FMO DATABASE

FMODB ID: GNQL1

Calculation Name: 4C0D-A-Xray321

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	514
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-10241730.552096
FMO2-HF: Nuclear repulsion	10034542.088113
FMO2-HF: Total energy	-207188.463983
FMO2-MP2: Total energy	-207792.457263

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:1841:ACE )

Summations of interaction energy for fragment #1(A:1841:ACE )

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.
-0.244	1.346	-0.005	-0.721	-0.864	-0.002

Interaction energy analysis for fragmet #1(A:1841:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.015

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	1843	ASP	-1	-0.921	-0.927	3.810	-0.352	1.236	-0.005	-0.711	-0.872	-0.002
4	A	1844	ASP	-1	-0.763	-0.891	4.857	0.090	0.090	0.000	0.000	0.000	0.000
5	A	1845	PRO	0	-0.024	-0.012	4.418	-0.179	-0.177	0.000	-0.010	0.008	0.000
6	A	1846	PRO	0	0.045	0.011	5.455	0.234	0.234	0.000	0.000	0.000	0.000
7	A	1847	GLY	0	0.024	0.011	6.506	-0.163	-0.163	0.000	0.000	0.000	0.000
8	A	1848	LEU	0	-0.030	-0.013	8.707	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	1849	ARG	1	1.028	1.000	8.897	-0.550	-0.550	0.000	0.000	0.000	0.000
10	A	1850	GLU	-1	-0.850	-0.927	10.150	0.574	0.574	0.000	0.000	0.000	0.000
11	A	1851	LYS	1	0.915	0.971	12.860	-0.140	-0.140	0.000	0.000	0.000	0.000
12	A	1852	ALA	0	0.009	-0.001	13.681	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	1853	GLU	-1	-0.911	-0.966	14.685	0.281	0.281	0.000	0.000	0.000	0.000
14	A	1854	TYR	0	-0.071	-0.037	16.458	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	1855	LEU	0	0.010	0.004	18.351	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	1856	LEU	0	0.025	0.013	18.882	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	1857	ARG	1	0.963	0.975	19.562	-0.183	-0.183	0.000	0.000	0.000	0.000
18	A	1858	GLU	-1	-0.912	-0.965	22.391	0.078	0.078	0.000	0.000	0.000	0.000
19	A	1859	TRP	0	-0.032	-0.012	23.892	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	1860	VAL	0	-0.033	-0.019	23.971	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	1861	ASN	0	-0.047	-0.026	26.597	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	1862	LEU	0	-0.021	-0.016	27.950	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	1863	TYR	0	-0.040	-0.017	29.516	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	1864	HIS	0	-0.056	-0.026	29.595	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	1865	SER	0	-0.011	0.014	32.976	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	1866	ALA	0	0.004	0.006	34.545	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	1867	ALA	0	-0.018	-0.014	35.665	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	1868	ALA	0	0.050	0.020	37.678	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	1869	GLY	0	0.033	0.023	38.499	0.001	0.001	0.000	0.000	0.000	0.000
30	A	1870	ARG	1	0.983	0.975	38.646	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	1871	ASP	-1	-0.726	-0.820	37.879	0.026	0.026	0.000	0.000	0.000	0.000
32	A	1872	SER	0	0.014	-0.001	34.785	0.003	0.003	0.000	0.000	0.000	0.000
33	A	1873	THR	0	-0.134	-0.098	34.051	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1874	LYS	1	0.895	0.945	34.590	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	1875	ALA	0	0.066	0.045	31.722	0.000	0.000	0.000	0.000	0.000	0.000
36	A	1876	PHE	0	0.015	0.011	28.502	0.003	0.003	0.000	0.000	0.000	0.000
37	A	1877	SER	0	-0.054	-0.038	29.703	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	1878	ALA	0	0.023	0.005	30.143	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	1879	PHE	0	0.000	0.003	22.541	0.001	0.001	0.000	0.000	0.000	0.000
40	A	1880	VAL	0	0.034	0.009	25.273	0.002	0.002	0.000	0.000	0.000	0.000
41	A	1881	GLY	0	0.011	0.016	25.634	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	1882	GLN	0	0.050	0.019	22.777	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	1883	MET	0	0.002	0.013	20.748	0.005	0.005	0.000	0.000	0.000	0.000
44	A	1884	HIS	0	-0.061	-0.046	20.979	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	1885	GLN	0	-0.041	-0.020	22.033	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	1886	GLN	0	-0.040	-0.011	17.904	0.009	0.009	0.000	0.000	0.000	0.000
47	A	1887	GLY	0	-0.059	-0.032	17.267	0.003	0.003	0.000	0.000	0.000	0.000
48	A	1888	ILE	0	-0.003	-0.003	15.582	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	1889	LEU	0	-0.022	-0.024	17.561	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	1890	LYS	1	0.937	0.986	17.719	0.051	0.051	0.000	0.000	0.000	0.000
51	A	1891	THR	0	0.019	0.008	16.379	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	1892	ASP	-1	-0.816	-0.914	18.464	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	1893	ASP	-1	-0.920	-0.966	13.064	-0.262	-0.262	0.000	0.000	0.000	0.000
54	A	1894	LEU	0	0.050	0.005	12.365	0.009	0.009	0.000	0.000	0.000	0.000
55	A	1895	ILE	0	0.020	0.028	14.820	0.033	0.033	0.000	0.000	0.000	0.000
56	A	1896	THR	0	-0.026	-0.029	15.453	0.030	0.030	0.000	0.000	0.000	0.000
57	A	1897	ARG	1	0.833	0.928	8.433	0.415	0.415	0.000	0.000	0.000	0.000
58	A	1898	PHE	0	0.029	0.023	13.231	0.047	0.047	0.000	0.000	0.000	0.000
59	A	1899	PHE	0	0.031	0.002	15.384	0.023	0.023	0.000	0.000	0.000	0.000
60	A	1900	ARG	1	0.847	0.930	9.234	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	1901	LEU	0	0.020	0.024	9.800	0.028	0.028	0.000	0.000	0.000	0.000
62	A	1902	CYS	0	-0.047	-0.020	13.916	0.024	0.024	0.000	0.000	0.000	0.000
63	A	1903	THR	0	-0.010	-0.030	17.486	0.001	0.001	0.000	0.000	0.000	0.000
64	A	1904	GLU	-1	-0.818	-0.902	12.247	0.164	0.164	0.000	0.000	0.000	0.000
65	A	1905	MET	0	-0.039	0.005	15.018	0.017	0.017	0.000	0.000	0.000	0.000
66	A	1906	CYS	0	-0.061	-0.034	17.261	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	1907	VAL	0	0.013	0.007	18.612	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	1908	GLU	-1	-0.882	-0.953	15.497	0.189	0.189	0.000	0.000	0.000	0.000
69	A	1909	ILE	0	-0.095	-0.038	18.952	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	1910	SER	0	-0.032	-0.035	21.799	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	1911	TYR	0	0.014	0.000	20.816	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	1912	ARG	1	0.922	0.966	16.723	-0.227	-0.227	0.000	0.000	0.000	0.000
73	A	1913	ALA	0	0.006	0.013	23.326	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	1914	GLN	0	-0.022	-0.017	26.336	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	1915	ALA	0	0.019	0.010	24.751	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	1916	GLU	-1	-0.944	-0.973	26.762	0.093	0.093	0.000	0.000	0.000	0.000
77	A	1917	GLN	0	-0.042	-0.030	28.621	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	1918	GLN	0	-0.054	-0.032	29.696	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	1919	HIS	0	-0.039	-0.013	27.358	0.001	0.001	0.000	0.000	0.000	0.000
80	A	1920	ASN	0	-0.016	0.002	31.414	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	1921	PRO	0	0.037	0.016	34.041	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	1922	ALA	0	-0.035	-0.011	36.439	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	1923	ALA	0	-0.011	0.012	34.625	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	1924	ASN	0	0.041	0.002	36.644	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	1925	PRO	0	0.078	0.025	35.123	0.003	0.003	0.000	0.000	0.000	0.000
86	A	1926	THR	0	-0.046	-0.019	35.013	0.000	0.000	0.000	0.000	0.000	0.000
87	A	1927	MET	0	0.003	0.004	32.228	0.001	0.001	0.000	0.000	0.000	0.000
88	A	1928	ILE	0	0.071	0.036	30.166	0.003	0.003	0.000	0.000	0.000	0.000
89	A	1929	ARG	1	0.967	0.975	30.457	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	1930	ALA	0	-0.003	0.006	31.682	0.000	0.000	0.000	0.000	0.000	0.000
91	A	1931	LYS	1	0.970	0.996	27.904	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	1932	CYS	0	-0.007	0.003	26.877	0.005	0.005	0.000	0.000	0.000	0.000
93	A	1933	TYR	0	-0.037	-0.040	27.881	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	1934	HIS	0	0.043	0.045	28.650	0.003	0.003	0.000	0.000	0.000	0.000
95	A	1935	ASN	0	0.001	-0.014	24.005	0.004	0.004	0.000	0.000	0.000	0.000
96	A	1936	LEU	0	-0.024	0.003	24.322	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	1937	ASP	-1	-0.789	-0.876	26.605	0.039	0.039	0.000	0.000	0.000	0.000
98	A	1938	ALA	0	0.003	0.012	26.448	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	1939	PHE	0	0.021	-0.001	20.749	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	1940	VAL	0	0.029	0.020	25.125	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	1941	ARG	1	0.901	0.962	27.764	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	1942	LEU	0	-0.015	-0.007	22.997	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	1943	ILE	0	0.008	0.003	23.628	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	1944	ALA	0	0.017	0.007	26.644	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	1945	LEU	0	-0.060	-0.030	29.835	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	1946	LEU	0	0.019	0.009	24.075	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	1947	VAL	0	-0.018	-0.007	28.130	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	1948	LYS	1	0.898	0.955	30.035	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	1949	HIS	0	-0.080	-0.030	31.748	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	1950	SER	0	0.001	0.017	28.964	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	1951	GLY	0	0.013	0.010	31.035	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1952	GLU	-1	-0.882	-0.944	33.106	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	1953	ALA	0	-0.020	-0.019	36.643	0.000	0.000	0.000	0.000	0.000	0.000
114	A	1954	THR	0	0.000	-0.007	39.302	0.000	0.000	0.000	0.000	0.000	0.000
115	A	1955	ASN	0	0.010	0.014	34.707	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	1956	THR	0	0.044	0.017	35.140	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1957	VAL	0	0.021	0.007	32.535	0.000	0.000	0.000	0.000	0.000	0.000
118	A	1958	THR	0	0.017	0.008	30.291	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	1959	LYS	1	0.863	0.933	29.584	0.008	0.008	0.000	0.000	0.000	0.000
120	A	1960	ILE	0	0.027	0.013	30.256	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1961	ASN	0	0.003	0.005	27.731	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	1962	LEU	0	-0.002	0.006	24.219	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	1963	LEU	0	0.018	0.014	25.691	0.002	0.002	0.000	0.000	0.000	0.000
124	A	1964	ASN	0	-0.018	-0.044	26.850	0.002	0.002	0.000	0.000	0.000	0.000
125	A	1965	LYS	1	0.857	0.961	19.002	0.061	0.061	0.000	0.000	0.000	0.000
126	A	1966	VAL	0	0.011	-0.003	22.087	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	1967	LEU	0	-0.009	0.000	22.671	0.005	0.005	0.000	0.000	0.000	0.000
128	A	1968	GLY	0	0.037	0.021	23.251	0.002	0.002	0.000	0.000	0.000	0.000
129	A	1969	ILE	0	-0.053	-0.015	17.487	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	1970	VAL	0	-0.014	-0.006	19.265	0.006	0.006	0.000	0.000	0.000	0.000
131	A	1971	VAL	0	0.002	-0.001	21.357	0.006	0.006	0.000	0.000	0.000	0.000
132	A	1972	GLY	0	0.002	0.005	18.812	0.001	0.001	0.000	0.000	0.000	0.000
133	A	1973	VAL	0	-0.005	-0.012	15.973	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1974	LEU	0	-0.024	-0.003	17.869	0.010	0.010	0.000	0.000	0.000	0.000
135	A	1975	LEU	0	-0.034	-0.031	20.602	0.004	0.004	0.000	0.000	0.000	0.000
136	A	1976	GLN	0	0.033	0.029	13.899	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	1977	ASP	-1	-0.789	-0.911	17.429	0.090	0.090	0.000	0.000	0.000	0.000
138	A	1978	HIS	0	-0.007	-0.019	18.445	0.007	0.007	0.000	0.000	0.000	0.000
139	A	1979	ASP	-1	-0.966	-0.983	18.734	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	1980	VAL	0	-0.033	0.001	14.907	0.002	0.002	0.000	0.000	0.000	0.000
141	A	1981	ARG	1	0.909	0.962	18.072	-0.119	-0.119	0.000	0.000	0.000	0.000
142	A	1982	GLN	0	0.001	0.007	20.583	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1983	SER	0	-0.026	-0.015	23.762	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1984	GLU	-1	-0.980	-0.991	22.477	0.074	0.074	0.000	0.000	0.000	0.000
145	A	1985	PHE	0	-0.048	-0.013	22.236	0.005	0.005	0.000	0.000	0.000	0.000
146	A	1986	GLN	0	-0.003	-0.002	24.014	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1987	GLN	0	0.066	0.022	24.942	0.003	0.003	0.000	0.000	0.000	0.000
148	A	1988	LEU	0	-0.056	-0.026	27.415	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	1989	PRO	0	0.057	0.021	23.210	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	1990	TYR	0	0.069	0.014	19.961	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	1991	HIS	0	-0.034	-0.011	25.660	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	1992	ARG	1	0.845	0.913	28.711	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	1993	ILE	0	0.032	0.006	23.438	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	1994	PHE	0	0.021	0.003	25.497	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	1995	ILE	0	0.005	-0.001	29.627	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	1996	MET	0	-0.010	-0.003	30.899	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	1997	LEU	0	0.027	0.016	27.608	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	1998	LEU	0	-0.029	-0.011	31.268	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	1999	LEU	0	-0.069	-0.052	34.210	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	2000	GLU	-1	-0.891	-0.947	32.478	0.021	0.021	0.000	0.000	0.000	0.000
161	A	2001	LEU	0	-0.030	-0.025	31.360	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	2002	ASN	0	-0.049	-0.014	35.567	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	2003	ALA	0	0.013	0.005	38.537	0.000	0.000	0.000	0.000	0.000	0.000
164	A	2004	PRO	0	-0.006	0.002	40.329	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	2005	GLU	-1	-0.871	-0.948	38.278	0.008	0.008	0.000	0.000	0.000	0.000
166	A	2006	HIS	0	0.061	0.015	42.174	0.000	0.000	0.000	0.000	0.000	0.000
167	A	2007	VAL	0	0.022	0.007	37.377	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	2008	LEU	0	-0.024	-0.006	35.790	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	2009	GLU	-1	-0.953	-0.962	38.966	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	2010	THR	0	-0.101	-0.052	40.578	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	2011	ILE	0	0.018	0.009	34.844	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	2012	ASN	0	0.052	0.040	37.593	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	2013	PHE	0	0.039	0.011	38.754	0.000	0.000	0.000	0.000	0.000	0.000
174	A	2014	GLN	0	0.046	0.018	35.318	0.001	0.001	0.000	0.000	0.000	0.000
175	A	2015	THR	0	-0.001	0.003	33.832	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	2016	LEU	0	0.002	-0.004	34.434	0.000	0.000	0.000	0.000	0.000	0.000
177	A	2017	THR	0	-0.018	-0.021	34.852	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	2018	ALA	0	0.011	0.016	30.612	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	2019	PHE	0	-0.010	-0.013	31.263	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	2020	CYS	0	-0.020	-0.003	32.715	0.001	0.001	0.000	0.000	0.000	0.000
181	A	2021	ASN	0	0.014	-0.004	31.139	0.000	0.000	0.000	0.000	0.000	0.000
182	A	2022	THR	0	-0.004	-0.003	27.621	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	2023	PHE	0	0.017	-0.004	29.248	0.001	0.001	0.000	0.000	0.000	0.000
184	A	2024	HIS	0	-0.051	-0.005	31.834	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	2025	ILE	0	-0.019	-0.022	25.754	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	2026	LEU	0	-0.047	-0.006	25.175	0.000	0.000	0.000	0.000	0.000	0.000
187	A	2027	ARG	1	0.931	0.988	28.745	0.029	0.029	0.000	0.000	0.000	0.000
188	A	2028	PRO	0	0.076	0.052	30.388	0.000	0.000	0.000	0.000	0.000	0.000
189	A	2029	THR	0	0.001	-0.021	31.929	0.001	0.001	0.000	0.000	0.000	0.000
190	A	2030	LYS	1	0.829	0.921	27.540	0.033	0.033	0.000	0.000	0.000	0.000
191	A	2031	ALA	0	0.043	0.023	26.493	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	2032	PRO	0	0.015	0.016	27.910	0.003	0.003	0.000	0.000	0.000	0.000
193	A	2033	GLY	0	0.024	0.016	28.196	0.002	0.002	0.000	0.000	0.000	0.000
194	A	2034	PHE	0	-0.005	-0.001	27.471	0.005	0.005	0.000	0.000	0.000	0.000
195	A	2035	VAL	0	-0.008	0.000	29.487	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	2036	TYR	0	0.012	-0.008	33.110	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	2037	ALA	0	0.063	0.025	31.230	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	2038	TRP	0	-0.008	-0.016	31.501	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	2039	LEU	0	0.025	0.006	33.454	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	2040	GLU	-1	-0.963	-0.969	35.839	0.020	0.020	0.000	0.000	0.000	0.000
201	A	2041	LEU	0	-0.065	-0.026	31.009	0.000	0.000	0.000	0.000	0.000	0.000
202	A	2042	ILE	0	-0.021	0.011	35.652	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	2043	SER	0	-0.078	-0.072	38.345	0.000	0.000	0.000	0.000	0.000	0.000
204	A	2044	HIS	0	0.057	0.034	38.495	0.000	0.000	0.000	0.000	0.000	0.000
205	A	2045	ARG	1	1.012	0.988	40.629	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	2046	ILE	0	-0.022	-0.005	39.645	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	2047	PHE	0	0.042	0.018	37.023	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	2048	ILE	0	0.030	0.021	40.568	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	2049	ALA	0	-0.005	0.008	43.716	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	2050	ARG	1	0.910	0.963	41.119	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	2051	MET	0	-0.025	0.038	40.500	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	2052	LEU	0	-0.049	-0.025	43.454	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	2053	ALA	0	-0.001	0.007	46.982	0.000	0.000	0.000	0.000	0.000	0.000
214	A	2054	HIS	0	-0.040	-0.034	45.881	0.000	0.000	0.000	0.000	0.000	0.000
215	A	2055	THR	0	-0.033	-0.036	44.213	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	2056	PRO	0	0.027	0.027	46.525	0.000	0.000	0.000	0.000	0.000	0.000
217	A	2057	GLN	0	0.002	-0.043	48.501	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	2058	GLN	0	0.025	0.033	48.908	0.000	0.000	0.000	0.000	0.000	0.000
219	A	2059	LYS	1	0.949	0.974	44.995	0.012	0.012	0.000	0.000	0.000	0.000
220	A	2060	GLY	0	0.040	0.022	42.950	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	2061	TRP	0	-0.013	-0.010	43.228	0.000	0.000	0.000	0.000	0.000	0.000
222	A	2062	PRO	0	0.031	0.021	43.161	0.000	0.000	0.000	0.000	0.000	0.000
223	A	2063	MET	0	0.017	0.014	37.041	0.000	0.000	0.000	0.000	0.000	0.000
224	A	2064	TYR	0	0.038	0.018	39.889	0.000	0.000	0.000	0.000	0.000	0.000
225	A	2065	ALA	0	0.011	0.009	41.626	0.001	0.001	0.000	0.000	0.000	0.000
226	A	2066	GLN	0	-0.012	-0.013	37.718	0.000	0.000	0.000	0.000	0.000	0.000
227	A	2067	LEU	0	0.014	0.003	35.980	0.000	0.000	0.000	0.000	0.000	0.000
228	A	2068	LEU	0	0.006	-0.003	38.681	0.001	0.001	0.000	0.000	0.000	0.000
229	A	2069	ILE	0	-0.018	0.003	40.706	0.001	0.001	0.000	0.000	0.000	0.000
230	A	2070	ASP	-1	-0.838	-0.919	36.134	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	2071	LEU	0	-0.011	-0.009	38.111	0.001	0.001	0.000	0.000	0.000	0.000
232	A	2072	PHE	0	-0.005	-0.014	39.224	0.001	0.001	0.000	0.000	0.000	0.000
233	A	2073	LYS	1	0.965	0.980	38.755	0.019	0.019	0.000	0.000	0.000	0.000
234	A	2074	TYR	0	-0.031	-0.014	34.149	0.000	0.000	0.000	0.000	0.000	0.000
235	A	2075	LEU	0	0.000	-0.015	38.166	0.001	0.001	0.000	0.000	0.000	0.000
236	A	2076	ALA	0	0.028	0.018	41.294	0.001	0.001	0.000	0.000	0.000	0.000
237	A	2077	PRO	0	-0.061	-0.031	39.408	0.000	0.000	0.000	0.000	0.000	0.000
238	A	2078	PHE	0	0.016	0.001	36.837	0.001	0.001	0.000	0.000	0.000	0.000
239	A	2079	LEU	0	-0.028	-0.012	42.924	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2080	ARG	1	0.943	0.988	43.500	0.007	0.007	0.000	0.000	0.000	0.000
241	A	2081	ASN	0	-0.075	-0.044	44.335	0.000	0.000	0.000	0.000	0.000	0.000
242	A	2082	VAL	0	0.042	0.026	47.487	0.000	0.000	0.000	0.000	0.000	0.000
243	A	2083	GLU	-1	-0.927	-0.948	46.821	0.008	0.008	0.000	0.000	0.000	0.000
244	A	2084	LEU	0	0.040	0.020	44.356	0.000	0.000	0.000	0.000	0.000	0.000
245	A	2085	THR	0	0.045	0.024	40.535	0.001	0.001	0.000	0.000	0.000	0.000
246	A	2086	LYS	1	0.991	0.971	42.748	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	2087	PRO	0	0.048	0.021	37.920	0.000	0.000	0.000	0.000	0.000	0.000
248	A	2088	MET	0	0.056	0.036	39.621	0.000	0.000	0.000	0.000	0.000	0.000
249	A	2089	GLN	0	-0.065	-0.033	41.624	0.000	0.000	0.000	0.000	0.000	0.000
250	A	2090	ILE	0	0.012	0.003	41.134	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	2091	LEU	0	0.034	0.026	37.899	0.000	0.000	0.000	0.000	0.000	0.000
252	A	2092	TYR	0	0.028	0.018	41.359	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	2093	LYS	1	0.929	0.958	44.660	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	2094	GLY	0	0.009	0.007	43.122	0.000	0.000	0.000	0.000	0.000	0.000
255	A	2095	THR	0	0.024	-0.012	42.811	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	2096	LEU	0	-0.020	-0.011	44.605	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	2097	ARG	1	0.937	0.975	46.496	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	2098	VAL	0	0.031	0.026	43.263	0.000	0.000	0.000	0.000	0.000	0.000
259	A	2099	LEU	0	0.015	-0.003	46.218	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	2100	LEU	0	-0.014	-0.004	48.449	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	2101	VAL	0	-0.020	-0.001	48.021	0.000	0.000	0.000	0.000	0.000	0.000
262	A	2102	LEU	0	-0.006	-0.011	45.377	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	2103	LEU	0	-0.035	-0.010	49.821	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	2104	HIS	0	-0.113	-0.060	53.212	0.000	0.000	0.000	0.000	0.000	0.000
265	A	2105	ASP	-1	-0.887	-0.926	51.381	0.003	0.003	0.000	0.000	0.000	0.000
266	A	2106	PHE	0	-0.067	-0.051	49.046	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	2107	PRO	0	0.038	0.033	52.276	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	2108	GLU	-1	-0.769	-0.931	54.550	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	2109	PHE	0	-0.013	0.015	45.243	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	2110	LEU	0	-0.002	-0.008	48.990	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	2111	CYS	0	-0.075	-0.021	51.609	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	2112	ASP	-1	-0.888	-0.976	52.022	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	2113	TYR	0	-0.017	-0.015	46.985	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	2114	HIS	0	0.015	0.006	49.495	0.000	0.000	0.000	0.000	0.000	0.000
275	A	2115	TYR	0	0.016	0.005	50.638	0.000	0.000	0.000	0.000	0.000	0.000
276	A	2116	GLY	0	0.089	0.038	47.445	0.000	0.000	0.000	0.000	0.000	0.000
277	A	2117	PHE	0	-0.007	-0.006	44.834	0.000	0.000	0.000	0.000	0.000	0.000
278	A	2118	CYS	0	-0.081	-0.044	47.888	0.001	0.001	0.000	0.000	0.000	0.000
279	A	2119	ASP	-1	-0.865	-0.924	47.781	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	2120	VAL	0	-0.073	-0.029	42.874	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	2121	ILE	0	-0.067	-0.039	45.873	0.001	0.001	0.000	0.000	0.000	0.000
282	A	2122	PRO	0	-0.020	-0.005	46.280	0.000	0.000	0.000	0.000	0.000	0.000
283	A	2123	PRO	0	0.017	-0.011	49.221	0.001	0.001	0.000	0.000	0.000	0.000
284	A	2124	ASN	0	0.060	0.033	50.364	0.000	0.000	0.000	0.000	0.000	0.000
285	A	2125	CYS	0	-0.039	-0.002	49.323	0.001	0.001	0.000	0.000	0.000	0.000
286	A	2126	ILE	0	0.022	0.008	52.020	0.000	0.000	0.000	0.000	0.000	0.000
287	A	2127	GLN	0	0.046	0.013	52.966	0.000	0.000	0.000	0.000	0.000	0.000
288	A	2128	LEU	0	0.027	0.016	47.358	0.000	0.000	0.000	0.000	0.000	0.000
289	A	2129	ARG	1	0.958	0.991	51.443	0.004	0.004	0.000	0.000	0.000	0.000
290	A	2130	ASN	0	0.024	0.023	53.588	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	2131	LEU	0	-0.051	-0.001	50.983	0.000	0.000	0.000	0.000	0.000	0.000
292	A	2132	ILE	0	-0.019	-0.009	49.263	0.000	0.000	0.000	0.000	0.000	0.000
293	A	2133	LEU	0	-0.042	-0.023	53.462	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	2134	SER	0	-0.052	-0.050	56.925	0.000	0.000	0.000	0.000	0.000	0.000
295	A	2135	ALA	0	-0.013	0.011	54.971	0.000	0.000	0.000	0.000	0.000	0.000
296	A	2136	PHE	0	-0.076	-0.052	57.077	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	2137	PRO	0	0.027	0.002	59.233	0.000	0.000	0.000	0.000	0.000	0.000
298	A	2138	ARG	1	0.955	0.991	56.028	0.001	0.001	0.000	0.000	0.000	0.000
299	A	2139	ASN	0	-0.018	-0.010	61.405	0.000	0.000	0.000	0.000	0.000	0.000
300	A	2140	MET	0	-0.012	0.016	64.002	0.000	0.000	0.000	0.000	0.000	0.000
301	A	2141	ARG	1	0.951	0.973	65.626	0.001	0.001	0.000	0.000	0.000	0.000
302	A	2142	LEU	0	-0.052	-0.024	64.266	0.000	0.000	0.000	0.000	0.000	0.000
303	A	2143	PRO	0	0.050	0.026	68.620	0.000	0.000	0.000	0.000	0.000	0.000
304	A	2144	ASP	-1	-0.772	-0.913	71.167	0.000	0.000	0.000	0.000	0.000	0.000
305	A	2145	PRO	0	-0.056	-0.019	69.411	0.000	0.000	0.000	0.000	0.000	0.000
306	A	2146	PHE	0	-0.049	-0.022	70.557	0.000	0.000	0.000	0.000	0.000	0.000
307	A	2147	THR	0	-0.055	-0.027	74.665	0.000	0.000	0.000	0.000	0.000	0.000
308	A	2148	PRO	0	-0.012	0.005	74.939	0.000	0.000	0.000	0.000	0.000	0.000
309	A	2149	ASN	0	-0.012	-0.010	77.395	0.000	0.000	0.000	0.000	0.000	0.000
310	A	2150	LEU	0	0.008	-0.002	78.865	0.000	0.000	0.000	0.000	0.000	0.000
311	A	2151	LYS	1	0.896	0.955	74.914	0.005	0.005	0.000	0.000	0.000	0.000
312	A	2152	VAL	0	0.009	-0.016	76.156	0.000	0.000	0.000	0.000	0.000	0.000
313	A	2153	ASP	-1	-0.857	-0.919	75.435	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	2154	MET	0	0.002	0.010	71.187	0.000	0.000	0.000	0.000	0.000	0.000
315	A	2155	LEU	0	-0.002	0.009	72.242	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2156	SER	0	-0.001	-0.006	72.276	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2157	GLU	-1	-0.907	-0.968	66.146	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	2158	ILE	0	-0.068	-0.034	68.247	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2159	ASN	0	-0.030	-0.032	69.099	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2160	ILE	0	-0.003	0.029	64.650	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	2161	ALA	0	0.012	0.000	63.094	0.000	0.000	0.000	0.000	0.000	0.000
322	A	2162	PRO	0	-0.071	-0.032	59.789	0.000	0.000	0.000	0.000	0.000	0.000
323	A	2163	ARG	1	0.934	0.975	55.744	0.007	0.007	0.000	0.000	0.000	0.000
324	A	2164	ILE	0	-0.030	-0.013	53.298	0.000	0.000	0.000	0.000	0.000	0.000
325	A	2165	LEU	0	-0.009	0.015	50.039	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	2166	THR	0	-0.026	-0.020	47.755	0.000	0.000	0.000	0.000	0.000	0.000
327	A	2167	ASN	0	0.029	0.002	48.421	0.001	0.001	0.000	0.000	0.000	0.000
328	A	2168	PHE	0	0.079	0.031	49.440	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	2169	THR	0	-0.047	-0.027	51.818	0.000	0.000	0.000	0.000	0.000	0.000
330	A	2170	GLY	0	-0.006	-0.005	49.356	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2171	VAL	0	-0.001	0.010	48.061	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	2172	MET	0	-0.061	-0.015	49.412	0.000	0.000	0.000	0.000	0.000	0.000
333	A	2173	PRO	0	0.049	0.027	50.625	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	2174	PRO	0	0.040	0.011	50.571	0.001	0.001	0.000	0.000	0.000	0.000
335	A	2175	GLN	0	-0.011	-0.006	53.692	0.000	0.000	0.000	0.000	0.000	0.000
336	A	2176	PHE	0	0.058	0.032	55.081	0.001	0.001	0.000	0.000	0.000	0.000
337	A	2177	LYS	1	0.911	0.947	55.272	0.018	0.018	0.000	0.000	0.000	0.000
338	A	2178	LYS	1	0.946	0.984	57.503	0.019	0.019	0.000	0.000	0.000	0.000
339	A	2179	ASP	-1	-0.871	-0.948	59.688	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	2180	LEU	0	-0.005	0.003	59.171	0.001	0.001	0.000	0.000	0.000	0.000
341	A	2181	ASP	-1	-0.762	-0.828	60.433	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	2182	SER	0	-0.053	-0.025	63.295	0.001	0.001	0.000	0.000	0.000	0.000
343	A	2183	TYR	0	-0.003	0.006	65.210	0.001	0.001	0.000	0.000	0.000	0.000
344	A	2184	LEU	0	-0.016	-0.014	63.468	0.001	0.001	0.000	0.000	0.000	0.000
345	A	2185	LYS	1	0.896	0.971	66.881	0.014	0.014	0.000	0.000	0.000	0.000
346	A	2186	THR	0	-0.077	-0.060	69.289	0.000	0.000	0.000	0.000	0.000	0.000
347	A	2187	ARG	1	0.825	0.911	70.302	0.009	0.009	0.000	0.000	0.000	0.000
348	A	2188	SER	0	-0.033	0.009	70.247	0.000	0.000	0.000	0.000	0.000	0.000
349	A	2189	PRO	0	0.038	0.015	67.601	0.000	0.000	0.000	0.000	0.000	0.000
350	A	2190	VAL	0	0.074	0.001	69.374	0.000	0.000	0.000	0.000	0.000	0.000
351	A	2191	THR	0	0.006	-0.007	67.139	0.000	0.000	0.000	0.000	0.000	0.000
352	A	2192	PHE	0	0.049	0.030	61.567	0.000	0.000	0.000	0.000	0.000	0.000
353	A	2193	LEU	0	-0.009	0.006	63.954	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2194	SER	0	0.015	-0.012	63.943	0.000	0.000	0.000	0.000	0.000	0.000
355	A	2195	ASP	-1	-0.837	-0.912	61.679	-0.014	-0.014	0.000	0.000	0.000	0.000
356	A	2196	LEU	0	-0.040	0.013	59.931	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	2197	ARG	1	0.877	0.941	59.085	0.010	0.010	0.000	0.000	0.000	0.000
358	A	2198	SER	0	-0.056	-0.039	58.798	0.000	0.000	0.000	0.000	0.000	0.000
359	A	2199	ASN	0	-0.006	-0.010	55.879	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	2200	LEU	0	-0.059	-0.024	54.521	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	2201	GLN	0	-0.052	-0.030	53.935	0.000	0.000	0.000	0.000	0.000	0.000
362	A	2202	VAL	0	-0.012	-0.011	49.417	0.000	0.000	0.000	0.000	0.000	0.000
363	A	2203	SER	0	0.017	0.022	49.906	0.000	0.000	0.000	0.000	0.000	0.000
364	A	2204	ASN	0	-0.048	-0.031	45.276	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	2205	GLU	-1	-0.924	-0.954	43.722	-0.020	-0.020	0.000	0.000	0.000	0.000
366	A	2206	PRO	0	0.020	0.013	43.277	0.001	0.001	0.000	0.000	0.000	0.000
367	A	2207	GLY	0	-0.024	-0.016	45.133	0.000	0.000	0.000	0.000	0.000	0.000
368	A	2208	ASN	0	-0.069	-0.046	46.620	0.002	0.002	0.000	0.000	0.000	0.000
369	A	2209	ARG	1	0.925	0.954	48.302	0.008	0.008	0.000	0.000	0.000	0.000
370	A	2210	TYR	0	-0.076	-0.093	51.304	0.000	0.000	0.000	0.000	0.000	0.000
371	A	2211	ASN	0	0.016	0.022	48.611	0.000	0.000	0.000	0.000	0.000	0.000
372	A	2212	LEU	0	0.061	0.001	49.761	0.000	0.000	0.000	0.000	0.000	0.000
373	A	2213	GLN	0	0.010	0.023	44.760	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	2214	LEU	0	-0.015	0.005	50.230	0.000	0.000	0.000	0.000	0.000	0.000
375	A	2215	ILE	0	0.021	0.015	52.457	0.000	0.000	0.000	0.000	0.000	0.000
376	A	2216	ASN	0	-0.012	-0.023	51.531	0.001	0.001	0.000	0.000	0.000	0.000
377	A	2217	ALA	0	-0.053	-0.014	52.595	0.000	0.000	0.000	0.000	0.000	0.000
378	A	2218	LEU	0	0.008	0.014	54.635	0.000	0.000	0.000	0.000	0.000	0.000
379	A	2219	VAL	0	0.007	-0.001	57.757	0.000	0.000	0.000	0.000	0.000	0.000
380	A	2220	LEU	0	-0.015	0.000	55.447	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2221	TYR	0	-0.083	-0.109	57.462	0.000	0.000	0.000	0.000	0.000	0.000
382	A	2222	VAL	0	0.027	0.018	59.330	0.000	0.000	0.000	0.000	0.000	0.000
383	A	2223	GLY	0	0.035	0.013	62.222	0.000	0.000	0.000	0.000	0.000	0.000
384	A	2224	THR	0	-0.070	-0.048	60.026	0.000	0.000	0.000	0.000	0.000	0.000
385	A	2225	GLN	0	-0.006	-0.003	61.935	0.000	0.000	0.000	0.000	0.000	0.000
386	A	2226	ALA	0	0.020	0.019	64.622	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2227	ILE	0	-0.042	-0.023	65.160	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2228	ALA	0	-0.012	-0.003	65.841	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2229	HIS	0	-0.022	-0.004	67.906	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2230	ILE	0	-0.030	-0.018	70.424	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2231	HIS	0	0.042	0.000	69.149	0.000	0.000	0.000	0.000	0.000	0.000
392	A	2232	ASN	0	-0.045	-0.024	68.907	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2233	LYS	1	0.899	0.974	73.117	0.008	0.008	0.000	0.000	0.000	0.000
394	A	2234	GLY	0	0.026	0.019	75.996	0.000	0.000	0.000	0.000	0.000	0.000
395	A	2235	SER	0	-0.083	-0.032	76.541	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2236	THR	0	0.062	0.023	74.329	0.000	0.000	0.000	0.000	0.000	0.000
397	A	2237	PRO	0	-0.006	-0.009	70.509	0.000	0.000	0.000	0.000	0.000	0.000
398	A	2238	SER	0	-0.009	-0.013	73.460	0.000	0.000	0.000	0.000	0.000	0.000
399	A	2239	MET	0	0.038	0.000	74.236	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2240	SER	0	0.023	0.019	76.627	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2241	THR	0	-0.044	-0.012	75.548	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2242	ILE	0	-0.010	-0.006	71.416	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2243	THR	0	-0.009	0.013	72.761	0.000	0.000	0.000	0.000	0.000	0.000
404	A	2244	HIS	0	-0.016	-0.007	75.318	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2245	SER	0	0.008	0.003	71.960	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2246	ALA	0	0.061	0.029	69.422	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2247	HIS	0	0.026	-0.001	66.084	0.000	0.000	0.000	0.000	0.000	0.000
408	A	2248	MET	0	-0.014	0.014	67.388	0.000	0.000	0.000	0.000	0.000	0.000
409	A	2249	ASP	-1	-0.798	-0.882	69.656	-0.009	-0.009	0.000	0.000	0.000	0.000
410	A	2250	ILE	0	0.007	0.004	63.156	0.000	0.000	0.000	0.000	0.000	0.000
411	A	2251	PHE	0	-0.006	-0.016	62.954	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2252	GLN	0	0.057	0.015	66.494	0.001	0.001	0.000	0.000	0.000	0.000
413	A	2253	ASN	0	0.010	0.001	65.795	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2254	LEU	0	0.005	-0.001	61.165	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2255	ALA	0	-0.033	-0.005	64.373	0.000	0.000	0.000	0.000	0.000	0.000
416	A	2256	VAL	0	-0.064	-0.054	66.695	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2257	ASP	-1	-0.946	-0.971	66.257	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	2258	LEU	0	-0.022	0.002	60.549	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	2259	ASP	-1	-0.753	-0.828	59.442	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	2260	THR	0	0.008	-0.027	61.572	0.000	0.000	0.000	0.000	0.000	0.000
421	A	2261	GLU	-1	-0.813	-0.885	53.761	-0.008	-0.008	0.000	0.000	0.000	0.000
422	A	2262	GLY	0	0.071	0.034	57.868	0.000	0.000	0.000	0.000	0.000	0.000
423	A	2263	ARG	1	0.920	0.962	58.879	0.006	0.006	0.000	0.000	0.000	0.000
424	A	2264	TYR	0	0.049	0.032	55.525	0.000	0.000	0.000	0.000	0.000	0.000
425	A	2265	LEU	0	-0.025	-0.001	53.575	0.000	0.000	0.000	0.000	0.000	0.000
426	A	2266	PHE	0	0.017	0.026	57.034	0.000	0.000	0.000	0.000	0.000	0.000
427	A	2267	LEU	0	0.053	0.021	59.723	0.000	0.000	0.000	0.000	0.000	0.000
428	A	2268	ASN	0	-0.061	-0.054	56.686	0.001	0.001	0.000	0.000	0.000	0.000
429	A	2269	ALA	0	0.011	0.014	56.829	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2270	ILE	0	-0.029	-0.016	57.885	0.000	0.000	0.000	0.000	0.000	0.000
431	A	2271	ALA	0	0.022	-0.002	60.557	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2272	ASN	0	-0.023	-0.011	54.549	0.001	0.001	0.000	0.000	0.000	0.000
433	A	2273	GLN	0	-0.025	-0.011	56.684	0.000	0.000	0.000	0.000	0.000	0.000
434	A	2274	LEU	0	-0.045	0.006	60.415	0.000	0.000	0.000	0.000	0.000	0.000
435	A	2275	ARG	1	0.941	0.973	56.593	0.007	0.007	0.000	0.000	0.000	0.000
436	A	2276	TYR	0	0.063	0.037	59.509	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2277	PRO	0	-0.005	-0.019	63.830	0.000	0.000	0.000	0.000	0.000	0.000
438	A	2278	ASN	0	0.056	0.051	62.573	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2279	SER	0	0.088	0.033	64.898	0.000	0.000	0.000	0.000	0.000	0.000
440	A	2280	HIS	0	0.015	0.001	59.999	0.000	0.000	0.000	0.000	0.000	0.000
441	A	2281	THR	0	-0.005	0.003	64.025	0.000	0.000	0.000	0.000	0.000	0.000
442	A	2282	HIS	0	0.040	0.032	65.163	0.001	0.001	0.000	0.000	0.000	0.000
443	A	2283	TYR	0	0.043	0.025	65.736	0.000	0.000	0.000	0.000	0.000	0.000
444	A	2284	PHE	0	0.022	0.004	61.918	0.000	0.000	0.000	0.000	0.000	0.000
445	A	2285	SER	0	-0.013	-0.007	66.241	0.000	0.000	0.000	0.000	0.000	0.000
446	A	2286	CYS	0	-0.038	-0.035	68.571	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2287	THR	0	-0.016	-0.024	66.748	0.000	0.000	0.000	0.000	0.000	0.000
448	A	2288	MET	0	-0.021	0.002	63.827	0.000	0.000	0.000	0.000	0.000	0.000
449	A	2289	LEU	0	-0.011	-0.010	68.549	0.000	0.000	0.000	0.000	0.000	0.000
450	A	2290	TYR	0	0.006	0.003	72.151	0.000	0.000	0.000	0.000	0.000	0.000
451	A	2291	LEU	0	-0.028	-0.013	67.062	0.000	0.000	0.000	0.000	0.000	0.000
452	A	2292	PHE	0	-0.032	-0.017	71.240	0.000	0.000	0.000	0.000	0.000	0.000
453	A	2293	ALA	0	-0.009	-0.008	72.602	0.000	0.000	0.000	0.000	0.000	0.000
454	A	2294	GLU	-1	-0.952	-0.959	75.442	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	2295	ALA	0	-0.056	-0.020	72.819	0.000	0.000	0.000	0.000	0.000	0.000
456	A	2296	ASN	0	-0.036	-0.016	73.521	0.000	0.000	0.000	0.000	0.000	0.000
457	A	2297	THR	0	0.021	0.011	71.121	0.000	0.000	0.000	0.000	0.000	0.000
458	A	2298	GLU	-1	-0.773	-0.886	73.589	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	2299	ALA	0	0.030	0.006	68.891	0.000	0.000	0.000	0.000	0.000	0.000
460	A	2300	ILE	0	-0.012	-0.016	68.009	0.000	0.000	0.000	0.000	0.000	0.000
461	A	2301	GLN	0	0.049	0.015	68.531	0.000	0.000	0.000	0.000	0.000	0.000
462	A	2302	GLU	-1	-0.889	-0.934	68.103	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	2303	GLN	0	-0.046	-0.029	63.590	0.000	0.000	0.000	0.000	0.000	0.000
464	A	2304	ILE	0	-0.012	-0.009	65.139	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2305	THR	0	-0.038	-0.023	66.452	0.000	0.000	0.000	0.000	0.000	0.000
466	A	2306	ARG	1	0.934	0.994	59.517	0.002	0.002	0.000	0.000	0.000	0.000
467	A	2307	VAL	0	-0.012	-0.014	61.113	0.000	0.000	0.000	0.000	0.000	0.000
468	A	2308	LEU	0	-0.041	-0.035	62.874	0.000	0.000	0.000	0.000	0.000	0.000
469	A	2309	LEU	0	0.050	0.037	65.298	0.000	0.000	0.000	0.000	0.000	0.000
470	A	2310	GLU	-1	-0.833	-0.929	58.232	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	2311	ARG	1	0.753	0.860	57.393	0.005	0.005	0.000	0.000	0.000	0.000
472	A	2312	LEU	0	-0.013	-0.025	61.297	0.000	0.000	0.000	0.000	0.000	0.000
473	A	2313	ILE	0	-0.023	0.015	62.880	0.000	0.000	0.000	0.000	0.000	0.000
474	A	2314	VAL	0	-0.039	-0.008	57.989	0.001	0.001	0.000	0.000	0.000	0.000
475	A	2315	ASN	0	-0.011	-0.006	58.755	0.000	0.000	0.000	0.000	0.000	0.000
476	A	2316	ARG	1	0.976	1.003	59.847	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	2317	PRO	0	-0.025	-0.009	56.966	0.000	0.000	0.000	0.000	0.000	0.000
478	A	2318	HIS	0	0.004	-0.025	59.662	0.000	0.000	0.000	0.000	0.000	0.000
479	A	2319	PRO	0	0.012	0.011	59.448	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2320	TRP	0	0.057	0.016	62.046	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2321	GLY	0	0.030	0.005	64.822	0.000	0.000	0.000	0.000	0.000	0.000
482	A	2322	LEU	0	-0.013	0.021	61.897	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2323	LEU	0	0.023	0.017	65.181	0.000	0.000	0.000	0.000	0.000	0.000
484	A	2324	ILE	0	-0.013	-0.003	67.668	0.000	0.000	0.000	0.000	0.000	0.000
485	A	2325	THR	0	0.011	-0.019	67.701	0.000	0.000	0.000	0.000	0.000	0.000
486	A	2326	PHE	0	0.004	0.003	68.219	0.000	0.000	0.000	0.000	0.000	0.000
487	A	2327	ILE	0	0.027	0.014	70.174	0.000	0.000	0.000	0.000	0.000	0.000
488	A	2328	GLU	-1	-0.898	-0.952	73.044	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	2329	LEU	0	-0.019	-0.003	70.807	0.000	0.000	0.000	0.000	0.000	0.000
490	A	2330	ILE	0	-0.059	-0.008	73.706	0.000	0.000	0.000	0.000	0.000	0.000
491	A	2331	LYS	1	0.871	0.926	76.666	0.002	0.002	0.000	0.000	0.000	0.000
492	A	2332	ASN	0	-0.006	-0.003	78.498	0.000	0.000	0.000	0.000	0.000	0.000
493	A	2333	PRO	0	0.047	0.014	79.862	0.000	0.000	0.000	0.000	0.000	0.000
494	A	2334	ALA	0	-0.067	-0.023	80.947	0.000	0.000	0.000	0.000	0.000	0.000
495	A	2335	PHE	0	0.020	0.016	75.926	0.000	0.000	0.000	0.000	0.000	0.000
496	A	2336	LYS	1	0.946	0.963	79.002	0.003	0.003	0.000	0.000	0.000	0.000
497	A	2337	PHE	0	0.060	0.027	72.654	0.000	0.000	0.000	0.000	0.000	0.000
498	A	2338	TRP	0	0.053	0.007	76.890	0.000	0.000	0.000	0.000	0.000	0.000
499	A	2339	ASN	0	-0.106	-0.049	79.575	0.000	0.000	0.000	0.000	0.000	0.000
500	A	2340	HIS	1	0.841	0.940	76.087	0.003	0.003	0.000	0.000	0.000	0.000
501	A	2341	GLU	-1	-0.903	-0.961	76.132	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	2342	PHE	0	0.046	0.018	71.501	0.000	0.000	0.000	0.000	0.000	0.000
503	A	2343	VAL	0	-0.079	-0.035	72.922	0.000	0.000	0.000	0.000	0.000	0.000
504	A	2344	HIS	1	0.836	0.918	74.993	0.001	0.001	0.000	0.000	0.000	0.000
505	A	2345	CYS	0	0.046	0.058	71.500	0.000	0.000	0.000	0.000	0.000	0.000
506	A	2346	ALA	0	0.032	0.010	71.293	0.000	0.000	0.000	0.000	0.000	0.000
507	A	2347	PRO	0	0.044	0.020	73.233	0.000	0.000	0.000	0.000	0.000	0.000
508	A	2348	GLU	-1	-0.940	-0.993	69.718	0.002	0.002	0.000	0.000	0.000	0.000
509	A	2349	ILE	0	-0.003	-0.001	69.267	0.000	0.000	0.000	0.000	0.000	0.000
510	A	2350	GLU	-1	-0.895	-0.948	71.777	0.000	0.000	0.000	0.000	0.000	0.000
511	A	2351	LYS	1	0.905	0.945	73.020	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	2352	LEU	0	-0.078	-0.028	68.180	0.000	0.000	0.000	0.000	0.000	0.000
513	A	2353	PHE	0	-0.043	-0.028	71.524	0.000	0.000	0.000	0.000	0.000	0.000
514	A	2354	NME	0	-0.007	0.017	74.476	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:1841:ACE )