FMO DATABASE

FMODB ID: L7VY9

Calculation Name: 2HIQ-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HIQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACX3

Base Structure: X-ray

Registration Date: 2025-07-08

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	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-667813.030706
FMO2-HF: Nuclear repulsion	630669.08546
FMO2-HF: Total energy	-37143.945246
FMO2-MP2: Total energy	-37254.138617

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:9:ALA)

Summations of interaction energy for fragment #1(A:9:ALA)

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.
-2.679	2.083	1.093	-1.976	-3.875	-0.01

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.136 / q_NPA : 0.044

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	10	THR	0	-0.057	0.080	4.286	0.407	0.833	0.001	-0.192	-0.234	0.000
5	A	11	LEU	0	0.155	-0.064	3.794	-1.489	0.441	-0.018	-1.102	-0.810	0.005
6	A	11	LEU	0	-0.130	0.079	6.117	0.082	0.082	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.127	-0.095	6.693	0.347	0.347	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.144	0.094	9.589	0.029	0.029	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.067	-0.093	10.058	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.110	0.075	12.488	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.087	-0.158	13.094	0.043	0.043	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.058	0.126	14.509	0.012	0.012	0.000	0.000	0.000	0.000
13	A	15	HIS	0	0.027	-0.039	16.418	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	15	HIS	0	-0.052	0.076	19.151	0.012	0.012	0.000	0.000	0.000	0.000
15	A	16	PHE	0	0.047	-0.095	19.917	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.047	0.080	19.801	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.204	-0.048	23.431	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.078	0.109	28.210	0.004	0.004	0.000	0.000	0.000	0.000
19	A	18	PHE	0	0.061	-0.122	26.590	0.002	0.002	0.000	0.000	0.000	0.000
20	A	18	PHE	0	-0.100	0.094	25.710	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	19	ASN	0	0.042	-0.067	27.855	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	19	ASN	0	-0.137	0.059	32.118	0.002	0.002	0.000	0.000	0.000	0.000
23	A	20	GLY	0	0.049	-0.074	29.318	0.014	0.014	0.000	0.000	0.000	0.000
24	A	21	PRO	0	-0.036	-0.041	29.226	0.002	0.002	0.000	0.000	0.000	0.000
25	A	22	PHE	0	0.050	-0.016	27.679	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	22	PHE	0	-0.046	0.124	26.888	0.000	0.000	0.000	0.000	0.000	0.000
27	A	23	GLY	0	0.054	-0.094	27.315	0.018	0.018	0.000	0.000	0.000	0.000
28	A	24	ASP	0	0.065	-0.025	27.600	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	24	ASP	-1	-0.947	-0.840	29.715	-0.183	-0.183	0.000	0.000	0.000	0.000
30	A	25	ALA	0	0.122	-0.079	29.432	0.003	0.003	0.000	0.000	0.000	0.000
31	A	25	ALA	0	-0.093	0.099	31.504	0.002	0.002	0.000	0.000	0.000	0.000
32	A	26	MET	0	0.027	-0.142	26.618	0.013	0.013	0.000	0.000	0.000	0.000
33	A	26	MET	0	-0.088	0.108	24.200	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	27	ALA	0	0.074	-0.098	25.020	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	27	ALA	0	-0.088	0.112	25.596	0.000	0.000	0.000	0.000	0.000	0.000
36	A	28	GLU	0	0.030	-0.142	26.051	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	28	GLU	-1	-1.030	-0.856	30.477	-0.137	-0.137	0.000	0.000	0.000	0.000
38	A	29	GLN	0	0.078	-0.096	28.924	0.008	0.008	0.000	0.000	0.000	0.000
39	A	29	GLN	0	-0.127	0.090	28.696	0.007	0.007	0.000	0.000	0.000	0.000
40	A	30	LEU	0	-0.008	-0.134	24.422	0.016	0.016	0.000	0.000	0.000	0.000
41	A	30	LEU	0	-0.055	0.106	23.414	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	31	LYS	0	0.124	-0.074	23.466	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	31	LYS	1	0.787	1.030	25.000	0.165	0.165	0.000	0.000	0.000	0.000
44	A	32	PRO	0	0.026	-0.120	23.400	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	33	LEU	0	0.143	0.022	22.526	0.007	0.007	0.000	0.000	0.000	0.000
46	A	33	LEU	0	-0.113	0.100	20.781	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	34	ALA	0	0.094	-0.093	19.160	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	34	ALA	0	-0.055	0.105	19.616	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	35	GLU	0	0.068	-0.122	18.627	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	35	GLU	-1	-0.934	-0.796	22.082	-0.158	-0.158	0.000	0.000	0.000	0.000
51	A	36	SER	0	-0.024	-0.100	19.739	0.012	0.012	0.000	0.000	0.000	0.000
52	A	36	SER	0	-0.075	0.035	20.619	0.002	0.002	0.000	0.000	0.000	0.000
53	A	37	ILE	0	0.111	-0.083	16.252	0.038	0.038	0.000	0.000	0.000	0.000
54	A	37	ILE	0	-0.117	0.084	14.181	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	38	ASN	0	0.054	-0.078	15.002	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	38	ASN	0	-0.108	0.058	15.979	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	39	GLN	0	0.056	-0.101	15.711	0.025	0.025	0.000	0.000	0.000	0.000
58	A	39	GLN	0	-0.084	0.085	18.663	0.026	0.026	0.000	0.000	0.000	0.000
59	A	40	GLU	0	0.017	-0.112	14.100	0.074	0.074	0.000	0.000	0.000	0.000
60	A	40	GLU	-1	-0.874	-0.780	13.418	-0.296	-0.296	0.000	0.000	0.000	0.000
61	A	41	PRO	0	0.012	-0.096	12.422	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	42	GLY	0	0.039	-0.008	8.319	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	43	PHE	0	0.118	0.006	7.297	-0.238	-0.238	0.000	0.000	0.000	0.000
64	A	43	PHE	0	-0.102	0.110	10.444	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	44	LEU	0	0.028	-0.079	7.119	0.337	0.337	0.000	0.000	0.000	0.000
66	A	44	LEU	0	-0.122	0.074	4.391	-0.093	-0.045	-0.001	-0.009	-0.038	0.000
67	A	45	TRP	0	0.103	-0.096	8.528	0.209	0.209	0.000	0.000	0.000	0.000
68	A	45	TRP	0	-0.075	0.092	7.700	-0.104	-0.104	0.000	0.000	0.000	0.000
69	A	46	LYS	0	0.102	-0.112	9.900	-0.258	-0.258	0.000	0.000	0.000	0.000
70	A	46	LYS	1	0.773	1.037	12.713	0.596	0.596	0.000	0.000	0.000	0.000
71	A	47	VAL	0	0.012	-0.117	12.431	0.117	0.117	0.000	0.000	0.000	0.000
72	A	47	VAL	0	-0.071	0.128	12.583	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	48	TRP	0	0.074	-0.131	14.673	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	48	TRP	0	-0.001	0.118	17.942	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	49	THR	0	0.050	-0.051	17.869	0.027	0.027	0.000	0.000	0.000	0.000
76	A	49	THR	0	-0.055	0.049	16.966	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	50	GLU	0	0.092	-0.109	19.614	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	50	GLU	-1	-0.848	-0.789	23.456	-0.277	-0.277	0.000	0.000	0.000	0.000
79	A	51	SER	0	0.054	-0.081	23.318	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	51	SER	0	-0.087	0.064	24.959	0.007	0.007	0.000	0.000	0.000	0.000
81	A	52	GLU	0	0.141	-0.093	26.212	0.000	0.000	0.000	0.000	0.000	0.000
82	A	52	GLU	-1	-0.987	-0.844	29.808	-0.186	-0.186	0.000	0.000	0.000	0.000
83	A	53	LYS	0	0.104	-0.066	29.622	0.012	0.012	0.000	0.000	0.000	0.000
84	A	53	LYS	1	0.792	1.027	28.803	0.236	0.236	0.000	0.000	0.000	0.000
85	A	54	ASN	0	-0.012	-0.112	28.432	0.019	0.019	0.000	0.000	0.000	0.000
86	A	54	ASN	0	-0.096	0.052	27.548	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	55	HIS	0	0.094	-0.050	29.286	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	55	HIS	0	-0.079	0.086	30.646	0.002	0.002	0.000	0.000	0.000	0.000
89	A	56	GLU	0	0.110	-0.115	25.308	0.010	0.010	0.000	0.000	0.000	0.000
90	A	56	GLU	-1	-0.976	-0.829	24.357	-0.332	-0.332	0.000	0.000	0.000	0.000
91	A	57	ALA	0	0.068	-0.108	22.615	0.001	0.001	0.000	0.000	0.000	0.000
92	A	57	ALA	0	-0.068	0.105	22.792	0.005	0.005	0.000	0.000	0.000	0.000
93	A	58	GLY	0	-0.029	-0.118	19.020	0.001	0.001	0.000	0.000	0.000	0.000
94	A	59	GLY	0	-0.026	-0.019	15.752	0.040	0.040	0.000	0.000	0.000	0.000
95	A	60	ILE	0	0.047	-0.012	12.274	0.000	0.000	0.000	0.000	0.000	0.000
96	A	60	ILE	0	-0.094	0.114	10.177	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	61	TYR	0	0.091	-0.112	9.846	0.101	0.101	0.000	0.000	0.000	0.000
98	A	61	TYR	0	-0.075	0.071	9.924	0.084	0.084	0.000	0.000	0.000	0.000
99	A	62	LEU	0	0.178	-0.042	5.807	-0.194	-0.194	0.000	0.000	0.000	0.000
100	A	62	LEU	0	-0.121	0.096	3.051	0.822	0.005	0.074	0.967	-0.223	0.002
101	A	63	PHE	0	0.046	-0.121	5.060	0.516	0.581	-0.002	-0.005	-0.059	0.000
102	A	63	PHE	0	-0.090	0.106	5.914	0.126	0.126	0.000	0.000	0.000	0.000
103	A	64	THR	0	0.118	-0.051	3.217	-2.259	-1.657	0.145	-0.181	-0.565	-0.004
104	A	64	THR	0	-0.069	0.066	4.620	-0.196	-0.152	-0.001	-0.016	-0.027	0.000
105	A	65	ASP	0	-0.024	-0.092	2.696	1.370	2.916	0.850	-1.164	-1.231	-0.012
106	A	65	ASP	-1	-0.851	-0.803	5.424	0.464	0.464	0.000	0.000	0.000	0.000
107	A	66	GLU	0	0.183	-0.119	4.441	-0.616	-0.633	-0.002	-0.007	0.025	0.000
108	A	66	GLU	-1	-0.987	-0.822	6.865	-0.503	-0.503	0.000	0.000	0.000	0.000
109	A	67	LYS	0	0.127	-0.060	6.927	-0.097	-0.097	0.000	0.000	0.000	0.000
110	A	67	LYS	1	0.841	1.050	9.974	-0.142	-0.142	0.000	0.000	0.000	0.000
111	A	68	SER	0	-0.047	-0.141	8.389	-0.065	-0.065	0.000	0.000	0.000	0.000
112	A	68	SER	0	-0.070	0.037	7.598	0.004	0.004	0.000	0.000	0.000	0.000
113	A	69	ALA	0	0.121	-0.073	7.999	0.079	0.079	0.000	0.000	0.000	0.000
114	A	69	ALA	0	-0.057	0.102	7.158	-0.097	-0.097	0.000	0.000	0.000	0.000
115	A	70	LEU	0	0.039	-0.130	9.168	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	70	LEU	0	-0.068	0.118	10.749	0.013	0.013	0.000	0.000	0.000	0.000
117	A	71	ALA	0	0.140	-0.070	12.124	0.013	0.013	0.000	0.000	0.000	0.000
118	A	71	ALA	0	-0.105	0.096	13.065	0.018	0.018	0.000	0.000	0.000	0.000
119	A	72	TYR	0	0.058	-0.123	12.595	0.066	0.066	0.000	0.000	0.000	0.000
120	A	72	TYR	0	-0.058	0.105	12.174	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	73	LEU	0	0.092	-0.089	13.325	0.037	0.037	0.000	0.000	0.000	0.000
122	A	73	LEU	0	-0.092	0.100	13.443	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	74	GLU	0	0.109	-0.088	14.999	0.012	0.012	0.000	0.000	0.000	0.000
124	A	74	GLU	-1	-1.003	-0.837	17.286	-0.192	-0.192	0.000	0.000	0.000	0.000
125	A	75	LYS	0	0.116	-0.083	17.313	0.023	0.023	0.000	0.000	0.000	0.000
126	A	75	LYS	1	0.706	0.978	16.720	0.280	0.280	0.000	0.000	0.000	0.000
127	A	76	HIS	0	0.045	-0.119	17.602	0.044	0.044	0.000	0.000	0.000	0.000
128	A	76	HIS	0	-0.043	0.126	17.120	0.011	0.011	0.000	0.000	0.000	0.000
129	A	77	THR	0	0.097	-0.084	18.991	0.011	0.011	0.000	0.000	0.000	0.000
130	A	77	THR	0	-0.069	0.054	18.532	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	78	ALA	0	0.081	-0.079	20.769	0.013	0.013	0.000	0.000	0.000	0.000
132	A	78	ALA	0	-0.096	0.098	22.732	0.005	0.005	0.000	0.000	0.000	0.000
133	A	79	ARG	0	0.078	-0.069	22.288	0.022	0.022	0.000	0.000	0.000	0.000
134	A	79	ARG	1	0.762	1.002	18.059	0.300	0.300	0.000	0.000	0.000	0.000
135	A	80	LEU	0	0.044	-0.119	22.739	0.024	0.024	0.000	0.000	0.000	0.000
136	A	80	LEU	0	-0.085	0.113	20.608	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	81	LYS	0	0.166	-0.059	24.147	0.002	0.002	0.000	0.000	0.000	0.000
138	A	81	LYS	1	0.837	1.055	25.620	0.215	0.215	0.000	0.000	0.000	0.000
139	A	82	ASN	0	-0.014	-0.087	26.924	0.012	0.012	0.000	0.000	0.000	0.000
140	A	82	ASN	0	-0.150	0.038	26.490	0.012	0.012	0.000	0.000	0.000	0.000
141	A	83	LEU	0	0.027	-0.120	27.453	0.017	0.017	0.000	0.000	0.000	0.000
142	A	83	LEU	0	-0.096	0.086	25.127	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	84	GLY	0	-0.011	-0.111	28.723	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	85	VAL	0	0.067	-0.004	26.024	0.011	0.011	0.000	0.000	0.000	0.000
145	A	85	VAL	0	-0.105	0.112	24.188	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	86	GLU	0	0.062	-0.167	26.918	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	86	GLU	-1	-0.990	-0.830	29.588	-0.161	-0.161	0.000	0.000	0.000	0.000
148	A	87	GLU	0	0.022	-0.125	25.357	0.005	0.005	0.000	0.000	0.000	0.000
149	A	87	GLU	-1	-0.998	-0.849	25.653	-0.232	-0.232	0.000	0.000	0.000	0.000
150	A	88	VAL	0	0.095	-0.118	21.135	0.001	0.001	0.000	0.000	0.000	0.000
151	A	88	VAL	0	-0.095	0.104	19.188	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	89	VAL	0	0.094	-0.105	20.350	0.008	0.008	0.000	0.000	0.000	0.000
153	A	89	VAL	0	-0.108	0.113	19.596	0.001	0.001	0.000	0.000	0.000	0.000
154	A	90	ALA	0	0.093	-0.121	16.346	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	90	ALA	0	-0.024	0.109	15.293	0.000	0.000	0.000	0.000	0.000	0.000
156	A	91	LYS	0	-0.041	-0.102	14.019	0.093	0.093	0.000	0.000	0.000	0.000
157	A	91	LYS	1	0.867	1.044	13.873	0.612	0.612	0.000	0.000	0.000	0.000
158	A	92	VAL	0	0.067	-0.112	10.112	-0.114	-0.114	0.000	0.000	0.000	0.000
159	A	92	VAL	0	-0.034	0.129	8.806	0.003	0.003	0.000	0.000	0.000	0.000
160	A	93	PHE	0	0.008	-0.094	8.525	0.332	0.332	0.000	0.000	0.000	0.000
161	A	93	PHE	0	-0.089	0.061	8.733	0.163	0.163	0.000	0.000	0.000	0.000
162	A	94	ASP	0	0.215	-0.062	4.812	-0.963	-0.963	0.000	0.000	0.000	0.000
163	A	94	ASP	-1	-0.992	-0.832	4.766	-1.788	-1.694	-0.001	-0.006	-0.086	0.000
164	A	95	VAL	0	0.042	-0.139	3.249	1.179	1.477	0.004	-0.092	-0.210	0.000
165	A	95	VAL	0	-0.067	0.132	2.938	-0.335	-0.045	0.044	-0.056	-0.278	0.000
166	A	96	ASN	0	0.113	-0.051	3.842	0.447	0.682	0.001	-0.111	-0.125	-0.001
167	A	96	ASN	0	-0.120	0.059	7.875	0.143	0.143	0.000	0.000	0.000	0.000
168	A	97	GLU	0	0.131	-0.075	5.233	-0.588	-0.588	0.000	0.000	0.000	0.000
169	A	97	GLU	-1	-0.929	-0.807	4.622	-0.036	-0.018	-0.001	-0.002	-0.014	0.000
170	A	98	PRO	0	0.007	-0.119	6.271	-0.116	-0.116	0.000	0.000	0.000	0.000
171	A	99	LEU	0	0.074	0.010	9.825	0.004	0.004	0.000	0.000	0.000	0.000
172	A	99	LEU	0	-0.062	0.092	10.382	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	100	SER	0	0.069	-0.090	8.480	0.118	0.118	0.000	0.000	0.000	0.000
174	A	100	SER	0	-0.038	0.065	7.612	-0.221	-0.221	0.000	0.000	0.000	0.000
175	A	101	GLN	0	0.025	-0.104	9.818	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	101	GLN	0	-0.139	0.056	8.810	0.034	0.034	0.000	0.000	0.000	0.000
177	A	102	ILE	0	0.101	-0.062	11.338	0.021	0.021	0.000	0.000	0.000	0.000
178	A	102	ILE	0	-0.131	0.065	13.943	0.009	0.009	0.000	0.000	0.000	0.000
179	A	103	ASN	0	-0.053	-0.081	13.346	0.052	0.052	0.000	0.000	0.000	0.000
180	A	103	ASN	0	-0.164	0.015	13.523	0.023	0.023	0.000	0.000	0.000	0.000
181	A	104	GLN	0	-0.007	-0.115	12.505	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	104	GLN	0	0.032	0.014	8.566	-0.180	-0.180	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)