FMO DATABASE

FMODB ID: 2J74R

Calculation Name: 3SBG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SBG

Chain ID: A

ChEMBL ID:

UniProt ID: P33334

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9833613.667058
FMO2-HF: Nuclear repulsion	9636241.566285
FMO2-HF: Total energy	-197372.100773
FMO2-MP2: Total energy	-197950.884752

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1833:GLY)

Summations of interaction energy for fragment #1(A:1833:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.282	1.606	-0.006	-0.66	-0.659	0.001

Interaction energy analysis for fragmet #1(A:1833:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1835	MET	0	-0.011	0.018	3.854	-1.528	-0.631	-0.005	-0.503	-0.389	0.001
4	A	1836	ASN	0	0.016	-0.009	6.889	0.230	0.230	0.000	0.000	0.000	0.000
5	A	1837	SER	0	0.009	-0.025	9.370	-0.097	-0.097	0.000	0.000	0.000	0.000
6	A	1838	SER	0	-0.010	0.009	9.285	0.004	0.004	0.000	0.000	0.000	0.000
7	A	1839	ASN	0	-0.015	-0.017	5.145	0.291	0.291	0.000	0.000	0.000	0.000
8	A	1840	TYR	0	0.029	0.027	9.330	-0.117	-0.117	0.000	0.000	0.000	0.000
9	A	1841	ALA	0	0.063	0.021	12.060	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	1842	GLU	-1	-0.775	-0.869	6.886	-1.308	-1.308	0.000	0.000	0.000	0.000
11	A	1843	LEU	0	-0.047	-0.022	11.597	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	1844	PHE	0	0.014	0.020	13.322	0.014	0.014	0.000	0.000	0.000	0.000
13	A	1845	ASN	0	0.073	0.059	11.834	0.037	0.037	0.000	0.000	0.000	0.000
14	A	1846	ASN	0	0.011	-0.013	15.975	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	1847	ASP	-1	-0.785	-0.850	12.464	-0.444	-0.444	0.000	0.000	0.000	0.000
16	A	1848	ILE	0	0.007	0.020	14.906	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	1849	LYS	1	0.785	0.876	11.017	0.462	0.462	0.000	0.000	0.000	0.000
18	A	1850	LEU	0	0.011	0.004	14.010	0.066	0.066	0.000	0.000	0.000	0.000
19	A	1851	PHE	0	0.023	0.009	12.415	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	1852	VAL	0	0.028	0.007	15.139	0.043	0.043	0.000	0.000	0.000	0.000
21	A	1853	ASP	-1	-0.799	-0.847	15.923	-0.099	-0.099	0.000	0.000	0.000	0.000
22	A	1854	ASP	-1	-0.747	-0.856	18.467	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	1855	THR	0	-0.102	-0.090	20.585	0.018	0.018	0.000	0.000	0.000	0.000
24	A	1856	ASN	0	0.013	-0.004	22.814	0.016	0.016	0.000	0.000	0.000	0.000
25	A	1857	VAL	0	-0.006	0.030	22.845	0.002	0.002	0.000	0.000	0.000	0.000
26	A	1858	TYR	0	-0.013	-0.022	25.865	0.003	0.003	0.000	0.000	0.000	0.000
27	A	1859	ARG	1	0.910	0.956	28.087	0.047	0.047	0.000	0.000	0.000	0.000
28	A	1860	VAL	0	-0.003	-0.007	30.828	0.000	0.000	0.000	0.000	0.000	0.000
29	A	1861	THR	0	0.017	0.014	34.255	0.001	0.001	0.000	0.000	0.000	0.000
30	A	1862	VAL	0	0.037	0.022	37.512	0.001	0.001	0.000	0.000	0.000	0.000
31	A	1863	HIS	0	0.044	0.044	40.256	0.000	0.000	0.000	0.000	0.000	0.000
32	A	1864	LYS	1	0.896	0.917	42.857	0.008	0.008	0.000	0.000	0.000	0.000
33	A	1865	THR	0	-0.063	-0.039	45.573	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	1866	PHE	0	0.019	-0.004	47.984	0.000	0.000	0.000	0.000	0.000	0.000
35	A	1867	GLU	-1	-0.812	-0.880	50.329	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	1868	GLY	0	-0.006	0.003	51.215	0.001	0.001	0.000	0.000	0.000	0.000
37	A	1869	ASN	0	-0.046	-0.017	47.856	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1870	VAL	0	-0.007	-0.014	43.529	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	1871	ALA	0	0.022	0.015	41.748	0.001	0.001	0.000	0.000	0.000	0.000
40	A	1872	THR	0	-0.027	-0.017	36.353	0.000	0.000	0.000	0.000	0.000	0.000
41	A	1873	LYS	1	0.884	0.947	37.654	0.016	0.016	0.000	0.000	0.000	0.000
42	A	1874	ALA	0	0.025	0.005	34.080	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1875	ILE	0	-0.044	-0.030	33.626	0.000	0.000	0.000	0.000	0.000	0.000
44	A	1876	ASN	0	0.010	-0.004	32.986	0.000	0.000	0.000	0.000	0.000	0.000
45	A	1877	GLY	0	0.042	0.027	29.118	0.004	0.004	0.000	0.000	0.000	0.000
46	A	1878	CYS	0	-0.035	-0.023	25.998	0.000	0.000	0.000	0.000	0.000	0.000
47	A	1879	ILE	0	-0.024	0.007	21.113	0.003	0.003	0.000	0.000	0.000	0.000
48	A	1880	PHE	0	-0.003	0.009	19.978	0.000	0.000	0.000	0.000	0.000	0.000
49	A	1881	THR	0	0.036	0.007	18.872	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	1882	LEU	0	-0.023	0.003	18.878	0.018	0.018	0.000	0.000	0.000	0.000
51	A	1883	ASN	0	0.070	0.041	17.888	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	1884	PRO	0	-0.008	0.003	14.915	0.031	0.031	0.000	0.000	0.000	0.000
53	A	1885	LYS	1	0.879	0.942	17.983	0.263	0.263	0.000	0.000	0.000	0.000
54	A	1886	THR	0	0.007	0.001	19.621	0.015	0.015	0.000	0.000	0.000	0.000
55	A	1887	GLY	0	0.073	0.042	21.898	0.017	0.017	0.000	0.000	0.000	0.000
56	A	1888	HIS	0	-0.074	-0.042	23.305	0.009	0.009	0.000	0.000	0.000	0.000
57	A	1889	LEU	0	0.014	0.008	22.565	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	1890	PHE	0	0.049	0.006	22.162	0.013	0.013	0.000	0.000	0.000	0.000
59	A	1891	LEU	0	0.030	0.007	24.472	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	1892	LYS	1	0.828	0.897	25.503	0.105	0.105	0.000	0.000	0.000	0.000
61	A	1893	ILE	0	0.027	0.007	27.152	0.002	0.002	0.000	0.000	0.000	0.000
62	A	1894	ILE	0	-0.054	-0.034	26.590	0.000	0.000	0.000	0.000	0.000	0.000
63	A	1895	HIS	0	0.103	0.072	30.088	0.004	0.004	0.000	0.000	0.000	0.000
64	A	1896	THR	0	-0.010	-0.012	33.318	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	1897	SER	0	-0.021	-0.023	35.148	0.001	0.001	0.000	0.000	0.000	0.000
66	A	1898	VAL	0	0.006	0.005	30.096	0.002	0.002	0.000	0.000	0.000	0.000
67	A	1899	TRP	0	-0.007	-0.016	27.203	0.002	0.002	0.000	0.000	0.000	0.000
68	A	1900	ALA	0	0.016	0.010	33.662	0.004	0.004	0.000	0.000	0.000	0.000
69	A	1901	GLY	0	0.007	0.011	36.755	0.000	0.000	0.000	0.000	0.000	0.000
70	A	1902	GLN	0	-0.033	-0.001	31.964	0.005	0.005	0.000	0.000	0.000	0.000
71	A	1903	LYS	1	0.912	0.943	32.312	0.018	0.018	0.000	0.000	0.000	0.000
72	A	1904	ARG	1	0.909	0.941	27.691	0.003	0.003	0.000	0.000	0.000	0.000
73	A	1905	LEU	0	0.065	0.041	28.040	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	1906	SER	0	0.059	0.025	25.458	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	1907	GLN	0	0.009	0.016	23.356	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	1908	LEU	0	0.015	0.009	23.399	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	1909	ALA	0	0.038	0.016	24.645	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	1910	LYS	1	0.877	0.945	18.005	0.023	0.023	0.000	0.000	0.000	0.000
79	A	1911	TRP	0	0.015	0.014	19.150	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	1912	LYS	1	0.805	0.890	22.012	0.075	0.075	0.000	0.000	0.000	0.000
81	A	1913	THR	0	0.013	-0.021	19.371	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	1914	ALA	0	-0.023	-0.004	18.146	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	1915	GLU	-1	-0.820	-0.888	19.377	-0.107	-0.107	0.000	0.000	0.000	0.000
84	A	1916	GLU	-1	-0.776	-0.883	22.567	-0.107	-0.107	0.000	0.000	0.000	0.000
85	A	1917	VAL	0	-0.009	0.001	17.057	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	1918	SER	0	0.015	-0.001	19.338	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	1919	ALA	0	-0.033	-0.018	20.328	0.000	0.000	0.000	0.000	0.000	0.000
88	A	1920	LEU	0	0.003	0.009	21.279	0.004	0.004	0.000	0.000	0.000	0.000
89	A	1921	VAL	0	0.021	0.018	17.722	0.003	0.003	0.000	0.000	0.000	0.000
90	A	1922	ARG	1	0.733	0.808	20.073	0.188	0.188	0.000	0.000	0.000	0.000
91	A	1923	SER	0	-0.096	-0.048	23.606	0.015	0.015	0.000	0.000	0.000	0.000
92	A	1924	LEU	0	-0.027	0.001	20.794	0.007	0.007	0.000	0.000	0.000	0.000
93	A	1925	PRO	0	0.018	0.014	24.400	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	1926	LYS	1	0.951	0.966	22.486	0.134	0.134	0.000	0.000	0.000	0.000
95	A	1927	GLU	-1	-0.953	-0.973	21.460	-0.169	-0.169	0.000	0.000	0.000	0.000
96	A	1928	GLU	-1	-0.925	-0.983	21.645	-0.170	-0.170	0.000	0.000	0.000	0.000
97	A	1929	GLN	0	-0.067	-0.033	18.780	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	1930	PRO	0	-0.042	-0.006	14.518	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	1931	LYS	1	0.878	0.904	11.570	0.461	0.461	0.000	0.000	0.000	0.000
100	A	1932	GLN	0	-0.030	-0.002	7.813	-0.218	-0.218	0.000	0.000	0.000	0.000
101	A	1933	ILE	0	0.030	0.015	10.658	0.127	0.127	0.000	0.000	0.000	0.000
102	A	1934	ILE	0	0.000	0.007	8.979	-0.098	-0.098	0.000	0.000	0.000	0.000
103	A	1935	VAL	0	0.008	0.005	10.403	0.143	0.143	0.000	0.000	0.000	0.000
104	A	1936	THR	0	-0.042	-0.034	11.644	0.012	0.012	0.000	0.000	0.000	0.000
105	A	1937	ARG	1	0.793	0.859	14.212	0.112	0.112	0.000	0.000	0.000	0.000
106	A	1938	LYS	1	0.899	0.922	9.037	-0.607	-0.607	0.000	0.000	0.000	0.000
107	A	1939	ALA	0	0.026	0.014	12.454	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	1940	MET	0	0.002	0.015	14.375	0.012	0.012	0.000	0.000	0.000	0.000
109	A	1941	LEU	0	0.018	0.017	8.147	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	1942	ASP	-1	-0.851	-0.924	11.751	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	1943	PRO	0	-0.079	-0.049	13.786	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	1944	LEU	0	0.041	0.006	13.450	0.009	0.009	0.000	0.000	0.000	0.000
113	A	1945	GLU	-1	-0.885	-0.944	9.902	-0.531	-0.531	0.000	0.000	0.000	0.000
114	A	1946	VAL	0	-0.030	-0.022	13.501	0.016	0.016	0.000	0.000	0.000	0.000
115	A	1947	HIS	0	-0.019	-0.010	16.932	0.007	0.007	0.000	0.000	0.000	0.000
116	A	1948	MET	0	-0.009	0.017	14.651	0.018	0.018	0.000	0.000	0.000	0.000
117	A	1949	LEU	0	0.019	0.026	14.581	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	1950	ASP	-1	-0.834	-0.871	16.473	-0.194	-0.194	0.000	0.000	0.000	0.000
119	A	1951	PHE	0	-0.042	-0.024	16.433	0.015	0.015	0.000	0.000	0.000	0.000
120	A	1952	PRO	0	0.045	0.025	13.280	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	1953	ASN	0	-0.087	-0.050	12.052	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	1954	ILE	0	-0.030	-0.005	12.401	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	1955	ALA	0	0.005	0.012	6.930	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1956	ILE	0	0.031	0.020	9.084	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	1957	ARG	1	0.721	0.817	4.029	2.896	3.210	0.000	-0.140	-0.175	0.000
126	A	1958	PRO	0	-0.005	0.000	4.656	0.249	0.362	-0.001	-0.017	-0.095	0.000
127	A	1959	THR	0	0.044	-0.005	6.994	-0.390	-0.390	0.000	0.000	0.000	0.000
128	A	1960	GLU	-1	-0.844	-0.905	8.149	0.885	0.885	0.000	0.000	0.000	0.000
129	A	1961	LEU	0	0.016	0.033	10.852	0.017	0.017	0.000	0.000	0.000	0.000
130	A	1962	ARG	1	0.799	0.874	11.992	-0.196	-0.196	0.000	0.000	0.000	0.000
131	A	1963	LEU	0	0.036	0.024	14.138	0.009	0.009	0.000	0.000	0.000	0.000
132	A	1964	PRO	0	-0.007	-0.002	17.659	0.015	0.015	0.000	0.000	0.000	0.000
133	A	1965	PHE	0	0.046	0.020	16.405	0.007	0.007	0.000	0.000	0.000	0.000
134	A	1966	SER	0	0.023	0.019	21.440	0.004	0.004	0.000	0.000	0.000	0.000
135	A	1967	ALA	0	0.002	0.014	23.460	0.007	0.007	0.000	0.000	0.000	0.000
136	A	1968	ALA	0	0.003	0.001	24.445	0.000	0.000	0.000	0.000	0.000	0.000
137	A	1969	MET	0	-0.040	-0.027	26.371	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1970	SER	0	0.008	0.011	29.133	0.003	0.003	0.000	0.000	0.000	0.000
139	A	1971	ILE	0	0.004	0.016	27.730	0.003	0.003	0.000	0.000	0.000	0.000
140	A	1972	ASP	-1	-0.794	-0.895	31.588	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	1973	LYS	1	0.817	0.890	34.228	0.054	0.054	0.000	0.000	0.000	0.000
142	A	1974	LEU	0	-0.019	0.002	27.959	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	1975	SER	0	0.004	-0.032	31.956	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1976	ASP	-1	-0.839	-0.897	33.493	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	1977	VAL	0	0.016	0.005	32.946	0.001	0.001	0.000	0.000	0.000	0.000
146	A	1978	VAL	0	-0.008	0.001	30.541	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1979	MET	0	-0.059	-0.031	33.791	0.002	0.002	0.000	0.000	0.000	0.000
148	A	1980	LYS	1	0.790	0.878	37.128	0.042	0.042	0.000	0.000	0.000	0.000
149	A	1981	ALA	0	-0.016	0.013	35.321	0.001	0.001	0.000	0.000	0.000	0.000
150	A	1982	THR	0	0.007	-0.008	37.308	0.003	0.003	0.000	0.000	0.000	0.000
151	A	1983	GLU	-1	-0.960	-0.974	37.362	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	1984	PRO	0	-0.058	-0.042	32.130	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	1985	GLN	0	0.024	0.023	32.341	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	1986	MET	0	-0.018	-0.005	24.967	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1987	VAL	0	-0.005	0.010	29.610	0.005	0.005	0.000	0.000	0.000	0.000
156	A	1988	LEU	0	-0.014	-0.010	26.468	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	1989	PHE	0	0.026	0.011	28.032	0.009	0.009	0.000	0.000	0.000	0.000
158	A	1990	ASN	0	0.004	0.003	26.746	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	1991	ILE	0	0.012	0.002	23.400	0.009	0.009	0.000	0.000	0.000	0.000
160	A	1992	TYR	0	-0.006	-0.012	20.588	0.004	0.004	0.000	0.000	0.000	0.000
161	A	1993	ASP	-1	-0.750	-0.864	27.560	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	1994	ASP	-1	-0.753	-0.887	30.719	-0.071	-0.071	0.000	0.000	0.000	0.000
163	A	1995	TRP	0	0.035	0.015	26.133	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	1996	LEU	0	-0.009	0.012	24.908	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1997	ASP	-1	-0.913	-0.938	28.879	-0.083	-0.083	0.000	0.000	0.000	0.000
166	A	1998	ARG	1	0.721	0.822	31.330	0.057	0.057	0.000	0.000	0.000	0.000
167	A	1999	ILE	0	-0.011	0.018	26.606	0.001	0.001	0.000	0.000	0.000	0.000
168	A	2000	SER	0	0.033	0.009	23.424	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	2001	SER	0	-0.016	-0.041	20.457	0.005	0.005	0.000	0.000	0.000	0.000
170	A	2002	TYR	0	-0.002	0.005	17.091	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	2003	THR	0	0.041	0.013	20.299	0.004	0.004	0.000	0.000	0.000	0.000
172	A	2004	ALA	0	0.037	0.023	23.586	0.008	0.008	0.000	0.000	0.000	0.000
173	A	2005	PHE	0	0.009	0.002	16.187	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	2006	SER	0	-0.013	-0.003	20.078	0.010	0.010	0.000	0.000	0.000	0.000
175	A	2007	ARG	1	0.859	0.936	21.817	0.077	0.077	0.000	0.000	0.000	0.000
176	A	2008	LEU	0	0.000	-0.001	21.342	0.007	0.007	0.000	0.000	0.000	0.000
177	A	2009	THR	0	-0.085	-0.066	18.616	0.011	0.011	0.000	0.000	0.000	0.000
178	A	2010	LEU	0	0.020	0.024	22.058	0.012	0.012	0.000	0.000	0.000	0.000
179	A	2011	LEU	0	0.020	0.016	24.786	0.009	0.009	0.000	0.000	0.000	0.000
180	A	2012	LEU	0	-0.005	-0.010	22.738	0.005	0.005	0.000	0.000	0.000	0.000
181	A	2013	ARG	1	0.794	0.871	19.264	0.028	0.028	0.000	0.000	0.000	0.000
182	A	2014	ALA	0	0.053	0.043	24.919	0.010	0.010	0.000	0.000	0.000	0.000
183	A	2015	LEU	0	-0.009	-0.009	28.301	0.005	0.005	0.000	0.000	0.000	0.000
184	A	2016	LYS	1	0.803	0.894	21.183	0.031	0.031	0.000	0.000	0.000	0.000
185	A	2017	THR	0	-0.101	-0.042	27.308	0.009	0.009	0.000	0.000	0.000	0.000
186	A	2018	ASN	0	-0.019	-0.022	29.194	0.002	0.002	0.000	0.000	0.000	0.000
187	A	2019	GLU	-1	-0.792	-0.867	32.035	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	2020	GLU	-1	-0.940	-0.957	33.261	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	2021	SER	0	0.020	-0.006	35.327	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	2022	ALA	0	0.005	-0.002	31.952	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	2023	LYS	1	0.793	0.870	33.864	0.032	0.032	0.000	0.000	0.000	0.000
192	A	2024	MET	0	0.011	0.002	36.229	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	2025	ILE	0	-0.013	0.011	34.414	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	2026	LEU	0	-0.053	-0.036	32.257	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	2027	LEU	0	-0.045	-0.028	36.657	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	2028	SER	0	-0.026	-0.010	40.275	0.002	0.002	0.000	0.000	0.000	0.000
197	A	2029	ASP	-1	-0.833	-0.904	42.611	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	2030	PRO	0	-0.025	-0.011	43.830	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	2031	THR	0	-0.110	-0.072	45.703	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	2032	ILE	0	-0.003	0.017	39.585	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	2033	THR	0	0.020	0.008	41.665	0.000	0.000	0.000	0.000	0.000	0.000
202	A	2034	ILE	0	-0.012	0.017	35.745	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	2035	LYS	1	0.897	0.960	37.728	0.057	0.057	0.000	0.000	0.000	0.000
204	A	2036	SER	0	-0.014	-0.024	38.856	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	2037	TYR	0	0.007	-0.006	35.909	0.001	0.001	0.000	0.000	0.000	0.000
206	A	2038	HIS	0	-0.043	0.006	34.434	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	2039	LEU	0	-0.045	-0.040	29.253	0.003	0.003	0.000	0.000	0.000	0.000
208	A	2040	TRP	0	-0.042	-0.026	27.393	0.006	0.006	0.000	0.000	0.000	0.000
209	A	2041	PRO	0	0.027	0.004	33.753	0.000	0.000	0.000	0.000	0.000	0.000
210	A	2042	SER	0	-0.069	-0.045	35.954	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	2043	PHE	0	-0.009	-0.007	35.079	0.002	0.002	0.000	0.000	0.000	0.000
212	A	2044	THR	0	0.042	0.004	36.798	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	2045	ASP	-1	-0.758	-0.871	33.936	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	2046	GLU	-1	-0.770	-0.868	34.836	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	2047	GLN	0	0.042	0.034	37.192	0.000	0.000	0.000	0.000	0.000	0.000
216	A	2048	TRP	0	-0.008	-0.008	31.411	0.000	0.000	0.000	0.000	0.000	0.000
217	A	2049	ILE	0	0.051	0.034	31.940	0.000	0.000	0.000	0.000	0.000	0.000
218	A	2050	THR	0	-0.002	0.006	33.017	0.004	0.004	0.000	0.000	0.000	0.000
219	A	2051	ILE	0	-0.011	-0.002	32.352	0.002	0.002	0.000	0.000	0.000	0.000
220	A	2052	GLU	-1	-0.809	-0.918	28.532	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	2053	SER	0	0.043	0.014	30.097	0.003	0.003	0.000	0.000	0.000	0.000
222	A	2054	GLN	0	0.006	0.003	32.140	0.002	0.002	0.000	0.000	0.000	0.000
223	A	2055	MET	0	-0.061	-0.018	29.033	0.004	0.004	0.000	0.000	0.000	0.000
224	A	2056	ARG	1	0.802	0.872	26.577	0.025	0.025	0.000	0.000	0.000	0.000
225	A	2057	ASP	-1	-0.880	-0.916	28.985	0.005	0.005	0.000	0.000	0.000	0.000
226	A	2058	LEU	0	-0.006	0.004	30.444	0.004	0.004	0.000	0.000	0.000	0.000
227	A	2059	ILE	0	-0.042	-0.031	25.231	0.004	0.004	0.000	0.000	0.000	0.000
228	A	2060	LEU	0	0.009	0.001	26.166	0.009	0.009	0.000	0.000	0.000	0.000
229	A	2061	THR	0	0.016	0.007	29.212	0.008	0.008	0.000	0.000	0.000	0.000
230	A	2062	GLU	-1	-0.802	-0.866	31.079	0.011	0.011	0.000	0.000	0.000	0.000
231	A	2063	TYR	0	-0.006	-0.010	22.626	0.007	0.007	0.000	0.000	0.000	0.000
232	A	2064	GLY	0	0.023	0.001	28.818	0.008	0.008	0.000	0.000	0.000	0.000
233	A	2065	ARG	1	0.805	0.882	31.654	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	2066	LYS	1	0.857	0.934	25.262	-0.059	-0.059	0.000	0.000	0.000	0.000
235	A	2067	TYR	0	-0.007	-0.018	24.340	0.005	0.005	0.000	0.000	0.000	0.000
236	A	2068	ASN	0	-0.098	-0.036	30.005	0.005	0.005	0.000	0.000	0.000	0.000
237	A	2069	VAL	0	0.037	0.031	28.434	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	2070	ASN	0	-0.018	-0.022	31.774	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	2071	ILE	0	0.053	0.017	29.543	0.004	0.004	0.000	0.000	0.000	0.000
240	A	2072	SER	0	-0.016	-0.003	30.120	0.000	0.000	0.000	0.000	0.000	0.000
241	A	2073	ALA	0	-0.028	-0.012	30.658	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	2074	LEU	0	-0.053	-0.001	24.922	0.006	0.006	0.000	0.000	0.000	0.000
243	A	2075	THR	0	0.000	-0.034	23.173	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	2076	GLN	0	0.029	-0.019	23.372	0.004	0.004	0.000	0.000	0.000	0.000
245	A	2077	THR	0	-0.018	-0.012	17.592	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	2078	GLU	-1	-0.813	-0.870	19.414	0.074	0.074	0.000	0.000	0.000	0.000
247	A	2079	ILE	0	0.042	0.031	21.233	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	2080	LYS	1	0.956	0.983	17.561	0.071	0.071	0.000	0.000	0.000	0.000
249	A	2081	ASP	-1	-0.811	-0.902	16.021	0.064	0.064	0.000	0.000	0.000	0.000
250	A	2082	ILE	0	-0.048	-0.008	17.986	0.000	0.000	0.000	0.000	0.000	0.000
251	A	2083	ILE	0	0.011	0.006	21.024	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	2084	LEU	0	-0.013	0.012	14.934	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	2085	GLY	0	-0.014	-0.014	17.192	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	2086	GLN	0	-0.055	-0.027	11.801	0.003	0.003	0.000	0.000	0.000	0.000
255	A	2148	SER	0	0.089	0.034	26.950	0.004	0.004	0.000	0.000	0.000	0.000
256	A	2149	LYS	1	0.991	0.976	28.859	0.101	0.101	0.000	0.000	0.000	0.000
257	A	2150	ASN	0	0.014	0.005	31.603	0.010	0.010	0.000	0.000	0.000	0.000
258	A	2151	GLU	-1	-0.804	-0.881	28.979	-0.097	-0.097	0.000	0.000	0.000	0.000
259	A	2152	TRP	0	-0.009	0.002	30.483	0.000	0.000	0.000	0.000	0.000	0.000
260	A	2153	ARG	1	0.950	0.972	32.037	0.076	0.076	0.000	0.000	0.000	0.000
261	A	2154	LYS	1	0.832	0.906	32.647	0.098	0.098	0.000	0.000	0.000	0.000
262	A	2155	SER	0	0.018	0.003	32.611	0.005	0.005	0.000	0.000	0.000	0.000
263	A	2156	ALA	0	0.021	0.004	34.783	0.004	0.004	0.000	0.000	0.000	0.000
264	A	2157	ILE	0	-0.027	-0.014	37.099	0.004	0.004	0.000	0.000	0.000	0.000
265	A	2158	ALA	0	-0.001	0.017	36.926	0.004	0.004	0.000	0.000	0.000	0.000
266	A	2159	ASN	0	0.046	0.009	35.373	0.002	0.002	0.000	0.000	0.000	0.000
267	A	2160	THR	0	-0.091	-0.049	39.350	0.004	0.004	0.000	0.000	0.000	0.000
268	A	2161	LEU	0	-0.010	-0.015	42.396	0.003	0.003	0.000	0.000	0.000	0.000
269	A	2162	LEU	0	0.001	0.016	38.612	0.002	0.002	0.000	0.000	0.000	0.000
270	A	2163	TYR	0	0.009	-0.004	43.091	0.003	0.003	0.000	0.000	0.000	0.000
271	A	2164	LEU	0	-0.047	-0.024	46.610	0.002	0.002	0.000	0.000	0.000	0.000
272	A	2165	ARG	1	0.913	0.958	39.157	0.052	0.052	0.000	0.000	0.000	0.000
273	A	2166	LEU	0	-0.021	-0.002	46.852	0.001	0.001	0.000	0.000	0.000	0.000
274	A	2167	LYS	1	0.887	0.944	49.275	0.033	0.033	0.000	0.000	0.000	0.000
275	A	2168	ASN	0	-0.028	-0.005	50.428	0.001	0.001	0.000	0.000	0.000	0.000
276	A	2169	ILE	0	-0.017	-0.002	48.897	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	2170	TYR	0	-0.006	0.004	48.022	0.002	0.002	0.000	0.000	0.000	0.000
278	A	2171	VAL	0	-0.028	-0.026	48.267	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	2172	SER	0	-0.024	-0.011	46.343	0.001	0.001	0.000	0.000	0.000	0.000
280	A	2173	ALA	0	-0.051	-0.041	48.485	0.001	0.001	0.000	0.000	0.000	0.000
281	A	2174	ASP	-1	-0.871	-0.919	48.695	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	2175	ASP	-1	-1.004	-0.991	51.349	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	2176	PHE	0	0.004	-0.019	50.029	0.000	0.000	0.000	0.000	0.000	0.000
284	A	2177	VAL	0	0.015	0.006	54.765	0.000	0.000	0.000	0.000	0.000	0.000
285	A	2178	GLU	-1	-0.972	-0.974	56.286	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	2179	GLU	-1	-0.861	-0.948	55.984	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	2180	GLN	0	0.007	0.021	50.254	0.000	0.000	0.000	0.000	0.000	0.000
288	A	2181	ASN	0	-0.026	-0.012	51.017	0.001	0.001	0.000	0.000	0.000	0.000
289	A	2182	VAL	0	0.013	0.004	52.501	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	2183	TYR	0	0.055	0.026	48.169	0.000	0.000	0.000	0.000	0.000	0.000
291	A	2184	VAL	0	-0.022	-0.014	51.649	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	2185	LEU	0	0.051	0.023	47.240	0.000	0.000	0.000	0.000	0.000	0.000
293	A	2186	PRO	0	0.021	0.011	50.929	0.000	0.000	0.000	0.000	0.000	0.000
294	A	2187	LYS	1	0.902	0.941	50.816	0.022	0.022	0.000	0.000	0.000	0.000
295	A	2188	ASN	0	-0.016	-0.029	50.827	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	2189	LEU	0	0.018	0.028	47.390	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	2190	LEU	0	0.057	0.032	45.352	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	2191	LYS	1	0.851	0.903	45.934	0.030	0.030	0.000	0.000	0.000	0.000
299	A	2192	LYS	1	0.903	0.969	44.352	0.037	0.037	0.000	0.000	0.000	0.000
300	A	2193	PHE	0	0.045	0.014	38.627	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	2194	ILE	0	0.010	0.007	41.416	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	2195	GLU	-1	-0.914	-0.943	41.662	-0.038	-0.038	0.000	0.000	0.000	0.000
303	A	2196	ILE	0	-0.067	-0.023	39.784	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	2197	SER	0	-0.011	-0.013	37.452	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	2198	ASP	-1	-0.726	-0.865	33.014	-0.079	-0.079	0.000	0.000	0.000	0.000
306	A	2199	VAL	0	-0.067	-0.034	34.304	0.003	0.003	0.000	0.000	0.000	0.000
307	A	2200	LYS	1	0.770	0.866	30.715	0.091	0.091	0.000	0.000	0.000	0.000
308	A	2201	ILE	0	-0.055	-0.028	28.391	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	2202	GLN	0	-0.021	-0.009	30.692	0.003	0.003	0.000	0.000	0.000	0.000
310	A	2203	VAL	0	-0.009	-0.004	31.942	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	2204	ALA	0	-0.002	-0.016	34.489	0.003	0.003	0.000	0.000	0.000	0.000
312	A	2205	ALA	0	-0.027	-0.003	36.285	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	2206	PHE	0	0.064	0.034	36.011	0.001	0.001	0.000	0.000	0.000	0.000
314	A	2207	ILE	0	-0.022	-0.008	40.786	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	2208	TYR	0	0.087	0.029	42.779	0.001	0.001	0.000	0.000	0.000	0.000
316	A	2209	GLY	0	0.041	0.003	47.363	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	2210	MET	0	-0.015	0.011	50.913	0.001	0.001	0.000	0.000	0.000	0.000
318	A	2211	SER	0	0.003	-0.005	54.069	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2212	ALA	0	0.023	0.019	57.174	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2213	LYS	1	0.926	0.935	60.979	0.008	0.008	0.000	0.000	0.000	0.000
321	A	2214	ASP	-1	-0.956	-0.983	64.230	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	2215	HIS	0	0.084	0.045	60.488	0.000	0.000	0.000	0.000	0.000	0.000
323	A	2216	PRO	0	-0.009	-0.003	57.636	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	2217	LYS	1	0.848	0.916	55.457	0.008	0.008	0.000	0.000	0.000	0.000
325	A	2218	VAL	0	0.013	0.026	55.182	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	2219	LYS	1	0.789	0.899	51.409	0.011	0.011	0.000	0.000	0.000	0.000
327	A	2220	GLU	-1	-0.846	-0.911	52.432	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	2221	ILE	0	-0.001	0.001	47.258	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2222	LYS	1	0.782	0.870	50.506	0.015	0.015	0.000	0.000	0.000	0.000
330	A	2223	THR	0	0.003	-0.018	46.680	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2224	VAL	0	-0.018	0.005	42.852	0.000	0.000	0.000	0.000	0.000	0.000
332	A	2225	VAL	0	0.018	0.004	41.190	0.000	0.000	0.000	0.000	0.000	0.000
333	A	2226	LEU	0	-0.011	-0.003	37.706	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	2227	VAL	0	0.038	0.015	34.990	0.001	0.001	0.000	0.000	0.000	0.000
335	A	2228	PRO	0	-0.020	-0.003	32.650	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	2229	GLN	0	-0.001	0.007	30.548	0.001	0.001	0.000	0.000	0.000	0.000
337	A	2230	LEU	0	-0.048	-0.002	23.621	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	2231	GLY	0	0.042	0.026	27.407	0.002	0.002	0.000	0.000	0.000	0.000
339	A	2232	HIS	0	-0.016	-0.027	22.166	-0.017	-0.017	0.000	0.000	0.000	0.000
340	A	2233	VAL	0	-0.001	-0.002	26.459	0.007	0.007	0.000	0.000	0.000	0.000
341	A	2234	GLY	0	0.053	0.031	27.220	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	2235	SER	0	0.011	0.012	25.247	0.003	0.003	0.000	0.000	0.000	0.000
343	A	2236	VAL	0	-0.005	-0.012	28.446	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	2237	GLN	0	0.049	0.042	23.008	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	2238	ILE	0	0.015	0.006	27.952	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	2239	SER	0	-0.018	-0.026	30.911	0.003	0.003	0.000	0.000	0.000	0.000
347	A	2240	ASN	0	-0.025	-0.028	31.619	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2241	ILE	0	-0.008	-0.003	34.467	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	2242	PRO	0	-0.045	-0.001	38.237	0.001	0.001	0.000	0.000	0.000	0.000
350	A	2243	ASP	-1	-0.841	-0.925	40.020	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	2244	ILE	0	-0.054	-0.041	42.849	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	2245	GLY	0	0.009	0.012	45.976	0.000	0.000	0.000	0.000	0.000	0.000
353	A	2246	ASP	-1	-0.919	-0.958	46.762	-0.017	-0.017	0.000	0.000	0.000	0.000
354	A	2247	LEU	0	-0.080	-0.030	46.240	0.000	0.000	0.000	0.000	0.000	0.000
355	A	2248	PRO	0	-0.003	0.005	50.299	0.001	0.001	0.000	0.000	0.000	0.000
356	A	2249	ASP	-1	-0.935	-0.983	52.808	-0.016	-0.016	0.000	0.000	0.000	0.000
357	A	2250	THR	0	-0.027	-0.018	48.965	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2251	GLU	-1	-0.894	-0.941	51.790	-0.009	-0.009	0.000	0.000	0.000	0.000
359	A	2252	GLY	0	-0.033	-0.019	54.140	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2253	LEU	0	-0.073	-0.021	49.531	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2254	GLU	-1	-0.831	-0.899	49.391	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	2255	LEU	0	0.001	-0.004	41.520	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	2256	LEU	0	-0.020	-0.017	45.882	0.001	0.001	0.000	0.000	0.000	0.000
364	A	2257	GLY	0	0.042	0.035	41.873	0.001	0.001	0.000	0.000	0.000	0.000
365	A	2258	TRP	0	-0.045	-0.033	33.731	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	2259	ILE	0	-0.017	0.009	39.747	0.001	0.001	0.000	0.000	0.000	0.000
367	A	2260	HIS	1	0.767	0.859	35.736	0.037	0.037	0.000	0.000	0.000	0.000
368	A	2261	THR	0	0.025	0.014	35.889	0.001	0.001	0.000	0.000	0.000	0.000
369	A	2262	GLN	0	-0.051	-0.021	34.257	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	2263	THR	0	-0.016	-0.023	31.968	0.003	0.003	0.000	0.000	0.000	0.000
371	A	2264	GLU	-1	-0.902	-0.957	31.565	-0.059	-0.059	0.000	0.000	0.000	0.000
372	A	2265	GLU	-1	-0.897	-0.948	35.225	-0.039	-0.039	0.000	0.000	0.000	0.000
373	A	2266	LEU	0	-0.032	-0.001	34.470	0.002	0.002	0.000	0.000	0.000	0.000
374	A	2267	LYS	1	0.830	0.893	39.138	0.027	0.027	0.000	0.000	0.000	0.000
375	A	2268	PHE	0	0.032	0.007	35.908	0.002	0.002	0.000	0.000	0.000	0.000
376	A	2269	MET	0	-0.036	-0.004	36.398	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	2270	ALA	0	0.064	0.012	32.345	0.001	0.001	0.000	0.000	0.000	0.000
378	A	2271	ALA	0	0.026	0.009	29.195	0.001	0.001	0.000	0.000	0.000	0.000
379	A	2272	SER	0	-0.024	-0.035	28.603	0.002	0.002	0.000	0.000	0.000	0.000
380	A	2273	GLU	-1	-0.777	-0.836	29.881	-0.036	-0.036	0.000	0.000	0.000	0.000
381	A	2274	VAL	0	0.051	0.026	32.835	0.002	0.002	0.000	0.000	0.000	0.000
382	A	2275	ALA	0	0.034	0.036	28.631	0.003	0.003	0.000	0.000	0.000	0.000
383	A	2276	THR	0	-0.070	-0.052	30.607	0.001	0.001	0.000	0.000	0.000	0.000
384	A	2277	HIS	0	0.032	0.011	31.696	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	2278	SER	0	0.034	-0.010	32.503	0.003	0.003	0.000	0.000	0.000	0.000
386	A	2279	LYS	1	0.846	0.920	29.177	0.036	0.036	0.000	0.000	0.000	0.000
387	A	2280	LEU	0	-0.069	-0.017	32.314	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2281	PHE	0	0.011	-0.018	35.425	0.001	0.001	0.000	0.000	0.000	0.000
389	A	2282	ALA	0	0.044	0.038	35.954	0.002	0.002	0.000	0.000	0.000	0.000
390	A	2283	ASP	-1	-0.912	-0.939	35.735	0.002	0.002	0.000	0.000	0.000	0.000
391	A	2284	LYS	1	0.807	0.891	38.288	0.006	0.006	0.000	0.000	0.000	0.000
392	A	2285	LYS	1	0.855	0.929	41.371	0.012	0.012	0.000	0.000	0.000	0.000
393	A	2286	ARG	1	0.862	0.922	38.722	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2287	ASP	-1	-0.868	-0.927	42.889	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	2288	CYS	0	-0.076	-0.025	41.957	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	2289	ILE	0	-0.037	-0.021	42.913	0.000	0.000	0.000	0.000	0.000	0.000
397	A	2290	ASP	-1	-0.799	-0.888	37.417	-0.033	-0.033	0.000	0.000	0.000	0.000
398	A	2291	ILE	0	-0.051	-0.030	40.681	0.001	0.001	0.000	0.000	0.000	0.000
399	A	2292	SER	0	0.047	0.006	38.005	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	2293	ILE	0	-0.068	-0.048	39.520	0.002	0.002	0.000	0.000	0.000	0.000
401	A	2294	PHE	0	0.071	0.047	38.202	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	2295	SER	0	0.011	-0.006	39.487	0.002	0.002	0.000	0.000	0.000	0.000
403	A	2296	THR	0	0.012	0.014	39.566	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	2297	PRO	0	-0.036	-0.035	40.677	0.002	0.002	0.000	0.000	0.000	0.000
405	A	2298	GLY	0	0.025	0.018	43.598	0.001	0.001	0.000	0.000	0.000	0.000
406	A	2299	SER	0	-0.026	-0.007	45.642	0.002	0.002	0.000	0.000	0.000	0.000
407	A	2300	VAL	0	-0.024	-0.013	43.741	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	2301	SER	0	-0.050	-0.038	43.885	0.002	0.002	0.000	0.000	0.000	0.000
409	A	2302	LEU	0	-0.016	0.005	43.417	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	2303	SER	0	0.055	0.022	42.641	0.002	0.002	0.000	0.000	0.000	0.000
411	A	2304	ALA	0	-0.020	-0.006	43.852	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	2305	TYR	0	0.029	0.020	39.970	0.001	0.001	0.000	0.000	0.000	0.000
413	A	2306	ASN	0	0.006	0.004	42.661	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2307	LEU	0	-0.006	-0.008	36.355	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	2308	THR	0	0.011	0.003	40.307	0.002	0.002	0.000	0.000	0.000	0.000
416	A	2309	ASP	-1	-0.814	-0.903	39.798	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	2310	GLU	-1	-0.891	-0.950	38.536	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	2311	GLY	0	0.040	0.014	36.301	0.000	0.000	0.000	0.000	0.000	0.000
419	A	2312	TYR	0	-0.049	-0.043	35.038	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	2313	GLN	0	-0.105	-0.050	33.410	0.001	0.001	0.000	0.000	0.000	0.000
421	A	2314	TRP	0	0.036	0.014	29.109	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	2315	GLY	0	0.026	0.001	30.653	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	2316	GLU	-1	-0.887	-0.938	29.824	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	2317	GLU	-1	-0.964	-0.969	28.551	0.012	0.012	0.000	0.000	0.000	0.000
425	A	2318	ASN	0	-0.033	-0.026	26.022	0.001	0.001	0.000	0.000	0.000	0.000
426	A	2319	LYS	1	0.818	0.911	25.525	-0.003	-0.003	0.000	0.000	0.000	0.000
427	A	2320	ASP	-1	-0.924	-0.965	21.735	-0.033	-0.033	0.000	0.000	0.000	0.000
428	A	2321	ILE	0	-0.044	-0.004	21.792	-0.011	-0.011	0.000	0.000	0.000	0.000
429	A	2322	MET	0	-0.058	-0.034	21.384	-0.011	-0.011	0.000	0.000	0.000	0.000
430	A	2323	ASN	0	0.082	0.040	23.477	0.010	0.010	0.000	0.000	0.000	0.000
431	A	2324	VAL	0	-0.037	-0.010	24.065	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	2325	LEU	0	-0.076	-0.054	21.670	0.003	0.003	0.000	0.000	0.000	0.000
433	A	2326	SER	0	0.016	0.023	24.761	0.006	0.006	0.000	0.000	0.000	0.000
434	A	2327	GLU	-1	-0.799	-0.877	27.282	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	2328	GLY	0	0.037	0.013	29.153	0.002	0.002	0.000	0.000	0.000	0.000
436	A	2329	PHE	0	-0.074	-0.021	31.313	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	2330	GLU	-1	-0.864	-0.936	33.059	-0.008	-0.008	0.000	0.000	0.000	0.000
438	A	2331	PRO	0	-0.029	-0.006	36.810	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	2332	THR	0	0.036	0.006	38.742	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	2333	PHE	0	0.001	0.016	33.803	0.001	0.001	0.000	0.000	0.000	0.000
441	A	2334	SER	0	-0.044	0.000	39.254	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	2335	THR	0	0.047	0.020	41.080	0.001	0.001	0.000	0.000	0.000	0.000
443	A	2336	HIS	0	0.020	0.028	44.781	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	2337	ALA	0	-0.022	-0.006	46.635	0.002	0.002	0.000	0.000	0.000	0.000
445	A	2338	GLN	0	0.010	0.013	48.520	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	2339	LEU	0	-0.007	-0.004	46.836	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2340	LEU	0	0.000	-0.003	50.853	0.000	0.000	0.000	0.000	0.000	0.000
448	A	2341	LEU	0	0.008	0.013	50.242	0.000	0.000	0.000	0.000	0.000	0.000
449	A	2342	SER	0	0.014	-0.021	53.059	0.001	0.001	0.000	0.000	0.000	0.000
450	A	2343	ASP	-1	-0.800	-0.890	55.340	-0.021	-0.021	0.000	0.000	0.000	0.000
451	A	2344	ARG	1	0.808	0.905	57.096	0.018	0.018	0.000	0.000	0.000	0.000
452	A	2345	ILE	0	0.007	0.018	54.958	0.001	0.001	0.000	0.000	0.000	0.000
453	A	2346	THR	0	-0.028	-0.019	54.849	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	2347	GLY	0	0.046	0.023	51.910	0.001	0.001	0.000	0.000	0.000	0.000
455	A	2348	ASN	0	-0.039	0.002	50.293	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	2349	PHE	0	0.022	0.004	43.900	0.000	0.000	0.000	0.000	0.000	0.000
457	A	2350	ILE	0	0.039	0.030	43.704	0.000	0.000	0.000	0.000	0.000	0.000
458	A	2351	ILE	0	-0.035	-0.011	41.648	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	2352	PRO	0	0.070	0.027	37.460	0.002	0.002	0.000	0.000	0.000	0.000
460	A	2353	SER	0	-0.018	-0.021	40.093	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	2354	GLY	0	0.019	0.013	38.988	0.001	0.001	0.000	0.000	0.000	0.000
462	A	2355	ASN	0	-0.047	-0.021	39.161	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	2356	VAL	0	-0.023	-0.005	34.473	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	2357	TRP	0	0.005	-0.016	34.480	0.001	0.001	0.000	0.000	0.000	0.000
465	A	2358	ASN	0	0.021	0.019	31.220	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	2359	TYR	0	-0.009	-0.010	28.275	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	2360	THR	0	-0.003	-0.014	26.475	-0.007	-0.007	0.000	0.000	0.000	0.000
468	A	2361	PHE	0	-0.072	-0.030	25.557	-0.012	-0.012	0.000	0.000	0.000	0.000
469	A	2362	MET	0	-0.054	-0.030	26.555	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	2363	GLY	0	0.072	0.043	23.603	0.005	0.005	0.000	0.000	0.000	0.000
471	A	2364	THR	0	-0.055	-0.036	20.967	0.004	0.004	0.000	0.000	0.000	0.000
472	A	2365	ALA	0	-0.015	-0.005	23.402	0.006	0.006	0.000	0.000	0.000	0.000
473	A	2366	PHE	0	-0.020	-0.001	25.862	0.006	0.006	0.000	0.000	0.000	0.000
474	A	2367	ASN	0	0.033	0.023	26.153	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	2368	GLN	0	-0.013	-0.002	26.662	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	2369	GLU	-1	-0.822	-0.903	27.719	-0.024	-0.024	0.000	0.000	0.000	0.000
477	A	2370	GLY	0	-0.052	-0.023	30.496	0.003	0.003	0.000	0.000	0.000	0.000
478	A	2371	ASP	-1	-0.905	-0.944	32.615	-0.017	-0.017	0.000	0.000	0.000	0.000
479	A	2372	TYR	0	-0.105	-0.079	30.739	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	2373	ASN	0	0.065	0.046	37.378	0.002	0.002	0.000	0.000	0.000	0.000
481	A	2374	PHE	0	0.030	0.004	37.882	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	2375	LYS	1	0.855	0.925	42.993	0.032	0.032	0.000	0.000	0.000	0.000
483	A	2376	TYR	0	0.001	-0.006	45.657	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	2377	GLY	0	-0.032	-0.023	47.026	0.000	0.000	0.000	0.000	0.000	0.000
485	A	2378	ILE	0	-0.022	-0.012	46.497	0.000	0.000	0.000	0.000	0.000	0.000
486	A	2379	PRO	0	0.017	0.028	41.536	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	2380	LEU	0	-0.015	-0.013	39.528	0.000	0.000	0.000	0.000	0.000	0.000
488	A	2381	GLU	-1	-0.771	-0.890	39.013	-0.050	-0.050	0.000	0.000	0.000	0.000
489	A	2382	PHE	0	0.042	0.034	30.122	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	2383	TYR	0	-0.047	-0.030	31.047	-0.006	-0.006	0.000	0.000	0.000	0.000
491	A	2384	ASN	0	-0.006	-0.012	35.353	0.000	0.000	0.000	0.000	0.000	0.000
492	A	2385	GLU	-1	-0.832	-0.911	35.787	-0.072	-0.072	0.000	0.000	0.000	0.000
493	A	2386	MET	0	-0.052	-0.018	35.955	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	2387	HIS	0	0.061	0.027	32.817	0.002	0.002	0.000	0.000	0.000	0.000
495	A	2388	ARG	1	0.813	0.910	30.482	0.065	0.065	0.000	0.000	0.000	0.000
496	A	2389	PRO	0	-0.005	0.005	26.416	0.004	0.004	0.000	0.000	0.000	0.000
497	A	2390	VAL	0	-0.036	-0.023	28.628	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1833:GLY)