FMO DATABASE

FMODB ID: QYL5Y

Calculation Name: 5FBY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FBY

Chain ID: A

ChEMBL ID:

UniProt ID: G0SHM3

Base Structure: X-ray

Registration Date: 2023-06-22

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	493
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9719590.18007
FMO2-HF: Nuclear repulsion	9526576.588646
FMO2-HF: Total energy	-193013.591424
FMO2-MP2: Total energy	-193577.378107

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:1683:LEU)

Summations of interaction energy for fragment #1(A:1683:LEU)

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.
-7.4	-4.291	1.054	-1.831	-2.331	-0.011

Interaction energy analysis for fragmet #1(A:1683:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.014

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	1685	ALA	0	0.006	0.018	2.576	-2.725	0.113	1.055	-1.788	-2.105	-0.011
4	A	1686	SER	0	0.011	-0.015	4.726	0.630	0.693	-0.001	-0.005	-0.057	0.000
5	A	1687	ALA	0	0.038	0.007	7.405	0.343	0.343	0.000	0.000	0.000	0.000
6	A	1688	PRO	0	0.049	0.052	9.170	-0.185	-0.185	0.000	0.000	0.000	0.000
7	A	1689	ARG	1	0.860	0.910	10.265	0.775	0.775	0.000	0.000	0.000	0.000
8	A	1690	ARG	1	0.966	0.980	8.797	0.133	0.133	0.000	0.000	0.000	0.000
9	A	1691	SER	0	0.054	0.033	5.561	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	1692	SER	0	-0.009	-0.005	7.539	0.202	0.202	0.000	0.000	0.000	0.000
11	A	1693	LEU	0	0.079	0.041	6.995	0.000	0.000	0.000	0.000	0.000	0.000
12	A	1694	GLY	0	0.001	0.007	10.170	0.029	0.029	0.000	0.000	0.000	0.000
13	A	1695	PHE	0	0.038	0.014	11.102	0.015	0.015	0.000	0.000	0.000	0.000
14	A	1696	THR	0	0.003	-0.016	6.690	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	1697	LEU	0	-0.025	-0.011	10.047	0.021	0.021	0.000	0.000	0.000	0.000
16	A	1698	ASP	-1	-0.863	-0.931	11.794	0.063	0.063	0.000	0.000	0.000	0.000
17	A	1699	LEU	0	0.020	0.019	10.096	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	1700	HIS	0	0.051	0.016	6.960	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	1701	ARG	1	0.835	0.922	12.539	-0.151	-0.151	0.000	0.000	0.000	0.000
20	A	1702	ILE	0	0.006	0.004	16.046	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	1703	GLN	0	-0.003	-0.032	13.343	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	1704	ARG	1	0.808	0.864	15.668	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	1705	ASP	-1	-0.818	-0.869	17.235	0.114	0.114	0.000	0.000	0.000	0.000
24	A	1706	TYR	0	-0.071	-0.043	19.946	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	1707	ILE	0	0.012	0.022	17.396	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	1708	ASP	-1	-0.784	-0.895	16.672	0.021	0.021	0.000	0.000	0.000	0.000
27	A	1709	LEU	0	-0.038	-0.004	19.758	0.005	0.005	0.000	0.000	0.000	0.000
28	A	1710	VAL	0	-0.043	-0.018	21.899	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	1711	PRO	0	-0.023	-0.016	22.927	0.003	0.003	0.000	0.000	0.000	0.000
30	A	1712	LYS	1	0.919	0.951	18.960	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	1713	HIS	0	0.018	0.026	21.737	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	1714	TRP	0	-0.038	-0.028	24.163	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	1715	HIS	0	0.017	0.030	19.884	0.006	0.006	0.000	0.000	0.000	0.000
34	A	1716	VAL	0	-0.016	-0.012	20.342	0.011	0.011	0.000	0.000	0.000	0.000
35	A	1717	ILE	0	0.013	0.008	19.651	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	1718	SER	0	-0.044	-0.011	19.508	0.021	0.021	0.000	0.000	0.000	0.000
37	A	1719	LEU	0	0.010	0.013	20.611	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	1720	SER	0	-0.009	-0.028	21.589	0.022	0.022	0.000	0.000	0.000	0.000
39	A	1721	LEU	0	0.010	0.014	23.562	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	1722	SER	0	-0.032	-0.030	22.228	0.013	0.013	0.000	0.000	0.000	0.000
41	A	1723	ASP	-1	-0.849	-0.941	22.486	-0.156	-0.156	0.000	0.000	0.000	0.000
42	A	1724	GLY	0	-0.026	-0.005	25.524	0.013	0.013	0.000	0.000	0.000	0.000
43	A	1725	GLY	0	-0.044	-0.017	26.902	0.005	0.005	0.000	0.000	0.000	0.000
44	A	1726	HIS	0	0.025	0.017	25.450	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	1727	ASP	-1	-0.788	-0.881	21.396	-0.271	-0.271	0.000	0.000	0.000	0.000
46	A	1728	LEU	0	0.001	0.018	22.567	0.019	0.019	0.000	0.000	0.000	0.000
47	A	1729	CYS	0	-0.052	-0.022	19.362	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	1730	ILE	0	0.023	0.008	18.275	0.034	0.034	0.000	0.000	0.000	0.000
49	A	1731	THR	0	-0.013	-0.020	14.186	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	1732	ARG	1	0.800	0.909	15.485	0.297	0.297	0.000	0.000	0.000	0.000
51	A	1733	LEU	0	0.000	-0.014	14.632	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	1734	GLN	0	0.074	0.021	15.975	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	1735	ALA	0	-0.001	0.023	16.172	0.007	0.007	0.000	0.000	0.000	0.000
54	A	1736	GLY	0	-0.010	-0.016	15.646	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	1737	GLN	0	-0.020	-0.001	13.333	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	1738	ALA	0	0.027	0.019	8.157	0.055	0.055	0.000	0.000	0.000	0.000
57	A	1739	PRO	0	-0.022	-0.016	9.849	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	1740	PHE	0	0.023	0.026	9.746	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	1741	VAL	0	-0.017	-0.004	11.064	0.076	0.076	0.000	0.000	0.000	0.000
60	A	1742	LEU	0	-0.004	0.016	12.282	-0.105	-0.105	0.000	0.000	0.000	0.000
61	A	1743	ARG	1	0.776	0.873	15.051	0.309	0.309	0.000	0.000	0.000	0.000
62	A	1744	LEU	0	0.025	0.020	17.751	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	1745	PRO	0	0.021	0.011	19.789	0.033	0.033	0.000	0.000	0.000	0.000
64	A	1746	LEU	0	-0.023	-0.024	23.009	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	1747	GLU	-1	-0.916	-0.969	26.221	-0.169	-0.169	0.000	0.000	0.000	0.000
66	A	1748	ARG	1	0.691	0.820	21.848	0.328	0.328	0.000	0.000	0.000	0.000
67	A	1749	ALA	0	0.026	0.036	25.322	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	1761	VAL	0	0.003	-0.010	32.818	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	1762	PHE	0	-0.008	0.000	31.778	0.011	0.011	0.000	0.000	0.000	0.000
70	A	1763	ASP	-1	-0.705	-0.830	30.704	-0.143	-0.143	0.000	0.000	0.000	0.000
71	A	1764	PHE	0	0.058	0.013	29.368	0.010	0.010	0.000	0.000	0.000	0.000
72	A	1765	HIS	0	-0.061	-0.028	31.391	0.008	0.008	0.000	0.000	0.000	0.000
73	A	1766	THR	0	-0.012	-0.031	34.839	0.010	0.010	0.000	0.000	0.000	0.000
74	A	1767	GLY	0	0.008	0.008	34.009	0.004	0.004	0.000	0.000	0.000	0.000
75	A	1768	ARG	1	0.777	0.866	33.773	0.101	0.101	0.000	0.000	0.000	0.000
76	A	1769	ALA	0	-0.015	-0.008	36.007	0.007	0.007	0.000	0.000	0.000	0.000
77	A	1770	GLU	-1	-0.694	-0.828	38.898	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	1771	LEU	0	-0.014	0.004	35.244	0.004	0.004	0.000	0.000	0.000	0.000
79	A	1772	LEU	0	-0.046	-0.038	38.270	0.005	0.005	0.000	0.000	0.000	0.000
80	A	1773	GLU	-1	-0.891	-0.911	41.302	-0.066	-0.066	0.000	0.000	0.000	0.000
81	A	1774	ILE	0	0.071	0.041	40.729	0.005	0.005	0.000	0.000	0.000	0.000
82	A	1775	ILE	0	-0.017	-0.003	39.252	0.005	0.005	0.000	0.000	0.000	0.000
83	A	1776	LYS	1	0.763	0.866	43.678	0.071	0.071	0.000	0.000	0.000	0.000
84	A	1777	GLU	-1	-0.830	-0.897	46.797	-0.067	-0.067	0.000	0.000	0.000	0.000
85	A	1778	ILE	0	0.027	0.016	43.344	0.003	0.003	0.000	0.000	0.000	0.000
86	A	1779	ASN	0	0.054	0.027	45.768	0.001	0.001	0.000	0.000	0.000	0.000
87	A	1780	ARG	1	0.850	0.899	48.755	0.048	0.048	0.000	0.000	0.000	0.000
88	A	1781	THR	0	0.012	0.006	50.374	0.002	0.002	0.000	0.000	0.000	0.000
89	A	1782	CYS	0	-0.095	-0.019	49.276	0.002	0.002	0.000	0.000	0.000	0.000
90	A	1783	HIS	0	-0.061	-0.022	50.552	0.003	0.003	0.000	0.000	0.000	0.000
91	A	1784	ASP	-1	-0.758	-0.846	54.843	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	1785	SER	0	-0.041	-0.034	55.016	0.000	0.000	0.000	0.000	0.000	0.000
93	A	1786	ARG	1	0.815	0.880	57.551	0.035	0.035	0.000	0.000	0.000	0.000
94	A	1787	ASP	-1	-0.867	-0.928	60.500	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	1788	MET	0	0.016	-0.003	58.396	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1789	ALA	0	-0.074	-0.039	61.504	0.000	0.000	0.000	0.000	0.000	0.000
97	A	1790	ALA	0	-0.041	-0.012	63.109	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1791	LYS	1	0.806	0.894	62.377	0.040	0.040	0.000	0.000	0.000	0.000
99	A	1792	GLY	0	-0.011	0.013	65.769	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1793	GLU	-1	-0.808	-0.895	61.971	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	1794	ARG	1	0.921	0.944	60.320	0.037	0.037	0.000	0.000	0.000	0.000
102	A	1795	GLU	-1	-0.921	-0.955	58.943	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	1796	LYS	1	0.898	0.937	56.709	0.050	0.050	0.000	0.000	0.000	0.000
104	A	1797	TRP	0	-0.001	-0.011	54.357	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	1798	TRP	0	-0.065	-0.027	52.157	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1799	ALA	0	0.060	0.023	53.125	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	1800	GLU	-1	-0.866	-0.917	52.504	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	1801	ARG	1	0.897	0.939	48.574	0.055	0.055	0.000	0.000	0.000	0.000
109	A	1802	GLU	-1	-0.923	-0.971	48.480	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	1803	ALA	0	-0.005	-0.005	47.898	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	1804	LEU	0	-0.014	-0.007	46.214	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	1805	ASP	-1	-0.831	-0.905	44.236	-0.084	-0.084	0.000	0.000	0.000	0.000
113	A	1806	GLN	0	-0.019	-0.026	42.860	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	1807	ARG	1	0.784	0.838	42.366	0.076	0.076	0.000	0.000	0.000	0.000
115	A	1808	LEU	0	-0.017	-0.004	38.245	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	1809	LYS	1	0.888	0.938	38.383	0.103	0.103	0.000	0.000	0.000	0.000
117	A	1810	GLU	-1	-0.871	-0.934	37.678	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	1811	LEU	0	0.003	0.020	35.854	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	1812	LEU	0	-0.041	-0.026	33.669	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	1813	MET	0	0.027	0.022	32.859	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	1814	ASN	0	-0.020	-0.010	32.736	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	1815	ILE	0	-0.015	0.001	29.453	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	1816	GLU	-1	-0.783	-0.898	27.739	-0.205	-0.205	0.000	0.000	0.000	0.000
124	A	1817	HIS	0	-0.065	-0.042	27.747	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	1818	VAL	0	0.033	0.017	28.084	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	1819	TRP	0	-0.078	-0.042	26.447	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	1820	LEU	0	-0.044	-0.022	23.456	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	1821	GLY	0	0.067	0.047	23.047	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	1822	GLY	0	0.036	-0.004	21.849	0.009	0.009	0.000	0.000	0.000	0.000
130	A	1823	PHE	0	-0.029	-0.023	16.147	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	1824	ARG	1	0.760	0.874	20.307	0.249	0.249	0.000	0.000	0.000	0.000
132	A	1825	GLY	0	0.051	0.040	20.439	0.019	0.019	0.000	0.000	0.000	0.000
133	A	1826	VAL	0	-0.038	-0.024	16.834	0.004	0.004	0.000	0.000	0.000	0.000
134	A	1827	PHE	0	-0.024	-0.034	19.063	0.022	0.022	0.000	0.000	0.000	0.000
135	A	1828	SER	0	-0.008	-0.002	21.493	0.036	0.036	0.000	0.000	0.000	0.000
136	A	1829	GLN	0	-0.027	-0.037	21.978	0.001	0.001	0.000	0.000	0.000	0.000
137	A	1830	HIS	0	-0.040	0.006	19.479	0.043	0.043	0.000	0.000	0.000	0.000
138	A	1831	GLY	0	-0.006	-0.003	22.086	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	1832	ARG	1	0.839	0.911	13.598	0.387	0.387	0.000	0.000	0.000	0.000
140	A	1833	ARG	1	0.869	0.917	19.482	0.175	0.175	0.000	0.000	0.000	0.000
141	A	1834	PRO	0	0.016	0.014	15.743	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	1835	GLU	-1	-0.882	-0.935	17.210	-0.128	-0.128	0.000	0.000	0.000	0.000
143	A	1836	LEU	0	-0.018	0.015	19.578	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	1837	LEU	0	-0.025	-0.011	14.081	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	1838	GLU	-1	-0.947	-0.982	13.466	-0.308	-0.308	0.000	0.000	0.000	0.000
146	A	1839	LYS	1	0.805	0.879	15.692	0.172	0.172	0.000	0.000	0.000	0.000
147	A	1840	PHE	0	0.023	0.007	17.053	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	1841	ARG	1	0.763	0.866	8.914	1.357	1.357	0.000	0.000	0.000	0.000
149	A	1842	ALA	0	-0.016	-0.002	15.116	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	1843	MET	0	-0.043	-0.005	16.247	0.009	0.009	0.000	0.000	0.000	0.000
151	A	1844	PHE	0	0.031	0.015	14.645	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	1845	GLU	-1	-0.841	-0.931	10.363	-1.280	-1.280	0.000	0.000	0.000	0.000
153	A	1846	GLY	0	0.023	0.020	14.533	0.012	0.012	0.000	0.000	0.000	0.000
154	A	1847	VAL	0	-0.019	-0.012	17.670	0.035	0.035	0.000	0.000	0.000	0.000
155	A	1848	LEU	0	-0.025	-0.018	12.920	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	1849	ASP	-1	-0.885	-0.945	14.818	-0.589	-0.589	0.000	0.000	0.000	0.000
157	A	1850	LYS	1	0.704	0.854	17.212	0.328	0.328	0.000	0.000	0.000	0.000
158	A	1851	HIS	0	-0.044	-0.037	19.949	0.044	0.044	0.000	0.000	0.000	0.000
159	A	1852	LEU	0	-0.009	0.003	15.698	0.011	0.011	0.000	0.000	0.000	0.000
160	A	1853	PRO	0	-0.052	-0.054	18.853	0.024	0.024	0.000	0.000	0.000	0.000
161	A	1854	SER	0	-0.060	-0.032	14.702	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	1855	ARG	1	0.812	0.926	16.901	0.358	0.358	0.000	0.000	0.000	0.000
163	A	1872	LYS	1	0.887	0.939	7.333	1.035	1.035	0.000	0.000	0.000	0.000
164	A	1873	VAL	0	-0.101	-0.064	6.253	-0.757	-0.757	0.000	0.000	0.000	0.000
165	A	1874	VAL	0	0.038	0.027	4.063	-0.088	0.120	0.000	-0.038	-0.169	0.000
166	A	1875	LEU	0	0.077	0.039	6.191	-1.211	-1.211	0.000	0.000	0.000	0.000
167	A	1876	ASP	-1	-0.838	-0.929	5.953	-1.192	-1.192	0.000	0.000	0.000	0.000
168	A	1877	GLY	0	0.024	0.013	7.417	0.243	0.243	0.000	0.000	0.000	0.000
169	A	1878	ASN	0	-0.045	-0.034	9.491	0.241	0.241	0.000	0.000	0.000	0.000
170	A	1879	VAL	0	0.006	0.005	9.509	0.091	0.091	0.000	0.000	0.000	0.000
171	A	1880	LEU	0	0.033	0.027	12.247	0.092	0.092	0.000	0.000	0.000	0.000
172	A	1881	GLU	-1	-0.812	-0.933	14.327	-0.284	-0.284	0.000	0.000	0.000	0.000
173	A	1882	LEU	0	-0.079	-0.024	14.780	0.071	0.071	0.000	0.000	0.000	0.000
174	A	1883	PHE	0	0.084	0.029	15.565	0.050	0.050	0.000	0.000	0.000	0.000
175	A	1884	ILE	0	-0.023	0.006	18.380	0.046	0.046	0.000	0.000	0.000	0.000
176	A	1885	GLY	0	-0.031	-0.023	20.101	0.040	0.040	0.000	0.000	0.000	0.000
177	A	1886	LEU	0	-0.022	0.003	21.837	0.024	0.024	0.000	0.000	0.000	0.000
178	A	1887	GLY	0	0.008	0.006	24.064	0.026	0.026	0.000	0.000	0.000	0.000
179	A	1888	ASP	-1	-0.808	-0.886	26.282	-0.183	-0.183	0.000	0.000	0.000	0.000
180	A	1889	ALA	0	0.023	0.010	26.734	0.009	0.009	0.000	0.000	0.000	0.000
181	A	1890	THR	0	-0.053	-0.047	28.744	0.010	0.010	0.000	0.000	0.000	0.000
182	A	1891	LYS	1	0.837	0.931	30.993	0.189	0.189	0.000	0.000	0.000	0.000
183	A	1892	SER	0	0.014	-0.008	34.108	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	1893	GLY	0	-0.024	-0.020	36.580	0.002	0.002	0.000	0.000	0.000	0.000
185	A	1894	ALA	0	-0.065	-0.020	30.812	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	1895	ASP	-1	-0.858	-0.924	31.196	-0.205	-0.205	0.000	0.000	0.000	0.000
187	A	1896	PHE	0	-0.032	-0.024	25.971	0.003	0.003	0.000	0.000	0.000	0.000
188	A	1897	ASP	-1	-0.814	-0.908	26.242	-0.268	-0.268	0.000	0.000	0.000	0.000
189	A	1898	GLU	-1	-0.888	-0.919	26.493	-0.235	-0.235	0.000	0.000	0.000	0.000
190	A	1899	GLU	-1	-0.810	-0.899	23.750	-0.277	-0.277	0.000	0.000	0.000	0.000
191	A	1900	LEU	0	-0.010	-0.020	21.940	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	1901	THR	0	0.024	0.008	21.516	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	1902	ASP	-1	-0.763	-0.852	21.704	-0.402	-0.402	0.000	0.000	0.000	0.000
194	A	1903	LEU	0	-0.055	-0.029	17.009	-0.048	-0.048	0.000	0.000	0.000	0.000
195	A	1904	LEU	0	0.015	0.004	16.967	-0.100	-0.100	0.000	0.000	0.000	0.000
196	A	1905	TYR	0	0.006	0.014	17.845	-0.052	-0.052	0.000	0.000	0.000	0.000
197	A	1906	PHE	0	0.004	0.001	12.562	-0.076	-0.076	0.000	0.000	0.000	0.000
198	A	1907	VAL	0	-0.006	-0.008	13.076	-0.139	-0.139	0.000	0.000	0.000	0.000
199	A	1908	VAL	0	0.048	0.027	13.335	-0.146	-0.146	0.000	0.000	0.000	0.000
200	A	1909	ASP	-1	-0.835	-0.894	15.058	-0.611	-0.611	0.000	0.000	0.000	0.000
201	A	1910	ILE	0	-0.111	-0.060	8.486	-0.081	-0.081	0.000	0.000	0.000	0.000
202	A	1911	LEU	0	0.043	0.023	10.466	-0.224	-0.224	0.000	0.000	0.000	0.000
203	A	1912	GLN	0	-0.002	0.001	11.941	0.017	0.017	0.000	0.000	0.000	0.000
204	A	1913	PHE	0	-0.094	-0.050	10.206	0.148	0.148	0.000	0.000	0.000	0.000
205	A	1914	HIS	0	-0.088	-0.049	6.840	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	1915	GLY	0	-0.031	-0.004	8.376	-0.119	-0.119	0.000	0.000	0.000	0.000
207	A	1916	GLU	-1	-0.850	-0.929	10.746	-1.172	-1.172	0.000	0.000	0.000	0.000
208	A	1917	ARG	1	0.918	0.963	12.651	0.542	0.542	0.000	0.000	0.000	0.000
209	A	1918	ASN	0	0.057	0.018	15.618	0.084	0.084	0.000	0.000	0.000	0.000
210	A	1919	ALA	0	0.014	0.020	18.869	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	1920	TYR	0	-0.023	-0.055	19.413	0.022	0.022	0.000	0.000	0.000	0.000
212	A	1921	ASP	-1	-0.901	-0.953	23.688	-0.264	-0.264	0.000	0.000	0.000	0.000
213	A	1922	GLU	-1	-0.937	-0.946	23.748	-0.276	-0.276	0.000	0.000	0.000	0.000
214	A	1923	ILE	0	-0.048	-0.009	20.239	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	1924	ASP	-1	-0.815	-0.866	24.067	-0.248	-0.248	0.000	0.000	0.000	0.000
216	A	1925	PHE	0	0.025	-0.018	20.812	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	1926	ASP	-1	-0.886	-0.927	25.116	-0.261	-0.261	0.000	0.000	0.000	0.000
218	A	1927	SER	0	-0.063	-0.067	26.400	0.009	0.009	0.000	0.000	0.000	0.000
219	A	1928	MET	0	-0.050	-0.016	18.605	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	1929	VAL	0	-0.004	0.024	23.165	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	1930	VAL	0	0.038	0.017	25.101	0.001	0.001	0.000	0.000	0.000	0.000
222	A	1931	GLU	-1	-0.771	-0.873	23.819	-0.286	-0.286	0.000	0.000	0.000	0.000
223	A	1932	THR	0	-0.030	-0.027	20.632	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	1933	MET	0	-0.011	-0.002	22.864	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	1934	ASP	-1	-0.930	-0.959	25.994	-0.217	-0.217	0.000	0.000	0.000	0.000
226	A	1935	ALA	0	0.026	-0.003	21.351	0.011	0.011	0.000	0.000	0.000	0.000
227	A	1936	LEU	0	-0.020	-0.013	21.091	0.003	0.003	0.000	0.000	0.000	0.000
228	A	1937	MET	0	-0.036	-0.022	24.239	0.021	0.021	0.000	0.000	0.000	0.000
229	A	1938	ALA	0	0.004	0.005	24.673	0.019	0.019	0.000	0.000	0.000	0.000
230	A	1939	TYR	0	0.008	-0.006	19.801	0.012	0.012	0.000	0.000	0.000	0.000
231	A	1940	HIS	0	0.018	-0.003	24.121	0.032	0.032	0.000	0.000	0.000	0.000
232	A	1941	ALA	0	-0.001	0.011	27.077	0.018	0.018	0.000	0.000	0.000	0.000
233	A	1942	GLU	-1	-0.865	-0.919	24.207	-0.163	-0.163	0.000	0.000	0.000	0.000
234	A	1943	ALA	0	-0.025	-0.020	25.593	0.015	0.015	0.000	0.000	0.000	0.000
235	A	1944	ASN	0	-0.058	-0.040	27.392	0.014	0.014	0.000	0.000	0.000	0.000
236	A	1945	ALA	0	-0.048	-0.012	30.823	0.012	0.012	0.000	0.000	0.000	0.000
237	A	1946	ALA	0	-0.031	-0.011	29.365	0.012	0.012	0.000	0.000	0.000	0.000
238	A	1947	PRO	0	-0.003	0.016	29.492	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	1948	GLU	-1	-0.847	-0.930	26.621	-0.106	-0.106	0.000	0.000	0.000	0.000
240	A	1949	SER	0	-0.029	-0.035	30.303	0.007	0.007	0.000	0.000	0.000	0.000
241	A	1950	ASP	-1	-0.913	-0.942	30.446	-0.065	-0.065	0.000	0.000	0.000	0.000
242	A	1951	SER	0	0.054	0.033	26.018	0.009	0.009	0.000	0.000	0.000	0.000
243	A	1952	HIS	0	-0.075	-0.055	28.420	0.001	0.001	0.000	0.000	0.000	0.000
244	A	1953	ALA	0	0.020	0.030	25.862	0.005	0.005	0.000	0.000	0.000	0.000
245	A	1954	HIS	0	-0.011	0.001	26.260	0.010	0.010	0.000	0.000	0.000	0.000
246	A	1955	THR	0	0.015	0.014	23.782	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	1956	ILE	0	-0.050	-0.017	24.649	0.010	0.010	0.000	0.000	0.000	0.000
248	A	1957	LEU	0	0.040	0.010	24.370	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	1958	VAL	0	-0.025	-0.014	23.414	0.015	0.015	0.000	0.000	0.000	0.000
250	A	1959	LEU	0	0.006	0.003	24.774	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	1960	ASP	-1	-0.780	-0.871	25.879	-0.094	-0.094	0.000	0.000	0.000	0.000
252	A	1961	LYS	1	0.781	0.870	27.661	0.071	0.071	0.000	0.000	0.000	0.000
253	A	1962	GLN	0	0.031	-0.011	28.644	0.005	0.005	0.000	0.000	0.000	0.000
254	A	1963	LEU	0	0.044	0.029	26.272	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1964	HIS	0	-0.018	0.014	30.213	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1965	VAL	0	0.012	0.016	32.792	0.002	0.002	0.000	0.000	0.000	0.000
257	A	1966	PHE	0	0.054	0.032	31.551	0.002	0.002	0.000	0.000	0.000	0.000
258	A	1967	PRO	0	0.006	0.018	32.870	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1968	TRP	0	0.049	-0.001	26.950	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	1969	GLU	-1	-0.795	-0.874	30.577	-0.109	-0.109	0.000	0.000	0.000	0.000
261	A	1970	SER	0	-0.086	-0.059	32.116	0.009	0.009	0.000	0.000	0.000	0.000
262	A	1971	LEU	0	0.028	0.033	28.511	0.003	0.003	0.000	0.000	0.000	0.000
263	A	1972	PRO	0	-0.001	-0.010	31.528	0.004	0.004	0.000	0.000	0.000	0.000
264	A	1973	CYS	0	-0.071	-0.041	26.830	0.004	0.004	0.000	0.000	0.000	0.000
265	A	1974	LEU	0	-0.019	-0.015	26.215	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	1975	GLN	0	-0.023	0.007	29.914	0.014	0.014	0.000	0.000	0.000	0.000
267	A	1976	GLY	0	0.000	0.005	33.766	0.001	0.001	0.000	0.000	0.000	0.000
268	A	1977	LEU	0	-0.016	0.006	27.806	0.006	0.006	0.000	0.000	0.000	0.000
269	A	1978	ALA	0	-0.016	-0.013	30.500	0.006	0.006	0.000	0.000	0.000	0.000
270	A	1979	VAL	0	0.014	0.004	27.956	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	1980	SER	0	-0.038	-0.025	29.318	0.005	0.005	0.000	0.000	0.000	0.000
272	A	1981	ARG	1	0.771	0.848	28.969	0.086	0.086	0.000	0.000	0.000	0.000
273	A	1982	ILE	0	-0.009	-0.017	26.596	0.010	0.010	0.000	0.000	0.000	0.000
274	A	1983	PRO	0	0.003	0.000	28.347	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	1984	SER	0	0.012	0.000	26.517	0.001	0.001	0.000	0.000	0.000	0.000
276	A	1985	LEU	0	0.098	0.039	20.352	0.003	0.003	0.000	0.000	0.000	0.000
277	A	1986	ALA	0	0.009	0.012	24.842	0.008	0.008	0.000	0.000	0.000	0.000
278	A	1987	CYS	0	-0.045	-0.011	27.563	0.004	0.004	0.000	0.000	0.000	0.000
279	A	1988	LEU	0	0.031	0.021	24.131	0.003	0.003	0.000	0.000	0.000	0.000
280	A	1989	ARG	1	0.897	0.937	24.058	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	1990	LYS	1	0.870	0.959	27.809	0.010	0.010	0.000	0.000	0.000	0.000
282	A	1991	LEU	0	0.033	0.018	31.354	0.002	0.002	0.000	0.000	0.000	0.000
283	A	1992	LEU	0	-0.032	-0.018	25.923	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1993	LEU	0	-0.062	-0.023	29.104	0.005	0.005	0.000	0.000	0.000	0.000
285	A	1994	ASP	-1	-0.871	-0.938	32.171	0.002	0.002	0.000	0.000	0.000	0.000
286	A	1995	ARG	1	0.773	0.879	28.448	0.006	0.006	0.000	0.000	0.000	0.000
287	A	1996	ARG	1	0.788	0.871	35.475	0.011	0.011	0.000	0.000	0.000	0.000
288	A	1997	ARG	1	0.966	0.971	36.113	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	1998	SER	0	-0.010	-0.027	38.758	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1999	SER	0	-0.030	-0.045	41.329	0.003	0.003	0.000	0.000	0.000	0.000
291	A	2000	SER	0	-0.054	-0.006	41.095	0.002	0.002	0.000	0.000	0.000	0.000
292	A	2011	ASP	-1	-0.801	-0.912	34.203	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	2012	PRO	0	0.048	0.030	30.313	0.004	0.004	0.000	0.000	0.000	0.000
294	A	2013	ARG	1	0.877	0.936	31.721	0.033	0.033	0.000	0.000	0.000	0.000
295	A	2014	SER	0	-0.102	-0.060	32.778	0.002	0.002	0.000	0.000	0.000	0.000
296	A	2015	ALA	0	0.004	0.016	29.265	0.004	0.004	0.000	0.000	0.000	0.000
297	A	2016	GLY	0	0.021	0.013	30.957	0.000	0.000	0.000	0.000	0.000	0.000
298	A	2017	HIS	0	0.032	0.025	33.316	0.007	0.007	0.000	0.000	0.000	0.000
299	A	2018	HIS	0	-0.006	-0.003	36.031	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	2019	ALA	0	0.020	0.016	39.637	0.004	0.004	0.000	0.000	0.000	0.000
301	A	2020	PRO	0	-0.057	-0.029	42.543	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	2021	LEU	0	0.019	0.038	46.086	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	2022	SER	0	-0.039	-0.014	48.271	0.000	0.000	0.000	0.000	0.000	0.000
304	A	2023	GLY	0	0.022	0.012	50.170	0.001	0.001	0.000	0.000	0.000	0.000
305	A	2024	GLY	0	0.008	0.006	49.442	0.000	0.000	0.000	0.000	0.000	0.000
306	A	2025	THR	0	-0.013	-0.027	49.941	0.002	0.002	0.000	0.000	0.000	0.000
307	A	2026	TYR	0	0.003	-0.010	50.492	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	2027	ILE	0	0.011	0.012	51.345	0.002	0.002	0.000	0.000	0.000	0.000
309	A	2028	LEU	0	-0.037	-0.015	53.008	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	2029	ASN	0	-0.007	-0.014	55.325	0.001	0.001	0.000	0.000	0.000	0.000
311	A	2030	PRO	0	0.021	0.016	54.095	0.001	0.001	0.000	0.000	0.000	0.000
312	A	2031	SER	0	-0.037	-0.037	57.422	0.001	0.001	0.000	0.000	0.000	0.000
313	A	2032	SER	0	0.009	-0.013	59.152	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2033	ASP	-1	-0.757	-0.833	58.713	-0.031	-0.031	0.000	0.000	0.000	0.000
315	A	2034	LEU	0	0.015	0.034	54.216	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	2035	LEU	0	0.007	-0.016	58.159	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2036	SER	0	-0.006	-0.005	56.663	0.000	0.000	0.000	0.000	0.000	0.000
318	A	2037	THR	0	0.023	0.009	53.218	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2038	GLN	0	-0.013	-0.014	55.993	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2039	LYS	1	0.923	0.961	58.599	0.028	0.028	0.000	0.000	0.000	0.000
321	A	2040	THR	0	-0.057	-0.032	54.301	0.000	0.000	0.000	0.000	0.000	0.000
322	A	2041	PHE	0	0.013	0.001	50.664	0.000	0.000	0.000	0.000	0.000	0.000
323	A	2042	GLU	-1	-0.879	-0.925	56.060	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	2043	SER	0	-0.010	-0.020	58.955	0.001	0.001	0.000	0.000	0.000	0.000
325	A	2044	LEU	0	0.024	0.036	54.204	0.001	0.001	0.000	0.000	0.000	0.000
326	A	2045	PHE	0	0.033	0.005	51.244	0.001	0.001	0.000	0.000	0.000	0.000
327	A	2046	SER	0	-0.007	0.004	55.841	0.002	0.002	0.000	0.000	0.000	0.000
328	A	2047	THR	0	-0.013	-0.014	58.622	0.002	0.002	0.000	0.000	0.000	0.000
329	A	2048	HIS	0	0.026	0.002	53.896	0.002	0.002	0.000	0.000	0.000	0.000
330	A	2049	LEU	0	-0.017	-0.001	51.000	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2050	HIS	0	-0.021	-0.023	54.639	0.002	0.002	0.000	0.000	0.000	0.000
332	A	2051	SER	0	-0.014	-0.013	57.667	0.001	0.001	0.000	0.000	0.000	0.000
333	A	2052	PRO	0	-0.042	-0.003	56.043	0.001	0.001	0.000	0.000	0.000	0.000
334	A	2053	ASN	0	-0.003	-0.001	52.880	0.002	0.002	0.000	0.000	0.000	0.000
335	A	2054	SER	0	-0.009	0.005	54.197	0.001	0.001	0.000	0.000	0.000	0.000
336	A	2055	TRP	0	-0.032	-0.004	48.345	0.000	0.000	0.000	0.000	0.000	0.000
337	A	2056	THR	0	0.015	0.013	54.344	0.001	0.001	0.000	0.000	0.000	0.000
338	A	2057	ARG	1	0.880	0.935	55.161	0.015	0.015	0.000	0.000	0.000	0.000
339	A	2058	ILE	0	-0.036	-0.006	55.604	0.001	0.001	0.000	0.000	0.000	0.000
340	A	2059	ILE	0	0.009	-0.004	57.168	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	2060	SER	0	-0.059	-0.010	59.664	0.001	0.001	0.000	0.000	0.000	0.000
342	A	2061	ARG	1	0.818	0.877	59.572	0.017	0.017	0.000	0.000	0.000	0.000
343	A	2062	PRO	0	0.021	0.027	57.810	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	2063	PRO	0	-0.016	0.005	53.855	0.001	0.001	0.000	0.000	0.000	0.000
345	A	2064	THR	0	-0.017	-0.039	56.794	0.000	0.000	0.000	0.000	0.000	0.000
346	A	2065	GLU	-1	-0.699	-0.827	52.085	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	2066	PRO	0	-0.004	-0.017	53.423	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2067	GLU	-1	-0.748	-0.813	54.472	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	2068	PHE	0	0.031	0.013	47.494	0.000	0.000	0.000	0.000	0.000	0.000
350	A	2069	LEU	0	0.032	0.005	48.804	0.000	0.000	0.000	0.000	0.000	0.000
351	A	2070	SER	0	0.004	0.028	49.655	0.001	0.001	0.000	0.000	0.000	0.000
352	A	2071	ALA	0	0.015	0.001	50.201	0.001	0.001	0.000	0.000	0.000	0.000
353	A	2072	LEU	0	0.000	-0.013	44.604	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2073	THR	0	0.023	0.011	45.568	0.001	0.001	0.000	0.000	0.000	0.000
355	A	2074	HIS	0	-0.072	-0.046	47.294	0.003	0.003	0.000	0.000	0.000	0.000
356	A	2075	SER	0	-0.027	0.005	48.617	0.001	0.001	0.000	0.000	0.000	0.000
357	A	2076	PRO	0	-0.003	0.001	44.863	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2077	ILE	0	-0.017	0.001	43.799	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	2078	LEU	0	0.003	0.004	45.448	0.002	0.002	0.000	0.000	0.000	0.000
360	A	2079	LEU	0	-0.022	-0.008	46.227	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	2080	TYR	0	-0.040	-0.037	47.809	0.004	0.004	0.000	0.000	0.000	0.000
362	A	2081	PHE	0	0.041	0.011	48.737	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	2082	GLY	0	0.040	-0.003	50.805	0.002	0.002	0.000	0.000	0.000	0.000
364	A	2083	HIS	0	-0.003	-0.004	50.629	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	2084	GLY	0	0.054	0.048	48.077	0.002	0.002	0.000	0.000	0.000	0.000
366	A	2085	SER	0	0.032	0.004	44.984	0.000	0.000	0.000	0.000	0.000	0.000
367	A	2086	GLY	0	0.008	0.011	46.475	0.001	0.001	0.000	0.000	0.000	0.000
368	A	2087	ALA	0	0.010	-0.003	47.129	0.002	0.002	0.000	0.000	0.000	0.000
369	A	2088	GLN	0	-0.040	-0.020	49.170	0.001	0.001	0.000	0.000	0.000	0.000
370	A	2089	TYR	0	-0.035	-0.024	52.148	0.001	0.001	0.000	0.000	0.000	0.000
371	A	2090	ILE	0	-0.041	-0.017	48.275	0.002	0.002	0.000	0.000	0.000	0.000
372	A	2091	ARG	1	0.865	0.921	49.566	0.012	0.012	0.000	0.000	0.000	0.000
373	A	2092	SER	0	0.071	0.025	44.227	0.002	0.002	0.000	0.000	0.000	0.000
374	A	2093	ARG	1	0.930	0.955	45.028	0.011	0.011	0.000	0.000	0.000	0.000
375	A	2094	ASN	0	-0.032	-0.035	46.555	0.003	0.003	0.000	0.000	0.000	0.000
376	A	2095	ILE	0	0.020	0.017	42.783	0.001	0.001	0.000	0.000	0.000	0.000
377	A	2096	ARG	1	0.882	0.921	41.042	0.017	0.017	0.000	0.000	0.000	0.000
378	A	2097	HIS	0	-0.044	-0.006	43.420	0.002	0.002	0.000	0.000	0.000	0.000
379	A	2098	LEU	0	-0.069	-0.022	44.076	0.001	0.001	0.000	0.000	0.000	0.000
380	A	2099	ASP	-1	-0.953	-0.966	43.345	0.006	0.006	0.000	0.000	0.000	0.000
381	A	2100	HIS	0	0.040	0.013	38.299	0.000	0.000	0.000	0.000	0.000	0.000
382	A	2101	CYS	0	-0.088	-0.024	40.925	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	2102	ARG	1	0.907	0.961	41.215	0.004	0.004	0.000	0.000	0.000	0.000
384	A	2103	ALA	0	-0.030	0.000	42.243	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	2104	THR	0	-0.018	-0.011	39.259	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	2105	VAL	0	-0.015	-0.012	41.115	0.001	0.001	0.000	0.000	0.000	0.000
387	A	2106	LEU	0	-0.013	-0.011	41.742	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	2107	LEU	0	-0.017	-0.004	42.429	0.002	0.002	0.000	0.000	0.000	0.000
389	A	2108	MET	0	0.002	0.023	43.655	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	2109	GLY	0	0.068	0.024	46.511	0.003	0.003	0.000	0.000	0.000	0.000
391	A	2110	CYS	0	-0.042	0.022	46.440	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	2111	SER	0	0.024	-0.029	43.953	0.001	0.001	0.000	0.000	0.000	0.000
393	A	2112	SER	0	-0.062	-0.029	43.835	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2113	ALA	0	-0.021	-0.025	38.726	0.003	0.003	0.000	0.000	0.000	0.000
395	A	2114	ALA	0	-0.059	-0.043	40.372	0.001	0.001	0.000	0.000	0.000	0.000
396	A	2115	LEU	0	0.005	0.019	36.624	0.001	0.001	0.000	0.000	0.000	0.000
397	A	2116	THR	0	0.004	0.002	39.454	0.001	0.001	0.000	0.000	0.000	0.000
398	A	2117	ALA	0	0.017	-0.001	41.510	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	2118	LYS	1	0.945	0.976	39.459	0.057	0.057	0.000	0.000	0.000	0.000
400	A	2119	GLY	0	0.057	0.044	38.108	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	2120	GLU	-1	-0.838	-0.905	34.670	-0.078	-0.078	0.000	0.000	0.000	0.000
402	A	2121	PHE	0	0.030	0.012	33.065	0.005	0.005	0.000	0.000	0.000	0.000
403	A	2122	GLU	-1	-0.838	-0.906	34.830	-0.041	-0.041	0.000	0.000	0.000	0.000
404	A	2123	PRO	0	-0.005	-0.008	35.302	0.001	0.001	0.000	0.000	0.000	0.000
405	A	2124	SER	0	-0.072	-0.057	37.008	0.003	0.003	0.000	0.000	0.000	0.000
406	A	2125	GLY	0	0.056	0.035	39.519	0.002	0.002	0.000	0.000	0.000	0.000
407	A	2126	PRO	0	-0.008	-0.002	40.189	0.003	0.003	0.000	0.000	0.000	0.000
408	A	2127	VAL	0	0.026	0.015	36.041	0.003	0.003	0.000	0.000	0.000	0.000
409	A	2128	TRP	0	0.053	0.034	30.857	0.004	0.004	0.000	0.000	0.000	0.000
410	A	2129	ASN	0	-0.039	-0.019	36.884	0.007	0.007	0.000	0.000	0.000	0.000
411	A	2130	TYR	0	0.051	0.017	39.599	0.004	0.004	0.000	0.000	0.000	0.000
412	A	2131	MET	0	-0.019	0.011	34.114	0.001	0.001	0.000	0.000	0.000	0.000
413	A	2132	LEU	0	-0.050	-0.020	34.305	0.003	0.003	0.000	0.000	0.000	0.000
414	A	2133	ALA	0	0.037	0.016	36.726	0.004	0.004	0.000	0.000	0.000	0.000
415	A	2134	GLY	0	-0.010	-0.020	36.903	0.004	0.004	0.000	0.000	0.000	0.000
416	A	2135	ALA	0	0.013	0.011	37.942	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2136	PRO	0	-0.020	-0.004	36.092	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	2137	ALA	0	0.018	-0.005	35.062	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	2138	VAL	0	-0.016	-0.009	36.849	0.004	0.004	0.000	0.000	0.000	0.000
420	A	2139	VAL	0	-0.007	0.000	37.750	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	2140	GLY	0	0.002	-0.003	39.586	0.005	0.005	0.000	0.000	0.000	0.000
422	A	2141	THR	0	-0.026	-0.019	40.184	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	2142	LEU	0	-0.019	-0.010	35.689	0.003	0.003	0.000	0.000	0.000	0.000
424	A	2143	TRP	0	0.000	0.004	38.069	0.000	0.000	0.000	0.000	0.000	0.000
425	A	2144	ASP	-1	-0.857	-0.895	43.322	-0.048	-0.048	0.000	0.000	0.000	0.000
426	A	2145	VAL	0	0.014	-0.027	44.966	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	2146	THR	0	0.015	0.007	47.993	0.002	0.002	0.000	0.000	0.000	0.000
428	A	2147	ASP	-1	-0.831	-0.931	50.916	-0.041	-0.041	0.000	0.000	0.000	0.000
429	A	2148	ARG	1	0.921	0.948	52.033	0.040	0.040	0.000	0.000	0.000	0.000
430	A	2149	ASP	-1	-0.776	-0.846	48.440	-0.058	-0.058	0.000	0.000	0.000	0.000
431	A	2150	ILE	0	0.079	0.043	44.758	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	2151	ASP	-1	-0.771	-0.890	47.662	-0.040	-0.040	0.000	0.000	0.000	0.000
433	A	2152	ARG	1	0.824	0.905	48.672	0.051	0.051	0.000	0.000	0.000	0.000
434	A	2153	PHE	0	0.068	0.033	40.135	0.001	0.001	0.000	0.000	0.000	0.000
435	A	2154	ALA	0	0.012	-0.006	45.085	0.000	0.000	0.000	0.000	0.000	0.000
436	A	2155	GLY	0	0.034	-0.004	46.541	0.001	0.001	0.000	0.000	0.000	0.000
437	A	2156	GLY	0	-0.019	-0.003	45.174	0.001	0.001	0.000	0.000	0.000	0.000
438	A	2157	VAL	0	-0.012	0.003	41.266	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2158	LEU	0	-0.011	-0.016	43.419	0.002	0.002	0.000	0.000	0.000	0.000
440	A	2159	GLU	-1	-0.757	-0.840	46.203	-0.041	-0.041	0.000	0.000	0.000	0.000
441	A	2160	GLY	0	-0.011	-0.006	42.548	0.000	0.000	0.000	0.000	0.000	0.000
442	A	2161	TRP	0	-0.015	-0.029	39.742	0.001	0.001	0.000	0.000	0.000	0.000
443	A	2162	GLY	0	0.057	0.041	42.218	0.002	0.002	0.000	0.000	0.000	0.000
444	A	2163	VAL	0	-0.031	-0.001	45.103	0.003	0.003	0.000	0.000	0.000	0.000
445	A	2164	LEU	0	-0.020	-0.019	47.590	0.003	0.003	0.000	0.000	0.000	0.000
446	A	2165	PRO	0	0.007	-0.012	48.967	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	2166	GLU	-1	-0.769	-0.865	45.640	-0.049	-0.049	0.000	0.000	0.000	0.000
448	A	2167	GLY	0	0.005	-0.003	50.012	0.001	0.001	0.000	0.000	0.000	0.000
449	A	2168	CYS	0	-0.092	-0.035	52.340	0.002	0.002	0.000	0.000	0.000	0.000
450	A	2169	MET	0	-0.054	-0.013	50.566	0.002	0.002	0.000	0.000	0.000	0.000
451	A	2170	GLY	0	-0.052	-0.011	53.591	0.000	0.000	0.000	0.000	0.000	0.000
452	A	2179	GLY	0	0.072	0.040	50.782	0.000	0.000	0.000	0.000	0.000	0.000
453	A	2180	ARG	1	0.783	0.864	47.555	0.026	0.026	0.000	0.000	0.000	0.000
454	A	2181	ASN	0	0.010	0.015	42.403	0.001	0.001	0.000	0.000	0.000	0.000
455	A	2182	GLY	0	0.031	0.001	42.280	0.003	0.003	0.000	0.000	0.000	0.000
456	A	2183	LEU	0	0.003	0.020	37.687	0.001	0.001	0.000	0.000	0.000	0.000
457	A	2184	SER	0	-0.011	-0.030	33.596	0.004	0.004	0.000	0.000	0.000	0.000
458	A	2185	LEU	0	-0.016	-0.022	36.696	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	2186	VAL	0	0.022	0.017	31.416	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	2187	GLN	0	0.049	0.025	32.722	0.001	0.001	0.000	0.000	0.000	0.000
461	A	2188	ALA	0	-0.053	-0.016	35.540	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	2189	VAL	0	-0.017	-0.025	36.523	0.000	0.000	0.000	0.000	0.000	0.000
463	A	2190	ALA	0	-0.021	0.004	34.590	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	2191	LYS	1	0.908	0.939	36.619	0.054	0.054	0.000	0.000	0.000	0.000
465	A	2192	ALA	0	-0.059	-0.026	39.700	0.001	0.001	0.000	0.000	0.000	0.000
466	A	2193	ARG	1	0.883	0.922	34.675	0.091	0.091	0.000	0.000	0.000	0.000
467	A	2194	ASP	-1	-0.818	-0.878	40.632	-0.084	-0.084	0.000	0.000	0.000	0.000
468	A	2195	ARG	1	0.774	0.862	43.101	0.052	0.052	0.000	0.000	0.000	0.000
469	A	2196	CYS	0	-0.097	-0.034	45.035	0.003	0.003	0.000	0.000	0.000	0.000
470	A	2197	ARG	1	0.859	0.921	46.942	0.055	0.055	0.000	0.000	0.000	0.000
471	A	2198	PHE	0	0.026	0.018	46.297	0.000	0.000	0.000	0.000	0.000	0.000
472	A	2199	ARG	1	0.864	0.919	39.367	0.089	0.089	0.000	0.000	0.000	0.000
473	A	2200	TYR	0	-0.004	-0.033	37.387	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	2201	VAL	0	-0.005	-0.010	41.515	0.001	0.001	0.000	0.000	0.000	0.000
475	A	2202	THR	0	-0.080	-0.069	44.489	0.003	0.003	0.000	0.000	0.000	0.000
476	A	2203	ALA	0	-0.008	-0.013	41.528	0.000	0.000	0.000	0.000	0.000	0.000
477	A	2204	ALA	0	0.005	0.015	37.726	0.000	0.000	0.000	0.000	0.000	0.000
478	A	2205	ALA	0	0.024	0.026	38.021	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	2206	ALA	0	-0.052	-0.005	39.804	0.003	0.003	0.000	0.000	0.000	0.000
480	A	2207	VAL	0	0.035	0.024	35.028	-0.005	-0.005	0.000	0.000	0.000	0.000
481	A	2208	VAL	0	0.001	-0.016	33.935	0.006	0.006	0.000	0.000	0.000	0.000
482	A	2209	TYR	0	-0.001	-0.008	32.300	-0.006	-0.006	0.000	0.000	0.000	0.000
483	A	2210	GLY	0	0.040	-0.007	32.032	0.007	0.007	0.000	0.000	0.000	0.000
484	A	2211	ILE	0	-0.034	0.004	29.471	-0.008	-0.008	0.000	0.000	0.000	0.000
485	A	2212	PRO	0	0.009	0.001	30.197	0.002	0.002	0.000	0.000	0.000	0.000
486	A	2213	VAL	0	0.001	0.012	33.169	0.006	0.006	0.000	0.000	0.000	0.000
487	A	2214	TYR	0	0.005	0.010	34.110	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	2215	VAL	0	0.003	0.001	39.129	0.004	0.004	0.000	0.000	0.000	0.000
489	A	2216	ASP	-1	-0.756	-0.836	42.603	-0.011	-0.011	0.000	0.000	0.000	0.000
490	A	2217	VAL	0	0.000	-0.025	44.061	0.001	0.001	0.000	0.000	0.000	0.000
491	A	2218	ASP	-1	-0.867	-0.916	47.247	-0.013	-0.013	0.000	0.000	0.000	0.000
492	A	2219	GLY	0	-0.016	0.012	46.571	0.002	0.002	0.000	0.000	0.000	0.000
493	A	2220	LYS	1	0.885	0.920	47.360	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1683:LEU)