	12.997	0.033	0.033	0.000	0.000	0.000	0.000
18	B	15	ASN	0	0.076	-0.086	12.795	0.095	0.095	0.000	0.000	0.000	0.000
19	B	15	ASN	0	-0.083	0.092	12.273	0.001	0.001	0.000	0.000	0.000	0.000
20	B	16	ASN	0	0.061	-0.094	14.407	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	16	ASN	0	-0.131	0.048	16.221	0.029	0.029	0.000	0.000	0.000	0.000
22	B	17	MET	0	0.120	-0.110	17.446	0.036	0.036	0.000	0.000	0.000	0.000
23	B	17	MET	0	-0.119	0.143	17.178	0.008	0.008	0.000	0.000	0.000	0.000
24	B	18	ASN	0	0.062	-0.102	19.626	0.013	0.013	0.000	0.000	0.000	0.000
25	B	18	ASN	0	-0.089	0.098	24.088	0.009	0.009	0.000	0.000	0.000	0.000
26	B	19	ASP	0	0.056	-0.139	23.369	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	19	ASP	-1	-0.931	-0.829	22.649	-0.334	-0.334	0.000	0.000	0.000	0.000
28	B	20	LYS	0	0.090	-0.118	24.011	0.015	0.015	0.000	0.000	0.000	0.000
29	B	20	LYS	1	0.934	1.103	27.968	0.232	0.232	0.000	0.000	0.000	0.000
30	B	21	ILE	0	0.043	-0.111	26.121	0.030	0.030	0.000	0.000	0.000	0.000
31	B	21	ILE	0	-0.069	0.166	25.395	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	22	LYS	0	0.052	-0.141	26.537	-0.015	-0.015	0.000	0.000	0.000	0.000
33	B	22	LYS	1	0.914	1.100	29.761	0.208	0.208	0.000	0.000	0.000	0.000
34	B	23	LYS	0	0.118	-0.085	25.029	-0.016	-0.016	0.000	0.000	0.000	0.000
35	B	23	LYS	1	0.877	1.075	23.923	0.255	0.255	0.000	0.000	0.000	0.000
36	B	24	GLU	0	0.075	-0.131	25.183	-0.030	-0.030	0.000	0.000	0.000	0.000
37	B	24	GLU	-1	-0.961	-0.825	27.539	-0.232	-0.232	0.000	0.000	0.000	0.000
38	B	25	GLU	0	0.102	-0.132	27.373	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	25	GLU	-1	-0.928	-0.793	28.218	-0.247	-0.247	0.000	0.000	0.000	0.000
40	B	26	LEU	0	0.138	-0.091	23.626	0.000	0.000	0.000	0.000	0.000	0.000
41	B	26	LEU	0	-0.126	0.087	20.591	0.000	0.000	0.000	0.000	0.000	0.000
42	B	27	LYS	0	0.056	-0.140	22.162	-0.036	-0.036	0.000	0.000	0.000	0.000
43	B	27	LYS	1	0.837	1.096	21.733	0.322	0.322	0.000	0.000	0.000	0.000
44	B	28	ARG	0	0.118	-0.037	23.240	-0.021	-0.021	0.000	0.000	0.000	0.000
45	B	28	ARG	1	0.876	1.084	27.423	0.215	0.215	0.000	0.000	0.000	0.000
46	B	29	SER	0	0.037	-0.092	25.027	0.006	0.006	0.000	0.000	0.000	0.000
47	B	29	SER	0	-0.033	0.058	24.473	0.005	0.005	0.000	0.000	0.000	0.000
48	B	30	LEU	0	0.070	-0.090	20.429	0.001	0.001	0.000	0.000	0.000	0.000
49	B	30	LEU	0	-0.089	0.098	18.131	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	31	TYR	0	0.149	-0.111	20.878	-0.041	-0.041	0.000	0.000	0.000	0.000
51	B	31	TYR	0	-0.103	0.097	22.383	0.009	0.009	0.000	0.000	0.000	0.000
52	B	32	ALA	0	0.140	-0.063	22.567	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	32	ALA	0	-0.142	0.104	25.680	0.005	0.005	0.000	0.000	0.000	0.000
54	B	33	LEU	0	0.164	-0.098	21.853	0.022	0.022	0.000	0.000	0.000	0.000
55	B	33	LEU	0	-0.116	0.101	19.598	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	34	PHE	0	-0.023	-0.073	18.772	0.007	0.007	0.000	0.000	0.000	0.000
57	B	34	PHE	0	-0.076	0.092	15.694	-0.024	-0.024	0.000	0.000	0.000	0.000
58	B	35	SER	0	0.115	-0.083	19.931	-0.030	-0.030	0.000	0.000	0.000	0.000
59	B	35	SER	0	-0.076	0.049	23.942	0.016	0.016	0.000	0.000	0.000	0.000
60	B	36	GLN	0	0.031	-0.109	22.655	0.022	0.022	0.000	0.000	0.000	0.000
61	B	36	GLN	0	-0.108	0.079	21.515	0.010	0.010	0.000	0.000	0.000	0.000
62	B	37	PHE	0	0.042	-0.119	18.820	0.037	0.037	0.000	0.000	0.000	0.000
63	B	37	PHE	0	-0.076	0.124	18.216	-0.025	-0.025	0.000	0.000	0.000	0.000
64	B	38	GLY	0	0.077	-0.035	19.899	0.006	0.006	0.000	0.000	0.000	0.000
65	B	39	HIS	0	0.068	0.018	20.896	-0.024	-0.024	0.000	0.000	0.000	0.000
66	B	39	HIS	0	-0.049	0.090	22.065	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	40	VAL	0	0.080	-0.142	18.970	-0.019	-0.019	0.000	0.000	0.000	0.000
68	B	40	VAL	0	-0.104	0.130	18.116	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	41	VAL	0	0.027	-0.117	18.949	0.031	0.031	0.000	0.000	0.000	0.000
70	B	41	VAL	0	-0.102	0.077	18.832	0.003	0.003	0.000	0.000	0.000	0.000
71	B	42	ASP	0	0.088	-0.107	18.939	0.036	0.036	0.000	0.000	0.000	0.000
72	B	42	ASP	-1	-0.916	-0.815	19.163	-0.306	-0.306	0.000	0.000	0.000	0.000
73	B	43	ILE	0	0.065	-0.136	17.871	-0.068	-0.068	0.000	0.000	0.000	0.000
74	B	43	ILE	0	-0.105	0.102	18.073	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	44	VAL	0	0.078	-0.117	17.118	0.063	0.063	0.000	0.000	0.000	0.000
76	B	44	VAL	0	-0.085	0.147	16.521	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	45	ALA	0	0.127	-0.144	17.123	-0.080	-0.080	0.000	0.000	0.000	0.000
78	B	45	ALA	0	-0.041	0.155	19.087	0.002	0.002	0.000	0.000	0.000	0.000
79	B	46	LEU	0	0.019	-0.151	19.418	0.047	0.047	0.000	0.000	0.000	0.000
80	B	46	LEU	0	-0.043	0.132	19.361	0.004	0.004	0.000	0.000	0.000	0.000
81	B	47	LYS	0	0.033	-0.122	21.156	-0.036	-0.036	0.000	0.000	0.000	0.000
82	B	47	LYS	1	0.781	1.060	23.416	0.305	0.305	0.000	0.000	0.000	0.000
83	B	48	THR	0	0.090	-0.068	22.797	0.016	0.016	0.000	0.000	0.000	0.000
84	B	48	THR	0	-0.007	0.071	21.588	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	49	MET	0	0.205	-0.069	22.587	-0.030	-0.030	0.000	0.000	0.000	0.000
86	B	49	MET	0	-0.094	0.143	23.882	0.003	0.003	0.000	0.000	0.000	0.000
87	B	50	LYS	0	0.112	-0.087	19.936	-0.025	-0.025	0.000	0.000	0.000	0.000
88	B	50	LYS	1	0.867	1.045	16.616	0.325	0.325	0.000	0.000	0.000	0.000
89	B	51	MET	0	0.060	-0.109	17.626	-0.045	-0.045	0.000	0.000	0.000	0.000
90	B	51	MET	0	-0.132	0.108	14.431	0.021	0.021	0.000	0.000	0.000	0.000
91	B	52	ARG	0	0.088	-0.065	18.335	-0.055	-0.055	0.000	0.000	0.000	0.000
92	B	52	ARG	1	0.843	1.059	21.379	0.320	0.320	0.000	0.000	0.000	0.000
93	B	53	GLY	0	0.068	-0.086	19.010	-0.024	-0.024	0.000	0.000	0.000	0.000
94	B	54	GLN	0	0.015	-0.031	15.653	-0.051	-0.051	0.000	0.000	0.000	0.000
95	B	54	GLN	0	-0.047	0.096	14.545	-0.084	-0.084	0.000	0.000	0.000	0.000
96	B	55	ALA	0	0.051	-0.100	14.659	0.098	0.098	0.000	0.000	0.000	0.000
97	B	55	ALA	0	-0.062	0.099	16.452	0.015	0.015	0.000	0.000	0.000	0.000
98	B	56	PHE	0	0.047	-0.075	12.817	-0.158	-0.158	0.000	0.000	0.000	0.000
99	B	56	PHE	0	-0.121	0.071	9.912	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	57	VAL	0	0.095	-0.108	13.146	0.138	0.138	0.000	0.000	0.000	0.000
101	B	57	VAL	0	-0.070	0.115	14.484	0.006	0.006	0.000	0.000	0.000	0.000
102	B	58	ILE	0	0.109	-0.107	13.428	-0.161	-0.161	0.000	0.000	0.000	0.000
103	B	58	ILE	0	-0.121	0.089	14.288	0.010	0.010	0.000	0.000	0.000	0.000
104	B	59	PHE	0	0.140	-0.114	14.654	0.081	0.081	0.000	0.000	0.000	0.000
105	B	59	PHE	0	-0.016	0.127	13.893	-0.011	-0.011	0.000	0.000	0.000	0.000
106	B	60	LYS	0	0.081	-0.032	16.140	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	60	LYS	1	0.811	1.010	20.263	0.172	0.172	0.000	0.000	0.000	0.000
108	B	61	GLU	0	0.024	-0.131	17.495	0.032	0.032	0.000	0.000	0.000	0.000
109	B	61	GLU	-1	-0.887	-0.775	18.229	-0.174	-0.174	0.000	0.000	0.000	0.000
110	B	62	LEU	0	0.154	-0.107	13.462	-0.099	-0.099	0.000	0.000	0.000	0.000
111	B	62	LEU	0	-0.104	0.141	10.245	0.008	0.008	0.000	0.000	0.000	0.000
112	B	63	GLY	0	0.002	-0.118	13.396	-0.121	-0.121	0.000	0.000	0.000	0.000
113	B	64	SER	0	0.103	-0.017	15.429	-0.061	-0.061	0.000	0.000	0.000	0.000
114	B	64	SER	0	-0.098	0.028	16.891	0.027	0.027	0.000	0.000	0.000	0.000
115	B	65	SER	0	0.045	-0.052	12.065	0.015	0.015	0.000	0.000	0.000	0.000
116	B	65	SER	0	-0.050	0.066	10.334	-0.050	-0.050	0.000	0.000	0.000	0.000
117	B	66	THR	0	0.017	-0.100	11.067	-0.203	-0.203	0.000	0.000	0.000	0.000
118	B	66	THR	0	-0.041	0.077	11.290	-0.055	-0.055	0.000	0.000	0.000	0.000
119	B	67	ASN	0	0.105	-0.097	12.045	-0.090	-0.090	0.000	0.000	0.000	0.000
120	B	67	ASN	0	-0.095	0.094	16.718	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	68	ALA	0	0.120	-0.075	14.957	0.031	0.031	0.000	0.000	0.000	0.000
122	B	68	ALA	0	-0.107	0.104	14.094	0.000	0.000	0.000	0.000	0.000	0.000
123	B	69	LEU	0	0.101	-0.135	10.753	0.101	0.101	0.000	0.000	0.000	0.000
124	B	69	LEU	0	-0.118	0.096	8.212	-0.080	-0.080	0.000	0.000	0.000	0.000
125	B	70	ARG	0	-0.042	-0.100	12.125	-0.064	-0.064	0.000	0.000	0.000	0.000
126	B	70	ARG	1	0.892	1.041	11.498	0.709	0.709	0.000	0.000	0.000	0.000
127	B	71	GLN	0	0.042	-0.122	13.982	0.020	0.020	0.000	0.000	0.000	0.000
128	B	71	GLN	0	-0.083	0.120	17.657	0.033	0.033	0.000	0.000	0.000	0.000
129	B	72	LEU	0	0.064	-0.066	15.949	0.073	0.073	0.000	0.000	0.000	0.000
130	B	72	LEU	0	-0.088	0.098	16.294	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	73	GLN	0	0.122	-0.129	14.356	-0.018	-0.018	0.000	0.000	0.000	0.000
132	B	73	GLN	0	-0.063	0.118	10.619	0.053	0.053	0.000	0.000	0.000	0.000
133	B	74	GLY	0	-0.041	-0.099	15.041	0.081	0.081	0.000	0.000	0.000	0.000
134	B	75	PHE	0	0.101	-0.021	17.555	0.076	0.076	0.000	0.000	0.000	0.000
135	B	75	PHE	0	-0.089	0.131	19.086	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	76	PRO	0	0.013	-0.110	20.004	-0.029	-0.029	0.000	0.000	0.000	0.000
137	B	77	PHE	0	0.155	0.024	21.624	0.030	0.030	0.000	0.000	0.000	0.000
138	B	77	PHE	0	-0.125	0.091	20.949	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	78	TYR	0	0.017	-0.125	22.944	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	78	TYR	0	-0.137	0.056	24.182	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	79	GLY	0	0.082	-0.087	25.796	0.004	0.004	0.000	0.000	0.000	0.000
142	B	80	LYS	0	0.037	-0.018	22.134	0.020	0.020	0.000	0.000	0.000	0.000
143	B	80	LYS	1	0.877	1.067	20.955	0.450	0.450	0.000	0.000	0.000	0.000
144	B	81	PRO	0	0.037	-0.029	19.250	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	82	MET	0	0.045	-0.002	17.021	-0.021	-0.021	0.000	0.000	0.000	0.000
146	B	82	MET	0	-0.091	0.097	16.018	-0.011	-0.011	0.000	0.000	0.000	0.000
147	B	83	ARG	0	0.275	-0.056	13.383	0.018	0.018	0.000	0.000	0.000	0.000
148	B	83	ARG	1	0.767	1.074	11.408	1.008	1.008	0.000	0.000	0.000	0.000
149	B	84	ILE	0	0.042	-0.152	10.950	0.026	0.026	0.000	0.000	0.000	0.000
150	B	84	ILE	0	-0.057	0.136	9.883	-0.011	-0.011	0.000	0.000	0.000	0.000
151	B	85	GLN	0	0.058	-0.146	6.572	0.036	0.036	0.000	0.000	0.000	0.000
152	B	85	GLN	0	-0.045	0.091	5.482	0.663	0.663	0.000	0.000	0.000	0.000
153	B	86	TYR	0	0.107	-0.062	4.772	1.162	1.229	-0.002	-0.008	-0.057	0.000
154	B	86	TYR	0	-0.075	0.118	3.752	-0.065	0.095	0.001	-0.049	-0.111	0.000
155	B	87	ALA	0	0.043	-0.116	4.520	-1.695	-1.637	0.000	-0.041	-0.016	0.000
156	B	87	ALA	0	-0.028	0.122	7.887	0.144	0.144	0.000	0.000	0.000	0.000
157	B	88	LYS	0	0.046	-0.084	4.741	-0.623	-0.546	-0.002	-0.008	-0.067	0.000
158	B	88	LYS	1	0.869	1.055	5.212	1.787	1.827	-0.001	-0.004	-0.034	0.000
159	B	89	THR	0	0.019	-0.093	5.623	0.794	0.794	0.000	0.000	0.000	0.000
160	B	89	THR	0	0.005	0.070	9.036	-0.056	-0.056	0.000	0.000	0.000	0.000
161	B	90	ASP	0	0.068	-0.071	8.242	-0.346	-0.346	0.000	0.000	0.000	0.000
162	B	90	ASP	-1	-0.978	-0.834	9.477	0.067	0.067	0.000	0.000	0.000	0.000
163	B	91	SER	0	0.010	-0.094	10.492	0.041	0.041	0.000	0.000	0.000	0.000
164	B	91	SER	0	-0.047	0.026	12.905	-0.016	-0.016	0.000	0.000	0.000	0.000
165	B	92	ASP	0	0.137	-0.110	13.595	0.052	0.052	0.000	0.000	0.000	0.000
166	B	92	ASP	-1	-0.993	-0.822	16.751	-0.138	-0.138	0.000	0.000	0.000	0.000
167	B	93	ILE	0	0.091	-0.110	16.847	0.056	0.056	0.000	0.000	0.000	0.000
168	B	93	ILE	0	-0.057	0.109	17.952	-0.006	-0.006	0.000	0.000	0.000	0.000
169	B	94	ILE	0	0.074	-0.100	14.914	0.026	0.026	0.000	0.000	0.000	0.000
170	B	94	ILE	0	-0.104	0.095	13.638	-0.010	-0.010	0.000	0.000	0.000	0.000
171	B	95	SER	0	0.085	-0.091	15.860	0.033	0.033	0.000	0.000	0.000	0.000
172	B	95	SER	0	-0.050	0.082	14.713	0.031	0.031	0.000	0.000	0.000	0.000
173	B	96	LYS	0	0.027	-0.087	16.774	0.039	0.039	0.000	0.000	0.000	0.000
174	B	96	LYS	1	0.872	1.057	20.676	0.028	0.028	0.000	0.000	0.000	0.000
175	B	97	MET	0	0.146	-0.067	19.567	0.020	0.020	0.000	0.000	0.000	0.000
176	B	97	MET	0	-0.139	0.081	19.285	-0.019	-0.019	0.000	0.000	0.000	0.000
177	B	98	ARG	0	-0.022	-0.164	17.973	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	98	ARG	1	0.858	1.070	11.528	-0.065	-0.065	0.000	0.000	0.000	0.000
179	B	99	GLY	0	-0.002	-0.052	19.400	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:ILE)