FMO DATABASE

FMODB ID: MV6NZ

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1765218.147939
FMO2-HF: Nuclear repulsion	1695780.219917
FMO2-HF: Total energy	-69437.928021
FMO2-MP2: Total energy	-69643.259259

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.
-23.767	-14.771	25.918	-11.729	-23.188	-0.016

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 : 0.008 / q_NPA : 0.018

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	-0.004	-0.002	3.275	-0.930	1.290	0.008	-1.057	-1.171	0.003
4	A	490	GLU	-1	-0.757	-0.860	3.308	-1.860	-1.277	0.053	-0.273	-0.364	-0.002
5	A	491	SER	0	-0.065	-0.042	5.443	0.408	0.408	0.000	0.000	0.000	0.000
6	A	492	SER	0	0.039	-0.023	2.188	0.258	-1.362	6.650	-1.991	-3.040	0.004
7	A	493	GLU	-1	-0.879	-0.928	1.943	-6.056	-4.233	4.144	-1.859	-4.108	-0.012
8	A	494	ARG	1	0.756	0.844	3.494	1.325	1.472	0.023	0.110	-0.280	0.000
9	A	495	GLU	-1	-0.745	-0.841	4.912	0.785	0.785	0.000	0.000	0.000	0.000
10	A	496	LEU	0	0.046	0.030	3.019	-0.805	0.154	0.105	-0.207	-0.858	0.000
11	A	497	ILE	0	0.036	0.024	5.280	-0.505	-0.451	-0.001	-0.002	-0.052	0.000
12	A	498	ALA	0	-0.059	-0.027	8.205	-0.177	-0.177	0.000	0.000	0.000	0.000
13	A	499	ALA	0	-0.013	-0.013	8.283	-0.171	-0.171	0.000	0.000	0.000	0.000
14	A	500	GLU	-1	-0.893	-0.951	8.212	2.241	2.241	0.000	0.000	0.000	0.000
15	A	501	ALA	0	-0.020	-0.011	11.066	-0.225	-0.225	0.000	0.000	0.000	0.000
16	A	502	GLN	0	-0.050	-0.027	13.144	-0.151	-0.151	0.000	0.000	0.000	0.000
17	A	503	ARG	1	0.754	0.834	12.331	-1.458	-1.458	0.000	0.000	0.000	0.000
18	A	504	GLU	-1	-0.889	-0.924	15.455	0.492	0.492	0.000	0.000	0.000	0.000
19	A	505	VAL	0	-0.086	-0.035	17.356	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	506	ARG	1	0.829	0.917	16.609	-0.624	-0.624	0.000	0.000	0.000	0.000
21	A	507	GLY	0	0.074	0.041	20.398	0.014	0.014	0.000	0.000	0.000	0.000
22	A	508	ASN	0	-0.023	-0.026	21.694	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	509	ARG	1	0.923	0.951	20.789	-0.402	-0.402	0.000	0.000	0.000	0.000
24	A	510	ALA	0	0.007	-0.002	24.718	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	511	ALA	0	0.002	-0.002	24.361	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	512	GLU	-1	-0.806	-0.905	24.393	0.386	0.386	0.000	0.000	0.000	0.000
27	A	513	GLU	-1	-0.797	-0.879	27.152	0.186	0.186	0.000	0.000	0.000	0.000
28	A	514	LEU	0	0.024	0.012	29.229	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	515	LYS	1	0.771	0.907	24.185	-0.423	-0.423	0.000	0.000	0.000	0.000
30	A	516	ARG	1	0.894	0.941	31.042	-0.204	-0.204	0.000	0.000	0.000	0.000
31	A	517	SER	0	-0.014	-0.017	34.001	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	518	GLY	0	-0.020	-0.007	35.702	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	519	ILE	0	-0.082	-0.037	34.970	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	520	GLY	0	0.020	0.017	34.464	0.011	0.011	0.000	0.000	0.000	0.000
35	A	521	GLY	0	0.025	0.000	32.995	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	522	ILE	0	-0.024	-0.021	28.377	0.013	0.013	0.000	0.000	0.000	0.000
37	A	523	TYR	0	-0.040	-0.052	25.959	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	524	GLY	0	0.040	0.033	23.986	0.003	0.003	0.000	0.000	0.000	0.000
39	A	525	THR	0	-0.058	-0.064	20.204	0.014	0.014	0.000	0.000	0.000	0.000
40	A	526	LEU	0	-0.006	-0.015	17.705	0.000	0.000	0.000	0.000	0.000	0.000
41	A	527	ALA	0	0.018	0.013	15.495	0.068	0.068	0.000	0.000	0.000	0.000
42	A	528	GLU	-1	-0.814	-0.855	15.934	0.561	0.561	0.000	0.000	0.000	0.000
43	A	529	LEU	0	-0.083	-0.043	18.415	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	530	ILE	0	-0.041	-0.008	13.339	-0.062	-0.062	0.000	0.000	0.000	0.000
45	A	531	LYS	1	0.854	0.927	13.311	-0.615	-0.615	0.000	0.000	0.000	0.000
46	A	532	VAL	0	0.030	0.002	6.946	-0.203	-0.203	0.000	0.000	0.000	0.000
47	A	533	LYS	1	0.747	0.856	10.398	-0.901	-0.901	0.000	0.000	0.000	0.000
48	A	534	ASP	-1	-0.868	-0.945	6.847	0.643	0.643	0.000	0.000	0.000	0.000
49	A	535	GLU	-1	-0.920	-0.956	2.061	-1.466	-1.188	1.727	-0.714	-1.291	-0.001
50	A	536	ALA	0	0.022	0.017	3.019	4.690	6.519	1.593	-1.058	-2.364	-0.011
51	A	537	TYR	0	-0.024	-0.033	2.738	-3.022	-1.737	1.448	-1.060	-1.672	-0.015
52	A	538	ALA	0	-0.002	0.002	3.354	-2.680	-1.450	0.562	-0.565	-1.227	0.000
53	A	539	LEU	0	0.030	0.014	2.456	-5.784	-7.126	8.511	-2.682	-4.486	0.022
54	A	540	ALA	0	0.011	0.009	3.749	-2.807	-3.065	0.009	0.493	-0.245	0.003
55	A	541	ILE	0	-0.005	-0.010	5.614	-0.944	-0.944	0.000	0.000	0.000	0.000
56	A	542	GLU	-1	-0.774	-0.840	7.330	1.161	1.161	0.000	0.000	0.000	0.000
57	A	543	VAL	0	-0.024	-0.014	7.463	-0.693	-0.693	0.000	0.000	0.000	0.000
58	A	544	ALA	0	-0.031	-0.012	9.555	-0.397	-0.397	0.000	0.000	0.000	0.000
59	A	545	LEU	0	-0.026	-0.005	11.553	-0.314	-0.314	0.000	0.000	0.000	0.000
60	A	546	GLY	0	0.073	0.040	12.854	-0.227	-0.227	0.000	0.000	0.000	0.000
61	A	547	ASN	0	0.000	-0.028	14.500	0.045	0.045	0.000	0.000	0.000	0.000
62	A	548	ARG	1	0.839	0.926	17.347	-0.632	-0.632	0.000	0.000	0.000	0.000
63	A	549	ALA	0	0.059	0.045	14.716	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	550	ASP	-1	-0.811	-0.915	16.799	0.753	0.753	0.000	0.000	0.000	0.000
65	A	551	ASN	0	-0.116	-0.058	20.043	-0.106	-0.106	0.000	0.000	0.000	0.000
66	A	552	VAL	0	0.028	0.014	22.035	0.025	0.025	0.000	0.000	0.000	0.000
67	A	553	VAL	0	0.027	0.016	22.828	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	554	VAL	0	-0.040	-0.030	25.639	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	555	GLU	-1	-0.763	-0.847	29.421	0.271	0.271	0.000	0.000	0.000	0.000
70	A	556	ASP	-1	-0.844	-0.931	32.068	0.215	0.215	0.000	0.000	0.000	0.000
71	A	557	GLU	-1	-0.742	-0.880	33.723	0.220	0.220	0.000	0.000	0.000	0.000
72	A	558	LEU	0	-0.010	0.003	35.070	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	559	VAL	0	-0.030	-0.011	32.890	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	560	ALA	0	0.020	0.017	32.139	0.004	0.004	0.000	0.000	0.000	0.000
75	A	561	GLU	-1	-0.843	-0.916	33.455	0.182	0.182	0.000	0.000	0.000	0.000
76	A	562	LYS	1	0.901	0.950	36.777	-0.193	-0.193	0.000	0.000	0.000	0.000
77	A	563	ALA	0	0.050	0.025	32.455	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	564	ILE	0	-0.006	-0.007	32.761	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	565	LYS	1	0.815	0.893	35.030	-0.183	-0.183	0.000	0.000	0.000	0.000
80	A	566	TYR	0	-0.008	-0.014	34.247	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	567	LEU	0	-0.009	-0.007	30.597	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	568	LYS	1	0.914	0.963	34.657	-0.198	-0.198	0.000	0.000	0.000	0.000
83	A	569	GLU	-1	-0.893	-0.955	37.597	0.140	0.140	0.000	0.000	0.000	0.000
84	A	570	HIS	1	0.838	0.916	36.231	-0.192	-0.192	0.000	0.000	0.000	0.000
85	A	571	LYS	1	0.821	0.924	36.299	-0.154	-0.154	0.000	0.000	0.000	0.000
86	A	572	LEU	0	0.015	0.023	31.476	0.004	0.004	0.000	0.000	0.000	0.000
87	A	573	GLY	0	0.025	0.025	30.521	0.022	0.022	0.000	0.000	0.000	0.000
88	A	574	ARG	1	0.916	0.940	29.170	-0.279	-0.279	0.000	0.000	0.000	0.000
89	A	575	LEU	0	0.067	0.036	25.348	0.017	0.017	0.000	0.000	0.000	0.000
90	A	576	THR	0	-0.045	-0.011	24.641	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	577	PHE	0	0.020	0.006	25.740	0.025	0.025	0.000	0.000	0.000	0.000
92	A	578	LEU	0	-0.006	-0.005	22.306	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	579	PRO	0	0.000	0.011	26.925	0.002	0.002	0.000	0.000	0.000	0.000
94	A	580	LEU	0	0.048	0.034	26.176	0.000	0.000	0.000	0.000	0.000	0.000
95	A	581	ASN	0	-0.009	-0.012	29.570	0.008	0.008	0.000	0.000	0.000	0.000
96	A	582	LYS	1	0.774	0.870	31.477	-0.228	-0.228	0.000	0.000	0.000	0.000
97	A	583	ILE	0	-0.079	-0.030	25.367	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	584	LYS	1	0.964	0.974	27.426	-0.261	-0.261	0.000	0.000	0.000	0.000
99	A	585	PRO	0	0.008	0.007	23.864	0.026	0.026	0.000	0.000	0.000	0.000
100	A	586	LYS	1	0.831	0.930	20.460	-0.506	-0.506	0.000	0.000	0.000	0.000
101	A	587	HIS	0	0.024	-0.004	21.549	0.024	0.024	0.000	0.000	0.000	0.000
102	A	588	VAL	0	0.021	0.023	17.131	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	589	ASP	-1	-0.853	-0.887	20.379	0.244	0.244	0.000	0.000	0.000	0.000
104	A	590	SER	0	-0.040	-0.029	19.602	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	591	SER	0	0.021	0.000	19.473	0.018	0.018	0.000	0.000	0.000	0.000
106	A	592	VAL	0	-0.048	-0.021	15.448	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	593	GLY	0	0.058	0.021	13.654	-0.035	-0.035	0.000	0.000	0.000	0.000
108	A	594	LEU	0	-0.004	0.017	9.843	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	595	PRO	0	0.015	0.012	12.135	0.101	0.101	0.000	0.000	0.000	0.000
110	A	596	ALA	0	0.061	0.024	11.217	0.056	0.056	0.000	0.000	0.000	0.000
111	A	597	VAL	0	-0.031	-0.029	12.168	0.119	0.119	0.000	0.000	0.000	0.000
112	A	598	ASP	-1	-0.860	-0.930	13.997	0.498	0.498	0.000	0.000	0.000	0.000
113	A	599	VAL	0	-0.025	0.001	8.738	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	600	ILE	0	-0.010	0.010	11.111	0.261	0.261	0.000	0.000	0.000	0.000
115	A	601	GLU	-1	-0.846	-0.901	13.417	0.462	0.462	0.000	0.000	0.000	0.000
116	A	602	TYR	0	0.035	0.000	16.573	0.063	0.063	0.000	0.000	0.000	0.000
117	A	603	ASP	-1	-0.831	-0.909	19.249	0.315	0.315	0.000	0.000	0.000	0.000
118	A	604	GLN	0	0.014	-0.005	23.013	0.036	0.036	0.000	0.000	0.000	0.000
119	A	605	LYS	1	0.839	0.913	24.974	-0.287	-0.287	0.000	0.000	0.000	0.000
120	A	606	ILE	0	-0.028	-0.020	20.802	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	607	GLU	-1	-0.781	-0.885	22.662	0.389	0.389	0.000	0.000	0.000	0.000
122	A	608	ASN	0	-0.050	-0.026	22.922	0.028	0.028	0.000	0.000	0.000	0.000
123	A	609	ALA	0	-0.016	-0.013	23.147	0.005	0.005	0.000	0.000	0.000	0.000
124	A	610	VAL	0	0.038	0.020	17.474	0.032	0.032	0.000	0.000	0.000	0.000
125	A	611	LYS	1	0.913	0.942	18.698	-0.386	-0.386	0.000	0.000	0.000	0.000
126	A	612	PHE	0	-0.043	-0.011	20.571	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	613	ALA	0	-0.064	-0.026	17.508	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	614	LEU	0	0.045	0.015	12.829	0.024	0.024	0.000	0.000	0.000	0.000
129	A	615	GLY	0	-0.016	0.000	15.980	0.002	0.002	0.000	0.000	0.000	0.000
130	A	616	ASP	-1	-0.925	-0.981	18.427	0.444	0.444	0.000	0.000	0.000	0.000
131	A	617	THR	0	-0.026	-0.007	12.019	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	618	VAL	0	-0.040	-0.002	13.283	0.029	0.029	0.000	0.000	0.000	0.000
133	A	619	ILE	0	0.000	0.006	6.752	0.048	0.048	0.000	0.000	0.000	0.000
134	A	620	VAL	0	-0.012	-0.014	9.405	-0.107	-0.107	0.000	0.000	0.000	0.000
135	A	621	ASN	0	0.042	0.002	8.047	0.088	0.088	0.000	0.000	0.000	0.000
136	A	622	SER	0	-0.014	-0.020	8.350	-0.108	-0.108	0.000	0.000	0.000	0.000
137	A	623	MET	0	0.044	0.007	10.586	0.076	0.076	0.000	0.000	0.000	0.000
138	A	624	GLU	-1	-0.839	-0.907	13.333	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	625	GLU	-1	-0.913	-0.927	12.587	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	626	ALA	0	0.036	0.019	13.528	0.037	0.037	0.000	0.000	0.000	0.000
141	A	627	ARG	1	0.816	0.881	15.616	0.012	0.012	0.000	0.000	0.000	0.000
142	A	628	PRO	0	-0.018	-0.009	18.734	0.009	0.009	0.000	0.000	0.000	0.000
143	A	629	HIS	0	0.031	-0.014	17.469	0.005	0.005	0.000	0.000	0.000	0.000
144	A	630	ILE	0	0.005	0.025	18.393	0.030	0.030	0.000	0.000	0.000	0.000
145	A	631	GLY	0	0.011	0.009	20.331	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	632	LYS	1	0.843	0.940	21.589	-0.161	-0.161	0.000	0.000	0.000	0.000
147	A	633	VAL	0	-0.015	-0.014	16.800	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	634	ARG	1	0.767	0.886	14.592	-0.763	-0.763	0.000	0.000	0.000	0.000
149	A	635	MET	0	-0.041	-0.006	12.870	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	636	VAL	0	-0.005	0.004	7.707	0.008	0.008	0.000	0.000	0.000	0.000
151	A	637	THR	0	-0.044	-0.052	7.912	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	638	ILE	0	-0.001	-0.004	2.447	0.060	0.495	0.519	-0.164	-0.790	0.000
153	A	639	GLU	-1	-0.841	-0.904	2.851	-3.467	-2.143	0.568	-0.698	-1.194	-0.007
154	A	640	GLY	0	-0.007	0.010	4.690	0.349	0.398	-0.001	-0.002	-0.046	0.000
155	A	641	GLU	-1	-0.885	-0.918	6.705	0.162	0.162	0.000	0.000	0.000	0.000
156	A	642	LEU	0	-0.023	-0.017	10.158	0.077	0.077	0.000	0.000	0.000	0.000
157	A	643	TYR	0	-0.003	-0.008	12.526	-0.111	-0.111	0.000	0.000	0.000	0.000
158	A	644	GLU	-1	-0.807	-0.898	15.604	0.590	0.590	0.000	0.000	0.000	0.000
159	A	645	ARG	1	0.843	0.881	18.064	-0.343	-0.343	0.000	0.000	0.000	0.000
160	A	646	SER	0	-0.040	-0.026	20.471	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	647	GLY	0	0.034	0.013	21.149	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	648	ALA	0	-0.083	-0.023	20.446	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	649	ILE	0	0.016	0.004	16.154	0.032	0.032	0.000	0.000	0.000	0.000
164	A	650	THR	0	-0.039	-0.013	13.946	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	651	GLY	0	0.063	0.019	12.471	0.036	0.036	0.000	0.000	0.000	0.000
166	A	652	GLY	0	-0.041	-0.015	12.179	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	653	HIS	0	-0.025	-0.004	10.711	0.095	0.095	0.000	0.000	0.000	0.000
168	A	654	PHE	0	0.027	0.004	8.723	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	655	ARG	1	0.789	0.881	9.041	-0.120	-0.120	0.000	0.000	0.000	0.000
170	A	656	ALA	0	-0.010	-0.009	11.661	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	657	ARG	1	0.927	0.958	15.166	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	658	GLY	0	0.033	0.020	17.693	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	659	LEU	0	-0.021	-0.020	19.084	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	660	ALA	0	0.011	0.006	20.744	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	661	VAL	0	0.000	-0.006	19.759	0.009	0.009	0.000	0.000	0.000	0.000
176	A	662	ASP	-1	-0.842	-0.911	22.014	-0.175	-0.175	0.000	0.000	0.000	0.000
177	A	663	THR	0	0.004	0.003	21.629	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	664	THR	0	-0.055	-0.036	23.164	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	665	LYS	1	0.948	0.965	21.377	0.340	0.340	0.000	0.000	0.000	0.000
180	A	666	LEU	0	0.022	0.014	26.857	0.007	0.007	0.000	0.000	0.000	0.000
181	A	667	ARG	1	0.914	0.958	28.286	0.139	0.139	0.000	0.000	0.000	0.000
182	A	668	LEU	0	0.014	0.025	27.680	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:487:MET)