FMO DATABASE

FMODB ID: QYLGY

Calculation Name: 5NGO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NGO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RY59

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1925427.494683
FMO2-HF: Nuclear repulsion	1853819.202695
FMO2-HF: Total energy	-71608.291988
FMO2-MP2: Total energy	-71813.375531

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:273:LEU)

Summations of interaction energy for fragment #1(A:273: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.
-4.537	2.252	11.383	-5.224	-12.944	-0.01

Interaction energy analysis for fragmet #1(A:273:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.020

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	275	LYS	1	0.974	0.958	3.046	-0.924	2.732	0.189	-2.068	-1.776	0.005
4	A	276	ASP	-1	-0.884	-0.943	5.780	-0.093	-0.093	0.000	0.000	0.000	0.000
5	A	277	ALA	0	-0.002	0.001	2.310	-0.457	0.066	1.309	-0.500	-1.332	-0.001
6	A	278	VAL	0	-0.001	0.015	2.672	-0.760	0.261	0.397	-0.244	-1.174	0.000
7	A	279	LYS	1	0.973	0.982	4.253	0.268	0.392	0.000	-0.019	-0.104	0.000
8	A	280	LYS	1	0.931	0.963	6.766	0.008	0.008	0.000	0.000	0.000	0.000
9	A	281	MET	0	0.033	0.017	2.209	1.113	-1.715	5.621	-0.516	-2.277	0.004
10	A	282	PHE	0	0.022	0.011	7.038	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	283	ALA	0	-0.023	0.004	9.266	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	284	VAL	0	-0.021	-0.015	9.783	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	285	GLY	0	0.040	0.021	10.999	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	286	THR	0	-0.049	-0.052	12.310	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	287	ALA	0	0.034	0.021	14.927	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	288	SER	0	-0.020	-0.011	17.166	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	289	LEU	0	-0.061	-0.025	17.503	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	290	GLY	0	-0.011	0.007	20.326	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	291	HIS	0	-0.029	-0.019	19.725	0.009	0.009	0.000	0.000	0.000	0.000
20	A	292	VAL	0	0.016	0.013	15.387	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	293	PRO	0	-0.053	-0.014	16.307	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	294	VAL	0	0.015	-0.007	11.473	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	295	LEU	0	-0.064	-0.042	14.781	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	296	ASP	-1	-0.893	-0.953	13.940	-0.483	-0.483	0.000	0.000	0.000	0.000
25	A	297	VAL	0	-0.030	-0.009	7.160	0.021	0.021	0.000	0.000	0.000	0.000
26	A	298	GLY	0	0.008	0.015	10.306	-0.071	-0.071	0.000	0.000	0.000	0.000
27	A	299	ARG	1	0.927	0.952	5.678	1.766	1.766	0.000	0.000	0.000	0.000
28	A	300	PHE	0	0.000	0.013	9.292	0.132	0.132	0.000	0.000	0.000	0.000
29	A	301	SER	0	-0.001	-0.006	10.705	-0.137	-0.137	0.000	0.000	0.000	0.000
30	A	302	SER	0	-0.012	-0.013	12.820	0.084	0.084	0.000	0.000	0.000	0.000
31	A	303	GLU	-1	-0.799	-0.902	15.295	-0.253	-0.253	0.000	0.000	0.000	0.000
32	A	304	ILE	0	0.012	0.007	17.551	0.015	0.015	0.000	0.000	0.000	0.000
33	A	305	ALA	0	-0.029	-0.026	12.383	0.020	0.020	0.000	0.000	0.000	0.000
34	A	306	GLU	-1	-0.933	-0.960	12.921	-0.461	-0.461	0.000	0.000	0.000	0.000
35	A	307	ALA	0	0.013	0.007	14.016	0.046	0.046	0.000	0.000	0.000	0.000
36	A	308	ARG	1	0.877	0.924	14.405	0.203	0.203	0.000	0.000	0.000	0.000
37	A	309	LEU	0	-0.009	0.005	8.763	0.044	0.044	0.000	0.000	0.000	0.000
38	A	310	ALA	0	-0.003	-0.008	12.447	0.083	0.083	0.000	0.000	0.000	0.000
39	A	311	LEU	0	-0.031	-0.003	15.087	0.047	0.047	0.000	0.000	0.000	0.000
40	A	312	PHE	0	0.015	0.004	10.338	0.037	0.037	0.000	0.000	0.000	0.000
41	A	313	GLN	0	0.002	-0.025	10.059	0.115	0.115	0.000	0.000	0.000	0.000
42	A	314	LYS	1	0.935	0.973	14.007	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	315	GLN	0	0.035	0.020	16.836	0.028	0.028	0.000	0.000	0.000	0.000
44	A	316	VAL	0	-0.006	0.000	12.501	0.023	0.023	0.000	0.000	0.000	0.000
45	A	317	GLU	-1	-0.948	-0.978	15.907	0.122	0.122	0.000	0.000	0.000	0.000
46	A	318	ILE	0	-0.020	-0.008	18.503	0.001	0.001	0.000	0.000	0.000	0.000
47	A	319	THR	0	0.036	0.011	17.962	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	320	LYS	1	0.949	0.980	16.728	-0.299	-0.299	0.000	0.000	0.000	0.000
49	A	321	LYS	1	0.872	0.931	19.256	-0.130	-0.130	0.000	0.000	0.000	0.000
50	A	322	HIS	0	-0.004	0.016	22.695	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	323	ARG	1	0.827	0.910	20.733	-0.123	-0.123	0.000	0.000	0.000	0.000
52	A	324	GLY	0	-0.023	0.004	21.757	0.001	0.001	0.000	0.000	0.000	0.000
53	A	325	ASP	-1	-0.909	-0.973	15.602	0.414	0.414	0.000	0.000	0.000	0.000
54	A	326	ALA	0	-0.029	-0.014	14.354	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	327	ASN	0	0.000	0.023	13.400	0.028	0.028	0.000	0.000	0.000	0.000
56	A	328	VAL	0	-0.009	-0.012	8.260	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	329	ARG	1	0.895	0.932	7.875	-0.240	-0.240	0.000	0.000	0.000	0.000
58	A	330	TYR	0	0.000	-0.003	2.828	-1.756	0.448	3.526	-1.290	-4.440	-0.015
59	A	331	ALA	0	0.006	-0.003	5.953	0.022	0.022	0.000	0.000	0.000	0.000
60	A	332	TRP	0	-0.045	-0.033	6.545	-0.100	-0.100	0.000	0.000	0.000	0.000
61	A	333	LEU	0	0.023	0.013	10.430	0.018	0.018	0.000	0.000	0.000	0.000
62	A	334	PRO	0	0.018	-0.006	13.245	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	335	ALA	0	0.002	0.004	15.433	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	336	LYS	1	1.005	0.998	17.204	0.096	0.096	0.000	0.000	0.000	0.000
65	A	337	ARG	1	0.983	0.979	19.434	0.127	0.127	0.000	0.000	0.000	0.000
66	A	338	GLU	-1	-0.968	-0.987	20.736	-0.115	-0.115	0.000	0.000	0.000	0.000
67	A	339	VAL	0	-0.017	0.008	18.359	0.000	0.000	0.000	0.000	0.000	0.000
68	A	340	LEU	0	-0.041	-0.024	15.223	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	341	SER	0	-0.029	-0.015	17.974	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	342	ALA	0	0.055	0.026	20.581	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	343	VAL	0	-0.055	-0.025	15.160	0.000	0.000	0.000	0.000	0.000	0.000
72	A	344	MET	0	0.027	0.039	12.645	0.011	0.011	0.000	0.000	0.000	0.000
73	A	345	MET	0	0.010	0.017	17.546	0.015	0.015	0.000	0.000	0.000	0.000
74	A	346	GLN	0	-0.011	-0.017	21.004	0.008	0.008	0.000	0.000	0.000	0.000
75	A	347	GLY	0	0.001	0.020	19.057	0.017	0.017	0.000	0.000	0.000	0.000
76	A	348	LEU	0	0.046	0.007	14.985	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	349	GLY	0	0.026	0.013	18.927	0.009	0.009	0.000	0.000	0.000	0.000
78	A	350	VAL	0	-0.006	0.018	21.086	0.002	0.002	0.000	0.000	0.000	0.000
79	A	351	GLY	0	0.000	-0.027	23.596	0.004	0.004	0.000	0.000	0.000	0.000
80	A	352	GLY	0	0.016	0.005	25.253	0.006	0.006	0.000	0.000	0.000	0.000
81	A	353	ALA	0	-0.066	-0.028	23.221	0.002	0.002	0.000	0.000	0.000	0.000
82	A	354	PHE	0	0.004	-0.004	16.743	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	355	ILE	0	-0.077	-0.009	20.524	0.010	0.010	0.000	0.000	0.000	0.000
84	A	356	ARG	1	0.967	0.987	20.750	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	357	LYS	1	0.975	0.989	24.254	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	358	SER	0	-0.063	-0.044	23.724	0.000	0.000	0.000	0.000	0.000	0.000
87	A	359	ILE	0	-0.056	-0.055	25.706	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	360	TYR	0	0.050	0.014	23.004	0.001	0.001	0.000	0.000	0.000	0.000
89	A	361	GLY	0	0.085	0.081	25.586	0.003	0.003	0.000	0.000	0.000	0.000
90	A	362	VAL	0	-0.110	-0.074	25.392	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	363	GLY	0	0.073	0.030	22.172	0.005	0.005	0.000	0.000	0.000	0.000
92	A	364	ILE	0	-0.024	-0.021	16.383	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	365	HIS	0	-0.020	0.015	18.183	0.019	0.019	0.000	0.000	0.000	0.000
94	A	366	LEU	0	-0.021	-0.012	11.936	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	367	THR	0	-0.002	0.019	12.652	0.003	0.003	0.000	0.000	0.000	0.000
96	A	368	ALA	0	0.054	0.037	11.006	0.008	0.008	0.000	0.000	0.000	0.000
97	A	369	ALA	0	0.012	-0.016	6.326	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	370	ASP	-1	-0.859	-0.911	8.147	0.298	0.298	0.000	0.000	0.000	0.000
99	A	371	CYS	0	-0.033	-0.011	10.600	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	372	PRO	0	-0.002	0.008	10.215	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	373	TYR	0	0.016	-0.013	12.935	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	374	PHE	0	-0.043	-0.011	16.170	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	375	SER	0	-0.010	-0.019	15.226	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	376	ALA	0	0.039	0.022	15.874	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	377	ARG	1	0.934	0.949	17.074	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	378	TYR	0	-0.042	-0.017	19.751	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	379	CYS	0	-0.048	0.011	16.433	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	380	ASP	-1	-0.877	-0.935	19.242	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	381	VAL	0	-0.075	-0.026	21.451	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	382	ASP	-1	-0.800	-0.886	22.581	-0.139	-0.139	0.000	0.000	0.000	0.000
111	A	383	GLU	-1	-0.920	-0.980	24.588	-0.103	-0.103	0.000	0.000	0.000	0.000
112	A	384	ASN	0	-0.009	0.009	24.508	0.011	0.011	0.000	0.000	0.000	0.000
113	A	385	GLY	0	-0.034	-0.035	24.602	0.001	0.001	0.000	0.000	0.000	0.000
114	A	386	VAL	0	-0.077	-0.037	18.725	0.003	0.003	0.000	0.000	0.000	0.000
115	A	387	ARG	1	0.893	0.962	18.040	0.064	0.064	0.000	0.000	0.000	0.000
116	A	388	TYR	0	-0.017	-0.050	15.186	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	389	MET	0	0.026	0.032	11.242	0.026	0.026	0.000	0.000	0.000	0.000
118	A	390	VAL	0	-0.031	-0.013	10.038	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	391	LEU	0	-0.017	0.006	3.108	-0.440	0.060	0.191	-0.114	-0.576	0.000
120	A	392	CYS	0	-0.026	-0.017	7.074	-0.218	-0.218	0.000	0.000	0.000	0.000
121	A	393	ARG	1	0.862	0.931	4.675	0.358	0.476	-0.001	-0.001	-0.115	0.000
122	A	394	VAL	0	0.028	0.001	7.764	-0.082	-0.082	0.000	0.000	0.000	0.000
123	A	395	ILE	0	-0.045	-0.005	11.082	0.082	0.082	0.000	0.000	0.000	0.000
124	A	396	MET	0	-0.027	-0.015	12.747	-0.051	-0.051	0.000	0.000	0.000	0.000
125	A	397	GLY	0	0.030	0.028	15.128	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	398	ASN	0	-0.014	-0.012	17.563	0.016	0.016	0.000	0.000	0.000	0.000
127	A	399	MET	0	-0.048	-0.019	15.250	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	400	GLU	-1	-0.748	-0.855	19.651	0.075	0.075	0.000	0.000	0.000	0.000
129	A	401	LEU	0	-0.004	-0.002	21.776	0.002	0.002	0.000	0.000	0.000	0.000
130	A	402	LEU	0	-0.031	-0.013	21.592	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	403	ARG	1	0.964	0.974	24.882	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	404	GLY	0	-0.027	-0.010	27.331	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	405	ASP	-1	-0.861	-0.919	28.740	0.033	0.033	0.000	0.000	0.000	0.000
134	A	406	LYS	1	0.923	0.945	29.077	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	407	ALA	0	-0.062	-0.033	30.261	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	408	GLN	0	-0.019	0.011	26.802	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	409	PHE	0	-0.026	-0.030	26.839	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	410	PHE	0	-0.059	-0.037	25.882	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	411	SER	0	0.017	0.012	24.920	0.002	0.002	0.000	0.000	0.000	0.000
140	A	412	GLY	0	0.025	0.001	26.066	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	413	GLY	0	-0.013	-0.005	27.581	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	414	GLU	-1	-0.950	-0.965	27.236	0.064	0.064	0.000	0.000	0.000	0.000
143	A	415	GLU	-1	-0.915	-0.962	26.967	0.087	0.087	0.000	0.000	0.000	0.000
144	A	416	TYR	0	-0.034	-0.011	23.449	0.016	0.016	0.000	0.000	0.000	0.000
145	A	417	ASP	-1	-0.829	-0.889	19.649	0.125	0.125	0.000	0.000	0.000	0.000
146	A	418	ASN	0	-0.029	-0.030	16.756	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	419	GLY	0	0.043	0.018	19.579	0.010	0.010	0.000	0.000	0.000	0.000
148	A	420	VAL	0	-0.041	-0.038	16.816	0.006	0.006	0.000	0.000	0.000	0.000
149	A	421	ASP	-1	-0.765	-0.884	18.857	0.114	0.114	0.000	0.000	0.000	0.000
150	A	422	ASP	-1	-0.860	-0.915	19.395	0.139	0.139	0.000	0.000	0.000	0.000
151	A	423	ILE	0	-0.009	-0.025	18.512	0.012	0.012	0.000	0.000	0.000	0.000
152	A	424	GLU	-1	-0.981	-0.976	17.969	0.199	0.199	0.000	0.000	0.000	0.000
153	A	425	SER	0	-0.029	-0.020	16.570	0.030	0.030	0.000	0.000	0.000	0.000
154	A	426	PRO	0	-0.049	-0.013	14.055	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	427	LYS	1	0.952	0.969	14.896	-0.115	-0.115	0.000	0.000	0.000	0.000
156	A	428	ASN	0	-0.150	-0.097	15.411	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	429	TYR	0	0.055	0.019	10.731	0.019	0.019	0.000	0.000	0.000	0.000
158	A	430	ILE	0	-0.013	-0.007	16.181	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	431	VAL	0	-0.005	0.003	15.387	0.012	0.012	0.000	0.000	0.000	0.000
160	A	432	TRP	0	0.058	0.038	18.598	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	433	ASN	0	0.055	-0.001	21.404	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	434	ILE	0	-0.004	-0.003	22.836	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	435	ASN	0	0.041	0.021	19.199	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	436	MET	0	-0.065	-0.003	18.167	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	437	ASN	0	-0.015	-0.026	17.197	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	438	THR	0	-0.039	-0.018	17.795	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	439	HIS	0	0.082	0.036	15.445	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	440	ILE	0	0.010	0.005	11.980	0.034	0.034	0.000	0.000	0.000	0.000
169	A	441	PHE	0	0.012	0.004	7.750	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	442	PRO	0	-0.018	-0.012	9.018	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	443	GLU	-1	-0.813	-0.891	4.514	-2.344	-2.181	-0.001	-0.018	-0.144	0.000
172	A	444	PHE	0	-0.009	-0.030	3.063	-0.930	0.378	0.152	-0.454	-1.006	-0.003
173	A	445	VAL	0	-0.007	0.009	7.749	0.223	0.223	0.000	0.000	0.000	0.000
174	A	446	VAL	0	0.005	0.009	8.432	-0.080	-0.080	0.000	0.000	0.000	0.000
175	A	447	ARG	1	0.948	0.977	11.099	0.368	0.368	0.000	0.000	0.000	0.000
176	A	448	PHE	0	-0.001	-0.011	14.278	0.006	0.006	0.000	0.000	0.000	0.000
177	A	449	LYS	1	0.951	0.990	16.360	0.104	0.104	0.000	0.000	0.000	0.000
178	A	450	LEU	0	0.024	0.007	18.087	0.010	0.010	0.000	0.000	0.000	0.000
179	A	451	SER	0	0.037	0.026	21.450	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	452	ASN	0	0.002	0.001	25.061	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:273:LEU)