FMO DATABASE

FMODB ID: NNN5Q

Calculation Name: 2IQI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IQI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PCT0

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	178
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1732446.645679
FMO2-HF: Nuclear repulsion	1666545.000467
FMO2-HF: Total energy	-65901.645212
FMO2-MP2: Total energy	-66098.33825

3D Structure

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:32:ALA)

Summations of interaction energy for fragment #1(A:32: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.
-2.621	0.374	1.957	-2.247	-2.705	-0.013

Interaction energy analysis for fragmet #1(A:32:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.029

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].
3	A	34	ILE	0	-0.028	-0.013	3.316	-0.921	0.708	0.057	-0.611	-1.075	0.002
4	A	35	TYR	0	-0.018	-0.030	5.573	0.462	0.462	0.000	0.000	0.000	0.000
5	A	36	ALA	0	0.018	-0.015	8.740	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	37	PRO	0	-0.039	-0.007	11.917	0.050	0.050	0.000	0.000	0.000	0.000
7	A	38	THR	0	-0.054	-0.024	15.044	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	39	VAL	0	0.008	0.005	18.411	0.026	0.026	0.000	0.000	0.000	0.000
9	A	40	ARG	1	0.948	0.968	21.105	0.219	0.219	0.000	0.000	0.000	0.000
10	A	41	VAL	0	0.033	0.015	24.638	0.008	0.008	0.000	0.000	0.000	0.000
11	A	42	THR	0	-0.030	-0.007	27.311	0.003	0.003	0.000	0.000	0.000	0.000
12	A	43	PRO	0	0.012	0.014	30.671	0.004	0.004	0.000	0.000	0.000	0.000
13	A	44	ASN	0	0.019	0.024	33.601	0.007	0.007	0.000	0.000	0.000	0.000
14	A	45	PRO	0	-0.015	-0.025	36.072	0.000	0.000	0.000	0.000	0.000	0.000
15	A	46	ALA	0	-0.002	-0.010	39.325	0.002	0.002	0.000	0.000	0.000	0.000
16	A	47	TRP	0	-0.029	0.003	31.330	0.001	0.001	0.000	0.000	0.000	0.000
17	A	48	PRO	0	0.028	0.015	38.969	0.000	0.000	0.000	0.000	0.000	0.000
18	A	49	GLN	0	-0.026	-0.018	39.688	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	50	VAL	0	-0.033	-0.013	38.921	0.004	0.004	0.000	0.000	0.000	0.000
20	A	51	SER	0	-0.009	-0.020	41.704	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	52	TRP	0	-0.024	0.012	36.433	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	53	GLN	0	-0.029	-0.032	37.932	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	54	LEU	0	-0.034	-0.014	32.116	0.003	0.003	0.000	0.000	0.000	0.000
24	A	55	LEU	0	0.004	0.013	30.899	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	56	VAL	0	-0.018	-0.013	26.536	0.006	0.006	0.000	0.000	0.000	0.000
26	A	57	ALA	0	-0.045	-0.036	28.077	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	58	LYS	1	0.990	0.992	21.984	0.182	0.182	0.000	0.000	0.000	0.000
28	A	59	PRO	0	-0.031	-0.003	21.603	0.015	0.015	0.000	0.000	0.000	0.000
29	A	60	SER	0	-0.040	-0.023	22.664	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	61	ALA	0	0.047	0.007	19.745	0.001	0.001	0.000	0.000	0.000	0.000
31	A	62	ALA	0	0.028	0.024	20.346	0.000	0.000	0.000	0.000	0.000	0.000
32	A	63	ARG	1	1.013	0.976	17.414	0.098	0.098	0.000	0.000	0.000	0.000
33	A	64	ILE	0	-0.005	0.004	14.941	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	65	ILE	0	-0.029	0.000	14.311	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	66	ASP	-1	-0.877	-0.893	14.762	-0.257	-0.257	0.000	0.000	0.000	0.000
36	A	67	SER	0	-0.006	0.024	11.168	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	68	PRO	0	0.056	0.020	7.581	0.018	0.018	0.000	0.000	0.000	0.000
38	A	69	ARG	1	0.916	0.958	7.158	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	70	ILE	0	0.019	0.025	7.502	0.020	0.020	0.000	0.000	0.000	0.000
40	A	71	ASN	0	0.003	-0.013	9.857	0.091	0.091	0.000	0.000	0.000	0.000
41	A	72	VAL	0	0.003	0.011	12.765	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	73	ARG	1	0.819	0.887	14.958	0.022	0.022	0.000	0.000	0.000	0.000
43	A	74	PRO	0	-0.022	-0.003	16.955	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	75	THR	0	0.028	0.001	19.464	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	76	PRO	0	0.035	0.005	22.526	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	77	GLY	0	-0.019	-0.009	24.420	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	78	GLU	-1	-0.934	-0.961	20.155	0.108	0.108	0.000	0.000	0.000	0.000
48	A	79	LEU	0	-0.013	-0.009	16.737	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	80	GLN	0	-0.025	-0.006	13.885	0.042	0.042	0.000	0.000	0.000	0.000
50	A	81	VAL	0	-0.033	-0.023	9.216	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	82	TYR	0	0.042	0.026	8.197	0.072	0.072	0.000	0.000	0.000	0.000
52	A	83	HIS	0	0.010	-0.002	6.782	0.043	0.043	0.000	0.000	0.000	0.000
53	A	84	GLY	0	0.003	-0.001	2.507	-0.052	0.164	0.703	-0.436	-0.483	0.000
54	A	85	ALA	0	-0.026	-0.010	2.705	-2.057	-1.113	1.196	-1.156	-0.985	-0.015
55	A	86	GLY	0	-0.008	0.000	4.137	0.169	0.412	0.002	-0.042	-0.203	0.000
56	A	87	TRP	0	-0.017	-0.011	4.987	-0.213	-0.250	-0.001	-0.002	0.041	0.000
57	A	88	ALA	0	-0.011	-0.017	8.021	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	89	GLN	0	-0.070	-0.033	9.520	0.032	0.032	0.000	0.000	0.000	0.000
59	A	90	PRO	0	0.024	-0.003	11.437	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	91	ALA	0	0.039	0.021	12.937	0.011	0.011	0.000	0.000	0.000	0.000
61	A	92	THR	0	-0.046	-0.073	14.777	0.011	0.011	0.000	0.000	0.000	0.000
62	A	93	ASP	-1	-0.798	-0.900	15.883	-0.292	-0.292	0.000	0.000	0.000	0.000
63	A	94	MET	0	-0.046	-0.002	13.365	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	95	LEU	0	-0.033	-0.012	16.805	0.025	0.025	0.000	0.000	0.000	0.000
65	A	96	GLU	-1	-0.909	-0.979	19.943	-0.188	-0.188	0.000	0.000	0.000	0.000
66	A	97	ASP	-1	-0.853	-0.929	19.086	-0.288	-0.288	0.000	0.000	0.000	0.000
67	A	98	SER	0	-0.029	-0.016	19.776	0.011	0.011	0.000	0.000	0.000	0.000
68	A	99	VAL	0	0.003	0.000	22.167	0.017	0.017	0.000	0.000	0.000	0.000
69	A	100	VAL	0	-0.013	-0.001	24.928	0.012	0.012	0.000	0.000	0.000	0.000
70	A	101	ARG	1	0.935	0.979	19.275	0.287	0.287	0.000	0.000	0.000	0.000
71	A	102	ALA	0	0.023	0.014	25.882	0.010	0.010	0.000	0.000	0.000	0.000
72	A	103	PHE	0	-0.060	-0.036	27.622	0.013	0.013	0.000	0.000	0.000	0.000
73	A	104	GLU	-1	-0.933	-0.954	27.686	-0.158	-0.158	0.000	0.000	0.000	0.000
74	A	105	ASP	-1	-0.934	-0.967	27.322	-0.155	-0.155	0.000	0.000	0.000	0.000
75	A	106	SER	0	-0.083	-0.046	30.701	0.010	0.010	0.000	0.000	0.000	0.000
76	A	107	GLY	0	0.016	0.003	33.200	0.007	0.007	0.000	0.000	0.000	0.000
77	A	108	LYS	1	0.824	0.914	35.718	0.080	0.080	0.000	0.000	0.000	0.000
78	A	109	ILE	0	0.044	0.018	34.192	0.005	0.005	0.000	0.000	0.000	0.000
79	A	110	ALA	0	0.012	0.020	35.582	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	111	ALA	0	-0.008	-0.007	35.910	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	112	VAL	0	0.050	0.026	30.422	0.003	0.003	0.000	0.000	0.000	0.000
82	A	113	ALA	0	0.006	0.012	30.591	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	114	ARG	1	0.958	0.983	22.533	0.209	0.209	0.000	0.000	0.000	0.000
84	A	115	ILE	0	0.025	0.006	27.312	0.009	0.009	0.000	0.000	0.000	0.000
85	A	116	GLY	0	-0.010	-0.019	27.475	0.006	0.006	0.000	0.000	0.000	0.000
86	A	117	ALA	0	-0.042	-0.018	28.487	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	118	GLY	0	0.011	0.023	30.869	0.004	0.004	0.000	0.000	0.000	0.000
88	A	119	ILE	0	-0.023	-0.017	33.700	0.001	0.001	0.000	0.000	0.000	0.000
89	A	120	ARG	1	0.851	0.914	37.532	0.074	0.074	0.000	0.000	0.000	0.000
90	A	121	SER	0	0.020	-0.011	36.671	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	122	ASP	-1	-0.801	-0.860	38.688	-0.065	-0.065	0.000	0.000	0.000	0.000
92	A	123	TYR	0	-0.055	-0.045	37.085	0.002	0.002	0.000	0.000	0.000	0.000
93	A	124	LYS	1	0.985	0.996	31.815	0.085	0.085	0.000	0.000	0.000	0.000
94	A	125	LEU	0	-0.003	0.001	29.085	0.005	0.005	0.000	0.000	0.000	0.000
95	A	126	ALA	0	-0.026	-0.023	29.159	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	127	ILE	0	0.017	0.007	24.588	0.007	0.007	0.000	0.000	0.000	0.000
97	A	128	ASP	-1	-0.857	-0.901	25.403	-0.095	-0.095	0.000	0.000	0.000	0.000
98	A	129	VAL	0	0.007	-0.015	19.593	0.004	0.004	0.000	0.000	0.000	0.000
99	A	130	ARG	1	0.845	0.914	22.588	0.064	0.064	0.000	0.000	0.000	0.000
100	A	131	ARG	1	0.868	0.939	20.441	0.052	0.052	0.000	0.000	0.000	0.000
101	A	132	PHE	0	0.057	0.023	14.116	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	133	GLU	-1	-0.842	-0.897	15.475	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	134	SER	0	0.000	-0.011	14.464	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	135	ASP	-1	-0.837	-0.945	16.375	0.020	0.020	0.000	0.000	0.000	0.000
105	A	136	TYR	0	0.025	0.017	15.850	0.000	0.000	0.000	0.000	0.000	0.000
106	A	137	ALA	0	-0.007	0.010	21.397	0.002	0.002	0.000	0.000	0.000	0.000
107	A	138	GLY	0	-0.045	-0.023	24.780	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	139	GLN	0	0.009	0.020	24.435	0.005	0.005	0.000	0.000	0.000	0.000
109	A	140	SER	0	0.001	-0.014	23.599	0.012	0.012	0.000	0.000	0.000	0.000
110	A	141	LEU	0	-0.053	-0.025	20.011	0.016	0.016	0.000	0.000	0.000	0.000
111	A	142	PRO	0	0.003	0.025	16.912	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	143	ALA	0	0.005	-0.021	20.070	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	144	ALA	0	-0.014	0.021	17.128	0.001	0.001	0.000	0.000	0.000	0.000
114	A	145	THR	0	-0.025	-0.022	18.515	0.004	0.004	0.000	0.000	0.000	0.000
115	A	146	ILE	0	-0.013	-0.004	18.742	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	147	GLU	-1	-0.840	-0.920	21.318	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	148	LEU	0	0.018	0.021	22.985	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	149	ASN	0	-0.078	-0.048	25.582	0.008	0.008	0.000	0.000	0.000	0.000
119	A	150	ALA	0	0.041	0.041	28.646	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	151	LYS	1	0.933	0.963	30.434	0.074	0.074	0.000	0.000	0.000	0.000
121	A	152	LEU	0	0.021	0.023	32.888	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	153	LEU	0	-0.030	-0.014	34.908	0.005	0.005	0.000	0.000	0.000	0.000
123	A	154	HIS	0	0.035	0.022	37.661	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	155	SER	0	-0.044	-0.065	38.493	0.000	0.000	0.000	0.000	0.000	0.000
125	A	156	SER	0	-0.005	0.005	39.979	0.000	0.000	0.000	0.000	0.000	0.000
126	A	157	ASP	-1	-0.833	-0.918	43.693	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	158	GLN	0	-0.086	-0.036	39.393	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	159	ARG	1	0.845	0.925	41.132	0.052	0.052	0.000	0.000	0.000	0.000
129	A	160	VAL	0	-0.036	-0.051	37.814	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	161	VAL	0	-0.018	0.019	39.230	0.003	0.003	0.000	0.000	0.000	0.000
131	A	162	ALA	0	0.021	0.002	38.233	0.003	0.003	0.000	0.000	0.000	0.000
132	A	163	SER	0	-0.017	-0.026	34.684	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	164	ARG	1	0.936	0.981	32.773	0.064	0.064	0.000	0.000	0.000	0.000
134	A	165	THR	0	-0.032	-0.010	29.268	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	166	PHE	0	0.006	0.016	27.642	0.004	0.004	0.000	0.000	0.000	0.000
136	A	167	THR	0	-0.002	-0.012	25.848	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	168	VAL	0	-0.003	0.006	23.625	0.004	0.004	0.000	0.000	0.000	0.000
138	A	169	ALA	0	0.024	0.009	22.873	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	170	ARG	1	0.876	0.942	21.552	0.094	0.094	0.000	0.000	0.000	0.000
140	A	171	PRO	0	-0.003	0.009	21.158	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	172	SER	0	0.033	0.011	17.391	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	173	SER	0	0.001	-0.013	19.411	0.012	0.012	0.000	0.000	0.000	0.000
143	A	174	SER	0	-0.022	-0.012	16.457	0.009	0.009	0.000	0.000	0.000	0.000
144	A	175	THR	0	0.046	0.012	15.822	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	176	ASP	-1	-0.895	-0.929	11.880	0.204	0.204	0.000	0.000	0.000	0.000
146	A	177	THR	0	0.009	0.001	7.483	-0.143	-0.143	0.000	0.000	0.000	0.000
147	A	178	ALA	0	0.044	0.021	10.481	-0.097	-0.097	0.000	0.000	0.000	0.000
148	A	179	ALA	0	0.006	0.017	11.808	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	180	VAL	0	0.025	0.007	12.624	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	181	ALA	0	-0.006	-0.012	11.021	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	182	ALA	0	0.019	0.013	13.096	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	183	ALA	0	-0.013	-0.004	16.377	0.008	0.008	0.000	0.000	0.000	0.000
153	A	184	PHE	0	0.025	-0.006	13.609	0.004	0.004	0.000	0.000	0.000	0.000
154	A	185	GLU	-1	-0.830	-0.888	16.681	-0.275	-0.275	0.000	0.000	0.000	0.000
155	A	186	GLN	0	-0.018	0.000	18.025	0.032	0.032	0.000	0.000	0.000	0.000
156	A	187	ALA	0	-0.001	-0.006	19.621	0.011	0.011	0.000	0.000	0.000	0.000
157	A	188	LEU	0	0.003	0.002	16.411	0.010	0.010	0.000	0.000	0.000	0.000
158	A	189	THR	0	-0.007	-0.001	20.554	0.008	0.008	0.000	0.000	0.000	0.000
159	A	190	GLN	0	-0.017	-0.012	23.201	0.008	0.008	0.000	0.000	0.000	0.000
160	A	191	VAL	0	0.026	0.009	22.807	0.008	0.008	0.000	0.000	0.000	0.000
161	A	192	THR	0	0.011	-0.001	22.929	0.004	0.004	0.000	0.000	0.000	0.000
162	A	193	THR	0	-0.037	-0.028	25.632	0.007	0.007	0.000	0.000	0.000	0.000
163	A	194	GLU	-1	-0.932	-0.978	28.436	-0.071	-0.071	0.000	0.000	0.000	0.000
164	A	195	LEU	0	-0.001	0.002	25.738	0.006	0.006	0.000	0.000	0.000	0.000
165	A	196	VAL	0	0.059	0.042	28.553	0.007	0.007	0.000	0.000	0.000	0.000
166	A	197	GLY	0	0.006	0.005	31.083	0.005	0.005	0.000	0.000	0.000	0.000
167	A	198	TRP	0	-0.009	-0.013	32.992	0.005	0.005	0.000	0.000	0.000	0.000
168	A	199	THR	0	-0.008	-0.010	32.104	0.004	0.004	0.000	0.000	0.000	0.000
169	A	200	LEU	0	-0.015	-0.003	34.679	0.004	0.004	0.000	0.000	0.000	0.000
170	A	201	ILE	0	-0.006	-0.007	37.021	0.004	0.004	0.000	0.000	0.000	0.000
171	A	202	THR	0	-0.035	-0.036	37.250	0.005	0.005	0.000	0.000	0.000	0.000
172	A	203	GLY	0	0.029	0.008	38.426	0.003	0.003	0.000	0.000	0.000	0.000
173	A	204	GLN	0	0.007	0.004	39.788	0.001	0.001	0.000	0.000	0.000	0.000
174	A	205	GLN	0	-0.031	-0.022	42.547	0.002	0.002	0.000	0.000	0.000	0.000
175	A	206	ASP	-1	-0.786	-0.838	42.660	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	207	SER	0	-0.003	-0.008	43.890	0.002	0.002	0.000	0.000	0.000	0.000
177	A	208	GLN	0	-0.094	-0.044	45.419	0.001	0.001	0.000	0.000	0.000	0.000
178	A	209	THR	0	-0.040	0.004	47.870	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ALA)