FMO DATABASE

FMODB ID: M344Z

Calculation Name: 3IF8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IF8

Chain ID: B

ChEMBL ID:

UniProt ID: Q9H900

Base Structure: X-ray

Registration Date: 2023-06-19

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2664846.928019
FMO2-HF: Nuclear repulsion	2567806.238932
FMO2-HF: Total energy	-97040.689087
FMO2-MP2: Total energy	-97323.029887

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(B:339:LEU)

Summations of interaction energy for fragment #1(B:339: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.
-3.559	-1.543	1.727	-1.521	-2.221	-0.01

Interaction energy analysis for fragmet #1(B:339:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.026

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	B	341	LYS	1	0.984	0.992	2.443	-2.329	-0.500	1.728	-1.505	-2.051	-0.010
4	B	342	VAL	0	0.031	0.018	4.072	0.364	0.551	-0.001	-0.016	-0.170	0.000
5	B	343	ARG	1	0.775	0.865	6.249	0.230	0.230	0.000	0.000	0.000	0.000
6	B	344	SER	0	0.010	-0.011	9.403	0.051	0.051	0.000	0.000	0.000	0.000
7	B	345	ASP	-1	-0.902	-0.930	11.203	-0.262	-0.262	0.000	0.000	0.000	0.000
8	B	346	LEU	0	-0.040	-0.030	13.460	0.045	0.045	0.000	0.000	0.000	0.000
9	B	347	ASP	-1	-0.737	-0.869	16.482	-0.141	-0.141	0.000	0.000	0.000	0.000
10	B	348	PHE	0	0.049	0.008	20.242	0.004	0.004	0.000	0.000	0.000	0.000
11	B	349	ALA	0	0.037	0.015	22.781	0.008	0.008	0.000	0.000	0.000	0.000
12	B	350	GLU	-1	-0.730	-0.857	17.712	-0.182	-0.182	0.000	0.000	0.000	0.000
13	B	351	GLN	0	-0.077	-0.047	17.833	0.010	0.010	0.000	0.000	0.000	0.000
14	B	352	LEU	0	-0.019	-0.007	19.392	0.009	0.009	0.000	0.000	0.000	0.000
15	B	353	TRP	0	0.053	0.042	17.974	0.011	0.011	0.000	0.000	0.000	0.000
16	B	354	CYS	0	-0.049	-0.021	16.274	0.006	0.006	0.000	0.000	0.000	0.000
17	B	355	LYS	1	0.951	0.978	18.633	0.141	0.141	0.000	0.000	0.000	0.000
18	B	356	MET	0	-0.016	0.003	21.124	0.012	0.012	0.000	0.000	0.000	0.000
19	B	357	SER	0	-0.051	-0.020	19.689	0.012	0.012	0.000	0.000	0.000	0.000
20	B	358	SER	0	-0.015	-0.013	19.387	0.008	0.008	0.000	0.000	0.000	0.000
21	B	359	SER	0	-0.090	-0.042	21.398	0.005	0.005	0.000	0.000	0.000	0.000
22	B	360	VAL	0	-0.031	-0.002	24.967	0.004	0.004	0.000	0.000	0.000	0.000
23	B	361	ILE	0	0.023	0.012	27.543	0.006	0.006	0.000	0.000	0.000	0.000
24	B	362	SER	0	-0.036	-0.024	30.076	0.004	0.004	0.000	0.000	0.000	0.000
25	B	363	TYR	0	0.011	-0.022	32.510	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	364	GLN	0	0.052	0.006	34.624	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	365	ASP	-1	-0.844	-0.903	30.618	-0.024	-0.024	0.000	0.000	0.000	0.000
28	B	366	LEU	0	-0.001	0.006	29.127	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	367	VAL	0	0.017	0.020	32.121	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	368	LYS	1	0.962	0.988	34.134	0.020	0.020	0.000	0.000	0.000	0.000
31	B	369	CYS	0	-0.009	-0.008	29.384	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	370	PHE	0	0.015	-0.011	28.533	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	371	THR	0	-0.030	-0.033	32.628	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	372	LEU	0	-0.019	-0.007	32.291	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	373	ILE	0	0.000	-0.001	28.398	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	374	ILE	0	0.029	0.011	32.204	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	375	GLN	0	0.018	0.008	35.274	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	376	SER	0	-0.036	-0.012	32.208	0.000	0.000	0.000	0.000	0.000	0.000
39	B	377	LEU	0	-0.038	-0.020	31.709	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	378	GLN	0	0.004	-0.012	35.291	0.000	0.000	0.000	0.000	0.000	0.000
41	B	379	ARG	1	0.796	0.918	36.406	0.054	0.054	0.000	0.000	0.000	0.000
42	B	380	GLY	0	0.020	0.012	36.834	0.000	0.000	0.000	0.000	0.000	0.000
43	B	381	ASP	-1	-0.861	-0.925	34.931	-0.064	-0.064	0.000	0.000	0.000	0.000
44	B	382	ILE	0	-0.085	-0.039	29.830	-0.007	-0.007	0.000	0.000	0.000	0.000
45	B	383	GLN	0	0.012	0.004	30.561	0.003	0.003	0.000	0.000	0.000	0.000
46	B	384	PRO	0	-0.034	-0.004	26.961	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	385	TRP	0	0.013	0.011	18.710	0.012	0.012	0.000	0.000	0.000	0.000
48	B	386	LEU	0	0.002	-0.010	23.862	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	387	HIS	1	0.758	0.890	17.873	0.213	0.213	0.000	0.000	0.000	0.000
50	B	388	SER	0	0.008	-0.004	22.728	0.010	0.010	0.000	0.000	0.000	0.000
51	B	389	GLY	0	-0.011	-0.002	24.320	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	390	SER	0	0.018	0.004	24.760	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	391	ASN	0	-0.022	-0.013	26.717	0.000	0.000	0.000	0.000	0.000	0.000
54	B	392	SER	0	0.035	0.038	27.059	0.006	0.006	0.000	0.000	0.000	0.000
55	B	393	LEU	0	0.043	-0.002	29.225	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	394	LEU	0	0.012	0.003	26.804	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	395	SER	0	-0.002	-0.018	27.743	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	396	LYS	1	0.937	0.985	29.555	0.031	0.031	0.000	0.000	0.000	0.000
59	B	397	LEU	0	-0.030	-0.029	33.161	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	398	ILE	0	0.037	0.026	28.179	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	399	HIS	0	-0.018	-0.013	29.219	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	400	GLN	0	-0.011	-0.020	33.692	0.001	0.001	0.000	0.000	0.000	0.000
63	B	401	SER	0	-0.012	0.001	34.531	0.003	0.003	0.000	0.000	0.000	0.000
64	B	402	TYR	0	-0.018	0.001	31.462	0.000	0.000	0.000	0.000	0.000	0.000
65	B	403	HIS	0	-0.034	-0.019	33.907	0.004	0.004	0.000	0.000	0.000	0.000
66	B	404	GLY	0	-0.015	-0.004	38.070	0.003	0.003	0.000	0.000	0.000	0.000
67	B	405	THR	0	-0.007	-0.010	40.606	0.000	0.000	0.000	0.000	0.000	0.000
68	B	406	MET	0	-0.041	-0.011	35.825	0.001	0.001	0.000	0.000	0.000	0.000
69	B	407	ASP	-1	-0.859	-0.917	39.459	-0.031	-0.031	0.000	0.000	0.000	0.000
70	B	408	THR	0	-0.066	-0.039	40.481	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	409	VAL	0	-0.026	-0.012	36.594	0.002	0.002	0.000	0.000	0.000	0.000
72	B	410	SER	0	0.021	0.014	39.879	0.003	0.003	0.000	0.000	0.000	0.000
73	B	411	LEU	0	-0.004	0.003	35.168	0.001	0.001	0.000	0.000	0.000	0.000
74	B	412	SER	0	0.015	0.011	38.599	0.002	0.002	0.000	0.000	0.000	0.000
75	B	413	GLY	0	0.057	0.017	39.380	0.000	0.000	0.000	0.000	0.000	0.000
76	B	414	THR	0	0.038	0.012	35.923	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	415	ILE	0	0.033	0.028	34.874	0.000	0.000	0.000	0.000	0.000	0.000
78	B	416	PRO	0	0.032	0.018	33.370	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	417	VAL	0	0.021	0.004	30.917	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	418	GLN	0	-0.017	0.002	30.022	0.002	0.002	0.000	0.000	0.000	0.000
81	B	419	MET	0	-0.009	-0.005	29.719	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	420	LEU	0	0.014	0.011	24.640	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	421	LEU	0	0.004	-0.011	25.367	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	422	GLU	-1	-0.853	-0.916	25.351	-0.029	-0.029	0.000	0.000	0.000	0.000
85	B	423	ILE	0	-0.003	0.000	22.723	-0.004	-0.004	0.000	0.000	0.000	0.000
86	B	424	GLY	0	0.031	-0.006	21.127	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	425	LEU	0	-0.022	-0.006	20.437	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	426	ASP	-1	-0.904	-0.947	21.036	-0.061	-0.061	0.000	0.000	0.000	0.000
89	B	427	LYS	1	0.883	0.944	13.529	0.158	0.158	0.000	0.000	0.000	0.000
90	B	428	LEU	0	0.003	-0.005	15.797	-0.020	-0.020	0.000	0.000	0.000	0.000
91	B	429	LYS	1	0.924	0.978	16.537	0.023	0.023	0.000	0.000	0.000	0.000
92	B	430	LYS	1	0.918	0.957	16.640	0.120	0.120	0.000	0.000	0.000	0.000
93	B	431	ASP	-1	-0.828	-0.905	12.536	-0.223	-0.223	0.000	0.000	0.000	0.000
94	B	432	TYR	0	0.007	-0.007	12.550	-0.037	-0.037	0.000	0.000	0.000	0.000
95	B	433	ILE	0	0.006	0.007	14.539	0.018	0.018	0.000	0.000	0.000	0.000
96	B	434	SER	0	-0.090	-0.043	11.583	-0.033	-0.033	0.000	0.000	0.000	0.000
97	B	435	PHE	0	0.023	0.015	8.293	-0.047	-0.047	0.000	0.000	0.000	0.000
98	B	436	PHE	0	0.022	-0.011	11.315	0.041	0.041	0.000	0.000	0.000	0.000
99	B	437	ILE	0	-0.016	-0.010	14.476	0.020	0.020	0.000	0.000	0.000	0.000
100	B	438	GLY	0	-0.015	0.009	11.673	0.008	0.008	0.000	0.000	0.000	0.000
101	B	439	GLN	0	-0.032	-0.015	7.146	-0.288	-0.288	0.000	0.000	0.000	0.000
102	B	440	GLU	-1	-0.943	-0.960	11.093	0.046	0.046	0.000	0.000	0.000	0.000
103	B	441	LEU	0	-0.050	-0.030	11.946	0.049	0.049	0.000	0.000	0.000	0.000
104	B	442	ALA	0	-0.016	-0.024	15.745	0.004	0.004	0.000	0.000	0.000	0.000
105	B	443	SER	0	-0.002	0.012	18.295	-0.034	-0.034	0.000	0.000	0.000	0.000
106	B	444	LEU	0	0.108	0.013	20.655	0.011	0.011	0.000	0.000	0.000	0.000
107	B	445	ASN	0	0.016	0.019	22.044	0.007	0.007	0.000	0.000	0.000	0.000
108	B	446	HIS	0	-0.025	-0.014	22.319	0.009	0.009	0.000	0.000	0.000	0.000
109	B	447	LEU	0	0.011	0.001	18.354	0.011	0.011	0.000	0.000	0.000	0.000
110	B	448	GLU	-1	-0.867	-0.922	22.946	-0.014	-0.014	0.000	0.000	0.000	0.000
111	B	449	TYR	0	-0.016	-0.004	25.945	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	450	PHE	0	-0.031	-0.013	22.587	0.001	0.001	0.000	0.000	0.000	0.000
113	B	451	ILE	0	0.003	0.009	20.430	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	452	ALA	0	-0.041	-0.019	24.237	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	453	PRO	0	0.021	0.006	28.022	0.002	0.002	0.000	0.000	0.000	0.000
116	B	454	SER	0	-0.029	-0.015	29.563	0.001	0.001	0.000	0.000	0.000	0.000
117	B	455	VAL	0	-0.018	0.003	29.991	0.001	0.001	0.000	0.000	0.000	0.000
118	B	456	ASP	-1	-0.794	-0.901	32.039	0.019	0.019	0.000	0.000	0.000	0.000
119	B	457	ILE	0	0.041	0.002	29.137	0.003	0.003	0.000	0.000	0.000	0.000
120	B	458	GLN	0	0.007	-0.004	29.222	0.005	0.005	0.000	0.000	0.000	0.000
121	B	459	GLU	-1	-0.800	-0.858	29.659	0.056	0.056	0.000	0.000	0.000	0.000
122	B	460	GLN	0	-0.037	-0.029	26.589	0.002	0.002	0.000	0.000	0.000	0.000
123	B	461	VAL	0	-0.007	0.000	25.039	0.004	0.004	0.000	0.000	0.000	0.000
124	B	462	TYR	0	0.046	0.039	24.650	0.013	0.013	0.000	0.000	0.000	0.000
125	B	463	ARG	1	0.776	0.842	25.215	-0.026	-0.026	0.000	0.000	0.000	0.000
126	B	464	VAL	0	0.018	0.012	19.517	0.011	0.011	0.000	0.000	0.000	0.000
127	B	465	GLN	0	-0.002	-0.008	20.490	0.009	0.009	0.000	0.000	0.000	0.000
128	B	466	LYS	1	0.864	0.937	21.607	-0.065	-0.065	0.000	0.000	0.000	0.000
129	B	467	LEU	0	-0.030	-0.009	18.223	0.023	0.023	0.000	0.000	0.000	0.000
130	B	468	HIS	0	0.014	0.009	14.431	0.018	0.018	0.000	0.000	0.000	0.000
131	B	469	HIS	0	0.014	0.012	17.052	0.042	0.042	0.000	0.000	0.000	0.000
132	B	470	ILE	0	0.014	0.005	16.915	0.034	0.034	0.000	0.000	0.000	0.000
133	B	471	LEU	0	-0.024	-0.008	10.612	0.058	0.058	0.000	0.000	0.000	0.000
134	B	472	GLU	-1	-0.876	-0.945	13.717	0.407	0.407	0.000	0.000	0.000	0.000
135	B	473	ILE	0	-0.011	0.020	15.766	0.060	0.060	0.000	0.000	0.000	0.000
136	B	474	LEU	0	-0.017	-0.022	12.824	0.058	0.058	0.000	0.000	0.000	0.000
137	B	475	VAL	0	-0.018	-0.020	9.898	0.139	0.139	0.000	0.000	0.000	0.000
138	B	476	SER	0	-0.026	-0.028	12.247	0.072	0.072	0.000	0.000	0.000	0.000
139	B	477	CYS	0	-0.023	-0.009	15.184	-0.036	-0.036	0.000	0.000	0.000	0.000
140	B	478	MET	0	-0.017	0.007	8.792	0.210	0.210	0.000	0.000	0.000	0.000
141	B	479	PRO	0	-0.089	-0.043	12.018	0.086	0.086	0.000	0.000	0.000	0.000
142	B	480	PHE	0	-0.012	-0.009	12.990	-0.066	-0.066	0.000	0.000	0.000	0.000
143	B	481	ILE	0	-0.018	0.000	14.027	-0.083	-0.083	0.000	0.000	0.000	0.000
144	B	482	LYS	1	0.968	0.986	7.932	-1.805	-1.805	0.000	0.000	0.000	0.000
145	B	483	SER	0	-0.025	-0.029	10.515	-0.036	-0.036	0.000	0.000	0.000	0.000
146	B	484	GLN	0	0.017	0.025	11.386	-0.187	-0.187	0.000	0.000	0.000	0.000
147	B	485	HIS	0	0.019	0.007	11.756	0.043	0.043	0.000	0.000	0.000	0.000
148	B	486	GLU	-1	-0.814	-0.917	13.950	0.261	0.261	0.000	0.000	0.000	0.000
149	B	487	LEU	0	-0.033	0.016	16.755	-0.022	-0.022	0.000	0.000	0.000	0.000
150	B	488	LEU	0	0.032	0.012	10.752	-0.008	-0.008	0.000	0.000	0.000	0.000
151	B	489	PHE	0	0.005	0.026	15.292	-0.037	-0.037	0.000	0.000	0.000	0.000
152	B	490	SER	0	-0.034	-0.060	17.275	-0.037	-0.037	0.000	0.000	0.000	0.000
153	B	491	LEU	0	-0.007	0.009	16.937	-0.030	-0.030	0.000	0.000	0.000	0.000
154	B	492	THR	0	0.064	0.008	16.523	-0.010	-0.010	0.000	0.000	0.000	0.000
155	B	493	GLN	0	-0.060	-0.026	18.797	-0.046	-0.046	0.000	0.000	0.000	0.000
156	B	494	ILE	0	-0.079	-0.043	22.157	-0.023	-0.023	0.000	0.000	0.000	0.000
157	B	495	CYS	0	-0.027	-0.003	20.572	-0.009	-0.009	0.000	0.000	0.000	0.000
158	B	496	ILE	0	0.014	0.013	20.038	-0.021	-0.021	0.000	0.000	0.000	0.000
159	B	497	LYS	1	0.892	0.935	23.491	-0.116	-0.116	0.000	0.000	0.000	0.000
160	B	498	TYR	0	0.016	-0.001	25.894	-0.009	-0.009	0.000	0.000	0.000	0.000
161	B	499	TYR	0	0.084	0.032	22.845	-0.014	-0.014	0.000	0.000	0.000	0.000
162	B	500	LYS	1	0.874	0.954	26.581	-0.081	-0.081	0.000	0.000	0.000	0.000
163	B	501	GLN	0	-0.060	-0.023	28.689	-0.016	-0.016	0.000	0.000	0.000	0.000
164	B	502	ASN	0	-0.026	0.002	29.661	-0.006	-0.006	0.000	0.000	0.000	0.000
165	B	503	PRO	0	0.008	0.007	29.416	0.002	0.002	0.000	0.000	0.000	0.000
166	B	504	LEU	0	-0.046	-0.055	23.764	0.007	0.007	0.000	0.000	0.000	0.000
167	B	505	ASP	-1	-0.934	-0.961	27.328	0.108	0.108	0.000	0.000	0.000	0.000
168	B	506	GLU	-1	-0.907	-0.943	29.892	0.100	0.100	0.000	0.000	0.000	0.000
169	B	507	GLN	0	-0.043	-0.013	29.001	0.019	0.019	0.000	0.000	0.000	0.000
170	B	508	HIS	0	0.016	0.003	27.060	-0.019	-0.019	0.000	0.000	0.000	0.000
171	B	509	ILE	0	-0.026	-0.007	27.230	0.016	0.016	0.000	0.000	0.000	0.000
172	B	510	PHE	0	0.005	0.011	23.743	-0.008	-0.008	0.000	0.000	0.000	0.000
173	B	511	GLN	0	-0.022	-0.025	25.618	0.012	0.012	0.000	0.000	0.000	0.000
174	B	512	LEU	0	0.021	0.007	19.405	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	513	PRO	0	-0.041	-0.018	23.817	0.007	0.007	0.000	0.000	0.000	0.000
176	B	514	VAL	0	0.067	0.038	21.326	0.012	0.012	0.000	0.000	0.000	0.000
177	B	515	ARG	1	0.955	0.973	23.248	-0.166	-0.166	0.000	0.000	0.000	0.000
178	B	516	PRO	0	0.076	0.018	23.601	0.019	0.019	0.000	0.000	0.000	0.000
179	B	517	THR	0	0.013	-0.002	23.831	0.012	0.012	0.000	0.000	0.000	0.000
180	B	518	ALA	0	-0.011	0.000	19.503	0.008	0.008	0.000	0.000	0.000	0.000
181	B	519	VAL	0	0.044	0.021	19.322	0.039	0.039	0.000	0.000	0.000	0.000
182	B	520	LYS	1	0.921	0.979	21.457	-0.185	-0.185	0.000	0.000	0.000	0.000
183	B	521	ASN	0	-0.020	-0.031	19.094	-0.040	-0.040	0.000	0.000	0.000	0.000
184	B	522	LEU	0	0.007	0.015	18.174	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	523	TYR	0	0.018	0.001	22.220	-0.014	-0.014	0.000	0.000	0.000	0.000
186	B	524	GLN	0	-0.018	-0.008	26.004	-0.012	-0.012	0.000	0.000	0.000	0.000
187	B	525	SER	0	-0.026	0.004	26.921	-0.018	-0.018	0.000	0.000	0.000	0.000
188	B	526	GLU	-1	-0.937	-0.958	25.152	0.222	0.222	0.000	0.000	0.000	0.000
189	B	527	LYS	1	0.835	0.906	28.356	-0.155	-0.155	0.000	0.000	0.000	0.000
190	B	528	PRO	0	-0.011	0.003	30.518	0.008	0.008	0.000	0.000	0.000	0.000
191	B	529	GLN	0	0.021	-0.003	28.888	0.003	0.003	0.000	0.000	0.000	0.000
192	B	530	LYS	1	0.921	0.945	32.310	-0.153	-0.153	0.000	0.000	0.000	0.000
193	B	531	TRP	0	0.001	0.017	34.205	0.004	0.004	0.000	0.000	0.000	0.000
194	B	532	ARG	1	0.891	0.919	36.551	-0.119	-0.119	0.000	0.000	0.000	0.000
195	B	533	VAL	0	0.011	0.022	39.196	0.002	0.002	0.000	0.000	0.000	0.000
196	B	534	GLU	-1	-0.894	-0.960	41.974	0.081	0.081	0.000	0.000	0.000	0.000
197	B	535	ILE	0	0.002	0.000	43.846	0.000	0.000	0.000	0.000	0.000	0.000
198	B	536	TYR	0	0.044	0.004	43.393	-0.002	-0.002	0.000	0.000	0.000	0.000
199	B	537	SER	0	0.054	0.017	48.760	0.000	0.000	0.000	0.000	0.000	0.000
200	B	538	GLY	0	0.032	0.041	49.793	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	539	GLN	0	0.024	-0.018	50.164	0.001	0.001	0.000	0.000	0.000	0.000
202	B	540	LYS	1	0.851	0.946	42.570	-0.076	-0.076	0.000	0.000	0.000	0.000
203	B	541	LYS	1	0.944	0.953	46.996	-0.053	-0.053	0.000	0.000	0.000	0.000
204	B	542	ILE	0	-0.020	0.000	49.026	0.001	0.001	0.000	0.000	0.000	0.000
205	B	543	LYS	1	0.903	0.948	44.619	-0.073	-0.073	0.000	0.000	0.000	0.000
206	B	544	THR	0	0.012	0.011	48.486	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	545	VAL	0	-0.040	-0.022	42.793	0.002	0.002	0.000	0.000	0.000	0.000
208	B	546	TRP	0	0.059	0.036	41.801	0.000	0.000	0.000	0.000	0.000	0.000
209	B	547	GLN	0	0.040	0.033	38.376	0.005	0.005	0.000	0.000	0.000	0.000
210	B	548	LEU	0	-0.009	0.010	38.883	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	549	SER	0	0.012	-0.007	36.738	0.008	0.008	0.000	0.000	0.000	0.000
212	B	550	ASP	-1	-0.855	-0.917	33.302	0.148	0.148	0.000	0.000	0.000	0.000
213	B	551	SER	0	0.000	0.001	34.596	0.001	0.001	0.000	0.000	0.000	0.000
214	B	552	SER	0	0.026	-0.002	37.141	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	553	PRO	0	-0.047	-0.013	37.931	0.004	0.004	0.000	0.000	0.000	0.000
216	B	554	ILE	0	-0.049	-0.020	39.011	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	555	ASP	-1	-0.857	-0.932	37.568	0.111	0.111	0.000	0.000	0.000	0.000
218	B	556	HIS	0	-0.023	-0.010	40.315	-0.003	-0.003	0.000	0.000	0.000	0.000
219	B	557	LEU	0	-0.027	-0.009	43.473	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	558	ASN	0	0.015	0.007	44.067	0.005	0.005	0.000	0.000	0.000	0.000
221	B	559	PHE	0	-0.002	-0.026	43.663	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	560	HIS	0	-0.015	0.021	46.649	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	576	ARG	1	0.952	0.962	34.803	-0.124	-0.124	0.000	0.000	0.000	0.000
224	B	577	ILE	0	0.037	0.029	40.406	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	578	PHE	0	-0.025	-0.014	38.675	0.007	0.007	0.000	0.000	0.000	0.000
226	B	579	PHE	0	0.021	0.024	39.873	-0.005	-0.005	0.000	0.000	0.000	0.000
227	B	580	THR	0	0.007	0.005	41.424	0.002	0.002	0.000	0.000	0.000	0.000
228	B	581	ASN	0	0.009	-0.001	42.139	0.002	0.002	0.000	0.000	0.000	0.000
229	B	582	MET	0	0.019	-0.016	45.036	0.001	0.001	0.000	0.000	0.000	0.000
230	B	583	VAL	0	-0.031	0.010	44.758	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	584	THR	0	0.032	0.012	47.909	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	585	CYS	0	-0.038	-0.010	51.318	0.000	0.000	0.000	0.000	0.000	0.000
233	B	586	SER	0	0.042	0.014	53.257	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	587	GLN	0	-0.003	0.017	56.359	0.000	0.000	0.000	0.000	0.000	0.000
235	B	588	VAL	0	0.025	0.010	57.893	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	589	HIS	0	-0.010	0.001	60.128	0.000	0.000	0.000	0.000	0.000	0.000
237	B	590	PHE	0	0.019	0.018	59.860	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:339:LEU)