FMO DATABASE

FMODB ID: 3995L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1793031.194419
FMO2-HF: Nuclear repulsion	1726780.378573
FMO2-HF: Total energy	-66250.815845
FMO2-MP2: Total energy	-66445.947936

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.
-25.136	-26.008	33.239	-14.128	-18.239	-0.066

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 : -0.038 / q_NPA : -0.016

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	0.083	0.034	3.774	-2.726	-0.282	-0.017	-1.126	-1.302	0.003
4	A	280	PHE	0	-0.029	-0.026	2.642	-2.139	-1.024	0.307	-0.484	-0.937	0.001
5	A	281	LEU	0	-0.041	-0.035	2.586	-1.649	-0.728	1.321	-0.733	-1.509	0.009
6	A	282	GLU	-1	-0.968	-0.977	6.171	1.048	1.048	0.000	0.000	0.000	0.000
7	A	283	GLU	-1	-0.949	-0.963	8.237	0.909	0.909	0.000	0.000	0.000	0.000
8	A	284	ARG	1	0.721	0.872	8.713	-1.376	-1.376	0.000	0.000	0.000	0.000
9	A	285	LEU	0	0.025	0.002	10.525	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	286	ASP	-1	-0.894	-0.954	13.244	0.474	0.474	0.000	0.000	0.000	0.000
11	A	287	GLY	0	-0.009	-0.002	13.812	-0.060	-0.060	0.000	0.000	0.000	0.000
12	A	288	ALA	0	-0.022	-0.003	13.885	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	289	THR	0	-0.081	-0.045	14.400	0.064	0.064	0.000	0.000	0.000	0.000
14	A	290	GLY	0	0.010	0.005	16.618	0.013	0.013	0.000	0.000	0.000	0.000
15	A	291	SER	0	0.006	0.006	11.611	0.040	0.040	0.000	0.000	0.000	0.000
16	A	292	SER	0	-0.074	-0.035	10.521	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	293	ILE	0	0.049	0.040	5.169	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	294	VAL	0	0.000	0.001	8.437	-0.244	-0.244	0.000	0.000	0.000	0.000
19	A	295	VAL	0	0.010	0.015	8.126	0.107	0.107	0.000	0.000	0.000	0.000
20	A	296	THR	0	-0.045	-0.052	10.306	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	297	MET	0	-0.047	-0.004	12.368	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	298	GLU	-1	-0.845	-0.895	14.826	0.357	0.357	0.000	0.000	0.000	0.000
23	A	299	GLY	0	0.026	0.000	16.481	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	300	THR	0	-0.052	-0.038	18.249	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	301	ARG	1	0.921	0.968	10.513	-0.484	-0.484	0.000	0.000	0.000	0.000
26	A	302	PRO	0	0.012	0.001	10.547	0.054	0.054	0.000	0.000	0.000	0.000
27	A	303	ILE	0	-0.014	-0.023	9.156	0.010	0.010	0.000	0.000	0.000	0.000
28	A	304	LEU	0	-0.017	0.005	4.242	-0.233	-0.131	-0.001	-0.010	-0.091	0.000
29	A	305	ALA	0	0.027	0.009	7.513	0.239	0.239	0.000	0.000	0.000	0.000
30	A	306	GLU	-1	-0.752	-0.858	8.421	1.211	1.211	0.000	0.000	0.000	0.000
31	A	307	VAL	0	-0.040	-0.020	9.919	-0.098	-0.098	0.000	0.000	0.000	0.000
32	A	308	GLN	0	0.001	-0.020	12.561	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	309	ALA	0	-0.033	-0.026	15.531	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	310	LEU	0	0.030	0.026	18.928	0.019	0.019	0.000	0.000	0.000	0.000
35	A	311	VAL	0	-0.015	-0.019	21.823	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	312	THR	0	0.021	0.019	24.844	0.006	0.006	0.000	0.000	0.000	0.000
37	A	313	PRO	0	0.043	0.026	28.150	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	314	THR	0	-0.022	0.001	31.750	0.005	0.005	0.000	0.000	0.000	0.000
39	A	315	MET	0	-0.039	-0.014	33.801	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	316	PHE	0	0.030	0.001	36.976	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	317	GLY	0	-0.016	-0.004	37.528	0.005	0.005	0.000	0.000	0.000	0.000
42	A	318	ASN	0	0.005	0.002	35.565	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	319	ALA	0	0.016	0.017	32.047	0.006	0.006	0.000	0.000	0.000	0.000
44	A	320	LYS	1	0.788	0.870	29.908	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	321	ARG	1	0.880	0.934	27.517	-0.126	-0.126	0.000	0.000	0.000	0.000
46	A	322	THR	0	-0.006	0.006	26.355	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	323	THR	0	-0.034	-0.022	22.546	0.011	0.011	0.000	0.000	0.000	0.000
48	A	324	THR	0	0.006	-0.001	21.294	0.001	0.001	0.000	0.000	0.000	0.000
49	A	325	GLY	0	0.015	0.009	19.059	0.027	0.027	0.000	0.000	0.000	0.000
50	A	326	LEU	0	0.024	0.015	17.828	0.003	0.003	0.000	0.000	0.000	0.000
51	A	327	ASP	-1	-0.768	-0.880	20.871	0.127	0.127	0.000	0.000	0.000	0.000
52	A	328	PHE	0	0.025	0.024	24.184	0.002	0.002	0.000	0.000	0.000	0.000
53	A	329	ASN	0	-0.021	-0.035	26.486	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	330	ARG	1	0.872	0.938	21.136	-0.126	-0.126	0.000	0.000	0.000	0.000
55	A	331	ALA	0	0.031	0.019	23.061	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	332	SER	0	-0.005	-0.001	24.253	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	333	LEU	0	-0.014	-0.010	27.149	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	334	ILE	0	-0.021	0.003	20.808	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	335	MET	0	-0.016	-0.010	24.826	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	336	ALA	0	0.021	0.019	26.408	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	337	VAL	0	-0.037	-0.017	26.343	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	338	LEU	0	-0.005	-0.009	22.068	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	339	GLU	-1	-0.782	-0.865	26.442	0.071	0.071	0.000	0.000	0.000	0.000
64	A	340	LYS	1	0.908	0.954	29.869	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	341	ARG	1	0.829	0.904	28.329	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	342	ALA	0	-0.037	-0.031	26.122	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	343	GLY	0	0.003	0.018	28.098	0.002	0.002	0.000	0.000	0.000	0.000
68	A	344	LEU	0	-0.059	-0.014	23.771	0.003	0.003	0.000	0.000	0.000	0.000
69	A	345	LEU	0	-0.006	-0.002	28.467	0.000	0.000	0.000	0.000	0.000	0.000
70	A	346	LEU	0	0.048	-0.003	25.513	0.010	0.010	0.000	0.000	0.000	0.000
71	A	347	GLN	0	-0.059	-0.039	29.577	0.007	0.007	0.000	0.000	0.000	0.000
72	A	348	ASN	0	-0.040	-0.011	32.813	0.001	0.001	0.000	0.000	0.000	0.000
73	A	349	GLN	0	0.014	0.007	28.332	0.005	0.005	0.000	0.000	0.000	0.000
74	A	350	ASP	-1	-0.780	-0.862	29.028	0.140	0.140	0.000	0.000	0.000	0.000
75	A	351	ALA	0	-0.010	-0.018	24.352	0.008	0.008	0.000	0.000	0.000	0.000
76	A	352	TYR	0	-0.016	-0.008	23.293	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	353	LEU	0	0.010	-0.004	19.560	0.016	0.016	0.000	0.000	0.000	0.000
78	A	354	LYS	1	0.903	0.941	16.150	-0.589	-0.589	0.000	0.000	0.000	0.000
79	A	355	SER	0	-0.006	-0.013	14.629	0.020	0.020	0.000	0.000	0.000	0.000
80	A	356	ALA	0	-0.018	-0.016	11.364	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	357	GLY	0	0.041	0.008	13.146	0.037	0.037	0.000	0.000	0.000	0.000
82	A	358	GLY	0	-0.032	-0.003	14.610	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	359	VAL	0	0.008	0.012	12.566	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	360	LYS	1	0.935	0.984	15.891	-0.279	-0.279	0.000	0.000	0.000	0.000
85	A	361	LEU	0	-0.004	0.000	13.732	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	362	ASP	-1	-0.892	-0.962	17.746	0.120	0.120	0.000	0.000	0.000	0.000
87	A	363	GLU	-1	-0.724	-0.820	16.274	0.009	0.009	0.000	0.000	0.000	0.000
88	A	364	PRO	0	0.011	-0.010	19.945	0.015	0.015	0.000	0.000	0.000	0.000
89	A	365	ALA	0	0.004	0.008	16.786	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	366	ILE	0	0.039	0.015	15.509	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	367	ASP	-1	-0.800	-0.896	16.600	0.112	0.112	0.000	0.000	0.000	0.000
92	A	368	LEU	0	-0.026	-0.005	16.206	0.020	0.020	0.000	0.000	0.000	0.000
93	A	369	ALA	0	0.059	0.032	12.723	0.014	0.014	0.000	0.000	0.000	0.000
94	A	370	VAL	0	0.036	0.032	14.489	0.053	0.053	0.000	0.000	0.000	0.000
95	A	371	ALA	0	-0.009	-0.010	17.218	0.008	0.008	0.000	0.000	0.000	0.000
96	A	372	VAL	0	-0.028	-0.016	14.436	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	373	ALA	0	0.013	0.019	14.712	0.011	0.011	0.000	0.000	0.000	0.000
98	A	374	ILE	0	0.035	0.006	16.290	0.000	0.000	0.000	0.000	0.000	0.000
99	A	375	ALA	0	-0.028	-0.020	19.731	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	376	SER	0	-0.036	-0.028	16.533	0.012	0.012	0.000	0.000	0.000	0.000
101	A	377	SER	0	0.061	0.026	18.561	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	378	TYR	0	-0.019	-0.017	20.516	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	379	LYS	1	0.847	0.920	21.139	-0.115	-0.115	0.000	0.000	0.000	0.000
104	A	380	ASP	-1	-0.869	-0.917	21.247	0.229	0.229	0.000	0.000	0.000	0.000
105	A	381	LYS	1	0.899	0.955	18.678	-0.141	-0.141	0.000	0.000	0.000	0.000
106	A	382	PRO	0	0.046	0.052	13.714	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	383	THR	0	-0.029	-0.030	11.486	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	384	ASN	0	0.022	-0.001	7.215	0.443	0.443	0.000	0.000	0.000	0.000
109	A	385	PRO	0	0.036	0.016	5.849	-0.193	-0.193	0.000	0.000	0.000	0.000
110	A	386	GLN	0	0.003	0.019	2.832	-0.775	0.874	0.151	-0.753	-1.047	0.006
111	A	387	GLU	-1	-0.816	-0.899	4.003	-2.567	-2.424	0.000	-0.017	-0.125	0.000
112	A	388	CYS	0	-0.043	-0.005	6.825	0.307	0.307	0.000	0.000	0.000	0.000
113	A	389	PHE	0	0.004	-0.009	8.751	-0.196	-0.196	0.000	0.000	0.000	0.000
114	A	390	VAL	0	0.005	-0.006	11.986	0.051	0.051	0.000	0.000	0.000	0.000
115	A	391	GLY	0	-0.013	-0.026	14.536	-0.039	-0.039	0.000	0.000	0.000	0.000
116	A	392	GLU	-1	-0.839	-0.890	18.267	0.020	0.020	0.000	0.000	0.000	0.000
117	A	393	LEU	0	-0.048	-0.019	21.420	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	394	GLY	0	0.023	0.015	23.373	0.010	0.010	0.000	0.000	0.000	0.000
119	A	395	LEU	0	0.055	0.017	27.140	0.004	0.004	0.000	0.000	0.000	0.000
120	A	396	THR	0	-0.094	-0.066	29.849	0.005	0.005	0.000	0.000	0.000	0.000
121	A	397	GLY	0	-0.008	0.000	26.645	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	398	GLU	-1	-0.774	-0.858	25.771	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	399	ILE	0	-0.004	-0.006	19.644	0.013	0.013	0.000	0.000	0.000	0.000
124	A	400	ARG	1	0.796	0.875	23.006	0.004	0.004	0.000	0.000	0.000	0.000
125	A	401	ARG	1	0.929	0.950	21.743	0.115	0.115	0.000	0.000	0.000	0.000
126	A	402	VAL	0	0.049	0.038	17.407	0.021	0.021	0.000	0.000	0.000	0.000
127	A	403	ASN	0	0.019	0.008	19.743	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	404	ARG	1	0.922	0.927	17.484	0.123	0.123	0.000	0.000	0.000	0.000
129	A	405	ILE	0	0.058	0.025	15.371	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	406	GLU	-1	-0.819	-0.921	15.106	-0.576	-0.576	0.000	0.000	0.000	0.000
131	A	407	GLN	0	0.012	0.024	13.629	-0.065	-0.065	0.000	0.000	0.000	0.000
132	A	408	ARG	1	0.739	0.855	11.274	0.005	0.005	0.000	0.000	0.000	0.000
133	A	409	ILE	0	0.050	0.021	10.033	-0.166	-0.166	0.000	0.000	0.000	0.000
134	A	410	ASN	0	-0.028	-0.015	9.725	-0.343	-0.343	0.000	0.000	0.000	0.000
135	A	411	GLU	-1	-0.809	-0.891	6.835	-0.821	-0.821	0.000	0.000	0.000	0.000
136	A	412	ALA	0	-0.006	-0.009	5.746	-0.532	-0.532	0.000	0.000	0.000	0.000
137	A	413	ALA	0	0.007	-0.002	4.810	-1.728	-1.588	-0.001	-0.005	-0.134	0.000
138	A	414	LYS	1	0.813	0.889	6.247	0.002	0.002	0.000	0.000	0.000	0.000
139	A	415	LEU	0	-0.062	-0.028	2.293	-0.730	0.241	0.928	-0.824	-1.074	0.000
140	A	416	GLY	0	0.048	0.021	1.878	-3.832	-16.212	23.562	-5.916	-5.267	-0.053
141	A	417	PHE	0	-0.036	-0.020	2.300	-10.377	-6.406	6.972	-4.322	-6.621	-0.032
142	A	418	THR	0	0.025	0.019	3.545	1.514	1.566	0.017	0.062	-0.132	0.000
143	A	419	LYS	1	0.811	0.896	6.117	0.894	0.894	0.000	0.000	0.000	0.000
144	A	420	ILE	0	0.013	0.007	8.126	0.113	0.113	0.000	0.000	0.000	0.000
145	A	421	TYR	0	-0.064	-0.029	10.311	0.015	0.015	0.000	0.000	0.000	0.000
146	A	422	VAL	0	0.030	0.018	13.664	0.036	0.036	0.000	0.000	0.000	0.000
147	A	423	PRO	0	0.031	0.017	16.026	0.016	0.016	0.000	0.000	0.000	0.000
148	A	424	LYS	1	0.997	0.990	19.816	0.152	0.152	0.000	0.000	0.000	0.000
149	A	425	ASN	0	-0.043	-0.026	21.525	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	426	SER	0	-0.023	-0.021	19.617	0.021	0.021	0.000	0.000	0.000	0.000
151	A	427	LEU	0	0.017	0.016	17.094	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	428	THR	0	-0.076	-0.036	20.907	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	429	GLY	0	0.013	0.014	24.403	0.008	0.008	0.000	0.000	0.000	0.000
154	A	430	ILE	0	-0.021	0.006	18.751	0.001	0.001	0.000	0.000	0.000	0.000
155	A	431	THR	0	0.004	-0.002	19.280	0.012	0.012	0.000	0.000	0.000	0.000
156	A	432	LEU	0	0.002	0.006	16.271	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	433	PRO	0	0.030	0.023	12.344	0.076	0.076	0.000	0.000	0.000	0.000
158	A	434	LYS	1	0.893	0.922	13.839	0.598	0.598	0.000	0.000	0.000	0.000
159	A	435	GLU	-1	-0.914	-0.945	9.624	-1.190	-1.190	0.000	0.000	0.000	0.000
160	A	436	ILE	0	-0.011	0.004	6.821	-0.270	-0.270	0.000	0.000	0.000	0.000
161	A	437	GLN	0	-0.004	-0.005	9.794	0.308	0.308	0.000	0.000	0.000	0.000
162	A	438	VAL	0	0.026	0.005	11.361	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	439	ILE	0	-0.040	-0.010	13.698	0.092	0.092	0.000	0.000	0.000	0.000
164	A	440	GLY	0	0.005	-0.002	15.861	0.026	0.026	0.000	0.000	0.000	0.000
165	A	441	VAL	0	-0.047	-0.024	17.957	0.023	0.023	0.000	0.000	0.000	0.000
166	A	442	THR	0	-0.055	-0.047	20.498	0.002	0.002	0.000	0.000	0.000	0.000
167	A	443	THR	0	0.020	0.012	23.445	0.018	0.018	0.000	0.000	0.000	0.000
168	A	444	ILE	0	0.075	0.033	20.835	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	445	GLN	0	0.025	-0.003	22.492	0.003	0.003	0.000	0.000	0.000	0.000
170	A	446	GLU	-1	-0.806	-0.877	21.639	-0.138	-0.138	0.000	0.000	0.000	0.000
171	A	447	VAL	0	0.032	0.012	17.124	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	448	LEU	0	-0.007	-0.006	18.686	0.009	0.009	0.000	0.000	0.000	0.000
173	A	449	LYS	1	0.915	0.965	20.379	0.039	0.039	0.000	0.000	0.000	0.000
174	A	450	LYS	1	0.826	0.903	17.131	0.162	0.162	0.000	0.000	0.000	0.000
175	A	451	VAL	0	-0.019	0.007	14.207	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	452	PHE	0	-0.023	-0.003	16.326	0.018	0.018	0.000	0.000	0.000	0.000

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