FMO DATABASE

FMODB ID: ZV3YN

Calculation Name: 3NI7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NI7

Chain ID: A

ChEMBL ID:

UniProt ID: Q82XH4

Base Structure: X-ray

Registration Date: 2023-09-24

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	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1961708.670604
FMO2-HF: Nuclear repulsion	1888327.533735
FMO2-HF: Total energy	-73381.13687
FMO2-MP2: Total energy	-73593.10075

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
-18.911	-11.597	3.859	-4.6	-6.572	0.038

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.854 / q_NPA : -0.947

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	8	MET	0	0.012	0.011	3.727	-6.809	-5.165	-0.005	-0.725	-0.913	0.003
4	A	9	ARG	1	0.903	0.959	2.398	-72.187	-67.927	3.817	-3.368	-4.708	0.037
5	A	10	ASP	-1	-0.817	-0.904	3.404	36.074	37.156	0.049	-0.467	-0.664	-0.002
6	A	11	ALA	0	0.044	0.021	5.095	-4.555	-4.490	-0.001	-0.004	-0.060	0.000
7	A	12	ILE	0	-0.016	-0.001	7.463	-3.848	-3.848	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.001	0.004	7.192	-3.244	-3.244	0.000	0.000	0.000	0.000
9	A	14	ASP	-1	-0.790	-0.867	9.096	23.163	23.163	0.000	0.000	0.000	0.000
10	A	15	THR	0	0.003	0.002	11.140	-2.695	-2.695	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.026	-0.012	12.353	-1.729	-1.729	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.016	-0.011	13.281	-1.743	-1.743	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.811	-0.893	15.021	16.038	16.038	0.000	0.000	0.000	0.000
14	A	19	LEU	0	0.014	0.015	16.655	-1.095	-1.095	0.000	0.000	0.000	0.000
15	A	20	ALA	0	-0.003	0.015	17.985	-0.925	-0.925	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.041	-0.016	19.152	-0.868	-0.868	0.000	0.000	0.000	0.000
17	A	22	HIS	0	-0.039	-0.028	19.930	-0.633	-0.633	0.000	0.000	0.000	0.000
18	A	23	THR	0	0.001	0.002	22.398	-0.568	-0.568	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.047	-0.029	23.324	-0.193	-0.193	0.000	0.000	0.000	0.000
20	A	25	TRP	0	0.098	0.034	15.085	0.290	0.290	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.870	-0.915	20.717	12.656	12.656	0.000	0.000	0.000	0.000
22	A	27	ALA	0	0.034	0.010	22.850	0.281	0.281	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.012	0.031	16.708	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.791	0.895	19.316	-12.873	-12.873	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.029	-0.004	13.567	0.139	0.139	0.000	0.000	0.000	0.000
26	A	31	TYR	0	0.042	0.014	16.292	0.739	0.739	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.830	-0.904	18.999	14.236	14.236	0.000	0.000	0.000	0.000
28	A	33	ILE	0	-0.012	-0.016	12.657	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.011	0.000	15.195	0.551	0.551	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.013	0.009	16.202	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	36	ARG	1	0.765	0.859	15.006	-17.881	-17.881	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.038	-0.026	11.115	0.060	0.060	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.044	-0.009	15.053	0.308	0.308	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.018	0.007	12.702	0.016	0.016	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.028	-0.056	15.920	-0.728	-0.728	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.002	-0.025	15.496	1.106	1.106	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.907	-0.963	15.052	18.131	18.131	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.801	-0.872	11.976	22.034	22.034	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.004	0.002	10.822	3.026	3.026	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.830	0.908	10.482	-16.608	-16.608	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.038	0.003	9.671	-0.084	-0.084	0.000	0.000	0.000	0.000
42	A	47	TYR	0	-0.044	-0.012	4.309	4.016	4.279	-0.001	-0.036	-0.227	0.000
43	A	48	PHE	0	-0.005	-0.015	6.606	1.996	1.996	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.833	0.904	10.338	-22.912	-22.912	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.877	-0.935	13.364	15.784	15.784	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.829	0.901	13.712	-14.188	-14.188	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.833	-0.943	14.737	17.617	17.617	0.000	0.000	0.000	0.000
48	A	53	GLU	-1	-0.786	-0.881	10.423	25.689	25.689	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.013	-0.006	9.990	2.434	2.434	0.000	0.000	0.000	0.000
50	A	55	ILE	0	-0.048	-0.017	11.370	0.370	0.370	0.000	0.000	0.000	0.000
51	A	56	ASP	-1	-0.848	-0.923	12.139	20.721	20.721	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.017	0.018	7.228	0.772	0.772	0.000	0.000	0.000	0.000
53	A	58	TRP	0	-0.023	-0.014	8.673	1.227	1.227	0.000	0.000	0.000	0.000
54	A	59	PHE	0	-0.016	-0.020	10.905	-1.233	-1.233	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.781	-0.862	8.848	27.555	27.555	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.719	0.828	6.609	-29.630	-29.630	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.000	0.012	9.253	-1.100	-1.100	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.821	-0.913	12.588	19.165	19.165	0.000	0.000	0.000	0.000
59	A	64	SER	0	-0.074	-0.040	8.944	-0.561	-0.561	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.837	0.884	10.848	-18.861	-18.861	0.000	0.000	0.000	0.000
61	A	66	MET	0	-0.011	0.009	13.050	-1.456	-1.456	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.004	-0.005	11.829	-0.965	-0.965	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.792	0.871	11.374	-22.569	-22.569	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.796	-0.871	14.580	14.598	14.598	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.002	0.016	17.978	-0.786	-0.786	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.856	-0.911	15.050	18.879	18.879	0.000	0.000	0.000	0.000
67	A	72	SER	0	-0.055	-0.026	19.143	-0.577	-0.577	0.000	0.000	0.000	0.000
68	A	73	ALA	0	0.033	-0.006	20.400	-0.429	-0.429	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.041	0.026	23.888	-0.328	-0.328	0.000	0.000	0.000	0.000
70	A	75	PHE	0	-0.002	-0.003	22.434	-0.340	-0.340	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.038	-0.035	23.999	-0.260	-0.260	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.909	-0.946	26.833	10.034	10.034	0.000	0.000	0.000	0.000
73	A	78	LEU	0	-0.076	-0.011	25.735	-0.301	-0.301	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.030	0.008	29.604	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.040	0.011	29.695	0.296	0.296	0.000	0.000	0.000	0.000
76	A	81	SER	0	0.011	-0.004	29.384	0.335	0.335	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.923	-0.967	29.279	9.859	9.859	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.838	0.928	25.818	-10.408	-10.408	0.000	0.000	0.000	0.000
79	A	84	ILE	0	0.048	0.015	24.732	0.480	0.480	0.000	0.000	0.000	0.000
80	A	85	HIS	0	-0.078	-0.051	25.192	0.394	0.394	0.000	0.000	0.000	0.000
81	A	86	HIS	0	0.004	0.008	21.623	0.428	0.428	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.022	0.013	19.496	0.484	0.484	0.000	0.000	0.000	0.000
83	A	88	ILE	0	0.042	0.010	20.137	0.628	0.628	0.000	0.000	0.000	0.000
84	A	89	MET	0	-0.029	-0.015	21.557	0.120	0.120	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.004	0.009	16.919	0.254	0.254	0.000	0.000	0.000	0.000
86	A	91	TRP	0	-0.011	-0.018	16.305	0.144	0.144	0.000	0.000	0.000	0.000
87	A	92	LEU	0	-0.002	-0.020	17.384	0.403	0.403	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.801	-0.867	19.452	13.217	13.217	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.040	-0.016	13.738	0.213	0.213	0.000	0.000	0.000	0.000
90	A	95	LEU	0	0.022	0.016	14.889	0.489	0.489	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.080	-0.035	16.685	-0.314	-0.314	0.000	0.000	0.000	0.000
92	A	97	VAL	0	0.010	0.007	14.465	-0.629	-0.629	0.000	0.000	0.000	0.000
93	A	98	GLN	0	0.012	-0.001	16.594	-0.743	-0.743	0.000	0.000	0.000	0.000
94	A	99	ARG	1	0.871	0.946	18.410	-11.507	-11.507	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.799	0.906	21.170	-13.060	-13.060	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.026	0.016	17.280	-0.353	-0.353	0.000	0.000	0.000	0.000
97	A	102	THR	0	0.065	0.029	17.789	0.336	0.336	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.812	0.881	19.244	-11.453	-11.453	0.000	0.000	0.000	0.000
99	A	104	GLN	0	-0.014	-0.020	21.991	0.029	0.029	0.000	0.000	0.000	0.000
100	A	105	MET	0	0.003	0.016	14.326	-0.191	-0.191	0.000	0.000	0.000	0.000
101	A	106	ILE	0	-0.023	-0.002	20.002	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	107	MET	0	-0.061	-0.040	22.448	-0.613	-0.613	0.000	0.000	0.000	0.000
103	A	108	SER	0	-0.006	0.008	22.174	-0.311	-0.311	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.897	0.969	17.723	-16.897	-16.897	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.007	0.004	24.109	-0.088	-0.088	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.931	-0.973	27.803	9.387	9.387	0.000	0.000	0.000	0.000
107	A	112	PHE	0	0.056	0.041	29.466	-0.097	-0.097	0.000	0.000	0.000	0.000
108	A	113	GLY	0	0.002	-0.002	29.503	0.084	0.084	0.000	0.000	0.000	0.000
109	A	114	HIS	0	0.015	0.002	22.776	0.340	0.340	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.005	0.013	24.662	0.585	0.585	0.000	0.000	0.000	0.000
111	A	116	HIS	0	0.004	-0.005	19.675	-0.286	-0.286	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.022	0.008	18.791	0.587	0.587	0.000	0.000	0.000	0.000
113	A	118	GLN	0	-0.055	-0.043	21.032	0.121	0.121	0.000	0.000	0.000	0.000
114	A	119	ILE	0	0.012	0.013	23.153	0.104	0.104	0.000	0.000	0.000	0.000
115	A	120	PRO	0	0.019	0.009	18.146	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	121	ALA	0	0.018	0.012	19.695	0.470	0.470	0.000	0.000	0.000	0.000
117	A	122	VAL	0	0.012	0.008	20.682	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	123	MET	0	0.003	0.018	20.414	-0.394	-0.394	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.748	0.833	12.022	-23.217	-23.217	0.000	0.000	0.000	0.000
120	A	125	VAL	0	-0.004	0.011	19.136	-0.047	-0.047	0.000	0.000	0.000	0.000
121	A	126	SER	0	-0.016	-0.017	22.207	-0.403	-0.403	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.975	0.987	16.807	-18.508	-18.508	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.019	-0.023	19.075	0.298	0.298	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.017	-0.015	20.511	-0.254	-0.254	0.000	0.000	0.000	0.000
125	A	130	GLN	0	-0.046	-0.037	24.112	0.122	0.122	0.000	0.000	0.000	0.000
126	A	131	TRP	0	0.032	0.014	17.755	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	132	VAL	0	0.009	-0.003	21.164	-0.179	-0.179	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.775	0.878	23.037	-10.600	-10.600	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.927	-0.956	23.675	12.537	12.537	0.000	0.000	0.000	0.000
130	A	135	ALA	0	0.001	0.008	21.094	-0.255	-0.255	0.000	0.000	0.000	0.000
131	A	136	ALA	0	-0.002	0.005	23.000	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	137	GLN	0	-0.046	-0.015	26.173	-0.768	-0.768	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.832	0.915	22.681	-12.521	-12.521	0.000	0.000	0.000	0.000
134	A	146	ALA	0	0.045	0.024	32.680	0.048	0.048	0.000	0.000	0.000	0.000
135	A	147	LEU	0	-0.014	-0.025	32.002	-0.180	-0.180	0.000	0.000	0.000	0.000
136	A	148	GLU	-1	-0.838	-0.919	32.731	9.368	9.368	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.783	-0.863	29.615	11.130	11.130	0.000	0.000	0.000	0.000
138	A	150	SER	0	0.032	0.036	30.769	0.300	0.300	0.000	0.000	0.000	0.000
139	A	151	THR	0	0.029	0.020	32.697	0.101	0.101	0.000	0.000	0.000	0.000
140	A	152	LEU	0	0.018	0.009	27.264	0.036	0.036	0.000	0.000	0.000	0.000
141	A	153	THR	0	0.028	-0.004	27.289	0.438	0.438	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.041	-0.031	28.658	0.151	0.151	0.000	0.000	0.000	0.000
143	A	155	ILE	0	-0.002	-0.005	29.763	0.044	0.044	0.000	0.000	0.000	0.000
144	A	156	TYR	0	0.000	0.019	20.350	-0.115	-0.115	0.000	0.000	0.000	0.000
145	A	157	LEU	0	0.025	0.012	25.232	0.232	0.232	0.000	0.000	0.000	0.000
146	A	158	MET	0	-0.027	-0.014	27.358	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	159	THR	0	-0.015	-0.025	26.499	-0.171	-0.171	0.000	0.000	0.000	0.000
148	A	160	PHE	0	0.034	0.020	20.172	0.078	0.078	0.000	0.000	0.000	0.000
149	A	161	PHE	0	0.027	-0.020	25.218	0.143	0.143	0.000	0.000	0.000	0.000
150	A	162	PHE	0	-0.050	-0.012	27.583	-0.235	-0.235	0.000	0.000	0.000	0.000
151	A	163	TRP	0	0.060	0.014	19.906	-0.130	-0.130	0.000	0.000	0.000	0.000
152	A	164	MET	0	-0.054	-0.011	23.052	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.897	0.943	25.621	-10.110	-10.110	0.000	0.000	0.000	0.000
154	A	166	ASP	-1	-0.702	-0.774	28.030	9.753	9.753	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.817	-0.891	28.077	11.149	11.149	0.000	0.000	0.000	0.000
156	A	168	SER	0	-0.060	-0.037	29.823	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	169	GLU	-1	-0.762	-0.865	28.539	9.770	9.770	0.000	0.000	0.000	0.000
158	A	170	ASN	0	-0.068	-0.049	24.405	-0.378	-0.378	0.000	0.000	0.000	0.000
159	A	171	SER	0	0.020	0.029	25.807	0.337	0.337	0.000	0.000	0.000	0.000
160	A	172	ARG	1	0.891	0.924	27.649	-9.426	-9.426	0.000	0.000	0.000	0.000
161	A	173	HIS	0	-0.033	-0.025	30.711	-0.399	-0.399	0.000	0.000	0.000	0.000
162	A	174	THR	0	-0.004	-0.035	26.066	-0.088	-0.088	0.000	0.000	0.000	0.000
163	A	175	ARG	1	0.770	0.851	23.363	-12.115	-12.115	0.000	0.000	0.000	0.000
164	A	176	GLN	0	0.050	0.033	29.279	-0.321	-0.321	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.009	0.002	30.914	-0.240	-0.240	0.000	0.000	0.000	0.000
166	A	178	LEU	0	0.037	0.028	26.416	-0.217	-0.217	0.000	0.000	0.000	0.000
167	A	179	LYS	1	0.937	0.978	29.962	-10.072	-10.072	0.000	0.000	0.000	0.000
168	A	180	ARG	1	0.910	0.951	32.548	-8.225	-8.225	0.000	0.000	0.000	0.000
169	A	181	HIS	0	-0.020	-0.011	33.086	-0.339	-0.339	0.000	0.000	0.000	0.000
170	A	182	LEU	0	0.003	0.003	28.581	-0.128	-0.128	0.000	0.000	0.000	0.000
171	A	183	THR	0	-0.031	-0.019	33.270	-0.095	-0.095	0.000	0.000	0.000	0.000
172	A	184	MET	0	-0.039	-0.026	36.265	-0.257	-0.257	0.000	0.000	0.000	0.000
173	A	185	ALA	0	0.008	0.013	35.355	-0.169	-0.169	0.000	0.000	0.000	0.000
174	A	186	ALA	0	-0.016	-0.001	35.409	-0.142	-0.142	0.000	0.000	0.000	0.000
175	A	187	TRP	0	-0.058	-0.030	37.348	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.066	-0.025	39.660	-0.275	-0.275	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)