FMO DATABASE

FMODB ID: R9L48

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	OptHSide
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	-9695376.378135
FMO2-HF: Nuclear repulsion	9502363.295309
FMO2-HF: Total energy	-193013.082827
FMO2-MP2: Total energy	-193576.777571

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.
-7.015	-3.458	0.595	-1.791	-2.36	-0.009

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 : -0.007 / q_NPA : -0.009

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	0.028	2.691	-2.970	0.126	0.585	-1.687	-1.993	-0.008
4	A	1686	SER	0	0.003	-0.020	4.978	0.582	0.632	-0.001	-0.003	-0.046	0.000
5	A	1687	ALA	0	0.002	-0.011	7.615	0.352	0.352	0.000	0.000	0.000	0.000
6	A	1688	PRO	0	0.064	0.051	9.465	-0.194	-0.194	0.000	0.000	0.000	0.000
7	A	1689	ARG	1	0.887	0.934	10.535	0.828	0.828	0.000	0.000	0.000	0.000
8	A	1690	ARG	1	0.957	0.976	9.470	0.225	0.225	0.000	0.000	0.000	0.000
9	A	1691	SER	0	0.042	0.037	6.014	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	1692	SER	0	-0.001	-0.003	8.226	0.150	0.150	0.000	0.000	0.000	0.000
11	A	1693	LEU	0	0.076	0.026	7.699	0.006	0.006	0.000	0.000	0.000	0.000
12	A	1694	GLY	0	0.001	0.005	10.548	0.038	0.038	0.000	0.000	0.000	0.000
13	A	1695	PHE	0	0.036	0.017	10.961	0.016	0.016	0.000	0.000	0.000	0.000
14	A	1696	THR	0	0.014	-0.009	6.702	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	1697	LEU	0	-0.031	-0.014	10.112	0.033	0.033	0.000	0.000	0.000	0.000
16	A	1698	ASP	-1	-0.938	-0.972	12.231	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	1699	LEU	0	0.040	0.024	10.351	0.002	0.002	0.000	0.000	0.000	0.000
18	A	1700	HIS	0	0.039	0.010	6.913	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	1701	ARG	1	0.902	0.955	12.570	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	1702	ILE	0	0.011	0.016	16.014	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	1703	GLN	0	-0.019	-0.030	13.326	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	1704	ARG	1	0.838	0.893	15.590	-0.140	-0.140	0.000	0.000	0.000	0.000
23	A	1705	ASP	-1	-0.841	-0.888	17.151	0.089	0.089	0.000	0.000	0.000	0.000
24	A	1706	TYR	0	-0.069	-0.037	19.847	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	1707	ILE	0	0.018	0.017	17.242	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	1708	ASP	-1	-0.834	-0.920	16.500	0.053	0.053	0.000	0.000	0.000	0.000
27	A	1709	LEU	0	-0.072	-0.032	19.709	0.008	0.008	0.000	0.000	0.000	0.000
28	A	1710	VAL	0	-0.054	-0.024	21.838	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	1711	PRO	0	-0.022	-0.010	22.737	0.004	0.004	0.000	0.000	0.000	0.000
30	A	1712	LYS	1	1.000	0.986	18.953	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	1713	HIS	0	-0.022	0.006	21.872	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	1714	TRP	0	-0.015	-0.019	23.820	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	1715	HIS	0	0.025	0.035	19.770	0.008	0.008	0.000	0.000	0.000	0.000
34	A	1716	VAL	0	-0.009	-0.008	20.153	0.008	0.008	0.000	0.000	0.000	0.000
35	A	1717	ILE	0	0.010	0.009	19.478	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	1718	SER	0	-0.031	-0.009	19.876	0.020	0.020	0.000	0.000	0.000	0.000
37	A	1719	LEU	0	0.011	0.012	20.783	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	1720	SER	0	0.002	-0.014	21.756	0.022	0.022	0.000	0.000	0.000	0.000
39	A	1721	LEU	0	0.016	0.021	23.332	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	1722	SER	0	-0.048	-0.036	22.210	0.014	0.014	0.000	0.000	0.000	0.000
41	A	1723	ASP	-1	-0.911	-0.966	23.540	-0.161	-0.161	0.000	0.000	0.000	0.000
42	A	1724	GLY	0	-0.060	-0.026	25.595	0.011	0.011	0.000	0.000	0.000	0.000
43	A	1725	GLY	0	-0.004	0.007	26.687	0.009	0.009	0.000	0.000	0.000	0.000
44	A	1726	HIS	0	0.009	0.006	25.352	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	1727	ASP	-1	-0.814	-0.897	21.252	-0.307	-0.307	0.000	0.000	0.000	0.000
46	A	1728	LEU	0	-0.011	0.007	22.606	0.022	0.022	0.000	0.000	0.000	0.000
47	A	1729	CYS	0	-0.056	-0.027	19.031	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	1730	ILE	0	0.013	-0.005	18.273	0.037	0.037	0.000	0.000	0.000	0.000
49	A	1731	THR	0	-0.021	-0.009	14.548	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	1732	ARG	1	0.828	0.908	15.278	0.291	0.291	0.000	0.000	0.000	0.000
51	A	1733	LEU	0	0.004	-0.007	14.467	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	1734	GLN	0	0.057	0.003	15.836	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	1735	ALA	0	0.049	0.041	16.039	0.008	0.008	0.000	0.000	0.000	0.000
54	A	1736	GLY	0	-0.054	-0.032	15.453	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	1737	GLN	0	-0.011	0.016	13.180	-0.054	-0.054	0.000	0.000	0.000	0.000
56	A	1738	ALA	0	0.023	0.015	8.138	0.046	0.046	0.000	0.000	0.000	0.000
57	A	1739	PRO	0	-0.011	-0.011	9.627	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	1740	PHE	0	0.042	0.035	9.735	-0.093	-0.093	0.000	0.000	0.000	0.000
59	A	1741	VAL	0	-0.030	-0.021	11.130	0.088	0.088	0.000	0.000	0.000	0.000
60	A	1742	LEU	0	0.015	0.027	12.477	-0.112	-0.112	0.000	0.000	0.000	0.000
61	A	1743	ARG	1	0.835	0.901	15.262	0.365	0.365	0.000	0.000	0.000	0.000
62	A	1744	LEU	0	0.037	0.021	17.520	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	1745	PRO	0	0.028	0.024	19.635	0.035	0.035	0.000	0.000	0.000	0.000
64	A	1746	LEU	0	-0.022	-0.023	22.881	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	1747	GLU	-1	-0.945	-0.983	26.056	-0.184	-0.184	0.000	0.000	0.000	0.000
66	A	1748	ARG	1	0.692	0.825	21.868	0.334	0.334	0.000	0.000	0.000	0.000
67	A	1749	ALA	0	0.029	0.037	25.264	0.000	0.000	0.000	0.000	0.000	0.000
68	A	1761	VAL	0	0.027	-0.005	34.062	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	1762	PHE	0	0.001	0.014	31.956	0.010	0.010	0.000	0.000	0.000	0.000
70	A	1763	ASP	-1	-0.712	-0.847	30.981	-0.155	-0.155	0.000	0.000	0.000	0.000
71	A	1764	PHE	0	0.060	0.011	29.587	0.011	0.011	0.000	0.000	0.000	0.000
72	A	1765	HIS	0	-0.063	-0.027	31.595	0.008	0.008	0.000	0.000	0.000	0.000
73	A	1766	THR	0	-0.005	-0.023	34.902	0.011	0.011	0.000	0.000	0.000	0.000
74	A	1767	GLY	0	0.024	0.017	34.182	0.006	0.006	0.000	0.000	0.000	0.000
75	A	1768	ARG	1	0.811	0.891	34.199	0.111	0.111	0.000	0.000	0.000	0.000
76	A	1769	ALA	0	-0.028	-0.018	35.939	0.007	0.007	0.000	0.000	0.000	0.000
77	A	1770	GLU	-1	-0.772	-0.881	38.681	-0.089	-0.089	0.000	0.000	0.000	0.000
78	A	1771	LEU	0	-0.027	-0.009	35.569	0.005	0.005	0.000	0.000	0.000	0.000
79	A	1772	LEU	0	-0.034	-0.031	38.232	0.006	0.006	0.000	0.000	0.000	0.000
80	A	1773	GLU	-1	-0.876	-0.895	41.219	-0.070	-0.070	0.000	0.000	0.000	0.000
81	A	1774	ILE	0	0.078	0.031	40.814	0.005	0.005	0.000	0.000	0.000	0.000
82	A	1775	ILE	0	-0.021	-0.007	39.366	0.005	0.005	0.000	0.000	0.000	0.000
83	A	1776	LYS	1	0.777	0.876	43.823	0.074	0.074	0.000	0.000	0.000	0.000
84	A	1777	GLU	-1	-0.871	-0.925	46.802	-0.070	-0.070	0.000	0.000	0.000	0.000
85	A	1778	ILE	0	0.044	0.020	43.875	0.004	0.004	0.000	0.000	0.000	0.000
86	A	1779	ASN	0	0.052	0.020	45.924	0.002	0.002	0.000	0.000	0.000	0.000
87	A	1780	ARG	1	0.862	0.916	49.012	0.051	0.051	0.000	0.000	0.000	0.000
88	A	1781	THR	0	-0.011	0.001	50.649	0.002	0.002	0.000	0.000	0.000	0.000
89	A	1782	CYS	0	-0.074	-0.014	49.722	0.002	0.002	0.000	0.000	0.000	0.000
90	A	1783	HIS	0	-0.050	-0.030	50.811	0.003	0.003	0.000	0.000	0.000	0.000
91	A	1784	ASP	-1	-0.770	-0.850	55.179	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	1785	SER	0	-0.058	-0.032	55.481	0.001	0.001	0.000	0.000	0.000	0.000
93	A	1786	ARG	1	0.883	0.917	57.983	0.036	0.036	0.000	0.000	0.000	0.000
94	A	1787	ASP	-1	-0.863	-0.931	60.924	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	1788	MET	0	0.042	0.011	58.855	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1789	ALA	0	-0.080	-0.048	61.935	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1790	ALA	0	-0.042	-0.010	63.574	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1791	LYS	1	0.795	0.899	62.993	0.041	0.041	0.000	0.000	0.000	0.000
99	A	1792	GLY	0	-0.019	0.009	66.421	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1793	GLU	-1	-0.821	-0.911	62.457	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	1794	ARG	1	0.944	0.955	60.521	0.037	0.037	0.000	0.000	0.000	0.000
102	A	1795	GLU	-1	-0.921	-0.955	59.169	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	1796	LYS	1	0.904	0.942	56.625	0.051	0.051	0.000	0.000	0.000	0.000
104	A	1797	TRP	0	-0.017	-0.019	54.579	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	1798	TRP	0	-0.059	-0.034	52.541	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	1799	ALA	0	0.040	0.017	53.554	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	1800	GLU	-1	-0.862	-0.913	52.830	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	1801	ARG	1	0.900	0.938	49.087	0.055	0.055	0.000	0.000	0.000	0.000
109	A	1802	GLU	-1	-0.932	-0.973	48.813	-0.066	-0.066	0.000	0.000	0.000	0.000
110	A	1803	ALA	0	-0.007	-0.001	48.198	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	1804	LEU	0	-0.010	-0.007	46.516	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	1805	ASP	-1	-0.833	-0.914	44.534	-0.084	-0.084	0.000	0.000	0.000	0.000
113	A	1806	GLN	0	-0.028	-0.032	43.178	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	1807	ARG	1	0.845	0.895	42.608	0.079	0.079	0.000	0.000	0.000	0.000
115	A	1808	LEU	0	-0.024	-0.003	38.535	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	1809	LYS	1	0.899	0.943	38.604	0.100	0.100	0.000	0.000	0.000	0.000
117	A	1810	GLU	-1	-0.855	-0.926	37.750	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	1811	LEU	0	0.002	0.019	35.963	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	1812	LEU	0	-0.040	-0.028	33.887	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	1813	MET	0	0.010	0.017	32.947	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	1814	ASN	0	0.014	0.006	32.777	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	1815	ILE	0	-0.028	-0.001	29.475	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	1816	GLU	-1	-0.773	-0.898	27.937	-0.200	-0.200	0.000	0.000	0.000	0.000
124	A	1817	HIS	0	-0.058	-0.034	27.906	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	1818	VAL	0	0.023	0.008	28.428	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	1819	TRP	0	-0.082	-0.039	26.602	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	1820	LEU	0	-0.041	-0.023	23.601	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	1821	GLY	0	0.081	0.065	23.218	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	1822	GLY	0	0.028	-0.009	22.433	0.012	0.012	0.000	0.000	0.000	0.000
130	A	1823	PHE	0	-0.046	-0.033	16.388	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	1824	ARG	1	0.781	0.884	20.677	0.235	0.235	0.000	0.000	0.000	0.000
132	A	1825	GLY	0	0.058	0.037	20.948	0.020	0.020	0.000	0.000	0.000	0.000
133	A	1826	VAL	0	-0.033	-0.014	17.146	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1827	PHE	0	-0.051	-0.046	19.493	0.019	0.019	0.000	0.000	0.000	0.000
135	A	1828	SER	0	-0.001	-0.001	21.580	0.035	0.035	0.000	0.000	0.000	0.000
136	A	1829	GLN	0	-0.043	-0.039	22.016	0.001	0.001	0.000	0.000	0.000	0.000
137	A	1830	HIS	0	-0.059	-0.002	19.299	0.040	0.040	0.000	0.000	0.000	0.000
138	A	1831	GLY	0	0.005	0.002	22.041	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	1832	ARG	1	0.841	0.903	13.459	0.349	0.349	0.000	0.000	0.000	0.000
140	A	1833	ARG	1	0.892	0.927	19.267	0.140	0.140	0.000	0.000	0.000	0.000
141	A	1834	PRO	0	0.013	0.008	15.525	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	1835	GLU	-1	-0.884	-0.939	16.631	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	1836	LEU	0	-0.019	-0.004	19.030	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	1837	LEU	0	-0.022	-0.003	13.838	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	1838	GLU	-1	-0.964	-0.983	13.144	-0.142	-0.142	0.000	0.000	0.000	0.000
146	A	1839	LYS	1	0.834	0.899	15.364	0.111	0.111	0.000	0.000	0.000	0.000
147	A	1840	PHE	0	0.027	0.010	16.630	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	1841	ARG	1	0.774	0.871	8.526	1.119	1.119	0.000	0.000	0.000	0.000
149	A	1842	ALA	0	-0.012	0.005	14.453	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	1843	MET	0	-0.036	-0.012	15.811	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	1844	PHE	0	0.009	0.000	14.128	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	1845	GLU	-1	-0.851	-0.937	10.100	-1.025	-1.025	0.000	0.000	0.000	0.000
153	A	1846	GLY	0	0.032	0.027	14.173	0.010	0.010	0.000	0.000	0.000	0.000
154	A	1847	VAL	0	-0.024	-0.011	17.485	0.023	0.023	0.000	0.000	0.000	0.000
155	A	1848	LEU	0	-0.026	-0.027	12.620	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1849	ASP	-1	-0.949	-0.974	14.403	-0.491	-0.491	0.000	0.000	0.000	0.000
157	A	1850	LYS	1	0.709	0.854	16.833	0.285	0.285	0.000	0.000	0.000	0.000
158	A	1851	HIS	0	-0.041	-0.041	19.729	0.033	0.033	0.000	0.000	0.000	0.000
159	A	1852	LEU	0	-0.008	0.006	15.063	0.001	0.001	0.000	0.000	0.000	0.000
160	A	1853	PRO	0	-0.068	-0.066	18.738	0.033	0.033	0.000	0.000	0.000	0.000
161	A	1854	SER	0	0.005	-0.012	14.276	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	1855	ARG	1	0.866	0.992	16.597	0.332	0.332	0.000	0.000	0.000	0.000
163	A	1872	LYS	1	0.908	0.964	7.755	1.008	1.008	0.000	0.000	0.000	0.000
164	A	1873	VAL	0	-0.092	-0.054	6.064	-0.588	-0.588	0.000	0.000	0.000	0.000
165	A	1874	VAL	0	0.033	0.024	3.354	-0.159	0.252	0.011	-0.101	-0.321	-0.001
166	A	1875	LEU	0	0.052	0.033	5.930	-1.140	-1.140	0.000	0.000	0.000	0.000
167	A	1876	ASP	-1	-0.798	-0.922	5.937	-1.088	-1.088	0.000	0.000	0.000	0.000
168	A	1877	GLY	0	0.042	0.021	7.458	0.238	0.238	0.000	0.000	0.000	0.000
169	A	1878	ASN	0	-0.028	-0.020	9.359	0.244	0.244	0.000	0.000	0.000	0.000
170	A	1879	VAL	0	-0.017	-0.003	9.557	0.090	0.090	0.000	0.000	0.000	0.000
171	A	1880	LEU	0	0.036	0.020	12.021	0.101	0.101	0.000	0.000	0.000	0.000
172	A	1881	GLU	-1	-0.841	-0.931	14.153	-0.239	-0.239	0.000	0.000	0.000	0.000
173	A	1882	LEU	0	-0.065	-0.024	14.826	0.065	0.065	0.000	0.000	0.000	0.000
174	A	1883	PHE	0	0.046	0.017	15.486	0.043	0.043	0.000	0.000	0.000	0.000
175	A	1884	ILE	0	-0.019	0.005	18.293	0.044	0.044	0.000	0.000	0.000	0.000
176	A	1885	GLY	0	-0.019	-0.021	20.021	0.038	0.038	0.000	0.000	0.000	0.000
177	A	1886	LEU	0	-0.029	-0.002	21.769	0.024	0.024	0.000	0.000	0.000	0.000
178	A	1887	GLY	0	0.010	0.007	24.036	0.024	0.024	0.000	0.000	0.000	0.000
179	A	1888	ASP	-1	-0.808	-0.887	26.243	-0.157	-0.157	0.000	0.000	0.000	0.000
180	A	1889	ALA	0	0.036	0.019	26.617	0.009	0.009	0.000	0.000	0.000	0.000
181	A	1890	THR	0	-0.063	-0.043	28.681	0.008	0.008	0.000	0.000	0.000	0.000
182	A	1891	LYS	1	0.833	0.923	30.449	0.175	0.175	0.000	0.000	0.000	0.000
183	A	1892	SER	0	0.002	-0.014	33.951	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	1893	GLY	0	-0.012	-0.014	36.654	0.001	0.001	0.000	0.000	0.000	0.000
185	A	1894	ALA	0	-0.071	-0.022	30.941	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	1895	ASP	-1	-0.854	-0.927	31.547	-0.188	-0.188	0.000	0.000	0.000	0.000
187	A	1896	PHE	0	-0.045	-0.032	25.988	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1897	ASP	-1	-0.803	-0.892	26.429	-0.248	-0.248	0.000	0.000	0.000	0.000
189	A	1898	GLU	-1	-0.882	-0.924	26.867	-0.226	-0.226	0.000	0.000	0.000	0.000
190	A	1899	GLU	-1	-0.812	-0.900	24.123	-0.262	-0.262	0.000	0.000	0.000	0.000
191	A	1900	LEU	0	-0.007	-0.026	22.270	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	1901	THR	0	0.016	0.007	21.808	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	1902	ASP	-1	-0.746	-0.843	22.071	-0.401	-0.401	0.000	0.000	0.000	0.000
194	A	1903	LEU	0	-0.053	-0.027	17.203	-0.050	-0.050	0.000	0.000	0.000	0.000
195	A	1904	LEU	0	0.008	-0.003	17.347	-0.097	-0.097	0.000	0.000	0.000	0.000
196	A	1905	TYR	0	-0.002	0.007	18.190	-0.052	-0.052	0.000	0.000	0.000	0.000
197	A	1906	PHE	0	-0.003	0.005	12.986	-0.081	-0.081	0.000	0.000	0.000	0.000
198	A	1907	VAL	0	0.011	-0.001	13.308	-0.133	-0.133	0.000	0.000	0.000	0.000
199	A	1908	VAL	0	0.048	0.030	13.585	-0.152	-0.152	0.000	0.000	0.000	0.000
200	A	1909	ASP	-1	-0.838	-0.888	15.364	-0.626	-0.626	0.000	0.000	0.000	0.000
201	A	1910	ILE	0	-0.120	-0.065	8.917	-0.092	-0.092	0.000	0.000	0.000	0.000
202	A	1911	LEU	0	0.051	0.019	10.268	-0.245	-0.245	0.000	0.000	0.000	0.000
203	A	1912	GLN	0	0.032	0.025	11.618	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	1913	PHE	0	-0.104	-0.054	10.574	0.119	0.119	0.000	0.000	0.000	0.000
205	A	1914	HIS	0	-0.108	-0.049	6.398	-0.255	-0.255	0.000	0.000	0.000	0.000
206	A	1915	GLY	0	-0.035	-0.012	8.710	-0.134	-0.134	0.000	0.000	0.000	0.000
207	A	1916	GLU	-1	-0.875	-0.955	10.650	-1.048	-1.048	0.000	0.000	0.000	0.000
208	A	1917	ARG	1	0.926	0.953	12.654	0.530	0.530	0.000	0.000	0.000	0.000
209	A	1918	ASN	0	0.064	0.029	15.436	0.080	0.080	0.000	0.000	0.000	0.000
210	A	1919	ALA	0	-0.006	0.007	18.909	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	1920	TYR	0	-0.009	-0.049	19.749	0.030	0.030	0.000	0.000	0.000	0.000
212	A	1921	ASP	-1	-0.895	-0.947	23.809	-0.255	-0.255	0.000	0.000	0.000	0.000
213	A	1922	GLU	-1	-0.989	-0.991	23.950	-0.261	-0.261	0.000	0.000	0.000	0.000
214	A	1923	ILE	0	-0.057	-0.017	19.943	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	1924	ASP	-1	-0.833	-0.874	23.751	-0.230	-0.230	0.000	0.000	0.000	0.000
216	A	1925	PHE	0	0.028	-0.016	20.968	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	1926	ASP	-1	-0.873	-0.925	24.812	-0.248	-0.248	0.000	0.000	0.000	0.000
218	A	1927	SER	0	-0.058	-0.067	26.062	0.013	0.013	0.000	0.000	0.000	0.000
219	A	1928	MET	0	-0.065	-0.023	18.248	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	1929	VAL	0	-0.001	0.019	22.917	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	1930	VAL	0	0.032	0.017	25.028	0.005	0.005	0.000	0.000	0.000	0.000
222	A	1931	GLU	-1	-0.765	-0.860	23.377	-0.252	-0.252	0.000	0.000	0.000	0.000
223	A	1932	THR	0	-0.036	-0.025	20.385	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	1933	MET	0	0.007	0.003	22.418	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	1934	ASP	-1	-0.934	-0.959	25.635	-0.177	-0.177	0.000	0.000	0.000	0.000
226	A	1935	ALA	0	0.022	-0.005	21.175	0.013	0.013	0.000	0.000	0.000	0.000
227	A	1936	LEU	0	-0.029	-0.015	20.969	0.007	0.007	0.000	0.000	0.000	0.000
228	A	1937	MET	0	-0.023	-0.012	23.931	0.019	0.019	0.000	0.000	0.000	0.000
229	A	1938	ALA	0	-0.008	0.003	24.517	0.018	0.018	0.000	0.000	0.000	0.000
230	A	1939	TYR	0	0.005	-0.004	19.566	0.014	0.014	0.000	0.000	0.000	0.000
231	A	1940	HIS	0	0.015	-0.002	23.935	0.032	0.032	0.000	0.000	0.000	0.000
232	A	1941	ALA	0	-0.011	0.005	26.762	0.016	0.016	0.000	0.000	0.000	0.000
233	A	1942	GLU	-1	-0.857	-0.910	24.205	-0.107	-0.107	0.000	0.000	0.000	0.000
234	A	1943	ALA	0	-0.021	-0.023	25.065	0.014	0.014	0.000	0.000	0.000	0.000
235	A	1944	ASN	0	-0.065	-0.051	26.939	0.011	0.011	0.000	0.000	0.000	0.000
236	A	1945	ALA	0	-0.048	-0.002	30.306	0.010	0.010	0.000	0.000	0.000	0.000
237	A	1946	ALA	0	-0.036	-0.016	28.998	0.011	0.011	0.000	0.000	0.000	0.000
238	A	1947	PRO	0	-0.019	0.007	29.271	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	1948	GLU	-1	-0.839	-0.930	26.325	-0.074	-0.074	0.000	0.000	0.000	0.000
240	A	1949	SER	0	-0.011	-0.022	30.180	0.004	0.004	0.000	0.000	0.000	0.000
241	A	1950	ASP	-1	-0.976	-0.969	30.223	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	1951	SER	0	0.055	0.031	26.349	0.008	0.008	0.000	0.000	0.000	0.000
243	A	1952	HIS	0	-0.041	-0.035	28.758	0.001	0.001	0.000	0.000	0.000	0.000
244	A	1953	ALA	0	0.023	0.033	25.983	0.004	0.004	0.000	0.000	0.000	0.000
245	A	1954	HIS	0	-0.031	-0.003	26.433	0.007	0.007	0.000	0.000	0.000	0.000
246	A	1955	THR	0	0.025	0.018	23.867	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	1956	ILE	0	-0.053	-0.024	24.624	0.010	0.010	0.000	0.000	0.000	0.000
248	A	1957	LEU	0	0.033	0.010	24.269	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	1958	VAL	0	-0.028	-0.021	23.463	0.015	0.015	0.000	0.000	0.000	0.000
250	A	1959	LEU	0	0.010	0.007	24.668	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	1960	ASP	-1	-0.772	-0.868	26.061	-0.110	-0.110	0.000	0.000	0.000	0.000
252	A	1961	LYS	1	0.791	0.875	27.780	0.085	0.085	0.000	0.000	0.000	0.000
253	A	1962	GLN	0	0.008	-0.020	28.821	0.007	0.007	0.000	0.000	0.000	0.000
254	A	1963	LEU	0	0.035	0.015	26.720	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1964	HIS	0	-0.005	0.024	30.223	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1965	VAL	0	0.012	0.016	32.885	0.003	0.003	0.000	0.000	0.000	0.000
257	A	1966	PHE	0	0.038	0.020	31.783	0.003	0.003	0.000	0.000	0.000	0.000
258	A	1967	PRO	0	0.012	0.021	33.109	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1968	TRP	0	0.032	-0.001	27.328	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	1969	GLU	-1	-0.790	-0.884	30.819	-0.111	-0.111	0.000	0.000	0.000	0.000
261	A	1970	SER	0	-0.054	-0.030	32.173	0.006	0.006	0.000	0.000	0.000	0.000
262	A	1971	LEU	0	-0.002	0.009	28.639	0.002	0.002	0.000	0.000	0.000	0.000
263	A	1972	PRO	0	0.009	-0.004	31.876	0.005	0.005	0.000	0.000	0.000	0.000
264	A	1973	CYS	0	-0.084	-0.044	27.322	0.003	0.003	0.000	0.000	0.000	0.000
265	A	1974	LEU	0	-0.033	-0.020	26.437	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	1975	GLN	0	0.011	0.021	30.119	0.012	0.012	0.000	0.000	0.000	0.000
267	A	1976	GLY	0	-0.043	-0.023	33.573	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	1977	LEU	0	-0.023	0.002	28.117	0.007	0.007	0.000	0.000	0.000	0.000
269	A	1978	ALA	0	-0.031	-0.020	30.652	0.004	0.004	0.000	0.000	0.000	0.000
270	A	1979	VAL	0	0.035	0.006	28.014	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	1980	SER	0	-0.052	-0.029	29.332	0.004	0.004	0.000	0.000	0.000	0.000
272	A	1981	ARG	1	0.761	0.849	28.892	0.090	0.090	0.000	0.000	0.000	0.000
273	A	1982	ILE	0	0.002	-0.007	26.543	0.011	0.011	0.000	0.000	0.000	0.000
274	A	1983	PRO	0	-0.002	-0.005	28.339	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	1984	SER	0	0.019	0.002	26.486	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1985	LEU	0	0.094	0.039	20.369	0.004	0.004	0.000	0.000	0.000	0.000
277	A	1986	ALA	0	0.008	0.007	24.904	0.009	0.009	0.000	0.000	0.000	0.000
278	A	1987	CYS	0	-0.049	-0.011	27.605	0.005	0.005	0.000	0.000	0.000	0.000
279	A	1988	LEU	0	0.043	0.027	24.134	0.003	0.003	0.000	0.000	0.000	0.000
280	A	1989	ARG	1	0.890	0.937	23.932	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	1990	LYS	1	0.895	0.961	27.655	0.016	0.016	0.000	0.000	0.000	0.000
282	A	1991	LEU	0	0.030	0.016	31.304	0.003	0.003	0.000	0.000	0.000	0.000
283	A	1992	LEU	0	-0.040	-0.018	26.117	0.002	0.002	0.000	0.000	0.000	0.000
284	A	1993	LEU	0	-0.058	-0.028	28.610	0.005	0.005	0.000	0.000	0.000	0.000
285	A	1994	ASP	-1	-0.882	-0.930	31.857	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1995	ARG	1	0.769	0.889	28.565	0.004	0.004	0.000	0.000	0.000	0.000
287	A	1996	ARG	1	0.757	0.860	35.229	0.010	0.010	0.000	0.000	0.000	0.000
288	A	1997	ARG	1	0.971	0.969	36.174	-0.017	-0.017	0.000	0.000	0.000	0.000
289	A	1998	SER	0	0.022	0.005	38.470	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1999	SER	0	-0.015	-0.013	40.751	0.004	0.004	0.000	0.000	0.000	0.000
291	A	2000	SER	0	-0.043	0.000	41.125	0.002	0.002	0.000	0.000	0.000	0.000
292	A	2011	ASP	-1	-0.821	-0.923	33.354	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	2012	PRO	0	0.052	0.036	30.084	0.003	0.003	0.000	0.000	0.000	0.000
294	A	2013	ARG	1	0.933	0.964	31.524	0.024	0.024	0.000	0.000	0.000	0.000
295	A	2014	SER	0	-0.113	-0.057	32.973	0.002	0.002	0.000	0.000	0.000	0.000
296	A	2015	ALA	0	0.002	0.006	29.261	0.004	0.004	0.000	0.000	0.000	0.000
297	A	2016	GLY	0	0.008	0.007	31.187	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	2017	HIS	0	0.060	0.037	33.428	0.007	0.007	0.000	0.000	0.000	0.000
299	A	2018	HIS	0	-0.039	-0.012	36.063	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	2019	ALA	0	0.012	0.006	39.509	0.003	0.003	0.000	0.000	0.000	0.000
301	A	2020	PRO	0	-0.037	-0.019	42.466	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	2021	LEU	0	0.045	0.038	45.981	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	2022	SER	0	-0.020	0.004	48.160	0.000	0.000	0.000	0.000	0.000	0.000
304	A	2023	GLY	0	0.017	0.010	49.893	0.000	0.000	0.000	0.000	0.000	0.000
305	A	2024	GLY	0	0.021	0.017	49.613	0.000	0.000	0.000	0.000	0.000	0.000
306	A	2025	THR	0	-0.007	-0.014	50.098	0.002	0.002	0.000	0.000	0.000	0.000
307	A	2026	TYR	0	0.005	-0.007	50.609	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	2027	ILE	0	0.023	0.014	51.638	0.001	0.001	0.000	0.000	0.000	0.000
309	A	2028	LEU	0	-0.039	-0.012	53.286	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	2029	ASN	0	-0.008	-0.011	55.415	0.001	0.001	0.000	0.000	0.000	0.000
311	A	2030	PRO	0	0.045	0.033	54.385	0.001	0.001	0.000	0.000	0.000	0.000
312	A	2031	SER	0	-0.032	-0.035	57.695	0.001	0.001	0.000	0.000	0.000	0.000
313	A	2032	SER	0	-0.003	-0.014	59.354	0.001	0.001	0.000	0.000	0.000	0.000
314	A	2033	ASP	-1	-0.812	-0.876	58.908	-0.032	-0.032	0.000	0.000	0.000	0.000
315	A	2034	LEU	0	0.017	0.027	54.300	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	2035	LEU	0	0.018	-0.006	58.426	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2036	SER	0	-0.001	-0.009	57.225	0.000	0.000	0.000	0.000	0.000	0.000
318	A	2037	THR	0	0.013	-0.001	53.717	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2038	GLN	0	-0.015	-0.012	56.460	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2039	LYS	1	0.921	0.960	58.873	0.027	0.027	0.000	0.000	0.000	0.000
321	A	2040	THR	0	-0.057	-0.034	54.479	0.000	0.000	0.000	0.000	0.000	0.000
322	A	2041	PHE	0	0.023	0.007	50.817	0.000	0.000	0.000	0.000	0.000	0.000
323	A	2042	GLU	-1	-0.875	-0.913	56.292	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	2043	SER	0	-0.008	-0.022	59.224	0.001	0.001	0.000	0.000	0.000	0.000
325	A	2044	LEU	0	0.025	0.033	54.586	0.001	0.001	0.000	0.000	0.000	0.000
326	A	2045	PHE	0	0.041	0.006	51.514	0.001	0.001	0.000	0.000	0.000	0.000
327	A	2046	SER	0	-0.018	0.001	56.209	0.002	0.002	0.000	0.000	0.000	0.000
328	A	2047	THR	0	-0.013	-0.021	58.917	0.001	0.001	0.000	0.000	0.000	0.000
329	A	2048	HIS	0	0.027	0.009	54.209	0.002	0.002	0.000	0.000	0.000	0.000
330	A	2049	LEU	0	-0.028	-0.005	51.310	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2050	HIS	0	-0.025	-0.028	54.975	0.002	0.002	0.000	0.000	0.000	0.000
332	A	2051	SER	0	-0.047	-0.029	57.857	0.001	0.001	0.000	0.000	0.000	0.000
333	A	2052	PRO	0	-0.024	0.005	56.153	0.001	0.001	0.000	0.000	0.000	0.000
334	A	2053	ASN	0	-0.028	-0.009	52.978	0.002	0.002	0.000	0.000	0.000	0.000
335	A	2054	SER	0	-0.007	-0.014	54.048	0.000	0.000	0.000	0.000	0.000	0.000
336	A	2055	TRP	0	0.004	0.012	48.430	0.000	0.000	0.000	0.000	0.000	0.000
337	A	2056	THR	0	-0.003	0.003	54.431	0.001	0.001	0.000	0.000	0.000	0.000
338	A	2057	ARG	1	0.869	0.937	55.241	0.015	0.015	0.000	0.000	0.000	0.000
339	A	2058	ILE	0	-0.020	-0.009	55.582	0.001	0.001	0.000	0.000	0.000	0.000
340	A	2059	ILE	0	-0.015	-0.014	57.364	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	2060	SER	0	-0.028	-0.002	59.700	0.001	0.001	0.000	0.000	0.000	0.000
342	A	2061	ARG	1	0.821	0.886	59.949	0.018	0.018	0.000	0.000	0.000	0.000
343	A	2062	PRO	0	0.007	0.015	58.094	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	2063	PRO	0	-0.027	0.001	54.088	0.001	0.001	0.000	0.000	0.000	0.000
345	A	2064	THR	0	-0.001	-0.027	56.785	0.000	0.000	0.000	0.000	0.000	0.000
346	A	2065	GLU	-1	-0.687	-0.823	52.260	-0.018	-0.018	0.000	0.000	0.000	0.000
347	A	2066	PRO	0	-0.009	-0.022	53.543	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2067	GLU	-1	-0.765	-0.831	54.455	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	2068	PHE	0	0.020	0.014	47.646	0.000	0.000	0.000	0.000	0.000	0.000
350	A	2069	LEU	0	0.035	0.007	48.799	0.000	0.000	0.000	0.000	0.000	0.000
351	A	2070	SER	0	0.011	0.027	49.764	0.001	0.001	0.000	0.000	0.000	0.000
352	A	2071	ALA	0	0.021	0.006	50.504	0.001	0.001	0.000	0.000	0.000	0.000
353	A	2072	LEU	0	-0.011	-0.011	44.789	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2073	THR	0	0.004	-0.005	45.826	0.001	0.001	0.000	0.000	0.000	0.000
355	A	2074	HIS	0	-0.071	-0.037	47.369	0.003	0.003	0.000	0.000	0.000	0.000
356	A	2075	SER	0	-0.017	0.009	48.612	0.001	0.001	0.000	0.000	0.000	0.000
357	A	2076	PRO	0	-0.009	0.003	44.720	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	2077	ILE	0	-0.009	0.002	43.924	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	2078	LEU	0	0.000	0.004	45.515	0.002	0.002	0.000	0.000	0.000	0.000
360	A	2079	LEU	0	-0.026	-0.011	46.288	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	2080	TYR	0	-0.026	-0.037	47.850	0.003	0.003	0.000	0.000	0.000	0.000
362	A	2081	PHE	0	0.038	0.012	48.954	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	2082	GLY	0	0.057	0.003	50.970	0.002	0.002	0.000	0.000	0.000	0.000
364	A	2083	HIS	0	-0.015	-0.007	51.045	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	2084	GLY	0	0.044	0.045	48.145	0.002	0.002	0.000	0.000	0.000	0.000
366	A	2085	SER	0	0.034	-0.003	45.154	0.001	0.001	0.000	0.000	0.000	0.000
367	A	2086	GLY	0	0.031	0.023	46.753	0.001	0.001	0.000	0.000	0.000	0.000
368	A	2087	ALA	0	-0.009	0.001	47.248	0.002	0.002	0.000	0.000	0.000	0.000
369	A	2088	GLN	0	-0.046	-0.030	49.220	0.001	0.001	0.000	0.000	0.000	0.000
370	A	2089	TYR	0	-0.033	-0.026	52.037	0.001	0.001	0.000	0.000	0.000	0.000
371	A	2090	ILE	0	-0.034	-0.010	48.417	0.002	0.002	0.000	0.000	0.000	0.000
372	A	2091	ARG	1	0.864	0.920	49.623	0.015	0.015	0.000	0.000	0.000	0.000
373	A	2092	SER	0	0.073	0.021	44.577	0.002	0.002	0.000	0.000	0.000	0.000
374	A	2093	ARG	1	0.925	0.957	45.386	0.016	0.016	0.000	0.000	0.000	0.000
375	A	2094	ASN	0	-0.046	-0.046	46.799	0.003	0.003	0.000	0.000	0.000	0.000
376	A	2095	ILE	0	0.029	0.020	42.827	0.001	0.001	0.000	0.000	0.000	0.000
377	A	2096	ARG	1	0.883	0.924	41.151	0.025	0.025	0.000	0.000	0.000	0.000
378	A	2097	HIS	0	-0.040	-0.011	43.481	0.002	0.002	0.000	0.000	0.000	0.000
379	A	2098	LEU	0	-0.070	-0.013	44.184	0.002	0.002	0.000	0.000	0.000	0.000
380	A	2099	ASP	-1	-0.937	-0.956	43.561	0.002	0.002	0.000	0.000	0.000	0.000
381	A	2100	HIS	0	0.025	-0.002	38.591	0.000	0.000	0.000	0.000	0.000	0.000
382	A	2101	CYS	0	-0.061	-0.006	41.131	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	2102	ARG	1	0.903	0.954	41.277	0.006	0.006	0.000	0.000	0.000	0.000
384	A	2103	ALA	0	-0.045	-0.012	42.257	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	2104	THR	0	-0.008	-0.002	39.349	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	2105	VAL	0	-0.026	-0.016	41.153	0.001	0.001	0.000	0.000	0.000	0.000
387	A	2106	LEU	0	-0.006	-0.003	41.826	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	2107	LEU	0	-0.024	-0.012	42.775	0.003	0.003	0.000	0.000	0.000	0.000
389	A	2108	MET	0	-0.007	0.011	43.659	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	2109	GLY	0	0.061	0.027	46.445	0.002	0.002	0.000	0.000	0.000	0.000
391	A	2110	CYS	0	-0.053	0.012	46.363	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	2111	SER	0	0.039	-0.013	43.930	0.001	0.001	0.000	0.000	0.000	0.000
393	A	2112	SER	0	-0.076	-0.034	43.813	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2113	ALA	0	-0.022	-0.025	38.776	0.002	0.002	0.000	0.000	0.000	0.000
395	A	2114	ALA	0	-0.077	-0.047	40.409	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2115	LEU	0	-0.005	0.014	36.726	0.001	0.001	0.000	0.000	0.000	0.000
397	A	2116	THR	0	0.018	0.017	39.945	0.001	0.001	0.000	0.000	0.000	0.000
398	A	2117	ALA	0	0.040	0.020	41.900	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	2118	LYS	1	0.943	0.970	39.906	0.065	0.065	0.000	0.000	0.000	0.000
400	A	2119	GLY	0	0.038	0.021	38.552	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	2120	GLU	-1	-0.860	-0.912	35.017	-0.088	-0.088	0.000	0.000	0.000	0.000
402	A	2121	PHE	0	0.036	0.016	33.090	0.005	0.005	0.000	0.000	0.000	0.000
403	A	2122	GLU	-1	-0.857	-0.946	35.047	-0.052	-0.052	0.000	0.000	0.000	0.000
404	A	2123	PRO	0	-0.015	-0.011	35.213	0.002	0.002	0.000	0.000	0.000	0.000
405	A	2124	SER	0	-0.061	-0.024	36.837	0.004	0.004	0.000	0.000	0.000	0.000
406	A	2125	GLY	0	0.076	0.034	39.446	0.002	0.002	0.000	0.000	0.000	0.000
407	A	2126	PRO	0	0.001	-0.009	40.391	0.003	0.003	0.000	0.000	0.000	0.000
408	A	2127	VAL	0	0.037	0.028	36.131	0.003	0.003	0.000	0.000	0.000	0.000
409	A	2128	TRP	0	0.083	0.043	30.766	0.004	0.004	0.000	0.000	0.000	0.000
410	A	2129	ASN	0	-0.062	-0.030	36.831	0.006	0.006	0.000	0.000	0.000	0.000
411	A	2130	TYR	0	0.052	0.017	39.494	0.004	0.004	0.000	0.000	0.000	0.000
412	A	2131	MET	0	-0.023	0.005	34.063	0.001	0.001	0.000	0.000	0.000	0.000
413	A	2132	LEU	0	-0.034	-0.015	34.170	0.003	0.003	0.000	0.000	0.000	0.000
414	A	2133	ALA	0	0.002	-0.005	36.603	0.004	0.004	0.000	0.000	0.000	0.000
415	A	2134	GLY	0	-0.015	-0.014	36.642	0.004	0.004	0.000	0.000	0.000	0.000
416	A	2135	ALA	0	0.000	0.011	37.730	0.001	0.001	0.000	0.000	0.000	0.000
417	A	2136	PRO	0	0.005	0.005	35.886	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	2137	ALA	0	0.013	-0.012	35.007	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	2138	VAL	0	-0.015	-0.007	36.926	0.004	0.004	0.000	0.000	0.000	0.000
420	A	2139	VAL	0	-0.017	-0.003	37.671	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	2140	GLY	0	0.013	0.003	39.453	0.004	0.004	0.000	0.000	0.000	0.000
422	A	2141	THR	0	-0.013	-0.019	40.169	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	2142	LEU	0	-0.031	-0.018	35.923	0.003	0.003	0.000	0.000	0.000	0.000
424	A	2143	TRP	0	-0.019	-0.011	38.390	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	2144	ASP	-1	-0.840	-0.880	43.611	-0.051	-0.051	0.000	0.000	0.000	0.000
426	A	2145	VAL	0	0.024	-0.010	45.190	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	2146	THR	0	-0.014	-0.016	48.222	0.002	0.002	0.000	0.000	0.000	0.000
428	A	2147	ASP	-1	-0.829	-0.932	50.701	-0.041	-0.041	0.000	0.000	0.000	0.000
429	A	2148	ARG	1	0.937	0.960	52.303	0.040	0.040	0.000	0.000	0.000	0.000
430	A	2149	ASP	-1	-0.745	-0.829	48.460	-0.057	-0.057	0.000	0.000	0.000	0.000
431	A	2150	ILE	0	0.063	0.035	44.612	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	2151	ASP	-1	-0.755	-0.883	47.859	-0.039	-0.039	0.000	0.000	0.000	0.000
433	A	2152	ARG	1	0.823	0.907	49.048	0.050	0.050	0.000	0.000	0.000	0.000
434	A	2153	PHE	0	0.031	0.014	40.594	0.001	0.001	0.000	0.000	0.000	0.000
435	A	2154	ALA	0	0.009	-0.006	45.283	0.000	0.000	0.000	0.000	0.000	0.000
436	A	2155	GLY	0	0.036	-0.007	46.812	0.001	0.001	0.000	0.000	0.000	0.000
437	A	2156	GLY	0	-0.023	-0.011	45.551	0.001	0.001	0.000	0.000	0.000	0.000
438	A	2157	VAL	0	-0.018	-0.001	41.564	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2158	LEU	0	-0.016	-0.020	43.722	0.002	0.002	0.000	0.000	0.000	0.000
440	A	2159	GLU	-1	-0.742	-0.842	46.361	-0.037	-0.037	0.000	0.000	0.000	0.000
441	A	2160	GLY	0	-0.025	-0.011	42.743	0.001	0.001	0.000	0.000	0.000	0.000
442	A	2161	TRP	0	-0.027	-0.033	39.847	0.001	0.001	0.000	0.000	0.000	0.000
443	A	2162	GLY	0	0.049	0.041	42.652	0.002	0.002	0.000	0.000	0.000	0.000
444	A	2163	VAL	0	-0.037	-0.007	45.315	0.003	0.003	0.000	0.000	0.000	0.000
445	A	2164	LEU	0	-0.021	-0.027	47.802	0.002	0.002	0.000	0.000	0.000	0.000
446	A	2165	PRO	0	-0.031	-0.018	49.189	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	2166	GLU	-1	-0.796	-0.903	46.043	-0.043	-0.043	0.000	0.000	0.000	0.000
448	A	2167	GLY	0	-0.013	-0.006	50.390	0.002	0.002	0.000	0.000	0.000	0.000
449	A	2168	CYS	0	-0.108	-0.039	52.401	0.001	0.001	0.000	0.000	0.000	0.000
450	A	2169	MET	0	-0.038	-0.001	50.722	0.001	0.001	0.000	0.000	0.000	0.000
451	A	2170	GLY	0	-0.042	-0.003	53.757	0.000	0.000	0.000	0.000	0.000	0.000
452	A	2179	GLY	0	0.075	0.041	50.869	0.001	0.001	0.000	0.000	0.000	0.000
453	A	2180	ARG	1	0.796	0.871	47.290	0.022	0.022	0.000	0.000	0.000	0.000
454	A	2181	ASN	0	0.001	0.008	42.374	0.000	0.000	0.000	0.000	0.000	0.000
455	A	2182	GLY	0	0.047	0.010	41.918	0.003	0.003	0.000	0.000	0.000	0.000
456	A	2183	LEU	0	-0.016	0.015	37.618	0.000	0.000	0.000	0.000	0.000	0.000
457	A	2184	SER	0	-0.026	-0.043	33.670	0.003	0.003	0.000	0.000	0.000	0.000
458	A	2185	LEU	0	0.003	-0.008	36.773	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	2186	VAL	0	0.022	0.011	31.551	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	2187	GLN	0	0.053	0.026	32.656	0.000	0.000	0.000	0.000	0.000	0.000
461	A	2188	ALA	0	-0.030	-0.007	35.623	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	2189	VAL	0	-0.021	-0.018	36.877	0.000	0.000	0.000	0.000	0.000	0.000
463	A	2190	ALA	0	-0.014	0.000	34.620	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	2191	LYS	1	0.988	0.998	36.681	0.050	0.050	0.000	0.000	0.000	0.000
465	A	2192	ALA	0	-0.045	-0.012	39.483	0.001	0.001	0.000	0.000	0.000	0.000
466	A	2193	ARG	1	0.906	0.936	34.692	0.090	0.090	0.000	0.000	0.000	0.000
467	A	2194	ASP	-1	-0.834	-0.896	40.921	-0.078	-0.078	0.000	0.000	0.000	0.000
468	A	2195	ARG	1	0.748	0.850	43.153	0.048	0.048	0.000	0.000	0.000	0.000
469	A	2196	CYS	0	-0.110	-0.030	45.007	0.003	0.003	0.000	0.000	0.000	0.000
470	A	2197	ARG	1	0.876	0.929	46.912	0.052	0.052	0.000	0.000	0.000	0.000
471	A	2198	PHE	0	0.018	0.014	46.401	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	2199	ARG	1	0.868	0.917	39.261	0.086	0.086	0.000	0.000	0.000	0.000
473	A	2200	TYR	0	0.001	-0.016	37.541	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	2201	VAL	0	0.010	0.004	41.856	0.001	0.001	0.000	0.000	0.000	0.000
475	A	2202	THR	0	-0.076	-0.069	44.809	0.003	0.003	0.000	0.000	0.000	0.000
476	A	2203	ALA	0	-0.003	-0.007	41.537	0.000	0.000	0.000	0.000	0.000	0.000
477	A	2204	ALA	0	-0.006	0.011	38.073	0.000	0.000	0.000	0.000	0.000	0.000
478	A	2205	ALA	0	0.008	0.022	38.128	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	2206	ALA	0	-0.029	0.000	39.659	0.002	0.002	0.000	0.000	0.000	0.000
480	A	2207	VAL	0	0.029	0.024	34.969	-0.005	-0.005	0.000	0.000	0.000	0.000
481	A	2208	VAL	0	-0.006	-0.013	33.883	0.006	0.006	0.000	0.000	0.000	0.000
482	A	2209	TYR	0	0.004	-0.015	32.349	-0.006	-0.006	0.000	0.000	0.000	0.000
483	A	2210	GLY	0	0.056	0.008	32.029	0.007	0.007	0.000	0.000	0.000	0.000
484	A	2211	ILE	0	-0.050	-0.004	29.512	-0.007	-0.007	0.000	0.000	0.000	0.000
485	A	2212	PRO	0	0.013	-0.002	30.454	0.003	0.003	0.000	0.000	0.000	0.000
486	A	2213	VAL	0	0.004	0.016	33.378	0.005	0.005	0.000	0.000	0.000	0.000
487	A	2214	TYR	0	0.011	0.003	33.975	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	2215	VAL	0	0.013	0.011	39.067	0.003	0.003	0.000	0.000	0.000	0.000
489	A	2216	ASP	-1	-0.783	-0.877	42.659	-0.007	-0.007	0.000	0.000	0.000	0.000
490	A	2217	VAL	0	-0.004	-0.033	44.216	0.001	0.001	0.000	0.000	0.000	0.000
491	A	2218	ASP	-1	-0.872	-0.928	47.516	-0.009	-0.009	0.000	0.000	0.000	0.000
492	A	2219	GLY	0	-0.033	-0.001	46.410	0.002	0.002	0.000	0.000	0.000	0.000
493	A	2220	LYS	1	0.890	0.931	47.361	0.005	0.005	0.000	0.000	0.000	0.000

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