FMO DATABASE

FMODB ID: 7236K

Calculation Name: 3NWC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NWC

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZY2

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1769138.881757
FMO2-HF: Nuclear repulsion	1699700.577137
FMO2-HF: Total energy	-69438.304619
FMO2-MP2: Total energy	-69643.621826

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:487:MET)

Summations of interaction energy for fragment #1(A:487:MET)

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.
-28.977	-18.11	28.223	-13.986	-25.102	-0.04

Interaction energy analysis for fragmet #1(A:487:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : 0.015

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	489	LEU	0	-0.007	0.002	3.038	-1.422	1.354	0.024	-1.395	-1.404	0.003
4	A	490	GLU	-1	-0.767	-0.865	3.665	-1.229	-0.849	0.012	-0.152	-0.240	-0.001
5	A	491	SER	0	-0.108	-0.066	6.150	0.394	0.394	0.000	0.000	0.000	0.000
6	A	492	SER	0	0.052	-0.029	2.134	0.777	-1.776	8.217	-2.347	-3.318	0.004
7	A	493	GLU	-1	-0.902	-0.944	2.432	-6.049	-3.185	1.558	-1.237	-3.185	-0.013
8	A	494	ARG	1	0.755	0.845	3.627	1.319	1.510	0.012	0.037	-0.240	0.000
9	A	495	GLU	-1	-0.753	-0.851	5.133	0.649	0.649	0.000	0.000	0.000	0.000
10	A	496	LEU	0	0.024	0.023	2.804	-0.798	0.215	0.189	-0.219	-0.983	0.000
11	A	497	ILE	0	0.037	0.024	5.129	-0.455	-0.395	-0.001	-0.002	-0.056	0.000
12	A	498	ALA	0	-0.048	-0.023	8.140	-0.168	-0.168	0.000	0.000	0.000	0.000
13	A	499	ALA	0	-0.022	-0.010	8.122	-0.168	-0.168	0.000	0.000	0.000	0.000
14	A	500	GLU	-1	-0.872	-0.945	8.015	2.119	2.119	0.000	0.000	0.000	0.000
15	A	501	ALA	0	-0.014	-0.005	10.969	-0.213	-0.213	0.000	0.000	0.000	0.000
16	A	502	GLN	0	-0.035	-0.025	12.924	-0.146	-0.146	0.000	0.000	0.000	0.000
17	A	503	ARG	1	0.769	0.857	12.336	-1.389	-1.389	0.000	0.000	0.000	0.000
18	A	504	GLU	-1	-0.833	-0.886	15.352	0.477	0.477	0.000	0.000	0.000	0.000
19	A	505	VAL	0	-0.102	-0.044	17.379	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	506	ARG	1	0.765	0.867	16.598	-0.582	-0.582	0.000	0.000	0.000	0.000
21	A	507	GLY	0	0.071	0.045	20.397	0.013	0.013	0.000	0.000	0.000	0.000
22	A	508	ASN	0	-0.052	-0.062	21.475	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	509	ARG	1	0.912	0.932	20.541	-0.397	-0.397	0.000	0.000	0.000	0.000
24	A	510	ALA	0	-0.001	0.002	24.414	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	511	ALA	0	0.023	0.011	24.292	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	512	GLU	-1	-0.809	-0.900	24.193	0.384	0.384	0.000	0.000	0.000	0.000
27	A	513	GLU	-1	-0.778	-0.852	27.362	0.181	0.181	0.000	0.000	0.000	0.000
28	A	514	LEU	0	-0.005	0.002	28.907	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	515	LYS	1	0.795	0.897	23.688	-0.429	-0.429	0.000	0.000	0.000	0.000
30	A	516	ARG	1	0.880	0.934	30.392	-0.205	-0.205	0.000	0.000	0.000	0.000
31	A	517	SER	0	-0.039	-0.030	33.504	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	518	GLY	0	0.015	0.015	35.421	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	519	ILE	0	-0.092	-0.046	34.421	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	520	GLY	0	0.022	0.015	33.824	0.015	0.015	0.000	0.000	0.000	0.000
35	A	521	GLY	0	0.015	-0.001	32.961	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	522	ILE	0	-0.028	-0.021	28.084	0.015	0.015	0.000	0.000	0.000	0.000
37	A	523	TYR	0	-0.059	-0.059	25.801	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	524	GLY	0	0.055	0.032	23.422	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	525	THR	0	-0.074	-0.065	19.856	0.013	0.013	0.000	0.000	0.000	0.000
40	A	526	LEU	0	-0.009	-0.014	17.393	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	527	ALA	0	0.012	0.006	15.280	0.074	0.074	0.000	0.000	0.000	0.000
42	A	528	GLU	-1	-0.806	-0.850	15.837	0.543	0.543	0.000	0.000	0.000	0.000
43	A	529	LEU	0	-0.076	-0.036	18.298	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	530	ILE	0	-0.019	-0.012	13.157	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	531	LYS	1	0.843	0.919	12.992	-0.743	-0.743	0.000	0.000	0.000	0.000
46	A	532	VAL	0	0.020	0.002	6.842	-0.184	-0.184	0.000	0.000	0.000	0.000
47	A	533	LYS	1	0.753	0.857	10.245	-0.984	-0.984	0.000	0.000	0.000	0.000
48	A	534	ASP	-1	-0.878	-0.947	6.601	0.816	0.816	0.000	0.000	0.000	0.000
49	A	535	GLU	-1	-0.892	-0.953	2.234	-7.501	-4.718	2.010	-2.451	-2.342	-0.023
50	A	536	ALA	0	0.017	0.011	2.851	5.978	6.962	3.059	-1.184	-2.859	-0.014
51	A	537	TYR	0	-0.006	-0.017	2.782	-3.942	-2.649	1.112	-0.814	-1.591	-0.013
52	A	538	ALA	0	-0.002	-0.001	3.195	-2.695	-1.447	1.030	-0.688	-1.591	0.000
53	A	539	LEU	0	-0.007	-0.003	2.336	-6.558	-8.123	9.142	-2.962	-4.615	0.024
54	A	540	ALA	0	0.027	0.014	3.638	-2.683	-2.856	0.010	0.447	-0.284	0.003
55	A	541	ILE	0	-0.010	-0.010	5.492	-1.000	-1.000	0.000	0.000	0.000	0.000
56	A	542	GLU	-1	-0.771	-0.845	7.401	1.030	1.030	0.000	0.000	0.000	0.000
57	A	543	VAL	0	-0.025	-0.011	7.608	-0.652	-0.652	0.000	0.000	0.000	0.000
58	A	544	ALA	0	-0.019	-0.001	9.473	-0.376	-0.376	0.000	0.000	0.000	0.000
59	A	545	LEU	0	-0.035	-0.009	11.418	-0.315	-0.315	0.000	0.000	0.000	0.000
60	A	546	GLY	0	0.089	0.044	12.811	-0.222	-0.222	0.000	0.000	0.000	0.000
61	A	547	ASN	0	-0.013	-0.026	14.429	0.042	0.042	0.000	0.000	0.000	0.000
62	A	548	ARG	1	0.828	0.912	17.040	-0.635	-0.635	0.000	0.000	0.000	0.000
63	A	549	ALA	0	0.084	0.049	14.327	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	550	ASP	-1	-0.820	-0.911	16.437	0.729	0.729	0.000	0.000	0.000	0.000
65	A	551	ASN	0	-0.099	-0.046	19.673	-0.111	-0.111	0.000	0.000	0.000	0.000
66	A	552	VAL	0	0.013	0.003	21.697	0.027	0.027	0.000	0.000	0.000	0.000
67	A	553	VAL	0	0.035	0.016	22.507	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	554	VAL	0	-0.028	-0.022	25.293	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	555	GLU	-1	-0.762	-0.826	29.099	0.281	0.281	0.000	0.000	0.000	0.000
70	A	556	ASP	-1	-0.845	-0.932	31.652	0.218	0.218	0.000	0.000	0.000	0.000
71	A	557	GLU	-1	-0.735	-0.877	33.437	0.224	0.224	0.000	0.000	0.000	0.000
72	A	558	LEU	0	-0.005	0.006	34.971	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	559	VAL	0	-0.038	-0.014	32.508	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	560	ALA	0	0.029	0.019	31.903	0.004	0.004	0.000	0.000	0.000	0.000
75	A	561	GLU	-1	-0.817	-0.900	33.195	0.183	0.183	0.000	0.000	0.000	0.000
76	A	562	LYS	1	0.912	0.958	36.660	-0.198	-0.198	0.000	0.000	0.000	0.000
77	A	563	ALA	0	0.058	0.033	31.930	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	564	ILE	0	-0.009	-0.011	32.616	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	565	LYS	1	0.767	0.863	34.650	-0.184	-0.184	0.000	0.000	0.000	0.000
80	A	566	TYR	0	-0.009	-0.023	34.084	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	567	LEU	0	-0.016	-0.008	30.256	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	568	LYS	1	0.938	0.972	34.328	-0.199	-0.199	0.000	0.000	0.000	0.000
83	A	569	GLU	-1	-0.870	-0.943	37.369	0.137	0.137	0.000	0.000	0.000	0.000
84	A	570	HIS	1	0.834	0.897	35.874	-0.189	-0.189	0.000	0.000	0.000	0.000
85	A	571	LYS	1	0.811	0.916	36.339	-0.153	-0.153	0.000	0.000	0.000	0.000
86	A	572	LEU	0	-0.007	0.016	31.309	0.003	0.003	0.000	0.000	0.000	0.000
87	A	573	GLY	0	0.025	0.023	30.577	0.022	0.022	0.000	0.000	0.000	0.000
88	A	574	ARG	1	0.900	0.934	29.235	-0.272	-0.272	0.000	0.000	0.000	0.000
89	A	575	LEU	0	0.063	0.047	24.948	0.015	0.015	0.000	0.000	0.000	0.000
90	A	576	THR	0	-0.052	-0.019	24.421	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	577	PHE	0	0.014	0.006	25.494	0.023	0.023	0.000	0.000	0.000	0.000
92	A	578	LEU	0	-0.003	-0.003	22.003	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	579	PRO	0	0.014	0.001	26.637	0.003	0.003	0.000	0.000	0.000	0.000
94	A	580	LEU	0	0.032	0.038	25.644	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	581	ASN	0	-0.007	0.000	29.190	0.005	0.005	0.000	0.000	0.000	0.000
96	A	582	LYS	1	0.780	0.878	31.187	-0.234	-0.234	0.000	0.000	0.000	0.000
97	A	583	ILE	0	-0.059	-0.012	25.332	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	584	LYS	1	0.913	0.938	26.547	-0.277	-0.277	0.000	0.000	0.000	0.000
99	A	585	PRO	0	0.015	0.005	23.453	0.024	0.024	0.000	0.000	0.000	0.000
100	A	586	LYS	1	0.847	0.937	20.140	-0.519	-0.519	0.000	0.000	0.000	0.000
101	A	587	HIS	0	0.022	-0.008	21.469	0.022	0.022	0.000	0.000	0.000	0.000
102	A	588	VAL	0	0.009	0.024	16.709	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	589	ASP	-1	-0.844	-0.883	19.986	0.262	0.262	0.000	0.000	0.000	0.000
104	A	590	SER	0	-0.036	-0.023	19.933	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	591	SER	0	0.002	-0.007	19.483	0.024	0.024	0.000	0.000	0.000	0.000
106	A	592	VAL	0	-0.036	-0.018	15.453	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	593	GLY	0	0.058	0.022	13.486	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	594	LEU	0	-0.009	0.015	9.692	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	595	PRO	0	0.004	0.003	11.932	0.097	0.097	0.000	0.000	0.000	0.000
110	A	596	ALA	0	0.045	0.013	10.945	0.075	0.075	0.000	0.000	0.000	0.000
111	A	597	VAL	0	-0.030	-0.029	11.955	0.134	0.134	0.000	0.000	0.000	0.000
112	A	598	ASP	-1	-0.858	-0.924	14.027	0.551	0.551	0.000	0.000	0.000	0.000
113	A	599	VAL	0	-0.009	0.009	8.571	-0.081	-0.081	0.000	0.000	0.000	0.000
114	A	600	ILE	0	-0.014	0.014	10.618	0.312	0.312	0.000	0.000	0.000	0.000
115	A	601	GLU	-1	-0.827	-0.892	12.982	0.565	0.565	0.000	0.000	0.000	0.000
116	A	602	TYR	0	0.023	0.000	16.108	0.079	0.079	0.000	0.000	0.000	0.000
117	A	603	ASP	-1	-0.839	-0.909	18.880	0.328	0.328	0.000	0.000	0.000	0.000
118	A	604	GLN	0	0.011	-0.007	22.675	0.037	0.037	0.000	0.000	0.000	0.000
119	A	605	LYS	1	0.838	0.906	24.503	-0.299	-0.299	0.000	0.000	0.000	0.000
120	A	606	ILE	0	-0.014	-0.022	20.371	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	607	GLU	-1	-0.795	-0.884	22.319	0.408	0.408	0.000	0.000	0.000	0.000
122	A	608	ASN	0	-0.046	-0.028	22.663	0.030	0.030	0.000	0.000	0.000	0.000
123	A	609	ALA	0	-0.016	-0.010	22.695	0.005	0.005	0.000	0.000	0.000	0.000
124	A	610	VAL	0	0.036	0.025	17.222	0.032	0.032	0.000	0.000	0.000	0.000
125	A	611	LYS	1	0.926	0.940	18.508	-0.415	-0.415	0.000	0.000	0.000	0.000
126	A	612	PHE	0	-0.051	-0.010	20.444	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	613	ALA	0	-0.049	-0.024	17.294	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	614	LEU	0	0.039	0.017	12.700	0.036	0.036	0.000	0.000	0.000	0.000
129	A	615	GLY	0	-0.008	0.003	15.963	0.001	0.001	0.000	0.000	0.000	0.000
130	A	616	ASP	-1	-0.903	-0.976	18.345	0.468	0.468	0.000	0.000	0.000	0.000
131	A	617	THR	0	-0.028	-0.005	11.994	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	618	VAL	0	-0.031	-0.001	13.255	0.053	0.053	0.000	0.000	0.000	0.000
133	A	619	ILE	0	0.007	0.005	6.722	0.045	0.045	0.000	0.000	0.000	0.000
134	A	620	VAL	0	-0.039	-0.021	9.372	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	621	ASN	0	0.027	-0.008	7.992	0.058	0.058	0.000	0.000	0.000	0.000
136	A	622	SER	0	-0.026	-0.034	8.864	-0.094	-0.094	0.000	0.000	0.000	0.000
137	A	623	MET	0	0.035	0.001	11.121	0.070	0.070	0.000	0.000	0.000	0.000
138	A	624	GLU	-1	-0.868	-0.921	13.763	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	625	GLU	-1	-0.804	-0.866	12.477	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	626	ALA	0	0.031	0.023	13.338	0.028	0.028	0.000	0.000	0.000	0.000
141	A	627	ARG	1	0.833	0.885	15.357	0.000	0.000	0.000	0.000	0.000	0.000
142	A	628	PRO	0	-0.043	-0.017	18.575	0.006	0.006	0.000	0.000	0.000	0.000
143	A	629	HIS	0	0.023	-0.032	17.440	0.003	0.003	0.000	0.000	0.000	0.000
144	A	630	ILE	0	0.020	0.031	18.455	0.030	0.030	0.000	0.000	0.000	0.000
145	A	631	GLY	0	0.001	0.003	20.351	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	632	LYS	1	0.827	0.948	21.733	-0.173	-0.173	0.000	0.000	0.000	0.000
147	A	633	VAL	0	-0.002	-0.011	16.972	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	634	ARG	1	0.757	0.879	14.586	-0.785	-0.785	0.000	0.000	0.000	0.000
149	A	635	MET	0	-0.052	-0.013	13.052	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	636	VAL	0	-0.013	-0.002	7.658	0.009	0.009	0.000	0.000	0.000	0.000
151	A	637	THR	0	-0.037	-0.041	7.671	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	638	ILE	0	0.013	-0.002	2.338	0.078	0.362	1.005	-0.246	-1.043	-0.001
153	A	639	GLU	-1	-0.781	-0.850	2.840	-3.030	-1.804	0.845	-0.772	-1.299	-0.009
154	A	640	GLY	0	0.011	0.014	4.731	0.337	0.393	-0.001	-0.001	-0.052	0.000
155	A	641	GLU	-1	-0.902	-0.934	6.843	0.123	0.123	0.000	0.000	0.000	0.000
156	A	642	LEU	0	-0.017	-0.014	10.120	0.070	0.070	0.000	0.000	0.000	0.000
157	A	643	TYR	0	0.005	-0.014	12.338	-0.117	-0.117	0.000	0.000	0.000	0.000
158	A	644	GLU	-1	-0.792	-0.881	15.714	0.608	0.608	0.000	0.000	0.000	0.000
159	A	645	ARG	1	0.813	0.875	18.173	-0.358	-0.358	0.000	0.000	0.000	0.000
160	A	646	SER	0	-0.043	-0.027	20.498	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	647	GLY	0	0.014	-0.001	21.341	-0.028	-0.028	0.000	0.000	0.000	0.000
162	A	648	ALA	0	-0.062	-0.015	20.737	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	649	ILE	0	0.015	0.000	16.190	0.025	0.025	0.000	0.000	0.000	0.000
164	A	650	THR	0	-0.048	-0.020	13.771	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	651	GLY	0	0.073	0.029	12.271	0.049	0.049	0.000	0.000	0.000	0.000
166	A	652	GLY	0	-0.039	-0.014	11.911	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	653	HIS	0	-0.022	0.000	10.993	0.083	0.083	0.000	0.000	0.000	0.000
168	A	654	PHE	0	0.040	0.018	9.032	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	655	ARG	1	0.803	0.887	9.269	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	656	ALA	0	0.001	-0.006	11.866	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	657	ARG	1	0.920	0.954	15.310	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	658	GLY	0	0.047	0.035	17.750	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	659	LEU	0	-0.024	-0.023	19.096	0.001	0.001	0.000	0.000	0.000	0.000
174	A	660	ALA	0	-0.002	0.000	20.957	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	661	VAL	0	0.005	-0.005	20.269	0.009	0.009	0.000	0.000	0.000	0.000
176	A	662	ASP	-1	-0.813	-0.891	22.447	-0.190	-0.190	0.000	0.000	0.000	0.000
177	A	663	THR	0	0.018	0.015	22.006	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	664	THR	0	-0.037	-0.037	23.393	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	665	LYS	1	0.880	0.938	21.733	0.333	0.333	0.000	0.000	0.000	0.000
180	A	666	LEU	0	0.019	0.004	27.363	0.008	0.008	0.000	0.000	0.000	0.000
181	A	667	ARG	1	0.898	0.953	28.440	0.147	0.147	0.000	0.000	0.000	0.000
182	A	668	LEU	0	0.036	0.034	27.730	-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:487:MET)