FMO DATABASE

FMODB ID: G6341

Calculation Name: 3E20-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E20

Chain ID: A

ChEMBL ID:

UniProt ID: P79063

Base Structure: X-ray

Registration Date: 2023-09-20

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	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2096677.08354
FMO2-HF: Nuclear repulsion	2019367.817539
FMO2-HF: Total energy	-77309.266001
FMO2-MP2: Total energy	-77531.130797

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:467:ALA)

Summations of interaction energy for fragment #1(A:467: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.
-0.609	1.606	0.096	-0.941	-1.37	0.003

Interaction energy analysis for fragmet #1(A:467:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.009

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	469	PHE	0	0.030	0.002	3.890	-0.125	1.247	-0.012	-0.701	-0.659	0.003
4	A	470	ILE	0	-0.006	-0.003	6.406	0.191	0.191	0.000	0.000	0.000	0.000
5	A	471	MET	0	0.011	0.024	8.778	0.121	0.121	0.000	0.000	0.000	0.000
6	A	472	PRO	0	-0.007	-0.008	12.100	0.003	0.003	0.000	0.000	0.000	0.000
7	A	473	ILE	0	-0.021	-0.004	15.135	0.015	0.015	0.000	0.000	0.000	0.000
8	A	474	ALA	0	0.021	0.022	18.406	0.025	0.025	0.000	0.000	0.000	0.000
9	A	475	SER	0	-0.023	-0.026	20.466	0.026	0.026	0.000	0.000	0.000	0.000
10	A	476	LYS	1	0.815	0.905	21.967	0.177	0.177	0.000	0.000	0.000	0.000
11	A	477	TYR	0	-0.029	-0.011	24.459	0.016	0.016	0.000	0.000	0.000	0.000
12	A	478	LYS	1	0.801	0.883	26.798	0.168	0.168	0.000	0.000	0.000	0.000
13	A	479	ASP	-1	-0.816	-0.913	29.292	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	480	LEU	0	-0.025	0.002	29.404	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	481	GLY	0	0.019	0.024	27.948	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	482	THR	0	-0.017	-0.038	24.147	0.018	0.018	0.000	0.000	0.000	0.000
17	A	483	ILE	0	0.001	0.015	22.463	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	484	LEU	0	-0.014	-0.010	19.338	0.011	0.011	0.000	0.000	0.000	0.000
19	A	485	GLU	-1	-0.816	-0.902	18.513	-0.192	-0.192	0.000	0.000	0.000	0.000
20	A	486	GLY	0	0.052	0.034	16.864	0.001	0.001	0.000	0.000	0.000	0.000
21	A	487	LYS	1	0.845	0.924	12.891	0.110	0.110	0.000	0.000	0.000	0.000
22	A	488	ILE	0	-0.034	-0.005	8.008	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	489	GLU	-1	-0.824	-0.906	9.316	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	490	ALA	0	-0.034	-0.027	4.108	0.192	0.308	-0.001	-0.013	-0.102	0.000
25	A	491	GLY	0	0.022	0.019	2.938	-0.899	-0.603	0.099	-0.156	-0.239	0.000
26	A	492	SER	0	-0.021	-0.018	3.724	0.447	0.580	0.007	0.014	-0.155	0.000
27	A	493	ILE	0	-0.008	0.009	7.122	-0.264	-0.264	0.000	0.000	0.000	0.000
28	A	494	LYS	1	0.954	0.971	10.524	0.547	0.547	0.000	0.000	0.000	0.000
29	A	495	LYS	1	0.864	0.911	13.714	0.209	0.209	0.000	0.000	0.000	0.000
30	A	496	ASN	0	-0.084	-0.056	17.089	0.002	0.002	0.000	0.000	0.000	0.000
31	A	497	SER	0	-0.013	0.000	13.339	-0.043	-0.043	0.000	0.000	0.000	0.000
32	A	498	ASN	0	-0.037	-0.022	15.369	0.061	0.061	0.000	0.000	0.000	0.000
33	A	499	VAL	0	-0.033	-0.016	12.450	-0.135	-0.135	0.000	0.000	0.000	0.000
34	A	500	LEU	0	-0.027	-0.015	13.437	0.084	0.084	0.000	0.000	0.000	0.000
35	A	501	VAL	0	0.007	-0.008	14.562	-0.050	-0.050	0.000	0.000	0.000	0.000
36	A	502	MET	0	-0.020	0.022	13.511	0.048	0.048	0.000	0.000	0.000	0.000
37	A	503	PRO	0	0.053	-0.007	16.425	0.008	0.008	0.000	0.000	0.000	0.000
38	A	504	ILE	0	-0.041	-0.012	18.559	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	505	ASN	0	-0.036	-0.022	17.376	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	506	GLN	0	0.062	0.049	18.918	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	507	THR	0	-0.062	-0.044	17.552	-0.076	-0.076	0.000	0.000	0.000	0.000
42	A	508	LEU	0	-0.027	-0.001	18.248	0.049	0.049	0.000	0.000	0.000	0.000
43	A	509	GLU	-1	-0.747	-0.843	18.032	-0.367	-0.367	0.000	0.000	0.000	0.000
44	A	510	VAL	0	0.027	0.000	14.865	0.039	0.039	0.000	0.000	0.000	0.000
45	A	511	THR	0	-0.088	-0.049	18.072	0.012	0.012	0.000	0.000	0.000	0.000
46	A	512	ALA	0	0.017	0.009	20.266	0.021	0.021	0.000	0.000	0.000	0.000
47	A	513	ILE	0	0.011	0.009	15.223	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	514	TYR	0	-0.054	-0.036	18.544	0.015	0.015	0.000	0.000	0.000	0.000
49	A	515	ASP	-1	-0.804	-0.900	18.889	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	516	GLU	-1	-0.922	-0.975	19.663	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	517	ALA	0	-0.059	-0.019	22.022	0.011	0.011	0.000	0.000	0.000	0.000
52	A	518	ASP	-1	-0.883	-0.920	24.032	-0.097	-0.097	0.000	0.000	0.000	0.000
53	A	519	GLU	-1	-0.912	-0.941	23.381	-0.108	-0.108	0.000	0.000	0.000	0.000
54	A	520	GLU	-1	-0.863	-0.903	21.565	-0.221	-0.221	0.000	0.000	0.000	0.000
55	A	521	ILE	0	-0.002	-0.001	16.167	0.011	0.011	0.000	0.000	0.000	0.000
56	A	522	SER	0	-0.035	-0.029	16.358	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	523	SER	0	-0.067	-0.053	12.549	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	524	SER	0	0.003	0.012	12.113	0.064	0.064	0.000	0.000	0.000	0.000
59	A	525	ILE	0	-0.034	-0.033	8.343	-0.166	-0.166	0.000	0.000	0.000	0.000
60	A	526	CYS	0	-0.053	-0.027	6.375	0.102	0.102	0.000	0.000	0.000	0.000
61	A	527	GLY	0	-0.018	-0.007	8.253	0.128	0.128	0.000	0.000	0.000	0.000
62	A	528	ASP	-1	-0.790	-0.873	11.746	-0.183	-0.183	0.000	0.000	0.000	0.000
63	A	529	GLN	0	-0.006	-0.006	13.715	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	530	VAL	0	-0.039	-0.026	13.937	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	531	ARG	1	0.803	0.866	16.931	0.130	0.130	0.000	0.000	0.000	0.000
66	A	532	LEU	0	0.001	-0.002	14.432	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	533	ARG	1	0.882	0.933	18.888	0.186	0.186	0.000	0.000	0.000	0.000
68	A	534	VAL	0	-0.048	-0.017	19.050	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	535	ARG	1	0.841	0.896	21.748	0.286	0.286	0.000	0.000	0.000	0.000
70	A	536	GLY	0	0.037	0.004	22.762	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	537	ASP	-1	-0.819	-0.877	24.842	-0.195	-0.195	0.000	0.000	0.000	0.000
72	A	538	ASP	-1	-0.742	-0.862	24.305	-0.228	-0.228	0.000	0.000	0.000	0.000
73	A	539	SER	0	-0.076	-0.059	25.358	0.007	0.007	0.000	0.000	0.000	0.000
74	A	540	ASP	-1	-0.807	-0.904	25.388	-0.189	-0.189	0.000	0.000	0.000	0.000
75	A	541	VAL	0	-0.052	-0.010	21.074	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	542	GLN	0	0.009	0.006	23.054	0.023	0.023	0.000	0.000	0.000	0.000
77	A	543	THR	0	-0.022	-0.027	21.874	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	544	GLY	0	-0.017	-0.008	20.010	0.012	0.012	0.000	0.000	0.000	0.000
79	A	545	TYR	0	-0.045	-0.039	18.657	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	546	VAL	0	-0.042	-0.030	12.315	0.005	0.005	0.000	0.000	0.000	0.000
81	A	547	LEU	0	0.018	0.027	13.785	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	548	THR	0	-0.011	-0.008	8.763	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	549	SER	0	0.027	0.013	7.508	0.102	0.102	0.000	0.000	0.000	0.000
84	A	550	THR	0	0.029	0.011	9.593	0.076	0.076	0.000	0.000	0.000	0.000
85	A	551	LYS	1	0.816	0.898	8.505	1.084	1.084	0.000	0.000	0.000	0.000
86	A	552	ASN	0	0.002	0.002	5.469	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	553	PRO	0	0.023	0.020	7.286	-0.432	-0.432	0.000	0.000	0.000	0.000
88	A	554	VAL	0	0.020	0.002	9.434	0.058	0.058	0.000	0.000	0.000	0.000
89	A	555	HIS	0	-0.048	-0.053	10.016	0.072	0.072	0.000	0.000	0.000	0.000
90	A	556	ALA	0	0.003	-0.012	13.032	0.015	0.015	0.000	0.000	0.000	0.000
91	A	557	THR	0	-0.003	0.003	16.564	0.007	0.007	0.000	0.000	0.000	0.000
92	A	558	THR	0	0.030	0.030	19.824	0.000	0.000	0.000	0.000	0.000	0.000
93	A	559	ARG	1	0.844	0.911	22.180	0.074	0.074	0.000	0.000	0.000	0.000
94	A	560	PHE	0	0.029	0.006	19.790	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	561	ILE	0	-0.002	-0.001	20.879	0.009	0.009	0.000	0.000	0.000	0.000
96	A	562	ALA	0	0.050	0.019	20.683	0.012	0.012	0.000	0.000	0.000	0.000
97	A	563	GLN	0	-0.055	-0.023	22.083	0.006	0.006	0.000	0.000	0.000	0.000
98	A	564	ILE	0	0.032	0.009	23.528	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	565	ALA	0	-0.048	-0.026	26.293	0.005	0.005	0.000	0.000	0.000	0.000
100	A	566	ILE	0	-0.004	0.006	28.683	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	567	LEU	0	-0.015	-0.013	29.261	0.005	0.005	0.000	0.000	0.000	0.000
102	A	568	GLU	-1	-0.803	-0.883	32.968	0.017	0.017	0.000	0.000	0.000	0.000
103	A	569	LEU	0	0.033	0.013	34.325	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	570	PRO	0	-0.009	-0.012	36.532	0.002	0.002	0.000	0.000	0.000	0.000
105	A	571	SER	0	-0.019	-0.008	39.617	0.000	0.000	0.000	0.000	0.000	0.000
106	A	572	ILE	0	-0.021	-0.004	39.268	0.004	0.004	0.000	0.000	0.000	0.000
107	A	573	LEU	0	0.000	0.027	32.379	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	574	THR	0	0.028	-0.012	36.447	0.004	0.004	0.000	0.000	0.000	0.000
109	A	575	THR	0	-0.012	-0.023	34.122	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	576	GLY	0	0.013	0.022	34.269	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	577	TYR	0	-0.096	-0.073	32.700	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	578	SER	0	0.014	-0.045	32.056	0.000	0.000	0.000	0.000	0.000	0.000
113	A	579	CYS	0	-0.090	-0.022	30.364	0.006	0.006	0.000	0.000	0.000	0.000
114	A	580	VAL	0	0.081	0.045	27.680	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	581	MET	0	-0.030	-0.005	21.028	0.008	0.008	0.000	0.000	0.000	0.000
116	A	582	HIS	0	-0.002	-0.012	23.363	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	583	ILE	0	-0.035	-0.021	17.193	0.021	0.021	0.000	0.000	0.000	0.000
118	A	584	HIS	0	0.030	0.002	15.557	0.018	0.018	0.000	0.000	0.000	0.000
119	A	585	THR	0	0.018	0.001	17.799	0.018	0.018	0.000	0.000	0.000	0.000
120	A	586	ALA	0	-0.019	0.007	19.064	0.000	0.000	0.000	0.000	0.000	0.000
121	A	587	VAL	0	-0.053	-0.035	20.806	0.021	0.021	0.000	0.000	0.000	0.000
122	A	588	GLU	-1	-0.779	-0.861	23.845	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	589	GLU	-1	-0.879	-0.904	25.717	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	590	VAL	0	-0.046	-0.040	25.068	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	591	SER	0	0.038	0.032	27.877	0.009	0.009	0.000	0.000	0.000	0.000
126	A	592	PHE	0	-0.005	-0.026	28.818	0.003	0.003	0.000	0.000	0.000	0.000
127	A	593	ALA	0	0.060	0.044	28.754	0.004	0.004	0.000	0.000	0.000	0.000
128	A	594	LYS	1	0.816	0.877	29.211	0.012	0.012	0.000	0.000	0.000	0.000
129	A	595	LEU	0	0.027	0.032	29.957	0.005	0.005	0.000	0.000	0.000	0.000
130	A	596	LEU	0	-0.047	-0.015	26.875	0.001	0.001	0.000	0.000	0.000	0.000
131	A	597	HIS	0	-0.077	-0.070	28.510	0.006	0.006	0.000	0.000	0.000	0.000
132	A	598	LYS	1	0.914	0.950	30.926	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	599	LEU	0	-0.036	-0.014	27.087	0.007	0.007	0.000	0.000	0.000	0.000
134	A	600	ASP	-1	-0.846	-0.903	31.611	0.058	0.058	0.000	0.000	0.000	0.000
135	A	601	LYS	1	0.992	0.986	31.814	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	602	THR	0	0.030	0.009	30.737	0.005	0.005	0.000	0.000	0.000	0.000
137	A	603	ASN	0	0.000	0.008	25.860	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	604	ARG	1	0.997	1.006	28.601	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	605	LYS	1	1.026	1.013	26.076	-0.110	-0.110	0.000	0.000	0.000	0.000
140	A	606	SER	0	0.017	0.021	31.092	0.000	0.000	0.000	0.000	0.000	0.000
141	A	607	LYS	1	0.974	0.993	33.932	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	608	LYS	1	0.918	0.931	35.770	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	609	PRO	0	0.077	0.073	34.361	0.005	0.005	0.000	0.000	0.000	0.000
144	A	610	PRO	0	-0.079	-0.027	33.726	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	611	MET	0	0.016	0.005	36.383	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	612	PHE	0	0.026	0.012	37.565	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	613	ALA	0	-0.011	-0.015	34.261	0.005	0.005	0.000	0.000	0.000	0.000
148	A	614	THR	0	0.037	-0.001	36.131	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	615	LYS	1	0.880	0.913	35.694	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	616	GLY	0	-0.007	0.007	34.322	0.002	0.002	0.000	0.000	0.000	0.000
151	A	617	MET	0	-0.092	-0.014	33.820	0.006	0.006	0.000	0.000	0.000	0.000
152	A	618	LYS	1	0.848	0.912	28.697	-0.095	-0.095	0.000	0.000	0.000	0.000
153	A	619	ILE	0	-0.005	-0.012	29.127	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	620	ILE	0	-0.020	-0.019	24.059	0.008	0.008	0.000	0.000	0.000	0.000
155	A	621	ALA	0	0.010	0.000	26.262	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	622	GLU	-1	-0.811	-0.893	25.437	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	623	LEU	0	-0.045	-0.024	24.661	0.002	0.002	0.000	0.000	0.000	0.000
158	A	624	GLU	-1	-0.808	-0.895	25.100	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	625	THR	0	-0.024	-0.019	23.402	0.009	0.009	0.000	0.000	0.000	0.000
160	A	626	GLN	0	-0.014	0.001	26.232	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	627	THR	0	-0.017	-0.022	24.648	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	628	PRO	0	-0.044	-0.020	21.108	0.006	0.006	0.000	0.000	0.000	0.000
163	A	629	VAL	0	0.044	0.024	19.062	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	630	CYS	0	-0.013	-0.009	14.382	0.001	0.001	0.000	0.000	0.000	0.000
165	A	631	MET	0	-0.036	0.000	14.321	0.052	0.052	0.000	0.000	0.000	0.000
166	A	632	GLU	-1	-0.772	-0.872	9.086	-0.402	-0.402	0.000	0.000	0.000	0.000
167	A	633	ARG	1	0.730	0.819	11.846	-0.359	-0.359	0.000	0.000	0.000	0.000
168	A	634	PHE	0	-0.036	-0.035	12.068	0.053	0.053	0.000	0.000	0.000	0.000
169	A	635	GLU	-1	-0.930	-0.964	13.245	0.429	0.429	0.000	0.000	0.000	0.000
170	A	636	ASP	-1	-0.798	-0.844	8.149	0.615	0.615	0.000	0.000	0.000	0.000
171	A	637	TYR	0	0.050	0.008	3.906	-0.059	0.239	0.003	-0.085	-0.215	0.000
172	A	638	GLN	0	0.039	0.018	9.431	-0.180	-0.180	0.000	0.000	0.000	0.000
173	A	639	TYR	0	-0.052	-0.026	12.453	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	640	MET	0	0.047	0.037	10.110	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	641	GLY	0	0.060	0.035	12.954	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	642	ARG	1	0.826	0.901	15.013	-0.105	-0.105	0.000	0.000	0.000	0.000
177	A	643	PHE	0	0.064	0.035	17.986	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	644	THR	0	-0.086	-0.043	21.101	0.017	0.017	0.000	0.000	0.000	0.000
179	A	645	LEU	0	0.040	0.013	24.850	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	646	ARG	1	0.891	0.937	27.629	0.031	0.031	0.000	0.000	0.000	0.000
181	A	647	ASP	-1	-0.783	-0.858	30.683	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	648	GLN	0	0.025	0.003	30.539	0.001	0.001	0.000	0.000	0.000	0.000
183	A	649	GLY	0	0.000	0.023	34.214	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	650	THR	0	-0.034	-0.032	34.670	0.003	0.003	0.000	0.000	0.000	0.000
185	A	651	THR	0	-0.007	-0.001	28.503	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	652	VAL	0	0.015	0.019	31.415	0.007	0.007	0.000	0.000	0.000	0.000
187	A	653	ALA	0	-0.023	-0.008	28.851	0.006	0.006	0.000	0.000	0.000	0.000
188	A	654	VAL	0	0.031	0.020	24.672	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	655	GLY	0	-0.014	-0.016	23.288	0.005	0.005	0.000	0.000	0.000	0.000
190	A	656	LYS	1	0.901	0.970	18.453	-0.160	-0.160	0.000	0.000	0.000	0.000
191	A	657	VAL	0	0.035	0.039	16.249	0.012	0.012	0.000	0.000	0.000	0.000
192	A	658	VAL	0	-0.066	-0.043	16.887	0.031	0.031	0.000	0.000	0.000	0.000
193	A	659	LYS	1	0.908	0.949	17.341	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	660	ILE	0	0.095	0.062	14.082	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	661	LEU	0	-0.101	-0.049	17.381	0.023	0.023	0.000	0.000	0.000	0.000
196	A	662	ASP	-1	-0.878	-0.920	18.168	-0.134	-0.134	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:467:ALA)