FMO DATABASE

FMODB ID: 6NGKZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6424741.096019
FMO2-HF: Nuclear repulsion	6273849.717491
FMO2-HF: Total energy	-150891.378529
FMO2-MP2: Total energy	-151325.14901

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.
-10.912	-1.129	6.771	-4.892	-11.661	-0.027

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 : 0.014 / q_NPA : 0.013

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	0.004	-0.019	2.626	-3.649	0.745	0.980	-2.167	-3.207	-0.007
4	A	2016	PRO	0	0.011	0.003	4.994	0.150	0.218	-0.001	-0.008	-0.058	0.000
5	A	2017	ASP	-1	-0.880	-0.932	8.588	-0.883	-0.883	0.000	0.000	0.000	0.000
6	A	2018	ASN	0	-0.058	-0.041	11.713	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	2019	LEU	0	0.025	0.020	6.442	0.093	0.093	0.000	0.000	0.000	0.000
8	A	2020	SER	0	0.037	0.004	10.352	0.078	0.078	0.000	0.000	0.000	0.000
9	A	2021	GLU	-1	-0.909	-0.947	13.100	-0.273	-0.273	0.000	0.000	0.000	0.000
10	A	2022	LEU	0	0.028	0.020	10.020	0.067	0.067	0.000	0.000	0.000	0.000
11	A	2023	GLN	0	0.003	-0.004	10.173	0.046	0.046	0.000	0.000	0.000	0.000
12	A	2024	LYS	1	0.883	0.962	13.908	0.349	0.349	0.000	0.000	0.000	0.000
13	A	2025	ILE	0	-0.029	0.004	16.142	0.039	0.039	0.000	0.000	0.000	0.000
14	A	2026	VAL	0	0.033	0.017	13.730	0.033	0.033	0.000	0.000	0.000	0.000
15	A	2027	MET	0	0.011	0.021	16.869	0.037	0.037	0.000	0.000	0.000	0.000
16	A	2028	SER	0	-0.035	-0.041	18.600	0.030	0.030	0.000	0.000	0.000	0.000
17	A	2029	ARG	1	0.912	0.941	20.299	0.139	0.139	0.000	0.000	0.000	0.000
18	A	2030	TYR	0	-0.004	0.005	19.522	0.017	0.017	0.000	0.000	0.000	0.000
19	A	2031	ASN	0	-0.042	-0.045	21.593	0.003	0.003	0.000	0.000	0.000	0.000
20	A	2032	LEU	0	-0.035	-0.005	24.431	0.008	0.008	0.000	0.000	0.000	0.000
21	A	2033	GLY	0	-0.018	0.010	25.741	0.008	0.008	0.000	0.000	0.000	0.000
22	A	2034	ILE	0	-0.012	-0.008	27.285	0.001	0.001	0.000	0.000	0.000	0.000
23	A	2035	LEU	0	-0.016	0.001	29.447	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	2036	GLU	-1	-0.874	-0.945	32.328	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	2037	ASP	-1	-0.924	-0.963	34.521	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	2038	SER	0	-0.040	-0.019	29.740	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	2039	LEU	0	-0.010	-0.024	30.936	0.002	0.002	0.000	0.000	0.000	0.000
28	A	2040	SER	0	-0.033	-0.012	33.138	0.005	0.005	0.000	0.000	0.000	0.000
29	A	2041	HIS	0	0.012	-0.008	33.159	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	2042	ARG	1	0.845	0.917	29.671	0.009	0.009	0.000	0.000	0.000	0.000
31	A	2043	PRO	0	-0.017	-0.016	32.359	0.004	0.004	0.000	0.000	0.000	0.000
32	A	2044	LEU	0	0.013	0.012	29.099	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	2045	GLY	0	0.023	0.040	31.638	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	2046	ASN	0	0.009	0.002	33.212	0.008	0.008	0.000	0.000	0.000	0.000
35	A	2047	THR	0	0.039	0.027	27.957	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	2048	LEU	0	0.025	0.017	24.740	0.005	0.005	0.000	0.000	0.000	0.000
37	A	2049	LEU	0	-0.023	-0.011	24.529	0.000	0.000	0.000	0.000	0.000	0.000
38	A	2050	THR	0	0.023	0.012	20.980	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	2051	GLY	0	-0.007	-0.013	22.636	0.004	0.004	0.000	0.000	0.000	0.000
40	A	2052	ALA	0	0.043	0.020	23.419	0.005	0.005	0.000	0.000	0.000	0.000
41	A	2053	THR	0	0.000	0.001	25.978	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	2054	GLY	0	0.002	0.006	24.578	0.007	0.007	0.000	0.000	0.000	0.000
43	A	2055	PHE	0	-0.002	-0.008	24.510	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	2056	LEU	0	0.051	0.014	21.504	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	2057	GLY	0	0.015	0.018	25.082	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	2058	ALA	0	0.002	0.011	26.295	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	2059	TYR	0	0.066	0.012	28.238	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	2060	LEU	0	-0.030	-0.006	23.549	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	2061	ILE	0	0.009	0.004	28.268	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	2062	GLU	-1	-0.917	-0.955	31.283	0.064	0.064	0.000	0.000	0.000	0.000
51	A	2063	ALA	0	-0.007	-0.011	29.904	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	2064	LEU	0	-0.002	-0.003	28.516	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	2065	GLN	0	-0.041	-0.020	32.451	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	2066	GLY	0	-0.005	0.003	36.230	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	2067	TYR	0	-0.051	-0.019	33.579	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	2068	SER	0	-0.037	-0.033	31.857	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	2069	HIS	0	-0.121	-0.055	34.385	0.000	0.000	0.000	0.000	0.000	0.000
58	A	2070	ARG	1	0.850	0.914	35.547	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	2071	ILE	0	-0.017	-0.008	30.525	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	2072	TYR	0	0.044	0.014	30.554	0.003	0.003	0.000	0.000	0.000	0.000
61	A	2073	CYS	0	-0.031	-0.012	28.778	0.005	0.005	0.000	0.000	0.000	0.000
62	A	2074	PHE	0	0.011	0.007	23.006	0.003	0.003	0.000	0.000	0.000	0.000
63	A	2075	ILE	0	-0.067	-0.047	26.165	0.014	0.014	0.000	0.000	0.000	0.000
64	A	2076	ARG	1	0.804	0.885	21.338	-0.112	-0.112	0.000	0.000	0.000	0.000
65	A	2077	ALA	0	-0.054	-0.041	26.664	0.010	0.010	0.000	0.000	0.000	0.000
66	A	2078	ASP	-1	-0.891	-0.941	29.850	0.099	0.099	0.000	0.000	0.000	0.000
67	A	2079	ASN	0	-0.038	-0.027	32.469	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	2080	GLU	-1	-0.809	-0.902	34.290	0.053	0.053	0.000	0.000	0.000	0.000
69	A	2081	GLU	-1	-0.921	-0.938	35.935	0.063	0.063	0.000	0.000	0.000	0.000
70	A	2082	ILE	0	-0.030	-0.034	32.966	0.004	0.004	0.000	0.000	0.000	0.000
71	A	2083	ALA	0	-0.015	-0.002	31.927	0.008	0.008	0.000	0.000	0.000	0.000
72	A	2084	TRP	0	0.033	-0.003	32.968	0.007	0.007	0.000	0.000	0.000	0.000
73	A	2085	TYR	0	0.016	0.020	35.240	0.005	0.005	0.000	0.000	0.000	0.000
74	A	2086	LYS	1	0.890	0.950	29.458	-0.113	-0.113	0.000	0.000	0.000	0.000
75	A	2087	LEU	0	0.008	0.010	30.652	0.007	0.007	0.000	0.000	0.000	0.000
76	A	2088	MET	0	0.026	0.002	32.575	0.002	0.002	0.000	0.000	0.000	0.000
77	A	2089	THR	0	-0.035	-0.025	34.043	0.000	0.000	0.000	0.000	0.000	0.000
78	A	2090	ASN	0	-0.083	-0.053	28.518	0.009	0.009	0.000	0.000	0.000	0.000
79	A	2091	LEU	0	0.024	0.013	32.185	0.002	0.002	0.000	0.000	0.000	0.000
80	A	2092	ASN	0	0.037	0.008	34.389	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	2093	ASP	-1	-0.795	-0.856	33.689	0.110	0.110	0.000	0.000	0.000	0.000
82	A	2094	TYR	0	-0.079	-0.039	29.220	0.007	0.007	0.000	0.000	0.000	0.000
83	A	2095	PHE	0	0.018	0.012	32.508	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	2096	SER	0	-0.039	-0.035	37.975	0.000	0.000	0.000	0.000	0.000	0.000
85	A	2097	GLU	-1	-0.854	-0.951	41.211	0.060	0.060	0.000	0.000	0.000	0.000
86	A	2098	GLU	-1	-0.924	-0.947	42.926	0.041	0.041	0.000	0.000	0.000	0.000
87	A	2099	THR	0	0.005	0.012	39.300	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	2100	VAL	0	0.022	0.004	37.603	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	2101	GLU	-1	-0.959	-0.975	39.711	0.041	0.041	0.000	0.000	0.000	0.000
90	A	2102	MET	0	-0.013	-0.006	40.738	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	2103	MET	0	-0.052	-0.014	34.785	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	2104	LEU	0	-0.005	-0.009	37.437	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	2105	SER	0	-0.054	-0.018	39.279	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	2106	ASN	0	-0.023	-0.020	37.306	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	2107	ILE	0	-0.059	-0.029	33.593	0.001	0.001	0.000	0.000	0.000	0.000
96	A	2108	GLU	-1	-0.827	-0.899	34.340	0.030	0.030	0.000	0.000	0.000	0.000
97	A	2109	VAL	0	-0.026	-0.016	31.785	0.005	0.005	0.000	0.000	0.000	0.000
98	A	2110	ILE	0	-0.013	-0.008	29.631	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	2111	VAL	0	0.021	0.009	29.369	0.007	0.007	0.000	0.000	0.000	0.000
100	A	2112	GLY	0	0.042	0.026	27.467	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	2113	ASP	-1	-0.766	-0.883	27.157	0.084	0.084	0.000	0.000	0.000	0.000
102	A	2114	PHE	0	-0.073	-0.041	22.901	0.011	0.011	0.000	0.000	0.000	0.000
103	A	2115	GLU	-1	-0.835	-0.906	21.500	0.164	0.164	0.000	0.000	0.000	0.000
104	A	2116	CYS	0	-0.081	-0.027	23.971	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	2117	MET	0	-0.025	-0.026	18.897	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	2118	ASP	-1	-0.836	-0.921	22.202	0.080	0.080	0.000	0.000	0.000	0.000
107	A	2119	ASP	-1	-0.974	-0.951	23.883	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	2120	VAL	0	-0.037	-0.012	26.460	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	2121	VAL	0	-0.028	-0.020	28.788	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	2122	LEU	0	0.008	-0.004	28.082	0.006	0.006	0.000	0.000	0.000	0.000
111	A	2123	PRO	0	-0.038	-0.017	32.289	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	2124	GLU	-1	-0.892	-0.953	34.388	0.004	0.004	0.000	0.000	0.000	0.000
113	A	2125	ASN	0	-0.056	-0.020	31.853	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	2126	MET	0	-0.027	-0.019	28.735	0.005	0.005	0.000	0.000	0.000	0.000
115	A	2127	ASP	-1	-0.803	-0.888	29.696	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	2128	THR	0	-0.043	-0.040	26.534	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	2129	ILE	0	-0.004	0.011	22.622	0.006	0.006	0.000	0.000	0.000	0.000
118	A	2130	ILE	0	0.011	0.009	22.729	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	2131	HIS	0	-0.006	-0.023	17.095	0.011	0.011	0.000	0.000	0.000	0.000
120	A	2132	ALA	0	0.051	0.027	18.736	0.012	0.012	0.000	0.000	0.000	0.000
121	A	2133	GLY	0	0.001	0.012	19.515	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	2134	ALA	0	-0.003	-0.012	15.703	0.012	0.012	0.000	0.000	0.000	0.000
123	A	2135	ARG	1	0.879	0.934	17.074	-0.244	-0.244	0.000	0.000	0.000	0.000
124	A	2136	THR	0	0.018	0.006	17.095	0.059	0.059	0.000	0.000	0.000	0.000
125	A	2144	GLU	-1	-0.818	-0.907	10.260	0.476	0.476	0.000	0.000	0.000	0.000
126	A	2145	PHE	0	0.011	-0.011	12.857	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	2146	GLU	-1	-0.764	-0.858	6.164	2.030	2.030	0.000	0.000	0.000	0.000
128	A	2147	LYS	1	0.858	0.923	9.916	-0.432	-0.432	0.000	0.000	0.000	0.000
129	A	2148	VAL	0	0.039	0.016	11.761	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	2149	ASN	0	-0.023	-0.007	12.297	-0.093	-0.093	0.000	0.000	0.000	0.000
131	A	2150	VAL	0	0.002	0.014	8.214	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	2151	GLN	0	-0.051	-0.024	11.563	-0.074	-0.074	0.000	0.000	0.000	0.000
133	A	2152	GLY	0	0.053	0.023	14.921	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	2153	THR	0	-0.002	0.003	13.103	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	2154	VAL	0	-0.031	-0.022	13.726	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	2155	ASP	-1	-0.800	-0.883	16.320	0.033	0.033	0.000	0.000	0.000	0.000
137	A	2156	VAL	0	0.027	0.013	18.598	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	2157	ILE	0	-0.040	-0.010	15.170	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	2158	ARG	1	0.831	0.908	19.496	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	2159	LEU	0	0.012	0.007	22.016	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	2160	ALA	0	0.018	-0.010	22.072	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	2161	GLN	0	-0.022	-0.023	20.213	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	2162	GLN	0	-0.055	-0.029	24.521	0.001	0.001	0.000	0.000	0.000	0.000
144	A	2163	HIS	0	0.005	0.027	27.308	0.001	0.001	0.000	0.000	0.000	0.000
145	A	2164	HIS	0	-0.069	-0.024	27.644	0.004	0.004	0.000	0.000	0.000	0.000
146	A	2165	ALA	0	0.017	0.035	25.754	0.000	0.000	0.000	0.000	0.000	0.000
147	A	2166	ARG	1	0.726	0.845	24.827	0.014	0.014	0.000	0.000	0.000	0.000
148	A	2167	LEU	0	-0.023	-0.015	18.603	0.009	0.009	0.000	0.000	0.000	0.000
149	A	2168	ILE	0	-0.003	-0.005	20.294	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	2169	TYR	0	-0.024	-0.018	12.350	0.028	0.028	0.000	0.000	0.000	0.000
151	A	2170	VAL	0	0.008	0.007	16.836	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	2171	SER	0	-0.014	-0.037	11.401	0.070	0.070	0.000	0.000	0.000	0.000
153	A	2172	THR	0	-0.030	-0.008	11.797	0.012	0.012	0.000	0.000	0.000	0.000
154	A	2173	ILE	0	0.071	0.018	12.092	0.013	0.013	0.000	0.000	0.000	0.000
155	A	2174	SER	0	-0.013	-0.019	11.918	0.020	0.020	0.000	0.000	0.000	0.000
156	A	2175	VAL	0	-0.081	-0.035	7.432	0.160	0.160	0.000	0.000	0.000	0.000
157	A	2176	GLY	0	0.012	-0.012	7.438	-0.097	-0.097	0.000	0.000	0.000	0.000
158	A	2177	THR	0	-0.012	0.008	9.951	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	2178	TYR	0	-0.057	-0.026	10.354	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	2179	PHE	0	0.030	0.003	9.295	0.019	0.019	0.000	0.000	0.000	0.000
161	A	2180	ASP	-1	-0.810	-0.904	10.281	0.368	0.368	0.000	0.000	0.000	0.000
162	A	2181	ILE	0	-0.007	0.003	11.985	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	2182	ASP	-1	-0.930	-0.955	14.433	0.031	0.031	0.000	0.000	0.000	0.000
164	A	2183	THR	0	-0.124	-0.069	11.388	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	2184	GLU	-1	-0.908	-0.955	14.214	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	2185	ASP	-1	-0.844	-0.899	14.667	-0.131	-0.131	0.000	0.000	0.000	0.000
167	A	2186	VAL	0	0.028	0.020	13.135	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	2187	THR	0	-0.060	-0.047	14.263	0.030	0.030	0.000	0.000	0.000	0.000
169	A	2188	PHE	0	-0.019	-0.007	9.686	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	2189	SER	0	-0.015	-0.029	14.387	0.036	0.036	0.000	0.000	0.000	0.000
171	A	2190	GLU	-1	-0.784	-0.885	15.025	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	2191	ALA	0	-0.013	-0.006	16.586	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	2192	ASP	-1	-0.830	-0.876	11.799	-0.234	-0.234	0.000	0.000	0.000	0.000
174	A	2193	VAL	0	0.009	-0.006	8.100	0.037	0.037	0.000	0.000	0.000	0.000
175	A	2194	TYR	0	-0.033	-0.040	2.716	-1.916	-0.495	0.777	-0.591	-1.606	-0.006
176	A	2195	LYS	1	0.804	0.887	6.989	0.213	0.213	0.000	0.000	0.000	0.000
177	A	2196	GLY	0	0.038	0.029	5.660	0.030	0.030	0.000	0.000	0.000	0.000
178	A	2197	GLN	0	-0.007	0.012	5.887	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	2198	LEU	0	0.021	0.011	4.647	0.020	0.157	-0.001	-0.004	-0.132	0.000
180	A	2199	LEU	0	-0.037	0.001	2.368	-0.879	-0.223	1.236	-0.386	-1.506	-0.003
181	A	2200	THR	0	0.019	0.005	4.856	1.290	1.416	-0.001	-0.004	-0.121	0.000
182	A	2201	SER	0	0.010	0.010	7.254	0.032	0.032	0.000	0.000	0.000	0.000
183	A	2202	PRO	0	0.039	0.015	7.844	0.198	0.198	0.000	0.000	0.000	0.000
184	A	2203	TYR	0	-0.001	0.001	8.516	-0.113	-0.113	0.000	0.000	0.000	0.000
185	A	2204	THR	0	0.038	0.012	8.309	0.036	0.036	0.000	0.000	0.000	0.000
186	A	2205	ARG	1	0.826	0.888	2.734	-4.965	-4.087	0.228	-0.200	-0.907	0.000
187	A	2206	SER	0	0.007	-0.005	5.209	-0.283	-0.283	0.000	0.000	0.000	0.000
188	A	2207	LYS	1	0.824	0.927	7.720	-0.469	-0.469	0.000	0.000	0.000	0.000
189	A	2208	PHE	0	0.070	0.029	2.483	-1.155	-0.608	1.514	-0.501	-1.560	-0.003
190	A	2209	TYR	0	-0.025	-0.014	2.489	-2.129	-0.573	2.039	-1.031	-2.564	-0.008
191	A	2210	SER	0	-0.029	-0.028	6.611	-0.136	-0.136	0.000	0.000	0.000	0.000
192	A	2211	GLU	-1	-0.739	-0.820	8.828	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	2212	LEU	0	0.002	-0.001	4.833	-0.084	-0.084	0.000	0.000	0.000	0.000
194	A	2213	LYS	1	0.904	0.967	9.139	0.172	0.172	0.000	0.000	0.000	0.000
195	A	2214	VAL	0	0.059	0.019	11.800	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	2215	LEU	0	-0.010	-0.006	10.681	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	2216	GLU	-1	-0.773	-0.877	12.746	-0.337	-0.337	0.000	0.000	0.000	0.000
198	A	2217	ALA	0	-0.025	-0.005	14.450	0.015	0.015	0.000	0.000	0.000	0.000
199	A	2218	VAL	0	-0.049	-0.014	16.997	0.011	0.011	0.000	0.000	0.000	0.000
200	A	2219	ASN	0	-0.136	-0.081	16.222	0.022	0.022	0.000	0.000	0.000	0.000
201	A	2220	ASN	0	-0.096	-0.054	17.584	0.015	0.015	0.000	0.000	0.000	0.000
202	A	2221	GLY	0	-0.016	-0.003	20.517	0.014	0.014	0.000	0.000	0.000	0.000
203	A	2222	LEU	0	-0.020	-0.005	19.603	0.013	0.013	0.000	0.000	0.000	0.000
204	A	2223	ASP	-1	-0.756	-0.853	21.984	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	2224	GLY	0	-0.007	-0.011	19.907	0.015	0.015	0.000	0.000	0.000	0.000
206	A	2225	ARG	1	0.784	0.883	18.714	0.028	0.028	0.000	0.000	0.000	0.000
207	A	2226	ILE	0	-0.020	0.001	12.682	0.020	0.020	0.000	0.000	0.000	0.000
208	A	2227	VAL	0	0.003	-0.010	16.464	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	2228	ARG	1	0.731	0.834	10.709	0.068	0.068	0.000	0.000	0.000	0.000
210	A	2229	VAL	0	0.016	0.009	15.816	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	2230	GLY	0	0.030	0.001	16.794	0.027	0.027	0.000	0.000	0.000	0.000
212	A	2231	ASN	0	-0.061	-0.038	19.085	0.042	0.042	0.000	0.000	0.000	0.000
213	A	2232	LEU	0	-0.015	-0.005	20.499	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	2233	THR	0	-0.031	-0.008	22.864	0.009	0.009	0.000	0.000	0.000	0.000
215	A	2234	SER	0	-0.032	-0.040	26.446	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	2235	PRO	0	-0.010	0.010	29.777	0.001	0.001	0.000	0.000	0.000	0.000
217	A	2236	TYR	0	-0.052	-0.041	31.415	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	2237	ASN	0	-0.064	-0.045	33.376	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	2238	GLY	0	0.072	0.030	35.195	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	2239	ARG	1	0.791	0.891	35.713	-0.079	-0.079	0.000	0.000	0.000	0.000
221	A	2240	TRP	0	0.031	-0.002	33.828	0.005	0.005	0.000	0.000	0.000	0.000
222	A	2241	HIS	0	-0.052	-0.017	32.561	0.011	0.011	0.000	0.000	0.000	0.000
223	A	2242	MET	0	0.034	0.025	25.927	0.006	0.006	0.000	0.000	0.000	0.000
224	A	2243	ARG	1	0.862	0.933	28.620	-0.119	-0.119	0.000	0.000	0.000	0.000
225	A	2244	ASN	0	-0.003	-0.013	25.390	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	2245	ILE	0	0.069	0.044	26.177	0.021	0.021	0.000	0.000	0.000	0.000
227	A	2246	LYS	1	0.810	0.902	27.097	-0.147	-0.147	0.000	0.000	0.000	0.000
228	A	2247	THR	0	-0.032	-0.018	23.463	0.006	0.006	0.000	0.000	0.000	0.000
229	A	2248	ASN	0	0.021	0.030	22.437	0.031	0.031	0.000	0.000	0.000	0.000
230	A	2249	ARG	1	0.981	0.989	16.509	-0.514	-0.514	0.000	0.000	0.000	0.000
231	A	2250	PHE	0	0.047	0.031	21.649	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	2251	SER	0	0.015	-0.019	23.120	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	2252	MET	0	-0.030	-0.009	22.697	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	2253	VAL	0	0.053	0.037	22.839	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	2254	MET	0	-0.026	-0.012	25.564	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	2255	ASN	0	-0.019	-0.021	28.521	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	2256	ASP	-1	-0.735	-0.860	28.355	0.195	0.195	0.000	0.000	0.000	0.000
238	A	2257	LEU	0	0.012	-0.003	27.028	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	2258	LEU	0	-0.047	-0.014	31.118	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	2259	GLN	0	-0.052	-0.026	33.745	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	2260	LEU	0	0.000	0.019	31.034	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	2261	ASP	-1	-0.827	-0.910	35.230	0.090	0.090	0.000	0.000	0.000	0.000
243	A	2262	CYS	0	-0.072	-0.024	35.768	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	2263	ILE	0	-0.004	-0.006	28.831	0.007	0.007	0.000	0.000	0.000	0.000
245	A	2264	GLY	0	0.056	0.030	29.308	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	2265	VAL	0	-0.031	-0.026	28.412	0.005	0.005	0.000	0.000	0.000	0.000
247	A	2266	SER	0	0.065	0.015	24.006	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	2267	MET	0	-0.055	-0.007	22.396	0.010	0.010	0.000	0.000	0.000	0.000
249	A	2268	ALA	0	-0.056	-0.039	26.015	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	2269	GLU	-1	-0.879	-0.949	25.627	0.131	0.131	0.000	0.000	0.000	0.000
251	A	2270	MET	0	-0.016	0.025	20.188	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	2271	PRO	0	-0.008	0.003	20.976	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	2272	VAL	0	0.026	0.003	22.417	0.023	0.023	0.000	0.000	0.000	0.000
254	A	2273	ASP	-1	-0.832	-0.907	21.094	0.149	0.149	0.000	0.000	0.000	0.000
255	A	2274	PHE	0	0.073	0.019	24.359	0.014	0.014	0.000	0.000	0.000	0.000
256	A	2275	SER	0	0.010	-0.015	22.609	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	2276	PHE	0	-0.005	-0.003	24.666	0.009	0.009	0.000	0.000	0.000	0.000
258	A	2277	VAL	0	0.016	0.031	25.507	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	2278	ASP	-1	-0.701	-0.846	26.914	0.083	0.083	0.000	0.000	0.000	0.000
260	A	2279	THR	0	-0.058	-0.052	27.918	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	2280	THR	0	-0.060	-0.047	22.452	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	2281	ALA	0	-0.014	-0.009	25.348	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	2282	ARG	0	0.020	0.020	26.807	0.000	0.000	0.000	0.000	0.000	0.000
264	A	2283	GLN	0	0.052	0.005	26.075	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	2284	ILE	0	-0.032	-0.012	21.807	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	2285	VAL	0	0.012	0.002	25.094	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	2286	ALA	0	0.007	0.014	28.334	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	2287	LEU	0	-0.023	-0.017	22.452	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	2288	ALA	0	-0.033	-0.018	25.836	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	2289	GLN	0	-0.021	-0.005	26.751	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	2290	VAL	0	0.021	0.030	27.877	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	2291	ASN	0	-0.013	0.001	28.402	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	2292	THR	0	0.020	0.041	25.836	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	2293	PRO	0	0.032	0.010	25.216	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2294	GLN	0	-0.027	-0.022	20.797	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	2295	ILE	0	0.024	0.017	16.354	0.005	0.005	0.000	0.000	0.000	0.000
277	A	2296	ILE	0	-0.014	-0.006	12.877	0.014	0.014	0.000	0.000	0.000	0.000
278	A	2297	TYR	0	0.022	0.001	17.075	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	2298	HIS	0	-0.022	-0.021	15.379	0.014	0.014	0.000	0.000	0.000	0.000
280	A	2299	VAL	0	0.001	0.009	19.040	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	2300	LEU	0	-0.020	-0.013	18.065	0.020	0.020	0.000	0.000	0.000	0.000
282	A	2301	SER	0	0.023	0.017	21.886	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	2302	PRO	0	-0.006	0.003	23.858	0.008	0.008	0.000	0.000	0.000	0.000
284	A	2303	ASN	0	-0.041	-0.018	25.531	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	2304	LYS	1	0.871	0.936	20.396	-0.109	-0.109	0.000	0.000	0.000	0.000
286	A	2305	MET	0	-0.026	-0.009	26.169	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	2306	PRO	0	0.035	0.024	26.866	0.012	0.012	0.000	0.000	0.000	0.000
288	A	2307	VAL	0	0.055	0.018	25.634	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	2308	LYS	1	0.846	0.914	28.507	-0.101	-0.101	0.000	0.000	0.000	0.000
290	A	2309	SER	0	-0.062	-0.014	31.447	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	2310	LEU	0	0.019	-0.004	29.035	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	2311	LEU	0	0.015	0.003	31.989	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	2312	GLU	-1	-0.784	-0.861	33.916	0.071	0.071	0.000	0.000	0.000	0.000
294	A	2313	CYS	0	-0.021	-0.015	35.200	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	2314	VAL	0	-0.050	-0.019	34.727	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	2315	LYS	1	0.832	0.913	36.694	-0.111	-0.111	0.000	0.000	0.000	0.000
297	A	2316	ARG	1	0.673	0.832	39.400	-0.077	-0.077	0.000	0.000	0.000	0.000
298	A	2317	LYS	1	0.866	0.921	40.841	-0.091	-0.091	0.000	0.000	0.000	0.000
299	A	2318	GLU	-1	-0.792	-0.869	38.166	0.090	0.090	0.000	0.000	0.000	0.000
300	A	2319	ILE	0	-0.056	-0.021	34.636	0.000	0.000	0.000	0.000	0.000	0.000
301	A	2320	GLU	-1	-0.853	-0.940	36.961	0.087	0.087	0.000	0.000	0.000	0.000
302	A	2321	LEU	0	-0.030	-0.012	31.962	0.008	0.008	0.000	0.000	0.000	0.000
303	A	2322	VAL	0	0.014	0.020	32.786	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	2323	SER	0	0.027	-0.006	32.311	0.009	0.009	0.000	0.000	0.000	0.000
305	A	2324	ASP	-1	-0.815	-0.913	25.764	0.214	0.214	0.000	0.000	0.000	0.000
306	A	2325	GLU	-1	-0.851	-0.917	29.002	0.186	0.186	0.000	0.000	0.000	0.000
307	A	2326	SER	0	-0.067	-0.028	30.473	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	2327	PHE	0	0.049	0.011	27.052	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	2328	ASN	0	0.004	-0.004	27.128	0.016	0.016	0.000	0.000	0.000	0.000
310	A	2329	GLU	-1	-0.829	-0.889	29.086	0.135	0.135	0.000	0.000	0.000	0.000
311	A	2330	ILE	0	-0.053	-0.035	32.522	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	2331	LEU	0	0.016	0.002	26.853	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	2332	GLN	0	-0.020	-0.015	28.539	0.016	0.016	0.000	0.000	0.000	0.000
314	A	2333	LYS	1	0.743	0.854	30.787	-0.134	-0.134	0.000	0.000	0.000	0.000
315	A	2334	GLN	0	-0.071	-0.056	32.963	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	2335	ASP	-1	-0.859	-0.902	30.485	0.185	0.185	0.000	0.000	0.000	0.000
317	A	2336	MET	0	-0.023	0.028	28.571	0.007	0.007	0.000	0.000	0.000	0.000
318	A	2337	TYR	0	-0.038	-0.045	24.417	0.016	0.016	0.000	0.000	0.000	0.000
319	A	2338	GLU	-1	-0.907	-0.956	22.612	0.347	0.347	0.000	0.000	0.000	0.000
320	A	2339	THR	0	-0.028	-0.038	22.274	0.027	0.027	0.000	0.000	0.000	0.000
321	A	2340	ILE	0	0.014	0.025	23.198	0.007	0.007	0.000	0.000	0.000	0.000
322	A	2341	GLY	0	0.019	0.014	20.021	0.018	0.018	0.000	0.000	0.000	0.000
323	A	2342	LEU	0	-0.083	-0.054	18.355	0.060	0.060	0.000	0.000	0.000	0.000
324	A	2343	THR	0	0.014	-0.016	19.324	0.006	0.006	0.000	0.000	0.000	0.000
325	A	2344	SER	0	-0.027	-0.021	19.095	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	2345	VAL	0	-0.092	-0.038	14.348	0.038	0.038	0.000	0.000	0.000	0.000
327	A	2346	ASP	-1	-0.794	-0.907	15.530	0.411	0.411	0.000	0.000	0.000	0.000
328	A	2347	ARG	1	0.747	0.868	18.079	-0.322	-0.322	0.000	0.000	0.000	0.000
329	A	2348	GLU	-1	-0.803	-0.883	16.457	0.324	0.324	0.000	0.000	0.000	0.000
330	A	2349	GLN	0	-0.083	-0.052	10.929	0.274	0.274	0.000	0.000	0.000	0.000
331	A	2350	GLN	0	0.003	0.008	13.742	-0.069	-0.069	0.000	0.000	0.000	0.000
332	A	2351	LEU	0	-0.050	-0.026	13.868	0.039	0.039	0.000	0.000	0.000	0.000
333	A	2352	ALA	0	0.001	0.007	13.136	-0.038	-0.038	0.000	0.000	0.000	0.000
334	A	2353	MET	0	-0.043	-0.014	15.181	0.013	0.013	0.000	0.000	0.000	0.000
335	A	2354	ILE	0	-0.028	-0.028	14.730	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	2355	ASP	-1	-0.816	-0.879	17.933	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	2356	THR	0	0.011	-0.008	19.044	0.006	0.006	0.000	0.000	0.000	0.000
338	A	2357	THR	0	-0.027	-0.031	21.576	0.003	0.003	0.000	0.000	0.000	0.000
339	A	2358	LEU	0	-0.033	-0.003	22.021	0.002	0.002	0.000	0.000	0.000	0.000
340	A	2359	THR	0	0.041	-0.023	21.332	0.002	0.002	0.000	0.000	0.000	0.000
341	A	2360	LEU	0	-0.010	0.005	23.888	0.004	0.004	0.000	0.000	0.000	0.000
342	A	2361	LYS	1	0.859	0.941	26.846	0.018	0.018	0.000	0.000	0.000	0.000
343	A	2362	ILE	0	0.023	-0.003	24.621	0.000	0.000	0.000	0.000	0.000	0.000
344	A	2363	MET	0	-0.009	0.008	25.179	0.000	0.000	0.000	0.000	0.000	0.000
345	A	2364	ASN	0	-0.036	-0.032	29.201	0.003	0.003	0.000	0.000	0.000	0.000
346	A	2365	HIS	0	-0.012	0.002	31.646	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	2366	ILE	0	0.012	0.024	29.021	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	2367	SER	0	-0.043	-0.018	33.151	0.004	0.004	0.000	0.000	0.000	0.000
349	A	2368	GLU	-1	-0.820	-0.895	30.356	0.040	0.040	0.000	0.000	0.000	0.000
350	A	2369	LYS	1	0.827	0.893	31.303	-0.024	-0.024	0.000	0.000	0.000	0.000
351	A	2370	TRP	0	0.022	0.021	24.514	0.006	0.006	0.000	0.000	0.000	0.000
352	A	2371	PRO	0	-0.014	0.017	30.468	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	2372	THR	0	-0.011	-0.014	32.358	0.004	0.004	0.000	0.000	0.000	0.000
354	A	2373	ILE	0	0.044	0.045	30.629	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	2374	THR	0	0.011	-0.003	34.087	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	2375	ASN	0	0.010	-0.016	36.657	0.003	0.003	0.000	0.000	0.000	0.000
357	A	2376	ASN	0	0.017	0.009	38.643	0.005	0.005	0.000	0.000	0.000	0.000
358	A	2377	TRP	0	0.001	0.008	30.266	0.004	0.004	0.000	0.000	0.000	0.000
359	A	2378	LEU	0	0.053	0.013	31.784	0.005	0.005	0.000	0.000	0.000	0.000
360	A	2379	TYR	0	0.026	0.011	35.239	0.005	0.005	0.000	0.000	0.000	0.000
361	A	2380	HIS	0	-0.050	-0.032	38.068	0.002	0.002	0.000	0.000	0.000	0.000
362	A	2381	TRP	0	0.018	0.022	28.743	0.001	0.001	0.000	0.000	0.000	0.000
363	A	2382	ALA	0	0.025	0.004	34.170	0.007	0.007	0.000	0.000	0.000	0.000
364	A	2383	GLN	0	0.006	0.002	35.147	0.007	0.007	0.000	0.000	0.000	0.000
365	A	2384	TYR	0	0.002	0.014	31.820	0.003	0.003	0.000	0.000	0.000	0.000
366	A	2385	ILE	0	-0.003	0.011	29.275	0.003	0.003	0.000	0.000	0.000	0.000
367	A	2386	LYS	1	0.829	0.924	33.480	-0.129	-0.129	0.000	0.000	0.000	0.000
368	A	2387	THR	0	-0.031	-0.028	35.852	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	2388	ILE	0	-0.050	-0.014	32.638	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2389	PHE	0	-0.013	-0.011	28.031	0.008	0.008	0.000	0.000	0.000	0.000
371	A	2390	ASN	0	-0.042	-0.008	34.114	-0.004	-0.004	0.000	0.000	0.000	0.000

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