FMO DATABASE

FMODB ID: GN941

Calculation Name: 4C0D-A-Xray372

Preferred Name: CCR4-NOT transcription complex subunit 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4C0D

Chain ID: A

ChEMBL ID: CHEMBL4105919

UniProt ID: A5YKK6

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	512
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10249574.76398
FMO2-HF: Nuclear repulsion	10042553.672469
FMO2-HF: Total energy	-207021.091511
FMO2-MP2: Total energy	-207624.433531

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:1842:TYR)

Summations of interaction energy for fragment #1(A:1842:TYR)

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.
0.035000000000003	1.848	0.025	-0.689	-1.15	0.002

Interaction energy analysis for fragmet #1(A:1842:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / 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	1844	ASP	-1	-0.792	-0.874	3.712	-2.472	-0.977	0.023	-0.546	-0.972	0.003
4	A	1845	PRO	0	-0.019	-0.004	3.685	-0.628	-0.310	0.002	-0.143	-0.178	-0.001
5	A	1846	PRO	0	0.034	0.003	5.743	0.051	0.051	0.000	0.000	0.000	0.000
6	A	1847	GLY	0	0.024	0.012	7.435	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	1848	LEU	0	-0.045	-0.019	8.839	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	1849	ARG	1	0.887	0.917	9.014	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	1850	GLU	-1	-0.813	-0.901	10.578	0.081	0.081	0.000	0.000	0.000	0.000
10	A	1851	LYS	1	0.860	0.930	13.475	0.187	0.187	0.000	0.000	0.000	0.000
11	A	1852	ALA	0	0.033	0.015	13.768	0.012	0.012	0.000	0.000	0.000	0.000
12	A	1853	GLU	-1	-0.785	-0.872	14.971	0.023	0.023	0.000	0.000	0.000	0.000
13	A	1854	TYR	0	-0.054	-0.026	16.746	0.015	0.015	0.000	0.000	0.000	0.000
14	A	1855	LEU	0	-0.003	0.000	17.957	0.006	0.006	0.000	0.000	0.000	0.000
15	A	1856	LEU	0	0.029	0.002	19.205	0.007	0.007	0.000	0.000	0.000	0.000
16	A	1857	ARG	1	0.847	0.913	18.825	0.052	0.052	0.000	0.000	0.000	0.000
17	A	1858	GLU	-1	-0.839	-0.929	22.743	-0.060	-0.060	0.000	0.000	0.000	0.000
18	A	1859	TRP	0	-0.058	-0.018	23.984	0.007	0.007	0.000	0.000	0.000	0.000
19	A	1860	VAL	0	-0.018	-0.015	24.319	0.005	0.005	0.000	0.000	0.000	0.000
20	A	1861	ASN	0	-0.071	-0.023	26.712	0.011	0.011	0.000	0.000	0.000	0.000
21	A	1862	LEU	0	-0.014	-0.022	27.737	0.004	0.004	0.000	0.000	0.000	0.000
22	A	1863	TYR	0	-0.051	-0.027	29.541	0.003	0.003	0.000	0.000	0.000	0.000
23	A	1864	HIS	0	-0.055	-0.036	29.314	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	1865	SER	0	0.005	0.017	33.260	0.012	0.012	0.000	0.000	0.000	0.000
25	A	1866	ALA	0	-0.005	0.002	34.914	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	1867	ALA	0	-0.023	-0.021	35.806	0.002	0.002	0.000	0.000	0.000	0.000
27	A	1868	ALA	0	0.070	0.042	37.837	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	1869	GLY	0	0.027	0.008	38.462	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	1870	ARG	1	0.935	0.940	38.384	0.092	0.092	0.000	0.000	0.000	0.000
30	A	1871	ASP	-1	-0.788	-0.874	37.625	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	1872	SER	0	0.022	0.018	34.360	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	1873	THR	0	-0.057	-0.033	33.574	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	1874	LYS	1	0.891	0.952	34.165	0.072	0.072	0.000	0.000	0.000	0.000
34	A	1875	ALA	0	0.058	0.032	31.436	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	1876	PHE	0	0.030	0.009	27.599	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	1877	SER	0	-0.049	-0.027	29.158	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	1878	ALA	0	0.031	0.011	29.799	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	1879	PHE	0	0.004	0.007	22.233	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	1880	VAL	0	0.039	0.012	24.949	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	1881	GLY	0	0.020	0.023	25.157	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	1882	GLN	0	0.016	0.010	22.815	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	1883	MET	0	0.020	0.006	19.951	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	1884	HIS	0	-0.066	-0.043	20.445	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	1885	GLN	0	-0.032	-0.008	21.560	0.005	0.005	0.000	0.000	0.000	0.000
45	A	1886	GLN	0	0.005	-0.006	17.662	0.009	0.009	0.000	0.000	0.000	0.000
46	A	1887	GLY	0	-0.027	-0.013	16.999	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	1888	ILE	0	0.005	0.002	15.006	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	1889	LEU	0	-0.009	-0.020	16.786	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	1890	LYS	1	0.939	0.981	17.673	0.254	0.254	0.000	0.000	0.000	0.000
50	A	1891	THR	0	0.018	0.006	15.046	0.000	0.000	0.000	0.000	0.000	0.000
51	A	1892	ASP	-1	-0.774	-0.872	17.015	-0.589	-0.589	0.000	0.000	0.000	0.000
52	A	1893	ASP	-1	-0.821	-0.868	10.745	-1.660	-1.660	0.000	0.000	0.000	0.000
53	A	1894	LEU	0	0.026	0.012	11.384	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	1895	ILE	0	-0.004	0.005	13.702	0.010	0.010	0.000	0.000	0.000	0.000
55	A	1896	THR	0	0.002	-0.016	12.465	0.089	0.089	0.000	0.000	0.000	0.000
56	A	1897	ARG	1	0.781	0.850	6.655	2.540	2.540	0.000	0.000	0.000	0.000
57	A	1898	PHE	0	0.009	0.011	12.201	0.060	0.060	0.000	0.000	0.000	0.000
58	A	1899	PHE	0	0.043	0.015	14.876	0.072	0.072	0.000	0.000	0.000	0.000
59	A	1900	ARG	1	0.806	0.891	7.494	2.046	2.046	0.000	0.000	0.000	0.000
60	A	1901	LEU	0	0.022	0.018	9.537	0.118	0.118	0.000	0.000	0.000	0.000
61	A	1902	CYS	0	-0.055	-0.024	13.539	0.123	0.123	0.000	0.000	0.000	0.000
62	A	1903	THR	0	-0.001	-0.012	15.615	0.083	0.083	0.000	0.000	0.000	0.000
63	A	1904	GLU	-1	-0.818	-0.919	10.044	-1.098	-1.098	0.000	0.000	0.000	0.000
64	A	1905	MET	0	-0.038	-0.002	14.539	0.091	0.091	0.000	0.000	0.000	0.000
65	A	1906	CYS	0	-0.042	-0.018	17.218	0.062	0.062	0.000	0.000	0.000	0.000
66	A	1907	VAL	0	0.007	0.013	15.828	0.049	0.049	0.000	0.000	0.000	0.000
67	A	1908	GLU	-1	-0.739	-0.857	14.657	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	1909	ILE	0	-0.059	-0.023	17.659	0.046	0.046	0.000	0.000	0.000	0.000
69	A	1910	SER	0	-0.011	-0.030	21.125	0.027	0.027	0.000	0.000	0.000	0.000
70	A	1911	TYR	0	0.014	-0.026	17.302	0.033	0.033	0.000	0.000	0.000	0.000
71	A	1912	ARG	1	0.832	0.906	16.261	0.057	0.057	0.000	0.000	0.000	0.000
72	A	1913	ALA	0	0.006	0.013	22.304	0.018	0.018	0.000	0.000	0.000	0.000
73	A	1914	GLN	0	-0.013	-0.015	24.115	0.018	0.018	0.000	0.000	0.000	0.000
74	A	1915	ALA	0	0.026	0.013	22.973	0.011	0.011	0.000	0.000	0.000	0.000
75	A	1916	GLU	-1	-0.809	-0.883	25.098	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	1917	GLN	0	0.021	-0.008	27.788	0.001	0.001	0.000	0.000	0.000	0.000
77	A	1918	GLN	0	-0.031	-0.021	27.488	0.009	0.009	0.000	0.000	0.000	0.000
78	A	1919	HIS	0	-0.042	-0.018	24.940	0.016	0.016	0.000	0.000	0.000	0.000
79	A	1920	ASN	0	-0.076	-0.029	30.101	0.012	0.012	0.000	0.000	0.000	0.000
80	A	1921	PRO	0	0.034	0.012	33.143	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	1922	ALA	0	-0.011	0.005	34.884	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	1923	ALA	0	-0.017	0.000	33.394	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	1924	ASN	0	0.034	0.004	35.119	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	1925	PRO	0	0.101	0.034	33.315	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	1926	THR	0	-0.034	-0.021	33.200	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	1927	MET	0	-0.023	0.016	32.043	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	1928	ILE	0	0.028	0.017	28.643	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	1929	ARG	1	0.946	0.970	29.215	0.077	0.077	0.000	0.000	0.000	0.000
89	A	1930	ALA	0	0.003	0.009	29.942	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	1931	LYS	1	0.853	0.906	27.870	0.033	0.033	0.000	0.000	0.000	0.000
91	A	1932	CYS	0	-0.041	0.003	25.716	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	1933	TYR	0	-0.023	-0.043	26.410	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	1934	HIS	0	0.041	0.040	28.822	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	1935	ASN	0	0.006	-0.015	23.838	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	1936	LEU	0	-0.030	-0.004	22.486	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	1937	ASP	-1	-0.790	-0.888	25.342	-0.188	-0.188	0.000	0.000	0.000	0.000
97	A	1938	ALA	0	0.018	0.024	26.239	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	1939	PHE	0	0.014	-0.004	19.295	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	1940	VAL	0	0.005	0.006	24.596	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	1941	ARG	1	0.867	0.923	26.781	0.158	0.158	0.000	0.000	0.000	0.000
101	A	1942	LEU	0	-0.006	0.004	22.461	0.002	0.002	0.000	0.000	0.000	0.000
102	A	1943	ILE	0	0.018	0.005	22.181	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	1944	ALA	0	-0.007	0.002	25.683	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	1945	LEU	0	-0.036	-0.011	29.212	0.009	0.009	0.000	0.000	0.000	0.000
105	A	1946	LEU	0	0.013	0.004	23.226	0.006	0.006	0.000	0.000	0.000	0.000
106	A	1947	VAL	0	-0.015	-0.010	26.460	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1948	LYS	1	0.768	0.882	28.715	0.190	0.190	0.000	0.000	0.000	0.000
108	A	1949	HIS	0	-0.060	-0.046	30.552	0.021	0.021	0.000	0.000	0.000	0.000
109	A	1950	SER	0	-0.016	0.012	27.476	0.004	0.004	0.000	0.000	0.000	0.000
110	A	1951	GLY	0	0.041	0.035	29.537	0.001	0.001	0.000	0.000	0.000	0.000
111	A	1952	GLU	-1	-0.855	-0.946	31.821	-0.147	-0.147	0.000	0.000	0.000	0.000
112	A	1953	ALA	0	-0.027	-0.011	35.434	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	1954	THR	0	0.013	0.004	38.043	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	1955	ASN	0	-0.031	0.003	32.675	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	1956	THR	0	0.059	0.014	32.752	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	1957	VAL	0	0.026	0.014	29.561	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	1958	THR	0	0.014	-0.003	28.079	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	1959	LYS	1	0.789	0.913	27.522	0.186	0.186	0.000	0.000	0.000	0.000
119	A	1960	ILE	0	0.035	0.011	27.980	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	1961	ASN	0	0.001	0.001	24.975	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	1962	LEU	0	-0.004	0.010	22.352	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	1963	LEU	0	0.022	0.015	23.148	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	1964	ASN	0	-0.037	-0.042	23.624	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	1965	LYS	1	0.786	0.891	17.250	0.653	0.653	0.000	0.000	0.000	0.000
125	A	1966	VAL	0	0.007	-0.002	18.848	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	1967	LEU	0	-0.019	-0.005	19.548	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	1968	GLY	0	0.027	0.013	18.702	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	1969	ILE	0	-0.030	-0.007	14.298	-0.076	-0.076	0.000	0.000	0.000	0.000
129	A	1970	VAL	0	-0.008	-0.001	15.315	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	1971	VAL	0	-0.015	-0.015	17.069	0.006	0.006	0.000	0.000	0.000	0.000
131	A	1972	GLY	0	0.003	0.007	13.791	0.004	0.004	0.000	0.000	0.000	0.000
132	A	1973	VAL	0	-0.004	-0.007	12.193	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	1974	LEU	0	-0.028	-0.004	13.369	0.033	0.033	0.000	0.000	0.000	0.000
134	A	1975	LEU	0	-0.016	-0.021	14.424	0.056	0.056	0.000	0.000	0.000	0.000
135	A	1976	GLN	0	-0.020	-0.004	8.194	-0.254	-0.254	0.000	0.000	0.000	0.000
136	A	1977	ASP	-1	-0.747	-0.821	11.553	-0.328	-0.328	0.000	0.000	0.000	0.000
137	A	1978	HIS	0	0.010	-0.011	13.392	0.119	0.119	0.000	0.000	0.000	0.000
138	A	1979	ASP	-1	-0.934	-0.966	11.271	-0.652	-0.652	0.000	0.000	0.000	0.000
139	A	1980	VAL	0	-0.006	-0.002	9.495	0.082	0.082	0.000	0.000	0.000	0.000
140	A	1981	ARG	1	0.766	0.881	12.302	0.353	0.353	0.000	0.000	0.000	0.000
141	A	1982	GLN	0	-0.032	-0.014	15.490	0.079	0.079	0.000	0.000	0.000	0.000
142	A	1983	SER	0	-0.068	-0.055	18.157	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	1984	GLU	-1	-0.891	-0.920	18.435	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	1985	PHE	0	-0.048	-0.015	17.276	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	1986	GLN	0	-0.006	-0.008	19.550	0.027	0.027	0.000	0.000	0.000	0.000
146	A	1987	GLN	0	0.051	0.021	21.034	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	1988	LEU	0	-0.023	-0.013	23.337	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	1989	PRO	0	0.014	0.007	20.236	0.004	0.004	0.000	0.000	0.000	0.000
149	A	1990	TYR	0	0.032	-0.021	16.245	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	1991	HIS	0	-0.054	-0.040	22.092	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	1992	ARG	1	0.814	0.902	25.793	0.168	0.168	0.000	0.000	0.000	0.000
152	A	1993	ILE	0	0.041	0.014	20.871	0.007	0.007	0.000	0.000	0.000	0.000
153	A	1994	PHE	0	0.017	-0.002	20.939	0.008	0.008	0.000	0.000	0.000	0.000
154	A	1995	ILE	0	-0.003	0.001	26.289	0.013	0.013	0.000	0.000	0.000	0.000
155	A	1996	MET	0	-0.027	-0.006	29.033	0.015	0.015	0.000	0.000	0.000	0.000
156	A	1997	LEU	0	0.026	0.020	25.177	0.009	0.009	0.000	0.000	0.000	0.000
157	A	1998	LEU	0	-0.021	-0.003	28.986	0.007	0.007	0.000	0.000	0.000	0.000
158	A	1999	LEU	0	-0.024	-0.016	31.201	0.013	0.013	0.000	0.000	0.000	0.000
159	A	2000	GLU	-1	-0.783	-0.884	31.333	-0.173	-0.173	0.000	0.000	0.000	0.000
160	A	2001	LEU	0	-0.021	-0.020	28.707	0.006	0.006	0.000	0.000	0.000	0.000
161	A	2002	ASN	0	-0.042	-0.031	33.135	0.009	0.009	0.000	0.000	0.000	0.000
162	A	2003	ALA	0	0.043	0.040	36.436	0.011	0.011	0.000	0.000	0.000	0.000
163	A	2004	PRO	0	0.007	0.013	38.451	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	2005	GLU	-1	-0.830	-0.922	36.983	-0.156	-0.156	0.000	0.000	0.000	0.000
165	A	2006	HIS	0	0.048	0.016	39.886	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	2007	VAL	0	0.011	0.008	35.390	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	2008	LEU	0	-0.003	0.019	33.888	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	2009	GLU	-1	-0.821	-0.888	36.772	-0.151	-0.151	0.000	0.000	0.000	0.000
169	A	2010	THR	0	-0.075	-0.053	39.030	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	2011	ILE	0	-0.020	-0.004	32.497	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	2012	ASN	0	0.027	0.023	34.496	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	2013	PHE	0	0.041	0.011	35.129	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	2014	GLN	0	0.060	0.027	31.837	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	2015	THR	0	-0.006	-0.006	30.657	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	2016	LEU	0	-0.008	-0.008	30.527	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	2017	THR	0	-0.001	-0.009	30.130	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	2018	ALA	0	0.004	0.015	26.607	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	2019	PHE	0	0.020	0.012	26.525	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	2020	CYS	0	-0.022	-0.012	28.024	0.000	0.000	0.000	0.000	0.000	0.000
180	A	2021	ASN	0	0.002	-0.007	25.640	0.008	0.008	0.000	0.000	0.000	0.000
181	A	2022	THR	0	-0.003	-0.009	22.908	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	2023	PHE	0	0.029	-0.004	24.020	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	2024	HIS	0	-0.021	-0.001	26.233	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	2025	ILE	0	0.003	0.013	20.014	0.002	0.002	0.000	0.000	0.000	0.000
185	A	2026	LEU	0	-0.037	-0.002	19.835	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	2027	ARG	1	0.875	0.940	22.822	0.350	0.350	0.000	0.000	0.000	0.000
187	A	2028	PRO	0	0.074	0.036	24.098	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	2029	THR	0	-0.040	-0.036	25.262	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	2030	LYS	1	0.873	0.934	20.542	0.381	0.381	0.000	0.000	0.000	0.000
190	A	2031	ALA	0	0.055	0.046	19.975	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	2032	PRO	0	0.034	0.014	21.444	0.020	0.020	0.000	0.000	0.000	0.000
192	A	2033	GLY	0	0.016	0.013	22.356	0.022	0.022	0.000	0.000	0.000	0.000
193	A	2034	PHE	0	0.001	-0.013	22.185	0.006	0.006	0.000	0.000	0.000	0.000
194	A	2035	VAL	0	-0.027	-0.005	24.188	0.009	0.009	0.000	0.000	0.000	0.000
195	A	2036	TYR	0	-0.049	-0.038	27.571	0.007	0.007	0.000	0.000	0.000	0.000
196	A	2037	ALA	0	0.092	0.046	26.314	0.005	0.005	0.000	0.000	0.000	0.000
197	A	2038	TRP	0	-0.045	-0.033	26.031	0.013	0.013	0.000	0.000	0.000	0.000
198	A	2039	LEU	0	0.025	0.009	28.271	0.005	0.005	0.000	0.000	0.000	0.000
199	A	2040	GLU	-1	-0.910	-0.925	31.194	-0.157	-0.157	0.000	0.000	0.000	0.000
200	A	2041	LEU	0	-0.049	-0.025	26.893	0.006	0.006	0.000	0.000	0.000	0.000
201	A	2042	ILE	0	0.000	0.006	30.247	0.005	0.005	0.000	0.000	0.000	0.000
202	A	2043	SER	0	-0.059	-0.048	33.322	0.011	0.011	0.000	0.000	0.000	0.000
203	A	2044	HIS	0	0.047	0.032	34.210	0.013	0.013	0.000	0.000	0.000	0.000
204	A	2045	ARG	1	0.995	0.988	36.472	0.117	0.117	0.000	0.000	0.000	0.000
205	A	2046	ILE	0	0.004	0.003	36.295	0.003	0.003	0.000	0.000	0.000	0.000
206	A	2047	PHE	0	0.024	0.016	32.608	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	2048	ILE	0	0.034	0.019	36.573	0.000	0.000	0.000	0.000	0.000	0.000
208	A	2049	ALA	0	0.015	0.014	39.454	0.002	0.002	0.000	0.000	0.000	0.000
209	A	2050	ARG	1	0.763	0.853	37.902	0.156	0.156	0.000	0.000	0.000	0.000
210	A	2051	MET	0	-0.016	0.020	35.480	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	2052	LEU	0	-0.055	-0.032	38.838	0.001	0.001	0.000	0.000	0.000	0.000
212	A	2053	ALA	0	-0.008	0.006	42.351	0.006	0.006	0.000	0.000	0.000	0.000
213	A	2054	HIS	0	-0.029	-0.020	42.001	0.002	0.002	0.000	0.000	0.000	0.000
214	A	2055	THR	0	-0.013	-0.011	39.646	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	2056	PRO	0	0.015	0.018	41.994	0.004	0.004	0.000	0.000	0.000	0.000
216	A	2057	GLN	0	0.029	-0.012	43.869	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	2058	GLN	0	0.034	0.028	43.981	0.001	0.001	0.000	0.000	0.000	0.000
218	A	2059	LYS	1	0.879	0.935	39.970	0.143	0.143	0.000	0.000	0.000	0.000
219	A	2060	GLY	0	0.065	0.040	37.616	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	2061	TRP	0	-0.026	-0.014	37.775	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	2062	PRO	0	0.016	0.013	37.524	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	2063	MET	0	0.003	0.008	30.900	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	2064	TYR	0	0.002	-0.019	34.344	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	2065	ALA	0	0.016	0.008	36.437	0.002	0.002	0.000	0.000	0.000	0.000
225	A	2066	GLN	0	-0.044	-0.030	31.119	0.010	0.010	0.000	0.000	0.000	0.000
226	A	2067	LEU	0	0.009	0.001	30.224	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	2068	LEU	0	0.015	0.007	32.973	0.001	0.001	0.000	0.000	0.000	0.000
228	A	2069	ILE	0	-0.004	-0.001	34.260	0.004	0.004	0.000	0.000	0.000	0.000
229	A	2070	ASP	-1	-0.807	-0.892	29.905	-0.243	-0.243	0.000	0.000	0.000	0.000
230	A	2071	LEU	0	-0.006	0.003	31.523	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	2072	PHE	0	0.004	-0.017	33.204	0.006	0.006	0.000	0.000	0.000	0.000
232	A	2073	LYS	1	0.875	0.932	31.555	0.216	0.216	0.000	0.000	0.000	0.000
233	A	2074	TYR	0	0.005	0.002	27.772	0.001	0.001	0.000	0.000	0.000	0.000
234	A	2075	LEU	0	-0.001	-0.009	31.597	0.009	0.009	0.000	0.000	0.000	0.000
235	A	2076	ALA	0	0.020	0.016	35.034	0.009	0.009	0.000	0.000	0.000	0.000
236	A	2077	PRO	0	-0.042	-0.022	32.263	0.010	0.010	0.000	0.000	0.000	0.000
237	A	2078	PHE	0	0.019	0.006	30.197	0.010	0.010	0.000	0.000	0.000	0.000
238	A	2079	LEU	0	-0.016	-0.018	36.259	0.008	0.008	0.000	0.000	0.000	0.000
239	A	2080	ARG	1	0.960	1.000	36.837	0.115	0.115	0.000	0.000	0.000	0.000
240	A	2081	ASN	0	-0.067	-0.026	37.467	0.009	0.009	0.000	0.000	0.000	0.000
241	A	2082	VAL	0	0.022	0.014	40.894	0.000	0.000	0.000	0.000	0.000	0.000
242	A	2083	GLU	-1	-0.789	-0.867	39.885	-0.068	-0.068	0.000	0.000	0.000	0.000
243	A	2084	LEU	0	-0.002	0.002	37.472	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	2085	THR	0	0.074	0.030	34.217	0.003	0.003	0.000	0.000	0.000	0.000
245	A	2086	LYS	1	0.862	0.897	37.262	0.065	0.065	0.000	0.000	0.000	0.000
246	A	2087	PRO	0	0.076	0.030	32.546	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	2088	MET	0	0.043	0.042	32.829	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	2089	GLN	0	-0.048	-0.027	35.464	0.000	0.000	0.000	0.000	0.000	0.000
249	A	2090	ILE	0	0.002	0.007	36.174	0.002	0.002	0.000	0.000	0.000	0.000
250	A	2091	LEU	0	0.042	0.023	32.068	0.000	0.000	0.000	0.000	0.000	0.000
251	A	2092	TYR	0	0.019	0.019	35.788	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	2093	LYS	1	0.919	0.953	38.948	0.087	0.087	0.000	0.000	0.000	0.000
253	A	2094	GLY	0	-0.002	0.003	37.631	0.002	0.002	0.000	0.000	0.000	0.000
254	A	2095	THR	0	0.014	-0.008	37.029	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	2096	LEU	0	-0.003	-0.005	38.964	0.001	0.001	0.000	0.000	0.000	0.000
256	A	2097	ARG	1	0.931	0.971	41.457	0.094	0.094	0.000	0.000	0.000	0.000
257	A	2098	VAL	0	0.042	0.024	37.904	0.002	0.002	0.000	0.000	0.000	0.000
258	A	2099	LEU	0	0.009	0.000	40.871	0.000	0.000	0.000	0.000	0.000	0.000
259	A	2100	LEU	0	0.000	0.000	43.149	0.003	0.003	0.000	0.000	0.000	0.000
260	A	2101	VAL	0	-0.007	0.005	43.445	0.003	0.003	0.000	0.000	0.000	0.000
261	A	2102	LEU	0	-0.018	-0.010	40.207	0.001	0.001	0.000	0.000	0.000	0.000
262	A	2103	LEU	0	-0.032	-0.015	44.837	0.001	0.001	0.000	0.000	0.000	0.000
263	A	2104	HIS	0	-0.086	-0.043	48.151	0.007	0.007	0.000	0.000	0.000	0.000
264	A	2105	ASP	-1	-0.855	-0.922	46.657	-0.096	-0.096	0.000	0.000	0.000	0.000
265	A	2106	PHE	0	-0.041	-0.025	44.477	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	2107	PRO	0	0.056	0.030	47.007	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	2108	GLU	-1	-0.736	-0.855	49.121	-0.095	-0.095	0.000	0.000	0.000	0.000
268	A	2109	PHE	0	0.005	0.008	39.701	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	2110	LEU	0	-0.010	-0.010	43.275	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	2111	CYS	0	-0.083	-0.020	45.836	0.001	0.001	0.000	0.000	0.000	0.000
271	A	2112	ASP	-1	-0.860	-0.937	46.518	-0.106	-0.106	0.000	0.000	0.000	0.000
272	A	2113	TYR	0	0.011	-0.012	41.088	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	2114	HIS	0	0.013	0.012	43.311	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	2115	TYR	0	-0.017	-0.019	43.293	0.002	0.002	0.000	0.000	0.000	0.000
275	A	2116	GLY	0	0.063	0.023	40.873	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	2117	PHE	0	-0.033	-0.012	38.951	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	2118	CYS	0	-0.035	-0.026	41.343	0.003	0.003	0.000	0.000	0.000	0.000
278	A	2119	ASP	-1	-0.785	-0.864	40.702	-0.116	-0.116	0.000	0.000	0.000	0.000
279	A	2120	VAL	0	-0.084	-0.027	36.129	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	2121	ILE	0	-0.044	-0.019	39.106	0.001	0.001	0.000	0.000	0.000	0.000
281	A	2122	PRO	0	0.008	0.009	39.572	0.004	0.004	0.000	0.000	0.000	0.000
282	A	2123	PRO	0	0.025	0.007	42.424	0.002	0.002	0.000	0.000	0.000	0.000
283	A	2124	ASN	0	0.061	0.012	43.441	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2125	CYS	0	-0.045	-0.002	42.469	0.001	0.001	0.000	0.000	0.000	0.000
285	A	2126	ILE	0	-0.009	-0.011	45.076	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	2127	GLN	0	0.026	0.008	46.877	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	2128	LEU	0	-0.012	0.002	40.800	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	2129	ARG	1	0.890	0.951	45.004	0.083	0.083	0.000	0.000	0.000	0.000
289	A	2130	ASN	0	-0.009	-0.016	47.229	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	2131	LEU	0	-0.029	-0.008	45.369	0.001	0.001	0.000	0.000	0.000	0.000
291	A	2132	ILE	0	-0.005	0.002	42.973	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	2133	LEU	0	-0.043	-0.026	47.543	0.000	0.000	0.000	0.000	0.000	0.000
293	A	2134	SER	0	-0.045	-0.047	50.965	0.004	0.004	0.000	0.000	0.000	0.000
294	A	2135	ALA	0	0.005	0.022	49.138	0.002	0.002	0.000	0.000	0.000	0.000
295	A	2136	PHE	0	-0.025	-0.022	51.234	0.001	0.001	0.000	0.000	0.000	0.000
296	A	2137	PRO	0	0.025	0.007	53.454	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	2138	ARG	1	0.838	0.879	50.090	0.096	0.096	0.000	0.000	0.000	0.000
298	A	2139	ASN	0	-0.019	0.005	56.205	0.000	0.000	0.000	0.000	0.000	0.000
299	A	2140	MET	0	-0.042	-0.008	58.031	0.002	0.002	0.000	0.000	0.000	0.000
300	A	2141	ARG	1	0.916	0.959	60.250	0.059	0.059	0.000	0.000	0.000	0.000
301	A	2142	LEU	0	-0.043	-0.016	58.334	0.002	0.002	0.000	0.000	0.000	0.000
302	A	2143	PRO	0	0.048	0.027	62.822	0.001	0.001	0.000	0.000	0.000	0.000
303	A	2144	ASP	-1	-0.762	-0.875	65.166	-0.050	-0.050	0.000	0.000	0.000	0.000
304	A	2145	PRO	0	-0.041	-0.018	63.265	0.001	0.001	0.000	0.000	0.000	0.000
305	A	2146	PHE	0	-0.053	-0.034	63.982	0.000	0.000	0.000	0.000	0.000	0.000
306	A	2147	THR	0	-0.066	-0.044	68.621	0.002	0.002	0.000	0.000	0.000	0.000
307	A	2148	PRO	0	-0.025	-0.007	68.340	0.000	0.000	0.000	0.000	0.000	0.000
308	A	2149	ASN	0	-0.027	-0.020	70.954	0.002	0.002	0.000	0.000	0.000	0.000
309	A	2150	LEU	0	-0.014	-0.007	72.633	0.001	0.001	0.000	0.000	0.000	0.000
310	A	2151	LYS	1	0.889	0.931	68.611	0.051	0.051	0.000	0.000	0.000	0.000
311	A	2152	VAL	0	0.011	-0.003	69.794	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	2153	ASP	-1	-0.830	-0.903	69.865	-0.048	-0.048	0.000	0.000	0.000	0.000
313	A	2154	MET	0	-0.017	0.002	65.347	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	2155	LEU	0	-0.009	-0.004	66.318	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	2156	SER	0	0.002	-0.011	65.638	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2157	GLU	-1	-0.819	-0.915	61.266	-0.067	-0.067	0.000	0.000	0.000	0.000
317	A	2158	ILE	0	-0.088	-0.035	62.297	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	2159	ASN	0	-0.044	-0.031	63.523	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	2160	ILE	0	-0.007	0.014	58.444	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	2161	ALA	0	0.031	0.012	56.600	0.000	0.000	0.000	0.000	0.000	0.000
321	A	2162	PRO	0	-0.051	-0.023	53.432	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	2163	ARG	1	0.845	0.897	49.667	0.098	0.098	0.000	0.000	0.000	0.000
323	A	2164	ILE	0	0.011	0.007	46.849	0.000	0.000	0.000	0.000	0.000	0.000
324	A	2165	LEU	0	-0.019	0.020	43.961	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	2166	THR	0	-0.032	-0.041	40.975	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	2167	ASN	0	0.023	0.030	42.215	0.012	0.012	0.000	0.000	0.000	0.000
327	A	2168	PHE	0	0.090	0.028	43.202	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	2169	THR	0	-0.062	-0.040	45.137	0.002	0.002	0.000	0.000	0.000	0.000
329	A	2170	GLY	0	-0.001	0.000	42.701	0.003	0.003	0.000	0.000	0.000	0.000
330	A	2171	VAL	0	-0.006	0.003	41.345	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	2172	MET	0	-0.049	-0.012	42.883	0.004	0.004	0.000	0.000	0.000	0.000
332	A	2173	PRO	0	0.051	0.028	43.630	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	2174	PRO	0	0.028	0.004	43.659	0.005	0.005	0.000	0.000	0.000	0.000
334	A	2175	GLN	0	-0.023	0.008	46.685	0.002	0.002	0.000	0.000	0.000	0.000
335	A	2176	PHE	0	0.072	0.032	48.275	0.003	0.003	0.000	0.000	0.000	0.000
336	A	2177	LYS	1	0.861	0.912	48.502	0.094	0.094	0.000	0.000	0.000	0.000
337	A	2178	LYS	1	0.856	0.926	50.636	0.078	0.078	0.000	0.000	0.000	0.000
338	A	2179	ASP	-1	-0.794	-0.904	52.773	-0.069	-0.069	0.000	0.000	0.000	0.000
339	A	2180	LEU	0	0.008	0.011	52.518	0.003	0.003	0.000	0.000	0.000	0.000
340	A	2181	ASP	-1	-0.769	-0.849	53.340	-0.080	-0.080	0.000	0.000	0.000	0.000
341	A	2182	SER	0	-0.038	-0.005	56.295	0.003	0.003	0.000	0.000	0.000	0.000
342	A	2183	TYR	0	0.000	-0.004	58.374	0.002	0.002	0.000	0.000	0.000	0.000
343	A	2184	LEU	0	-0.028	-0.031	56.587	0.002	0.002	0.000	0.000	0.000	0.000
344	A	2185	LYS	1	0.835	0.918	58.961	0.066	0.066	0.000	0.000	0.000	0.000
345	A	2186	THR	0	-0.059	-0.050	62.250	0.002	0.002	0.000	0.000	0.000	0.000
346	A	2187	ARG	1	0.760	0.849	63.605	0.051	0.051	0.000	0.000	0.000	0.000
347	A	2188	SER	0	-0.021	0.015	63.310	0.002	0.002	0.000	0.000	0.000	0.000
348	A	2189	PRO	0	0.046	0.021	60.306	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	2190	VAL	0	0.049	-0.007	61.960	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	2191	THR	0	-0.032	-0.027	59.554	0.000	0.000	0.000	0.000	0.000	0.000
351	A	2192	PHE	0	0.037	0.028	54.485	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	2193	LEU	0	0.002	0.004	56.921	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	2194	SER	0	0.021	0.002	56.958	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	2195	ASP	-1	-0.820	-0.894	54.936	-0.059	-0.059	0.000	0.000	0.000	0.000
355	A	2196	LEU	0	-0.044	-0.006	52.813	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	2197	ARG	1	0.840	0.908	51.817	0.052	0.052	0.000	0.000	0.000	0.000
357	A	2198	SER	0	-0.030	-0.018	51.195	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	2199	ASN	0	-0.057	-0.048	48.389	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	2200	LEU	0	-0.034	-0.007	47.113	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	2201	GLN	0	-0.030	-0.015	46.987	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	2202	VAL	0	-0.020	0.006	42.758	0.002	0.002	0.000	0.000	0.000	0.000
362	A	2203	SER	0	0.010	-0.001	42.818	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	2204	ASN	0	-0.066	-0.042	37.891	0.006	0.006	0.000	0.000	0.000	0.000
364	A	2205	GLU	-1	-0.894	-0.938	36.319	-0.112	-0.112	0.000	0.000	0.000	0.000
365	A	2206	PRO	0	0.000	0.005	35.647	0.005	0.005	0.000	0.000	0.000	0.000
366	A	2207	GLY	0	-0.014	-0.018	37.528	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	2208	ASN	0	-0.078	-0.051	39.653	0.001	0.001	0.000	0.000	0.000	0.000
368	A	2209	ARG	1	0.833	0.894	41.392	0.068	0.068	0.000	0.000	0.000	0.000
369	A	2210	TYR	0	0.004	-0.020	44.096	0.003	0.003	0.000	0.000	0.000	0.000
370	A	2211	ASN	0	0.013	0.026	41.902	-0.007	-0.007	0.000	0.000	0.000	0.000
371	A	2212	LEU	0	0.038	0.000	42.959	0.002	0.002	0.000	0.000	0.000	0.000
372	A	2213	GLN	0	-0.008	-0.008	37.952	0.000	0.000	0.000	0.000	0.000	0.000
373	A	2214	LEU	0	-0.008	0.004	43.300	0.001	0.001	0.000	0.000	0.000	0.000
374	A	2215	ILE	0	0.011	0.010	45.586	0.004	0.004	0.000	0.000	0.000	0.000
375	A	2216	ASN	0	-0.031	-0.042	44.556	0.008	0.008	0.000	0.000	0.000	0.000
376	A	2217	ALA	0	-0.018	-0.004	45.717	0.003	0.003	0.000	0.000	0.000	0.000
377	A	2218	LEU	0	0.003	0.008	47.790	0.002	0.002	0.000	0.000	0.000	0.000
378	A	2219	VAL	0	0.005	0.003	50.782	0.003	0.003	0.000	0.000	0.000	0.000
379	A	2220	LEU	0	-0.003	0.004	49.008	0.003	0.003	0.000	0.000	0.000	0.000
380	A	2221	TYR	0	-0.054	-0.038	50.862	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2222	VAL	0	0.024	0.015	52.800	0.002	0.002	0.000	0.000	0.000	0.000
382	A	2223	GLY	0	0.044	0.014	55.578	0.003	0.003	0.000	0.000	0.000	0.000
383	A	2224	THR	0	-0.073	-0.062	53.790	0.002	0.002	0.000	0.000	0.000	0.000
384	A	2225	GLN	0	0.021	0.004	54.985	0.004	0.004	0.000	0.000	0.000	0.000
385	A	2226	ALA	0	-0.005	0.009	58.110	0.003	0.003	0.000	0.000	0.000	0.000
386	A	2227	ILE	0	-0.032	-0.018	58.418	0.002	0.002	0.000	0.000	0.000	0.000
387	A	2228	ALA	0	0.001	0.007	59.262	0.002	0.002	0.000	0.000	0.000	0.000
388	A	2229	HIS	0	0.027	0.018	61.343	0.003	0.003	0.000	0.000	0.000	0.000
389	A	2230	ILE	0	-0.046	-0.020	63.772	0.002	0.002	0.000	0.000	0.000	0.000
390	A	2231	HIS	0	0.057	0.015	62.713	0.003	0.003	0.000	0.000	0.000	0.000
391	A	2232	ASN	0	-0.057	-0.039	62.513	0.002	0.002	0.000	0.000	0.000	0.000
392	A	2233	LYS	1	0.852	0.944	66.598	0.053	0.053	0.000	0.000	0.000	0.000
393	A	2234	GLY	0	0.004	0.018	69.445	0.002	0.002	0.000	0.000	0.000	0.000
394	A	2235	SER	0	-0.076	-0.035	69.715	0.002	0.002	0.000	0.000	0.000	0.000
395	A	2236	THR	0	0.066	0.036	67.780	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	2237	PRO	0	0.013	0.017	63.771	0.002	0.002	0.000	0.000	0.000	0.000
397	A	2238	SER	0	-0.050	-0.052	66.674	0.001	0.001	0.000	0.000	0.000	0.000
398	A	2239	MET	0	0.034	0.014	67.423	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2240	SER	0	0.043	0.046	69.924	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2241	THR	0	0.021	-0.003	69.193	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2242	ILE	0	-0.018	-0.010	64.618	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	2243	THR	0	-0.048	-0.021	66.003	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	2244	HIS	0	0.031	0.014	68.454	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	2245	SER	0	-0.001	0.013	65.019	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2246	ALA	0	0.031	0.014	62.688	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2247	HIS	0	0.028	-0.003	59.458	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2248	MET	0	0.010	0.016	60.312	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	2249	ASP	-1	-0.764	-0.815	62.548	-0.051	-0.051	0.000	0.000	0.000	0.000
409	A	2250	ILE	0	0.010	0.008	56.127	0.000	0.000	0.000	0.000	0.000	0.000
410	A	2251	PHE	0	-0.010	-0.016	55.661	0.000	0.000	0.000	0.000	0.000	0.000
411	A	2252	GLN	0	0.065	0.031	59.427	0.002	0.002	0.000	0.000	0.000	0.000
412	A	2253	ASN	0	-0.043	-0.031	59.346	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	2254	LEU	0	0.002	-0.008	54.024	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2255	ALA	0	-0.025	-0.004	57.272	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2256	VAL	0	-0.039	-0.027	59.713	0.001	0.001	0.000	0.000	0.000	0.000
416	A	2257	ASP	-1	-0.838	-0.903	59.394	-0.048	-0.048	0.000	0.000	0.000	0.000
417	A	2258	LEU	0	0.001	0.013	53.181	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	2259	ASP	-1	-0.729	-0.818	52.227	-0.060	-0.060	0.000	0.000	0.000	0.000
419	A	2260	THR	0	0.043	0.001	54.926	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	2261	GLU	-1	-0.830	-0.895	46.885	-0.074	-0.074	0.000	0.000	0.000	0.000
421	A	2262	GLY	0	0.059	0.021	50.939	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	2263	ARG	1	0.831	0.911	51.929	0.050	0.050	0.000	0.000	0.000	0.000
423	A	2264	TYR	0	0.000	-0.013	49.087	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	2265	LEU	0	-0.022	-0.010	46.735	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	2266	PHE	0	0.011	0.007	50.230	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	2267	LEU	0	0.040	0.011	52.754	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	2268	ASN	0	0.006	-0.006	49.866	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	2269	ALA	0	0.014	0.024	49.772	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	2270	ILE	0	-0.022	-0.009	50.976	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	2271	ALA	0	0.024	-0.002	53.780	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	2272	ASN	0	-0.040	-0.015	47.759	0.002	0.002	0.000	0.000	0.000	0.000
432	A	2273	GLN	0	-0.001	0.000	50.082	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	2274	LEU	0	-0.053	-0.002	53.611	0.001	0.001	0.000	0.000	0.000	0.000
434	A	2275	ARG	1	0.891	0.944	50.573	0.088	0.088	0.000	0.000	0.000	0.000
435	A	2276	TYR	0	0.057	0.021	53.664	0.002	0.002	0.000	0.000	0.000	0.000
436	A	2277	PRO	0	0.017	-0.002	58.036	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	2278	ASN	0	0.036	0.026	56.351	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	2279	SER	0	0.070	0.027	58.810	0.001	0.001	0.000	0.000	0.000	0.000
439	A	2280	HIS	0	0.009	0.006	53.903	0.004	0.004	0.000	0.000	0.000	0.000
440	A	2281	THR	0	0.011	0.009	57.634	0.001	0.001	0.000	0.000	0.000	0.000
441	A	2282	HIS	0	0.039	0.039	58.807	0.004	0.004	0.000	0.000	0.000	0.000
442	A	2283	TYR	0	0.026	0.018	59.006	0.002	0.002	0.000	0.000	0.000	0.000
443	A	2284	PHE	0	0.032	0.003	55.171	0.001	0.001	0.000	0.000	0.000	0.000
444	A	2285	SER	0	0.025	0.039	59.477	0.001	0.001	0.000	0.000	0.000	0.000
445	A	2286	CYS	0	-0.035	-0.033	61.893	0.002	0.002	0.000	0.000	0.000	0.000
446	A	2287	THR	0	-0.011	-0.015	59.960	0.002	0.002	0.000	0.000	0.000	0.000
447	A	2288	MET	0	-0.014	0.002	57.037	0.001	0.001	0.000	0.000	0.000	0.000
448	A	2289	LEU	0	-0.016	-0.006	61.728	0.001	0.001	0.000	0.000	0.000	0.000
449	A	2290	TYR	0	-0.020	-0.029	65.018	0.002	0.002	0.000	0.000	0.000	0.000
450	A	2291	LEU	0	-0.008	-0.012	60.219	0.001	0.001	0.000	0.000	0.000	0.000
451	A	2292	PHE	0	-0.025	-0.006	64.239	0.001	0.001	0.000	0.000	0.000	0.000
452	A	2293	ALA	0	-0.017	-0.006	65.796	0.002	0.002	0.000	0.000	0.000	0.000
453	A	2294	GLU	-1	-0.939	-0.965	68.141	-0.040	-0.040	0.000	0.000	0.000	0.000
454	A	2295	ALA	0	-0.060	-0.023	66.082	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	2296	ASN	0	-0.031	-0.020	66.105	0.001	0.001	0.000	0.000	0.000	0.000
456	A	2297	THR	0	0.045	0.011	64.434	0.001	0.001	0.000	0.000	0.000	0.000
457	A	2298	GLU	-1	-0.722	-0.853	65.795	-0.039	-0.039	0.000	0.000	0.000	0.000
458	A	2299	ALA	0	0.008	0.002	61.849	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	2300	ILE	0	-0.040	-0.006	61.126	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	2301	GLN	0	0.029	-0.001	61.728	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	2302	GLU	-1	-0.863	-0.900	60.340	-0.047	-0.047	0.000	0.000	0.000	0.000
462	A	2303	GLN	0	-0.049	-0.044	56.234	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	2304	ILE	0	0.002	0.002	58.164	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	2305	THR	0	-0.025	-0.027	59.622	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	2306	ARG	1	0.820	0.894	52.470	0.059	0.059	0.000	0.000	0.000	0.000
466	A	2307	VAL	0	-0.028	-0.011	53.976	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	2308	LEU	0	-0.030	-0.027	55.853	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	2309	LEU	0	0.046	0.027	58.216	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	2310	GLU	-1	-0.768	-0.844	51.869	-0.068	-0.068	0.000	0.000	0.000	0.000
470	A	2311	ARG	1	0.824	0.898	50.754	0.076	0.076	0.000	0.000	0.000	0.000
471	A	2312	LEU	0	0.002	-0.009	54.621	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	2313	ILE	0	0.006	0.016	56.893	0.001	0.001	0.000	0.000	0.000	0.000
473	A	2314	VAL	0	-0.035	0.003	51.515	0.000	0.000	0.000	0.000	0.000	0.000
474	A	2315	ASN	0	-0.015	-0.020	52.793	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2316	ARG	1	0.960	1.008	53.673	0.056	0.056	0.000	0.000	0.000	0.000
476	A	2317	PRO	0	-0.003	0.000	50.891	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	2318	HIS	0	0.026	-0.009	53.813	0.000	0.000	0.000	0.000	0.000	0.000
478	A	2319	PRO	0	0.008	0.011	53.123	0.001	0.001	0.000	0.000	0.000	0.000
479	A	2320	TRP	0	0.028	-0.005	55.892	0.001	0.001	0.000	0.000	0.000	0.000
480	A	2321	GLY	0	0.015	0.008	58.831	0.002	0.002	0.000	0.000	0.000	0.000
481	A	2322	LEU	0	-0.005	0.000	55.348	0.001	0.001	0.000	0.000	0.000	0.000
482	A	2323	LEU	0	0.023	0.019	58.905	0.002	0.002	0.000	0.000	0.000	0.000
483	A	2324	ILE	0	-0.008	0.005	61.559	0.002	0.002	0.000	0.000	0.000	0.000
484	A	2325	THR	0	-0.031	-0.039	61.065	0.001	0.001	0.000	0.000	0.000	0.000
485	A	2326	PHE	0	0.017	0.002	61.720	0.001	0.001	0.000	0.000	0.000	0.000
486	A	2327	ILE	0	0.027	0.008	63.648	0.002	0.002	0.000	0.000	0.000	0.000
487	A	2328	GLU	-1	-0.853	-0.920	66.711	-0.043	-0.043	0.000	0.000	0.000	0.000
488	A	2329	LEU	0	-0.026	-0.011	64.157	0.002	0.002	0.000	0.000	0.000	0.000
489	A	2330	ILE	0	-0.035	-0.004	66.774	0.002	0.002	0.000	0.000	0.000	0.000
490	A	2331	LYS	1	0.875	0.934	69.891	0.046	0.046	0.000	0.000	0.000	0.000
491	A	2332	ASN	0	-0.031	-0.017	71.892	0.003	0.003	0.000	0.000	0.000	0.000
492	A	2333	PRO	0	0.028	-0.006	73.349	0.000	0.000	0.000	0.000	0.000	0.000
493	A	2334	ALA	0	-0.024	0.000	73.843	0.001	0.001	0.000	0.000	0.000	0.000
494	A	2335	PHE	0	0.003	0.007	69.246	0.000	0.000	0.000	0.000	0.000	0.000
495	A	2336	LYS	1	0.938	0.961	71.673	0.034	0.034	0.000	0.000	0.000	0.000
496	A	2337	PHE	0	0.036	0.021	66.122	0.000	0.000	0.000	0.000	0.000	0.000
497	A	2338	TRP	0	0.065	0.017	70.805	0.000	0.000	0.000	0.000	0.000	0.000
498	A	2339	ASN	0	-0.076	-0.032	72.789	0.001	0.001	0.000	0.000	0.000	0.000
499	A	2340	HIS	1	0.825	0.913	68.928	0.040	0.040	0.000	0.000	0.000	0.000
500	A	2341	GLU	-1	-0.794	-0.873	69.489	-0.032	-0.032	0.000	0.000	0.000	0.000
501	A	2342	PHE	0	-0.026	-0.024	64.542	0.000	0.000	0.000	0.000	0.000	0.000
502	A	2343	VAL	0	-0.078	-0.030	66.047	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	2344	HIS	1	0.860	0.902	68.347	0.033	0.033	0.000	0.000	0.000	0.000
504	A	2345	CYS	0	-0.065	-0.015	65.481	0.001	0.001	0.000	0.000	0.000	0.000
505	A	2346	ALA	0	0.030	0.018	64.963	0.001	0.001	0.000	0.000	0.000	0.000
506	A	2347	PRO	0	0.050	0.031	66.971	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	2348	GLU	-1	-0.861	-0.940	63.497	-0.034	-0.034	0.000	0.000	0.000	0.000
508	A	2349	ILE	0	-0.031	-0.005	62.367	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	2350	GLU	-1	-0.877	-0.946	65.318	-0.033	-0.033	0.000	0.000	0.000	0.000
510	A	2351	LYS	1	0.838	0.905	66.815	0.034	0.034	0.000	0.000	0.000	0.000
511	A	2352	LEU	0	-0.062	-0.016	61.265	0.000	0.000	0.000	0.000	0.000	0.000
512	A	2353	PHE	0	-0.069	-0.027	64.344	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1842:TYR)