FMO DATABASE

FMODB ID: 14Z3Z

Calculation Name: 4C0D-A-Xray372

Preferred Name: CCR4-NOT transcription complex subunit 1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

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	-10229039.934929
FMO2-HF: Nuclear repulsion	10022019.974816
FMO2-HF: Total energy	-207019.960113
FMO2-MP2: Total energy	-207623.457276

3D Structure Molmil

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.
-0.052999999999998	1.817	0.035	-0.609	-1.297	0.003

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 : 0.040 / q_NPA : 0.008

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	-0.767	-0.861	3.628	-2.708	-1.131	0.033	-0.473	-1.138	0.004
4	A	1845	PRO	0	-0.033	-0.015	3.713	-0.448	-0.155	0.002	-0.136	-0.159	-0.001
5	A	1846	PRO	0	0.042	0.007	5.731	-0.014	-0.014	0.000	0.000	0.000	0.000
6	A	1847	GLY	0	0.021	0.011	7.283	-0.077	-0.077	0.000	0.000	0.000	0.000
7	A	1848	LEU	0	-0.030	-0.013	8.811	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	1849	ARG	1	0.895	0.930	9.307	0.090	0.090	0.000	0.000	0.000	0.000
9	A	1850	GLU	-1	-0.820	-0.914	10.983	0.046	0.046	0.000	0.000	0.000	0.000
10	A	1851	LYS	1	0.887	0.951	13.582	0.176	0.176	0.000	0.000	0.000	0.000
11	A	1852	ALA	0	0.015	0.003	13.745	0.012	0.012	0.000	0.000	0.000	0.000
12	A	1853	GLU	-1	-0.767	-0.876	15.147	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	1854	TYR	0	-0.058	-0.028	16.986	0.013	0.013	0.000	0.000	0.000	0.000
14	A	1855	LEU	0	0.004	0.002	17.985	0.007	0.007	0.000	0.000	0.000	0.000
15	A	1856	LEU	0	0.020	0.011	19.163	0.009	0.009	0.000	0.000	0.000	0.000
16	A	1857	ARG	1	0.870	0.918	19.326	0.088	0.088	0.000	0.000	0.000	0.000
17	A	1858	GLU	-1	-0.863	-0.937	22.882	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	1859	TRP	0	-0.035	-0.011	24.122	0.012	0.012	0.000	0.000	0.000	0.000
19	A	1860	VAL	0	-0.035	-0.023	24.374	0.005	0.005	0.000	0.000	0.000	0.000
20	A	1861	ASN	0	-0.078	-0.040	26.885	0.013	0.013	0.000	0.000	0.000	0.000
21	A	1862	LEU	0	-0.010	-0.009	27.927	0.008	0.008	0.000	0.000	0.000	0.000
22	A	1863	TYR	0	-0.049	-0.017	29.675	0.005	0.005	0.000	0.000	0.000	0.000
23	A	1864	HIS	0	-0.054	-0.035	29.384	0.001	0.001	0.000	0.000	0.000	0.000
24	A	1865	SER	0	-0.005	0.014	33.240	0.013	0.013	0.000	0.000	0.000	0.000
25	A	1866	ALA	0	-0.003	0.001	34.910	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	1867	ALA	0	-0.015	-0.013	35.741	0.004	0.004	0.000	0.000	0.000	0.000
27	A	1868	ALA	0	0.058	0.033	37.792	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	1869	GLY	0	0.045	0.023	38.376	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	1870	ARG	1	0.957	0.952	38.379	0.096	0.096	0.000	0.000	0.000	0.000
30	A	1871	ASP	-1	-0.770	-0.868	37.988	-0.087	-0.087	0.000	0.000	0.000	0.000
31	A	1872	SER	0	0.025	0.010	34.668	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	1873	THR	0	-0.086	-0.044	33.813	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	1874	LYS	1	0.882	0.940	34.304	0.077	0.077	0.000	0.000	0.000	0.000
34	A	1875	ALA	0	0.058	0.034	31.812	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1876	PHE	0	0.019	0.011	27.734	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	1877	SER	0	-0.044	-0.027	29.386	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	1878	ALA	0	0.022	0.005	29.883	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	1879	PHE	0	0.004	0.004	22.308	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1880	VAL	0	0.043	0.015	25.103	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	1881	GLY	0	0.013	0.023	25.253	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	1882	GLN	0	0.028	0.014	23.069	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	1883	MET	0	0.025	0.015	20.270	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	1884	HIS	0	-0.077	-0.052	20.631	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	1885	GLN	0	-0.032	-0.017	21.680	0.005	0.005	0.000	0.000	0.000	0.000
45	A	1886	GLN	0	-0.022	-0.003	17.967	0.016	0.016	0.000	0.000	0.000	0.000
46	A	1887	GLY	0	-0.044	-0.022	17.187	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	1888	ILE	0	0.004	0.004	15.226	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	1889	LEU	0	-0.011	-0.019	16.951	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	1890	LYS	1	0.944	0.984	17.212	0.224	0.224	0.000	0.000	0.000	0.000
50	A	1891	THR	0	0.024	0.008	14.570	0.006	0.006	0.000	0.000	0.000	0.000
51	A	1892	ASP	-1	-0.759	-0.874	17.074	-0.570	-0.570	0.000	0.000	0.000	0.000
52	A	1893	ASP	-1	-0.844	-0.883	10.616	-1.576	-1.576	0.000	0.000	0.000	0.000
53	A	1894	LEU	0	0.042	0.008	11.188	-0.108	-0.108	0.000	0.000	0.000	0.000
54	A	1895	ILE	0	0.010	0.020	13.614	0.004	0.004	0.000	0.000	0.000	0.000
55	A	1896	THR	0	-0.009	-0.018	12.468	0.078	0.078	0.000	0.000	0.000	0.000
56	A	1897	ARG	1	0.796	0.851	6.651	2.495	2.495	0.000	0.000	0.000	0.000
57	A	1898	PHE	0	0.012	0.013	12.060	0.039	0.039	0.000	0.000	0.000	0.000
58	A	1899	PHE	0	0.041	0.008	14.648	0.055	0.055	0.000	0.000	0.000	0.000
59	A	1900	ARG	1	0.818	0.890	7.509	2.274	2.274	0.000	0.000	0.000	0.000
60	A	1901	LEU	0	0.013	0.017	9.492	0.094	0.094	0.000	0.000	0.000	0.000
61	A	1902	CYS	0	-0.058	-0.025	13.496	0.123	0.123	0.000	0.000	0.000	0.000
62	A	1903	THR	0	-0.002	-0.019	15.894	0.084	0.084	0.000	0.000	0.000	0.000
63	A	1904	GLU	-1	-0.813	-0.903	10.413	-1.328	-1.328	0.000	0.000	0.000	0.000
64	A	1905	MET	0	-0.032	0.004	14.691	0.098	0.098	0.000	0.000	0.000	0.000
65	A	1906	CYS	0	-0.062	-0.029	17.057	0.076	0.076	0.000	0.000	0.000	0.000
66	A	1907	VAL	0	0.014	0.007	16.150	0.061	0.061	0.000	0.000	0.000	0.000
67	A	1908	GLU	-1	-0.774	-0.885	14.678	-0.172	-0.172	0.000	0.000	0.000	0.000
68	A	1909	ILE	0	-0.068	-0.024	17.658	0.056	0.056	0.000	0.000	0.000	0.000
69	A	1910	SER	0	-0.027	-0.034	21.123	0.033	0.033	0.000	0.000	0.000	0.000
70	A	1911	TYR	0	0.005	-0.027	17.388	0.042	0.042	0.000	0.000	0.000	0.000
71	A	1912	ARG	1	0.837	0.915	16.622	0.169	0.169	0.000	0.000	0.000	0.000
72	A	1913	ALA	0	0.007	0.013	22.443	0.021	0.021	0.000	0.000	0.000	0.000
73	A	1914	GLN	0	-0.015	-0.016	24.079	0.024	0.024	0.000	0.000	0.000	0.000
74	A	1915	ALA	0	0.027	0.016	23.038	0.013	0.013	0.000	0.000	0.000	0.000
75	A	1916	GLU	-1	-0.930	-0.961	25.162	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	1917	GLN	0	-0.039	-0.031	27.786	0.001	0.001	0.000	0.000	0.000	0.000
77	A	1918	GLN	0	-0.048	-0.026	27.569	0.012	0.012	0.000	0.000	0.000	0.000
78	A	1919	HIS	0	-0.046	-0.024	25.248	0.018	0.018	0.000	0.000	0.000	0.000
79	A	1920	ASN	0	-0.040	-0.010	30.200	0.014	0.014	0.000	0.000	0.000	0.000
80	A	1921	PRO	0	0.042	0.017	33.137	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	1922	ALA	0	-0.038	-0.012	34.951	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	1923	ALA	0	-0.009	0.013	33.764	0.000	0.000	0.000	0.000	0.000	0.000
83	A	1924	ASN	0	0.034	0.005	35.896	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	1925	PRO	0	0.098	0.028	33.615	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	1926	THR	0	-0.031	-0.024	33.478	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	1927	MET	0	0.004	0.014	31.947	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	1928	ILE	0	0.057	0.030	28.841	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	1929	ARG	1	0.937	0.964	29.294	0.102	0.102	0.000	0.000	0.000	0.000
89	A	1930	ALA	0	0.002	0.006	30.337	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	1931	LYS	1	0.977	1.001	27.683	0.086	0.086	0.000	0.000	0.000	0.000
91	A	1932	CYS	0	-0.008	0.013	25.808	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	1933	TYR	0	-0.031	-0.039	26.793	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	1934	HIS	0	0.040	0.045	29.147	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	1935	ASN	0	-0.005	-0.025	24.109	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	1936	LEU	0	-0.022	0.001	22.557	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	1937	ASP	-1	-0.789	-0.877	25.649	-0.210	-0.210	0.000	0.000	0.000	0.000
97	A	1938	ALA	0	0.013	0.014	26.490	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	1939	PHE	0	0.005	-0.008	19.430	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	1940	VAL	0	0.021	0.015	24.815	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	1941	ARG	1	0.866	0.923	26.810	0.176	0.176	0.000	0.000	0.000	0.000
101	A	1942	LEU	0	-0.014	-0.002	22.730	0.003	0.003	0.000	0.000	0.000	0.000
102	A	1943	ILE	0	0.012	0.001	22.185	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	1944	ALA	0	0.002	0.004	25.817	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1945	LEU	0	-0.052	-0.021	29.248	0.010	0.010	0.000	0.000	0.000	0.000
105	A	1946	LEU	0	0.010	0.005	23.291	0.009	0.009	0.000	0.000	0.000	0.000
106	A	1947	VAL	0	-0.021	-0.008	26.514	0.001	0.001	0.000	0.000	0.000	0.000
107	A	1948	LYS	1	0.830	0.917	28.777	0.200	0.200	0.000	0.000	0.000	0.000
108	A	1949	HIS	0	-0.085	-0.049	30.894	0.023	0.023	0.000	0.000	0.000	0.000
109	A	1950	SER	0	0.000	0.019	27.369	0.007	0.007	0.000	0.000	0.000	0.000
110	A	1951	GLY	0	0.011	0.015	29.896	0.001	0.001	0.000	0.000	0.000	0.000
111	A	1952	GLU	-1	-0.872	-0.944	31.891	-0.144	-0.144	0.000	0.000	0.000	0.000
112	A	1953	ALA	0	-0.012	-0.012	35.257	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	1954	THR	0	0.011	-0.003	37.592	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	1955	ASN	0	-0.006	0.011	32.737	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	1956	THR	0	0.070	0.031	33.081	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	1957	VAL	0	0.016	0.005	29.387	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	1958	THR	0	0.026	0.015	27.914	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	1959	LYS	1	0.820	0.915	27.252	0.184	0.184	0.000	0.000	0.000	0.000
119	A	1960	ILE	0	0.029	0.010	27.900	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	1961	ASN	0	-0.002	0.001	24.619	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	1962	LEU	0	-0.003	0.003	22.304	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	1963	LEU	0	0.017	0.016	23.191	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	1964	ASN	0	-0.033	-0.047	23.393	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	1965	LYS	1	0.785	0.904	17.108	0.646	0.646	0.000	0.000	0.000	0.000
125	A	1966	VAL	0	0.015	0.000	18.881	-0.069	-0.069	0.000	0.000	0.000	0.000
126	A	1967	LEU	0	-0.013	-0.001	19.459	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	1968	GLY	0	0.034	0.018	18.687	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	1969	ILE	0	-0.045	-0.013	14.346	-0.085	-0.085	0.000	0.000	0.000	0.000
129	A	1970	VAL	0	-0.009	-0.005	15.296	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	1971	VAL	0	-0.005	-0.005	17.316	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1972	GLY	0	0.006	0.009	13.825	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1973	VAL	0	-0.005	-0.010	12.444	-0.084	-0.084	0.000	0.000	0.000	0.000
133	A	1974	LEU	0	-0.029	-0.001	13.627	0.028	0.028	0.000	0.000	0.000	0.000
134	A	1975	LEU	0	-0.021	-0.027	14.604	0.058	0.058	0.000	0.000	0.000	0.000
135	A	1976	GLN	0	-0.007	0.008	8.334	-0.280	-0.280	0.000	0.000	0.000	0.000
136	A	1977	ASP	-1	-0.749	-0.853	11.715	-0.472	-0.472	0.000	0.000	0.000	0.000
137	A	1978	HIS	0	0.010	-0.006	13.518	0.142	0.142	0.000	0.000	0.000	0.000
138	A	1979	ASP	-1	-0.965	-0.987	11.774	-0.729	-0.729	0.000	0.000	0.000	0.000
139	A	1980	VAL	0	-0.018	0.000	9.627	0.072	0.072	0.000	0.000	0.000	0.000
140	A	1981	ARG	1	0.829	0.937	12.471	0.462	0.462	0.000	0.000	0.000	0.000
141	A	1982	GLN	0	-0.025	-0.016	15.589	0.103	0.103	0.000	0.000	0.000	0.000
142	A	1983	SER	0	-0.057	-0.039	18.236	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	1984	GLU	-1	-0.911	-0.941	18.215	-0.140	-0.140	0.000	0.000	0.000	0.000
144	A	1985	PHE	0	-0.049	-0.018	17.400	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	1986	GLN	0	-0.011	-0.005	19.619	0.034	0.034	0.000	0.000	0.000	0.000
146	A	1987	GLN	0	0.063	0.017	20.990	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	1988	LEU	0	-0.041	-0.019	23.403	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	1989	PRO	0	0.043	0.017	20.467	0.008	0.008	0.000	0.000	0.000	0.000
149	A	1990	TYR	0	0.038	-0.012	16.354	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	1991	HIS	0	-0.056	-0.039	22.222	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	1992	ARG	1	0.823	0.901	25.869	0.202	0.202	0.000	0.000	0.000	0.000
152	A	1993	ILE	0	0.032	0.007	21.218	0.012	0.012	0.000	0.000	0.000	0.000
153	A	1994	PHE	0	0.017	0.001	21.239	0.011	0.011	0.000	0.000	0.000	0.000
154	A	1995	ILE	0	0.009	0.002	26.374	0.015	0.015	0.000	0.000	0.000	0.000
155	A	1996	MET	0	-0.021	-0.007	29.046	0.019	0.019	0.000	0.000	0.000	0.000
156	A	1997	LEU	0	0.028	0.020	25.247	0.012	0.012	0.000	0.000	0.000	0.000
157	A	1998	LEU	0	-0.026	-0.008	29.028	0.011	0.011	0.000	0.000	0.000	0.000
158	A	1999	LEU	0	-0.036	-0.031	31.322	0.015	0.015	0.000	0.000	0.000	0.000
159	A	2000	GLU	-1	-0.842	-0.901	31.329	-0.184	-0.184	0.000	0.000	0.000	0.000
160	A	2001	LEU	0	-0.012	-0.023	28.837	0.008	0.008	0.000	0.000	0.000	0.000
161	A	2002	ASN	0	-0.059	-0.027	33.309	0.011	0.011	0.000	0.000	0.000	0.000
162	A	2003	ALA	0	0.032	0.021	36.501	0.012	0.012	0.000	0.000	0.000	0.000
163	A	2004	PRO	0	0.000	0.003	38.473	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	2005	GLU	-1	-0.837	-0.922	37.322	-0.163	-0.163	0.000	0.000	0.000	0.000
165	A	2006	HIS	0	0.072	0.022	40.317	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	2007	VAL	0	0.021	0.004	35.826	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	2008	LEU	0	-0.005	0.009	33.925	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	2009	GLU	-1	-0.958	-0.966	36.856	-0.159	-0.159	0.000	0.000	0.000	0.000
169	A	2010	THR	0	-0.102	-0.051	38.408	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	2011	ILE	0	0.005	0.002	32.346	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	2012	ASN	0	0.044	0.034	34.365	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	2013	PHE	0	0.039	0.012	35.124	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	2014	GLN	0	0.061	0.024	31.608	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	2015	THR	0	-0.004	-0.001	30.570	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	2016	LEU	0	0.005	-0.002	30.491	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	2017	THR	0	-0.015	-0.015	30.044	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	2018	ALA	0	0.003	0.013	26.531	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	2019	PHE	0	0.018	0.003	26.593	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	2020	CYS	0	-0.015	0.000	28.029	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	2021	ASN	0	-0.002	-0.011	25.687	0.008	0.008	0.000	0.000	0.000	0.000
181	A	2022	THR	0	-0.011	-0.012	22.918	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	2023	PHE	0	0.026	-0.004	24.143	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	2024	HIS	0	-0.032	0.011	26.132	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	2025	ILE	0	-0.018	-0.018	20.073	0.003	0.003	0.000	0.000	0.000	0.000
185	A	2026	LEU	0	-0.047	-0.004	20.049	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	2027	ARG	1	0.902	0.966	23.197	0.378	0.378	0.000	0.000	0.000	0.000
187	A	2028	PRO	0	0.067	0.048	24.352	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	2029	THR	0	-0.024	-0.028	25.719	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	2030	LYS	1	0.877	0.937	20.996	0.424	0.424	0.000	0.000	0.000	0.000
190	A	2031	ALA	0	0.032	0.019	20.602	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	2032	PRO	0	0.032	0.016	21.832	0.021	0.021	0.000	0.000	0.000	0.000
192	A	2033	GLY	0	0.015	0.015	22.691	0.024	0.024	0.000	0.000	0.000	0.000
193	A	2034	PHE	0	-0.005	-0.005	22.278	0.007	0.007	0.000	0.000	0.000	0.000
194	A	2035	VAL	0	-0.007	-0.001	24.334	0.009	0.009	0.000	0.000	0.000	0.000
195	A	2036	TYR	0	-0.036	-0.023	27.721	0.007	0.007	0.000	0.000	0.000	0.000
196	A	2037	ALA	0	0.075	0.032	26.718	0.007	0.007	0.000	0.000	0.000	0.000
197	A	2038	TRP	0	0.003	-0.014	26.420	0.019	0.019	0.000	0.000	0.000	0.000
198	A	2039	LEU	0	0.020	0.004	28.540	0.007	0.007	0.000	0.000	0.000	0.000
199	A	2040	GLU	-1	-0.936	-0.938	31.553	-0.184	-0.184	0.000	0.000	0.000	0.000
200	A	2041	LEU	0	-0.053	-0.025	26.895	0.004	0.004	0.000	0.000	0.000	0.000
201	A	2042	ILE	0	-0.019	0.006	30.957	0.004	0.004	0.000	0.000	0.000	0.000
202	A	2043	SER	0	-0.063	-0.055	33.660	0.012	0.012	0.000	0.000	0.000	0.000
203	A	2044	HIS	0	0.072	0.042	34.562	0.012	0.012	0.000	0.000	0.000	0.000
204	A	2045	ARG	1	1.003	0.984	36.609	0.135	0.135	0.000	0.000	0.000	0.000
205	A	2046	ILE	0	0.001	0.000	36.464	0.004	0.004	0.000	0.000	0.000	0.000
206	A	2047	PHE	0	0.019	0.010	32.591	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	2048	ILE	0	0.036	0.025	36.634	0.000	0.000	0.000	0.000	0.000	0.000
208	A	2049	ALA	0	-0.013	0.002	39.487	0.003	0.003	0.000	0.000	0.000	0.000
209	A	2050	ARG	1	0.867	0.934	37.710	0.166	0.166	0.000	0.000	0.000	0.000
210	A	2051	MET	0	-0.023	0.020	35.462	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	2052	LEU	0	-0.057	-0.032	38.970	0.002	0.002	0.000	0.000	0.000	0.000
212	A	2053	ALA	0	-0.005	0.003	42.367	0.007	0.007	0.000	0.000	0.000	0.000
213	A	2054	HIS	0	-0.028	-0.020	42.064	0.001	0.001	0.000	0.000	0.000	0.000
214	A	2055	THR	0	-0.023	-0.009	39.890	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	2056	PRO	0	0.020	0.017	42.342	0.004	0.004	0.000	0.000	0.000	0.000
216	A	2057	GLN	0	0.004	-0.036	43.964	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	2058	GLN	0	0.021	0.028	43.977	0.002	0.002	0.000	0.000	0.000	0.000
218	A	2059	LYS	1	0.945	0.975	40.040	0.154	0.154	0.000	0.000	0.000	0.000
219	A	2060	GLY	0	0.038	0.023	37.963	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	2061	TRP	0	-0.016	-0.014	38.101	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	2062	PRO	0	0.037	0.026	37.571	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	2063	MET	0	0.014	0.013	31.360	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	2064	TYR	0	0.020	-0.003	34.431	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	2065	ALA	0	0.022	0.013	36.395	0.000	0.000	0.000	0.000	0.000	0.000
225	A	2066	GLN	0	-0.048	-0.033	31.380	0.011	0.011	0.000	0.000	0.000	0.000
226	A	2067	LEU	0	0.011	0.001	30.356	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	2068	LEU	0	0.013	0.003	33.151	0.000	0.000	0.000	0.000	0.000	0.000
228	A	2069	ILE	0	-0.002	0.002	34.247	0.005	0.005	0.000	0.000	0.000	0.000
229	A	2070	ASP	-1	-0.806	-0.895	30.078	-0.263	-0.263	0.000	0.000	0.000	0.000
230	A	2071	LEU	0	0.013	0.010	31.948	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	2072	PHE	0	0.001	-0.016	33.297	0.006	0.006	0.000	0.000	0.000	0.000
232	A	2073	LYS	1	0.892	0.945	31.650	0.235	0.235	0.000	0.000	0.000	0.000
233	A	2074	TYR	0	-0.027	-0.015	28.066	0.000	0.000	0.000	0.000	0.000	0.000
234	A	2075	LEU	0	-0.001	-0.013	31.822	0.008	0.008	0.000	0.000	0.000	0.000
235	A	2076	ALA	0	0.021	0.014	35.051	0.010	0.010	0.000	0.000	0.000	0.000
236	A	2077	PRO	0	-0.045	-0.022	32.774	0.011	0.011	0.000	0.000	0.000	0.000
237	A	2078	PHE	0	0.006	-0.001	30.325	0.010	0.010	0.000	0.000	0.000	0.000
238	A	2079	LEU	0	-0.020	-0.010	36.516	0.008	0.008	0.000	0.000	0.000	0.000
239	A	2080	ARG	1	0.970	0.995	36.698	0.133	0.133	0.000	0.000	0.000	0.000
240	A	2081	ASN	0	-0.082	-0.038	37.629	0.011	0.011	0.000	0.000	0.000	0.000
241	A	2082	VAL	0	0.030	0.020	40.986	0.000	0.000	0.000	0.000	0.000	0.000
242	A	2083	GLU	-1	-0.835	-0.913	40.259	-0.086	-0.086	0.000	0.000	0.000	0.000
243	A	2084	LEU	0	0.004	0.012	38.022	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	2085	THR	0	0.067	0.029	34.704	0.003	0.003	0.000	0.000	0.000	0.000
245	A	2086	LYS	1	0.912	0.935	37.794	0.085	0.085	0.000	0.000	0.000	0.000
246	A	2087	PRO	0	0.074	0.038	32.586	0.000	0.000	0.000	0.000	0.000	0.000
247	A	2088	MET	0	0.057	0.032	33.366	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	2089	GLN	0	-0.058	-0.028	35.914	0.002	0.002	0.000	0.000	0.000	0.000
249	A	2090	ILE	0	0.002	-0.001	36.369	0.001	0.001	0.000	0.000	0.000	0.000
250	A	2091	LEU	0	0.029	0.021	32.223	0.000	0.000	0.000	0.000	0.000	0.000
251	A	2092	TYR	0	0.022	0.016	35.968	0.000	0.000	0.000	0.000	0.000	0.000
252	A	2093	LYS	1	0.946	0.965	39.058	0.103	0.103	0.000	0.000	0.000	0.000
253	A	2094	GLY	0	0.002	0.005	38.074	0.003	0.003	0.000	0.000	0.000	0.000
254	A	2095	THR	0	0.016	-0.011	37.219	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	2096	LEU	0	-0.003	-0.005	39.208	0.002	0.002	0.000	0.000	0.000	0.000
256	A	2097	ARG	1	0.936	0.974	41.644	0.112	0.112	0.000	0.000	0.000	0.000
257	A	2098	VAL	0	0.033	0.022	38.037	0.002	0.002	0.000	0.000	0.000	0.000
258	A	2099	LEU	0	0.003	-0.003	40.855	0.001	0.001	0.000	0.000	0.000	0.000
259	A	2100	LEU	0	-0.007	-0.002	43.167	0.004	0.004	0.000	0.000	0.000	0.000
260	A	2101	VAL	0	-0.016	-0.001	43.467	0.003	0.003	0.000	0.000	0.000	0.000
261	A	2102	LEU	0	-0.003	-0.009	40.241	0.001	0.001	0.000	0.000	0.000	0.000
262	A	2103	LEU	0	-0.033	-0.009	44.868	0.002	0.002	0.000	0.000	0.000	0.000
263	A	2104	HIS	0	-0.107	-0.061	48.073	0.008	0.008	0.000	0.000	0.000	0.000
264	A	2105	ASP	-1	-0.873	-0.915	46.828	-0.106	-0.106	0.000	0.000	0.000	0.000
265	A	2106	PHE	0	-0.049	-0.044	44.567	0.000	0.000	0.000	0.000	0.000	0.000
266	A	2107	PRO	0	0.061	0.030	47.224	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	2108	GLU	-1	-0.732	-0.872	49.395	-0.103	-0.103	0.000	0.000	0.000	0.000
268	A	2109	PHE	0	-0.011	0.008	39.916	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	2110	LEU	0	0.010	-0.001	43.522	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	2111	CYS	0	-0.120	-0.034	46.128	0.002	0.002	0.000	0.000	0.000	0.000
271	A	2112	ASP	-1	-0.864	-0.949	46.634	-0.112	-0.112	0.000	0.000	0.000	0.000
272	A	2113	TYR	0	-0.011	-0.011	41.121	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	2114	HIS	0	0.022	0.012	43.623	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	2115	TYR	0	-0.020	-0.022	43.704	0.001	0.001	0.000	0.000	0.000	0.000
275	A	2116	GLY	0	0.087	0.037	41.311	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	2117	PHE	0	-0.020	-0.010	39.114	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	2118	CYS	0	-0.068	-0.036	41.755	0.002	0.002	0.000	0.000	0.000	0.000
278	A	2119	ASP	-1	-0.789	-0.872	41.232	-0.125	-0.125	0.000	0.000	0.000	0.000
279	A	2120	VAL	0	-0.094	-0.031	36.509	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	2121	ILE	0	-0.059	-0.031	39.346	0.000	0.000	0.000	0.000	0.000	0.000
281	A	2122	PRO	0	-0.002	0.003	39.802	0.004	0.004	0.000	0.000	0.000	0.000
282	A	2123	PRO	0	0.026	-0.002	42.658	0.002	0.002	0.000	0.000	0.000	0.000
283	A	2124	ASN	0	0.047	0.024	43.752	0.000	0.000	0.000	0.000	0.000	0.000
284	A	2125	CYS	0	-0.046	-0.007	43.079	0.001	0.001	0.000	0.000	0.000	0.000
285	A	2126	ILE	0	0.012	0.002	45.726	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	2127	GLN	0	0.060	0.027	47.051	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	2128	LEU	0	0.014	0.010	41.367	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	2129	ARG	1	0.923	0.957	45.505	0.095	0.095	0.000	0.000	0.000	0.000
289	A	2130	ASN	0	0.002	0.009	47.497	0.000	0.000	0.000	0.000	0.000	0.000
290	A	2131	LEU	0	-0.030	0.002	45.458	0.002	0.002	0.000	0.000	0.000	0.000
291	A	2132	ILE	0	-0.025	-0.013	43.219	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	2133	LEU	0	-0.041	-0.024	47.669	0.000	0.000	0.000	0.000	0.000	0.000
293	A	2134	SER	0	-0.045	-0.039	51.019	0.005	0.005	0.000	0.000	0.000	0.000
294	A	2135	ALA	0	-0.004	0.015	49.451	0.002	0.002	0.000	0.000	0.000	0.000
295	A	2136	PHE	0	-0.028	-0.020	51.566	0.001	0.001	0.000	0.000	0.000	0.000
296	A	2137	PRO	0	0.021	0.003	54.014	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	2138	ARG	1	0.864	0.917	50.545	0.102	0.102	0.000	0.000	0.000	0.000
298	A	2139	ASN	0	-0.038	-0.016	56.465	0.000	0.000	0.000	0.000	0.000	0.000
299	A	2140	MET	0	-0.016	0.014	58.501	0.002	0.002	0.000	0.000	0.000	0.000
300	A	2141	ARG	1	0.963	0.980	60.500	0.065	0.065	0.000	0.000	0.000	0.000
301	A	2142	LEU	0	-0.043	-0.014	58.789	0.002	0.002	0.000	0.000	0.000	0.000
302	A	2143	PRO	0	0.030	0.012	63.203	0.001	0.001	0.000	0.000	0.000	0.000
303	A	2144	ASP	-1	-0.769	-0.891	65.592	-0.055	-0.055	0.000	0.000	0.000	0.000
304	A	2145	PRO	0	-0.049	-0.018	63.681	0.001	0.001	0.000	0.000	0.000	0.000
305	A	2146	PHE	0	-0.054	-0.029	64.592	0.000	0.000	0.000	0.000	0.000	0.000
306	A	2147	THR	0	-0.060	-0.039	68.946	0.002	0.002	0.000	0.000	0.000	0.000
307	A	2148	PRO	0	-0.018	0.001	69.006	0.000	0.000	0.000	0.000	0.000	0.000
308	A	2149	ASN	0	-0.014	-0.007	71.584	0.002	0.002	0.000	0.000	0.000	0.000
309	A	2150	LEU	0	-0.001	-0.006	73.060	0.001	0.001	0.000	0.000	0.000	0.000
310	A	2151	LYS	1	0.877	0.933	68.648	0.055	0.055	0.000	0.000	0.000	0.000
311	A	2152	VAL	0	0.012	-0.014	70.320	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	2153	ASP	-1	-0.859	-0.921	69.835	-0.052	-0.052	0.000	0.000	0.000	0.000
313	A	2154	MET	0	0.006	0.009	65.475	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	2155	LEU	0	0.004	0.010	66.475	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	2156	SER	0	0.003	-0.004	66.721	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2157	GLU	-1	-0.919	-0.973	60.837	-0.075	-0.075	0.000	0.000	0.000	0.000
317	A	2158	ILE	0	-0.059	-0.030	62.396	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	2159	ASN	0	-0.042	-0.035	63.059	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	2160	ILE	0	0.001	0.028	58.830	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	2161	ALA	0	0.017	0.005	56.963	0.000	0.000	0.000	0.000	0.000	0.000
321	A	2162	PRO	0	-0.049	-0.021	53.748	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	2163	ARG	1	0.856	0.904	50.098	0.106	0.106	0.000	0.000	0.000	0.000
323	A	2164	ILE	0	-0.014	0.001	46.991	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	2165	LEU	0	-0.008	0.018	44.146	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	2166	THR	0	-0.026	-0.022	41.290	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	2167	ASN	0	0.034	0.010	42.076	0.012	0.012	0.000	0.000	0.000	0.000
327	A	2168	PHE	0	0.089	0.035	42.885	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	2169	THR	0	-0.055	-0.029	45.249	0.002	0.002	0.000	0.000	0.000	0.000
329	A	2170	GLY	0	-0.011	-0.006	42.655	0.002	0.002	0.000	0.000	0.000	0.000
330	A	2171	VAL	0	-0.006	0.006	41.271	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	2172	MET	0	-0.047	-0.008	42.647	0.002	0.002	0.000	0.000	0.000	0.000
332	A	2173	PRO	0	0.051	0.025	43.630	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	2174	PRO	0	0.039	0.010	43.714	0.005	0.005	0.000	0.000	0.000	0.000
334	A	2175	GLN	0	0.007	0.005	46.792	0.002	0.002	0.000	0.000	0.000	0.000
335	A	2176	PHE	0	0.061	0.032	48.155	0.003	0.003	0.000	0.000	0.000	0.000
336	A	2177	LYS	1	0.881	0.924	48.583	0.097	0.097	0.000	0.000	0.000	0.000
337	A	2178	LYS	1	0.869	0.932	50.627	0.079	0.079	0.000	0.000	0.000	0.000
338	A	2179	ASP	-1	-0.838	-0.919	52.793	-0.071	-0.071	0.000	0.000	0.000	0.000
339	A	2180	LEU	0	0.006	0.011	52.381	0.003	0.003	0.000	0.000	0.000	0.000
340	A	2181	ASP	-1	-0.776	-0.856	53.613	-0.083	-0.083	0.000	0.000	0.000	0.000
341	A	2182	SER	0	-0.049	-0.028	56.452	0.003	0.003	0.000	0.000	0.000	0.000
342	A	2183	TYR	0	-0.032	-0.012	58.315	0.003	0.003	0.000	0.000	0.000	0.000
343	A	2184	LEU	0	-0.012	-0.013	56.815	0.002	0.002	0.000	0.000	0.000	0.000
344	A	2185	LYS	1	0.885	0.962	59.724	0.067	0.067	0.000	0.000	0.000	0.000
345	A	2186	THR	0	-0.068	-0.057	62.457	0.002	0.002	0.000	0.000	0.000	0.000
346	A	2187	ARG	1	0.785	0.879	63.423	0.054	0.054	0.000	0.000	0.000	0.000
347	A	2188	SER	0	-0.034	0.011	63.322	0.002	0.002	0.000	0.000	0.000	0.000
348	A	2189	PRO	0	0.034	0.014	60.675	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	2190	VAL	0	0.077	0.000	62.460	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	2191	THR	0	0.000	-0.007	60.069	0.000	0.000	0.000	0.000	0.000	0.000
351	A	2192	PHE	0	0.035	0.026	54.499	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	2193	LEU	0	0.005	0.008	57.073	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	2194	SER	0	0.018	0.000	57.002	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	2195	ASP	-1	-0.843	-0.919	54.864	-0.063	-0.063	0.000	0.000	0.000	0.000
355	A	2196	LEU	0	-0.045	-0.008	53.079	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	2197	ARG	1	0.829	0.906	52.150	0.056	0.056	0.000	0.000	0.000	0.000
357	A	2198	SER	0	-0.057	-0.029	51.773	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	2199	ASN	0	-0.008	-0.009	48.931	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	2200	LEU	0	-0.053	-0.018	47.590	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	2201	GLN	0	-0.047	-0.027	46.903	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2202	VAL	0	-0.007	-0.009	42.442	0.003	0.003	0.000	0.000	0.000	0.000
362	A	2203	SER	0	0.014	0.020	42.855	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	2204	ASN	0	-0.054	-0.034	38.158	0.006	0.006	0.000	0.000	0.000	0.000
364	A	2205	GLU	-1	-0.916	-0.952	36.592	-0.123	-0.123	0.000	0.000	0.000	0.000
365	A	2206	PRO	0	0.019	0.015	36.257	0.005	0.005	0.000	0.000	0.000	0.000
366	A	2207	GLY	0	-0.028	-0.017	38.094	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	2208	ASN	0	-0.088	-0.060	39.583	0.004	0.004	0.000	0.000	0.000	0.000
368	A	2209	ARG	1	0.880	0.925	41.281	0.075	0.075	0.000	0.000	0.000	0.000
369	A	2210	TYR	0	-0.025	-0.045	44.331	0.003	0.003	0.000	0.000	0.000	0.000
370	A	2211	ASN	0	0.008	0.027	41.951	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	2212	LEU	0	0.060	0.007	43.073	0.002	0.002	0.000	0.000	0.000	0.000
372	A	2213	GLN	0	-0.010	-0.005	38.446	0.000	0.000	0.000	0.000	0.000	0.000
373	A	2214	LEU	0	-0.014	0.005	43.502	0.001	0.001	0.000	0.000	0.000	0.000
374	A	2215	ILE	0	0.017	0.013	45.682	0.004	0.004	0.000	0.000	0.000	0.000
375	A	2216	ASN	0	-0.028	-0.039	44.924	0.009	0.009	0.000	0.000	0.000	0.000
376	A	2217	ALA	0	-0.021	-0.001	45.922	0.003	0.003	0.000	0.000	0.000	0.000
377	A	2218	LEU	0	0.002	0.009	48.011	0.003	0.003	0.000	0.000	0.000	0.000
378	A	2219	VAL	0	0.003	-0.002	51.062	0.004	0.004	0.000	0.000	0.000	0.000
379	A	2220	LEU	0	-0.008	0.002	49.001	0.003	0.003	0.000	0.000	0.000	0.000
380	A	2221	TYR	0	-0.048	-0.055	50.795	0.001	0.001	0.000	0.000	0.000	0.000
381	A	2222	VAL	0	0.023	0.014	52.713	0.003	0.003	0.000	0.000	0.000	0.000
382	A	2223	GLY	0	0.046	0.017	55.641	0.003	0.003	0.000	0.000	0.000	0.000
383	A	2224	THR	0	-0.068	-0.055	53.837	0.002	0.002	0.000	0.000	0.000	0.000
384	A	2225	GLN	0	-0.003	0.003	54.714	0.005	0.005	0.000	0.000	0.000	0.000
385	A	2226	ALA	0	0.016	0.011	58.019	0.003	0.003	0.000	0.000	0.000	0.000
386	A	2227	ILE	0	-0.047	-0.024	58.581	0.003	0.003	0.000	0.000	0.000	0.000
387	A	2228	ALA	0	-0.006	0.002	59.342	0.002	0.002	0.000	0.000	0.000	0.000
388	A	2229	HIS	0	0.010	0.005	61.423	0.004	0.004	0.000	0.000	0.000	0.000
389	A	2230	ILE	0	-0.028	-0.023	63.837	0.002	0.002	0.000	0.000	0.000	0.000
390	A	2231	HIS	0	0.041	0.004	62.861	0.003	0.003	0.000	0.000	0.000	0.000
391	A	2232	ASN	0	-0.045	-0.024	62.505	0.001	0.001	0.000	0.000	0.000	0.000
392	A	2233	LYS	1	0.865	0.959	66.637	0.056	0.056	0.000	0.000	0.000	0.000
393	A	2234	GLY	0	0.027	0.022	69.540	0.002	0.002	0.000	0.000	0.000	0.000
394	A	2235	SER	0	-0.084	-0.031	70.111	0.001	0.001	0.000	0.000	0.000	0.000
395	A	2236	THR	0	0.080	0.038	68.000	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	2237	PRO	0	-0.019	-0.017	64.116	0.002	0.002	0.000	0.000	0.000	0.000
397	A	2238	SER	0	-0.027	-0.022	67.089	0.000	0.000	0.000	0.000	0.000	0.000
398	A	2239	MET	0	0.047	0.009	67.809	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2240	SER	0	0.038	0.023	70.188	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2241	THR	0	-0.031	-0.012	68.940	0.001	0.001	0.000	0.000	0.000	0.000
401	A	2242	ILE	0	-0.024	-0.008	64.686	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	2243	THR	0	-0.039	-0.001	66.167	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	2244	HIS	0	0.017	0.008	68.707	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	2245	SER	0	0.002	0.002	65.232	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2246	ALA	0	0.052	0.025	62.566	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2247	HIS	0	0.030	0.001	59.497	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2248	MET	0	-0.012	0.012	60.691	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	2249	ASP	-1	-0.753	-0.830	62.869	-0.054	-0.054	0.000	0.000	0.000	0.000
409	A	2250	ILE	0	0.007	0.007	56.424	0.000	0.000	0.000	0.000	0.000	0.000
410	A	2251	PHE	0	-0.007	-0.014	56.162	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	2252	GLN	0	0.079	0.027	59.705	0.001	0.001	0.000	0.000	0.000	0.000
412	A	2253	ASN	0	-0.013	-0.012	59.243	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	2254	LEU	0	0.003	-0.001	54.193	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2255	ALA	0	-0.037	-0.010	57.437	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	2256	VAL	0	-0.060	-0.045	59.790	0.001	0.001	0.000	0.000	0.000	0.000
416	A	2257	ASP	-1	-0.867	-0.932	59.386	-0.053	-0.053	0.000	0.000	0.000	0.000
417	A	2258	LEU	0	0.004	0.026	53.356	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	2259	ASP	-1	-0.755	-0.834	52.401	-0.067	-0.067	0.000	0.000	0.000	0.000
419	A	2260	THR	0	0.047	-0.007	54.877	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	2261	GLU	-1	-0.820	-0.892	46.898	-0.084	-0.084	0.000	0.000	0.000	0.000
421	A	2262	GLY	0	0.062	0.025	50.913	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	2263	ARG	1	0.892	0.932	51.920	0.056	0.056	0.000	0.000	0.000	0.000
423	A	2264	TYR	0	0.013	0.009	49.096	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	2265	LEU	0	-0.015	-0.011	46.831	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	2266	PHE	0	0.001	0.018	50.222	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	2267	LEU	0	0.051	0.016	52.923	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	2268	ASN	0	-0.009	-0.003	50.016	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	2269	ALA	0	0.005	0.013	50.137	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	2270	ILE	0	-0.028	-0.011	51.272	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	2271	ALA	0	0.028	-0.001	54.077	0.000	0.000	0.000	0.000	0.000	0.000
431	A	2272	ASN	0	-0.023	-0.006	48.206	0.001	0.001	0.000	0.000	0.000	0.000
432	A	2273	GLN	0	-0.019	-0.010	50.359	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	2274	LEU	0	-0.060	0.000	54.159	0.001	0.001	0.000	0.000	0.000	0.000
434	A	2275	ARG	1	0.927	0.966	50.960	0.096	0.096	0.000	0.000	0.000	0.000
435	A	2276	TYR	0	0.056	0.035	53.799	0.002	0.002	0.000	0.000	0.000	0.000
436	A	2277	PRO	0	0.007	-0.016	58.073	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	2278	ASN	0	0.045	0.036	56.409	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	2279	SER	0	0.088	0.037	58.696	0.001	0.001	0.000	0.000	0.000	0.000
439	A	2280	HIS	0	0.014	0.002	53.838	0.004	0.004	0.000	0.000	0.000	0.000
440	A	2281	THR	0	0.033	0.017	58.021	0.001	0.001	0.000	0.000	0.000	0.000
441	A	2282	HIS	0	0.036	0.043	59.028	0.004	0.004	0.000	0.000	0.000	0.000
442	A	2283	TYR	0	0.027	0.019	59.236	0.002	0.002	0.000	0.000	0.000	0.000
443	A	2284	PHE	0	0.031	0.001	55.403	0.001	0.001	0.000	0.000	0.000	0.000
444	A	2285	SER	0	-0.012	-0.005	59.840	0.001	0.001	0.000	0.000	0.000	0.000
445	A	2286	CYS	0	-0.034	-0.034	62.210	0.002	0.002	0.000	0.000	0.000	0.000
446	A	2287	THR	0	-0.007	-0.017	60.100	0.002	0.002	0.000	0.000	0.000	0.000
447	A	2288	MET	0	-0.025	0.000	57.324	0.001	0.001	0.000	0.000	0.000	0.000
448	A	2289	LEU	0	-0.015	-0.012	61.969	0.001	0.001	0.000	0.000	0.000	0.000
449	A	2290	TYR	0	-0.017	-0.012	65.490	0.002	0.002	0.000	0.000	0.000	0.000
450	A	2291	LEU	0	-0.015	-0.010	60.398	0.001	0.001	0.000	0.000	0.000	0.000
451	A	2292	PHE	0	-0.044	-0.019	64.506	0.001	0.001	0.000	0.000	0.000	0.000
452	A	2293	ALA	0	-0.005	-0.005	65.888	0.002	0.002	0.000	0.000	0.000	0.000
453	A	2294	GLU	-1	-0.951	-0.960	68.676	-0.043	-0.043	0.000	0.000	0.000	0.000
454	A	2295	ALA	0	-0.054	-0.015	66.065	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	2296	ASN	0	-0.046	-0.021	66.402	0.002	0.002	0.000	0.000	0.000	0.000
456	A	2297	THR	0	0.038	0.009	64.246	0.001	0.001	0.000	0.000	0.000	0.000
457	A	2298	GLU	-1	-0.744	-0.859	66.701	-0.043	-0.043	0.000	0.000	0.000	0.000
458	A	2299	ALA	0	0.025	0.005	62.015	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	2300	ILE	0	0.001	-0.007	61.261	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	2301	GLN	0	0.036	0.010	61.738	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	2302	GLU	-1	-0.878	-0.923	60.765	-0.054	-0.054	0.000	0.000	0.000	0.000
462	A	2303	GLN	0	-0.076	-0.044	56.510	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	2304	ILE	0	-0.006	-0.001	58.457	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	2305	THR	0	-0.030	-0.033	59.870	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	2306	ARG	1	0.856	0.938	52.840	0.067	0.067	0.000	0.000	0.000	0.000
466	A	2307	VAL	0	-0.026	-0.019	54.390	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	2308	LEU	0	-0.022	-0.027	56.443	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	2309	LEU	0	0.048	0.037	58.881	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	2310	GLU	-1	-0.764	-0.865	52.346	-0.077	-0.077	0.000	0.000	0.000	0.000
470	A	2311	ARG	1	0.756	0.850	50.976	0.084	0.084	0.000	0.000	0.000	0.000
471	A	2312	LEU	0	-0.009	-0.028	55.060	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	2313	ILE	0	-0.020	0.016	56.861	0.001	0.001	0.000	0.000	0.000	0.000
473	A	2314	VAL	0	-0.033	-0.002	51.782	0.000	0.000	0.000	0.000	0.000	0.000
474	A	2315	ASN	0	-0.023	-0.015	53.164	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2316	ARG	1	0.964	1.004	54.107	0.064	0.064	0.000	0.000	0.000	0.000
476	A	2317	PRO	0	-0.029	-0.014	51.326	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	2318	HIS	0	0.031	-0.008	53.885	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	2319	PRO	0	0.017	0.010	53.418	0.001	0.001	0.000	0.000	0.000	0.000
479	A	2320	TRP	0	0.048	0.011	56.146	0.002	0.002	0.000	0.000	0.000	0.000
480	A	2321	GLY	0	0.037	0.015	58.879	0.002	0.002	0.000	0.000	0.000	0.000
481	A	2322	LEU	0	-0.022	0.007	55.619	0.002	0.002	0.000	0.000	0.000	0.000
482	A	2323	LEU	0	0.027	0.018	59.012	0.002	0.002	0.000	0.000	0.000	0.000
483	A	2324	ILE	0	-0.003	0.000	61.606	0.003	0.003	0.000	0.000	0.000	0.000
484	A	2325	THR	0	0.002	-0.016	61.485	0.002	0.002	0.000	0.000	0.000	0.000
485	A	2326	PHE	0	0.002	0.001	61.919	0.002	0.002	0.000	0.000	0.000	0.000
486	A	2327	ILE	0	0.031	0.015	63.878	0.002	0.002	0.000	0.000	0.000	0.000
487	A	2328	GLU	-1	-0.873	-0.937	66.798	-0.048	-0.048	0.000	0.000	0.000	0.000
488	A	2329	LEU	0	-0.025	-0.009	64.224	0.001	0.001	0.000	0.000	0.000	0.000
489	A	2330	ILE	0	-0.054	-0.010	67.350	0.002	0.002	0.000	0.000	0.000	0.000
490	A	2331	LYS	1	0.870	0.933	70.333	0.050	0.050	0.000	0.000	0.000	0.000
491	A	2332	ASN	0	-0.024	-0.016	72.179	0.003	0.003	0.000	0.000	0.000	0.000
492	A	2333	PRO	0	0.047	0.013	73.418	0.000	0.000	0.000	0.000	0.000	0.000
493	A	2334	ALA	0	-0.061	-0.019	74.464	0.001	0.001	0.000	0.000	0.000	0.000
494	A	2335	PHE	0	0.012	0.009	69.742	0.000	0.000	0.000	0.000	0.000	0.000
495	A	2336	LYS	1	0.930	0.959	72.345	0.037	0.037	0.000	0.000	0.000	0.000
496	A	2337	PHE	0	0.060	0.027	66.313	0.000	0.000	0.000	0.000	0.000	0.000
497	A	2338	TRP	0	0.073	0.018	70.926	0.000	0.000	0.000	0.000	0.000	0.000
498	A	2339	ASN	0	-0.096	-0.041	73.047	0.001	0.001	0.000	0.000	0.000	0.000
499	A	2340	HIS	1	0.850	0.925	69.325	0.044	0.044	0.000	0.000	0.000	0.000
500	A	2341	GLU	-1	-0.818	-0.913	69.636	-0.038	-0.038	0.000	0.000	0.000	0.000
501	A	2342	PHE	0	-0.006	-0.007	64.864	0.000	0.000	0.000	0.000	0.000	0.000
502	A	2343	VAL	0	-0.071	-0.031	66.355	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	2344	HIS	1	0.805	0.907	68.457	0.038	0.038	0.000	0.000	0.000	0.000
504	A	2345	CYS	0	-0.025	0.024	65.565	0.001	0.001	0.000	0.000	0.000	0.000
505	A	2346	ALA	0	0.045	0.009	64.830	0.001	0.001	0.000	0.000	0.000	0.000
506	A	2347	PRO	0	0.067	0.026	66.821	0.000	0.000	0.000	0.000	0.000	0.000
507	A	2348	GLU	-1	-0.860	-0.938	63.487	-0.042	-0.042	0.000	0.000	0.000	0.000
508	A	2349	ILE	0	-0.022	-0.010	62.277	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	2350	GLU	-1	-0.874	-0.946	65.463	-0.039	-0.039	0.000	0.000	0.000	0.000
510	A	2351	LYS	1	0.799	0.891	66.906	0.041	0.041	0.000	0.000	0.000	0.000
511	A	2352	LEU	0	-0.075	-0.021	61.764	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	2353	PHE	0	-0.043	-0.012	64.945	-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)