FMO DATABASE

FMODB ID: VR761

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10227892.714227
FMO2-HF: Nuclear repulsion	10020874.962018
FMO2-HF: Total energy	-207017.75221
FMO2-MP2: Total energy	-207621.26318

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.
-1.337	0.259	0.007	-0.492	-1.11	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 : -0.025 / q_NPA : -0.026

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	-0.762	-0.896	3.803	-1.714	-0.278	0.008	-0.483	-0.961	0.003
4	A	1845	PRO	0	-0.024	-0.012	4.685	2.003	2.163	-0.001	-0.009	-0.149	0.000
5	A	1846	PRO	0	0.047	0.012	6.345	0.032	0.032	0.000	0.000	0.000	0.000
6	A	1847	GLY	0	0.023	0.011	8.150	-0.391	-0.391	0.000	0.000	0.000	0.000
7	A	1848	LEU	0	-0.030	-0.014	9.794	-0.251	-0.251	0.000	0.000	0.000	0.000
8	A	1849	ARG	1	1.028	1.001	10.249	-0.989	-0.989	0.000	0.000	0.000	0.000
9	A	1850	GLU	-1	-0.848	-0.926	12.027	0.946	0.946	0.000	0.000	0.000	0.000
10	A	1851	LYS	1	0.912	0.970	14.004	-0.654	-0.654	0.000	0.000	0.000	0.000
11	A	1852	ALA	0	0.012	0.000	14.696	-0.088	-0.088	0.000	0.000	0.000	0.000
12	A	1853	GLU	-1	-0.906	-0.963	16.068	0.394	0.394	0.000	0.000	0.000	0.000
13	A	1854	TYR	0	-0.079	-0.040	17.883	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	1855	LEU	0	0.008	0.004	19.246	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	1856	LEU	0	0.028	0.014	19.753	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	1857	ARG	1	0.962	0.974	21.579	-0.303	-0.303	0.000	0.000	0.000	0.000
17	A	1858	GLU	-1	-0.911	-0.965	23.762	0.136	0.136	0.000	0.000	0.000	0.000
18	A	1859	TRP	0	-0.030	-0.012	25.041	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	1860	VAL	0	-0.037	-0.020	24.972	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	1861	ASN	0	-0.046	-0.026	27.708	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	1862	LEU	0	-0.021	-0.016	29.020	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	1863	TYR	0	-0.039	-0.018	30.531	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	1864	HIS	0	-0.054	-0.025	30.367	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	1865	SER	0	-0.012	0.013	34.139	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	1866	ALA	0	0.003	0.005	35.804	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	1867	ALA	0	-0.017	-0.014	36.646	0.000	0.000	0.000	0.000	0.000	0.000
27	A	1868	ALA	0	0.050	0.021	38.695	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	1869	GLY	0	0.034	0.024	39.263	0.001	0.001	0.000	0.000	0.000	0.000
29	A	1870	ARG	1	0.978	0.972	39.266	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	1871	ASP	-1	-0.728	-0.822	38.905	0.039	0.039	0.000	0.000	0.000	0.000
31	A	1872	SER	0	0.015	-0.001	35.573	0.006	0.006	0.000	0.000	0.000	0.000
32	A	1873	THR	0	-0.134	-0.095	34.716	0.001	0.001	0.000	0.000	0.000	0.000
33	A	1874	LYS	1	0.899	0.946	35.227	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	1875	ALA	0	0.062	0.043	32.712	0.005	0.005	0.000	0.000	0.000	0.000
35	A	1876	PHE	0	0.016	0.012	28.781	0.009	0.009	0.000	0.000	0.000	0.000
36	A	1877	SER	0	-0.054	-0.038	30.310	0.003	0.003	0.000	0.000	0.000	0.000
37	A	1878	ALA	0	0.024	0.005	30.829	0.004	0.004	0.000	0.000	0.000	0.000
38	A	1879	PHE	0	0.000	0.004	23.377	0.010	0.010	0.000	0.000	0.000	0.000
39	A	1880	VAL	0	0.036	0.010	26.061	0.012	0.012	0.000	0.000	0.000	0.000
40	A	1881	GLY	0	0.008	0.014	26.065	0.004	0.004	0.000	0.000	0.000	0.000
41	A	1882	GLN	0	0.049	0.018	23.962	0.019	0.019	0.000	0.000	0.000	0.000
42	A	1883	MET	0	0.010	0.015	21.319	0.022	0.022	0.000	0.000	0.000	0.000
43	A	1884	HIS	0	-0.069	-0.048	21.426	0.003	0.003	0.000	0.000	0.000	0.000
44	A	1885	GLN	0	-0.038	-0.019	22.215	0.019	0.019	0.000	0.000	0.000	0.000
45	A	1886	GLN	0	-0.041	-0.011	18.990	0.050	0.050	0.000	0.000	0.000	0.000
46	A	1887	GLY	0	-0.059	-0.032	17.988	0.047	0.047	0.000	0.000	0.000	0.000
47	A	1888	ILE	0	-0.001	-0.001	16.057	0.023	0.023	0.000	0.000	0.000	0.000
48	A	1889	LEU	0	-0.023	-0.024	17.316	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	1890	LYS	1	0.938	0.986	17.057	-0.165	-0.165	0.000	0.000	0.000	0.000
50	A	1891	THR	0	0.018	0.008	14.409	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	1892	ASP	-1	-0.816	-0.913	17.052	-0.134	-0.134	0.000	0.000	0.000	0.000
52	A	1893	ASP	-1	-0.923	-0.967	10.718	-0.437	-0.437	0.000	0.000	0.000	0.000
53	A	1894	LEU	0	0.051	0.006	11.465	0.013	0.013	0.000	0.000	0.000	0.000
54	A	1895	ILE	0	0.023	0.028	13.823	0.050	0.050	0.000	0.000	0.000	0.000
55	A	1896	THR	0	-0.028	-0.029	12.971	0.035	0.035	0.000	0.000	0.000	0.000
56	A	1897	ARG	1	0.829	0.926	6.585	0.496	0.496	0.000	0.000	0.000	0.000
57	A	1898	PHE	0	0.027	0.023	12.571	0.077	0.077	0.000	0.000	0.000	0.000
58	A	1899	PHE	0	0.034	0.003	15.453	0.020	0.020	0.000	0.000	0.000	0.000
59	A	1900	ARG	1	0.841	0.927	8.830	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	1901	LEU	0	0.022	0.025	10.181	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1902	CYS	0	-0.049	-0.020	14.064	0.022	0.022	0.000	0.000	0.000	0.000
62	A	1903	THR	0	-0.004	-0.029	16.262	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	1904	GLU	-1	-0.820	-0.902	10.860	-0.062	-0.062	0.000	0.000	0.000	0.000
64	A	1905	MET	0	-0.036	0.006	15.236	0.036	0.036	0.000	0.000	0.000	0.000
65	A	1906	CYS	0	-0.064	-0.034	17.591	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	1907	VAL	0	0.014	0.008	16.734	0.002	0.002	0.000	0.000	0.000	0.000
67	A	1908	GLU	-1	-0.886	-0.954	14.713	0.109	0.109	0.000	0.000	0.000	0.000
68	A	1909	ILE	0	-0.094	-0.038	18.124	0.007	0.007	0.000	0.000	0.000	0.000
69	A	1910	SER	0	-0.031	-0.034	21.601	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	1911	TYR	0	0.013	-0.001	18.043	0.003	0.003	0.000	0.000	0.000	0.000
71	A	1912	ARG	1	0.921	0.966	17.596	-0.255	-0.255	0.000	0.000	0.000	0.000
72	A	1913	ALA	0	0.005	0.014	22.840	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	1914	GLN	0	-0.022	-0.018	24.476	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	1915	ALA	0	0.018	0.010	23.382	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	1916	GLU	-1	-0.944	-0.974	25.492	0.093	0.093	0.000	0.000	0.000	0.000
76	A	1917	GLN	0	-0.040	-0.029	28.136	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	1918	GLN	0	-0.053	-0.032	27.683	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	1919	HIS	0	-0.040	-0.013	25.945	0.005	0.005	0.000	0.000	0.000	0.000
79	A	1920	ASN	0	-0.016	0.002	30.475	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	1921	PRO	0	0.037	0.016	33.448	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	1922	ALA	0	-0.035	-0.012	35.273	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	1923	ALA	0	-0.010	0.013	34.145	0.000	0.000	0.000	0.000	0.000	0.000
83	A	1924	ASN	0	0.041	0.003	36.272	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	1925	PRO	0	0.078	0.025	34.026	0.003	0.003	0.000	0.000	0.000	0.000
85	A	1926	THR	0	-0.046	-0.020	33.920	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	1927	MET	0	0.003	0.004	32.621	0.000	0.000	0.000	0.000	0.000	0.000
87	A	1928	ILE	0	0.075	0.037	29.437	0.004	0.004	0.000	0.000	0.000	0.000
88	A	1929	ARG	1	0.963	0.974	29.758	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	1930	ALA	0	-0.004	0.006	30.831	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	1931	LYS	1	0.969	0.996	28.217	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	1932	CYS	0	-0.004	0.004	26.319	0.006	0.006	0.000	0.000	0.000	0.000
92	A	1933	TYR	0	-0.041	-0.041	27.298	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	1934	HIS	0	0.046	0.046	29.397	0.003	0.003	0.000	0.000	0.000	0.000
94	A	1935	ASN	0	-0.002	-0.016	24.608	0.014	0.014	0.000	0.000	0.000	0.000
95	A	1936	LEU	0	-0.023	0.004	23.056	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	1937	ASP	-1	-0.794	-0.878	26.198	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	1938	ALA	0	0.012	0.015	27.118	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	1939	PHE	0	0.014	-0.003	20.140	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1940	VAL	0	0.029	0.019	25.452	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	1941	ARG	1	0.900	0.962	27.215	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	1942	LEU	0	-0.014	-0.007	23.448	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	1943	ILE	0	0.019	0.006	22.659	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	1944	ALA	0	0.006	0.004	26.238	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	1945	LEU	0	-0.065	-0.032	29.762	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	1946	LEU	0	0.027	0.012	23.977	0.000	0.000	0.000	0.000	0.000	0.000
106	A	1947	VAL	0	-0.016	-0.006	27.005	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	1948	LYS	1	0.893	0.954	28.995	0.018	0.018	0.000	0.000	0.000	0.000
108	A	1949	HIS	0	-0.077	-0.030	31.558	0.000	0.000	0.000	0.000	0.000	0.000
109	A	1950	SER	0	-0.001	0.017	27.609	0.005	0.005	0.000	0.000	0.000	0.000
110	A	1951	GLY	0	0.014	0.010	30.188	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	1952	GLU	-1	-0.883	-0.944	31.996	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	1953	ALA	0	-0.020	-0.020	35.479	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	1954	THR	0	-0.001	-0.007	37.807	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	1955	ASN	0	0.009	0.013	33.024	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1956	THR	0	0.046	0.018	33.292	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	1957	VAL	0	0.022	0.007	29.577	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	1958	THR	0	0.017	0.007	28.122	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	1959	LYS	1	0.862	0.932	27.460	0.036	0.036	0.000	0.000	0.000	0.000
119	A	1960	ILE	0	0.027	0.013	28.109	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	1961	ASN	0	0.001	0.004	24.775	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	1962	LEU	0	-0.003	0.006	22.589	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	1963	LEU	0	0.021	0.016	23.516	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	1964	ASN	0	-0.018	-0.044	23.690	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	1965	LYS	1	0.857	0.960	16.920	0.189	0.189	0.000	0.000	0.000	0.000
125	A	1966	VAL	0	0.012	-0.003	19.264	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	1967	LEU	0	-0.011	-0.001	19.848	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	1968	GLY	0	0.039	0.021	19.032	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	1969	ILE	0	-0.055	-0.016	14.716	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	1970	VAL	0	-0.013	-0.006	15.661	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	1971	VAL	0	0.003	-0.001	17.747	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	1972	GLY	0	0.000	0.004	14.143	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	1973	VAL	0	-0.004	-0.010	13.032	-0.074	-0.074	0.000	0.000	0.000	0.000
133	A	1974	LEU	0	-0.021	-0.002	14.115	0.009	0.009	0.000	0.000	0.000	0.000
134	A	1975	LEU	0	-0.035	-0.032	14.962	0.023	0.023	0.000	0.000	0.000	0.000
135	A	1976	GLN	0	0.031	0.028	8.129	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	1977	ASP	-1	-0.786	-0.910	12.068	-0.148	-0.148	0.000	0.000	0.000	0.000
137	A	1978	HIS	0	-0.007	-0.019	13.893	0.087	0.087	0.000	0.000	0.000	0.000
138	A	1979	ASP	-1	-0.966	-0.984	12.155	-0.610	-0.610	0.000	0.000	0.000	0.000
139	A	1980	VAL	0	-0.033	0.001	10.066	0.033	0.033	0.000	0.000	0.000	0.000
140	A	1981	ARG	1	0.912	0.964	12.660	0.083	0.083	0.000	0.000	0.000	0.000
141	A	1982	GLN	0	0.000	0.006	15.896	0.073	0.073	0.000	0.000	0.000	0.000
142	A	1983	SER	0	-0.025	-0.015	18.420	0.008	0.008	0.000	0.000	0.000	0.000
143	A	1984	GLU	-1	-0.982	-0.992	18.424	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	1985	PHE	0	-0.046	-0.013	17.838	0.014	0.014	0.000	0.000	0.000	0.000
145	A	1986	GLN	0	-0.005	-0.003	19.934	0.023	0.023	0.000	0.000	0.000	0.000
146	A	1987	GLN	0	0.066	0.023	21.401	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	1988	LEU	0	-0.054	-0.026	23.823	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	1989	PRO	0	0.057	0.022	20.838	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1990	TYR	0	0.067	0.013	16.587	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1991	HIS	0	-0.034	-0.011	22.715	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	1992	ARG	1	0.844	0.913	26.349	0.008	0.008	0.000	0.000	0.000	0.000
152	A	1993	ILE	0	0.030	0.005	21.689	0.005	0.005	0.000	0.000	0.000	0.000
153	A	1994	PHE	0	0.020	0.003	21.741	0.003	0.003	0.000	0.000	0.000	0.000
154	A	1995	ILE	0	0.003	-0.001	26.830	0.003	0.003	0.000	0.000	0.000	0.000
155	A	1996	MET	0	-0.006	-0.001	29.442	0.005	0.005	0.000	0.000	0.000	0.000
156	A	1997	LEU	0	0.028	0.017	25.602	0.005	0.005	0.000	0.000	0.000	0.000
157	A	1998	LEU	0	-0.032	-0.012	29.418	0.001	0.001	0.000	0.000	0.000	0.000
158	A	1999	LEU	0	-0.065	-0.051	31.698	0.003	0.003	0.000	0.000	0.000	0.000
159	A	2000	GLU	-1	-0.894	-0.948	31.623	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	2001	LEU	0	-0.029	-0.024	29.317	0.002	0.002	0.000	0.000	0.000	0.000
161	A	2002	ASN	0	-0.048	-0.014	33.706	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	2003	ALA	0	0.008	0.003	36.899	0.003	0.003	0.000	0.000	0.000	0.000
163	A	2004	PRO	0	-0.003	0.002	38.874	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	2005	GLU	-1	-0.871	-0.948	37.600	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	2006	HIS	0	0.062	0.016	40.721	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	2007	VAL	0	0.023	0.007	36.052	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	2008	LEU	0	-0.022	-0.006	34.587	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	2009	GLU	-1	-0.957	-0.964	37.256	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	2010	THR	0	-0.099	-0.052	38.653	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	2011	ILE	0	0.017	0.009	32.689	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	2012	ASN	0	0.047	0.039	34.737	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	2013	PHE	0	0.044	0.013	35.485	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	2014	GLN	0	0.046	0.018	31.919	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	2015	THR	0	-0.004	0.002	30.939	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	2016	LEU	0	0.004	-0.003	30.845	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	2017	THR	0	-0.013	-0.020	30.299	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	2018	ALA	0	0.002	0.014	26.854	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	2019	PHE	0	-0.009	-0.012	26.921	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	2020	CYS	0	-0.013	-0.001	28.343	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	2021	ASN	0	0.007	-0.006	26.021	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	2022	THR	0	-0.004	-0.002	23.273	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	2023	PHE	0	0.020	-0.003	24.423	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	2024	HIS	0	-0.052	-0.005	26.663	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	2025	ILE	0	-0.023	-0.024	20.291	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	2026	LEU	0	-0.046	-0.005	20.483	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	2027	ARG	1	0.933	0.989	23.549	0.257	0.257	0.000	0.000	0.000	0.000
187	A	2028	PRO	0	0.077	0.051	24.635	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	2029	THR	0	-0.003	-0.023	25.957	0.002	0.002	0.000	0.000	0.000	0.000
189	A	2030	LYS	1	0.829	0.920	21.447	0.310	0.310	0.000	0.000	0.000	0.000
190	A	2031	ALA	0	0.042	0.024	20.835	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	2032	PRO	0	0.020	0.018	21.998	0.023	0.023	0.000	0.000	0.000	0.000
192	A	2033	GLY	0	0.018	0.014	22.969	0.019	0.019	0.000	0.000	0.000	0.000
193	A	2034	PHE	0	0.002	0.002	22.675	0.017	0.017	0.000	0.000	0.000	0.000
194	A	2035	VAL	0	-0.006	0.001	24.687	0.008	0.008	0.000	0.000	0.000	0.000
195	A	2036	TYR	0	0.005	-0.010	28.052	0.007	0.007	0.000	0.000	0.000	0.000
196	A	2037	ALA	0	0.064	0.025	27.127	0.004	0.004	0.000	0.000	0.000	0.000
197	A	2038	TRP	0	-0.006	-0.016	26.781	0.011	0.011	0.000	0.000	0.000	0.000
198	A	2039	LEU	0	0.022	0.005	28.936	0.003	0.003	0.000	0.000	0.000	0.000
199	A	2040	GLU	-1	-0.963	-0.971	32.022	-0.052	-0.052	0.000	0.000	0.000	0.000
200	A	2041	LEU	0	-0.067	-0.027	27.215	0.005	0.005	0.000	0.000	0.000	0.000
201	A	2042	ILE	0	-0.012	0.015	31.771	0.002	0.002	0.000	0.000	0.000	0.000
202	A	2043	SER	0	-0.082	-0.072	34.079	0.007	0.007	0.000	0.000	0.000	0.000
203	A	2044	HIS	0	0.058	0.033	35.009	0.005	0.005	0.000	0.000	0.000	0.000
204	A	2045	ARG	1	1.011	0.988	37.068	0.032	0.032	0.000	0.000	0.000	0.000
205	A	2046	ILE	0	-0.023	-0.005	36.757	0.000	0.000	0.000	0.000	0.000	0.000
206	A	2047	PHE	0	0.042	0.018	32.983	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	2048	ILE	0	0.030	0.021	36.969	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	2049	ALA	0	-0.007	0.007	39.809	0.000	0.000	0.000	0.000	0.000	0.000
209	A	2050	ARG	1	0.909	0.962	38.030	0.051	0.051	0.000	0.000	0.000	0.000
210	A	2051	MET	0	-0.010	0.042	35.979	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	2052	LEU	0	-0.055	-0.028	39.291	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	2053	ALA	0	-0.008	0.005	42.677	0.003	0.003	0.000	0.000	0.000	0.000
213	A	2054	HIS	0	-0.041	-0.034	42.515	0.001	0.001	0.000	0.000	0.000	0.000
214	A	2055	THR	0	-0.033	-0.036	40.245	0.000	0.000	0.000	0.000	0.000	0.000
215	A	2056	PRO	0	0.028	0.028	42.679	0.000	0.000	0.000	0.000	0.000	0.000
216	A	2057	GLN	0	0.002	-0.043	44.285	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	2058	GLN	0	0.025	0.032	44.300	0.001	0.001	0.000	0.000	0.000	0.000
218	A	2059	LYS	1	0.948	0.973	40.358	0.072	0.072	0.000	0.000	0.000	0.000
219	A	2060	GLY	0	0.040	0.022	38.264	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	2061	TRP	0	-0.013	-0.009	38.388	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	2062	PRO	0	0.031	0.021	37.828	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	2063	MET	0	0.016	0.014	32.229	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	2064	TYR	0	0.037	0.018	34.687	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	2065	ALA	0	0.012	0.010	36.663	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	2066	GLN	0	-0.017	-0.016	31.899	0.004	0.004	0.000	0.000	0.000	0.000
226	A	2067	LEU	0	0.019	0.005	30.925	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	2068	LEU	0	0.006	-0.002	33.429	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	2069	ILE	0	-0.019	0.003	34.759	0.002	0.002	0.000	0.000	0.000	0.000
229	A	2070	ASP	-1	-0.841	-0.920	30.406	-0.169	-0.169	0.000	0.000	0.000	0.000
230	A	2071	LEU	0	-0.009	-0.008	32.206	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	2072	PHE	0	-0.006	-0.014	33.587	0.003	0.003	0.000	0.000	0.000	0.000
232	A	2073	LYS	1	0.963	0.980	32.483	0.153	0.153	0.000	0.000	0.000	0.000
233	A	2074	TYR	0	-0.029	-0.013	28.066	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	2075	LEU	0	0.004	-0.013	32.039	0.004	0.004	0.000	0.000	0.000	0.000
235	A	2076	ALA	0	0.022	0.016	35.272	0.006	0.006	0.000	0.000	0.000	0.000
236	A	2077	PRO	0	-0.057	-0.029	32.882	0.007	0.007	0.000	0.000	0.000	0.000
237	A	2078	PHE	0	0.016	0.001	30.548	0.005	0.005	0.000	0.000	0.000	0.000
238	A	2079	LEU	0	-0.029	-0.013	36.669	0.006	0.006	0.000	0.000	0.000	0.000
239	A	2080	ARG	1	0.945	0.988	36.774	0.098	0.098	0.000	0.000	0.000	0.000
240	A	2081	ASN	0	-0.075	-0.044	37.777	0.005	0.005	0.000	0.000	0.000	0.000
241	A	2082	VAL	0	0.041	0.026	41.098	0.001	0.001	0.000	0.000	0.000	0.000
242	A	2083	GLU	-1	-0.927	-0.948	41.007	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	2084	LEU	0	0.039	0.020	38.451	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	2085	THR	0	0.045	0.024	34.890	0.005	0.005	0.000	0.000	0.000	0.000
245	A	2086	LYS	1	0.992	0.973	37.840	0.042	0.042	0.000	0.000	0.000	0.000
246	A	2087	PRO	0	0.048	0.020	32.815	0.001	0.001	0.000	0.000	0.000	0.000
247	A	2088	MET	0	0.055	0.035	33.872	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	2089	GLN	0	-0.065	-0.034	36.150	0.003	0.003	0.000	0.000	0.000	0.000
249	A	2090	ILE	0	0.011	0.004	36.572	0.001	0.001	0.000	0.000	0.000	0.000
250	A	2091	LEU	0	0.032	0.025	32.530	0.001	0.001	0.000	0.000	0.000	0.000
251	A	2092	TYR	0	0.028	0.018	36.272	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	2093	LYS	1	0.931	0.959	39.344	0.049	0.049	0.000	0.000	0.000	0.000
253	A	2094	GLY	0	0.008	0.007	38.425	0.002	0.002	0.000	0.000	0.000	0.000
254	A	2095	THR	0	0.025	-0.011	37.601	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	2096	LEU	0	-0.019	-0.011	39.540	0.001	0.001	0.000	0.000	0.000	0.000
256	A	2097	ARG	1	0.936	0.974	42.001	0.043	0.043	0.000	0.000	0.000	0.000
257	A	2098	VAL	0	0.032	0.027	38.475	0.002	0.002	0.000	0.000	0.000	0.000
258	A	2099	LEU	0	0.014	-0.003	41.404	0.000	0.000	0.000	0.000	0.000	0.000
259	A	2100	LEU	0	-0.014	-0.004	43.523	0.002	0.002	0.000	0.000	0.000	0.000
260	A	2101	VAL	0	-0.020	-0.001	43.840	0.002	0.002	0.000	0.000	0.000	0.000
261	A	2102	LEU	0	-0.007	-0.011	40.667	0.001	0.001	0.000	0.000	0.000	0.000
262	A	2103	LEU	0	-0.036	-0.011	45.257	0.001	0.001	0.000	0.000	0.000	0.000
263	A	2104	HIS	0	-0.112	-0.060	48.443	0.003	0.003	0.000	0.000	0.000	0.000
264	A	2105	ASP	-1	-0.885	-0.926	47.245	-0.041	-0.041	0.000	0.000	0.000	0.000
265	A	2106	PHE	0	-0.065	-0.050	45.015	0.000	0.000	0.000	0.000	0.000	0.000
266	A	2107	PRO	0	0.036	0.032	47.528	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	2108	GLU	-1	-0.765	-0.930	49.713	-0.050	-0.050	0.000	0.000	0.000	0.000
268	A	2109	PHE	0	-0.013	0.015	40.141	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	2110	LEU	0	-0.001	-0.008	43.901	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	2111	CYS	0	-0.080	-0.022	46.423	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	2112	ASP	-1	-0.887	-0.976	46.683	-0.064	-0.064	0.000	0.000	0.000	0.000
272	A	2113	TYR	0	-0.014	-0.013	41.349	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	2114	HIS	0	0.010	0.004	43.835	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	2115	TYR	0	0.022	0.007	44.356	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	2116	GLY	0	0.086	0.037	41.482	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	2117	PHE	0	-0.007	-0.007	39.304	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	2118	CYS	0	-0.077	-0.044	42.010	0.001	0.001	0.000	0.000	0.000	0.000
278	A	2119	ASP	-1	-0.863	-0.925	41.555	-0.094	-0.094	0.000	0.000	0.000	0.000
279	A	2120	VAL	0	-0.081	-0.031	36.736	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	2121	ILE	0	-0.061	-0.036	39.532	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	2122	PRO	0	-0.021	-0.005	39.995	0.002	0.002	0.000	0.000	0.000	0.000
282	A	2123	PRO	0	0.016	-0.011	42.827	0.003	0.003	0.000	0.000	0.000	0.000
283	A	2124	ASN	0	0.058	0.032	43.922	0.001	0.001	0.000	0.000	0.000	0.000
284	A	2125	CYS	0	-0.037	0.000	43.193	0.002	0.002	0.000	0.000	0.000	0.000
285	A	2126	ILE	0	0.019	0.008	45.934	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	2127	GLN	0	0.046	0.013	47.330	0.000	0.000	0.000	0.000	0.000	0.000
287	A	2128	LEU	0	0.027	0.017	41.595	0.000	0.000	0.000	0.000	0.000	0.000
288	A	2129	ARG	1	0.958	0.991	45.778	0.061	0.061	0.000	0.000	0.000	0.000
289	A	2130	ASN	0	0.024	0.023	47.754	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	2131	LEU	0	-0.050	-0.001	45.652	0.002	0.002	0.000	0.000	0.000	0.000
291	A	2132	ILE	0	-0.021	-0.010	43.635	0.000	0.000	0.000	0.000	0.000	0.000
292	A	2133	LEU	0	-0.043	-0.023	47.970	0.000	0.000	0.000	0.000	0.000	0.000
293	A	2134	SER	0	-0.051	-0.050	51.303	0.003	0.003	0.000	0.000	0.000	0.000
294	A	2135	ALA	0	-0.011	0.012	49.784	0.002	0.002	0.000	0.000	0.000	0.000
295	A	2136	PHE	0	-0.075	-0.051	51.898	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	2137	PRO	0	0.028	0.003	54.291	0.001	0.001	0.000	0.000	0.000	0.000
297	A	2138	ARG	1	0.952	0.989	51.795	0.044	0.044	0.000	0.000	0.000	0.000
298	A	2139	ASN	0	-0.018	-0.010	56.742	0.001	0.001	0.000	0.000	0.000	0.000
299	A	2140	MET	0	-0.012	0.015	59.111	0.001	0.001	0.000	0.000	0.000	0.000
300	A	2141	ARG	1	0.965	0.981	60.781	0.031	0.031	0.000	0.000	0.000	0.000
301	A	2142	LEU	0	-0.047	-0.021	59.084	0.000	0.000	0.000	0.000	0.000	0.000
302	A	2143	PRO	0	0.036	0.018	63.541	0.001	0.001	0.000	0.000	0.000	0.000
303	A	2144	ASP	-1	-0.780	-0.917	65.912	-0.028	-0.028	0.000	0.000	0.000	0.000
304	A	2145	PRO	0	-0.051	-0.017	64.049	0.000	0.000	0.000	0.000	0.000	0.000
305	A	2146	PHE	0	-0.054	-0.024	65.186	0.000	0.000	0.000	0.000	0.000	0.000
306	A	2147	THR	0	-0.053	-0.026	69.245	0.001	0.001	0.000	0.000	0.000	0.000
307	A	2148	PRO	0	-0.012	0.005	69.368	0.000	0.000	0.000	0.000	0.000	0.000
308	A	2149	ASN	0	-0.011	-0.009	71.875	0.001	0.001	0.000	0.000	0.000	0.000
309	A	2150	LEU	0	0.007	-0.002	73.352	0.000	0.000	0.000	0.000	0.000	0.000
310	A	2151	LYS	1	0.896	0.955	68.976	0.033	0.033	0.000	0.000	0.000	0.000
311	A	2152	VAL	0	0.010	-0.016	70.520	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	2153	ASP	-1	-0.857	-0.920	70.102	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	2154	MET	0	0.002	0.011	65.698	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	2155	LEU	0	-0.003	0.007	66.689	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	2156	SER	0	-0.001	-0.006	66.930	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2157	GLU	-1	-0.908	-0.967	60.754	-0.041	-0.041	0.000	0.000	0.000	0.000
317	A	2158	ILE	0	-0.065	-0.034	62.607	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	2159	ASN	0	-0.031	-0.032	63.252	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	2160	ILE	0	-0.004	0.029	59.047	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	2161	ALA	0	0.011	0.000	57.138	0.000	0.000	0.000	0.000	0.000	0.000
321	A	2162	PRO	0	-0.071	-0.032	53.930	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	2163	ARG	1	0.933	0.974	50.112	0.059	0.059	0.000	0.000	0.000	0.000
323	A	2164	ILE	0	-0.025	-0.011	47.201	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	2165	LEU	0	-0.011	0.014	44.318	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	2166	THR	0	-0.027	-0.020	41.598	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	2167	ASN	0	0.029	0.002	41.998	0.008	0.008	0.000	0.000	0.000	0.000
327	A	2168	PHE	0	0.081	0.032	43.017	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	2169	THR	0	-0.048	-0.027	45.375	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2170	GLY	0	-0.006	-0.005	42.761	0.000	0.000	0.000	0.000	0.000	0.000
330	A	2171	VAL	0	-0.001	0.011	41.485	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	2172	MET	0	-0.062	-0.015	42.728	0.000	0.000	0.000	0.000	0.000	0.000
332	A	2173	PRO	0	0.049	0.027	43.728	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	2174	PRO	0	0.039	0.010	43.700	0.005	0.005	0.000	0.000	0.000	0.000
334	A	2175	GLN	0	-0.012	-0.006	46.827	0.002	0.002	0.000	0.000	0.000	0.000
335	A	2176	PHE	0	0.059	0.032	48.197	0.003	0.003	0.000	0.000	0.000	0.000
336	A	2177	LYS	1	0.910	0.947	48.554	0.076	0.076	0.000	0.000	0.000	0.000
337	A	2178	LYS	1	0.946	0.984	50.676	0.070	0.070	0.000	0.000	0.000	0.000
338	A	2179	ASP	-1	-0.872	-0.948	52.831	-0.063	-0.063	0.000	0.000	0.000	0.000
339	A	2180	LEU	0	0.000	0.005	52.406	0.003	0.003	0.000	0.000	0.000	0.000
340	A	2181	ASP	-1	-0.767	-0.830	53.702	-0.063	-0.063	0.000	0.000	0.000	0.000
341	A	2182	SER	0	-0.052	-0.025	56.515	0.003	0.003	0.000	0.000	0.000	0.000
342	A	2183	TYR	0	-0.006	0.005	58.353	0.003	0.003	0.000	0.000	0.000	0.000
343	A	2184	LEU	0	-0.010	-0.012	56.776	0.002	0.002	0.000	0.000	0.000	0.000
344	A	2185	LYS	1	0.894	0.970	60.117	0.054	0.054	0.000	0.000	0.000	0.000
345	A	2186	THR	0	-0.076	-0.059	62.524	0.002	0.002	0.000	0.000	0.000	0.000
346	A	2187	ARG	1	0.828	0.912	63.472	0.042	0.042	0.000	0.000	0.000	0.000
347	A	2188	SER	0	-0.037	0.008	63.365	0.001	0.001	0.000	0.000	0.000	0.000
348	A	2189	PRO	0	0.037	0.016	60.664	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	2190	VAL	0	0.072	0.001	62.466	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	2191	THR	0	0.007	-0.007	60.191	0.000	0.000	0.000	0.000	0.000	0.000
351	A	2192	PHE	0	0.048	0.030	54.668	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	2193	LEU	0	-0.004	0.008	57.074	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	2194	SER	0	0.008	-0.014	57.011	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	2195	ASP	-1	-0.837	-0.912	54.748	-0.058	-0.058	0.000	0.000	0.000	0.000
355	A	2196	LEU	0	-0.038	0.014	53.079	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	2197	ARG	1	0.879	0.941	52.163	0.049	0.049	0.000	0.000	0.000	0.000
357	A	2198	SER	0	-0.060	-0.041	51.744	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	2199	ASN	0	-0.004	-0.010	48.914	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	2200	LEU	0	-0.058	-0.023	47.596	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	2201	GLN	0	-0.055	-0.031	46.913	0.001	0.001	0.000	0.000	0.000	0.000
361	A	2202	VAL	0	-0.011	-0.011	42.437	0.001	0.001	0.000	0.000	0.000	0.000
362	A	2203	SER	0	0.017	0.022	42.826	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	2204	ASN	0	-0.047	-0.031	38.148	0.003	0.003	0.000	0.000	0.000	0.000
364	A	2205	GLU	-1	-0.923	-0.953	36.615	-0.113	-0.113	0.000	0.000	0.000	0.000
365	A	2206	PRO	0	0.020	0.014	36.182	0.006	0.006	0.000	0.000	0.000	0.000
366	A	2207	GLY	0	-0.025	-0.016	38.067	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	2208	ASN	0	-0.067	-0.046	39.653	0.008	0.008	0.000	0.000	0.000	0.000
368	A	2209	ARG	1	0.924	0.954	41.294	0.064	0.064	0.000	0.000	0.000	0.000
369	A	2210	TYR	0	-0.074	-0.092	44.322	0.002	0.002	0.000	0.000	0.000	0.000
370	A	2211	ASN	0	0.014	0.021	41.798	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	2212	LEU	0	0.061	0.001	43.021	0.002	0.002	0.000	0.000	0.000	0.000
372	A	2213	GLN	0	0.011	0.023	38.282	0.001	0.001	0.000	0.000	0.000	0.000
373	A	2214	LEU	0	-0.017	0.004	43.623	0.002	0.002	0.000	0.000	0.000	0.000
374	A	2215	ILE	0	0.021	0.015	45.773	0.004	0.004	0.000	0.000	0.000	0.000
375	A	2216	ASN	0	-0.015	-0.024	45.084	0.007	0.007	0.000	0.000	0.000	0.000
376	A	2217	ALA	0	-0.047	-0.012	46.042	0.003	0.003	0.000	0.000	0.000	0.000
377	A	2218	LEU	0	0.007	0.013	48.107	0.002	0.002	0.000	0.000	0.000	0.000
378	A	2219	VAL	0	0.006	-0.001	51.139	0.003	0.003	0.000	0.000	0.000	0.000
379	A	2220	LEU	0	-0.016	-0.001	49.147	0.003	0.003	0.000	0.000	0.000	0.000
380	A	2221	TYR	0	-0.081	-0.108	50.915	0.002	0.002	0.000	0.000	0.000	0.000
381	A	2222	VAL	0	0.023	0.016	52.824	0.002	0.002	0.000	0.000	0.000	0.000
382	A	2223	GLY	0	0.036	0.014	55.752	0.002	0.002	0.000	0.000	0.000	0.000
383	A	2224	THR	0	-0.074	-0.050	53.757	0.002	0.002	0.000	0.000	0.000	0.000
384	A	2225	GLN	0	-0.002	-0.001	55.452	0.003	0.003	0.000	0.000	0.000	0.000
385	A	2226	ALA	0	0.023	0.021	58.139	0.002	0.002	0.000	0.000	0.000	0.000
386	A	2227	ILE	0	-0.044	-0.024	58.966	0.002	0.002	0.000	0.000	0.000	0.000
387	A	2228	ALA	0	-0.013	-0.004	59.512	0.002	0.002	0.000	0.000	0.000	0.000
388	A	2229	HIS	0	-0.020	-0.004	61.568	0.002	0.002	0.000	0.000	0.000	0.000
389	A	2230	ILE	0	-0.030	-0.018	63.963	0.002	0.002	0.000	0.000	0.000	0.000
390	A	2231	HIS	0	0.040	-0.001	63.006	0.002	0.002	0.000	0.000	0.000	0.000
391	A	2232	ASN	0	-0.043	-0.023	62.560	0.001	0.001	0.000	0.000	0.000	0.000
392	A	2233	LYS	1	0.905	0.975	66.783	0.038	0.038	0.000	0.000	0.000	0.000
393	A	2234	GLY	0	0.020	0.017	69.674	0.001	0.001	0.000	0.000	0.000	0.000
394	A	2235	SER	0	-0.082	-0.031	70.252	0.001	0.001	0.000	0.000	0.000	0.000
395	A	2236	THR	0	0.061	0.023	68.167	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	2237	PRO	0	-0.005	-0.008	64.335	0.001	0.001	0.000	0.000	0.000	0.000
397	A	2238	SER	0	-0.011	-0.014	67.236	0.001	0.001	0.000	0.000	0.000	0.000
398	A	2239	MET	0	0.040	0.000	68.020	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2240	SER	0	0.024	0.019	70.372	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2241	THR	0	-0.045	-0.012	69.225	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2242	ILE	0	-0.009	-0.005	65.056	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	2243	THR	0	-0.009	0.013	66.265	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	2244	HIS	0	-0.018	-0.008	68.804	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	2245	SER	0	0.009	0.003	65.360	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2246	ALA	0	0.061	0.030	62.647	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2247	HIS	0	0.029	0.000	59.476	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2248	MET	0	-0.019	0.012	60.765	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	2249	ASP	-1	-0.795	-0.881	62.983	-0.042	-0.042	0.000	0.000	0.000	0.000
409	A	2250	ILE	0	0.010	0.006	56.462	0.000	0.000	0.000	0.000	0.000	0.000
410	A	2251	PHE	0	-0.010	-0.017	56.412	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	2252	GLN	0	0.058	0.015	59.803	0.001	0.001	0.000	0.000	0.000	0.000
412	A	2253	ASN	0	0.008	0.000	58.874	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	2254	LEU	0	0.008	0.000	54.384	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2255	ALA	0	-0.036	-0.006	57.498	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2256	VAL	0	-0.061	-0.054	59.864	0.001	0.001	0.000	0.000	0.000	0.000
416	A	2257	ASP	-1	-0.946	-0.971	59.265	-0.046	-0.046	0.000	0.000	0.000	0.000
417	A	2258	LEU	0	-0.023	0.003	53.580	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	2259	ASP	-1	-0.754	-0.828	52.422	-0.055	-0.055	0.000	0.000	0.000	0.000
419	A	2260	THR	0	0.009	-0.026	54.670	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	2261	GLU	-1	-0.813	-0.885	46.835	-0.067	-0.067	0.000	0.000	0.000	0.000
421	A	2262	GLY	0	0.070	0.034	50.968	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	2263	ARG	1	0.923	0.963	51.974	0.045	0.045	0.000	0.000	0.000	0.000
423	A	2264	TYR	0	0.047	0.032	48.933	0.000	0.000	0.000	0.000	0.000	0.000
424	A	2265	LEU	0	-0.022	-0.001	46.741	0.000	0.000	0.000	0.000	0.000	0.000
425	A	2266	PHE	0	0.009	0.023	50.331	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	2267	LEU	0	0.060	0.023	53.035	0.000	0.000	0.000	0.000	0.000	0.000
427	A	2268	ASN	0	-0.051	-0.051	50.242	0.001	0.001	0.000	0.000	0.000	0.000
428	A	2269	ALA	0	-0.002	0.010	50.282	0.000	0.000	0.000	0.000	0.000	0.000
429	A	2270	ILE	0	-0.032	-0.017	51.432	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2271	ALA	0	0.030	0.000	54.260	0.001	0.001	0.000	0.000	0.000	0.000
431	A	2272	ASN	0	-0.024	-0.011	48.270	0.003	0.003	0.000	0.000	0.000	0.000
432	A	2273	GLN	0	-0.029	-0.012	50.585	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	2274	LEU	0	-0.037	0.008	54.386	0.001	0.001	0.000	0.000	0.000	0.000
434	A	2275	ARG	1	0.938	0.972	50.938	0.058	0.058	0.000	0.000	0.000	0.000
435	A	2276	TYR	0	0.061	0.037	53.984	0.001	0.001	0.000	0.000	0.000	0.000
436	A	2277	PRO	0	0.002	-0.017	58.372	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	2278	ASN	0	0.050	0.049	56.881	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	2279	SER	0	0.089	0.034	58.882	0.001	0.001	0.000	0.000	0.000	0.000
439	A	2280	HIS	0	0.016	0.001	53.975	0.002	0.002	0.000	0.000	0.000	0.000
440	A	2281	THR	0	-0.009	0.000	58.205	0.000	0.000	0.000	0.000	0.000	0.000
441	A	2282	HIS	0	0.042	0.033	59.271	0.002	0.002	0.000	0.000	0.000	0.000
442	A	2283	TYR	0	0.043	0.026	59.451	0.001	0.001	0.000	0.000	0.000	0.000
443	A	2284	PHE	0	0.019	0.003	55.593	0.000	0.000	0.000	0.000	0.000	0.000
444	A	2285	SER	0	-0.005	-0.004	60.037	0.001	0.001	0.000	0.000	0.000	0.000
445	A	2286	CYS	0	-0.040	-0.036	62.419	0.001	0.001	0.000	0.000	0.000	0.000
446	A	2287	THR	0	-0.014	-0.023	60.298	0.001	0.001	0.000	0.000	0.000	0.000
447	A	2288	MET	0	-0.023	0.001	57.425	0.000	0.000	0.000	0.000	0.000	0.000
448	A	2289	LEU	0	-0.012	-0.011	62.136	0.001	0.001	0.000	0.000	0.000	0.000
449	A	2290	TYR	0	0.000	0.001	65.767	0.001	0.001	0.000	0.000	0.000	0.000
450	A	2291	LEU	0	-0.021	-0.011	60.456	0.000	0.000	0.000	0.000	0.000	0.000
451	A	2292	PHE	0	-0.035	-0.018	64.633	0.000	0.000	0.000	0.000	0.000	0.000
452	A	2293	ALA	0	-0.010	-0.009	66.023	0.001	0.001	0.000	0.000	0.000	0.000
453	A	2294	GLU	-1	-0.951	-0.959	68.762	-0.031	-0.031	0.000	0.000	0.000	0.000
454	A	2295	ALA	0	-0.054	-0.019	66.051	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	2296	ASN	0	-0.037	-0.016	66.603	0.002	0.002	0.000	0.000	0.000	0.000
456	A	2297	THR	0	0.023	0.012	64.207	0.001	0.001	0.000	0.000	0.000	0.000
457	A	2298	GLU	-1	-0.773	-0.883	66.777	-0.030	-0.030	0.000	0.000	0.000	0.000
458	A	2299	ALA	0	0.030	0.006	62.047	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	2300	ILE	0	-0.010	-0.015	61.247	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	2301	GLN	0	0.037	0.009	61.847	0.000	0.000	0.000	0.000	0.000	0.000
461	A	2302	GLU	-1	-0.885	-0.934	61.477	-0.036	-0.036	0.000	0.000	0.000	0.000
462	A	2303	GLN	0	-0.051	-0.030	56.881	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	2304	ILE	0	-0.008	-0.007	58.591	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	2305	THR	0	-0.037	-0.023	60.030	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2306	ARG	1	0.930	0.993	53.078	0.045	0.045	0.000	0.000	0.000	0.000
466	A	2307	VAL	0	-0.012	-0.014	54.721	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	2308	LEU	0	-0.036	-0.034	56.632	0.000	0.000	0.000	0.000	0.000	0.000
468	A	2309	LEU	0	0.049	0.037	59.074	0.000	0.000	0.000	0.000	0.000	0.000
469	A	2310	GLU	-1	-0.835	-0.931	51.946	-0.050	-0.050	0.000	0.000	0.000	0.000
470	A	2311	ARG	1	0.751	0.858	51.114	0.053	0.053	0.000	0.000	0.000	0.000
471	A	2312	LEU	0	-0.009	-0.024	55.281	0.000	0.000	0.000	0.000	0.000	0.000
472	A	2313	ILE	0	-0.024	0.015	56.944	0.001	0.001	0.000	0.000	0.000	0.000
473	A	2314	VAL	0	-0.040	-0.008	52.157	0.001	0.001	0.000	0.000	0.000	0.000
474	A	2315	ASN	0	-0.011	-0.006	53.446	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2316	ARG	1	0.976	1.002	54.391	0.030	0.030	0.000	0.000	0.000	0.000
476	A	2317	PRO	0	-0.024	-0.008	51.640	0.000	0.000	0.000	0.000	0.000	0.000
477	A	2318	HIS	0	0.000	-0.027	54.176	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	2319	PRO	0	0.023	0.015	53.766	0.001	0.001	0.000	0.000	0.000	0.000
479	A	2320	TRP	0	0.052	0.015	56.428	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2321	GLY	0	0.025	0.004	59.153	0.001	0.001	0.000	0.000	0.000	0.000
481	A	2322	LEU	0	-0.013	0.020	55.987	0.000	0.000	0.000	0.000	0.000	0.000
482	A	2323	LEU	0	0.024	0.017	59.255	0.001	0.001	0.000	0.000	0.000	0.000
483	A	2324	ILE	0	-0.013	-0.004	61.862	0.001	0.001	0.000	0.000	0.000	0.000
484	A	2325	THR	0	0.009	-0.019	61.698	0.001	0.001	0.000	0.000	0.000	0.000
485	A	2326	PHE	0	0.006	0.005	62.152	0.001	0.001	0.000	0.000	0.000	0.000
486	A	2327	ILE	0	0.024	0.013	64.096	0.001	0.001	0.000	0.000	0.000	0.000
487	A	2328	GLU	-1	-0.901	-0.954	67.026	-0.029	-0.029	0.000	0.000	0.000	0.000
488	A	2329	LEU	0	-0.015	-0.001	64.450	0.001	0.001	0.000	0.000	0.000	0.000
489	A	2330	ILE	0	-0.056	-0.008	67.552	0.001	0.001	0.000	0.000	0.000	0.000
490	A	2331	LYS	1	0.866	0.925	70.539	0.029	0.029	0.000	0.000	0.000	0.000
491	A	2332	ASN	0	-0.006	-0.004	72.386	0.002	0.002	0.000	0.000	0.000	0.000
492	A	2333	PRO	0	0.047	0.014	73.608	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	2334	ALA	0	-0.066	-0.024	74.606	0.000	0.000	0.000	0.000	0.000	0.000
494	A	2335	PHE	0	0.021	0.017	69.520	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	2336	LYS	1	0.934	0.957	72.490	0.025	0.025	0.000	0.000	0.000	0.000
496	A	2337	PHE	0	0.060	0.028	66.288	0.000	0.000	0.000	0.000	0.000	0.000
497	A	2338	TRP	0	0.056	0.007	70.821	0.000	0.000	0.000	0.000	0.000	0.000
498	A	2339	ASN	0	-0.107	-0.050	73.203	0.000	0.000	0.000	0.000	0.000	0.000
499	A	2340	HIS	1	0.848	0.947	69.491	0.030	0.030	0.000	0.000	0.000	0.000
500	A	2341	GLU	-1	-0.902	-0.960	69.477	-0.027	-0.027	0.000	0.000	0.000	0.000
501	A	2342	PHE	0	0.049	0.018	64.965	0.000	0.000	0.000	0.000	0.000	0.000
502	A	2343	VAL	0	-0.075	-0.034	66.481	0.000	0.000	0.000	0.000	0.000	0.000
503	A	2344	HIS	1	0.833	0.917	68.596	0.026	0.026	0.000	0.000	0.000	0.000
504	A	2345	CYS	0	0.044	0.058	64.959	0.001	0.001	0.000	0.000	0.000	0.000
505	A	2346	ALA	0	0.031	0.011	64.975	0.001	0.001	0.000	0.000	0.000	0.000
506	A	2347	PRO	0	0.041	0.020	66.942	0.000	0.000	0.000	0.000	0.000	0.000
507	A	2348	GLU	-1	-0.938	-0.994	63.767	-0.025	-0.025	0.000	0.000	0.000	0.000
508	A	2349	ILE	0	-0.004	-0.002	62.937	0.000	0.000	0.000	0.000	0.000	0.000
509	A	2350	GLU	-1	-0.897	-0.951	65.624	-0.024	-0.024	0.000	0.000	0.000	0.000
510	A	2351	LYS	1	0.891	0.945	67.122	0.023	0.023	0.000	0.000	0.000	0.000
511	A	2352	LEU	0	-0.074	-0.020	62.185	0.000	0.000	0.000	0.000	0.000	0.000
512	A	2353	PHE	0	-0.030	-0.010	65.263	0.000	0.000	0.000	0.000	0.000	0.000

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