FMO DATABASE

FMODB ID: Z6Z9N

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	493
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9692100.076771
FMO2-HF: Nuclear repulsion	9499088.616987
FMO2-HF: Total energy	-193011.459784
FMO2-MP2: Total energy	-193575.037734

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.
-3.556	-1.159	1.313	-1.35	-2.36	-0.014

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 : -0.036 / q_NPA : -0.040

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	0.021	0.030	2.495	-3.330	-1.276	1.312	-1.301	-2.065	-0.014
4	A	1686	SER	0	-0.008	-0.021	4.849	0.747	0.805	-0.001	-0.004	-0.053	0.000
5	A	1687	ALA	0	0.016	-0.009	7.471	0.342	0.342	0.000	0.000	0.000	0.000
6	A	1688	PRO	0	0.074	0.056	9.443	-0.203	-0.203	0.000	0.000	0.000	0.000
7	A	1689	ARG	1	0.903	0.943	10.554	0.821	0.821	0.000	0.000	0.000	0.000
8	A	1690	ARG	1	0.951	0.977	9.407	0.367	0.367	0.000	0.000	0.000	0.000
9	A	1691	SER	0	0.038	0.025	6.005	0.032	0.032	0.000	0.000	0.000	0.000
10	A	1692	SER	0	-0.010	0.002	8.167	0.088	0.088	0.000	0.000	0.000	0.000
11	A	1693	LEU	0	0.094	0.022	7.604	0.008	0.008	0.000	0.000	0.000	0.000
12	A	1694	GLY	0	-0.007	0.005	10.639	0.042	0.042	0.000	0.000	0.000	0.000
13	A	1695	PHE	0	0.035	0.018	11.118	0.025	0.025	0.000	0.000	0.000	0.000
14	A	1696	THR	0	0.027	0.007	6.886	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	1697	LEU	0	-0.041	-0.017	10.189	0.041	0.041	0.000	0.000	0.000	0.000
16	A	1698	ASP	-1	-0.939	-0.975	12.121	-0.132	-0.132	0.000	0.000	0.000	0.000
17	A	1699	LEU	0	0.043	0.027	10.213	0.019	0.019	0.000	0.000	0.000	0.000
18	A	1700	HIS	0	0.038	0.009	6.849	0.037	0.037	0.000	0.000	0.000	0.000
19	A	1701	ARG	1	0.893	0.947	12.508	0.089	0.089	0.000	0.000	0.000	0.000
20	A	1702	ILE	0	0.006	0.016	15.957	0.017	0.017	0.000	0.000	0.000	0.000
21	A	1703	GLN	0	0.010	-0.014	13.310	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	1704	ARG	1	0.853	0.924	15.611	0.025	0.025	0.000	0.000	0.000	0.000
23	A	1705	ASP	-1	-0.838	-0.912	17.147	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	1706	TYR	0	-0.084	-0.045	19.813	0.005	0.005	0.000	0.000	0.000	0.000
25	A	1707	ILE	0	0.013	0.013	17.162	0.007	0.007	0.000	0.000	0.000	0.000
26	A	1708	ASP	-1	-0.864	-0.937	16.907	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	1709	LEU	0	-0.084	-0.038	19.725	0.013	0.013	0.000	0.000	0.000	0.000
28	A	1710	VAL	0	-0.058	-0.028	21.746	0.003	0.003	0.000	0.000	0.000	0.000
29	A	1711	PRO	0	-0.026	-0.008	22.598	0.004	0.004	0.000	0.000	0.000	0.000
30	A	1712	LYS	1	1.016	0.989	19.232	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	1713	HIS	0	-0.025	0.002	21.677	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	1714	TRP	0	0.003	-0.011	23.622	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	1715	HIS	0	0.016	0.014	19.598	0.006	0.006	0.000	0.000	0.000	0.000
34	A	1716	VAL	0	-0.018	-0.008	19.986	0.008	0.008	0.000	0.000	0.000	0.000
35	A	1717	ILE	0	0.007	0.006	19.316	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	1718	SER	0	-0.043	-0.014	19.572	0.013	0.013	0.000	0.000	0.000	0.000
37	A	1719	LEU	0	0.044	0.025	20.648	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	1720	SER	0	0.013	-0.009	21.677	0.015	0.015	0.000	0.000	0.000	0.000
39	A	1721	LEU	0	0.015	0.018	23.234	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	1722	SER	0	-0.019	-0.007	22.276	0.005	0.005	0.000	0.000	0.000	0.000
41	A	1723	ASP	-1	-0.900	-0.958	23.714	-0.185	-0.185	0.000	0.000	0.000	0.000
42	A	1724	GLY	0	-0.071	-0.031	25.504	0.012	0.012	0.000	0.000	0.000	0.000
43	A	1725	GLY	0	-0.001	0.006	26.648	0.011	0.011	0.000	0.000	0.000	0.000
44	A	1726	HIS	0	0.004	0.000	25.358	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	1727	ASP	-1	-0.880	-0.945	21.122	-0.297	-0.297	0.000	0.000	0.000	0.000
46	A	1728	LEU	0	-0.012	-0.002	22.649	0.014	0.014	0.000	0.000	0.000	0.000
47	A	1729	CYS	0	-0.074	-0.037	18.847	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	1730	ILE	0	0.020	0.004	18.142	0.032	0.032	0.000	0.000	0.000	0.000
49	A	1731	THR	0	-0.025	-0.009	14.514	-0.060	-0.060	0.000	0.000	0.000	0.000
50	A	1732	ARG	1	0.840	0.920	15.116	0.226	0.226	0.000	0.000	0.000	0.000
51	A	1733	LEU	0	-0.001	-0.013	14.331	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	1734	GLN	0	0.051	0.004	15.677	0.001	0.001	0.000	0.000	0.000	0.000
53	A	1735	ALA	0	0.055	0.044	15.881	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	1736	GLY	0	-0.077	-0.045	15.507	0.005	0.005	0.000	0.000	0.000	0.000
55	A	1737	GLN	0	-0.001	0.028	12.997	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	1738	ALA	0	0.033	0.019	7.993	0.017	0.017	0.000	0.000	0.000	0.000
57	A	1739	PRO	0	-0.016	-0.011	9.424	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	1740	PHE	0	0.023	0.026	9.567	-0.113	-0.113	0.000	0.000	0.000	0.000
59	A	1741	VAL	0	-0.031	-0.022	10.978	0.084	0.084	0.000	0.000	0.000	0.000
60	A	1742	LEU	0	0.019	0.018	12.335	-0.100	-0.100	0.000	0.000	0.000	0.000
61	A	1743	ARG	1	0.883	0.929	15.128	0.378	0.378	0.000	0.000	0.000	0.000
62	A	1744	LEU	0	0.043	0.023	17.467	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	1745	PRO	0	0.042	0.035	19.555	0.027	0.027	0.000	0.000	0.000	0.000
64	A	1746	LEU	0	-0.033	-0.029	22.823	0.005	0.005	0.000	0.000	0.000	0.000
65	A	1747	GLU	-1	-0.923	-0.971	25.979	-0.147	-0.147	0.000	0.000	0.000	0.000
66	A	1748	ARG	1	0.702	0.840	21.817	0.243	0.243	0.000	0.000	0.000	0.000
67	A	1749	ALA	0	0.022	0.032	25.186	0.002	0.002	0.000	0.000	0.000	0.000
68	A	1761	VAL	0	0.033	-0.001	33.961	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	1762	PHE	0	-0.017	0.009	32.024	0.006	0.006	0.000	0.000	0.000	0.000
70	A	1763	ASP	-1	-0.764	-0.858	30.919	-0.132	-0.132	0.000	0.000	0.000	0.000
71	A	1764	PHE	0	0.047	-0.008	29.551	0.009	0.009	0.000	0.000	0.000	0.000
72	A	1765	HIS	0	-0.045	-0.020	31.536	0.006	0.006	0.000	0.000	0.000	0.000
73	A	1766	THR	0	-0.001	-0.015	34.857	0.010	0.010	0.000	0.000	0.000	0.000
74	A	1767	GLY	0	0.023	0.013	34.095	0.006	0.006	0.000	0.000	0.000	0.000
75	A	1768	ARG	1	0.799	0.888	33.813	0.106	0.106	0.000	0.000	0.000	0.000
76	A	1769	ALA	0	-0.025	-0.016	35.812	0.006	0.006	0.000	0.000	0.000	0.000
77	A	1770	GLU	-1	-0.808	-0.905	38.466	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	1771	LEU	0	-0.035	-0.010	35.452	0.005	0.005	0.000	0.000	0.000	0.000
79	A	1772	LEU	0	-0.046	-0.035	38.006	0.004	0.004	0.000	0.000	0.000	0.000
80	A	1773	GLU	-1	-0.971	-0.970	41.087	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	1774	ILE	0	0.050	0.021	40.617	0.005	0.005	0.000	0.000	0.000	0.000
82	A	1775	ILE	0	-0.018	-0.005	39.310	0.004	0.004	0.000	0.000	0.000	0.000
83	A	1776	LYS	1	0.912	0.962	43.673	0.059	0.059	0.000	0.000	0.000	0.000
84	A	1777	GLU	-1	-0.899	-0.959	46.664	-0.052	-0.052	0.000	0.000	0.000	0.000
85	A	1778	ILE	0	0.042	0.022	43.646	0.003	0.003	0.000	0.000	0.000	0.000
86	A	1779	ASN	0	0.052	0.019	45.558	0.003	0.003	0.000	0.000	0.000	0.000
87	A	1780	ARG	1	0.882	0.937	48.862	0.043	0.043	0.000	0.000	0.000	0.000
88	A	1781	THR	0	-0.008	-0.005	50.467	0.002	0.002	0.000	0.000	0.000	0.000
89	A	1782	CYS	0	-0.068	-0.014	49.090	0.002	0.002	0.000	0.000	0.000	0.000
90	A	1783	HIS	0	-0.060	-0.031	50.837	0.003	0.003	0.000	0.000	0.000	0.000
91	A	1784	ASP	-1	-0.783	-0.864	55.029	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	1785	SER	0	-0.077	-0.042	55.378	0.001	0.001	0.000	0.000	0.000	0.000
93	A	1786	ARG	1	0.939	0.947	57.813	0.030	0.030	0.000	0.000	0.000	0.000
94	A	1787	ASP	-1	-0.865	-0.934	60.753	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	1788	MET	0	0.042	0.015	58.653	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1789	ALA	0	-0.078	-0.049	61.763	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1790	ALA	0	-0.045	-0.012	63.396	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1791	LYS	1	0.876	0.954	63.103	0.031	0.031	0.000	0.000	0.000	0.000
99	A	1792	GLY	0	-0.008	0.014	66.227	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1793	GLU	-1	-0.894	-0.963	62.163	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	1794	ARG	1	0.930	0.949	60.175	0.025	0.025	0.000	0.000	0.000	0.000
102	A	1795	GLU	-1	-0.914	-0.949	58.975	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	1796	LYS	1	0.962	0.992	56.254	0.037	0.037	0.000	0.000	0.000	0.000
104	A	1797	TRP	0	-0.024	-0.036	54.306	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	1798	TRP	0	-0.038	-0.026	52.464	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1799	ALA	0	0.031	0.012	53.356	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1800	GLU	-1	-0.929	-0.964	52.680	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	1801	ARG	1	0.906	0.953	49.243	0.040	0.040	0.000	0.000	0.000	0.000
109	A	1802	GLU	-1	-0.944	-0.976	48.619	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	1803	ALA	0	-0.002	0.000	48.040	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	1804	LEU	0	-0.010	-0.011	46.314	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	1805	ASP	-1	-0.839	-0.920	44.339	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	1806	GLN	0	-0.018	-0.009	43.043	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1807	ARG	1	0.926	0.963	42.454	0.059	0.059	0.000	0.000	0.000	0.000
115	A	1808	LEU	0	-0.018	0.002	38.268	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	1809	LYS	1	0.929	0.965	38.458	0.060	0.060	0.000	0.000	0.000	0.000
117	A	1810	GLU	-1	-0.887	-0.960	37.590	-0.070	-0.070	0.000	0.000	0.000	0.000
118	A	1811	LEU	0	0.020	0.024	35.652	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	1812	LEU	0	-0.042	-0.037	33.715	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	1813	MET	0	-0.019	-0.003	32.792	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	1814	ASN	0	0.049	0.027	32.617	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	1815	ILE	0	-0.038	-0.004	29.281	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	1816	GLU	-1	-0.796	-0.919	27.778	-0.129	-0.129	0.000	0.000	0.000	0.000
124	A	1817	HIS	0	-0.069	-0.047	27.744	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	1818	VAL	0	0.029	0.011	28.275	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	1819	TRP	0	-0.088	-0.038	26.452	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	1820	LEU	0	-0.049	-0.029	23.484	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	1821	GLY	0	0.081	0.064	23.063	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	1822	GLY	0	0.023	-0.011	22.248	0.011	0.011	0.000	0.000	0.000	0.000
130	A	1823	PHE	0	-0.051	-0.032	16.163	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	1824	ARG	1	0.819	0.896	20.502	0.122	0.122	0.000	0.000	0.000	0.000
132	A	1825	GLY	0	0.056	0.037	20.732	0.012	0.012	0.000	0.000	0.000	0.000
133	A	1826	VAL	0	-0.030	-0.012	16.912	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1827	PHE	0	-0.055	-0.044	19.268	0.005	0.005	0.000	0.000	0.000	0.000
135	A	1828	SER	0	-0.013	-0.022	21.288	0.024	0.024	0.000	0.000	0.000	0.000
136	A	1829	GLN	0	-0.033	-0.035	21.775	0.000	0.000	0.000	0.000	0.000	0.000
137	A	1830	HIS	0	-0.052	0.021	18.898	0.017	0.017	0.000	0.000	0.000	0.000
138	A	1831	GLY	0	0.001	-0.001	21.790	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	1832	ARG	1	0.886	0.925	13.442	0.206	0.206	0.000	0.000	0.000	0.000
140	A	1833	ARG	1	0.939	0.968	19.268	0.007	0.007	0.000	0.000	0.000	0.000
141	A	1834	PRO	0	0.012	0.006	15.643	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	1835	GLU	-1	-0.887	-0.941	16.631	0.148	0.148	0.000	0.000	0.000	0.000
143	A	1836	LEU	0	0.004	0.008	19.031	0.008	0.008	0.000	0.000	0.000	0.000
144	A	1837	LEU	0	-0.019	-0.005	13.658	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	1838	GLU	-1	-0.962	-0.985	13.158	0.319	0.319	0.000	0.000	0.000	0.000
146	A	1839	LYS	1	0.919	0.966	15.370	-0.090	-0.090	0.000	0.000	0.000	0.000
147	A	1840	PHE	0	0.021	0.010	16.496	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	1841	ARG	1	0.812	0.909	8.838	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	1842	ALA	0	-0.006	0.008	14.653	0.003	0.003	0.000	0.000	0.000	0.000
150	A	1843	MET	0	-0.035	-0.016	16.211	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	1844	PHE	0	0.007	0.004	14.506	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	1845	GLU	-1	-0.880	-0.968	10.681	0.319	0.319	0.000	0.000	0.000	0.000
153	A	1846	GLY	0	0.032	0.029	14.945	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	1847	VAL	0	-0.025	-0.009	18.284	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	1848	LEU	0	-0.032	-0.033	13.282	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	1849	ASP	-1	-0.923	-0.962	14.941	0.115	0.115	0.000	0.000	0.000	0.000
157	A	1850	LYS	1	0.761	0.890	17.365	0.008	0.008	0.000	0.000	0.000	0.000
158	A	1851	HIS	0	-0.066	-0.048	20.148	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	1852	LEU	0	0.005	0.012	15.098	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	1853	PRO	0	-0.073	-0.068	18.845	0.031	0.031	0.000	0.000	0.000	0.000
161	A	1854	SER	0	0.014	-0.001	14.662	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	1855	ARG	1	0.914	1.021	16.781	0.101	0.101	0.000	0.000	0.000	0.000
163	A	1872	LYS	1	0.946	0.967	7.734	0.329	0.329	0.000	0.000	0.000	0.000
164	A	1873	VAL	0	-0.045	-0.009	5.915	0.204	0.204	0.000	0.000	0.000	0.000
165	A	1874	VAL	0	0.047	0.037	4.063	0.016	0.301	0.002	-0.045	-0.242	0.000
166	A	1875	LEU	0	0.047	0.025	6.121	-1.285	-1.285	0.000	0.000	0.000	0.000
167	A	1876	ASP	-1	-0.838	-0.941	5.883	-0.958	-0.958	0.000	0.000	0.000	0.000
168	A	1877	GLY	0	0.047	0.018	7.201	0.218	0.218	0.000	0.000	0.000	0.000
169	A	1878	ASN	0	-0.007	-0.019	9.309	0.181	0.181	0.000	0.000	0.000	0.000
170	A	1879	VAL	0	-0.023	-0.007	9.527	0.044	0.044	0.000	0.000	0.000	0.000
171	A	1880	LEU	0	0.033	0.017	11.884	0.072	0.072	0.000	0.000	0.000	0.000
172	A	1881	GLU	-1	-0.870	-0.944	13.906	-0.070	-0.070	0.000	0.000	0.000	0.000
173	A	1882	LEU	0	-0.072	-0.028	14.619	0.028	0.028	0.000	0.000	0.000	0.000
174	A	1883	PHE	0	0.047	0.023	15.327	0.025	0.025	0.000	0.000	0.000	0.000
175	A	1884	ILE	0	-0.009	0.007	18.129	0.023	0.023	0.000	0.000	0.000	0.000
176	A	1885	GLY	0	-0.027	-0.023	19.777	0.017	0.017	0.000	0.000	0.000	0.000
177	A	1886	LEU	0	-0.020	0.004	21.534	0.005	0.005	0.000	0.000	0.000	0.000
178	A	1887	GLY	0	-0.003	0.003	23.807	0.008	0.008	0.000	0.000	0.000	0.000
179	A	1888	ASP	-1	-0.811	-0.888	25.995	-0.035	-0.035	0.000	0.000	0.000	0.000
180	A	1889	ALA	0	0.029	0.004	26.406	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1890	THR	0	-0.060	-0.038	28.429	0.004	0.004	0.000	0.000	0.000	0.000
182	A	1891	LYS	1	0.855	0.948	29.863	0.069	0.069	0.000	0.000	0.000	0.000
183	A	1892	SER	0	0.001	-0.015	33.699	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	1893	GLY	0	-0.012	-0.014	36.415	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	1894	ALA	0	-0.076	-0.024	30.699	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	1895	ASP	-1	-0.853	-0.921	31.336	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	1896	PHE	0	-0.050	-0.034	25.482	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	1897	ASP	-1	-0.794	-0.889	26.219	-0.102	-0.102	0.000	0.000	0.000	0.000
189	A	1898	GLU	-1	-0.870	-0.911	26.675	-0.130	-0.130	0.000	0.000	0.000	0.000
190	A	1899	GLU	-1	-0.834	-0.921	24.028	-0.144	-0.144	0.000	0.000	0.000	0.000
191	A	1900	LEU	0	-0.013	-0.030	22.068	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	1901	THR	0	0.018	0.008	21.618	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	1902	ASP	-1	-0.753	-0.856	21.911	-0.273	-0.273	0.000	0.000	0.000	0.000
194	A	1903	LEU	0	-0.058	-0.033	17.070	-0.043	-0.043	0.000	0.000	0.000	0.000
195	A	1904	LEU	0	0.018	0.003	17.172	-0.057	-0.057	0.000	0.000	0.000	0.000
196	A	1905	TYR	0	-0.006	0.003	18.043	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	1906	PHE	0	-0.008	0.007	12.786	-0.079	-0.079	0.000	0.000	0.000	0.000
198	A	1907	VAL	0	0.005	-0.004	13.059	-0.114	-0.114	0.000	0.000	0.000	0.000
199	A	1908	VAL	0	0.041	0.026	13.462	-0.093	-0.093	0.000	0.000	0.000	0.000
200	A	1909	ASP	-1	-0.832	-0.870	15.185	-0.462	-0.462	0.000	0.000	0.000	0.000
201	A	1910	ILE	0	-0.123	-0.068	8.796	-0.122	-0.122	0.000	0.000	0.000	0.000
202	A	1911	LEU	0	0.049	0.016	10.056	-0.236	-0.236	0.000	0.000	0.000	0.000
203	A	1912	GLN	0	0.034	0.026	11.388	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	1913	PHE	0	-0.104	-0.047	10.291	0.057	0.057	0.000	0.000	0.000	0.000
205	A	1914	HIS	0	-0.118	-0.058	6.152	-0.378	-0.378	0.000	0.000	0.000	0.000
206	A	1915	GLY	0	-0.059	-0.025	8.567	-0.062	-0.062	0.000	0.000	0.000	0.000
207	A	1916	GLU	-1	-0.897	-0.970	10.767	-0.210	-0.210	0.000	0.000	0.000	0.000
208	A	1917	ARG	1	0.896	0.939	12.416	0.397	0.397	0.000	0.000	0.000	0.000
209	A	1918	ASN	0	0.074	0.031	15.655	0.068	0.068	0.000	0.000	0.000	0.000
210	A	1919	ALA	0	0.001	0.014	18.628	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	1920	TYR	0	-0.004	-0.061	19.466	0.025	0.025	0.000	0.000	0.000	0.000
212	A	1921	ASP	-1	-0.887	-0.944	23.510	-0.137	-0.137	0.000	0.000	0.000	0.000
213	A	1922	GLU	-1	-1.083	-1.037	23.761	-0.118	-0.118	0.000	0.000	0.000	0.000
214	A	1923	ILE	0	-0.052	-0.022	19.662	0.005	0.005	0.000	0.000	0.000	0.000
215	A	1924	ASP	-1	-0.825	-0.843	23.691	-0.079	-0.079	0.000	0.000	0.000	0.000
216	A	1925	PHE	0	0.017	-0.019	20.899	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1926	ASP	-1	-0.863	-0.921	24.897	-0.104	-0.104	0.000	0.000	0.000	0.000
218	A	1927	SER	0	-0.088	-0.113	26.269	0.010	0.010	0.000	0.000	0.000	0.000
219	A	1928	MET	0	-0.066	-0.021	18.510	0.001	0.001	0.000	0.000	0.000	0.000
220	A	1929	VAL	0	0.013	0.023	23.339	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1930	VAL	0	0.017	0.014	25.206	0.006	0.006	0.000	0.000	0.000	0.000
222	A	1931	GLU	-1	-0.788	-0.895	23.726	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	1932	THR	0	-0.030	-0.027	20.420	0.005	0.005	0.000	0.000	0.000	0.000
224	A	1933	MET	0	0.011	0.006	22.801	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1934	ASP	-1	-0.930	-0.958	25.705	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1935	ALA	0	0.009	-0.005	21.326	0.010	0.010	0.000	0.000	0.000	0.000
227	A	1936	LEU	0	-0.035	-0.020	20.579	0.008	0.008	0.000	0.000	0.000	0.000
228	A	1937	MET	0	-0.019	-0.009	23.934	0.005	0.005	0.000	0.000	0.000	0.000
229	A	1938	ALA	0	-0.008	0.005	24.451	0.006	0.006	0.000	0.000	0.000	0.000
230	A	1939	TYR	0	-0.005	-0.009	19.772	0.009	0.009	0.000	0.000	0.000	0.000
231	A	1940	HIS	0	0.000	-0.009	23.796	0.015	0.015	0.000	0.000	0.000	0.000
232	A	1941	ALA	0	-0.007	0.007	26.762	0.003	0.003	0.000	0.000	0.000	0.000
233	A	1942	GLU	-1	-0.952	-0.974	24.896	0.069	0.069	0.000	0.000	0.000	0.000
234	A	1943	ALA	0	-0.030	-0.031	25.082	0.004	0.004	0.000	0.000	0.000	0.000
235	A	1944	ASN	0	-0.067	-0.059	26.937	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1945	ALA	0	-0.053	-0.007	30.311	0.001	0.001	0.000	0.000	0.000	0.000
237	A	1946	ALA	0	-0.039	-0.016	28.967	0.002	0.002	0.000	0.000	0.000	0.000
238	A	1947	PRO	0	-0.029	-0.001	29.267	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1948	GLU	-1	-0.854	-0.951	26.246	0.018	0.018	0.000	0.000	0.000	0.000
240	A	1949	SER	0	-0.024	-0.031	30.153	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	1950	ASP	-1	-0.963	-0.952	30.249	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	1951	SER	0	0.059	0.030	26.187	0.002	0.002	0.000	0.000	0.000	0.000
243	A	1952	HIS	0	-0.042	-0.036	28.541	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	1953	ALA	0	0.024	0.034	25.802	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1954	HIS	0	-0.031	-0.006	26.219	0.004	0.004	0.000	0.000	0.000	0.000
246	A	1955	THR	0	0.031	0.024	23.817	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	1956	ILE	0	-0.038	-0.015	24.448	0.007	0.007	0.000	0.000	0.000	0.000
248	A	1957	LEU	0	0.027	0.003	24.111	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	1958	VAL	0	-0.035	-0.025	23.411	0.011	0.011	0.000	0.000	0.000	0.000
250	A	1959	LEU	0	0.005	0.008	24.549	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	1960	ASP	-1	-0.803	-0.902	26.111	-0.135	-0.135	0.000	0.000	0.000	0.000
252	A	1961	LYS	1	0.901	0.954	27.697	0.105	0.105	0.000	0.000	0.000	0.000
253	A	1962	GLN	0	0.071	0.020	28.831	0.011	0.011	0.000	0.000	0.000	0.000
254	A	1963	LEU	0	0.014	0.004	26.627	0.003	0.003	0.000	0.000	0.000	0.000
255	A	1964	HIS	0	0.014	0.038	30.272	0.006	0.006	0.000	0.000	0.000	0.000
256	A	1965	VAL	0	0.021	0.019	32.760	0.004	0.004	0.000	0.000	0.000	0.000
257	A	1966	PHE	0	0.045	0.020	31.629	0.004	0.004	0.000	0.000	0.000	0.000
258	A	1967	PRO	0	0.013	0.023	32.950	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	1968	TRP	0	0.024	-0.004	27.649	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	1969	GLU	-1	-0.782	-0.885	30.622	-0.090	-0.090	0.000	0.000	0.000	0.000
261	A	1970	SER	0	-0.061	-0.034	31.976	0.007	0.007	0.000	0.000	0.000	0.000
262	A	1971	LEU	0	-0.006	0.005	28.338	0.003	0.003	0.000	0.000	0.000	0.000
263	A	1972	PRO	0	0.001	-0.003	31.574	0.004	0.004	0.000	0.000	0.000	0.000
264	A	1973	CYS	0	-0.062	-0.026	27.144	0.003	0.003	0.000	0.000	0.000	0.000
265	A	1974	LEU	0	-0.041	-0.022	26.247	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	1975	GLN	0	0.012	0.026	29.894	0.005	0.005	0.000	0.000	0.000	0.000
267	A	1976	GLY	0	-0.056	-0.031	33.337	0.002	0.002	0.000	0.000	0.000	0.000
268	A	1977	LEU	0	-0.017	0.004	27.876	0.006	0.006	0.000	0.000	0.000	0.000
269	A	1978	ALA	0	-0.031	-0.023	30.442	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	1979	VAL	0	0.035	0.010	28.014	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	1980	SER	0	-0.055	-0.028	29.147	0.004	0.004	0.000	0.000	0.000	0.000
272	A	1981	ARG	1	0.755	0.856	28.728	0.080	0.080	0.000	0.000	0.000	0.000
273	A	1982	ILE	0	0.005	-0.005	26.373	0.010	0.010	0.000	0.000	0.000	0.000
274	A	1983	PRO	0	-0.021	-0.012	28.232	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	1984	SER	0	0.034	0.012	26.415	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	1985	LEU	0	0.095	0.042	20.249	0.006	0.006	0.000	0.000	0.000	0.000
277	A	1986	ALA	0	0.003	0.008	24.837	0.008	0.008	0.000	0.000	0.000	0.000
278	A	1987	CYS	0	-0.046	-0.019	27.562	0.007	0.007	0.000	0.000	0.000	0.000
279	A	1988	LEU	0	0.049	0.033	24.028	0.005	0.005	0.000	0.000	0.000	0.000
280	A	1989	ARG	1	0.907	0.947	24.049	0.054	0.054	0.000	0.000	0.000	0.000
281	A	1990	LYS	1	0.924	0.964	27.586	0.042	0.042	0.000	0.000	0.000	0.000
282	A	1991	LEU	0	0.031	0.017	31.122	0.004	0.004	0.000	0.000	0.000	0.000
283	A	1992	LEU	0	-0.035	-0.014	26.060	0.004	0.004	0.000	0.000	0.000	0.000
284	A	1993	LEU	0	-0.072	-0.035	28.335	0.006	0.006	0.000	0.000	0.000	0.000
285	A	1994	ASP	-1	-0.876	-0.920	31.838	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	1995	ARG	1	0.766	0.883	28.650	0.022	0.022	0.000	0.000	0.000	0.000
287	A	1996	ARG	1	0.789	0.908	35.121	0.013	0.013	0.000	0.000	0.000	0.000
288	A	1997	ARG	1	0.973	0.970	36.289	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	1998	SER	0	0.010	-0.002	38.371	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	1999	SER	0	-0.034	-0.019	40.606	0.002	0.002	0.000	0.000	0.000	0.000
291	A	2000	SER	0	-0.035	-0.002	41.114	0.001	0.001	0.000	0.000	0.000	0.000
292	A	2011	ASP	-1	-0.844	-0.940	33.193	0.000	0.000	0.000	0.000	0.000	0.000
293	A	2012	PRO	0	0.054	0.049	29.988	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	2013	ARG	1	0.956	0.982	31.336	0.007	0.007	0.000	0.000	0.000	0.000
295	A	2014	SER	0	-0.122	-0.066	32.863	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	2015	ALA	0	0.002	0.004	29.123	0.000	0.000	0.000	0.000	0.000	0.000
297	A	2016	GLY	0	0.004	0.007	31.033	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	2017	HIS	0	0.067	0.035	33.274	0.004	0.004	0.000	0.000	0.000	0.000
299	A	2018	HIS	0	-0.051	-0.014	35.924	0.000	0.000	0.000	0.000	0.000	0.000
300	A	2019	ALA	0	0.014	-0.008	39.363	0.001	0.001	0.000	0.000	0.000	0.000
301	A	2020	PRO	0	-0.043	-0.022	42.323	0.000	0.000	0.000	0.000	0.000	0.000
302	A	2021	LEU	0	0.052	0.041	45.835	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	2022	SER	0	-0.036	-0.008	48.002	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	2023	GLY	0	0.014	0.005	49.754	0.000	0.000	0.000	0.000	0.000	0.000
305	A	2024	GLY	0	0.013	0.009	49.476	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	2025	THR	0	-0.005	-0.015	49.959	0.001	0.001	0.000	0.000	0.000	0.000
307	A	2026	TYR	0	0.003	-0.005	50.466	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	2027	ILE	0	0.019	0.013	51.376	0.001	0.001	0.000	0.000	0.000	0.000
309	A	2028	LEU	0	-0.040	-0.013	53.139	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	2029	ASN	0	0.002	-0.002	55.259	0.000	0.000	0.000	0.000	0.000	0.000
311	A	2030	PRO	0	0.015	0.021	54.269	0.001	0.001	0.000	0.000	0.000	0.000
312	A	2031	SER	0	-0.049	-0.062	57.561	0.000	0.000	0.000	0.000	0.000	0.000
313	A	2032	SER	0	-0.001	-0.011	59.222	0.001	0.001	0.000	0.000	0.000	0.000
314	A	2033	ASP	-1	-0.826	-0.868	58.606	-0.027	-0.027	0.000	0.000	0.000	0.000
315	A	2034	LEU	0	0.027	0.028	54.199	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2035	LEU	0	0.010	-0.011	58.266	0.001	0.001	0.000	0.000	0.000	0.000
317	A	2036	SER	0	-0.028	-0.021	56.664	0.001	0.001	0.000	0.000	0.000	0.000
318	A	2037	THR	0	0.037	0.018	53.737	0.001	0.001	0.000	0.000	0.000	0.000
319	A	2038	GLN	0	-0.016	-0.018	56.284	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2039	LYS	1	0.924	0.964	58.702	0.019	0.019	0.000	0.000	0.000	0.000
321	A	2040	THR	0	-0.050	-0.025	54.216	0.001	0.001	0.000	0.000	0.000	0.000
322	A	2041	PHE	0	0.022	0.006	50.845	0.001	0.001	0.000	0.000	0.000	0.000
323	A	2042	GLU	-1	-0.886	-0.915	56.109	-0.017	-0.017	0.000	0.000	0.000	0.000
324	A	2043	SER	0	-0.009	-0.020	59.048	0.001	0.001	0.000	0.000	0.000	0.000
325	A	2044	LEU	0	0.021	0.022	54.254	0.001	0.001	0.000	0.000	0.000	0.000
326	A	2045	PHE	0	0.046	0.008	51.349	0.001	0.001	0.000	0.000	0.000	0.000
327	A	2046	SER	0	-0.040	-0.010	56.033	0.001	0.001	0.000	0.000	0.000	0.000
328	A	2047	THR	0	-0.001	-0.017	58.749	0.001	0.001	0.000	0.000	0.000	0.000
329	A	2048	HIS	0	0.029	0.005	54.037	0.001	0.001	0.000	0.000	0.000	0.000
330	A	2049	LEU	0	-0.025	0.004	51.156	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2050	HIS	0	-0.066	-0.043	54.807	0.001	0.001	0.000	0.000	0.000	0.000
332	A	2051	SER	0	-0.041	-0.016	57.698	0.001	0.001	0.000	0.000	0.000	0.000
333	A	2052	PRO	0	-0.031	-0.001	56.088	0.001	0.001	0.000	0.000	0.000	0.000
334	A	2053	ASN	0	-0.043	-0.014	52.785	0.001	0.001	0.000	0.000	0.000	0.000
335	A	2054	SER	0	-0.006	-0.016	53.898	0.000	0.000	0.000	0.000	0.000	0.000
336	A	2055	TRP	0	-0.005	0.004	48.315	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	2056	THR	0	-0.003	-0.006	54.288	0.001	0.001	0.000	0.000	0.000	0.000
338	A	2057	ARG	1	0.931	0.975	55.100	0.013	0.013	0.000	0.000	0.000	0.000
339	A	2058	ILE	0	-0.033	-0.016	55.249	0.001	0.001	0.000	0.000	0.000	0.000
340	A	2059	ILE	0	0.002	-0.012	57.223	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	2060	SER	0	-0.013	0.004	59.557	0.001	0.001	0.000	0.000	0.000	0.000
342	A	2061	ARG	1	0.793	0.875	59.813	0.019	0.019	0.000	0.000	0.000	0.000
343	A	2062	PRO	0	0.021	0.021	57.972	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	2063	PRO	0	-0.025	0.002	53.964	0.001	0.001	0.000	0.000	0.000	0.000
345	A	2064	THR	0	0.009	-0.004	56.681	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	2065	GLU	-1	-0.672	-0.834	52.375	-0.028	-0.028	0.000	0.000	0.000	0.000
347	A	2066	PRO	0	-0.013	-0.024	53.459	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2067	GLU	-1	-0.770	-0.848	54.368	-0.019	-0.019	0.000	0.000	0.000	0.000
349	A	2068	PHE	0	0.017	0.012	47.606	0.000	0.000	0.000	0.000	0.000	0.000
350	A	2069	LEU	0	0.033	0.006	48.608	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	2070	SER	0	-0.006	0.011	49.677	0.000	0.000	0.000	0.000	0.000	0.000
352	A	2071	ALA	0	0.036	0.013	50.313	0.001	0.001	0.000	0.000	0.000	0.000
353	A	2072	LEU	0	-0.018	-0.016	44.813	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2073	THR	0	0.017	0.017	45.728	0.000	0.000	0.000	0.000	0.000	0.000
355	A	2074	HIS	0	-0.080	-0.046	47.278	0.002	0.002	0.000	0.000	0.000	0.000
356	A	2075	SER	0	-0.021	0.006	48.492	0.001	0.001	0.000	0.000	0.000	0.000
357	A	2076	PRO	0	-0.019	-0.002	44.609	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	2077	ILE	0	0.005	0.010	43.790	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	2078	LEU	0	0.004	0.005	45.378	0.002	0.002	0.000	0.000	0.000	0.000
360	A	2079	LEU	0	-0.030	-0.014	46.145	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	2080	TYR	0	-0.024	-0.029	47.715	0.003	0.003	0.000	0.000	0.000	0.000
362	A	2081	PHE	0	0.040	0.012	48.804	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	2082	GLY	0	0.059	0.002	50.824	0.002	0.002	0.000	0.000	0.000	0.000
364	A	2083	HIS	0	-0.025	-0.014	50.900	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	2084	GLY	0	0.042	0.039	48.014	0.001	0.001	0.000	0.000	0.000	0.000
366	A	2085	SER	0	0.033	-0.005	44.979	0.001	0.001	0.000	0.000	0.000	0.000
367	A	2086	GLY	0	0.033	0.026	46.633	0.001	0.001	0.000	0.000	0.000	0.000
368	A	2087	ALA	0	-0.004	0.003	47.158	0.001	0.001	0.000	0.000	0.000	0.000
369	A	2088	GLN	0	-0.049	-0.031	49.125	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2089	TYR	0	-0.031	-0.023	51.943	0.002	0.002	0.000	0.000	0.000	0.000
371	A	2090	ILE	0	-0.036	-0.011	48.500	0.002	0.002	0.000	0.000	0.000	0.000
372	A	2091	ARG	1	0.865	0.925	49.544	0.025	0.025	0.000	0.000	0.000	0.000
373	A	2092	SER	0	0.077	0.025	44.575	0.001	0.001	0.000	0.000	0.000	0.000
374	A	2093	ARG	1	0.897	0.942	45.330	0.030	0.030	0.000	0.000	0.000	0.000
375	A	2094	ASN	0	-0.038	-0.033	46.758	0.001	0.001	0.000	0.000	0.000	0.000
376	A	2095	ILE	0	0.032	0.022	42.738	0.001	0.001	0.000	0.000	0.000	0.000
377	A	2096	ARG	1	0.923	0.954	41.087	0.043	0.043	0.000	0.000	0.000	0.000
378	A	2097	HIS	0	-0.035	-0.012	43.444	0.001	0.001	0.000	0.000	0.000	0.000
379	A	2098	LEU	0	-0.073	-0.014	44.201	0.002	0.002	0.000	0.000	0.000	0.000
380	A	2099	ASP	-1	-0.917	-0.946	43.514	-0.020	-0.020	0.000	0.000	0.000	0.000
381	A	2100	HIS	0	0.011	-0.005	38.604	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	2101	CYS	0	-0.054	-0.004	41.098	0.001	0.001	0.000	0.000	0.000	0.000
383	A	2102	ARG	1	0.913	0.964	41.183	0.015	0.015	0.000	0.000	0.000	0.000
384	A	2103	ALA	0	-0.050	-0.014	42.144	0.000	0.000	0.000	0.000	0.000	0.000
385	A	2104	THR	0	-0.004	-0.001	39.617	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	2105	VAL	0	-0.023	-0.012	41.025	0.002	0.002	0.000	0.000	0.000	0.000
387	A	2106	LEU	0	-0.009	-0.008	41.684	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	2107	LEU	0	-0.024	-0.015	42.516	0.002	0.002	0.000	0.000	0.000	0.000
389	A	2108	MET	0	-0.012	0.005	43.777	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	2109	GLY	0	0.068	0.032	46.291	0.002	0.002	0.000	0.000	0.000	0.000
391	A	2110	CYS	0	-0.046	0.024	46.210	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	2111	SER	0	0.038	0.001	43.792	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2112	SER	0	-0.070	-0.024	43.576	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	2113	ALA	0	-0.026	-0.025	38.652	0.001	0.001	0.000	0.000	0.000	0.000
395	A	2114	ALA	0	-0.077	-0.044	40.299	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	2115	LEU	0	-0.004	0.010	36.815	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	2116	THR	0	0.025	0.028	39.830	0.003	0.003	0.000	0.000	0.000	0.000
398	A	2117	ALA	0	0.025	0.011	41.800	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2118	LYS	1	0.935	0.965	39.981	0.070	0.070	0.000	0.000	0.000	0.000
400	A	2119	GLY	0	0.037	0.018	38.443	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	2120	GLU	-1	-0.978	-0.990	35.618	-0.095	-0.095	0.000	0.000	0.000	0.000
402	A	2121	PHE	0	0.031	0.018	33.307	0.006	0.006	0.000	0.000	0.000	0.000
403	A	2122	GLU	-1	-0.877	-0.961	34.975	-0.068	-0.068	0.000	0.000	0.000	0.000
404	A	2123	PRO	0	-0.016	-0.017	35.242	0.003	0.003	0.000	0.000	0.000	0.000
405	A	2124	SER	0	-0.052	-0.032	36.787	0.003	0.003	0.000	0.000	0.000	0.000
406	A	2125	GLY	0	0.086	0.045	39.374	0.003	0.003	0.000	0.000	0.000	0.000
407	A	2126	PRO	0	-0.015	-0.028	40.315	0.001	0.001	0.000	0.000	0.000	0.000
408	A	2127	VAL	0	0.053	0.038	35.916	0.002	0.002	0.000	0.000	0.000	0.000
409	A	2128	TRP	0	0.069	0.047	30.793	0.002	0.002	0.000	0.000	0.000	0.000
410	A	2129	ASN	0	-0.081	-0.044	36.752	0.002	0.002	0.000	0.000	0.000	0.000
411	A	2130	TYR	0	0.052	0.019	39.360	0.003	0.003	0.000	0.000	0.000	0.000
412	A	2131	MET	0	-0.032	-0.005	33.965	0.000	0.000	0.000	0.000	0.000	0.000
413	A	2132	LEU	0	-0.029	-0.012	34.189	0.001	0.001	0.000	0.000	0.000	0.000
414	A	2133	ALA	0	-0.024	-0.019	36.543	0.003	0.003	0.000	0.000	0.000	0.000
415	A	2134	GLY	0	-0.003	0.001	36.563	0.003	0.003	0.000	0.000	0.000	0.000
416	A	2135	ALA	0	-0.010	0.005	37.650	0.002	0.002	0.000	0.000	0.000	0.000
417	A	2136	PRO	0	-0.014	-0.001	35.770	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	2137	ALA	0	0.025	-0.006	34.878	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	2138	VAL	0	-0.015	-0.009	36.791	0.003	0.003	0.000	0.000	0.000	0.000
420	A	2139	VAL	0	-0.018	-0.001	37.527	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	2140	GLY	0	0.007	-0.002	39.303	0.003	0.003	0.000	0.000	0.000	0.000
422	A	2141	THR	0	-0.013	-0.023	40.011	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	2142	LEU	0	-0.028	-0.019	35.703	0.001	0.001	0.000	0.000	0.000	0.000
424	A	2143	TRP	0	-0.020	-0.010	38.295	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	2144	ASP	-1	-0.819	-0.881	43.463	-0.045	-0.045	0.000	0.000	0.000	0.000
426	A	2145	VAL	0	-0.008	-0.031	44.975	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	2146	THR	0	0.024	-0.008	48.053	0.001	0.001	0.000	0.000	0.000	0.000
428	A	2147	ASP	-1	-0.834	-0.923	50.522	-0.032	-0.032	0.000	0.000	0.000	0.000
429	A	2148	ARG	1	0.927	0.956	52.120	0.028	0.028	0.000	0.000	0.000	0.000
430	A	2149	ASP	-1	-0.732	-0.833	48.260	-0.038	-0.038	0.000	0.000	0.000	0.000
431	A	2150	ILE	0	0.059	0.033	44.374	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	2151	ASP	-1	-0.786	-0.909	47.672	-0.030	-0.030	0.000	0.000	0.000	0.000
433	A	2152	ARG	1	0.814	0.909	48.857	0.033	0.033	0.000	0.000	0.000	0.000
434	A	2153	PHE	0	0.032	0.017	40.385	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	0.029	-0.008	46.621	0.001	0.001	0.000	0.000	0.000	0.000
437	A	2156	GLY	0	-0.015	-0.006	45.347	0.002	0.002	0.000	0.000	0.000	0.000
438	A	2157	VAL	0	-0.016	0.000	41.504	0.001	0.001	0.000	0.000	0.000	0.000
439	A	2158	LEU	0	-0.023	-0.025	43.525	0.001	0.001	0.000	0.000	0.000	0.000
440	A	2159	GLU	-1	-0.782	-0.867	46.169	-0.021	-0.021	0.000	0.000	0.000	0.000
441	A	2160	GLY	0	-0.005	-0.003	42.534	0.002	0.002	0.000	0.000	0.000	0.000
442	A	2161	TRP	0	-0.038	-0.038	39.716	0.001	0.001	0.000	0.000	0.000	0.000
443	A	2162	GLY	0	0.049	0.040	42.458	0.002	0.002	0.000	0.000	0.000	0.000
444	A	2163	VAL	0	-0.038	0.000	45.215	0.002	0.002	0.000	0.000	0.000	0.000
445	A	2164	LEU	0	-0.034	-0.038	47.619	0.001	0.001	0.000	0.000	0.000	0.000
446	A	2165	PRO	0	-0.035	-0.019	48.988	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2166	GLU	-1	-0.820	-0.932	46.132	-0.020	-0.020	0.000	0.000	0.000	0.000
448	A	2167	GLY	0	-0.030	-0.014	50.173	0.001	0.001	0.000	0.000	0.000	0.000
449	A	2168	CYS	0	-0.076	-0.011	52.133	0.000	0.000	0.000	0.000	0.000	0.000
450	A	2169	MET	0	-0.056	-0.023	50.449	0.000	0.000	0.000	0.000	0.000	0.000
451	A	2170	GLY	0	-0.045	-0.005	53.546	0.000	0.000	0.000	0.000	0.000	0.000
452	A	2179	GLY	0	0.033	0.004	50.769	0.000	0.000	0.000	0.000	0.000	0.000
453	A	2180	ARG	1	0.826	0.900	47.018	0.012	0.012	0.000	0.000	0.000	0.000
454	A	2181	ASN	0	0.039	0.046	42.235	0.002	0.002	0.000	0.000	0.000	0.000
455	A	2182	GLY	0	0.022	-0.003	41.716	0.001	0.001	0.000	0.000	0.000	0.000
456	A	2183	LEU	0	-0.009	0.011	37.466	0.000	0.000	0.000	0.000	0.000	0.000
457	A	2184	SER	0	-0.026	-0.031	33.562	0.001	0.001	0.000	0.000	0.000	0.000
458	A	2185	LEU	0	0.008	-0.005	36.582	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	2186	VAL	0	0.021	0.013	31.357	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	2187	GLN	0	0.054	0.019	32.615	0.000	0.000	0.000	0.000	0.000	0.000
461	A	2188	ALA	0	-0.030	-0.010	35.415	0.000	0.000	0.000	0.000	0.000	0.000
462	A	2189	VAL	0	-0.024	-0.014	36.667	0.000	0.000	0.000	0.000	0.000	0.000
463	A	2190	ALA	0	-0.011	-0.005	34.430	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	2191	LYS	1	1.019	1.008	36.470	0.028	0.028	0.000	0.000	0.000	0.000
465	A	2192	ALA	0	-0.037	-0.008	39.261	0.001	0.001	0.000	0.000	0.000	0.000
466	A	2193	ARG	1	0.910	0.938	34.485	0.066	0.066	0.000	0.000	0.000	0.000
467	A	2194	ASP	-1	-0.859	-0.909	40.660	-0.044	-0.044	0.000	0.000	0.000	0.000
468	A	2195	ARG	1	0.781	0.874	42.927	0.029	0.029	0.000	0.000	0.000	0.000
469	A	2196	CYS	0	-0.113	-0.033	44.925	0.001	0.001	0.000	0.000	0.000	0.000
470	A	2197	ARG	1	0.890	0.935	46.694	0.032	0.032	0.000	0.000	0.000	0.000
471	A	2198	PHE	0	0.005	0.013	46.118	0.000	0.000	0.000	0.000	0.000	0.000
472	A	2199	ARG	1	0.908	0.939	38.869	0.052	0.052	0.000	0.000	0.000	0.000
473	A	2200	TYR	0	0.011	-0.005	37.384	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	2201	VAL	0	0.012	0.007	41.656	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	2202	THR	0	-0.078	-0.068	44.621	0.000	0.000	0.000	0.000	0.000	0.000
476	A	2203	ALA	0	-0.003	-0.010	41.194	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	2204	ALA	0	-0.009	0.010	37.916	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	2205	ALA	0	0.007	0.023	37.950	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	2206	ALA	0	-0.028	0.004	39.494	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2207	VAL	0	0.021	0.021	34.763	-0.003	-0.003	0.000	0.000	0.000	0.000
481	A	2208	VAL	0	-0.002	-0.011	33.740	0.005	0.005	0.000	0.000	0.000	0.000
482	A	2209	TYR	0	-0.007	-0.028	32.219	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	2210	GLY	0	0.055	0.008	31.893	0.006	0.006	0.000	0.000	0.000	0.000
484	A	2211	ILE	0	-0.049	-0.007	29.418	-0.006	-0.006	0.000	0.000	0.000	0.000
485	A	2212	PRO	0	0.007	-0.007	30.269	0.003	0.003	0.000	0.000	0.000	0.000
486	A	2213	VAL	0	0.007	0.021	33.212	0.003	0.003	0.000	0.000	0.000	0.000
487	A	2214	TYR	0	0.010	0.000	33.611	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	2215	VAL	0	0.016	0.012	38.896	0.001	0.001	0.000	0.000	0.000	0.000
489	A	2216	ASP	-1	-0.795	-0.897	42.573	-0.006	-0.006	0.000	0.000	0.000	0.000
490	A	2217	VAL	0	-0.001	-0.032	44.053	0.000	0.000	0.000	0.000	0.000	0.000
491	A	2218	ASP	-1	-0.870	-0.926	47.325	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	2219	GLY	0	-0.040	-0.004	46.260	0.001	0.001	0.000	0.000	0.000	0.000
493	A	2220	LYS	1	0.939	0.962	47.151	0.006	0.006	0.000	0.000	0.000	0.000

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