FMO DATABASE

FMODB ID: 2JL9R

Calculation Name: 4F6C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F6C

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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:

Apendix: None

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	371
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6410371.933861
FMO2-HF: Nuclear repulsion	6259481.435874
FMO2-HF: Total energy	-150890.497987
FMO2-MP2: Total energy	-151324.352011

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:2013:VAL)

Summations of interaction energy for fragment #1(A:2013:VAL)

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.
-8.667	0.057000000000003	5.214	-4.13	-9.808	-0.014

Interaction energy analysis for fragmet #1(A:2013:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.012

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	2015	LEU	0	-0.017	-0.014	2.757	-2.638	1.634	0.385	-1.854	-2.802	0.002
4	A	2016	PRO	0	0.023	0.008	5.122	-0.006	0.041	-0.001	-0.005	-0.042	0.000
5	A	2017	ASP	-1	-0.879	-0.935	8.762	-0.809	-0.809	0.000	0.000	0.000	0.000
6	A	2018	ASN	0	-0.065	-0.045	11.515	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	2019	LEU	0	0.021	0.023	6.699	0.089	0.089	0.000	0.000	0.000	0.000
8	A	2020	SER	0	0.057	0.013	10.432	0.064	0.064	0.000	0.000	0.000	0.000
9	A	2021	GLU	-1	-0.915	-0.953	13.199	-0.222	-0.222	0.000	0.000	0.000	0.000
10	A	2022	LEU	0	0.042	0.019	10.501	0.055	0.055	0.000	0.000	0.000	0.000
11	A	2023	GLN	0	0.011	0.005	10.072	0.031	0.031	0.000	0.000	0.000	0.000
12	A	2024	LYS	1	0.883	0.961	13.910	0.290	0.290	0.000	0.000	0.000	0.000
13	A	2025	ILE	0	-0.028	-0.005	16.465	0.032	0.032	0.000	0.000	0.000	0.000
14	A	2026	VAL	0	0.031	0.018	14.179	0.029	0.029	0.000	0.000	0.000	0.000
15	A	2027	MET	0	0.020	0.018	17.214	0.029	0.029	0.000	0.000	0.000	0.000
16	A	2028	SER	0	-0.042	-0.040	18.742	0.023	0.023	0.000	0.000	0.000	0.000
17	A	2029	ARG	1	0.906	0.936	20.777	0.105	0.105	0.000	0.000	0.000	0.000
18	A	2030	TYR	0	-0.011	0.002	19.784	0.013	0.013	0.000	0.000	0.000	0.000
19	A	2031	ASN	0	-0.041	-0.035	21.879	0.002	0.002	0.000	0.000	0.000	0.000
20	A	2032	LEU	0	-0.045	-0.007	24.780	0.006	0.006	0.000	0.000	0.000	0.000
21	A	2033	GLY	0	-0.015	0.011	26.217	0.006	0.006	0.000	0.000	0.000	0.000
22	A	2034	ILE	0	-0.014	-0.015	27.913	0.001	0.001	0.000	0.000	0.000	0.000
23	A	2035	LEU	0	-0.006	-0.001	29.783	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	2036	GLU	-1	-0.876	-0.944	32.717	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	2037	ASP	-1	-0.916	-0.961	35.248	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	2038	SER	0	-0.027	0.004	30.344	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	2039	LEU	0	-0.022	-0.028	31.275	0.002	0.002	0.000	0.000	0.000	0.000
28	A	2040	SER	0	-0.024	-0.010	33.421	0.004	0.004	0.000	0.000	0.000	0.000
29	A	2041	HIS	0	-0.001	-0.013	33.584	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	2042	ARG	1	0.836	0.902	29.817	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	2043	PRO	0	-0.039	-0.029	32.709	0.004	0.004	0.000	0.000	0.000	0.000
32	A	2044	LEU	0	0.014	0.018	29.638	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	2045	GLY	0	0.031	0.035	32.079	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	2046	ASN	0	-0.022	-0.008	33.722	0.007	0.007	0.000	0.000	0.000	0.000
35	A	2047	THR	0	0.041	0.000	28.564	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	2048	LEU	0	0.007	0.015	25.539	0.004	0.004	0.000	0.000	0.000	0.000
37	A	2049	LEU	0	-0.020	-0.013	24.964	0.002	0.002	0.000	0.000	0.000	0.000
38	A	2050	THR	0	0.037	0.013	21.397	0.000	0.000	0.000	0.000	0.000	0.000
39	A	2051	GLY	0	-0.014	-0.017	22.855	0.004	0.004	0.000	0.000	0.000	0.000
40	A	2052	ALA	0	0.052	0.026	23.637	0.004	0.004	0.000	0.000	0.000	0.000
41	A	2053	THR	0	-0.012	-0.005	26.240	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	2054	GLY	0	-0.020	-0.007	24.709	0.007	0.007	0.000	0.000	0.000	0.000
43	A	2055	PHE	0	0.013	0.003	24.798	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	2056	LEU	0	0.057	0.009	21.623	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	2057	GLY	0	0.018	0.013	25.112	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	2058	ALA	0	0.008	0.017	26.461	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	2059	TYR	0	0.068	0.010	28.450	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	2060	LEU	0	-0.027	-0.001	23.861	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	2061	ILE	0	0.013	0.004	28.561	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	2062	GLU	-1	-0.927	-0.963	31.493	0.060	0.060	0.000	0.000	0.000	0.000
51	A	2063	ALA	0	-0.009	-0.010	30.237	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	2064	LEU	0	-0.015	-0.005	28.858	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	2065	GLN	0	-0.017	-0.015	32.863	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	2066	GLY	0	-0.005	0.009	36.528	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	2067	TYR	0	-0.050	-0.020	34.188	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	2068	SER	0	-0.040	-0.020	32.518	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	2069	HIS	0	-0.087	-0.029	34.786	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	2070	ARG	1	0.869	0.918	35.782	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	2071	ILE	0	-0.002	-0.003	30.865	0.000	0.000	0.000	0.000	0.000	0.000
60	A	2072	TYR	0	0.042	0.015	31.072	0.002	0.002	0.000	0.000	0.000	0.000
61	A	2073	CYS	0	-0.044	-0.026	29.164	0.005	0.005	0.000	0.000	0.000	0.000
62	A	2074	PHE	0	0.027	0.025	23.560	0.003	0.003	0.000	0.000	0.000	0.000
63	A	2075	ILE	0	-0.048	-0.035	26.476	0.012	0.012	0.000	0.000	0.000	0.000
64	A	2076	ARG	1	0.813	0.910	21.149	-0.116	-0.116	0.000	0.000	0.000	0.000
65	A	2077	ALA	0	-0.033	-0.033	27.138	0.008	0.008	0.000	0.000	0.000	0.000
66	A	2078	ASP	-1	-0.901	-0.945	30.299	0.090	0.090	0.000	0.000	0.000	0.000
67	A	2079	ASN	0	-0.015	-0.017	32.839	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	2080	GLU	-1	-0.802	-0.916	34.713	0.051	0.051	0.000	0.000	0.000	0.000
69	A	2081	GLU	-1	-0.928	-0.936	36.270	0.059	0.059	0.000	0.000	0.000	0.000
70	A	2082	ILE	0	-0.038	-0.032	32.725	0.004	0.004	0.000	0.000	0.000	0.000
71	A	2083	ALA	0	-0.019	-0.005	32.188	0.006	0.006	0.000	0.000	0.000	0.000
72	A	2084	TRP	0	0.046	0.007	33.266	0.006	0.006	0.000	0.000	0.000	0.000
73	A	2085	TYR	0	0.011	0.018	35.404	0.004	0.004	0.000	0.000	0.000	0.000
74	A	2086	LYS	1	0.893	0.954	29.572	-0.106	-0.106	0.000	0.000	0.000	0.000
75	A	2087	LEU	0	0.019	0.007	30.858	0.005	0.005	0.000	0.000	0.000	0.000
76	A	2088	MET	0	0.034	0.011	32.816	0.001	0.001	0.000	0.000	0.000	0.000
77	A	2089	THR	0	-0.019	-0.016	34.487	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	2090	ASN	0	-0.095	-0.060	28.925	0.006	0.006	0.000	0.000	0.000	0.000
79	A	2091	LEU	0	0.019	0.007	32.720	0.001	0.001	0.000	0.000	0.000	0.000
80	A	2092	ASN	0	0.052	0.017	34.670	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	2093	ASP	-1	-0.798	-0.865	34.125	0.099	0.099	0.000	0.000	0.000	0.000
82	A	2094	TYR	0	-0.103	-0.043	29.302	0.005	0.005	0.000	0.000	0.000	0.000
83	A	2095	PHE	0	0.018	0.012	32.671	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	2096	SER	0	-0.049	-0.038	38.055	0.000	0.000	0.000	0.000	0.000	0.000
85	A	2097	GLU	-1	-0.868	-0.952	41.487	0.054	0.054	0.000	0.000	0.000	0.000
86	A	2098	GLU	-1	-0.925	-0.949	43.384	0.039	0.039	0.000	0.000	0.000	0.000
87	A	2099	THR	0	0.001	0.002	39.429	0.000	0.000	0.000	0.000	0.000	0.000
88	A	2100	VAL	0	0.020	-0.002	37.760	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	2101	GLU	-1	-0.945	-0.968	39.902	0.040	0.040	0.000	0.000	0.000	0.000
90	A	2102	MET	0	-0.020	-0.011	41.386	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	2103	MET	0	-0.039	-0.002	35.063	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	2104	LEU	0	0.002	0.003	37.981	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	2105	SER	0	-0.076	-0.026	39.822	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	2106	ASN	0	-0.045	-0.028	37.910	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	2107	ILE	0	-0.063	-0.037	33.989	0.001	0.001	0.000	0.000	0.000	0.000
96	A	2108	GLU	-1	-0.822	-0.887	34.873	0.032	0.032	0.000	0.000	0.000	0.000
97	A	2109	VAL	0	-0.024	-0.002	31.952	0.004	0.004	0.000	0.000	0.000	0.000
98	A	2110	ILE	0	0.005	-0.005	30.363	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	2111	VAL	0	-0.004	0.001	30.047	0.007	0.007	0.000	0.000	0.000	0.000
100	A	2112	GLY	0	0.046	0.027	27.440	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	2113	ASP	-1	-0.874	-0.938	27.432	0.075	0.075	0.000	0.000	0.000	0.000
102	A	2114	PHE	0	-0.040	-0.039	22.925	0.001	0.001	0.000	0.000	0.000	0.000
103	A	2115	GLU	-1	-0.852	-0.925	21.827	0.142	0.142	0.000	0.000	0.000	0.000
104	A	2116	CYS	0	-0.058	-0.021	24.547	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	2117	MET	0	-0.025	-0.014	19.287	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	2118	ASP	-1	-0.847	-0.940	22.642	0.080	0.080	0.000	0.000	0.000	0.000
107	A	2119	ASP	-1	-0.960	-0.938	24.455	0.010	0.010	0.000	0.000	0.000	0.000
108	A	2120	VAL	0	-0.045	-0.018	26.876	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	2121	VAL	0	-0.028	-0.018	29.195	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	2122	LEU	0	-0.011	-0.019	28.376	0.005	0.005	0.000	0.000	0.000	0.000
111	A	2123	PRO	0	-0.032	-0.014	32.665	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	2124	GLU	-1	-0.919	-0.948	34.707	0.010	0.010	0.000	0.000	0.000	0.000
113	A	2125	ASN	0	-0.037	-0.024	32.099	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	2126	MET	0	-0.038	-0.025	29.402	0.003	0.003	0.000	0.000	0.000	0.000
115	A	2127	ASP	-1	-0.819	-0.892	30.485	0.002	0.002	0.000	0.000	0.000	0.000
116	A	2128	THR	0	-0.039	-0.040	26.932	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	2129	ILE	0	0.000	0.020	23.144	0.006	0.006	0.000	0.000	0.000	0.000
118	A	2130	ILE	0	0.013	0.011	22.993	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	2131	HIS	0	0.000	-0.018	17.353	0.015	0.015	0.000	0.000	0.000	0.000
120	A	2132	ALA	0	0.037	0.018	18.920	0.014	0.014	0.000	0.000	0.000	0.000
121	A	2133	GLY	0	-0.029	-0.016	19.542	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	2134	ALA	0	-0.005	0.010	15.777	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	2135	ARG	1	0.912	0.945	17.461	-0.223	-0.223	0.000	0.000	0.000	0.000
124	A	2136	THR	0	0.005	-0.001	17.512	0.051	0.051	0.000	0.000	0.000	0.000
125	A	2144	GLU	-1	-0.846	-0.923	10.156	0.432	0.432	0.000	0.000	0.000	0.000
126	A	2145	PHE	0	0.006	-0.005	12.954	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	2146	GLU	-1	-0.799	-0.886	6.587	1.593	1.593	0.000	0.000	0.000	0.000
128	A	2147	LYS	1	0.894	0.936	10.292	-0.371	-0.371	0.000	0.000	0.000	0.000
129	A	2148	VAL	0	0.024	0.013	12.120	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	2149	ASN	0	0.014	0.008	12.636	-0.083	-0.083	0.000	0.000	0.000	0.000
131	A	2150	VAL	0	-0.006	0.010	8.686	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	2151	GLN	0	-0.033	-0.028	12.060	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	2152	GLY	0	0.037	0.030	15.311	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	2153	THR	0	0.010	0.002	13.558	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	2154	VAL	0	-0.037	-0.018	14.082	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	2155	ASP	-1	-0.796	-0.881	16.720	0.043	0.043	0.000	0.000	0.000	0.000
137	A	2156	VAL	0	0.010	0.003	18.961	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	2157	ILE	0	-0.036	-0.011	15.428	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	2158	ARG	1	0.863	0.930	19.739	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	2159	LEU	0	0.004	0.002	22.175	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	2160	ALA	0	0.032	0.006	22.506	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	2161	GLN	0	-0.032	-0.021	20.371	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	2162	GLN	0	-0.068	-0.033	24.761	0.000	0.000	0.000	0.000	0.000	0.000
144	A	2163	HIS	0	0.009	0.020	27.531	0.000	0.000	0.000	0.000	0.000	0.000
145	A	2164	HIS	0	-0.062	-0.012	27.724	0.003	0.003	0.000	0.000	0.000	0.000
146	A	2165	ALA	0	0.011	0.022	26.390	0.002	0.002	0.000	0.000	0.000	0.000
147	A	2166	ARG	1	0.743	0.853	24.984	0.004	0.004	0.000	0.000	0.000	0.000
148	A	2167	LEU	0	-0.010	-0.003	18.722	0.009	0.009	0.000	0.000	0.000	0.000
149	A	2168	ILE	0	-0.019	-0.015	21.013	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	2169	TYR	0	0.010	0.002	12.824	0.023	0.023	0.000	0.000	0.000	0.000
151	A	2170	VAL	0	0.000	0.007	17.453	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	2171	SER	0	-0.008	-0.044	11.757	0.059	0.059	0.000	0.000	0.000	0.000
153	A	2172	THR	0	-0.005	0.012	11.803	0.003	0.003	0.000	0.000	0.000	0.000
154	A	2173	ILE	0	0.073	0.024	12.245	0.013	0.013	0.000	0.000	0.000	0.000
155	A	2174	SER	0	-0.022	-0.025	12.071	0.016	0.016	0.000	0.000	0.000	0.000
156	A	2175	VAL	0	-0.080	-0.035	7.602	0.123	0.123	0.000	0.000	0.000	0.000
157	A	2176	GLY	0	0.024	0.002	7.582	-0.066	-0.066	0.000	0.000	0.000	0.000
158	A	2177	THR	0	-0.012	0.005	10.070	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	2178	TYR	0	0.006	0.011	10.450	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	2179	PHE	0	0.023	0.018	9.452	0.052	0.052	0.000	0.000	0.000	0.000
161	A	2180	ASP	-1	-0.808	-0.902	10.324	0.359	0.359	0.000	0.000	0.000	0.000
162	A	2181	ILE	0	-0.023	-0.020	12.014	-0.064	-0.064	0.000	0.000	0.000	0.000
163	A	2182	ASP	-1	-0.917	-0.945	14.071	0.036	0.036	0.000	0.000	0.000	0.000
164	A	2183	THR	0	-0.102	-0.053	10.808	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	2184	GLU	-1	-0.915	-0.954	14.066	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	2185	ASP	-1	-0.869	-0.937	14.541	-0.119	-0.119	0.000	0.000	0.000	0.000
167	A	2186	VAL	0	0.024	0.015	13.339	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	2187	THR	0	-0.031	-0.012	14.680	0.026	0.026	0.000	0.000	0.000	0.000
169	A	2188	PHE	0	-0.009	-0.010	9.989	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	2189	SER	0	0.004	-0.003	14.760	0.029	0.029	0.000	0.000	0.000	0.000
171	A	2190	GLU	-1	-0.793	-0.890	15.265	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	2191	ALA	0	-0.014	-0.010	16.827	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	2192	ASP	-1	-0.835	-0.886	11.844	-0.197	-0.197	0.000	0.000	0.000	0.000
174	A	2193	VAL	0	-0.002	-0.017	8.208	0.034	0.034	0.000	0.000	0.000	0.000
175	A	2194	TYR	0	-0.019	-0.025	2.352	-1.601	-0.461	1.335	-0.680	-1.795	-0.006
176	A	2195	LYS	1	0.811	0.896	7.184	0.143	0.143	0.000	0.000	0.000	0.000
177	A	2196	GLY	0	0.030	0.023	5.820	0.049	0.049	0.000	0.000	0.000	0.000
178	A	2197	GLN	0	-0.042	-0.004	5.776	-0.070	-0.070	0.000	0.000	0.000	0.000
179	A	2198	LEU	0	0.005	0.006	4.802	-0.100	0.026	-0.001	-0.003	-0.122	0.000
180	A	2199	LEU	0	-0.038	-0.018	2.267	-0.818	-0.339	0.894	-0.296	-1.078	-0.002
181	A	2200	THR	0	0.037	0.020	5.247	0.962	0.962	0.000	0.000	0.000	0.000
182	A	2201	SER	0	0.015	0.012	7.663	0.074	0.074	0.000	0.000	0.000	0.000
183	A	2202	PRO	0	0.059	0.023	7.947	0.187	0.187	0.000	0.000	0.000	0.000
184	A	2203	TYR	0	-0.011	-0.005	8.993	-0.081	-0.081	0.000	0.000	0.000	0.000
185	A	2204	THR	0	0.053	0.015	8.426	0.023	0.023	0.000	0.000	0.000	0.000
186	A	2205	ARG	1	0.833	0.896	3.176	-3.572	-2.997	0.040	-0.120	-0.495	0.000
187	A	2206	SER	0	0.001	-0.009	5.677	-0.176	-0.176	0.000	0.000	0.000	0.000
188	A	2207	LYS	1	0.816	0.915	8.326	-0.401	-0.401	0.000	0.000	0.000	0.000
189	A	2208	PHE	0	0.061	0.034	2.659	-1.131	-0.332	0.560	-0.317	-1.041	-0.001
190	A	2209	TYR	0	0.015	-0.003	2.441	-1.581	-0.295	2.002	-0.855	-2.433	-0.007
191	A	2210	SER	0	-0.028	-0.028	6.974	-0.128	-0.128	0.000	0.000	0.000	0.000
192	A	2211	GLU	-1	-0.748	-0.834	9.151	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	2212	LEU	0	-0.012	-0.007	5.039	-0.085	-0.085	0.000	0.000	0.000	0.000
194	A	2213	LYS	1	0.909	0.969	9.424	0.062	0.062	0.000	0.000	0.000	0.000
195	A	2214	VAL	0	0.050	0.019	12.044	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	2215	LEU	0	-0.014	-0.006	11.034	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	2216	GLU	-1	-0.799	-0.895	12.903	-0.267	-0.267	0.000	0.000	0.000	0.000
198	A	2217	ALA	0	-0.014	0.000	14.598	0.004	0.004	0.000	0.000	0.000	0.000
199	A	2218	VAL	0	-0.032	-0.011	17.185	0.003	0.003	0.000	0.000	0.000	0.000
200	A	2219	ASN	0	-0.132	-0.056	16.614	0.015	0.015	0.000	0.000	0.000	0.000
201	A	2220	ASN	0	-0.083	-0.052	17.920	0.003	0.003	0.000	0.000	0.000	0.000
202	A	2221	GLY	0	-0.038	-0.019	20.913	0.010	0.010	0.000	0.000	0.000	0.000
203	A	2222	LEU	0	-0.044	-0.012	19.582	0.010	0.010	0.000	0.000	0.000	0.000
204	A	2223	ASP	-1	-0.771	-0.864	22.028	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	2224	GLY	0	0.018	0.004	19.915	0.012	0.012	0.000	0.000	0.000	0.000
206	A	2225	ARG	1	0.774	0.874	19.521	0.010	0.010	0.000	0.000	0.000	0.000
207	A	2226	ILE	0	0.009	0.008	13.148	0.018	0.018	0.000	0.000	0.000	0.000
208	A	2227	VAL	0	0.008	-0.006	16.990	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	2228	ARG	1	0.751	0.861	11.161	0.027	0.027	0.000	0.000	0.000	0.000
210	A	2229	VAL	0	0.005	-0.007	16.304	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	2230	GLY	0	0.021	0.000	17.164	0.023	0.023	0.000	0.000	0.000	0.000
212	A	2231	ASN	0	-0.064	-0.030	19.247	0.037	0.037	0.000	0.000	0.000	0.000
213	A	2232	LEU	0	-0.020	-0.012	20.962	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	2233	THR	0	-0.009	-0.002	23.305	0.008	0.008	0.000	0.000	0.000	0.000
215	A	2234	SER	0	-0.040	-0.033	26.802	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	2235	PRO	0	-0.001	0.010	30.147	0.001	0.001	0.000	0.000	0.000	0.000
217	A	2236	TYR	0	-0.056	-0.026	31.736	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	2237	ASN	0	-0.054	-0.043	33.448	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	2238	GLY	0	0.063	0.026	35.842	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	2239	ARG	1	0.805	0.910	35.832	-0.074	-0.074	0.000	0.000	0.000	0.000
221	A	2240	TRP	0	0.015	-0.006	33.747	0.005	0.005	0.000	0.000	0.000	0.000
222	A	2241	HIS	0	-0.059	-0.028	32.679	0.010	0.010	0.000	0.000	0.000	0.000
223	A	2242	MET	0	0.042	0.034	26.237	0.004	0.004	0.000	0.000	0.000	0.000
224	A	2243	ARG	1	0.862	0.925	29.112	-0.110	-0.110	0.000	0.000	0.000	0.000
225	A	2244	ASN	0	-0.033	-0.033	25.847	0.000	0.000	0.000	0.000	0.000	0.000
226	A	2245	ILE	0	0.072	0.046	26.211	0.016	0.016	0.000	0.000	0.000	0.000
227	A	2246	LYS	1	0.863	0.941	27.267	-0.132	-0.132	0.000	0.000	0.000	0.000
228	A	2247	THR	0	0.017	0.013	23.561	0.000	0.000	0.000	0.000	0.000	0.000
229	A	2248	ASN	0	0.011	0.016	22.534	0.023	0.023	0.000	0.000	0.000	0.000
230	A	2249	ARG	1	0.982	0.989	16.400	-0.463	-0.463	0.000	0.000	0.000	0.000
231	A	2250	PHE	0	0.066	0.044	22.082	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	2251	SER	0	0.033	-0.009	23.415	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	2252	MET	0	-0.050	-0.014	22.816	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	2253	VAL	0	0.058	0.035	22.785	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	2254	MET	0	-0.018	-0.002	25.921	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	2255	ASN	0	-0.024	-0.014	28.750	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	2256	ASP	-1	-0.787	-0.882	28.034	0.183	0.183	0.000	0.000	0.000	0.000
238	A	2257	LEU	0	-0.002	-0.017	27.136	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	2258	LEU	0	-0.040	-0.018	31.144	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	2259	GLN	0	-0.085	-0.051	34.028	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	2260	LEU	0	0.003	0.029	31.536	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	2261	ASP	-1	-0.861	-0.923	35.511	0.082	0.082	0.000	0.000	0.000	0.000
243	A	2262	CYS	0	-0.079	-0.046	35.736	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	2263	ILE	0	-0.001	-0.002	28.811	0.007	0.007	0.000	0.000	0.000	0.000
245	A	2264	GLY	0	0.074	0.046	29.594	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	2265	VAL	0	-0.031	-0.039	28.545	0.001	0.001	0.000	0.000	0.000	0.000
247	A	2266	SER	0	0.054	0.035	24.187	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	2267	MET	0	-0.038	-0.004	22.526	0.006	0.006	0.000	0.000	0.000	0.000
249	A	2268	ALA	0	-0.033	-0.024	26.224	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	2269	GLU	-1	-0.909	-0.974	25.923	0.118	0.118	0.000	0.000	0.000	0.000
251	A	2270	MET	0	0.004	0.030	20.482	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	2271	PRO	0	-0.022	-0.005	21.261	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	2272	VAL	0	0.029	0.003	22.643	0.020	0.020	0.000	0.000	0.000	0.000
254	A	2273	ASP	-1	-0.823	-0.909	21.229	0.141	0.141	0.000	0.000	0.000	0.000
255	A	2274	PHE	0	0.039	0.008	24.330	0.013	0.013	0.000	0.000	0.000	0.000
256	A	2275	SER	0	0.003	-0.016	23.005	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	2276	PHE	0	0.003	-0.002	25.225	0.008	0.008	0.000	0.000	0.000	0.000
258	A	2277	VAL	0	0.016	0.031	25.702	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	2278	ASP	-1	-0.685	-0.841	27.133	0.076	0.076	0.000	0.000	0.000	0.000
260	A	2279	THR	0	-0.054	-0.046	28.110	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	2280	THR	0	-0.055	-0.046	22.791	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	2281	ALA	0	-0.026	-0.010	25.843	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	2282	ARG	0	0.000	0.004	27.237	0.000	0.000	0.000	0.000	0.000	0.000
264	A	2283	GLN	0	0.058	0.013	26.361	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	2284	ILE	0	-0.021	-0.021	22.175	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	2285	VAL	0	0.003	-0.002	25.391	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	2286	ALA	0	0.024	0.024	28.570	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	2287	LEU	0	-0.041	-0.022	22.850	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	2288	ALA	0	-0.037	-0.022	26.075	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	2289	GLN	0	-0.003	0.003	27.163	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	2290	VAL	0	0.015	0.041	28.304	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	2291	ASN	0	-0.010	-0.001	28.997	0.000	0.000	0.000	0.000	0.000	0.000
273	A	2292	THR	0	0.029	0.018	25.594	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	2293	PRO	0	0.016	0.010	25.607	0.000	0.000	0.000	0.000	0.000	0.000
275	A	2294	GLN	0	-0.021	-0.009	21.420	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	2295	ILE	0	0.037	0.030	16.759	0.008	0.008	0.000	0.000	0.000	0.000
277	A	2296	ILE	0	-0.014	-0.005	13.337	0.015	0.015	0.000	0.000	0.000	0.000
278	A	2297	TYR	0	0.010	0.005	17.575	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	2298	HIS	0	-0.037	-0.037	15.771	0.018	0.018	0.000	0.000	0.000	0.000
280	A	2299	VAL	0	-0.010	0.004	19.480	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	2300	LEU	0	-0.009	-0.014	18.353	0.019	0.019	0.000	0.000	0.000	0.000
282	A	2301	SER	0	0.046	0.021	22.260	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	2302	PRO	0	-0.044	-0.016	24.159	0.008	0.008	0.000	0.000	0.000	0.000
284	A	2303	ASN	0	-0.038	-0.019	25.826	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	2304	LYS	1	0.889	0.960	20.235	-0.108	-0.108	0.000	0.000	0.000	0.000
286	A	2305	MET	0	-0.014	-0.005	26.009	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	2306	PRO	0	0.033	0.019	26.983	0.009	0.009	0.000	0.000	0.000	0.000
288	A	2307	VAL	0	0.041	0.016	25.964	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	2308	LYS	1	0.836	0.916	28.687	-0.092	-0.092	0.000	0.000	0.000	0.000
290	A	2309	SER	0	-0.035	-0.008	31.536	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	2310	LEU	0	0.015	0.003	29.411	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	2311	LEU	0	0.032	0.000	32.121	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	2312	GLU	-1	-0.816	-0.884	34.106	0.066	0.066	0.000	0.000	0.000	0.000
294	A	2313	CYS	0	-0.034	0.002	35.581	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	2314	VAL	0	-0.049	-0.022	34.957	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	2315	LYS	1	0.865	0.952	36.548	-0.105	-0.105	0.000	0.000	0.000	0.000
297	A	2316	ARG	1	0.724	0.851	39.724	-0.070	-0.070	0.000	0.000	0.000	0.000
298	A	2317	LYS	1	0.864	0.911	41.007	-0.083	-0.083	0.000	0.000	0.000	0.000
299	A	2318	GLU	-1	-0.804	-0.883	38.603	0.081	0.081	0.000	0.000	0.000	0.000
300	A	2319	ILE	0	-0.074	-0.007	34.671	0.000	0.000	0.000	0.000	0.000	0.000
301	A	2320	GLU	-1	-0.841	-0.937	37.736	0.077	0.077	0.000	0.000	0.000	0.000
302	A	2321	LEU	0	-0.054	-0.022	31.908	0.007	0.007	0.000	0.000	0.000	0.000
303	A	2322	VAL	0	0.024	0.019	33.230	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	2323	SER	0	0.002	-0.021	32.434	0.008	0.008	0.000	0.000	0.000	0.000
305	A	2324	ASP	-1	-0.807	-0.912	25.832	0.196	0.196	0.000	0.000	0.000	0.000
306	A	2325	GLU	-1	-0.900	-0.949	28.950	0.165	0.165	0.000	0.000	0.000	0.000
307	A	2326	SER	0	-0.039	-0.026	30.696	0.001	0.001	0.000	0.000	0.000	0.000
308	A	2327	PHE	0	0.062	0.021	27.424	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	2328	ASN	0	0.028	0.017	26.932	0.015	0.015	0.000	0.000	0.000	0.000
310	A	2329	GLU	-1	-0.835	-0.894	29.231	0.125	0.125	0.000	0.000	0.000	0.000
311	A	2330	ILE	0	-0.046	-0.033	32.478	0.000	0.000	0.000	0.000	0.000	0.000
312	A	2331	LEU	0	0.001	-0.003	26.942	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	2332	GLN	0	-0.021	-0.017	28.262	0.017	0.017	0.000	0.000	0.000	0.000
314	A	2333	LYS	1	0.766	0.875	30.636	-0.122	-0.122	0.000	0.000	0.000	0.000
315	A	2334	GLN	0	-0.091	-0.059	33.343	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	2335	ASP	-1	-0.850	-0.902	31.024	0.164	0.164	0.000	0.000	0.000	0.000
317	A	2336	MET	0	-0.061	0.004	28.790	0.003	0.003	0.000	0.000	0.000	0.000
318	A	2337	TYR	0	-0.036	-0.046	24.761	0.016	0.016	0.000	0.000	0.000	0.000
319	A	2338	GLU	-1	-0.923	-0.966	23.445	0.301	0.301	0.000	0.000	0.000	0.000
320	A	2339	THR	0	-0.027	-0.054	22.885	0.022	0.022	0.000	0.000	0.000	0.000
321	A	2340	ILE	0	0.017	0.039	23.307	0.009	0.009	0.000	0.000	0.000	0.000
322	A	2341	GLY	0	0.015	0.008	20.161	0.020	0.020	0.000	0.000	0.000	0.000
323	A	2342	LEU	0	-0.061	-0.050	18.305	0.051	0.051	0.000	0.000	0.000	0.000
324	A	2343	THR	0	0.021	-0.005	19.568	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	2344	SER	0	-0.039	-0.024	18.884	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	2345	VAL	0	-0.113	-0.047	14.158	0.047	0.047	0.000	0.000	0.000	0.000
327	A	2346	ASP	-1	-0.849	-0.936	15.842	0.341	0.341	0.000	0.000	0.000	0.000
328	A	2347	ARG	1	0.783	0.896	18.515	-0.287	-0.287	0.000	0.000	0.000	0.000
329	A	2348	GLU	-1	-0.837	-0.915	15.580	0.303	0.303	0.000	0.000	0.000	0.000
330	A	2349	GLN	0	-0.101	-0.053	11.091	0.233	0.233	0.000	0.000	0.000	0.000
331	A	2350	GLN	0	0.001	0.002	13.903	-0.061	-0.061	0.000	0.000	0.000	0.000
332	A	2351	LEU	0	-0.060	-0.039	14.280	0.030	0.030	0.000	0.000	0.000	0.000
333	A	2352	ALA	0	0.002	0.014	13.382	-0.034	-0.034	0.000	0.000	0.000	0.000
334	A	2353	MET	0	-0.053	-0.015	15.465	0.013	0.013	0.000	0.000	0.000	0.000
335	A	2354	ILE	0	-0.039	-0.034	14.978	-0.019	-0.019	0.000	0.000	0.000	0.000
336	A	2355	ASP	-1	-0.851	-0.910	18.172	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	2356	THR	0	0.034	-0.002	19.644	0.001	0.001	0.000	0.000	0.000	0.000
338	A	2357	THR	0	-0.027	-0.031	22.107	0.003	0.003	0.000	0.000	0.000	0.000
339	A	2358	LEU	0	-0.022	-0.002	22.411	0.001	0.001	0.000	0.000	0.000	0.000
340	A	2359	THR	0	0.025	-0.030	21.638	0.002	0.002	0.000	0.000	0.000	0.000
341	A	2360	LEU	0	-0.028	0.003	24.186	0.004	0.004	0.000	0.000	0.000	0.000
342	A	2361	LYS	1	0.874	0.947	27.045	0.010	0.010	0.000	0.000	0.000	0.000
343	A	2362	ILE	0	0.029	-0.003	25.081	0.000	0.000	0.000	0.000	0.000	0.000
344	A	2363	MET	0	0.005	0.019	25.591	0.000	0.000	0.000	0.000	0.000	0.000
345	A	2364	ASN	0	-0.034	-0.025	29.535	0.004	0.004	0.000	0.000	0.000	0.000
346	A	2365	HIS	0	-0.029	-0.017	31.953	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	2366	ILE	0	0.002	0.018	29.620	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	2367	SER	0	-0.029	-0.008	33.655	0.003	0.003	0.000	0.000	0.000	0.000
349	A	2368	GLU	-1	-0.808	-0.877	30.800	0.039	0.039	0.000	0.000	0.000	0.000
350	A	2369	LYS	1	0.831	0.891	31.681	-0.026	-0.026	0.000	0.000	0.000	0.000
351	A	2370	TRP	0	0.017	0.010	24.822	0.005	0.005	0.000	0.000	0.000	0.000
352	A	2371	PRO	0	-0.001	0.028	30.900	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	2372	THR	0	0.001	-0.009	32.712	0.004	0.004	0.000	0.000	0.000	0.000
354	A	2373	ILE	0	0.032	0.024	31.093	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	2374	THR	0	0.009	-0.002	34.586	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	2375	ASN	0	0.013	-0.023	36.948	0.002	0.002	0.000	0.000	0.000	0.000
357	A	2376	ASN	0	0.005	0.002	38.994	0.005	0.005	0.000	0.000	0.000	0.000
358	A	2377	TRP	0	-0.011	0.001	30.628	0.004	0.004	0.000	0.000	0.000	0.000
359	A	2378	LEU	0	0.070	0.018	32.149	0.004	0.004	0.000	0.000	0.000	0.000
360	A	2379	TYR	0	0.003	0.012	35.626	0.005	0.005	0.000	0.000	0.000	0.000
361	A	2380	HIS	0	-0.034	-0.036	38.226	0.002	0.002	0.000	0.000	0.000	0.000
362	A	2381	TRP	0	0.023	0.032	29.078	0.001	0.001	0.000	0.000	0.000	0.000
363	A	2382	ALA	0	0.037	0.009	34.332	0.006	0.006	0.000	0.000	0.000	0.000
364	A	2383	GLN	0	-0.014	-0.013	35.332	0.006	0.006	0.000	0.000	0.000	0.000
365	A	2384	TYR	0	0.014	0.029	31.882	0.002	0.002	0.000	0.000	0.000	0.000
366	A	2385	ILE	0	0.000	0.012	29.830	0.002	0.002	0.000	0.000	0.000	0.000
367	A	2386	LYS	1	0.906	0.954	33.808	-0.114	-0.114	0.000	0.000	0.000	0.000
368	A	2387	THR	0	-0.033	-0.038	36.369	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	2388	ILE	0	-0.070	-0.015	32.755	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2389	PHE	0	-0.022	-0.033	28.559	0.008	0.008	0.000	0.000	0.000	0.000
371	A	2390	ASN	0	-0.033	0.005	34.708	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2013:VAL)