FMO DATABASE

FMODB ID: J37Z9

Calculation Name: 2I1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I1S

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PRU3

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1972680.563467
FMO2-HF: Nuclear repulsion	1899812.128795
FMO2-HF: Total energy	-72868.434672
FMO2-MP2: Total energy	-73082.379014

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-7.392	-6.488	4.456	-2.348	-3.009	0.016

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / 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].
3	A	6	GLU	-1	-0.866	-0.926	3.867	7.198	8.667	-0.012	-0.684	-0.772	0.002
4	A	7	LYS	1	0.852	0.925	6.984	-0.955	-0.955	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.020	0.016	8.731	0.077	0.077	0.000	0.000	0.000	0.000
6	A	9	TYR	0	-0.006	-0.012	11.098	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	10	HIS	0	0.006	0.008	14.326	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.033	0.014	16.329	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.877	0.947	19.328	-0.115	-0.115	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.024	0.018	19.921	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.043	-0.039	24.038	0.014	0.014	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.070	0.051	27.816	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.798	0.885	30.067	0.004	0.004	0.000	0.000	0.000	0.000
14	A	17	GLY	0	-0.002	-0.009	32.676	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	18	ILE	0	0.052	0.053	33.955	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.139	-0.063	36.020	0.006	0.006	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.078	0.025	36.850	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	21	GLN	0	0.015	0.020	30.818	0.012	0.012	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.104	0.082	29.474	0.011	0.011	0.000	0.000	0.000	0.000
20	A	23	TRP	0	-0.112	-0.058	25.525	0.009	0.009	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.854	0.927	23.154	-0.111	-0.111	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.798	0.883	20.950	-0.248	-0.248	0.000	0.000	0.000	0.000
23	A	26	ILE	0	0.084	0.048	16.523	0.020	0.020	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.043	-0.025	13.466	0.105	0.105	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.069	0.030	11.743	0.051	0.051	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.046	0.023	6.545	0.033	0.033	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.821	-0.916	7.521	0.438	0.438	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.033	-0.025	3.446	-0.409	0.205	0.016	-0.267	-0.362	0.001
29	A	32	TYR	0	0.047	0.023	7.546	-0.263	-0.263	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.070	-0.051	9.544	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	34	PHE	0	0.043	0.009	12.224	0.109	0.109	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.019	0.018	14.495	0.048	0.048	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.813	-0.872	10.625	-0.567	-0.567	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.008	-0.005	13.284	0.095	0.095	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.041	0.000	15.544	0.054	0.054	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.891	0.937	12.566	0.415	0.415	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.022	-0.013	15.030	0.039	0.039	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.037	-0.026	16.982	0.031	0.031	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.035	0.005	20.327	0.013	0.013	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.041	0.034	18.819	0.008	0.008	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.066	-0.054	19.955	0.019	0.019	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.112	-0.050	22.461	0.013	0.013	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.911	-0.931	24.543	0.050	0.050	0.000	0.000	0.000	0.000
44	A	47	TRP	0	-0.063	-0.036	24.780	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.838	-0.906	24.423	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.849	-0.935	21.967	-0.149	-0.149	0.000	0.000	0.000	0.000
47	A	50	TYR	0	-0.094	-0.056	24.942	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	51	HIS	1	0.768	0.900	27.535	0.043	0.043	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.019	-0.005	26.744	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	53	HIS	1	0.838	0.896	20.735	0.172	0.172	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.910	-0.929	23.783	-0.124	-0.124	0.000	0.000	0.000	0.000
52	A	55	PHE	0	-0.016	-0.014	18.843	0.023	0.023	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.853	-0.912	23.890	-0.084	-0.084	0.000	0.000	0.000	0.000
54	A	57	MET	0	-0.071	-0.024	20.121	0.012	0.012	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.023	0.024	24.684	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.021	0.006	22.313	0.004	0.004	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.013	-0.001	20.169	0.009	0.009	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.781	0.867	17.098	0.286	0.286	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.036	-0.023	23.604	0.003	0.003	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.002	0.010	26.552	0.009	0.009	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.024	-0.005	27.821	0.013	0.013	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.000	0.000	27.108	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.788	-0.864	23.128	-0.187	-0.187	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.816	0.883	25.214	0.106	0.106	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.048	-0.024	19.332	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.084	0.026	21.987	0.026	0.026	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.027	0.025	21.273	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.832	-0.876	19.108	-0.463	-0.463	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.049	0.027	22.659	0.009	0.009	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.998	-0.984	25.950	-0.206	-0.206	0.000	0.000	0.000	0.000
71	A	81	PRO	0	0.019	0.002	28.071	0.002	0.002	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.027	-0.011	24.634	0.012	0.012	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.022	-0.002	19.842	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	84	SER	0	-0.024	-0.048	18.523	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.793	-0.896	17.837	-0.279	-0.279	0.000	0.000	0.000	0.000
76	A	86	LYS	1	0.885	0.932	14.516	0.409	0.409	0.000	0.000	0.000	0.000
77	A	87	LYS	1	0.866	0.907	13.522	0.361	0.361	0.000	0.000	0.000	0.000
78	A	88	ALA	0	0.042	0.039	14.132	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	89	LYS	1	0.852	0.922	9.302	0.847	0.847	0.000	0.000	0.000	0.000
80	A	90	LEU	0	0.045	0.021	12.400	0.083	0.083	0.000	0.000	0.000	0.000
81	A	91	SER	0	0.039	0.015	11.108	0.012	0.012	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.923	-0.928	13.061	-0.477	-0.477	0.000	0.000	0.000	0.000
83	A	93	TYR	0	-0.061	-0.074	15.568	0.007	0.007	0.000	0.000	0.000	0.000
84	A	94	PHE	0	0.001	0.009	16.491	0.040	0.040	0.000	0.000	0.000	0.000
85	A	95	THR	0	-0.020	-0.032	17.101	0.013	0.013	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.033	-0.033	19.394	0.016	0.016	0.000	0.000	0.000	0.000
87	A	97	GLU	-1	-0.867	-0.921	21.846	0.065	0.065	0.000	0.000	0.000	0.000
88	A	98	ASN	0	-0.058	-0.037	21.599	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	99	LYS	1	0.852	0.933	21.770	-0.173	-0.173	0.000	0.000	0.000	0.000
90	A	100	GLU	-1	-0.789	-0.889	22.841	0.079	0.079	0.000	0.000	0.000	0.000
91	A	101	ALA	0	0.023	0.012	22.479	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.057	-0.020	24.459	0.024	0.024	0.000	0.000	0.000	0.000
93	A	103	TYR	0	0.017	-0.024	21.725	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	104	THR	0	0.004	-0.003	25.087	0.019	0.019	0.000	0.000	0.000	0.000
95	A	105	TYR	0	-0.073	-0.075	25.982	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.697	-0.852	27.762	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	107	PHE	0	-0.107	-0.067	28.422	0.001	0.001	0.000	0.000	0.000	0.000
98	A	108	GLY	0	-0.035	-0.004	33.402	0.000	0.000	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.767	-0.900	34.170	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	110	ASN	0	-0.104	-0.046	32.892	0.001	0.001	0.000	0.000	0.000	0.000
101	A	111	TRP	0	0.081	0.066	29.872	0.011	0.011	0.000	0.000	0.000	0.000
102	A	112	GLN	0	-0.010	-0.012	28.929	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	113	VAL	0	0.003	0.009	24.370	0.014	0.014	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.829	0.913	26.122	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	115	VAL	0	0.030	0.014	20.353	0.022	0.022	0.000	0.000	0.000	0.000
106	A	116	ARG	1	0.831	0.891	22.995	-0.109	-0.109	0.000	0.000	0.000	0.000
107	A	117	LEU	0	0.013	0.022	17.353	0.035	0.035	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.893	-0.932	20.458	0.223	0.223	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.862	0.910	18.729	-0.420	-0.420	0.000	0.000	0.000	0.000
110	A	120	ILE	0	0.048	0.036	13.621	0.027	0.027	0.000	0.000	0.000	0.000
111	A	121	LEU	0	-0.048	-0.021	14.331	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	122	PRO	0	0.023	-0.002	11.134	0.059	0.059	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.875	0.954	2.279	-15.357	-16.536	4.452	-1.397	-1.875	0.013
114	A	124	LYS	1	0.909	0.955	9.973	-0.792	-0.792	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.825	-0.929	10.341	1.980	1.980	0.000	0.000	0.000	0.000
116	A	126	GLY	0	-0.042	-0.026	10.899	-0.256	-0.256	0.000	0.000	0.000	0.000
117	A	127	VAL	0	-0.100	-0.037	11.230	-0.215	-0.215	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.922	-0.948	9.379	1.110	1.110	0.000	0.000	0.000	0.000
119	A	129	TYR	0	-0.062	-0.029	8.306	-0.088	-0.088	0.000	0.000	0.000	0.000
120	A	130	PRO	0	0.002	-0.005	9.442	0.052	0.052	0.000	0.000	0.000	0.000
121	A	131	ILE	0	-0.005	0.009	12.193	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	132	CYS	0	0.000	0.001	15.371	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	133	THR	0	-0.065	-0.037	18.365	0.010	0.010	0.000	0.000	0.000	0.000
124	A	134	ALA	0	-0.008	-0.016	20.967	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.043	0.002	24.064	0.002	0.002	0.000	0.000	0.000	0.000
126	A	136	LYS	1	0.851	0.931	26.839	-0.121	-0.121	0.000	0.000	0.000	0.000
127	A	137	ARG	1	0.847	0.905	30.540	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	138	ALA	0	0.109	0.083	30.949	0.010	0.010	0.000	0.000	0.000	0.000
129	A	139	ALA	0	-0.059	-0.040	28.435	0.001	0.001	0.000	0.000	0.000	0.000
130	A	140	VAL	0	-0.028	-0.001	30.528	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	141	PRO	0	0.083	0.043	31.234	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	142	GLU	-1	-0.713	-0.830	28.328	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.897	-0.952	32.333	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.027	-0.022	34.757	0.002	0.002	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.046	0.020	37.221	0.003	0.003	0.000	0.000	0.000	0.000
136	A	146	GLY	0	-0.003	-0.006	35.817	0.000	0.000	0.000	0.000	0.000	0.000
137	A	147	VAL	0	-0.094	-0.059	34.966	0.004	0.004	0.000	0.000	0.000	0.000
138	A	148	TRP	0	-0.048	-0.022	37.321	0.005	0.005	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.107	0.073	40.472	0.003	0.003	0.000	0.000	0.000	0.000
140	A	150	TYR	0	0.052	0.016	35.627	0.003	0.003	0.000	0.000	0.000	0.000
141	A	151	GLU	-1	-0.801	-0.932	38.948	0.046	0.046	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.965	-0.984	41.096	0.009	0.009	0.000	0.000	0.000	0.000
143	A	153	MET	0	0.031	0.024	39.587	0.001	0.001	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.020	-0.015	38.299	0.004	0.004	0.000	0.000	0.000	0.000
145	A	155	GLU	-1	-0.889	-0.928	42.754	0.038	0.038	0.000	0.000	0.000	0.000
146	A	156	VAL	0	0.022	0.026	46.255	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	LEU	0	0.003	-0.009	42.124	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.655	0.814	45.219	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	159	ASP	-1	-0.943	-0.976	48.436	0.025	0.025	0.000	0.000	0.000	0.000
150	A	160	SER	0	-0.038	-0.047	51.644	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.969	-0.963	52.530	0.022	0.022	0.000	0.000	0.000	0.000
152	A	162	HIS	0	-0.063	-0.010	51.584	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	163	GLU	-1	-0.928	-0.983	53.486	0.013	0.013	0.000	0.000	0.000	0.000
154	A	164	GLU	-1	-0.933	-0.957	48.854	0.006	0.006	0.000	0.000	0.000	0.000
155	A	165	TYR	0	-0.014	0.012	48.044	0.001	0.001	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.949	-0.984	48.148	0.017	0.017	0.000	0.000	0.000	0.000
157	A	167	ASP	-1	-0.929	-0.963	47.792	0.007	0.007	0.000	0.000	0.000	0.000
158	A	168	THR	0	-0.017	-0.022	43.938	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	169	VAL	0	-0.016	-0.010	43.450	0.002	0.002	0.000	0.000	0.000	0.000
160	A	170	LEU	0	-0.066	-0.029	43.212	0.001	0.001	0.000	0.000	0.000	0.000
161	A	171	TRP	0	-0.078	-0.033	36.844	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	172	LEU	0	-0.034	-0.019	38.129	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	173	GLY	0	0.010	0.021	38.304	0.003	0.003	0.000	0.000	0.000	0.000
164	A	174	ASP	-1	-0.958	-0.993	40.494	0.031	0.031	0.000	0.000	0.000	0.000
165	A	175	ASP	-1	-1.006	-1.000	36.850	0.050	0.050	0.000	0.000	0.000	0.000
166	A	176	PHE	0	0.004	0.004	34.415	0.008	0.008	0.000	0.000	0.000	0.000
167	A	177	ASP	-1	-0.844	-0.923	36.768	0.079	0.079	0.000	0.000	0.000	0.000
168	A	178	PRO	0	0.034	0.016	36.161	0.005	0.005	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.861	-0.927	35.656	0.079	0.079	0.000	0.000	0.000	0.000
170	A	180	TYR	0	-0.118	-0.064	29.793	0.013	0.013	0.000	0.000	0.000	0.000
171	A	181	PHE	0	-0.008	-0.024	24.019	0.004	0.004	0.000	0.000	0.000	0.000
172	A	182	ASP	-1	-0.785	-0.858	26.432	0.216	0.216	0.000	0.000	0.000	0.000
173	A	183	PRO	0	-0.045	-0.030	22.218	0.001	0.001	0.000	0.000	0.000	0.000
174	A	184	LYS	1	0.750	0.836	22.010	-0.191	-0.191	0.000	0.000	0.000	0.000
175	A	185	ASP	-1	-0.794	-0.865	23.122	0.154	0.154	0.000	0.000	0.000	0.000
176	A	186	VAL	0	-0.045	-0.020	19.531	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	187	SER	0	-0.022	0.001	19.617	0.033	0.033	0.000	0.000	0.000	0.000
178	A	188	PHE	0	-0.015	-0.010	14.781	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)