FMO DATABASE

FMODB ID: 49YVN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1934435.615803
FMO2-HF: Nuclear repulsion	1862826.015365
FMO2-HF: Total energy	-71609.600438
FMO2-MP2: Total energy	-71814.906294

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.
-7.678	0.189	5.239	-3.364	-9.745	-0.014

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 : 0.003 / q_NPA : -0.003

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	0.963	0.956	3.155	-1.207	0.835	0.106	-1.074	-1.075	0.000
4	A	276	ASP	-1	-0.794	-0.888	5.662	0.004	0.004	0.000	0.000	0.000	0.000
5	A	277	ALA	0	-0.008	-0.006	2.971	-0.509	0.129	0.133	-0.164	-0.608	0.000
6	A	278	VAL	0	0.009	0.011	2.460	-0.931	-0.073	1.063	-0.394	-1.527	0.000
7	A	279	LYS	1	0.865	0.924	4.398	0.263	0.377	0.000	-0.021	-0.094	0.000
8	A	280	LYS	1	0.856	0.931	7.323	0.090	0.090	0.000	0.000	0.000	0.000
9	A	281	MET	0	0.007	0.007	2.383	-0.495	-0.274	1.423	-0.212	-1.432	0.001
10	A	282	PHE	0	0.042	0.018	6.826	0.038	0.038	0.000	0.000	0.000	0.000
11	A	283	ALA	0	-0.005	0.018	9.133	0.044	0.044	0.000	0.000	0.000	0.000
12	A	284	VAL	0	-0.009	-0.018	9.686	0.027	0.027	0.000	0.000	0.000	0.000
13	A	285	GLY	0	0.046	0.037	10.784	0.019	0.019	0.000	0.000	0.000	0.000
14	A	286	THR	0	-0.079	-0.072	12.011	0.008	0.008	0.000	0.000	0.000	0.000
15	A	287	ALA	0	0.034	0.025	14.816	0.017	0.017	0.000	0.000	0.000	0.000
16	A	288	SER	0	-0.012	-0.002	17.020	0.010	0.010	0.000	0.000	0.000	0.000
17	A	289	LEU	0	-0.064	-0.025	17.793	0.008	0.008	0.000	0.000	0.000	0.000
18	A	290	GLY	0	-0.024	-0.005	20.476	0.007	0.007	0.000	0.000	0.000	0.000
19	A	291	HIS	0	-0.012	-0.015	19.810	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	292	VAL	0	0.021	0.010	15.558	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	293	PRO	0	-0.044	-0.008	16.259	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	294	VAL	0	0.016	-0.003	11.640	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	295	LEU	0	-0.065	-0.037	14.899	0.024	0.024	0.000	0.000	0.000	0.000
24	A	296	ASP	-1	-0.811	-0.893	13.682	-0.370	-0.370	0.000	0.000	0.000	0.000
25	A	297	VAL	0	-0.020	-0.010	7.231	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	298	GLY	0	0.048	0.036	9.979	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	299	ARG	1	0.871	0.908	6.211	0.680	0.680	0.000	0.000	0.000	0.000
28	A	300	PHE	0	-0.020	0.001	9.224	0.155	0.155	0.000	0.000	0.000	0.000
29	A	301	SER	0	-0.014	-0.037	10.898	-0.087	-0.087	0.000	0.000	0.000	0.000
30	A	302	SER	0	-0.029	-0.014	13.065	0.023	0.023	0.000	0.000	0.000	0.000
31	A	303	GLU	-1	-0.865	-0.925	15.780	-0.119	-0.119	0.000	0.000	0.000	0.000
32	A	304	ILE	0	0.008	0.006	17.799	0.001	0.001	0.000	0.000	0.000	0.000
33	A	305	ALA	0	0.004	-0.002	12.815	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	306	GLU	-1	-0.794	-0.887	12.438	-0.277	-0.277	0.000	0.000	0.000	0.000
35	A	307	ALA	0	0.003	0.006	13.938	0.018	0.018	0.000	0.000	0.000	0.000
36	A	308	ARG	1	0.838	0.907	14.975	0.299	0.299	0.000	0.000	0.000	0.000
37	A	309	LEU	0	-0.010	0.009	8.774	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	310	ALA	0	-0.004	-0.007	12.400	0.027	0.027	0.000	0.000	0.000	0.000
39	A	311	LEU	0	-0.021	-0.002	14.929	0.021	0.021	0.000	0.000	0.000	0.000
40	A	312	PHE	0	0.019	0.007	10.171	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	313	GLN	0	0.020	-0.008	9.354	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	314	LYS	1	0.890	0.937	13.725	0.048	0.048	0.000	0.000	0.000	0.000
43	A	315	GLN	0	0.044	0.030	16.703	0.033	0.033	0.000	0.000	0.000	0.000
44	A	316	VAL	0	-0.013	-0.005	11.966	0.007	0.007	0.000	0.000	0.000	0.000
45	A	317	GLU	-1	-0.842	-0.903	15.363	0.043	0.043	0.000	0.000	0.000	0.000
46	A	318	ILE	0	-0.029	-0.005	18.111	0.014	0.014	0.000	0.000	0.000	0.000
47	A	319	THR	0	0.030	0.001	17.568	0.003	0.003	0.000	0.000	0.000	0.000
48	A	320	LYS	1	0.831	0.912	15.655	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	321	LYS	1	0.818	0.888	18.999	0.005	0.005	0.000	0.000	0.000	0.000
50	A	322	HIS	0	-0.013	0.013	22.308	0.014	0.014	0.000	0.000	0.000	0.000
51	A	323	ARG	1	0.790	0.866	20.442	0.097	0.097	0.000	0.000	0.000	0.000
52	A	324	GLY	0	0.006	0.024	21.705	0.004	0.004	0.000	0.000	0.000	0.000
53	A	325	ASP	-1	-0.843	-0.948	15.163	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	326	ALA	0	0.001	0.005	14.310	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	327	ASN	0	-0.032	-0.019	13.486	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	328	VAL	0	-0.014	-0.008	8.614	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	329	ARG	1	0.877	0.934	7.601	0.281	0.281	0.000	0.000	0.000	0.000
58	A	330	TYR	0	-0.039	-0.048	2.714	-3.244	-0.963	1.839	-0.910	-3.210	-0.012
59	A	331	ALA	0	0.002	0.001	5.890	0.192	0.192	0.000	0.000	0.000	0.000
60	A	332	TRP	0	-0.044	-0.037	6.541	-0.144	-0.144	0.000	0.000	0.000	0.000
61	A	333	LEU	0	0.041	0.019	10.141	0.071	0.071	0.000	0.000	0.000	0.000
62	A	334	PRO	0	0.005	-0.020	13.047	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	335	ALA	0	0.004	0.003	15.467	0.003	0.003	0.000	0.000	0.000	0.000
64	A	336	LYS	1	0.830	0.909	17.225	0.200	0.200	0.000	0.000	0.000	0.000
65	A	337	ARG	1	0.840	0.882	19.573	0.154	0.154	0.000	0.000	0.000	0.000
66	A	338	GLU	-1	-0.824	-0.907	21.056	-0.186	-0.186	0.000	0.000	0.000	0.000
67	A	339	VAL	0	-0.016	-0.003	18.326	0.001	0.001	0.000	0.000	0.000	0.000
68	A	340	LEU	0	-0.017	-0.017	15.004	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	341	SER	0	-0.023	0.002	17.774	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	342	ALA	0	0.061	0.027	20.531	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	343	VAL	0	-0.015	0.001	15.508	0.002	0.002	0.000	0.000	0.000	0.000
72	A	344	MET	0	0.009	0.029	12.583	0.016	0.016	0.000	0.000	0.000	0.000
73	A	345	MET	0	0.017	0.015	17.549	0.015	0.015	0.000	0.000	0.000	0.000
74	A	346	GLN	0	-0.019	-0.023	21.272	0.010	0.010	0.000	0.000	0.000	0.000
75	A	347	GLY	0	0.010	0.016	18.604	0.010	0.010	0.000	0.000	0.000	0.000
76	A	348	LEU	0	-0.005	-0.018	14.880	0.001	0.001	0.000	0.000	0.000	0.000
77	A	349	GLY	0	0.034	0.016	18.826	0.011	0.011	0.000	0.000	0.000	0.000
78	A	350	VAL	0	-0.052	-0.022	20.845	0.016	0.016	0.000	0.000	0.000	0.000
79	A	351	GLY	0	0.025	0.007	23.659	0.013	0.013	0.000	0.000	0.000	0.000
80	A	352	GLY	0	0.015	-0.002	24.999	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	353	ALA	0	-0.036	-0.012	22.847	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	354	PHE	0	0.012	0.007	16.737	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	355	ILE	0	-0.054	-0.012	20.013	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	356	ARG	1	0.925	0.967	20.115	0.223	0.223	0.000	0.000	0.000	0.000
85	A	357	LYS	1	0.912	0.956	24.281	0.107	0.107	0.000	0.000	0.000	0.000
86	A	358	SER	0	-0.028	-0.030	23.571	0.005	0.005	0.000	0.000	0.000	0.000
87	A	359	ILE	0	-0.031	-0.042	25.561	0.009	0.009	0.000	0.000	0.000	0.000
88	A	360	TYR	0	0.037	0.011	22.597	0.005	0.005	0.000	0.000	0.000	0.000
89	A	361	GLY	0	0.094	0.076	25.105	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	362	VAL	0	-0.095	-0.069	25.525	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	363	GLY	0	0.059	0.026	22.013	0.004	0.004	0.000	0.000	0.000	0.000
92	A	364	ILE	0	-0.002	0.010	16.218	0.001	0.001	0.000	0.000	0.000	0.000
93	A	365	HIS	0	-0.022	0.005	17.953	0.009	0.009	0.000	0.000	0.000	0.000
94	A	366	LEU	0	-0.016	-0.008	11.447	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	367	THR	0	-0.008	0.017	13.059	0.031	0.031	0.000	0.000	0.000	0.000
96	A	368	ALA	0	0.044	0.034	10.795	-0.080	-0.080	0.000	0.000	0.000	0.000
97	A	369	ALA	0	0.003	-0.017	5.948	0.011	0.011	0.000	0.000	0.000	0.000
98	A	370	ASP	-1	-0.820	-0.894	7.927	-0.294	-0.294	0.000	0.000	0.000	0.000
99	A	371	CYS	0	-0.019	-0.017	10.417	0.059	0.059	0.000	0.000	0.000	0.000
100	A	372	PRO	0	-0.005	0.004	10.061	0.019	0.019	0.000	0.000	0.000	0.000
101	A	373	TYR	0	0.035	0.006	13.048	0.020	0.020	0.000	0.000	0.000	0.000
102	A	374	PHE	0	-0.045	-0.010	16.261	0.018	0.018	0.000	0.000	0.000	0.000
103	A	375	SER	0	-0.034	-0.032	15.179	0.005	0.005	0.000	0.000	0.000	0.000
104	A	376	ALA	0	0.043	0.020	15.432	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	377	ARG	1	0.884	0.912	16.945	0.147	0.147	0.000	0.000	0.000	0.000
106	A	378	TYR	0	-0.030	-0.014	19.410	0.014	0.014	0.000	0.000	0.000	0.000
107	A	379	CYS	0	-0.070	0.007	16.242	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	380	ASP	-1	-0.807	-0.899	18.808	-0.158	-0.158	0.000	0.000	0.000	0.000
109	A	381	VAL	0	-0.077	-0.034	21.018	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	382	ASP	-1	-0.753	-0.855	22.766	-0.177	-0.177	0.000	0.000	0.000	0.000
111	A	383	GLU	-1	-0.768	-0.862	24.599	-0.141	-0.141	0.000	0.000	0.000	0.000
112	A	384	ASN	0	-0.053	-0.014	24.488	0.019	0.019	0.000	0.000	0.000	0.000
113	A	385	GLY	0	-0.008	-0.008	25.246	0.004	0.004	0.000	0.000	0.000	0.000
114	A	386	VAL	0	-0.094	-0.051	19.137	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	387	ARG	1	0.888	0.952	18.533	0.189	0.189	0.000	0.000	0.000	0.000
116	A	388	TYR	0	-0.019	-0.047	15.555	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	389	MET	0	0.017	0.028	11.166	0.020	0.020	0.000	0.000	0.000	0.000
118	A	390	VAL	0	-0.020	-0.010	10.272	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	391	LEU	0	-0.044	0.002	2.609	-0.458	-0.033	0.313	-0.135	-0.603	0.000
120	A	392	CYS	0	-0.014	-0.010	7.145	-0.071	-0.071	0.000	0.000	0.000	0.000
121	A	393	ARG	1	0.846	0.905	5.440	1.160	1.160	0.000	0.000	0.000	0.000
122	A	394	VAL	0	0.015	-0.010	7.714	0.162	0.162	0.000	0.000	0.000	0.000
123	A	395	ILE	0	-0.031	-0.005	10.861	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	396	MET	0	-0.021	-0.010	12.279	0.021	0.021	0.000	0.000	0.000	0.000
125	A	397	GLY	0	0.026	0.024	14.799	0.028	0.028	0.000	0.000	0.000	0.000
126	A	398	ASN	0	-0.019	-0.008	17.377	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	399	MET	0	-0.018	0.006	14.897	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	400	GLU	-1	-0.731	-0.850	19.348	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	401	LEU	0	-0.009	-0.004	21.473	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	402	LEU	0	-0.046	-0.007	21.353	0.010	0.010	0.000	0.000	0.000	0.000
131	A	403	ARG	1	0.959	0.965	24.763	0.080	0.080	0.000	0.000	0.000	0.000
132	A	404	GLY	0	-0.009	0.011	27.381	0.005	0.005	0.000	0.000	0.000	0.000
133	A	405	ASP	-1	-0.805	-0.899	28.772	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	406	LYS	1	0.908	0.952	28.959	0.097	0.097	0.000	0.000	0.000	0.000
135	A	407	ALA	0	-0.088	-0.058	30.456	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	408	GLN	0	-0.010	0.004	26.518	0.001	0.001	0.000	0.000	0.000	0.000
137	A	409	PHE	0	-0.043	-0.035	26.475	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	410	PHE	0	-0.047	-0.025	25.644	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	411	SER	0	0.010	0.005	24.341	0.001	0.001	0.000	0.000	0.000	0.000
140	A	412	GLY	0	0.024	0.000	25.734	0.008	0.008	0.000	0.000	0.000	0.000
141	A	413	GLY	0	-0.001	0.001	27.407	0.009	0.009	0.000	0.000	0.000	0.000
142	A	414	GLU	-1	-0.944	-0.959	27.047	-0.066	-0.066	0.000	0.000	0.000	0.000
143	A	415	GLU	-1	-0.847	-0.916	26.690	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	416	TYR	0	-0.078	-0.049	22.781	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	417	ASP	-1	-0.829	-0.868	19.422	-0.126	-0.126	0.000	0.000	0.000	0.000
146	A	418	ASN	0	-0.016	-0.021	16.909	0.003	0.003	0.000	0.000	0.000	0.000
147	A	419	GLY	0	0.053	0.035	19.343	0.011	0.011	0.000	0.000	0.000	0.000
148	A	420	VAL	0	-0.059	-0.037	16.192	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	421	ASP	-1	-0.746	-0.874	18.248	-0.180	-0.180	0.000	0.000	0.000	0.000
150	A	422	ASP	-1	-0.817	-0.893	18.675	-0.112	-0.112	0.000	0.000	0.000	0.000
151	A	423	ILE	0	0.035	-0.002	18.012	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	424	GLU	-1	-0.970	-0.965	18.088	-0.068	-0.068	0.000	0.000	0.000	0.000
153	A	425	SER	0	-0.044	-0.034	16.140	0.001	0.001	0.000	0.000	0.000	0.000
154	A	426	PRO	0	-0.027	0.000	13.497	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	427	LYS	1	0.807	0.882	14.462	0.146	0.146	0.000	0.000	0.000	0.000
156	A	428	ASN	0	-0.131	-0.084	15.220	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	429	TYR	0	0.043	0.012	10.424	0.026	0.026	0.000	0.000	0.000	0.000
158	A	430	ILE	0	-0.029	-0.017	15.898	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	431	VAL	0	0.000	0.007	15.223	0.006	0.006	0.000	0.000	0.000	0.000
160	A	432	TRP	0	0.050	0.037	18.541	0.001	0.001	0.000	0.000	0.000	0.000
161	A	433	ASN	0	0.056	-0.004	21.358	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	434	ILE	0	-0.007	-0.005	23.011	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	435	ASN	0	0.037	0.018	19.225	0.016	0.016	0.000	0.000	0.000	0.000
164	A	436	MET	0	-0.051	-0.004	18.245	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	437	ASN	0	0.009	-0.006	17.529	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	438	THR	0	-0.031	-0.022	17.958	0.002	0.002	0.000	0.000	0.000	0.000
167	A	439	HIS	0	0.076	0.041	15.419	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	440	ILE	0	0.002	0.004	12.328	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	441	PHE	0	0.002	-0.002	8.341	0.083	0.083	0.000	0.000	0.000	0.000
170	A	442	PRO	0	0.002	0.008	9.107	-0.182	-0.182	0.000	0.000	0.000	0.000
171	A	443	GLU	-1	-0.784	-0.847	5.338	-2.527	-2.527	0.000	0.000	0.000	0.000
172	A	444	PHE	0	0.002	-0.025	2.817	-0.799	0.489	0.362	-0.454	-1.196	-0.003
173	A	445	VAL	0	-0.019	-0.006	7.793	0.108	0.108	0.000	0.000	0.000	0.000
174	A	446	VAL	0	-0.006	0.012	8.843	0.016	0.016	0.000	0.000	0.000	0.000
175	A	447	ARG	1	0.857	0.915	11.484	0.346	0.346	0.000	0.000	0.000	0.000
176	A	448	PHE	0	0.004	-0.011	14.608	0.006	0.006	0.000	0.000	0.000	0.000
177	A	449	LYS	1	0.904	0.956	16.615	0.160	0.160	0.000	0.000	0.000	0.000
178	A	450	LEU	0	0.019	0.001	18.387	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	451	SER	0	0.051	0.034	21.458	0.004	0.004	0.000	0.000	0.000	0.000
180	A	452	ASN	0	0.027	0.028	24.991	-0.009	-0.009	0.000	0.000	0.000	0.000

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