FMO DATABASE

FMODB ID: LZZ29

Calculation Name: 5LKQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LKQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DRP0

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	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	-1794877.282811
FMO2-HF: Nuclear repulsion	1728626.091021
FMO2-HF: Total energy	-66251.191791
FMO2-MP2: Total energy	-66446.269572

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:277:SER)

Summations of interaction energy for fragment #1(A:277:SER)

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.
-33.205	-26.879	26.127	-13.492	-18.959	-0.07

Interaction energy analysis for fragmet #1(A:277:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.024

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	279	VAL	0	0.096	0.039	3.888	-1.167	0.565	0.003	-0.796	-0.939	0.003
4	A	280	PHE	0	-0.030	-0.023	2.847	-3.419	-1.637	0.392	-0.799	-1.375	0.005
5	A	281	LEU	0	-0.048	-0.039	2.947	-1.659	-0.367	0.280	-0.576	-0.996	0.005
6	A	282	GLU	-1	-0.957	-0.971	6.127	0.964	0.964	0.000	0.000	0.000	0.000
7	A	283	GLU	-1	-0.946	-0.962	8.215	0.908	0.908	0.000	0.000	0.000	0.000
8	A	284	ARG	1	0.708	0.848	8.375	-1.406	-1.406	0.000	0.000	0.000	0.000
9	A	285	LEU	0	0.021	0.005	10.021	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	286	ASP	-1	-0.853	-0.936	13.179	0.547	0.547	0.000	0.000	0.000	0.000
11	A	287	GLY	0	-0.038	-0.020	14.487	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	288	ALA	0	-0.038	-0.007	13.233	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	289	THR	0	-0.064	-0.040	13.877	0.064	0.064	0.000	0.000	0.000	0.000
14	A	290	GLY	0	0.024	0.007	15.714	0.035	0.035	0.000	0.000	0.000	0.000
15	A	291	SER	0	-0.013	0.001	11.490	0.042	0.042	0.000	0.000	0.000	0.000
16	A	292	SER	0	-0.066	-0.026	10.566	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	293	ILE	0	0.033	0.036	5.072	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	294	VAL	0	-0.011	-0.008	8.260	-0.266	-0.266	0.000	0.000	0.000	0.000
19	A	295	VAL	0	0.010	0.013	7.706	0.101	0.101	0.000	0.000	0.000	0.000
20	A	296	THR	0	-0.038	-0.040	10.097	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	297	MET	0	-0.023	-0.010	12.527	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	298	GLU	-1	-0.811	-0.873	14.651	0.292	0.292	0.000	0.000	0.000	0.000
23	A	299	GLY	0	0.037	0.016	16.266	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	300	THR	0	-0.102	-0.067	18.294	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	301	ARG	1	0.900	0.952	10.409	-0.370	-0.370	0.000	0.000	0.000	0.000
26	A	302	PRO	0	0.004	-0.002	10.312	0.064	0.064	0.000	0.000	0.000	0.000
27	A	303	ILE	0	-0.030	-0.019	9.400	0.014	0.014	0.000	0.000	0.000	0.000
28	A	304	LEU	0	-0.006	0.012	3.981	-0.277	-0.138	-0.001	-0.028	-0.110	0.000
29	A	305	ALA	0	0.017	0.005	6.965	0.311	0.311	0.000	0.000	0.000	0.000
30	A	306	GLU	-1	-0.763	-0.864	8.401	1.254	1.254	0.000	0.000	0.000	0.000
31	A	307	VAL	0	-0.033	-0.016	9.925	-0.107	-0.107	0.000	0.000	0.000	0.000
32	A	308	GLN	0	0.025	-0.008	12.360	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	309	ALA	0	-0.046	-0.033	15.326	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	310	LEU	0	0.043	0.036	18.762	0.016	0.016	0.000	0.000	0.000	0.000
35	A	311	VAL	0	-0.022	-0.022	21.534	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	312	THR	0	0.026	0.018	24.813	0.007	0.007	0.000	0.000	0.000	0.000
37	A	313	PRO	0	0.021	0.014	28.181	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	314	THR	0	-0.035	-0.012	31.800	0.004	0.004	0.000	0.000	0.000	0.000
39	A	315	MET	0	-0.026	-0.003	33.860	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	316	PHE	0	0.028	0.000	36.798	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	317	GLY	0	0.016	0.012	37.120	0.006	0.006	0.000	0.000	0.000	0.000
42	A	318	ASN	0	0.015	0.002	35.595	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	319	ALA	0	0.012	0.027	31.781	0.006	0.006	0.000	0.000	0.000	0.000
44	A	320	LYS	1	0.794	0.875	29.951	-0.138	-0.138	0.000	0.000	0.000	0.000
45	A	321	ARG	1	0.835	0.902	27.477	-0.140	-0.140	0.000	0.000	0.000	0.000
46	A	322	THR	0	0.005	0.010	25.951	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	323	THR	0	-0.040	-0.024	22.621	0.011	0.011	0.000	0.000	0.000	0.000
48	A	324	THR	0	0.029	0.012	21.030	0.002	0.002	0.000	0.000	0.000	0.000
49	A	325	GLY	0	-0.008	0.001	18.978	0.028	0.028	0.000	0.000	0.000	0.000
50	A	326	LEU	0	0.022	0.018	17.853	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	327	ASP	-1	-0.744	-0.861	20.790	0.136	0.136	0.000	0.000	0.000	0.000
52	A	328	PHE	0	0.045	0.027	24.140	0.004	0.004	0.000	0.000	0.000	0.000
53	A	329	ASN	0	-0.044	-0.030	26.522	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	330	ARG	1	0.836	0.888	21.047	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	331	ALA	0	0.015	0.009	22.845	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	332	SER	0	-0.005	-0.017	23.999	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	333	LEU	0	-0.024	-0.018	27.332	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	334	ILE	0	-0.021	0.007	20.955	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	335	MET	0	-0.022	-0.007	24.761	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	336	ALA	0	0.028	0.023	26.222	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	337	VAL	0	-0.035	-0.017	25.927	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	338	LEU	0	-0.006	-0.010	21.821	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	339	GLU	-1	-0.771	-0.855	26.114	0.084	0.084	0.000	0.000	0.000	0.000
64	A	340	LYS	1	0.915	0.954	29.589	-0.052	-0.052	0.000	0.000	0.000	0.000
65	A	341	ARG	1	0.812	0.897	27.948	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	342	ALA	0	-0.028	-0.026	25.718	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	343	GLY	0	0.006	0.022	27.736	0.003	0.003	0.000	0.000	0.000	0.000
68	A	344	LEU	0	-0.059	-0.027	23.247	0.004	0.004	0.000	0.000	0.000	0.000
69	A	345	LEU	0	-0.014	-0.003	27.947	0.001	0.001	0.000	0.000	0.000	0.000
70	A	346	LEU	0	0.052	0.003	25.330	0.012	0.012	0.000	0.000	0.000	0.000
71	A	347	GLN	0	-0.072	-0.048	29.601	0.006	0.006	0.000	0.000	0.000	0.000
72	A	348	ASN	0	-0.013	-0.001	32.851	0.000	0.000	0.000	0.000	0.000	0.000
73	A	349	GLN	0	0.008	0.015	27.675	0.003	0.003	0.000	0.000	0.000	0.000
74	A	350	ASP	-1	-0.764	-0.862	29.181	0.150	0.150	0.000	0.000	0.000	0.000
75	A	351	ALA	0	-0.012	-0.018	24.401	0.008	0.008	0.000	0.000	0.000	0.000
76	A	352	TYR	0	-0.023	-0.013	23.529	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	353	LEU	0	0.004	-0.004	19.660	0.021	0.021	0.000	0.000	0.000	0.000
78	A	354	LYS	1	0.840	0.906	15.976	-0.627	-0.627	0.000	0.000	0.000	0.000
79	A	355	SER	0	0.019	0.006	14.653	0.028	0.028	0.000	0.000	0.000	0.000
80	A	356	ALA	0	0.026	0.018	11.185	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	357	GLY	0	0.032	-0.002	13.290	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	358	GLY	0	-0.015	0.008	14.624	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	359	VAL	0	-0.024	-0.005	12.223	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	360	LYS	1	0.954	0.986	15.650	-0.291	-0.291	0.000	0.000	0.000	0.000
85	A	361	LEU	0	-0.013	-0.008	13.405	0.001	0.001	0.000	0.000	0.000	0.000
86	A	362	ASP	-1	-0.862	-0.934	17.475	0.126	0.126	0.000	0.000	0.000	0.000
87	A	363	GLU	-1	-0.724	-0.809	16.051	0.010	0.010	0.000	0.000	0.000	0.000
88	A	364	PRO	0	0.036	-0.005	19.498	0.016	0.016	0.000	0.000	0.000	0.000
89	A	365	ALA	0	-0.018	0.000	16.105	0.001	0.001	0.000	0.000	0.000	0.000
90	A	366	ILE	0	0.051	0.026	15.087	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	367	ASP	-1	-0.803	-0.886	16.492	0.137	0.137	0.000	0.000	0.000	0.000
92	A	368	LEU	0	-0.013	-0.012	16.241	0.017	0.017	0.000	0.000	0.000	0.000
93	A	369	ALA	0	0.047	0.027	12.924	0.013	0.013	0.000	0.000	0.000	0.000
94	A	370	VAL	0	0.026	0.024	14.677	0.055	0.055	0.000	0.000	0.000	0.000
95	A	371	ALA	0	-0.017	-0.011	17.430	0.010	0.010	0.000	0.000	0.000	0.000
96	A	372	VAL	0	-0.010	-0.010	14.103	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	373	ALA	0	0.008	0.019	14.743	0.020	0.020	0.000	0.000	0.000	0.000
98	A	374	ILE	0	0.022	-0.005	16.093	0.000	0.000	0.000	0.000	0.000	0.000
99	A	375	ALA	0	-0.037	-0.027	19.175	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	376	SER	0	-0.020	-0.021	15.872	0.008	0.008	0.000	0.000	0.000	0.000
101	A	377	SER	0	0.064	0.031	17.897	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	378	TYR	0	-0.052	-0.034	20.175	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	379	LYS	1	0.886	0.949	21.341	-0.148	-0.148	0.000	0.000	0.000	0.000
104	A	380	ASP	-1	-0.838	-0.893	20.752	0.276	0.276	0.000	0.000	0.000	0.000
105	A	381	LYS	1	0.833	0.908	18.292	-0.220	-0.220	0.000	0.000	0.000	0.000
106	A	382	PRO	0	0.058	0.062	13.471	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	383	THR	0	-0.020	-0.034	10.892	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	384	ASN	0	0.020	0.000	7.594	0.517	0.517	0.000	0.000	0.000	0.000
109	A	385	PRO	0	0.043	0.024	5.531	-0.164	-0.164	0.000	0.000	0.000	0.000
110	A	386	GLN	0	0.007	0.013	3.203	-1.275	0.261	0.079	-0.712	-0.903	0.005
111	A	387	GLU	-1	-0.806	-0.877	4.232	-2.534	-2.398	-0.001	-0.018	-0.118	0.000
112	A	388	CYS	0	-0.048	-0.003	6.585	0.194	0.194	0.000	0.000	0.000	0.000
113	A	389	PHE	0	0.011	-0.005	8.457	-0.186	-0.186	0.000	0.000	0.000	0.000
114	A	390	VAL	0	0.013	-0.004	11.886	0.039	0.039	0.000	0.000	0.000	0.000
115	A	391	GLY	0	-0.014	-0.027	14.474	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	392	GLU	-1	-0.800	-0.857	18.271	0.031	0.031	0.000	0.000	0.000	0.000
117	A	393	LEU	0	-0.031	-0.020	21.463	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	394	GLY	0	0.020	0.013	23.487	0.007	0.007	0.000	0.000	0.000	0.000
119	A	395	LEU	0	0.050	0.019	27.277	0.006	0.006	0.000	0.000	0.000	0.000
120	A	396	THR	0	-0.048	-0.050	30.079	0.005	0.005	0.000	0.000	0.000	0.000
121	A	397	GLY	0	-0.023	-0.001	26.670	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	398	GLU	-1	-0.784	-0.863	25.608	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	399	ILE	0	-0.013	-0.007	19.719	0.012	0.012	0.000	0.000	0.000	0.000
124	A	400	ARG	1	0.746	0.852	22.667	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	401	ARG	1	0.922	0.948	21.592	0.106	0.106	0.000	0.000	0.000	0.000
126	A	402	VAL	0	0.044	0.040	17.008	0.019	0.019	0.000	0.000	0.000	0.000
127	A	403	ASN	0	0.025	0.010	19.334	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	404	ARG	1	0.934	0.932	17.236	0.128	0.128	0.000	0.000	0.000	0.000
129	A	405	ILE	0	0.042	0.025	15.150	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	406	GLU	-1	-0.765	-0.891	14.776	-0.570	-0.570	0.000	0.000	0.000	0.000
131	A	407	GLN	0	0.005	0.025	13.837	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	408	ARG	1	0.714	0.822	11.176	0.010	0.010	0.000	0.000	0.000	0.000
133	A	409	ILE	0	0.037	0.013	9.859	-0.152	-0.152	0.000	0.000	0.000	0.000
134	A	410	ASN	0	-0.013	-0.022	9.692	-0.334	-0.334	0.000	0.000	0.000	0.000
135	A	411	GLU	-1	-0.811	-0.883	6.966	-0.820	-0.820	0.000	0.000	0.000	0.000
136	A	412	ALA	0	0.010	0.001	5.465	-0.509	-0.509	0.000	0.000	0.000	0.000
137	A	413	ALA	0	0.003	-0.002	4.881	-1.644	-1.510	-0.001	-0.005	-0.127	0.000
138	A	414	LYS	1	0.812	0.892	6.357	0.130	0.130	0.000	0.000	0.000	0.000
139	A	415	LEU	0	-0.048	-0.024	2.778	-0.329	0.406	0.273	-0.323	-0.685	0.000
140	A	416	GLY	0	0.038	0.028	2.096	-7.672	-8.418	8.188	-3.399	-4.042	-0.041
141	A	417	PHE	0	-0.041	-0.022	1.964	-14.589	-15.012	16.890	-6.963	-9.504	-0.047
142	A	418	THR	0	0.013	0.003	3.435	1.374	1.383	0.025	0.127	-0.160	0.000
143	A	419	LYS	1	0.811	0.897	5.813	0.674	0.674	0.000	0.000	0.000	0.000
144	A	420	ILE	0	0.024	0.004	7.980	0.051	0.051	0.000	0.000	0.000	0.000
145	A	421	TYR	0	-0.048	-0.021	10.319	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	422	VAL	0	0.032	0.011	13.620	0.038	0.038	0.000	0.000	0.000	0.000
147	A	423	PRO	0	0.040	0.018	16.081	0.014	0.014	0.000	0.000	0.000	0.000
148	A	424	LYS	1	0.991	0.988	19.909	0.124	0.124	0.000	0.000	0.000	0.000
149	A	425	ASN	0	-0.052	-0.030	21.414	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	426	SER	0	-0.008	-0.018	20.021	0.025	0.025	0.000	0.000	0.000	0.000
151	A	427	LEU	0	0.029	0.018	17.132	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	428	THR	0	-0.076	-0.039	21.092	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	429	GLY	0	0.023	0.017	24.367	0.017	0.017	0.000	0.000	0.000	0.000
154	A	430	ILE	0	-0.059	-0.014	18.476	0.002	0.002	0.000	0.000	0.000	0.000
155	A	431	THR	0	-0.009	-0.007	19.502	0.014	0.014	0.000	0.000	0.000	0.000
156	A	432	LEU	0	-0.003	0.003	16.117	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	433	PRO	0	0.043	0.035	12.283	0.064	0.064	0.000	0.000	0.000	0.000
158	A	434	LYS	1	0.842	0.889	14.065	0.642	0.642	0.000	0.000	0.000	0.000
159	A	435	GLU	-1	-0.871	-0.926	9.543	-1.155	-1.155	0.000	0.000	0.000	0.000
160	A	436	ILE	0	-0.005	0.011	6.714	-0.348	-0.348	0.000	0.000	0.000	0.000
161	A	437	GLN	0	0.001	-0.005	9.393	0.340	0.340	0.000	0.000	0.000	0.000
162	A	438	VAL	0	0.016	0.002	11.562	0.059	0.059	0.000	0.000	0.000	0.000
163	A	439	ILE	0	-0.042	-0.013	13.580	0.086	0.086	0.000	0.000	0.000	0.000
164	A	440	GLY	0	0.010	0.001	15.678	0.036	0.036	0.000	0.000	0.000	0.000
165	A	441	VAL	0	-0.077	-0.031	17.938	0.022	0.022	0.000	0.000	0.000	0.000
166	A	442	THR	0	-0.063	-0.060	20.475	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	443	THR	0	0.024	0.015	23.583	0.015	0.015	0.000	0.000	0.000	0.000
168	A	444	ILE	0	0.073	0.034	20.510	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	445	GLN	0	0.032	0.003	22.178	0.006	0.006	0.000	0.000	0.000	0.000
170	A	446	GLU	-1	-0.812	-0.871	21.905	-0.099	-0.099	0.000	0.000	0.000	0.000
171	A	447	VAL	0	0.041	0.017	17.105	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	448	LEU	0	-0.001	-0.006	18.959	0.011	0.011	0.000	0.000	0.000	0.000
173	A	449	LYS	1	0.918	0.957	20.668	0.012	0.012	0.000	0.000	0.000	0.000
174	A	450	LYS	1	0.827	0.910	17.407	0.117	0.117	0.000	0.000	0.000	0.000
175	A	451	VAL	0	-0.020	0.009	14.314	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	452	PHE	0	-0.022	0.002	16.473	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:277:SER)