FMO DATABASE

FMODB ID: MV6RZ

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	497
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9819260.751782
FMO2-HF: Nuclear repulsion	9621893.872035
FMO2-HF: Total energy	-197366.879747
FMO2-MP2: Total energy	-197945.936807

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.
0.264	1.589	-0.01	-0.67	-0.645	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 : 0.014 / q_NPA : -0.005

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	-0.023	0.004	3.797	-1.673	-0.551	-0.010	-0.633	-0.479	0.003
4	A	1836	ASN	0	0.021	-0.004	6.689	0.249	0.249	0.000	0.000	0.000	0.000
5	A	1837	SER	0	-0.001	-0.009	9.353	-0.090	-0.090	0.000	0.000	0.000	0.000
6	A	1838	SER	0	-0.002	0.017	8.782	0.063	0.063	0.000	0.000	0.000	0.000
7	A	1839	ASN	0	0.048	0.017	5.661	0.084	0.084	0.000	0.000	0.000	0.000
8	A	1840	TYR	0	0.015	0.016	8.957	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	1841	ALA	0	0.061	0.030	11.844	0.024	0.024	0.000	0.000	0.000	0.000
10	A	1842	GLU	-1	-0.918	-0.975	7.691	-1.001	-1.001	0.000	0.000	0.000	0.000
11	A	1843	LEU	0	-0.030	-0.029	11.463	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	1844	PHE	0	-0.039	-0.002	13.011	0.042	0.042	0.000	0.000	0.000	0.000
13	A	1845	ASN	0	0.028	0.022	11.978	0.068	0.068	0.000	0.000	0.000	0.000
14	A	1846	ASN	0	-0.032	-0.026	16.117	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	1847	ASP	-1	-0.871	-0.925	13.484	-0.437	-0.437	0.000	0.000	0.000	0.000
16	A	1848	ILE	0	0.009	0.031	14.804	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	1849	LYS	1	0.844	0.931	10.831	0.575	0.575	0.000	0.000	0.000	0.000
18	A	1850	LEU	0	0.003	0.000	13.915	0.058	0.058	0.000	0.000	0.000	0.000
19	A	1851	PHE	0	0.022	0.005	12.868	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	1852	VAL	0	0.026	0.012	14.947	0.045	0.045	0.000	0.000	0.000	0.000
21	A	1853	ASP	-1	-0.785	-0.866	16.144	-0.086	-0.086	0.000	0.000	0.000	0.000
22	A	1854	ASP	-1	-0.788	-0.904	18.772	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	1855	THR	0	-0.132	-0.105	20.692	0.019	0.019	0.000	0.000	0.000	0.000
24	A	1856	ASN	0	-0.006	0.004	22.913	0.017	0.017	0.000	0.000	0.000	0.000
25	A	1857	VAL	0	0.021	0.045	22.922	0.000	0.000	0.000	0.000	0.000	0.000
26	A	1858	TYR	0	-0.025	-0.031	26.020	0.005	0.005	0.000	0.000	0.000	0.000
27	A	1859	ARG	1	0.945	0.977	28.349	0.034	0.034	0.000	0.000	0.000	0.000
28	A	1860	VAL	0	0.004	-0.002	31.087	0.001	0.001	0.000	0.000	0.000	0.000
29	A	1861	THR	0	-0.004	0.004	34.617	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	1862	VAL	0	0.034	0.008	37.803	0.002	0.002	0.000	0.000	0.000	0.000
31	A	1863	HIS	0	-0.027	-0.014	40.568	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	1864	LYS	1	0.956	0.977	43.311	0.003	0.003	0.000	0.000	0.000	0.000
33	A	1865	THR	0	-0.011	0.001	45.696	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	1866	PHE	0	0.038	0.010	48.074	0.000	0.000	0.000	0.000	0.000	0.000
35	A	1867	GLU	-1	-0.889	-0.939	50.219	0.004	0.004	0.000	0.000	0.000	0.000
36	A	1868	GLY	0	-0.009	-0.008	51.344	0.000	0.000	0.000	0.000	0.000	0.000
37	A	1869	ASN	0	-0.065	-0.029	47.963	0.001	0.001	0.000	0.000	0.000	0.000
38	A	1870	VAL	0	-0.001	0.000	43.828	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	1871	ALA	0	0.032	0.010	42.519	0.002	0.002	0.000	0.000	0.000	0.000
40	A	1872	THR	0	-0.018	-0.009	37.205	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	1873	LYS	1	0.950	0.992	38.739	0.008	0.008	0.000	0.000	0.000	0.000
42	A	1874	ALA	0	-0.002	-0.010	34.331	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	1875	ILE	0	-0.046	-0.029	33.867	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	1876	ASN	0	0.035	0.009	33.211	0.002	0.002	0.000	0.000	0.000	0.000
45	A	1877	GLY	0	0.036	0.029	29.213	0.001	0.001	0.000	0.000	0.000	0.000
46	A	1878	CYS	0	-0.061	-0.048	27.228	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	1879	ILE	0	-0.002	0.015	21.264	0.003	0.003	0.000	0.000	0.000	0.000
48	A	1880	PHE	0	0.020	0.012	20.090	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	1881	THR	0	0.030	0.016	18.660	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	1882	LEU	0	-0.004	0.008	18.766	0.012	0.012	0.000	0.000	0.000	0.000
51	A	1883	ASN	0	0.086	0.067	17.905	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	1884	PRO	0	-0.009	0.011	15.239	0.031	0.031	0.000	0.000	0.000	0.000
53	A	1885	LYS	1	0.941	0.994	18.217	0.265	0.265	0.000	0.000	0.000	0.000
54	A	1886	THR	0	-0.009	-0.053	19.756	0.023	0.023	0.000	0.000	0.000	0.000
55	A	1887	GLY	0	0.060	0.035	21.971	0.017	0.017	0.000	0.000	0.000	0.000
56	A	1888	HIS	0	-0.042	-0.014	23.429	0.020	0.020	0.000	0.000	0.000	0.000
57	A	1889	LEU	0	0.002	-0.009	22.663	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	1890	PHE	0	0.019	-0.017	22.145	0.013	0.013	0.000	0.000	0.000	0.000
59	A	1891	LEU	0	0.030	0.007	24.046	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1892	LYS	1	0.928	0.975	25.356	0.066	0.066	0.000	0.000	0.000	0.000
61	A	1893	ILE	0	0.026	0.010	27.058	0.004	0.004	0.000	0.000	0.000	0.000
62	A	1894	ILE	0	-0.048	-0.029	26.465	0.003	0.003	0.000	0.000	0.000	0.000
63	A	1895	HIS	0	0.095	0.052	30.119	0.004	0.004	0.000	0.000	0.000	0.000
64	A	1896	THR	0	0.009	-0.007	33.112	0.002	0.002	0.000	0.000	0.000	0.000
65	A	1897	SER	0	-0.017	-0.006	35.210	0.004	0.004	0.000	0.000	0.000	0.000
66	A	1898	VAL	0	0.006	0.004	30.956	0.002	0.002	0.000	0.000	0.000	0.000
67	A	1899	TRP	0	-0.030	-0.025	27.357	0.005	0.005	0.000	0.000	0.000	0.000
68	A	1900	ALA	0	0.025	0.003	33.853	0.003	0.003	0.000	0.000	0.000	0.000
69	A	1901	GLY	0	-0.006	0.009	37.032	0.001	0.001	0.000	0.000	0.000	0.000
70	A	1902	GLN	0	-0.008	0.014	32.340	0.007	0.007	0.000	0.000	0.000	0.000
71	A	1903	LYS	1	0.960	0.964	33.420	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	1904	ARG	1	0.930	0.963	29.350	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	1905	LEU	0	0.102	0.051	29.019	0.003	0.003	0.000	0.000	0.000	0.000
74	A	1906	SER	0	0.053	0.024	26.222	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	1907	GLN	0	-0.057	-0.019	24.043	0.001	0.001	0.000	0.000	0.000	0.000
76	A	1908	LEU	0	0.036	0.013	23.853	0.003	0.003	0.000	0.000	0.000	0.000
77	A	1909	ALA	0	0.033	0.015	24.812	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	1910	LYS	1	0.903	0.975	19.220	-0.081	-0.081	0.000	0.000	0.000	0.000
79	A	1911	TRP	0	0.022	0.011	19.444	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	1912	LYS	1	0.928	0.977	22.227	0.019	0.019	0.000	0.000	0.000	0.000
81	A	1913	THR	0	0.015	-0.011	19.342	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	1914	ALA	0	-0.023	-0.006	18.410	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	1915	GLU	-1	-0.930	-0.957	19.525	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	1916	GLU	-1	-0.857	-0.958	22.723	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	1917	VAL	0	-0.016	-0.004	17.066	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	1918	SER	0	0.007	-0.005	19.360	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	1919	ALA	0	-0.028	-0.020	20.208	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	1920	LEU	0	-0.018	0.008	21.035	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	1921	VAL	0	0.036	0.036	17.563	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	1922	ARG	1	0.791	0.896	20.291	0.079	0.079	0.000	0.000	0.000	0.000
91	A	1923	SER	0	-0.090	-0.057	23.140	0.008	0.008	0.000	0.000	0.000	0.000
92	A	1924	LEU	0	-0.009	0.001	20.907	0.003	0.003	0.000	0.000	0.000	0.000
93	A	1925	PRO	0	0.024	0.014	24.107	0.000	0.000	0.000	0.000	0.000	0.000
94	A	1926	LYS	1	0.953	0.955	22.361	0.098	0.098	0.000	0.000	0.000	0.000
95	A	1927	GLU	-1	-1.010	-0.987	21.398	-0.152	-0.152	0.000	0.000	0.000	0.000
96	A	1928	GLU	-1	-0.901	-0.968	21.707	-0.156	-0.156	0.000	0.000	0.000	0.000
97	A	1929	GLN	0	-0.087	-0.045	18.685	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	1930	PRO	0	-0.014	-0.012	14.572	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	1931	LYS	1	0.914	0.948	11.757	0.453	0.453	0.000	0.000	0.000	0.000
100	A	1932	GLN	0	-0.018	-0.020	8.514	-0.199	-0.199	0.000	0.000	0.000	0.000
101	A	1933	ILE	0	0.018	0.011	10.473	0.072	0.072	0.000	0.000	0.000	0.000
102	A	1934	ILE	0	-0.020	-0.004	8.981	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	1935	VAL	0	0.011	0.011	10.692	0.097	0.097	0.000	0.000	0.000	0.000
104	A	1936	THR	0	-0.024	-0.024	11.960	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1937	ARG	1	0.825	0.899	14.600	0.051	0.051	0.000	0.000	0.000	0.000
106	A	1938	LYS	1	0.984	0.976	9.671	-0.460	-0.460	0.000	0.000	0.000	0.000
107	A	1939	ALA	0	-0.017	-0.012	13.324	0.025	0.025	0.000	0.000	0.000	0.000
108	A	1940	MET	0	-0.026	-0.011	14.977	0.008	0.008	0.000	0.000	0.000	0.000
109	A	1941	LEU	0	0.006	0.013	8.386	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	1942	ASP	-1	-0.864	-0.925	12.317	0.272	0.272	0.000	0.000	0.000	0.000
111	A	1943	PRO	0	-0.055	-0.037	14.289	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	1944	LEU	0	0.054	0.008	13.185	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	1945	GLU	-1	-0.896	-0.941	10.396	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	1946	VAL	0	-0.026	-0.017	13.690	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	1947	HIS	0	-0.048	-0.033	17.131	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	1948	MET	0	-0.059	-0.014	14.432	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	1949	LEU	0	0.052	0.044	14.727	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	1950	ASP	-1	-0.947	-0.952	16.485	-0.085	-0.085	0.000	0.000	0.000	0.000
119	A	1951	PHE	0	-0.022	-0.035	15.610	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	1952	PRO	0	0.071	0.054	12.999	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	1953	ASN	0	-0.072	-0.058	11.577	-0.038	-0.038	0.000	0.000	0.000	0.000
122	A	1954	ILE	0	-0.050	-0.008	12.362	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	1955	ALA	0	0.011	0.021	6.775	0.015	0.015	0.000	0.000	0.000	0.000
124	A	1956	ILE	0	0.066	0.022	8.222	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	1957	ARG	1	0.952	0.978	3.888	2.729	2.932	0.000	-0.037	-0.166	0.000
126	A	1958	PRO	0	-0.007	0.011	5.025	0.172	0.172	0.000	0.000	0.000	0.000
127	A	1959	THR	0	-0.001	-0.031	7.409	-0.495	-0.495	0.000	0.000	0.000	0.000
128	A	1960	GLU	-1	-0.984	-0.999	7.351	0.577	0.577	0.000	0.000	0.000	0.000
129	A	1961	LEU	0	-0.003	0.028	10.051	0.027	0.027	0.000	0.000	0.000	0.000
130	A	1962	ARG	1	0.838	0.917	13.067	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	1963	LEU	0	0.024	0.009	14.607	0.020	0.020	0.000	0.000	0.000	0.000
132	A	1964	PRO	0	-0.040	-0.011	17.560	0.024	0.024	0.000	0.000	0.000	0.000
133	A	1965	PHE	0	0.038	0.019	16.763	0.007	0.007	0.000	0.000	0.000	0.000
134	A	1966	SER	0	0.037	0.012	21.362	0.008	0.008	0.000	0.000	0.000	0.000
135	A	1967	ALA	0	-0.058	-0.012	23.345	0.009	0.009	0.000	0.000	0.000	0.000
136	A	1968	ALA	0	0.033	0.020	24.541	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1969	MET	0	-0.046	-0.043	26.466	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1970	SER	0	0.022	0.027	29.375	0.003	0.003	0.000	0.000	0.000	0.000
139	A	1971	ILE	0	0.005	0.006	27.984	0.003	0.003	0.000	0.000	0.000	0.000
140	A	1972	ASP	-1	-0.802	-0.901	31.904	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	1973	LYS	1	0.903	0.963	34.141	0.059	0.059	0.000	0.000	0.000	0.000
142	A	1974	LEU	0	-0.038	-0.012	28.118	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1975	SER	0	-0.001	-0.013	32.172	0.004	0.004	0.000	0.000	0.000	0.000
144	A	1976	ASP	-1	-0.899	-0.949	33.504	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	1977	VAL	0	-0.033	-0.013	32.640	0.004	0.004	0.000	0.000	0.000	0.000
146	A	1978	VAL	0	-0.002	0.001	30.477	0.002	0.002	0.000	0.000	0.000	0.000
147	A	1979	MET	0	-0.089	-0.047	33.695	0.004	0.004	0.000	0.000	0.000	0.000
148	A	1980	LYS	1	0.901	0.938	36.921	0.037	0.037	0.000	0.000	0.000	0.000
149	A	1981	ALA	0	-0.039	0.004	35.131	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1982	THR	0	0.009	-0.008	37.171	0.003	0.003	0.000	0.000	0.000	0.000
151	A	1983	GLU	-1	-0.976	-0.978	37.449	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	1984	PRO	0	-0.071	-0.039	32.467	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	1985	GLN	0	0.052	0.022	32.330	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	1986	MET	0	-0.081	-0.034	24.938	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1987	VAL	0	0.012	0.025	29.560	0.002	0.002	0.000	0.000	0.000	0.000
156	A	1988	LEU	0	-0.001	0.001	27.110	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	1989	PHE	0	0.018	-0.001	28.009	0.008	0.008	0.000	0.000	0.000	0.000
158	A	1990	ASN	0	0.015	0.013	27.188	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	1991	ILE	0	0.010	0.010	23.752	0.009	0.009	0.000	0.000	0.000	0.000
160	A	1992	TYR	0	-0.016	-0.028	20.594	0.000	0.000	0.000	0.000	0.000	0.000
161	A	1993	ASP	-1	-0.727	-0.851	27.490	-0.082	-0.082	0.000	0.000	0.000	0.000
162	A	1994	ASP	-1	-0.870	-0.958	30.933	-0.086	-0.086	0.000	0.000	0.000	0.000
163	A	1995	TRP	0	0.053	0.023	26.080	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	1996	LEU	0	-0.077	-0.017	24.518	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1997	ASP	-1	-0.943	-0.976	28.568	-0.097	-0.097	0.000	0.000	0.000	0.000
166	A	1998	ARG	1	0.848	0.929	31.323	0.077	0.077	0.000	0.000	0.000	0.000
167	A	1999	ILE	0	0.041	0.057	26.758	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	2000	SER	0	0.022	0.006	23.467	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	2001	SER	0	0.040	-0.010	20.398	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	2002	TYR	0	0.017	0.014	17.694	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	2003	THR	0	0.064	0.016	20.197	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	2004	ALA	0	0.012	0.026	23.323	0.010	0.010	0.000	0.000	0.000	0.000
173	A	2005	PHE	0	0.012	-0.008	16.504	0.001	0.001	0.000	0.000	0.000	0.000
174	A	2006	SER	0	-0.018	-0.002	20.937	0.001	0.001	0.000	0.000	0.000	0.000
175	A	2007	ARG	1	0.930	0.976	21.731	0.109	0.109	0.000	0.000	0.000	0.000
176	A	2008	LEU	0	-0.016	0.000	21.540	0.010	0.010	0.000	0.000	0.000	0.000
177	A	2009	THR	0	-0.060	-0.056	18.482	0.012	0.012	0.000	0.000	0.000	0.000
178	A	2010	LEU	0	0.008	0.013	21.937	0.012	0.012	0.000	0.000	0.000	0.000
179	A	2011	LEU	0	0.029	0.019	24.658	0.012	0.012	0.000	0.000	0.000	0.000
180	A	2012	LEU	0	-0.014	-0.017	22.714	0.008	0.008	0.000	0.000	0.000	0.000
181	A	2013	ARG	1	0.879	0.939	19.995	0.093	0.093	0.000	0.000	0.000	0.000
182	A	2014	ALA	0	0.041	0.028	24.621	0.011	0.011	0.000	0.000	0.000	0.000
183	A	2015	LEU	0	-0.006	-0.014	28.272	0.008	0.008	0.000	0.000	0.000	0.000
184	A	2016	LYS	1	0.835	0.917	22.054	0.051	0.051	0.000	0.000	0.000	0.000
185	A	2017	THR	0	-0.102	-0.037	27.089	0.009	0.009	0.000	0.000	0.000	0.000
186	A	2018	ASN	0	0.028	0.012	28.915	0.006	0.006	0.000	0.000	0.000	0.000
187	A	2019	GLU	-1	-0.864	-0.937	32.292	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	2020	GLU	-1	-0.946	-0.970	33.238	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	2021	SER	0	0.000	-0.011	35.477	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	2022	ALA	0	0.019	0.014	31.845	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	2023	LYS	1	0.888	0.934	33.735	0.039	0.039	0.000	0.000	0.000	0.000
192	A	2024	MET	0	-0.001	-0.003	35.973	0.000	0.000	0.000	0.000	0.000	0.000
193	A	2025	ILE	0	-0.035	0.002	33.742	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2026	LEU	0	-0.076	-0.044	32.235	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	2027	LEU	0	-0.046	-0.022	36.573	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	2028	SER	0	0.015	0.021	40.010	0.004	0.004	0.000	0.000	0.000	0.000
197	A	2029	ASP	-1	-0.848	-0.941	42.633	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	2030	PRO	0	0.028	0.021	44.275	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	2031	THR	0	-0.136	-0.069	45.449	0.000	0.000	0.000	0.000	0.000	0.000
200	A	2032	ILE	0	-0.011	0.010	39.812	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	2033	THR	0	0.002	0.012	41.790	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	2034	ILE	0	0.019	0.014	36.226	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	2035	LYS	1	0.917	0.977	38.649	0.057	0.057	0.000	0.000	0.000	0.000
204	A	2036	SER	0	-0.030	-0.035	38.766	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	2037	TYR	0	0.000	-0.013	36.457	0.002	0.002	0.000	0.000	0.000	0.000
206	A	2038	HIS	0	0.013	0.028	34.419	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	2039	LEU	0	-0.050	-0.052	29.552	0.005	0.005	0.000	0.000	0.000	0.000
208	A	2040	TRP	0	-0.062	-0.030	27.668	0.006	0.006	0.000	0.000	0.000	0.000
209	A	2041	PRO	0	0.001	-0.006	33.790	0.001	0.001	0.000	0.000	0.000	0.000
210	A	2042	SER	0	-0.071	-0.045	35.731	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	2043	PHE	0	0.031	0.017	34.720	0.003	0.003	0.000	0.000	0.000	0.000
212	A	2044	THR	0	0.032	0.008	36.831	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	2045	ASP	-1	-0.782	-0.903	34.548	-0.076	-0.076	0.000	0.000	0.000	0.000
214	A	2046	GLU	-1	-0.826	-0.922	34.798	-0.053	-0.053	0.000	0.000	0.000	0.000
215	A	2047	GLN	0	-0.006	0.001	36.927	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	2048	TRP	0	0.003	-0.014	31.415	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	2049	ILE	0	0.065	0.044	32.225	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	2050	THR	0	0.007	0.004	33.130	0.001	0.001	0.000	0.000	0.000	0.000
219	A	2051	ILE	0	-0.009	0.011	32.175	0.001	0.001	0.000	0.000	0.000	0.000
220	A	2052	GLU	-1	-0.831	-0.931	28.854	-0.096	-0.096	0.000	0.000	0.000	0.000
221	A	2053	SER	0	-0.017	0.001	30.321	0.000	0.000	0.000	0.000	0.000	0.000
222	A	2054	GLN	0	0.082	0.025	32.418	0.001	0.001	0.000	0.000	0.000	0.000
223	A	2055	MET	0	-0.081	-0.023	29.104	0.003	0.003	0.000	0.000	0.000	0.000
224	A	2056	ARG	1	0.890	0.930	26.874	0.073	0.073	0.000	0.000	0.000	0.000
225	A	2057	ASP	-1	-0.856	-0.919	29.095	-0.032	-0.032	0.000	0.000	0.000	0.000
226	A	2058	LEU	0	-0.039	0.007	30.815	0.005	0.005	0.000	0.000	0.000	0.000
227	A	2059	ILE	0	-0.049	-0.039	25.351	0.003	0.003	0.000	0.000	0.000	0.000
228	A	2060	LEU	0	0.006	-0.006	25.811	0.005	0.005	0.000	0.000	0.000	0.000
229	A	2061	THR	0	0.017	-0.002	28.891	0.008	0.008	0.000	0.000	0.000	0.000
230	A	2062	GLU	-1	-0.917	-0.963	30.452	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	2063	TYR	0	-0.026	-0.011	22.696	0.003	0.003	0.000	0.000	0.000	0.000
232	A	2064	GLY	0	0.019	0.014	28.352	0.006	0.006	0.000	0.000	0.000	0.000
233	A	2065	ARG	1	0.839	0.907	30.973	0.013	0.013	0.000	0.000	0.000	0.000
234	A	2066	LYS	1	0.889	0.945	25.496	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	2067	TYR	0	-0.029	-0.022	23.572	0.010	0.010	0.000	0.000	0.000	0.000
236	A	2068	ASN	0	-0.084	-0.033	29.546	0.003	0.003	0.000	0.000	0.000	0.000
237	A	2069	VAL	0	0.072	0.063	27.962	0.002	0.002	0.000	0.000	0.000	0.000
238	A	2070	ASN	0	-0.017	-0.027	31.354	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	2071	ILE	0	0.083	0.031	29.694	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2072	SER	0	-0.060	-0.015	29.782	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	2073	ALA	0	-0.025	-0.021	30.321	0.001	0.001	0.000	0.000	0.000	0.000
242	A	2074	LEU	0	-0.034	0.002	24.639	0.003	0.003	0.000	0.000	0.000	0.000
243	A	2075	THR	0	0.009	-0.001	23.178	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	2076	GLN	0	0.104	0.038	23.353	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	2077	THR	0	-0.016	-0.014	17.198	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	2078	GLU	-1	-0.850	-0.901	19.196	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	2079	ILE	0	0.043	0.025	21.044	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	2080	LYS	1	0.918	0.963	17.459	0.170	0.170	0.000	0.000	0.000	0.000
249	A	2081	ASP	-1	-0.836	-0.941	15.924	-0.137	-0.137	0.000	0.000	0.000	0.000
250	A	2082	ILE	0	-0.050	-0.017	17.913	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	2083	ILE	0	-0.050	-0.027	20.786	0.003	0.003	0.000	0.000	0.000	0.000
252	A	2084	LEU	0	-0.021	-0.014	15.176	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	2085	GLY	0	-0.049	-0.018	16.479	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	2086	GLN	0	0.043	0.022	10.777	-0.043	-0.043	0.000	0.000	0.000	0.000
255	A	2148	SER	0	0.074	0.033	27.568	0.006	0.006	0.000	0.000	0.000	0.000
256	A	2149	LYS	1	0.991	0.971	29.395	0.103	0.103	0.000	0.000	0.000	0.000
257	A	2150	ASN	0	-0.029	-0.021	31.902	0.008	0.008	0.000	0.000	0.000	0.000
258	A	2151	GLU	-1	-0.896	-0.953	28.880	-0.114	-0.114	0.000	0.000	0.000	0.000
259	A	2152	TRP	0	-0.024	0.015	30.631	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	2153	ARG	1	0.959	0.970	32.323	0.078	0.078	0.000	0.000	0.000	0.000
261	A	2154	LYS	1	0.971	0.994	34.327	0.094	0.094	0.000	0.000	0.000	0.000
262	A	2155	SER	0	0.053	0.015	32.884	0.003	0.003	0.000	0.000	0.000	0.000
263	A	2156	ALA	0	0.013	0.019	35.015	0.003	0.003	0.000	0.000	0.000	0.000
264	A	2157	ILE	0	-0.012	-0.010	37.169	0.004	0.004	0.000	0.000	0.000	0.000
265	A	2158	ALA	0	-0.013	0.014	37.186	0.004	0.004	0.000	0.000	0.000	0.000
266	A	2159	ASN	0	0.068	0.014	35.511	0.003	0.003	0.000	0.000	0.000	0.000
267	A	2160	THR	0	-0.103	-0.042	39.671	0.004	0.004	0.000	0.000	0.000	0.000
268	A	2161	LEU	0	0.000	-0.015	42.528	0.004	0.004	0.000	0.000	0.000	0.000
269	A	2162	LEU	0	0.009	0.012	38.605	0.002	0.002	0.000	0.000	0.000	0.000
270	A	2163	TYR	0	0.003	0.001	43.180	0.003	0.003	0.000	0.000	0.000	0.000
271	A	2164	LEU	0	-0.048	-0.025	46.556	0.003	0.003	0.000	0.000	0.000	0.000
272	A	2165	ARG	1	0.887	0.951	39.336	0.066	0.066	0.000	0.000	0.000	0.000
273	A	2166	LEU	0	0.011	0.020	46.881	0.001	0.001	0.000	0.000	0.000	0.000
274	A	2167	LYS	1	0.855	0.931	49.107	0.040	0.040	0.000	0.000	0.000	0.000
275	A	2168	ASN	0	0.004	0.007	50.402	0.002	0.002	0.000	0.000	0.000	0.000
276	A	2169	ILE	0	-0.020	-0.001	48.644	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	2170	TYR	0	-0.004	0.010	47.724	0.003	0.003	0.000	0.000	0.000	0.000
278	A	2171	VAL	0	-0.021	-0.023	47.970	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	2172	SER	0	-0.006	0.007	46.166	0.001	0.001	0.000	0.000	0.000	0.000
280	A	2173	ALA	0	-0.067	-0.038	48.275	0.001	0.001	0.000	0.000	0.000	0.000
281	A	2174	ASP	-1	-0.883	-0.920	48.982	-0.033	-0.033	0.000	0.000	0.000	0.000
282	A	2175	ASP	-1	-0.984	-0.997	51.183	-0.027	-0.027	0.000	0.000	0.000	0.000
283	A	2176	PHE	0	-0.019	-0.023	50.073	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2177	VAL	0	-0.007	-0.002	54.633	0.001	0.001	0.000	0.000	0.000	0.000
285	A	2178	GLU	-1	-0.951	-0.969	56.348	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	2179	GLU	-1	-0.878	-0.962	55.956	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	2180	GLN	0	0.011	0.025	50.177	0.000	0.000	0.000	0.000	0.000	0.000
288	A	2181	ASN	0	-0.049	-0.025	51.164	0.002	0.002	0.000	0.000	0.000	0.000
289	A	2182	VAL	0	0.005	-0.002	52.889	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	2183	TYR	0	0.025	0.011	48.306	0.001	0.001	0.000	0.000	0.000	0.000
291	A	2184	VAL	0	0.015	0.012	51.453	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	2185	LEU	0	0.014	-0.010	46.621	0.000	0.000	0.000	0.000	0.000	0.000
293	A	2186	PRO	0	0.033	0.013	50.227	0.000	0.000	0.000	0.000	0.000	0.000
294	A	2187	LYS	1	1.001	1.002	50.262	0.034	0.034	0.000	0.000	0.000	0.000
295	A	2188	ASN	0	-0.032	-0.038	50.286	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	2189	LEU	0	0.017	0.015	47.133	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	2190	LEU	0	0.049	0.041	44.948	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	2191	LYS	1	0.898	0.925	45.579	0.039	0.039	0.000	0.000	0.000	0.000
299	A	2192	LYS	1	0.924	0.976	44.866	0.047	0.047	0.000	0.000	0.000	0.000
300	A	2193	PHE	0	0.056	0.019	38.241	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	2194	ILE	0	0.016	0.009	41.059	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	2195	GLU	-1	-0.962	-0.964	41.230	-0.050	-0.050	0.000	0.000	0.000	0.000
303	A	2196	ILE	0	-0.066	-0.022	39.681	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	2197	SER	0	-0.026	-0.036	37.242	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	2198	ASP	-1	-0.773	-0.889	32.854	-0.097	-0.097	0.000	0.000	0.000	0.000
306	A	2199	VAL	0	-0.088	-0.045	34.344	0.002	0.002	0.000	0.000	0.000	0.000
307	A	2200	LYS	1	0.864	0.938	29.753	0.113	0.113	0.000	0.000	0.000	0.000
308	A	2201	ILE	0	-0.052	-0.023	28.305	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	2202	GLN	0	-0.022	-0.011	30.397	0.007	0.007	0.000	0.000	0.000	0.000
310	A	2203	VAL	0	-0.008	0.003	31.897	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	2204	ALA	0	-0.011	-0.013	34.063	0.004	0.004	0.000	0.000	0.000	0.000
312	A	2205	ALA	0	-0.036	-0.011	35.802	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	2206	PHE	0	0.053	0.039	35.870	0.001	0.001	0.000	0.000	0.000	0.000
314	A	2207	ILE	0	-0.016	0.004	40.603	0.001	0.001	0.000	0.000	0.000	0.000
315	A	2208	TYR	0	0.088	0.024	42.734	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2209	GLY	0	0.035	-0.005	47.125	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2210	MET	0	-0.006	0.027	50.765	0.001	0.001	0.000	0.000	0.000	0.000
318	A	2211	SER	0	0.010	0.018	53.817	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2212	ALA	0	0.011	0.012	56.964	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2213	LYS	1	0.925	0.943	60.729	0.017	0.017	0.000	0.000	0.000	0.000
321	A	2214	ASP	-1	-0.981	-0.993	63.627	-0.018	-0.018	0.000	0.000	0.000	0.000
322	A	2215	HIS	0	0.122	0.048	60.312	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	2216	PRO	0	0.010	0.015	57.008	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	2217	LYS	1	0.847	0.919	55.617	0.022	0.022	0.000	0.000	0.000	0.000
325	A	2218	VAL	0	0.032	0.029	55.402	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	2219	LYS	1	0.788	0.904	51.152	0.028	0.028	0.000	0.000	0.000	0.000
327	A	2220	GLU	-1	-0.893	-0.965	52.732	-0.029	-0.029	0.000	0.000	0.000	0.000
328	A	2221	ILE	0	-0.028	-0.005	47.671	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2222	LYS	1	0.886	0.934	50.418	0.029	0.029	0.000	0.000	0.000	0.000
330	A	2223	THR	0	-0.015	-0.011	46.422	0.001	0.001	0.000	0.000	0.000	0.000
331	A	2224	VAL	0	-0.008	0.012	42.580	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	2225	VAL	0	-0.005	-0.009	40.486	0.000	0.000	0.000	0.000	0.000	0.000
333	A	2226	LEU	0	0.000	0.000	37.848	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	2227	VAL	0	0.037	0.017	34.727	0.001	0.001	0.000	0.000	0.000	0.000
335	A	2228	PRO	0	-0.013	-0.007	32.552	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	2229	GLN	0	-0.028	-0.014	30.443	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	2230	LEU	0	-0.046	-0.008	23.462	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	2231	GLY	0	0.033	0.025	26.823	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	2232	HIS	0	-0.004	-0.010	22.154	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	2233	VAL	0	0.001	0.000	25.871	0.009	0.009	0.000	0.000	0.000	0.000
341	A	2234	GLY	0	0.038	0.024	26.714	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	2235	SER	0	-0.005	-0.012	25.033	0.004	0.004	0.000	0.000	0.000	0.000
343	A	2236	VAL	0	0.024	-0.003	28.257	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	2237	GLN	0	-0.008	0.017	22.921	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	2238	ILE	0	-0.016	-0.008	27.705	0.000	0.000	0.000	0.000	0.000	0.000
346	A	2239	SER	0	0.009	-0.002	30.447	0.001	0.001	0.000	0.000	0.000	0.000
347	A	2240	ASN	0	0.046	0.015	32.072	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2241	ILE	0	-0.029	-0.019	34.523	0.000	0.000	0.000	0.000	0.000	0.000
349	A	2242	PRO	0	-0.042	-0.008	38.212	0.001	0.001	0.000	0.000	0.000	0.000
350	A	2243	ASP	-1	-0.891	-0.940	40.007	-0.034	-0.034	0.000	0.000	0.000	0.000
351	A	2244	ILE	0	-0.022	-0.020	42.450	0.000	0.000	0.000	0.000	0.000	0.000
352	A	2245	GLY	0	0.018	0.008	45.508	0.001	0.001	0.000	0.000	0.000	0.000
353	A	2246	ASP	-1	-0.920	-0.957	46.258	-0.034	-0.034	0.000	0.000	0.000	0.000
354	A	2247	LEU	0	-0.080	-0.035	45.951	0.000	0.000	0.000	0.000	0.000	0.000
355	A	2248	PRO	0	-0.007	0.012	49.835	0.001	0.001	0.000	0.000	0.000	0.000
356	A	2249	ASP	-1	-0.942	-0.984	52.479	-0.028	-0.028	0.000	0.000	0.000	0.000
357	A	2250	THR	0	-0.015	-0.012	48.593	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2251	GLU	-1	-0.919	-0.958	51.425	-0.024	-0.024	0.000	0.000	0.000	0.000
359	A	2252	GLY	0	0.003	0.003	53.292	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2253	LEU	0	-0.106	-0.035	49.587	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2254	GLU	-1	-0.840	-0.919	48.976	-0.029	-0.029	0.000	0.000	0.000	0.000
362	A	2255	LEU	0	-0.016	-0.018	41.139	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	2256	LEU	0	-0.010	-0.005	45.685	0.001	0.001	0.000	0.000	0.000	0.000
364	A	2257	GLY	0	0.063	0.041	41.785	0.000	0.000	0.000	0.000	0.000	0.000
365	A	2258	TRP	0	-0.072	-0.042	33.756	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	2259	ILE	0	0.016	0.020	39.898	0.001	0.001	0.000	0.000	0.000	0.000
367	A	2260	HIS	1	0.778	0.863	35.355	0.066	0.066	0.000	0.000	0.000	0.000
368	A	2261	THR	0	0.007	0.020	35.945	0.002	0.002	0.000	0.000	0.000	0.000
369	A	2262	GLN	0	0.003	0.015	34.103	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	2263	THR	0	-0.041	-0.057	31.516	0.004	0.004	0.000	0.000	0.000	0.000
371	A	2264	GLU	-1	-0.947	-0.979	31.297	-0.088	-0.088	0.000	0.000	0.000	0.000
372	A	2265	GLU	-1	-0.966	-0.995	35.164	-0.053	-0.053	0.000	0.000	0.000	0.000
373	A	2266	LEU	0	-0.027	-0.006	34.486	0.001	0.001	0.000	0.000	0.000	0.000
374	A	2267	LYS	1	0.930	0.972	39.169	0.041	0.041	0.000	0.000	0.000	0.000
375	A	2268	PHE	0	0.011	-0.002	35.703	0.003	0.003	0.000	0.000	0.000	0.000
376	A	2269	MET	0	-0.020	0.007	36.101	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	2270	ALA	0	0.065	0.012	32.296	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	2271	ALA	0	0.025	0.006	29.395	0.000	0.000	0.000	0.000	0.000	0.000
379	A	2272	SER	0	-0.031	-0.027	28.088	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	2273	GLU	-1	-0.803	-0.860	29.549	-0.066	-0.066	0.000	0.000	0.000	0.000
381	A	2274	VAL	0	0.050	0.025	32.685	0.002	0.002	0.000	0.000	0.000	0.000
382	A	2275	ALA	0	0.027	0.019	28.324	0.003	0.003	0.000	0.000	0.000	0.000
383	A	2276	THR	0	-0.071	-0.052	30.176	0.000	0.000	0.000	0.000	0.000	0.000
384	A	2277	HIS	0	0.021	0.004	31.354	0.000	0.000	0.000	0.000	0.000	0.000
385	A	2278	SER	0	0.030	0.006	32.508	0.005	0.005	0.000	0.000	0.000	0.000
386	A	2279	LYS	1	0.901	0.965	28.519	0.087	0.087	0.000	0.000	0.000	0.000
387	A	2280	LEU	0	-0.087	-0.027	32.134	0.002	0.002	0.000	0.000	0.000	0.000
388	A	2281	PHE	0	-0.055	-0.045	35.078	0.003	0.003	0.000	0.000	0.000	0.000
389	A	2282	ALA	0	0.031	0.035	35.608	0.003	0.003	0.000	0.000	0.000	0.000
390	A	2283	ASP	-1	-0.930	-0.961	36.051	-0.034	-0.034	0.000	0.000	0.000	0.000
391	A	2284	LYS	1	0.867	0.929	38.881	0.041	0.041	0.000	0.000	0.000	0.000
392	A	2285	LYS	1	0.859	0.932	40.861	0.035	0.035	0.000	0.000	0.000	0.000
393	A	2286	ARG	1	0.982	0.989	39.209	0.032	0.032	0.000	0.000	0.000	0.000
394	A	2287	ASP	-1	-0.926	-0.948	42.702	-0.032	-0.032	0.000	0.000	0.000	0.000
395	A	2288	CYS	0	-0.072	-0.016	41.547	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2289	ILE	0	-0.025	-0.018	42.781	0.000	0.000	0.000	0.000	0.000	0.000
397	A	2290	ASP	-1	-0.837	-0.935	37.448	-0.061	-0.061	0.000	0.000	0.000	0.000
398	A	2291	ILE	0	-0.055	-0.034	40.722	0.001	0.001	0.000	0.000	0.000	0.000
399	A	2292	SER	0	0.068	0.028	37.898	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	2293	ILE	0	-0.075	-0.055	39.562	0.003	0.003	0.000	0.000	0.000	0.000
401	A	2294	PHE	0	0.050	0.029	38.007	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	2295	SER	0	0.008	-0.001	39.186	0.004	0.004	0.000	0.000	0.000	0.000
403	A	2296	THR	0	0.043	0.013	39.403	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	2297	PRO	0	-0.055	-0.028	40.931	0.003	0.003	0.000	0.000	0.000	0.000
405	A	2298	GLY	0	0.012	-0.001	43.785	0.001	0.001	0.000	0.000	0.000	0.000
406	A	2299	SER	0	-0.052	-0.020	45.689	0.003	0.003	0.000	0.000	0.000	0.000
407	A	2300	VAL	0	0.008	0.000	44.189	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	2301	SER	0	-0.025	-0.027	43.405	0.003	0.003	0.000	0.000	0.000	0.000
409	A	2302	LEU	0	0.002	0.013	43.251	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	2303	SER	0	0.028	0.003	42.545	0.002	0.002	0.000	0.000	0.000	0.000
411	A	2304	ALA	0	-0.004	0.022	43.199	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	2305	TYR	0	0.031	0.027	40.739	0.002	0.002	0.000	0.000	0.000	0.000
413	A	2306	ASN	0	0.021	0.004	42.671	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2307	LEU	0	0.002	-0.007	36.294	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	2308	THR	0	-0.006	-0.013	40.614	0.002	0.002	0.000	0.000	0.000	0.000
416	A	2309	ASP	-1	-0.886	-0.963	40.009	-0.031	-0.031	0.000	0.000	0.000	0.000
417	A	2310	GLU	-1	-0.906	-0.950	38.648	-0.031	-0.031	0.000	0.000	0.000	0.000
418	A	2311	GLY	0	0.032	0.012	36.287	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	2312	TYR	0	-0.041	-0.046	35.100	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	2313	GLN	0	-0.085	-0.032	34.005	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	2314	TRP	0	0.064	0.020	29.442	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	2315	GLY	0	-0.018	-0.019	30.889	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	2316	GLU	-1	-0.926	-0.962	30.023	-0.054	-0.054	0.000	0.000	0.000	0.000
424	A	2317	GLU	-1	-0.997	-0.981	28.549	-0.043	-0.043	0.000	0.000	0.000	0.000
425	A	2318	ASN	0	-0.061	-0.061	25.971	-0.009	-0.009	0.000	0.000	0.000	0.000
426	A	2319	LYS	1	0.909	0.975	25.073	0.052	0.052	0.000	0.000	0.000	0.000
427	A	2320	ASP	-1	-0.954	-0.984	21.685	-0.119	-0.119	0.000	0.000	0.000	0.000
428	A	2321	ILE	0	0.001	0.029	21.918	-0.009	-0.009	0.000	0.000	0.000	0.000
429	A	2322	MET	0	-0.076	-0.053	21.266	-0.013	-0.013	0.000	0.000	0.000	0.000
430	A	2323	ASN	0	-0.001	-0.008	23.451	0.009	0.009	0.000	0.000	0.000	0.000
431	A	2324	VAL	0	-0.007	-0.003	23.788	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	2325	LEU	0	0.001	-0.017	21.797	-0.007	-0.007	0.000	0.000	0.000	0.000
433	A	2326	SER	0	-0.017	0.022	25.201	0.001	0.001	0.000	0.000	0.000	0.000
434	A	2327	GLU	-1	-0.886	-0.943	27.556	-0.050	-0.050	0.000	0.000	0.000	0.000
435	A	2328	GLY	0	0.031	0.005	29.285	0.001	0.001	0.000	0.000	0.000	0.000
436	A	2329	PHE	0	-0.094	-0.045	31.245	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2330	GLU	-1	-0.881	-0.942	32.986	-0.040	-0.040	0.000	0.000	0.000	0.000
438	A	2331	PRO	0	0.000	0.001	36.650	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	2332	THR	0	-0.027	-0.020	38.612	0.000	0.000	0.000	0.000	0.000	0.000
440	A	2333	PHE	0	0.055	0.049	33.849	0.002	0.002	0.000	0.000	0.000	0.000
441	A	2334	SER	0	-0.031	0.003	39.133	0.000	0.000	0.000	0.000	0.000	0.000
442	A	2335	THR	0	0.013	0.005	41.020	0.001	0.001	0.000	0.000	0.000	0.000
443	A	2336	HIS	0	0.050	0.034	44.591	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	2337	ALA	0	-0.004	-0.004	46.176	0.002	0.002	0.000	0.000	0.000	0.000
445	A	2338	GLN	0	-0.017	0.004	48.022	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	2339	LEU	0	0.006	0.000	46.616	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2340	LEU	0	-0.002	-0.013	50.313	0.001	0.001	0.000	0.000	0.000	0.000
448	A	2341	LEU	0	-0.011	0.023	49.573	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	2342	SER	0	-0.010	-0.027	52.606	0.002	0.002	0.000	0.000	0.000	0.000
450	A	2343	ASP	-1	-0.957	-0.972	54.984	-0.031	-0.031	0.000	0.000	0.000	0.000
451	A	2344	ARG	1	0.943	0.968	56.834	0.029	0.029	0.000	0.000	0.000	0.000
452	A	2345	ILE	0	0.013	0.020	54.160	0.001	0.001	0.000	0.000	0.000	0.000
453	A	2346	THR	0	-0.067	-0.037	54.277	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	2347	GLY	0	0.083	0.041	51.433	0.001	0.001	0.000	0.000	0.000	0.000
455	A	2348	ASN	0	-0.038	-0.012	50.069	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	2349	PHE	0	0.037	-0.004	43.321	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	2350	ILE	0	0.057	0.034	43.259	0.001	0.001	0.000	0.000	0.000	0.000
458	A	2351	ILE	0	-0.054	-0.024	41.381	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	2352	PRO	0	0.079	0.030	37.159	0.002	0.002	0.000	0.000	0.000	0.000
460	A	2353	SER	0	-0.088	-0.044	39.789	0.000	0.000	0.000	0.000	0.000	0.000
461	A	2354	GLY	0	0.035	0.021	38.226	0.001	0.001	0.000	0.000	0.000	0.000
462	A	2355	ASN	0	-0.074	-0.048	38.817	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	2356	VAL	0	-0.023	-0.006	34.325	0.000	0.000	0.000	0.000	0.000	0.000
464	A	2357	TRP	0	-0.022	-0.027	34.287	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2358	ASN	0	0.005	0.006	30.940	-0.008	-0.008	0.000	0.000	0.000	0.000
466	A	2359	TYR	0	0.034	0.008	27.843	0.000	0.000	0.000	0.000	0.000	0.000
467	A	2360	THR	0	0.003	-0.006	25.964	-0.009	-0.009	0.000	0.000	0.000	0.000
468	A	2361	PHE	0	-0.065	-0.032	25.155	-0.014	-0.014	0.000	0.000	0.000	0.000
469	A	2362	MET	0	-0.070	-0.036	26.284	0.000	0.000	0.000	0.000	0.000	0.000
470	A	2363	GLY	0	0.055	0.036	23.041	0.004	0.004	0.000	0.000	0.000	0.000
471	A	2364	THR	0	-0.006	-0.018	21.135	0.003	0.003	0.000	0.000	0.000	0.000
472	A	2365	ALA	0	-0.074	-0.027	23.174	0.006	0.006	0.000	0.000	0.000	0.000
473	A	2366	PHE	0	-0.004	0.005	25.364	0.008	0.008	0.000	0.000	0.000	0.000
474	A	2367	ASN	0	0.030	0.015	25.919	-0.007	-0.007	0.000	0.000	0.000	0.000
475	A	2368	GLN	0	0.029	0.020	25.662	0.009	0.009	0.000	0.000	0.000	0.000
476	A	2369	GLU	-1	-0.887	-0.951	27.551	-0.066	-0.066	0.000	0.000	0.000	0.000
477	A	2370	GLY	0	-0.088	-0.037	30.211	0.005	0.005	0.000	0.000	0.000	0.000
478	A	2371	ASP	-1	-0.931	-0.961	32.119	-0.043	-0.043	0.000	0.000	0.000	0.000
479	A	2372	TYR	0	-0.079	-0.052	30.581	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2373	ASN	0	0.108	0.064	37.186	0.004	0.004	0.000	0.000	0.000	0.000
481	A	2374	PHE	0	0.022	-0.003	37.813	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	2375	LYS	1	0.939	0.976	42.709	0.047	0.047	0.000	0.000	0.000	0.000
483	A	2376	TYR	0	0.015	0.011	45.275	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	2377	GLY	0	-0.034	-0.027	46.756	0.000	0.000	0.000	0.000	0.000	0.000
485	A	2378	ILE	0	-0.038	-0.030	46.053	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	2379	PRO	0	0.025	0.037	41.515	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	2380	LEU	0	-0.034	-0.019	39.588	0.002	0.002	0.000	0.000	0.000	0.000
488	A	2381	GLU	-1	-0.820	-0.939	39.339	-0.064	-0.064	0.000	0.000	0.000	0.000
489	A	2382	PHE	0	0.069	0.043	30.329	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	2383	TYR	0	-0.038	-0.026	30.971	-0.006	-0.006	0.000	0.000	0.000	0.000
491	A	2384	ASN	0	0.038	0.032	35.448	0.001	0.001	0.000	0.000	0.000	0.000
492	A	2385	GLU	-1	-0.864	-0.944	35.859	-0.082	-0.082	0.000	0.000	0.000	0.000
493	A	2386	MET	0	-0.028	-0.018	36.346	0.000	0.000	0.000	0.000	0.000	0.000
494	A	2387	HIS	0	0.046	0.020	32.744	0.000	0.000	0.000	0.000	0.000	0.000
495	A	2388	ARG	1	0.831	0.928	30.865	0.074	0.074	0.000	0.000	0.000	0.000
496	A	2389	PRO	0	-0.008	0.011	26.870	0.005	0.005	0.000	0.000	0.000	0.000
497	A	2390	VAL	0	-0.020	-0.016	29.028	-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)