FMO DATABASE

FMODB ID: 2NN4R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1927552.98881
FMO2-HF: Nuclear repulsion	1854253.035432
FMO2-HF: Total energy	-73299.953378
FMO2-MP2: Total energy	-73508.635438

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.
-0.361	0.749	-0.005	-0.439	-0.667	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 : -0.023 / 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	0.967	0.980	3.863	0.732	1.842	-0.005	-0.439	-0.667	0.001
4	A	248	GLU	-1	-0.771	-0.840	6.217	0.322	0.322	0.000	0.000	0.000	0.000
5	A	249	SER	0	-0.066	-0.053	9.098	-0.150	-0.150	0.000	0.000	0.000	0.000
6	A	250	PHE	0	0.036	0.015	12.478	0.080	0.080	0.000	0.000	0.000	0.000
7	A	251	GLU	-1	-0.816	-0.878	16.193	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	252	GLY	0	0.009	0.008	18.678	0.005	0.005	0.000	0.000	0.000	0.000
9	A	253	ASP	-1	-0.928	-0.959	21.797	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	254	GLY	0	0.021	0.017	24.613	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	255	TYR	0	-0.064	-0.073	26.541	0.007	0.007	0.000	0.000	0.000	0.000
12	A	256	HIS	1	0.820	0.912	21.914	0.012	0.012	0.000	0.000	0.000	0.000
13	A	257	LYS	1	0.820	0.901	26.238	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	258	GLY	0	-0.003	0.006	26.703	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	259	PRO	0	-0.029	-0.018	23.375	0.006	0.006	0.000	0.000	0.000	0.000
16	A	260	LYS	1	0.837	0.919	15.705	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	261	GLN	0	-0.039	-0.031	17.437	0.032	0.032	0.000	0.000	0.000	0.000
18	A	262	VAL	0	-0.024	-0.009	14.331	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	263	VAL	0	0.048	0.029	11.507	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	264	ALA	0	0.011	0.004	12.992	0.074	0.074	0.000	0.000	0.000	0.000
21	A	265	LEU	0	0.014	0.013	8.497	0.049	0.049	0.000	0.000	0.000	0.000
22	A	266	LYS	1	0.900	0.920	11.730	-0.846	-0.846	0.000	0.000	0.000	0.000
23	A	267	ALA	0	0.028	0.023	15.041	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	268	THR	0	-0.016	0.000	18.376	0.012	0.012	0.000	0.000	0.000	0.000
25	A	269	LYS	1	0.883	0.935	21.106	-0.195	-0.195	0.000	0.000	0.000	0.000
26	A	270	LEU	0	0.017	0.020	24.620	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	271	PHE	0	-0.030	-0.011	24.477	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	272	THR	0	-0.003	-0.023	28.999	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	273	TYR	0	0.069	0.033	28.854	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	274	ASP	-1	-0.864	-0.928	30.786	0.049	0.049	0.000	0.000	0.000	0.000
31	A	275	SER	0	0.043	0.018	34.526	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	276	ILE	0	-0.002	0.003	36.947	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	277	LYS	1	0.856	0.925	37.622	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	278	SER	0	0.001	0.000	37.558	0.000	0.000	0.000	0.000	0.000	0.000
35	A	279	LYS	1	0.948	0.998	33.702	-0.052	-0.052	0.000	0.000	0.000	0.000
36	A	280	LYS	1	0.780	0.884	31.002	-0.085	-0.085	0.000	0.000	0.000	0.000
37	A	281	MET	0	-0.001	0.014	24.399	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	282	PHE	0	-0.009	0.006	21.602	0.003	0.003	0.000	0.000	0.000	0.000
39	A	283	HIS	0	0.038	0.022	19.326	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	284	ALA	0	0.015	-0.002	17.462	0.021	0.021	0.000	0.000	0.000	0.000
41	A	285	THR	0	-0.029	-0.007	11.096	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	286	VAL	0	-0.008	-0.007	13.244	0.064	0.064	0.000	0.000	0.000	0.000
43	A	287	ALA	0	-0.002	-0.002	8.810	0.007	0.007	0.000	0.000	0.000	0.000
44	A	288	THR	0	0.039	0.008	10.398	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	289	ASP	-1	-0.929	-0.969	7.399	0.377	0.377	0.000	0.000	0.000	0.000
46	A	290	THR	0	-0.071	-0.068	6.660	-0.331	-0.331	0.000	0.000	0.000	0.000
47	A	291	GLU	-1	-0.868	-0.892	6.912	-1.029	-1.029	0.000	0.000	0.000	0.000
48	A	292	PHE	0	-0.016	-0.004	6.376	0.362	0.362	0.000	0.000	0.000	0.000
49	A	293	PHE	0	0.070	0.046	9.906	-0.145	-0.145	0.000	0.000	0.000	0.000
50	A	294	ARG	1	0.832	0.889	13.115	-0.140	-0.140	0.000	0.000	0.000	0.000
51	A	295	VAL	0	-0.020	-0.012	15.567	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	296	MET	0	0.011	0.013	19.098	0.022	0.022	0.000	0.000	0.000	0.000
53	A	297	VAL	0	0.001	0.001	22.114	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	298	PHE	0	-0.015	-0.029	24.827	0.003	0.003	0.000	0.000	0.000	0.000
55	A	299	GLU	-1	-0.841	-0.905	28.150	0.079	0.079	0.000	0.000	0.000	0.000
56	A	300	GLU	-1	-0.775	-0.900	28.270	0.099	0.099	0.000	0.000	0.000	0.000
57	A	301	ASN	0	-0.020	-0.022	29.449	0.013	0.013	0.000	0.000	0.000	0.000
58	A	302	LEU	0	0.047	0.018	24.964	0.001	0.001	0.000	0.000	0.000	0.000
59	A	303	GLU	-1	-0.880	-0.920	24.062	0.155	0.155	0.000	0.000	0.000	0.000
60	A	304	LYS	1	0.785	0.872	23.450	-0.102	-0.102	0.000	0.000	0.000	0.000
61	A	305	LYS	1	0.902	0.972	22.953	-0.119	-0.119	0.000	0.000	0.000	0.000
62	A	306	PHE	0	-0.023	-0.019	18.525	0.010	0.010	0.000	0.000	0.000	0.000
63	A	307	ILE	0	0.007	0.013	18.874	0.037	0.037	0.000	0.000	0.000	0.000
64	A	308	PRO	0	-0.060	-0.035	15.515	0.018	0.018	0.000	0.000	0.000	0.000
65	A	309	GLY	0	0.013	0.002	14.489	0.014	0.014	0.000	0.000	0.000	0.000
66	A	310	ASN	0	-0.052	-0.022	15.535	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	311	THR	0	0.005	0.014	15.475	0.030	0.030	0.000	0.000	0.000	0.000
68	A	312	ILE	0	-0.011	-0.002	17.365	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	313	ALA	0	-0.018	-0.026	18.831	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	314	LEU	0	-0.002	0.019	18.919	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	315	SER	0	-0.006	-0.012	22.211	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	316	ASP	-1	-0.761	-0.848	25.387	0.025	0.025	0.000	0.000	0.000	0.000
73	A	317	TYR	0	-0.030	-0.005	20.765	0.006	0.006	0.000	0.000	0.000	0.000
74	A	318	PHE	0	0.016	-0.005	25.637	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	319	GLY	0	0.037	0.024	22.871	0.014	0.014	0.000	0.000	0.000	0.000
76	A	320	MET	0	-0.007	-0.021	22.804	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	321	TYR	0	0.001	0.000	22.435	0.012	0.012	0.000	0.000	0.000	0.000
78	A	322	GLY	0	0.084	0.063	18.765	0.003	0.003	0.000	0.000	0.000	0.000
79	A	323	SER	0	-0.063	-0.041	17.457	0.030	0.030	0.000	0.000	0.000	0.000
80	A	324	LEU	0	-0.025	-0.010	18.260	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	325	ALA	0	-0.023	-0.006	20.983	0.018	0.018	0.000	0.000	0.000	0.000
82	A	326	ILE	0	0.015	0.000	21.320	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	327	HIS	0	-0.011	-0.027	25.674	0.013	0.013	0.000	0.000	0.000	0.000
84	A	328	GLU	-1	-0.840	-0.887	29.227	0.046	0.046	0.000	0.000	0.000	0.000
85	A	329	TYR	0	-0.021	-0.019	28.073	0.007	0.007	0.000	0.000	0.000	0.000
86	A	330	SER	0	-0.025	-0.054	29.004	0.005	0.005	0.000	0.000	0.000	0.000
87	A	331	SER	0	-0.056	-0.015	26.275	0.000	0.000	0.000	0.000	0.000	0.000
88	A	332	VAL	0	-0.001	0.000	22.600	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	333	SER	0	0.010	0.005	24.668	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	334	GLU	-1	-0.836	-0.936	22.279	0.182	0.182	0.000	0.000	0.000	0.000
91	A	335	VAL	0	-0.032	0.004	20.310	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	354	LEU	0	-0.045	-0.030	9.523	0.021	0.021	0.000	0.000	0.000	0.000
93	A	355	LYS	1	0.812	0.880	11.068	-0.165	-0.165	0.000	0.000	0.000	0.000
94	A	356	ILE	0	0.003	-0.017	13.611	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	357	CYS	0	-0.062	-0.024	15.446	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	358	ASP	-1	-0.770	-0.899	11.282	0.001	0.001	0.000	0.000	0.000	0.000
97	A	359	LEU	0	-0.046	-0.022	14.448	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	360	HIS	0	-0.021	-0.018	16.932	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	361	LEU	0	-0.055	-0.012	15.667	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	362	GLN	0	-0.091	-0.037	13.680	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	363	THR	0	-0.007	-0.012	18.099	0.002	0.002	0.000	0.000	0.000	0.000
102	A	364	GLU	-1	-0.974	-0.980	19.388	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	365	GLU	-1	-0.853	-0.895	19.694	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	366	ARG	1	0.809	0.869	11.704	0.098	0.098	0.000	0.000	0.000	0.000
105	A	367	LEU	0	0.016	0.017	17.914	0.018	0.018	0.000	0.000	0.000	0.000
106	A	368	VAL	0	-0.019	-0.009	15.894	0.015	0.015	0.000	0.000	0.000	0.000
107	A	369	ASP	-1	-0.796	-0.888	14.445	0.305	0.305	0.000	0.000	0.000	0.000
108	A	370	GLY	0	0.013	0.017	14.575	0.021	0.021	0.000	0.000	0.000	0.000
109	A	371	GLU	-1	-0.873	-0.928	15.521	0.416	0.416	0.000	0.000	0.000	0.000
110	A	372	PHE	0	0.034	0.021	15.461	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	373	LYS	1	0.875	0.944	19.896	-0.152	-0.152	0.000	0.000	0.000	0.000
112	A	374	VAL	0	0.014	0.012	23.143	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	375	TYR	0	-0.005	-0.010	26.137	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	376	ARG	1	0.762	0.812	28.740	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	377	LYS	1	0.852	0.905	30.160	-0.072	-0.072	0.000	0.000	0.000	0.000
116	A	378	SER	0	-0.038	-0.005	32.820	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	379	SER	0	0.029	0.019	35.035	0.003	0.003	0.000	0.000	0.000	0.000
118	A	380	GLY	0	0.014	-0.006	36.250	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	381	ASN	0	-0.038	-0.021	37.243	0.002	0.002	0.000	0.000	0.000	0.000
120	A	382	ASN	0	0.031	0.007	37.608	0.000	0.000	0.000	0.000	0.000	0.000
121	A	383	CYS	0	-0.060	-0.010	33.496	0.001	0.001	0.000	0.000	0.000	0.000
122	A	384	ILE	0	0.009	0.013	32.534	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	385	CYM	-1	-0.808	-0.803	31.098	0.054	0.054	0.000	0.000	0.000	0.000
124	A	386	TYR	0	0.071	0.010	27.905	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	387	GLY	0	-0.019	-0.016	26.759	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	388	ILE	0	-0.021	-0.005	20.262	0.004	0.004	0.000	0.000	0.000	0.000
127	A	389	TRP	0	-0.002	-0.013	21.597	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	390	ASP	-1	-0.737	-0.878	16.646	0.172	0.172	0.000	0.000	0.000	0.000
129	A	391	ASP	-1	-0.876	-0.922	17.027	0.144	0.144	0.000	0.000	0.000	0.000
130	A	392	THR	0	-0.051	-0.029	15.541	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	393	GLY	0	0.012	0.013	18.865	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	394	ALA	0	-0.009	-0.002	21.358	0.013	0.013	0.000	0.000	0.000	0.000
133	A	395	MET	0	0.016	0.023	20.580	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	396	LYS	1	0.997	1.005	23.681	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	397	VAL	0	0.021	-0.003	23.553	0.002	0.002	0.000	0.000	0.000	0.000
136	A	398	VAL	0	0.008	0.014	26.206	0.000	0.000	0.000	0.000	0.000	0.000
137	A	399	VAL	0	0.010	0.006	27.881	0.003	0.003	0.000	0.000	0.000	0.000
138	A	400	SER	0	0.009	-0.026	30.047	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	401	GLY	0	0.028	0.018	31.765	0.005	0.005	0.000	0.000	0.000	0.000
140	A	402	GLN	0	0.050	0.017	32.717	0.002	0.002	0.000	0.000	0.000	0.000
141	A	403	LEU	0	0.039	0.033	26.685	0.001	0.001	0.000	0.000	0.000	0.000
142	A	404	THR	0	-0.039	-0.022	30.898	0.003	0.003	0.000	0.000	0.000	0.000
143	A	405	SER	0	-0.040	-0.024	33.598	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	406	VAL	0	-0.065	-0.022	28.138	0.001	0.001	0.000	0.000	0.000	0.000
145	A	407	ASN	0	-0.069	-0.041	31.572	0.001	0.001	0.000	0.000	0.000	0.000
146	A	408	CYS	0	0.026	0.021	27.428	0.011	0.011	0.000	0.000	0.000	0.000
147	A	409	GLU	-1	-0.804	-0.878	30.800	0.069	0.069	0.000	0.000	0.000	0.000
148	A	410	ILE	0	0.016	0.003	30.143	0.008	0.008	0.000	0.000	0.000	0.000
149	A	411	GLY	0	0.016	0.019	28.841	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	412	ASN	0	-0.029	-0.010	27.605	0.009	0.009	0.000	0.000	0.000	0.000
151	A	413	THR	0	0.023	-0.002	21.173	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	414	ILE	0	0.022	0.011	22.526	0.001	0.001	0.000	0.000	0.000	0.000
153	A	415	ARG	1	0.794	0.891	14.003	-0.437	-0.437	0.000	0.000	0.000	0.000
154	A	416	LEU	0	0.014	0.001	19.204	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	417	VAL	0	-0.017	-0.013	17.988	0.043	0.043	0.000	0.000	0.000	0.000
156	A	418	CYS	0	0.019	0.006	18.540	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	419	PHE	0	0.007	0.028	20.025	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	420	GLU	-1	-0.832	-0.898	20.468	0.037	0.037	0.000	0.000	0.000	0.000
159	A	421	LEU	0	-0.016	-0.007	18.065	0.003	0.003	0.000	0.000	0.000	0.000
160	A	422	THR	0	-0.043	-0.032	21.509	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	423	SER	0	0.030	-0.011	25.024	0.001	0.001	0.000	0.000	0.000	0.000
162	A	424	ASN	0	-0.090	-0.074	26.246	0.003	0.003	0.000	0.000	0.000	0.000
163	A	425	ALA	0	-0.025	-0.017	28.625	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	426	ASP	-1	-0.945	-0.964	31.002	0.011	0.011	0.000	0.000	0.000	0.000
165	A	427	GLU	-1	-0.925	-0.950	26.366	0.021	0.021	0.000	0.000	0.000	0.000
166	A	428	TRP	0	0.014	0.017	21.878	0.003	0.003	0.000	0.000	0.000	0.000
167	A	429	PHE	0	-0.037	-0.019	24.187	0.006	0.006	0.000	0.000	0.000	0.000
168	A	430	LEU	0	0.020	0.022	19.396	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	431	ARG	1	0.849	0.903	23.414	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	432	ALA	0	0.001	0.011	25.075	0.007	0.007	0.000	0.000	0.000	0.000
171	A	433	THR	0	0.006	-0.008	25.383	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	434	ARG	1	0.769	0.854	27.900	-0.055	-0.055	0.000	0.000	0.000	0.000
173	A	435	TYR	0	0.034	0.003	25.302	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	436	SER	0	-0.010	0.002	23.602	0.008	0.008	0.000	0.000	0.000	0.000
175	A	437	TYR	0	-0.069	-0.069	22.727	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	438	MET	0	-0.006	0.001	23.003	0.008	0.008	0.000	0.000	0.000	0.000
177	A	439	GLU	-1	-0.814	-0.866	22.883	0.205	0.205	0.000	0.000	0.000	0.000
178	A	440	VAL	0	0.010	0.006	23.806	0.006	0.006	0.000	0.000	0.000	0.000
179	A	441	ILE	0	-0.005	-0.007	20.306	0.005	0.005	0.000	0.000	0.000	0.000
180	A	442	MET	0	-0.002	-0.001	23.002	-0.011	-0.011	0.000	0.000	0.000	0.000

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