FMO DATABASE

FMODB ID: 766YK

Calculation Name: 4L5T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L5T

Chain ID: A

ChEMBL ID:

UniProt ID: Q9R002

Base Structure: X-ray

Registration Date: 2023-09-21

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	180
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1924157.787565
FMO2-HF: Nuclear repulsion	1850858.540347
FMO2-HF: Total energy	-73299.247218
FMO2-MP2: Total energy	-73507.837901

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:245:LEU)

Summations of interaction energy for fragment #1(A:245:LEU)

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.
-0.619	0.784	-0.016	-0.613	-0.774	0.001

Interaction energy analysis for fragmet #1(A:245:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.028

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	247	LYS	1	0.963	0.981	3.788	0.251	1.654	-0.016	-0.613	-0.774	0.001
4	A	248	GLU	-1	-0.798	-0.865	6.665	0.340	0.340	0.000	0.000	0.000	0.000
5	A	249	SER	0	-0.049	-0.052	9.395	-0.144	-0.144	0.000	0.000	0.000	0.000
6	A	250	PHE	0	0.033	0.021	12.655	0.073	0.073	0.000	0.000	0.000	0.000
7	A	251	GLU	-1	-0.820	-0.875	16.369	0.008	0.008	0.000	0.000	0.000	0.000
8	A	252	GLY	0	0.008	0.009	18.503	0.004	0.004	0.000	0.000	0.000	0.000
9	A	253	ASP	-1	-0.915	-0.949	21.707	0.011	0.011	0.000	0.000	0.000	0.000
10	A	254	GLY	0	0.014	0.014	24.502	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	255	TYR	0	-0.072	-0.082	26.225	0.009	0.009	0.000	0.000	0.000	0.000
12	A	256	HIS	1	0.853	0.928	22.150	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	257	LYS	1	0.822	0.901	25.855	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	258	GLY	0	-0.009	-0.001	25.794	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	259	PRO	0	-0.021	-0.011	23.321	0.008	0.008	0.000	0.000	0.000	0.000
16	A	260	LYS	1	0.861	0.928	15.397	-0.087	-0.087	0.000	0.000	0.000	0.000
17	A	261	GLN	0	-0.026	-0.020	17.158	0.030	0.030	0.000	0.000	0.000	0.000
18	A	262	VAL	0	-0.058	-0.029	14.098	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	263	VAL	0	0.058	0.025	11.114	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	264	ALA	0	0.013	0.020	12.416	0.104	0.104	0.000	0.000	0.000	0.000
21	A	265	LEU	0	0.041	0.028	8.184	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	266	LYS	1	0.906	0.925	11.260	-0.862	-0.862	0.000	0.000	0.000	0.000
23	A	267	ALA	0	0.022	0.016	14.676	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	268	THR	0	0.022	0.022	18.028	0.003	0.003	0.000	0.000	0.000	0.000
25	A	269	LYS	1	0.875	0.939	20.940	-0.207	-0.207	0.000	0.000	0.000	0.000
26	A	270	LEU	0	0.025	0.021	24.464	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	271	PHE	0	-0.012	0.001	24.191	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	272	THR	0	-0.006	-0.017	28.672	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	273	TYR	0	0.031	0.010	28.634	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	274	ASP	-1	-0.887	-0.940	30.455	0.065	0.065	0.000	0.000	0.000	0.000
31	A	275	SER	0	0.039	-0.010	34.104	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	276	ILE	0	-0.043	-0.014	36.632	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	277	LYS	1	0.881	0.930	37.677	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	278	SER	0	0.008	0.006	37.166	0.000	0.000	0.000	0.000	0.000	0.000
35	A	279	LYS	1	0.950	0.994	33.573	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	280	LYS	1	0.819	0.900	30.758	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	281	MET	0	-0.025	0.006	24.271	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	282	PHE	0	-0.025	-0.007	21.251	0.002	0.002	0.000	0.000	0.000	0.000
39	A	283	HIS	0	0.031	0.015	19.163	0.001	0.001	0.000	0.000	0.000	0.000
40	A	284	ALA	0	0.034	-0.002	17.091	0.021	0.021	0.000	0.000	0.000	0.000
41	A	285	THR	0	-0.031	0.009	10.901	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	286	VAL	0	-0.023	-0.017	13.137	0.062	0.062	0.000	0.000	0.000	0.000
43	A	287	ALA	0	0.005	-0.005	8.382	0.081	0.081	0.000	0.000	0.000	0.000
44	A	288	THR	0	0.049	0.028	10.281	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	289	ASP	-1	-0.914	-0.963	7.334	0.425	0.425	0.000	0.000	0.000	0.000
46	A	290	THR	0	-0.087	-0.069	6.704	-0.333	-0.333	0.000	0.000	0.000	0.000
47	A	291	GLU	-1	-0.873	-0.900	6.990	-0.792	-0.792	0.000	0.000	0.000	0.000
48	A	292	PHE	0	-0.013	-0.008	6.406	0.344	0.344	0.000	0.000	0.000	0.000
49	A	293	PHE	0	0.048	0.032	9.574	-0.139	-0.139	0.000	0.000	0.000	0.000
50	A	294	ARG	1	0.888	0.928	12.952	-0.238	-0.238	0.000	0.000	0.000	0.000
51	A	295	VAL	0	-0.026	-0.028	15.356	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	296	MET	0	-0.004	-0.014	18.674	0.015	0.015	0.000	0.000	0.000	0.000
53	A	297	VAL	0	-0.006	0.012	21.687	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	298	PHE	0	-0.057	-0.056	24.248	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	299	GLU	-1	-0.879	-0.928	27.516	0.088	0.088	0.000	0.000	0.000	0.000
56	A	300	GLU	-1	-0.790	-0.906	28.061	0.110	0.110	0.000	0.000	0.000	0.000
57	A	301	ASN	0	-0.041	-0.035	28.996	0.013	0.013	0.000	0.000	0.000	0.000
58	A	302	LEU	0	0.034	0.010	24.957	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	303	GLU	-1	-0.887	-0.933	23.936	0.168	0.168	0.000	0.000	0.000	0.000
60	A	304	LYS	1	0.806	0.892	23.443	-0.114	-0.114	0.000	0.000	0.000	0.000
61	A	305	LYS	1	0.928	0.977	22.839	-0.116	-0.116	0.000	0.000	0.000	0.000
62	A	306	PHE	0	-0.022	-0.006	18.382	0.007	0.007	0.000	0.000	0.000	0.000
63	A	307	ILE	0	-0.007	0.011	18.573	0.040	0.040	0.000	0.000	0.000	0.000
64	A	308	PRO	0	-0.036	-0.021	15.475	0.019	0.019	0.000	0.000	0.000	0.000
65	A	309	GLY	0	-0.012	-0.008	14.348	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	310	ASN	0	-0.048	-0.028	15.332	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	311	THR	0	0.002	0.006	14.682	0.022	0.022	0.000	0.000	0.000	0.000
68	A	312	ILE	0	0.016	0.015	16.788	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	313	ALA	0	-0.020	-0.013	18.336	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	314	LEU	0	-0.023	-0.004	18.228	0.002	0.002	0.000	0.000	0.000	0.000
71	A	315	SER	0	0.007	-0.007	21.636	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	316	ASP	-1	-0.787	-0.876	24.857	0.044	0.044	0.000	0.000	0.000	0.000
73	A	317	TYR	0	-0.028	-0.010	20.504	0.006	0.006	0.000	0.000	0.000	0.000
74	A	318	PHE	0	0.011	-0.011	24.797	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	319	GLY	0	0.049	0.052	22.751	0.017	0.017	0.000	0.000	0.000	0.000
76	A	320	MET	0	-0.001	-0.023	22.971	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	321	TYR	0	0.003	-0.002	22.788	0.014	0.014	0.000	0.000	0.000	0.000
78	A	322	GLY	0	0.066	0.055	19.047	0.007	0.007	0.000	0.000	0.000	0.000
79	A	323	SER	0	-0.069	-0.039	17.733	0.037	0.037	0.000	0.000	0.000	0.000
80	A	324	LEU	0	-0.017	-0.013	17.610	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	325	ALA	0	-0.008	-0.009	20.813	0.019	0.019	0.000	0.000	0.000	0.000
82	A	326	ILE	0	-0.006	0.006	20.834	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	327	HIS	0	0.020	-0.002	24.970	0.014	0.014	0.000	0.000	0.000	0.000
84	A	328	GLU	-1	-0.829	-0.894	28.612	0.059	0.059	0.000	0.000	0.000	0.000
85	A	329	TYR	0	0.000	-0.014	28.119	0.006	0.006	0.000	0.000	0.000	0.000
86	A	330	SER	0	-0.045	-0.056	28.847	0.004	0.004	0.000	0.000	0.000	0.000
87	A	331	SER	0	-0.031	0.001	26.021	0.000	0.000	0.000	0.000	0.000	0.000
88	A	332	VAL	0	0.010	0.021	22.418	0.003	0.003	0.000	0.000	0.000	0.000
89	A	333	SER	0	-0.008	-0.006	24.215	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	334	GLU	-1	-0.850	-0.955	22.342	0.180	0.180	0.000	0.000	0.000	0.000
91	A	335	VAL	0	-0.064	-0.001	20.191	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	354	LEU	0	-0.042	-0.035	9.555	0.019	0.019	0.000	0.000	0.000	0.000
93	A	355	LYS	1	0.854	0.926	11.015	-0.196	-0.196	0.000	0.000	0.000	0.000
94	A	356	ILE	0	0.035	0.011	13.275	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	357	CYS	0	-0.063	-0.023	15.727	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	358	ASP	-1	-0.815	-0.933	11.569	0.049	0.049	0.000	0.000	0.000	0.000
97	A	359	LEU	0	-0.036	-0.031	14.637	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	360	HIS	0	-0.034	-0.016	16.960	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	361	LEU	0	-0.071	-0.024	15.523	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	362	GLN	0	-0.064	-0.021	13.562	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	363	THR	0	0.009	0.001	18.061	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	364	GLU	-1	-0.966	-0.979	19.212	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	365	GLU	-1	-0.894	-0.904	19.405	0.013	0.013	0.000	0.000	0.000	0.000
104	A	366	ARG	1	0.847	0.887	11.619	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	367	LEU	0	-0.013	-0.013	17.106	0.009	0.009	0.000	0.000	0.000	0.000
106	A	368	VAL	0	-0.049	-0.030	15.484	0.019	0.019	0.000	0.000	0.000	0.000
107	A	369	ASP	-1	-0.802	-0.903	13.963	0.383	0.383	0.000	0.000	0.000	0.000
108	A	370	GLY	0	0.012	0.001	14.528	0.010	0.010	0.000	0.000	0.000	0.000
109	A	371	GLU	-1	-0.886	-0.930	15.459	0.445	0.445	0.000	0.000	0.000	0.000
110	A	372	PHE	0	0.036	0.024	15.573	0.000	0.000	0.000	0.000	0.000	0.000
111	A	373	LYS	1	0.893	0.949	19.895	-0.154	-0.154	0.000	0.000	0.000	0.000
112	A	374	VAL	0	0.035	0.026	23.122	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	375	TYR	0	-0.002	-0.016	26.054	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	376	ARG	1	0.781	0.815	28.639	-0.075	-0.075	0.000	0.000	0.000	0.000
115	A	377	LYS	1	0.857	0.911	30.172	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	378	SER	0	-0.038	-0.010	32.686	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	379	SER	0	0.040	0.024	34.913	0.003	0.003	0.000	0.000	0.000	0.000
118	A	380	GLY	0	0.019	0.001	36.098	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	381	ASN	0	-0.048	-0.011	37.077	0.000	0.000	0.000	0.000	0.000	0.000
120	A	382	ASN	0	0.015	-0.026	37.399	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	383	CYS	0	-0.077	-0.019	33.262	0.002	0.002	0.000	0.000	0.000	0.000
122	A	384	ILE	0	0.014	0.008	32.333	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	385	CYM	-1	-0.823	-0.812	30.910	0.072	0.072	0.000	0.000	0.000	0.000
124	A	386	TYR	0	0.039	-0.013	27.513	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	387	GLY	0	-0.002	-0.004	26.870	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	388	ILE	0	-0.034	-0.015	20.309	0.003	0.003	0.000	0.000	0.000	0.000
127	A	389	TRP	0	-0.003	-0.013	21.709	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	390	ASP	-1	-0.716	-0.888	16.748	0.194	0.194	0.000	0.000	0.000	0.000
129	A	391	ASP	-1	-0.934	-0.953	17.419	0.145	0.145	0.000	0.000	0.000	0.000
130	A	392	THR	0	-0.058	-0.028	15.586	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	393	GLY	0	0.015	0.016	18.462	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	394	ALA	0	-0.018	-0.013	21.403	0.013	0.013	0.000	0.000	0.000	0.000
133	A	395	MET	0	0.015	0.023	20.541	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	396	LYS	1	0.988	0.996	23.736	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	397	VAL	0	0.015	0.003	23.734	0.006	0.006	0.000	0.000	0.000	0.000
136	A	398	VAL	0	-0.019	0.011	26.334	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	399	VAL	0	0.035	0.012	27.593	0.006	0.006	0.000	0.000	0.000	0.000
138	A	400	SER	0	0.021	0.004	30.028	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	401	GLY	0	0.018	0.007	31.710	0.006	0.006	0.000	0.000	0.000	0.000
140	A	402	GLN	0	0.082	0.048	32.308	0.002	0.002	0.000	0.000	0.000	0.000
141	A	403	LEU	0	0.037	0.027	26.218	0.002	0.002	0.000	0.000	0.000	0.000
142	A	404	THR	0	-0.037	-0.004	30.610	0.004	0.004	0.000	0.000	0.000	0.000
143	A	405	SER	0	-0.032	-0.025	33.211	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	406	VAL	0	-0.077	-0.015	28.229	0.000	0.000	0.000	0.000	0.000	0.000
145	A	407	ASN	0	-0.048	-0.030	31.620	0.000	0.000	0.000	0.000	0.000	0.000
146	A	408	CYS	0	0.031	0.009	27.459	0.011	0.011	0.000	0.000	0.000	0.000
147	A	409	GLU	-1	-0.808	-0.877	30.620	0.076	0.076	0.000	0.000	0.000	0.000
148	A	410	ILE	0	0.007	0.004	30.060	0.009	0.009	0.000	0.000	0.000	0.000
149	A	411	GLY	0	0.007	0.017	28.811	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	412	ASN	0	-0.025	-0.006	27.267	0.007	0.007	0.000	0.000	0.000	0.000
151	A	413	THR	0	0.034	0.004	20.794	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	414	ILE	0	0.023	0.020	22.409	0.002	0.002	0.000	0.000	0.000	0.000
153	A	415	ARG	1	0.814	0.911	13.901	-0.491	-0.491	0.000	0.000	0.000	0.000
154	A	416	LEU	0	-0.016	-0.016	18.977	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	417	VAL	0	-0.023	-0.019	17.487	0.047	0.047	0.000	0.000	0.000	0.000
156	A	418	CYS	0	0.000	0.008	18.427	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	419	PHE	0	0.011	0.027	19.734	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	420	GLU	-1	-0.807	-0.895	20.312	0.073	0.073	0.000	0.000	0.000	0.000
159	A	421	LEU	0	-0.030	-0.007	18.126	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	422	THR	0	-0.060	-0.036	21.567	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	423	SER	0	0.053	0.012	24.938	0.000	0.000	0.000	0.000	0.000	0.000
162	A	424	ASN	0	-0.110	-0.087	26.627	0.002	0.002	0.000	0.000	0.000	0.000
163	A	425	ALA	0	-0.054	-0.016	28.835	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	426	ASP	-1	-0.997	-0.985	30.377	0.024	0.024	0.000	0.000	0.000	0.000
165	A	427	GLU	-1	-0.864	-0.929	26.383	0.038	0.038	0.000	0.000	0.000	0.000
166	A	428	TRP	0	0.040	0.026	21.793	0.002	0.002	0.000	0.000	0.000	0.000
167	A	429	PHE	0	-0.038	-0.029	24.387	0.006	0.006	0.000	0.000	0.000	0.000
168	A	430	LEU	0	0.034	0.013	19.385	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	431	ARG	1	0.887	0.936	23.530	-0.061	-0.061	0.000	0.000	0.000	0.000
170	A	432	ALA	0	0.000	0.006	24.933	0.011	0.011	0.000	0.000	0.000	0.000
171	A	433	THR	0	-0.046	-0.016	25.062	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	434	ARG	1	0.872	0.913	27.661	-0.072	-0.072	0.000	0.000	0.000	0.000
173	A	435	TYR	0	0.001	-0.009	24.961	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	436	SER	0	0.044	0.027	23.636	0.011	0.011	0.000	0.000	0.000	0.000
175	A	437	TYR	0	-0.080	-0.076	22.465	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	438	MET	0	0.003	0.006	22.873	0.013	0.013	0.000	0.000	0.000	0.000
177	A	439	GLU	-1	-0.807	-0.877	22.857	0.230	0.230	0.000	0.000	0.000	0.000
178	A	440	VAL	0	-0.005	0.009	23.497	0.013	0.013	0.000	0.000	0.000	0.000
179	A	441	ILE	0	0.008	-0.003	20.302	0.002	0.002	0.000	0.000	0.000	0.000
180	A	442	MET	0	-0.017	-0.008	22.597	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:245:LEU)