FMO DATABASE

FMODB ID: 723YK

Calculation Name: 3SBG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SBG

Chain ID: A

ChEMBL ID:

UniProt ID: P33334

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	497
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9821422.924881
FMO2-HF: Nuclear repulsion	9624052.559834
FMO2-HF: Total energy	-197370.365047
FMO2-MP2: Total energy	-197949.280491

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:1833:GLY)

Summations of interaction energy for fragment #1(A:1833:GLY)

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.
0.547	2.049	-0.009	-0.808	-0.684	0.003

Interaction energy analysis for fragmet #1(A:1833:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.006

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	1835	MET	0	0.008	0.015	3.797	-1.751	-0.560	-0.010	-0.679	-0.502	0.003
4	A	1836	ASN	0	0.039	-0.004	6.703	0.287	0.287	0.000	0.000	0.000	0.000
5	A	1837	SER	0	-0.015	-0.034	9.353	-0.094	-0.094	0.000	0.000	0.000	0.000
6	A	1838	SER	0	0.008	0.024	8.816	0.061	0.061	0.000	0.000	0.000	0.000
7	A	1839	ASN	0	0.007	-0.004	5.019	0.204	0.204	0.000	0.000	0.000	0.000
8	A	1840	TYR	0	0.028	0.014	8.958	-0.073	-0.073	0.000	0.000	0.000	0.000
9	A	1841	ALA	0	0.040	0.022	11.845	0.023	0.023	0.000	0.000	0.000	0.000
10	A	1842	GLU	-1	-0.847	-0.935	7.276	-1.289	-1.289	0.000	0.000	0.000	0.000
11	A	1843	LEU	0	-0.034	-0.020	11.545	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	1844	PHE	0	-0.001	0.012	13.012	0.037	0.037	0.000	0.000	0.000	0.000
13	A	1845	ASN	0	0.053	0.052	11.989	0.052	0.052	0.000	0.000	0.000	0.000
14	A	1846	ASN	0	-0.016	-0.027	16.117	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	1847	ASP	-1	-0.764	-0.863	13.376	-0.462	-0.462	0.000	0.000	0.000	0.000
16	A	1848	ILE	0	-0.004	0.024	14.804	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	1849	LYS	1	0.846	0.924	10.998	0.536	0.536	0.000	0.000	0.000	0.000
18	A	1850	LEU	0	-0.004	-0.002	13.929	0.057	0.057	0.000	0.000	0.000	0.000
19	A	1851	PHE	0	0.017	0.002	12.575	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	1852	VAL	0	0.028	0.012	14.984	0.042	0.042	0.000	0.000	0.000	0.000
21	A	1853	ASP	-1	-0.777	-0.838	16.181	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	1854	ASP	-1	-0.768	-0.869	18.675	0.003	0.003	0.000	0.000	0.000	0.000
23	A	1855	THR	0	-0.109	-0.093	20.810	0.017	0.017	0.000	0.000	0.000	0.000
24	A	1856	ASN	0	-0.015	-0.017	22.956	0.014	0.014	0.000	0.000	0.000	0.000
25	A	1857	VAL	0	0.017	0.041	23.036	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	1858	TYR	0	-0.015	-0.023	26.061	0.002	0.002	0.000	0.000	0.000	0.000
27	A	1859	ARG	1	0.927	0.962	28.392	0.028	0.028	0.000	0.000	0.000	0.000
28	A	1860	VAL	0	-0.002	-0.005	31.131	0.000	0.000	0.000	0.000	0.000	0.000
29	A	1861	THR	0	0.002	0.008	34.662	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	1862	VAL	0	0.033	0.011	37.848	0.001	0.001	0.000	0.000	0.000	0.000
31	A	1863	HIS	0	0.012	0.010	40.614	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	1864	LYS	1	0.932	0.964	43.357	0.000	0.000	0.000	0.000	0.000	0.000
33	A	1865	THR	0	-0.034	-0.024	45.670	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	1866	PHE	0	0.023	0.005	48.119	0.000	0.000	0.000	0.000	0.000	0.000
35	A	1867	GLU	-1	-0.867	-0.913	50.533	0.005	0.005	0.000	0.000	0.000	0.000
36	A	1868	GLY	0	0.003	-0.001	51.390	0.000	0.000	0.000	0.000	0.000	0.000
37	A	1869	ASN	0	-0.035	-0.020	48.480	0.001	0.001	0.000	0.000	0.000	0.000
38	A	1870	VAL	0	-0.010	-0.005	43.987	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	1871	ALA	0	0.027	0.012	42.573	0.002	0.002	0.000	0.000	0.000	0.000
40	A	1872	THR	0	-0.035	-0.020	37.265	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	1873	LYS	1	0.906	0.966	38.785	0.004	0.004	0.000	0.000	0.000	0.000
42	A	1874	ALA	0	0.017	-0.002	34.399	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1875	ILE	0	-0.042	-0.030	33.951	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	1876	ASN	0	0.015	-0.002	33.252	0.003	0.003	0.000	0.000	0.000	0.000
45	A	1877	GLY	0	0.036	0.034	29.254	0.001	0.001	0.000	0.000	0.000	0.000
46	A	1878	CYS	0	-0.050	-0.045	26.181	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	1879	ILE	0	-0.026	0.007	21.236	0.003	0.003	0.000	0.000	0.000	0.000
48	A	1880	PHE	0	0.017	0.010	20.182	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	1881	THR	0	0.036	0.017	18.640	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	1882	LEU	0	-0.016	0.006	18.783	0.011	0.011	0.000	0.000	0.000	0.000
51	A	1883	ASN	0	0.083	0.051	17.924	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	1884	PRO	0	-0.008	0.008	15.217	0.030	0.030	0.000	0.000	0.000	0.000
53	A	1885	LYS	1	0.892	0.960	18.115	0.279	0.279	0.000	0.000	0.000	0.000
54	A	1886	THR	0	0.010	-0.003	19.756	0.013	0.013	0.000	0.000	0.000	0.000
55	A	1887	GLY	0	0.050	0.029	21.973	0.017	0.017	0.000	0.000	0.000	0.000
56	A	1888	HIS	0	-0.061	-0.030	23.436	0.016	0.016	0.000	0.000	0.000	0.000
57	A	1889	LEU	0	0.007	-0.004	22.680	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	1890	PHE	0	0.021	-0.018	22.275	0.012	0.012	0.000	0.000	0.000	0.000
59	A	1891	LEU	0	0.027	0.007	24.072	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1892	LYS	1	0.835	0.901	25.385	0.059	0.059	0.000	0.000	0.000	0.000
61	A	1893	ILE	0	0.017	0.004	27.088	0.004	0.004	0.000	0.000	0.000	0.000
62	A	1894	ILE	0	-0.045	-0.029	26.503	0.002	0.002	0.000	0.000	0.000	0.000
63	A	1895	HIS	0	0.094	0.070	30.156	0.004	0.004	0.000	0.000	0.000	0.000
64	A	1896	THR	0	0.017	0.001	33.150	0.002	0.002	0.000	0.000	0.000	0.000
65	A	1897	SER	0	-0.017	-0.026	35.250	0.003	0.003	0.000	0.000	0.000	0.000
66	A	1898	VAL	0	0.010	0.007	30.445	0.002	0.002	0.000	0.000	0.000	0.000
67	A	1899	TRP	0	-0.043	-0.029	27.287	0.006	0.006	0.000	0.000	0.000	0.000
68	A	1900	ALA	0	0.030	0.006	33.894	0.003	0.003	0.000	0.000	0.000	0.000
69	A	1901	GLY	0	-0.010	0.007	37.072	0.001	0.001	0.000	0.000	0.000	0.000
70	A	1902	GLN	0	-0.030	0.005	32.384	0.006	0.006	0.000	0.000	0.000	0.000
71	A	1903	LYS	1	0.953	0.962	33.472	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	1904	ARG	1	0.887	0.933	28.852	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	1905	LEU	0	0.104	0.056	29.064	0.003	0.003	0.000	0.000	0.000	0.000
74	A	1906	SER	0	0.042	0.019	26.286	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	1907	GLN	0	0.011	0.014	24.272	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	1908	LEU	0	0.029	0.013	23.897	0.003	0.003	0.000	0.000	0.000	0.000
77	A	1909	ALA	0	0.036	0.018	24.893	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	1910	LYS	1	0.870	0.935	18.642	-0.104	-0.104	0.000	0.000	0.000	0.000
79	A	1911	TRP	0	0.023	0.007	19.664	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	1912	LYS	1	0.801	0.896	22.266	0.015	0.015	0.000	0.000	0.000	0.000
81	A	1913	THR	0	0.026	-0.011	19.510	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	1914	ALA	0	-0.020	0.004	18.445	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	1915	GLU	-1	-0.830	-0.890	19.559	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	1916	GLU	-1	-0.776	-0.887	22.754	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	1917	VAL	0	-0.007	-0.004	17.024	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	1918	SER	0	0.014	0.004	19.387	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	1919	ALA	0	-0.038	-0.024	20.231	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	1920	LEU	0	-0.008	0.009	21.184	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	1921	VAL	0	0.041	0.032	17.411	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	1922	ARG	1	0.739	0.827	20.207	0.077	0.077	0.000	0.000	0.000	0.000
91	A	1923	SER	0	-0.096	-0.055	23.151	0.008	0.008	0.000	0.000	0.000	0.000
92	A	1924	LEU	0	-0.015	0.005	21.039	0.003	0.003	0.000	0.000	0.000	0.000
93	A	1925	PRO	0	0.046	0.017	24.110	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	1926	LYS	1	0.951	0.958	22.349	0.101	0.101	0.000	0.000	0.000	0.000
95	A	1927	GLU	-1	-1.001	-0.987	21.390	-0.148	-0.148	0.000	0.000	0.000	0.000
96	A	1928	GLU	-1	-0.914	-0.973	21.699	-0.156	-0.156	0.000	0.000	0.000	0.000
97	A	1929	GLN	0	-0.085	-0.035	18.637	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	1930	PRO	0	-0.027	-0.011	14.559	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	1931	LYS	1	0.841	0.892	11.897	0.478	0.478	0.000	0.000	0.000	0.000
100	A	1932	GLN	0	-0.002	0.005	8.005	-0.196	-0.196	0.000	0.000	0.000	0.000
101	A	1933	ILE	0	0.021	0.004	10.483	0.073	0.073	0.000	0.000	0.000	0.000
102	A	1934	ILE	0	-0.011	0.000	9.235	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	1935	VAL	0	0.006	0.008	10.741	0.090	0.090	0.000	0.000	0.000	0.000
104	A	1936	THR	0	-0.035	-0.049	12.001	0.004	0.004	0.000	0.000	0.000	0.000
105	A	1937	ARG	1	0.798	0.864	14.641	0.033	0.033	0.000	0.000	0.000	0.000
106	A	1938	LYS	1	0.908	0.922	9.606	-0.503	-0.503	0.000	0.000	0.000	0.000
107	A	1939	ALA	0	-0.006	-0.002	13.373	0.023	0.023	0.000	0.000	0.000	0.000
108	A	1940	MET	0	-0.016	0.003	15.010	0.004	0.004	0.000	0.000	0.000	0.000
109	A	1941	LEU	0	0.013	0.021	8.661	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	1942	ASP	-1	-0.868	-0.933	12.359	0.277	0.277	0.000	0.000	0.000	0.000
111	A	1943	PRO	0	-0.059	-0.033	14.328	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	1944	LEU	0	0.040	-0.001	13.283	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	1945	GLU	-1	-0.887	-0.939	10.080	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	1946	VAL	0	-0.035	-0.022	13.718	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	1947	HIS	0	-0.034	-0.023	17.158	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	1948	MET	0	-0.051	-0.010	14.551	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	1949	LEU	0	0.059	0.047	14.736	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	1950	ASP	-1	-0.899	-0.900	16.498	-0.086	-0.086	0.000	0.000	0.000	0.000
119	A	1951	PHE	0	-0.020	-0.031	15.707	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	1952	PRO	0	0.062	0.047	12.986	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	1953	ASN	0	-0.083	-0.056	11.571	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	1954	ILE	0	-0.041	-0.007	12.336	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	1955	ALA	0	0.014	0.023	6.783	0.018	0.018	0.000	0.000	0.000	0.000
124	A	1956	ILE	0	0.060	0.018	8.234	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	1957	ARG	1	0.785	0.889	3.721	3.252	3.563	0.001	-0.129	-0.182	0.000
126	A	1958	PRO	0	0.024	0.024	5.081	0.138	0.138	0.000	0.000	0.000	0.000
127	A	1959	THR	0	0.036	-0.013	7.409	-0.466	-0.466	0.000	0.000	0.000	0.000
128	A	1960	GLU	-1	-0.887	-0.924	7.362	0.682	0.682	0.000	0.000	0.000	0.000
129	A	1961	LEU	0	0.018	0.040	10.051	0.027	0.027	0.000	0.000	0.000	0.000
130	A	1962	ARG	1	0.776	0.871	12.149	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	1963	LEU	0	0.041	0.025	14.333	0.018	0.018	0.000	0.000	0.000	0.000
132	A	1964	PRO	0	-0.040	-0.009	17.560	0.022	0.022	0.000	0.000	0.000	0.000
133	A	1965	PHE	0	0.050	0.016	16.834	0.007	0.007	0.000	0.000	0.000	0.000
134	A	1966	SER	0	0.032	0.018	21.362	0.007	0.007	0.000	0.000	0.000	0.000
135	A	1967	ALA	0	-0.048	-0.002	23.345	0.009	0.009	0.000	0.000	0.000	0.000
136	A	1968	ALA	0	0.037	0.022	24.520	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	1969	MET	0	-0.042	-0.031	26.466	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	1970	SER	0	0.010	0.010	29.377	0.002	0.002	0.000	0.000	0.000	0.000
139	A	1971	ILE	0	0.006	0.015	27.991	0.003	0.003	0.000	0.000	0.000	0.000
140	A	1972	ASP	-1	-0.789	-0.897	31.904	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	1973	LYS	1	0.864	0.937	34.511	0.056	0.056	0.000	0.000	0.000	0.000
142	A	1974	LEU	0	-0.029	-0.004	28.117	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1975	SER	0	0.008	-0.038	32.202	0.004	0.004	0.000	0.000	0.000	0.000
144	A	1976	ASP	-1	-0.832	-0.886	33.538	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	1977	VAL	0	0.005	0.010	32.802	0.003	0.003	0.000	0.000	0.000	0.000
146	A	1978	VAL	0	-0.005	0.004	30.544	0.002	0.002	0.000	0.000	0.000	0.000
147	A	1979	MET	0	-0.046	-0.020	33.730	0.004	0.004	0.000	0.000	0.000	0.000
148	A	1980	LYS	1	0.781	0.861	36.957	0.034	0.034	0.000	0.000	0.000	0.000
149	A	1981	ALA	0	-0.033	0.007	35.150	0.001	0.001	0.000	0.000	0.000	0.000
150	A	1982	THR	0	0.012	-0.005	37.204	0.003	0.003	0.000	0.000	0.000	0.000
151	A	1983	GLU	-1	-0.985	-0.988	37.482	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	1984	PRO	0	-0.054	-0.033	32.404	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	1985	GLN	0	0.039	0.022	32.326	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	1986	MET	0	-0.050	-0.017	24.783	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1987	VAL	0	0.002	0.014	29.598	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1988	LEU	0	0.000	0.003	26.839	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	1989	PHE	0	0.031	0.004	28.032	0.008	0.008	0.000	0.000	0.000	0.000
158	A	1990	ASN	0	-0.022	-0.004	27.194	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	1991	ILE	0	0.023	0.008	23.743	0.008	0.008	0.000	0.000	0.000	0.000
160	A	1992	TYR	0	-0.019	-0.025	20.565	0.002	0.002	0.000	0.000	0.000	0.000
161	A	1993	ASP	-1	-0.723	-0.849	27.491	-0.077	-0.077	0.000	0.000	0.000	0.000
162	A	1994	ASP	-1	-0.819	-0.919	30.934	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	1995	TRP	0	0.046	0.014	25.922	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	1996	LEU	0	-0.049	-0.002	24.572	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1997	ASP	-1	-0.894	-0.934	28.569	-0.097	-0.097	0.000	0.000	0.000	0.000
166	A	1998	ARG	1	0.768	0.861	31.318	0.072	0.072	0.000	0.000	0.000	0.000
167	A	1999	ILE	0	0.029	0.041	26.487	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	2000	SER	0	0.015	-0.004	23.200	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	2001	SER	0	0.009	-0.020	20.660	0.003	0.003	0.000	0.000	0.000	0.000
170	A	2002	TYR	0	0.028	0.017	17.062	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	2003	THR	0	0.033	0.003	20.198	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	2004	ALA	0	0.023	0.023	23.324	0.010	0.010	0.000	0.000	0.000	0.000
173	A	2005	PHE	0	0.018	-0.004	16.390	0.001	0.001	0.000	0.000	0.000	0.000
174	A	2006	SER	0	-0.036	-0.020	20.796	0.002	0.002	0.000	0.000	0.000	0.000
175	A	2007	ARG	1	0.922	0.964	21.733	0.104	0.104	0.000	0.000	0.000	0.000
176	A	2008	LEU	0	-0.003	0.006	21.519	0.010	0.010	0.000	0.000	0.000	0.000
177	A	2009	THR	0	-0.067	-0.048	18.501	0.012	0.012	0.000	0.000	0.000	0.000
178	A	2010	LEU	0	0.012	0.017	21.937	0.012	0.012	0.000	0.000	0.000	0.000
179	A	2011	LEU	0	0.031	0.020	24.658	0.012	0.012	0.000	0.000	0.000	0.000
180	A	2012	LEU	0	-0.008	-0.015	22.693	0.008	0.008	0.000	0.000	0.000	0.000
181	A	2013	ARG	1	0.830	0.894	19.202	0.085	0.085	0.000	0.000	0.000	0.000
182	A	2014	ALA	0	0.042	0.032	24.621	0.011	0.011	0.000	0.000	0.000	0.000
183	A	2015	LEU	0	-0.018	-0.018	28.272	0.007	0.007	0.000	0.000	0.000	0.000
184	A	2016	LYS	1	0.842	0.917	21.376	0.042	0.042	0.000	0.000	0.000	0.000
185	A	2017	THR	0	-0.116	-0.047	27.062	0.009	0.009	0.000	0.000	0.000	0.000
186	A	2018	ASN	0	-0.008	-0.008	28.915	0.005	0.005	0.000	0.000	0.000	0.000
187	A	2019	GLU	-1	-0.785	-0.878	32.258	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	2020	GLU	-1	-0.937	-0.963	33.238	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	2021	SER	0	0.016	-0.009	35.371	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	2022	ALA	0	-0.001	0.000	31.775	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	2023	LYS	1	0.828	0.894	33.735	0.035	0.035	0.000	0.000	0.000	0.000
192	A	2024	MET	0	0.003	0.002	35.973	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	2025	ILE	0	-0.031	0.006	34.269	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2026	LEU	0	-0.063	-0.036	32.143	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	2027	LEU	0	-0.048	-0.025	36.573	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	2028	SER	0	0.002	0.007	40.010	0.004	0.004	0.000	0.000	0.000	0.000
197	A	2029	ASP	-1	-0.842	-0.923	42.633	-0.037	-0.037	0.000	0.000	0.000	0.000
198	A	2030	PRO	0	0.002	0.012	44.277	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	2031	THR	0	-0.124	-0.079	45.590	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	2032	ILE	0	-0.001	0.013	39.817	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	2033	THR	0	0.005	0.017	41.792	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	2034	ILE	0	0.018	0.020	36.055	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	2035	LYS	1	0.953	0.990	38.650	0.059	0.059	0.000	0.000	0.000	0.000
204	A	2036	SER	0	-0.015	-0.024	38.767	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	2037	TYR	0	-0.012	-0.020	36.267	0.002	0.002	0.000	0.000	0.000	0.000
206	A	2038	HIS	0	-0.037	0.006	34.434	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	2039	LEU	0	-0.058	-0.053	29.684	0.005	0.005	0.000	0.000	0.000	0.000
208	A	2040	TRP	0	-0.062	-0.042	27.511	0.006	0.006	0.000	0.000	0.000	0.000
209	A	2041	PRO	0	0.010	-0.004	33.791	0.001	0.001	0.000	0.000	0.000	0.000
210	A	2042	SER	0	-0.077	-0.047	35.732	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	2043	PHE	0	0.018	0.013	34.708	0.003	0.003	0.000	0.000	0.000	0.000
212	A	2044	THR	0	0.048	0.015	36.832	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	2045	ASP	-1	-0.771	-0.884	34.560	-0.074	-0.074	0.000	0.000	0.000	0.000
214	A	2046	GLU	-1	-0.789	-0.885	34.799	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	2047	GLN	0	0.024	0.008	36.929	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	2048	TRP	0	0.008	-0.013	31.248	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	2049	ILE	0	0.048	0.037	32.115	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	2050	THR	0	0.023	0.017	33.132	0.001	0.001	0.000	0.000	0.000	0.000
219	A	2051	ILE	0	-0.011	0.005	32.339	0.001	0.001	0.000	0.000	0.000	0.000
220	A	2052	GLU	-1	-0.804	-0.911	28.644	-0.091	-0.091	0.000	0.000	0.000	0.000
221	A	2053	SER	0	0.015	0.006	30.321	0.000	0.000	0.000	0.000	0.000	0.000
222	A	2054	GLN	0	0.018	0.002	32.418	0.002	0.002	0.000	0.000	0.000	0.000
223	A	2055	MET	0	-0.068	-0.017	29.106	0.004	0.004	0.000	0.000	0.000	0.000
224	A	2056	ARG	1	0.855	0.898	26.806	0.065	0.065	0.000	0.000	0.000	0.000
225	A	2057	ASP	-1	-0.902	-0.937	29.095	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	2058	LEU	0	-0.017	0.005	30.618	0.004	0.004	0.000	0.000	0.000	0.000
227	A	2059	ILE	0	-0.061	-0.043	25.316	0.004	0.004	0.000	0.000	0.000	0.000
228	A	2060	LEU	0	0.009	-0.004	25.792	0.006	0.006	0.000	0.000	0.000	0.000
229	A	2061	THR	0	0.030	0.014	28.891	0.008	0.008	0.000	0.000	0.000	0.000
230	A	2062	GLU	-1	-0.873	-0.906	30.607	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	2063	TYR	0	-0.016	-0.009	21.974	0.006	0.006	0.000	0.000	0.000	0.000
232	A	2064	GLY	0	0.020	0.013	28.352	0.006	0.006	0.000	0.000	0.000	0.000
233	A	2065	ARG	1	0.847	0.890	30.972	0.006	0.006	0.000	0.000	0.000	0.000
234	A	2066	LYS	1	0.900	0.954	24.902	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	2067	TYR	0	-0.026	-0.019	23.681	0.005	0.005	0.000	0.000	0.000	0.000
236	A	2068	ASN	0	-0.115	-0.050	29.546	0.002	0.002	0.000	0.000	0.000	0.000
237	A	2069	VAL	0	0.063	0.056	27.887	0.001	0.001	0.000	0.000	0.000	0.000
238	A	2070	ASN	0	-0.018	-0.032	31.354	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	2071	ILE	0	0.084	0.033	29.702	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2072	SER	0	-0.034	-0.004	29.782	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	2073	ALA	0	-0.045	-0.028	30.334	0.000	0.000	0.000	0.000	0.000	0.000
242	A	2074	LEU	0	-0.047	0.001	24.587	0.003	0.003	0.000	0.000	0.000	0.000
243	A	2075	THR	0	0.001	-0.030	23.062	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	2076	GLN	0	0.064	0.016	23.352	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	2077	THR	0	-0.005	-0.011	17.273	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	2078	GLU	-1	-0.816	-0.868	19.196	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	2079	ILE	0	0.025	0.018	21.044	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	2080	LYS	1	0.942	0.968	17.713	0.152	0.152	0.000	0.000	0.000	0.000
249	A	2081	ASP	-1	-0.825	-0.911	15.819	-0.121	-0.121	0.000	0.000	0.000	0.000
250	A	2082	ILE	0	-0.057	-0.022	17.913	0.001	0.001	0.000	0.000	0.000	0.000
251	A	2083	ILE	0	-0.007	-0.010	20.786	0.003	0.003	0.000	0.000	0.000	0.000
252	A	2084	LEU	0	-0.001	0.016	15.165	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	2085	GLY	0	-0.065	-0.027	16.479	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	2086	GLN	0	0.039	0.020	11.087	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	2148	SER	0	0.090	0.034	27.565	0.005	0.005	0.000	0.000	0.000	0.000
256	A	2149	LYS	1	0.994	0.977	29.394	0.107	0.107	0.000	0.000	0.000	0.000
257	A	2150	ASN	0	-0.001	-0.009	31.902	0.008	0.008	0.000	0.000	0.000	0.000
258	A	2151	GLU	-1	-0.790	-0.877	29.027	-0.103	-0.103	0.000	0.000	0.000	0.000
259	A	2152	TRP	0	-0.031	0.004	30.450	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	2153	ARG	1	0.931	0.953	32.323	0.079	0.079	0.000	0.000	0.000	0.000
261	A	2154	LYS	1	0.845	0.916	32.791	0.103	0.103	0.000	0.000	0.000	0.000
262	A	2155	SER	0	0.047	0.018	32.929	0.003	0.003	0.000	0.000	0.000	0.000
263	A	2156	ALA	0	0.021	0.015	35.015	0.003	0.003	0.000	0.000	0.000	0.000
264	A	2157	ILE	0	-0.011	-0.006	37.169	0.004	0.004	0.000	0.000	0.000	0.000
265	A	2158	ALA	0	-0.002	0.017	37.156	0.004	0.004	0.000	0.000	0.000	0.000
266	A	2159	ASN	0	0.051	0.005	35.516	0.003	0.003	0.000	0.000	0.000	0.000
267	A	2160	THR	0	-0.096	-0.043	39.671	0.004	0.004	0.000	0.000	0.000	0.000
268	A	2161	LEU	0	0.001	-0.015	42.524	0.004	0.004	0.000	0.000	0.000	0.000
269	A	2162	LEU	0	0.010	0.015	38.639	0.002	0.002	0.000	0.000	0.000	0.000
270	A	2163	TYR	0	-0.005	-0.005	43.181	0.003	0.003	0.000	0.000	0.000	0.000
271	A	2164	LEU	0	-0.042	-0.024	46.556	0.003	0.003	0.000	0.000	0.000	0.000
272	A	2165	ARG	1	0.892	0.950	39.240	0.065	0.065	0.000	0.000	0.000	0.000
273	A	2166	LEU	0	0.004	0.012	46.611	0.001	0.001	0.000	0.000	0.000	0.000
274	A	2167	LYS	1	0.868	0.936	49.108	0.040	0.040	0.000	0.000	0.000	0.000
275	A	2168	ASN	0	-0.006	-0.003	50.405	0.002	0.002	0.000	0.000	0.000	0.000
276	A	2169	ILE	0	-0.021	0.005	48.662	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	2170	TYR	0	-0.003	0.010	47.661	0.003	0.003	0.000	0.000	0.000	0.000
278	A	2171	VAL	0	-0.023	-0.024	47.971	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	2172	SER	0	-0.001	0.011	46.147	0.001	0.001	0.000	0.000	0.000	0.000
280	A	2173	ALA	0	-0.066	-0.038	48.277	0.000	0.000	0.000	0.000	0.000	0.000
281	A	2174	ASP	-1	-0.880	-0.933	49.140	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	2175	ASP	-1	-0.984	-0.985	51.185	-0.025	-0.025	0.000	0.000	0.000	0.000
283	A	2176	PHE	0	-0.009	-0.017	49.897	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2177	VAL	0	0.024	0.008	54.419	0.001	0.001	0.000	0.000	0.000	0.000
285	A	2178	GLU	-1	-0.966	-0.974	56.349	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	2179	GLU	-1	-0.863	-0.952	56.001	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	2180	GLN	0	-0.005	0.019	50.222	0.000	0.000	0.000	0.000	0.000	0.000
288	A	2181	ASN	0	-0.043	-0.025	51.030	0.002	0.002	0.000	0.000	0.000	0.000
289	A	2182	VAL	0	0.009	0.002	52.890	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	2183	TYR	0	0.037	0.012	48.163	0.001	0.001	0.000	0.000	0.000	0.000
291	A	2184	VAL	0	0.003	0.006	51.454	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	2185	LEU	0	0.024	-0.004	46.647	0.000	0.000	0.000	0.000	0.000	0.000
293	A	2186	PRO	0	0.030	0.011	50.328	0.000	0.000	0.000	0.000	0.000	0.000
294	A	2187	LYS	1	0.924	0.957	50.263	0.032	0.032	0.000	0.000	0.000	0.000
295	A	2188	ASN	0	-0.017	-0.032	50.287	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	2189	LEU	0	0.023	0.021	47.136	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	2190	LEU	0	0.045	0.036	44.935	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	2191	LYS	1	0.836	0.880	45.580	0.040	0.040	0.000	0.000	0.000	0.000
299	A	2192	LYS	1	0.909	0.972	44.462	0.049	0.049	0.000	0.000	0.000	0.000
300	A	2193	PHE	0	0.059	0.022	38.251	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	2194	ILE	0	0.021	0.009	41.060	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	2195	GLU	-1	-0.906	-0.920	41.230	-0.049	-0.049	0.000	0.000	0.000	0.000
303	A	2196	ILE	0	-0.071	-0.030	39.712	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	2197	SER	0	-0.021	-0.019	37.229	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	2198	ASP	-1	-0.754	-0.885	32.787	-0.095	-0.095	0.000	0.000	0.000	0.000
306	A	2199	VAL	0	-0.090	-0.048	34.400	0.002	0.002	0.000	0.000	0.000	0.000
307	A	2200	LYS	1	0.757	0.874	30.315	0.108	0.108	0.000	0.000	0.000	0.000
308	A	2201	ILE	0	-0.049	-0.022	28.189	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	2202	GLN	0	-0.010	-0.005	30.399	0.006	0.006	0.000	0.000	0.000	0.000
310	A	2203	VAL	0	-0.028	-0.012	31.898	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	2204	ALA	0	0.000	-0.012	33.987	0.004	0.004	0.000	0.000	0.000	0.000
312	A	2205	ALA	0	-0.030	-0.010	35.803	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	2206	PHE	0	0.046	0.033	36.012	0.001	0.001	0.000	0.000	0.000	0.000
314	A	2207	ILE	0	-0.014	0.005	40.603	0.001	0.001	0.000	0.000	0.000	0.000
315	A	2208	TYR	0	0.084	0.020	42.690	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2209	GLY	0	0.039	0.005	47.125	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2210	MET	0	-0.012	0.020	50.766	0.001	0.001	0.000	0.000	0.000	0.000
318	A	2211	SER	0	0.002	0.007	53.817	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2212	ALA	0	0.011	0.017	56.965	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2213	LYS	1	0.930	0.944	60.730	0.017	0.017	0.000	0.000	0.000	0.000
321	A	2214	ASP	-1	-0.967	-0.987	63.628	-0.018	-0.018	0.000	0.000	0.000	0.000
322	A	2215	HIS	0	0.122	0.049	60.149	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	2216	PRO	0	-0.011	0.002	56.881	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	2217	LYS	1	0.844	0.919	55.477	0.022	0.022	0.000	0.000	0.000	0.000
325	A	2218	VAL	0	0.025	0.023	55.403	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	2219	LYS	1	0.798	0.906	51.264	0.027	0.027	0.000	0.000	0.000	0.000
327	A	2220	GLU	-1	-0.859	-0.935	52.733	-0.028	-0.028	0.000	0.000	0.000	0.000
328	A	2221	ILE	0	-0.017	-0.007	47.284	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2222	LYS	1	0.834	0.901	50.409	0.028	0.028	0.000	0.000	0.000	0.000
330	A	2223	THR	0	-0.006	-0.017	46.362	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2224	VAL	0	-0.016	0.010	42.515	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	2225	VAL	0	-0.005	-0.011	40.703	0.000	0.000	0.000	0.000	0.000	0.000
333	A	2226	LEU	0	-0.010	0.002	37.718	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	2227	VAL	0	0.038	0.015	34.786	0.001	0.001	0.000	0.000	0.000	0.000
335	A	2228	PRO	0	-0.018	-0.002	32.540	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	2229	GLN	0	-0.019	0.007	30.435	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	2230	LEU	0	-0.058	-0.011	23.399	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	2231	GLY	0	0.044	0.028	26.823	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	2232	HIS	0	-0.022	-0.023	21.618	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	2233	VAL	0	0.019	0.005	25.872	0.009	0.009	0.000	0.000	0.000	0.000
341	A	2234	GLY	0	0.045	0.032	26.715	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	2235	SER	0	0.000	-0.008	25.041	0.004	0.004	0.000	0.000	0.000	0.000
343	A	2236	VAL	0	0.003	-0.014	28.258	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	2237	GLN	0	0.043	0.046	22.946	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	2238	ILE	0	0.018	0.014	27.705	0.000	0.000	0.000	0.000	0.000	0.000
346	A	2239	SER	0	-0.002	-0.018	30.448	0.001	0.001	0.000	0.000	0.000	0.000
347	A	2240	ASN	0	-0.001	-0.008	31.770	0.001	0.001	0.000	0.000	0.000	0.000
348	A	2241	ILE	0	-0.019	-0.012	34.523	0.000	0.000	0.000	0.000	0.000	0.000
349	A	2242	PRO	0	-0.036	-0.008	38.212	0.001	0.001	0.000	0.000	0.000	0.000
350	A	2243	ASP	-1	-0.885	-0.939	40.007	-0.034	-0.034	0.000	0.000	0.000	0.000
351	A	2244	ILE	0	-0.037	-0.026	42.450	0.000	0.000	0.000	0.000	0.000	0.000
352	A	2245	GLY	0	0.019	0.016	45.508	0.001	0.001	0.000	0.000	0.000	0.000
353	A	2246	ASP	-1	-0.919	-0.962	46.440	-0.034	-0.034	0.000	0.000	0.000	0.000
354	A	2247	LEU	0	-0.084	-0.030	45.910	0.001	0.001	0.000	0.000	0.000	0.000
355	A	2248	PRO	0	-0.006	0.009	49.835	0.001	0.001	0.000	0.000	0.000	0.000
356	A	2249	ASP	-1	-0.938	-0.985	52.479	-0.028	-0.028	0.000	0.000	0.000	0.000
357	A	2250	THR	0	-0.020	-0.020	48.538	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2251	GLU	-1	-0.936	-0.965	51.426	-0.024	-0.024	0.000	0.000	0.000	0.000
359	A	2252	GLY	0	0.015	0.012	53.335	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2253	LEU	0	-0.097	-0.032	49.311	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2254	GLU	-1	-0.852	-0.926	48.959	-0.029	-0.029	0.000	0.000	0.000	0.000
362	A	2255	LEU	0	-0.016	-0.017	41.156	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	2256	LEU	0	-0.004	-0.009	45.686	0.001	0.001	0.000	0.000	0.000	0.000
364	A	2257	GLY	0	0.047	0.038	41.788	0.000	0.000	0.000	0.000	0.000	0.000
365	A	2258	TRP	0	-0.051	-0.036	33.521	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	2259	ILE	0	-0.010	0.012	39.916	0.001	0.001	0.000	0.000	0.000	0.000
367	A	2260	HIS	1	0.799	0.895	35.397	0.063	0.063	0.000	0.000	0.000	0.000
368	A	2261	THR	0	0.004	0.016	35.979	0.002	0.002	0.000	0.000	0.000	0.000
369	A	2262	GLN	0	-0.018	-0.008	34.111	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	2263	THR	0	-0.027	-0.037	31.488	0.004	0.004	0.000	0.000	0.000	0.000
371	A	2264	GLU	-1	-0.943	-0.975	31.508	-0.085	-0.085	0.000	0.000	0.000	0.000
372	A	2265	GLU	-1	-0.904	-0.945	35.165	-0.052	-0.052	0.000	0.000	0.000	0.000
373	A	2266	LEU	0	-0.038	-0.007	34.495	0.001	0.001	0.000	0.000	0.000	0.000
374	A	2267	LYS	1	0.853	0.911	39.170	0.043	0.043	0.000	0.000	0.000	0.000
375	A	2268	PHE	0	0.019	0.005	35.601	0.002	0.002	0.000	0.000	0.000	0.000
376	A	2269	MET	0	-0.036	0.003	36.318	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	2270	ALA	0	0.058	0.009	32.273	0.000	0.000	0.000	0.000	0.000	0.000
378	A	2271	ALA	0	0.027	0.006	29.416	0.000	0.000	0.000	0.000	0.000	0.000
379	A	2272	SER	0	-0.022	-0.020	28.478	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	2273	GLU	-1	-0.788	-0.858	29.550	-0.064	-0.064	0.000	0.000	0.000	0.000
381	A	2274	VAL	0	0.049	0.026	32.771	0.002	0.002	0.000	0.000	0.000	0.000
382	A	2275	ALA	0	0.024	0.028	28.310	0.003	0.003	0.000	0.000	0.000	0.000
383	A	2276	THR	0	-0.072	-0.056	30.319	0.000	0.000	0.000	0.000	0.000	0.000
384	A	2277	HIS	0	0.021	0.000	31.355	0.000	0.000	0.000	0.000	0.000	0.000
385	A	2278	SER	0	0.023	-0.006	32.509	0.005	0.005	0.000	0.000	0.000	0.000
386	A	2279	LYS	1	0.865	0.933	28.474	0.083	0.083	0.000	0.000	0.000	0.000
387	A	2280	LEU	0	-0.080	-0.018	32.135	0.002	0.002	0.000	0.000	0.000	0.000
388	A	2281	PHE	0	-0.049	-0.050	35.079	0.003	0.003	0.000	0.000	0.000	0.000
389	A	2282	ALA	0	0.020	0.032	35.600	0.003	0.003	0.000	0.000	0.000	0.000
390	A	2283	ASP	-1	-0.926	-0.954	35.922	-0.033	-0.033	0.000	0.000	0.000	0.000
391	A	2284	LYS	1	0.876	0.934	38.494	0.040	0.040	0.000	0.000	0.000	0.000
392	A	2285	LYS	1	0.882	0.953	40.862	0.034	0.034	0.000	0.000	0.000	0.000
393	A	2286	ARG	1	0.903	0.940	38.904	0.030	0.030	0.000	0.000	0.000	0.000
394	A	2287	ASP	-1	-0.924	-0.952	42.703	-0.031	-0.031	0.000	0.000	0.000	0.000
395	A	2288	CYS	0	-0.064	-0.018	41.589	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2289	ILE	0	-0.039	-0.027	42.783	0.000	0.000	0.000	0.000	0.000	0.000
397	A	2290	ASP	-1	-0.822	-0.930	37.256	-0.060	-0.060	0.000	0.000	0.000	0.000
398	A	2291	ILE	0	-0.051	-0.029	40.723	0.001	0.001	0.000	0.000	0.000	0.000
399	A	2292	SER	0	0.046	0.001	37.737	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	2293	ILE	0	-0.075	-0.056	39.563	0.003	0.003	0.000	0.000	0.000	0.000
401	A	2294	PHE	0	0.050	0.032	38.097	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	2295	SER	0	0.004	-0.004	39.185	0.004	0.004	0.000	0.000	0.000	0.000
403	A	2296	THR	0	0.030	0.014	39.404	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	2297	PRO	0	-0.032	-0.028	40.931	0.003	0.003	0.000	0.000	0.000	0.000
405	A	2298	GLY	0	0.010	0.006	43.786	0.001	0.001	0.000	0.000	0.000	0.000
406	A	2299	SER	0	-0.031	-0.012	45.593	0.003	0.003	0.000	0.000	0.000	0.000
407	A	2300	VAL	0	-0.030	-0.019	43.773	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	2301	SER	0	-0.028	-0.026	43.467	0.003	0.003	0.000	0.000	0.000	0.000
409	A	2302	LEU	0	-0.015	0.006	43.252	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	2303	SER	0	0.086	0.036	42.466	0.003	0.003	0.000	0.000	0.000	0.000
411	A	2304	ALA	0	-0.039	0.002	43.200	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	2305	TYR	0	0.038	0.030	40.027	0.002	0.002	0.000	0.000	0.000	0.000
413	A	2306	ASN	0	0.014	0.003	42.672	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2307	LEU	0	0.002	-0.010	36.290	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	2308	THR	0	-0.007	-0.016	40.618	0.002	0.002	0.000	0.000	0.000	0.000
416	A	2309	ASP	-1	-0.815	-0.915	40.010	-0.030	-0.030	0.000	0.000	0.000	0.000
417	A	2310	GLU	-1	-0.897	-0.950	38.732	-0.029	-0.029	0.000	0.000	0.000	0.000
418	A	2311	GLY	0	0.041	0.019	36.289	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	2312	TYR	0	-0.036	-0.038	35.102	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	2313	GLN	0	-0.097	-0.042	33.728	0.001	0.001	0.000	0.000	0.000	0.000
421	A	2314	TRP	0	0.054	0.017	29.045	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	2315	GLY	0	-0.003	-0.007	30.890	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	2316	GLU	-1	-0.869	-0.918	30.024	-0.052	-0.052	0.000	0.000	0.000	0.000
424	A	2317	GLU	-1	-0.991	-0.982	28.547	-0.040	-0.040	0.000	0.000	0.000	0.000
425	A	2318	ASN	0	-0.036	-0.053	25.974	-0.008	-0.008	0.000	0.000	0.000	0.000
426	A	2319	LYS	1	0.822	0.924	25.246	0.049	0.049	0.000	0.000	0.000	0.000
427	A	2320	ASP	-1	-0.939	-0.980	21.433	-0.117	-0.117	0.000	0.000	0.000	0.000
428	A	2321	ILE	0	-0.019	0.014	21.919	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	2322	MET	0	-0.066	-0.041	21.305	-0.012	-0.012	0.000	0.000	0.000	0.000
430	A	2323	ASN	0	0.038	0.002	23.453	0.007	0.007	0.000	0.000	0.000	0.000
431	A	2324	VAL	0	-0.041	-0.007	23.790	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	2325	LEU	0	-0.023	-0.025	22.130	-0.007	-0.007	0.000	0.000	0.000	0.000
433	A	2326	SER	0	0.010	0.035	25.202	0.001	0.001	0.000	0.000	0.000	0.000
434	A	2327	GLU	-1	-0.823	-0.902	27.557	-0.047	-0.047	0.000	0.000	0.000	0.000
435	A	2328	GLY	0	0.032	0.009	29.285	0.001	0.001	0.000	0.000	0.000	0.000
436	A	2329	PHE	0	-0.095	-0.037	31.218	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2330	GLU	-1	-0.873	-0.941	32.987	-0.036	-0.036	0.000	0.000	0.000	0.000
438	A	2331	PRO	0	-0.023	-0.005	36.652	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	2332	THR	0	0.004	-0.006	38.614	0.000	0.000	0.000	0.000	0.000	0.000
440	A	2333	PHE	0	0.026	0.027	33.595	0.002	0.002	0.000	0.000	0.000	0.000
441	A	2334	SER	0	-0.014	0.021	39.134	0.000	0.000	0.000	0.000	0.000	0.000
442	A	2335	THR	0	0.016	0.007	41.021	0.000	0.000	0.000	0.000	0.000	0.000
443	A	2336	HIS	0	0.047	0.030	44.592	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	2337	ALA	0	-0.026	-0.008	46.517	0.002	0.002	0.000	0.000	0.000	0.000
445	A	2338	GLN	0	-0.001	0.006	48.023	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	2339	LEU	0	-0.001	0.002	46.405	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2340	LEU	0	0.005	-0.008	50.315	0.001	0.001	0.000	0.000	0.000	0.000
448	A	2341	LEU	0	-0.007	0.022	49.529	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	2342	SER	0	0.012	-0.016	52.607	0.002	0.002	0.000	0.000	0.000	0.000
450	A	2343	ASP	-1	-0.849	-0.913	54.985	-0.031	-0.031	0.000	0.000	0.000	0.000
451	A	2344	ARG	1	0.879	0.934	56.835	0.029	0.029	0.000	0.000	0.000	0.000
452	A	2345	ILE	0	0.002	0.019	54.336	0.001	0.001	0.000	0.000	0.000	0.000
453	A	2346	THR	0	-0.034	-0.031	54.373	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	2347	GLY	0	0.058	0.040	51.421	0.001	0.001	0.000	0.000	0.000	0.000
455	A	2348	ASN	0	-0.046	-0.004	50.074	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	2349	PHE	0	0.025	-0.005	43.572	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	2350	ILE	0	0.045	0.031	43.305	0.001	0.001	0.000	0.000	0.000	0.000
458	A	2351	ILE	0	-0.038	-0.016	41.371	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	2352	PRO	0	0.094	0.040	37.121	0.002	0.002	0.000	0.000	0.000	0.000
460	A	2353	SER	0	-0.066	-0.037	39.789	0.000	0.000	0.000	0.000	0.000	0.000
461	A	2354	GLY	0	0.060	0.027	38.225	0.001	0.001	0.000	0.000	0.000	0.000
462	A	2355	ASN	0	-0.079	-0.043	38.817	0.000	0.000	0.000	0.000	0.000	0.000
463	A	2356	VAL	0	-0.028	-0.004	34.295	0.000	0.000	0.000	0.000	0.000	0.000
464	A	2357	TRP	0	-0.021	-0.029	34.338	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2358	ASN	0	0.015	0.018	30.871	-0.008	-0.008	0.000	0.000	0.000	0.000
466	A	2359	TYR	0	0.017	0.005	27.908	0.000	0.000	0.000	0.000	0.000	0.000
467	A	2360	THR	0	0.003	-0.006	26.071	-0.010	-0.010	0.000	0.000	0.000	0.000
468	A	2361	PHE	0	-0.065	-0.032	25.156	-0.014	-0.014	0.000	0.000	0.000	0.000
469	A	2362	MET	0	-0.064	-0.035	26.268	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	2363	GLY	0	0.060	0.039	23.042	0.004	0.004	0.000	0.000	0.000	0.000
471	A	2364	THR	0	-0.016	-0.020	20.748	0.001	0.001	0.000	0.000	0.000	0.000
472	A	2365	ALA	0	-0.074	-0.031	23.174	0.006	0.006	0.000	0.000	0.000	0.000
473	A	2366	PHE	0	0.019	0.012	25.549	0.009	0.009	0.000	0.000	0.000	0.000
474	A	2367	ASN	0	0.022	0.013	25.919	-0.007	-0.007	0.000	0.000	0.000	0.000
475	A	2368	GLN	0	-0.007	0.002	26.207	0.001	0.001	0.000	0.000	0.000	0.000
476	A	2369	GLU	-1	-0.833	-0.916	27.522	-0.069	-0.069	0.000	0.000	0.000	0.000
477	A	2370	GLY	0	-0.079	-0.034	30.212	0.004	0.004	0.000	0.000	0.000	0.000
478	A	2371	ASP	-1	-0.921	-0.954	32.119	-0.043	-0.043	0.000	0.000	0.000	0.000
479	A	2372	TYR	0	-0.067	-0.055	30.581	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2373	ASN	0	0.064	0.041	37.186	0.004	0.004	0.000	0.000	0.000	0.000
481	A	2374	PHE	0	0.037	0.001	37.611	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	2375	LYS	1	0.889	0.950	42.709	0.049	0.049	0.000	0.000	0.000	0.000
483	A	2376	TYR	0	0.009	0.010	45.275	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	2377	GLY	0	-0.022	-0.019	46.754	0.000	0.000	0.000	0.000	0.000	0.000
485	A	2378	ILE	0	-0.033	-0.021	46.053	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	2379	PRO	0	0.018	0.031	41.404	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	2380	LEU	0	-0.032	-0.018	39.580	0.001	0.001	0.000	0.000	0.000	0.000
488	A	2381	GLU	-1	-0.790	-0.908	39.279	-0.064	-0.064	0.000	0.000	0.000	0.000
489	A	2382	PHE	0	0.076	0.044	30.197	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	2383	TYR	0	-0.045	-0.025	31.070	-0.006	-0.006	0.000	0.000	0.000	0.000
491	A	2384	ASN	0	0.003	-0.004	35.448	0.001	0.001	0.000	0.000	0.000	0.000
492	A	2385	GLU	-1	-0.829	-0.904	35.859	-0.083	-0.083	0.000	0.000	0.000	0.000
493	A	2386	MET	0	-0.023	-0.012	36.346	0.000	0.000	0.000	0.000	0.000	0.000
494	A	2387	HIS	0	0.049	0.015	32.750	0.000	0.000	0.000	0.000	0.000	0.000
495	A	2388	ARG	1	0.807	0.899	30.851	0.075	0.075	0.000	0.000	0.000	0.000
496	A	2389	PRO	0	-0.019	0.000	26.725	0.005	0.005	0.000	0.000	0.000	0.000
497	A	2390	VAL	0	-0.020	-0.013	29.027	-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:1833:GLY)