FMO DATABASE

FMODB ID: YYLM2

Calculation Name: 4C0E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C0E

Chain ID: A

ChEMBL ID:

UniProt ID: G0SAL9

Base Structure: X-ray

Registration Date: 2023-06-20

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	512
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9745168.681313
FMO2-HF: Nuclear repulsion	9545177.612721
FMO2-HF: Total energy	-199991.068592
FMO2-MP2: Total energy	-200579.708022

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:1674:LEU)

Summations of interaction energy for fragment #1(A:1674: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.
-1.358	1.196	0.041	-1.013	-1.582	0.003

Interaction energy analysis for fragmet #1(A:1674:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.020

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	1676	ALA	0	-0.023	-0.017	3.039	-0.606	1.576	0.042	-0.927	-1.297	0.003
4	A	1677	ALA	0	-0.005	0.006	4.177	-0.308	0.064	-0.001	-0.086	-0.285	0.000
5	A	1678	HIS	0	0.003	-0.018	5.742	-0.345	-0.345	0.000	0.000	0.000	0.000
6	A	1679	LEU	0	-0.017	0.007	7.605	0.119	0.119	0.000	0.000	0.000	0.000
7	A	1680	LEU	0	-0.003	-0.010	8.806	0.010	0.010	0.000	0.000	0.000	0.000
8	A	1681	GLU	-1	-0.850	-0.913	8.444	-0.190	-0.190	0.000	0.000	0.000	0.000
9	A	1682	GLN	0	-0.017	0.002	11.901	-0.075	-0.075	0.000	0.000	0.000	0.000
10	A	1683	MET	0	-0.043	-0.019	13.569	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	1684	GLU	-1	-0.803	-0.884	14.783	0.291	0.291	0.000	0.000	0.000	0.000
12	A	1685	TYR	0	-0.053	-0.043	16.179	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	1686	VAL	0	0.008	0.001	17.987	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	1687	PHE	0	-0.015	-0.019	19.474	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	1688	ASP	-1	-0.756	-0.843	20.687	0.105	0.105	0.000	0.000	0.000	0.000
16	A	1689	GLU	-1	-0.837	-0.905	22.285	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	1690	TRP	0	-0.082	-0.045	23.995	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	1691	ILE	0	-0.002	-0.001	23.959	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	1692	HIS	0	-0.008	0.005	26.565	0.002	0.002	0.000	0.000	0.000	0.000
20	A	1693	LEU	0	-0.074	-0.035	28.292	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	1694	CYS	0	-0.094	-0.055	29.475	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	1695	ASN	0	-0.033	-0.020	30.626	0.001	0.001	0.000	0.000	0.000	0.000
23	A	1696	ASN	0	0.010	0.012	32.737	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	1697	PRO	0	-0.001	0.002	34.380	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	1698	HIS	0	-0.028	-0.018	37.336	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	1699	ALA	0	-0.020	0.005	34.520	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	1700	THR	0	-0.040	-0.023	36.508	0.001	0.001	0.000	0.000	0.000	0.000
28	A	1701	GLU	-1	-0.847	-0.936	36.726	0.008	0.008	0.000	0.000	0.000	0.000
29	A	1702	ARG	1	0.927	0.957	36.035	0.022	0.022	0.000	0.000	0.000	0.000
30	A	1703	ALA	0	0.007	0.002	32.775	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	1704	ALA	0	0.062	0.035	31.291	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	1705	MET	0	0.012	-0.004	30.938	0.002	0.002	0.000	0.000	0.000	0.000
33	A	1706	ILE	0	-0.027	-0.005	30.133	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	1707	PHE	0	0.049	0.026	23.573	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	1708	VAL	0	0.005	-0.001	26.549	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	1709	HIS	0	-0.070	-0.037	26.677	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	1710	GLN	0	-0.029	-0.012	24.637	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	1711	LEU	0	0.020	0.008	21.544	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	1712	HIS	0	-0.091	-0.032	21.670	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	1713	SER	0	0.003	-0.005	23.023	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	1714	VAL	0	-0.036	-0.020	20.297	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	1715	GLN	0	-0.026	-0.024	18.629	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	1716	LEU	0	-0.001	0.018	17.308	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	1717	VAL	0	-0.013	-0.012	17.265	0.028	0.028	0.000	0.000	0.000	0.000
45	A	1718	THR	0	-0.022	-0.009	17.221	0.002	0.002	0.000	0.000	0.000	0.000
46	A	1719	ASN	0	-0.023	-0.020	15.956	0.040	0.040	0.000	0.000	0.000	0.000
47	A	1720	ARG	1	0.984	0.983	19.707	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	1721	ASP	-1	-0.876	-0.944	16.859	0.103	0.103	0.000	0.000	0.000	0.000
49	A	1722	GLU	-1	-0.802	-0.876	14.386	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	1723	PHE	0	0.039	0.018	16.257	0.026	0.026	0.000	0.000	0.000	0.000
51	A	1724	LEU	0	-0.012	-0.019	19.135	0.020	0.020	0.000	0.000	0.000	0.000
52	A	1725	LEU	0	-0.044	-0.014	11.117	0.037	0.037	0.000	0.000	0.000	0.000
53	A	1726	PHE	0	0.025	0.001	15.672	0.045	0.045	0.000	0.000	0.000	0.000
54	A	1727	LEU	0	-0.010	-0.011	17.274	0.016	0.016	0.000	0.000	0.000	0.000
55	A	1728	ARG	1	0.930	0.958	15.794	-0.344	-0.344	0.000	0.000	0.000	0.000
56	A	1729	HIS	0	-0.015	-0.012	12.999	0.060	0.060	0.000	0.000	0.000	0.000
57	A	1730	ALA	0	0.039	0.023	16.599	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	1731	LEU	0	-0.011	0.003	20.069	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	1732	ASP	-1	-0.828	-0.922	17.864	0.390	0.390	0.000	0.000	0.000	0.000
60	A	1733	LYS	1	0.804	0.879	16.091	-0.318	-0.318	0.000	0.000	0.000	0.000
61	A	1734	SER	0	-0.036	-0.034	20.363	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	1735	VAL	0	-0.064	-0.023	22.875	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	1736	GLU	-1	-0.856	-0.909	18.648	0.257	0.257	0.000	0.000	0.000	0.000
64	A	1737	ARG	1	0.823	0.870	20.129	-0.157	-0.157	0.000	0.000	0.000	0.000
65	A	1738	PHE	0	-0.022	-0.004	25.064	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	1739	GLU	-1	-0.805	-0.891	25.922	0.184	0.184	0.000	0.000	0.000	0.000
67	A	1740	GLN	0	0.014	0.018	24.734	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	1741	GLY	0	0.014	0.023	27.191	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	1742	ILE	0	-0.029	-0.021	30.494	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	1743	HIS	0	-0.013	-0.011	27.725	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	1744	SER	0	-0.066	-0.035	29.960	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	1745	GLY	0	-0.042	-0.011	32.400	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	1746	ALA	0	-0.017	0.003	33.490	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	1747	SER	0	0.013	0.004	35.445	0.003	0.003	0.000	0.000	0.000	0.000
75	A	1748	ILE	0	0.036	0.006	35.108	0.004	0.004	0.000	0.000	0.000	0.000
76	A	1749	ALA	0	-0.013	-0.012	34.762	0.004	0.004	0.000	0.000	0.000	0.000
77	A	1750	GLU	-1	-0.863	-0.918	33.434	0.060	0.060	0.000	0.000	0.000	0.000
78	A	1751	SER	0	0.010	-0.013	31.165	0.004	0.004	0.000	0.000	0.000	0.000
79	A	1752	PHE	0	-0.046	-0.032	30.080	0.010	0.010	0.000	0.000	0.000	0.000
80	A	1753	GLN	0	0.001	0.015	29.475	0.002	0.002	0.000	0.000	0.000	0.000
81	A	1754	ALA	0	0.047	0.036	25.398	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	1755	VAL	0	0.028	0.005	27.117	0.001	0.001	0.000	0.000	0.000	0.000
83	A	1756	GLU	-1	-0.840	-0.910	28.267	0.067	0.067	0.000	0.000	0.000	0.000
84	A	1757	ALA	0	0.043	0.027	27.982	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	1758	LEU	0	-0.012	0.014	23.425	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	1759	VAL	0	0.004	-0.008	26.884	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	1760	LYS	1	0.952	0.980	29.737	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	1761	LEU	0	-0.006	0.006	24.365	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	1762	ILE	0	0.005	-0.005	25.525	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	1763	ILE	0	-0.017	-0.022	28.374	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	1764	ILE	0	-0.020	-0.005	30.600	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	1765	PHE	0	0.031	0.017	25.877	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	1766	VAL	0	-0.031	-0.003	30.228	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	1767	LYS	1	0.846	0.919	32.512	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	1768	SER	0	-0.078	-0.034	31.902	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	1769	HIS	0	-0.019	0.001	30.375	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	1778	SER	0	0.015	-0.003	35.407	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	1779	ALA	0	0.027	0.008	31.020	0.005	0.005	0.000	0.000	0.000	0.000
99	A	1780	ALA	0	0.063	0.035	30.981	0.006	0.006	0.000	0.000	0.000	0.000
100	A	1781	VAL	0	0.006	0.007	32.504	0.006	0.006	0.000	0.000	0.000	0.000
101	A	1782	ALA	0	0.006	0.002	29.301	0.007	0.007	0.000	0.000	0.000	0.000
102	A	1783	PHE	0	-0.023	-0.002	25.984	0.011	0.011	0.000	0.000	0.000	0.000
103	A	1784	MET	0	0.054	0.026	27.957	0.011	0.011	0.000	0.000	0.000	0.000
104	A	1785	ASP	-1	-0.831	-0.903	29.582	0.106	0.106	0.000	0.000	0.000	0.000
105	A	1786	SER	0	-0.054	-0.031	24.499	0.013	0.013	0.000	0.000	0.000	0.000
106	A	1787	ILE	0	0.039	0.015	24.726	0.020	0.020	0.000	0.000	0.000	0.000
107	A	1788	LEU	0	-0.016	-0.003	26.150	0.013	0.013	0.000	0.000	0.000	0.000
108	A	1789	ALA	0	0.004	-0.003	25.384	0.010	0.010	0.000	0.000	0.000	0.000
109	A	1790	LEU	0	-0.035	-0.003	20.679	0.023	0.023	0.000	0.000	0.000	0.000
110	A	1791	GLY	0	0.038	0.014	23.043	0.021	0.021	0.000	0.000	0.000	0.000
111	A	1792	VAL	0	-0.014	-0.015	25.517	0.011	0.011	0.000	0.000	0.000	0.000
112	A	1793	LEU	0	-0.029	0.003	18.480	0.012	0.012	0.000	0.000	0.000	0.000
113	A	1794	VAL	0	0.019	0.009	19.617	0.024	0.024	0.000	0.000	0.000	0.000
114	A	1795	ALA	0	0.038	0.031	21.852	0.011	0.011	0.000	0.000	0.000	0.000
115	A	1796	ASN	0	-0.023	-0.036	23.769	0.002	0.002	0.000	0.000	0.000	0.000
116	A	1797	SER	0	-0.059	-0.031	18.937	0.021	0.021	0.000	0.000	0.000	0.000
117	A	1798	HIS	0	0.056	0.006	20.648	0.003	0.003	0.000	0.000	0.000	0.000
118	A	1799	HIS	0	-0.001	0.009	22.977	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	1800	VAL	0	-0.029	-0.010	20.822	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	1801	LYS	1	0.798	0.893	17.348	-0.427	-0.427	0.000	0.000	0.000	0.000
121	A	1802	ARG	1	0.792	0.864	21.273	-0.239	-0.239	0.000	0.000	0.000	0.000
122	A	1803	GLY	0	0.026	0.031	24.682	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	1804	GLU	-1	-0.897	-0.946	26.972	0.201	0.201	0.000	0.000	0.000	0.000
124	A	1805	ASN	0	-0.086	-0.060	26.733	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	1806	PHE	0	-0.021	0.008	26.230	0.001	0.001	0.000	0.000	0.000	0.000
126	A	1807	ASN	0	0.047	0.018	28.025	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	1808	GLN	0	0.051	0.007	29.566	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	1809	ARG	1	0.903	0.964	31.959	-0.096	-0.096	0.000	0.000	0.000	0.000
129	A	1810	VAL	0	0.052	0.033	27.206	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	1811	PHE	0	0.053	0.023	24.116	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	1812	TYR	0	-0.075	-0.040	29.646	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	1813	ARG	1	0.821	0.902	32.076	-0.080	-0.080	0.000	0.000	0.000	0.000
133	A	1814	PHE	0	0.053	0.022	26.438	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	1815	PHE	0	0.025	0.004	28.501	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	1816	ALA	0	0.002	0.000	32.742	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	1817	LEU	0	-0.027	-0.007	32.486	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	1818	LEU	0	0.012	0.007	29.399	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	1819	LEU	0	-0.037	-0.013	34.056	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	1820	HIS	0	-0.008	0.003	37.425	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	1821	GLU	-1	-0.831	-0.934	35.576	0.039	0.039	0.000	0.000	0.000	0.000
141	A	1822	VAL	0	-0.010	-0.007	35.580	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	1823	GLY	0	-0.017	-0.007	38.218	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	1824	LEU	0	-0.044	-0.024	40.659	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	1825	LEU	0	-0.019	-0.002	36.962	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	1826	ALA	0	-0.001	-0.003	41.042	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	1827	GLY	0	-0.025	-0.005	43.392	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	1828	HIS	0	-0.070	-0.013	37.550	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	1829	PHE	0	-0.008	-0.016	35.973	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	1830	SER	0	0.035	0.022	41.311	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1831	LYS	1	1.026	0.994	43.135	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	1832	SER	0	0.029	0.009	42.332	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1833	HIS	0	0.016	0.009	38.855	0.005	0.005	0.000	0.000	0.000	0.000
153	A	1834	TYR	0	0.044	0.026	39.018	0.004	0.004	0.000	0.000	0.000	0.000
154	A	1835	GLU	-1	-0.823	-0.920	40.617	0.037	0.037	0.000	0.000	0.000	0.000
155	A	1836	GLN	0	-0.014	-0.010	37.383	0.004	0.004	0.000	0.000	0.000	0.000
156	A	1837	ILE	0	0.041	0.026	35.109	0.005	0.005	0.000	0.000	0.000	0.000
157	A	1838	ILE	0	0.015	0.014	36.544	0.006	0.006	0.000	0.000	0.000	0.000
158	A	1839	LEU	0	-0.016	-0.009	38.786	0.004	0.004	0.000	0.000	0.000	0.000
159	A	1840	ASN	0	-0.069	-0.037	32.736	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	1841	PHE	0	0.023	0.004	33.955	0.008	0.008	0.000	0.000	0.000	0.000
161	A	1842	ALA	0	0.019	0.009	35.391	0.005	0.005	0.000	0.000	0.000	0.000
162	A	1843	ALA	0	-0.036	-0.016	34.251	0.004	0.004	0.000	0.000	0.000	0.000
163	A	1844	ARG	1	0.805	0.866	29.016	-0.108	-0.108	0.000	0.000	0.000	0.000
164	A	1845	LEU	0	0.036	0.015	31.770	0.009	0.009	0.000	0.000	0.000	0.000
165	A	1846	PHE	0	0.019	0.016	34.416	0.003	0.003	0.000	0.000	0.000	0.000
166	A	1847	ASP	-1	-0.854	-0.899	29.339	0.128	0.128	0.000	0.000	0.000	0.000
167	A	1848	MET	0	-0.064	-0.028	29.399	0.016	0.016	0.000	0.000	0.000	0.000
168	A	1849	ARG	1	0.918	0.970	31.724	-0.113	-0.113	0.000	0.000	0.000	0.000
169	A	1850	PRO	0	0.054	0.030	33.644	0.009	0.009	0.000	0.000	0.000	0.000
170	A	1851	ASN	0	-0.029	-0.039	35.295	0.003	0.003	0.000	0.000	0.000	0.000
171	A	1852	LEU	0	-0.034	-0.004	30.313	0.001	0.001	0.000	0.000	0.000	0.000
172	A	1853	LEU	0	-0.012	0.007	27.456	0.013	0.013	0.000	0.000	0.000	0.000
173	A	1854	PRO	0	0.033	0.017	31.243	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	1855	GLY	0	0.016	0.004	31.806	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	1856	PHE	0	-0.034	-0.035	30.947	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	1857	ALA	0	0.032	0.024	32.976	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	1858	CYS	0	-0.033	-0.010	36.563	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	1859	ALA	0	0.018	0.008	34.394	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	1860	TRP	0	-0.015	-0.020	34.201	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	1861	ALA	0	0.047	0.024	36.285	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	1862	GLY	0	0.006	0.013	39.427	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	1863	LEU	0	-0.050	-0.023	33.845	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	1864	VAL	0	0.022	0.008	38.455	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	1865	SER	0	0.002	-0.025	40.713	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	1866	HIS	0	0.001	0.020	38.949	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	1867	ARG	1	0.833	0.881	42.408	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	1868	ALA	0	0.009	0.005	40.996	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	1869	PHE	0	-0.006	-0.002	39.444	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1870	LEU	0	0.028	0.022	41.852	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	1871	PRO	0	-0.034	-0.027	44.873	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	1872	VAL	0	0.010	0.016	42.774	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	1873	ILE	0	-0.054	-0.022	41.310	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	1874	LEU	0	-0.014	-0.008	44.402	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1875	GLY	0	0.032	0.035	47.653	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	1876	LEU	0	-0.070	-0.027	43.076	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	1877	PRO	0	-0.013	0.002	47.798	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1878	ASP	-1	-0.858	-0.941	49.538	0.030	0.030	0.000	0.000	0.000	0.000
198	A	1879	GLU	-1	-0.775	-0.863	50.449	0.036	0.036	0.000	0.000	0.000	0.000
199	A	1880	LYS	1	0.757	0.868	45.609	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	1881	GLY	0	0.043	0.019	44.098	0.003	0.003	0.000	0.000	0.000	0.000
201	A	1882	TRP	0	-0.028	-0.021	44.862	0.003	0.003	0.000	0.000	0.000	0.000
202	A	1883	ALA	0	0.035	0.022	45.869	0.002	0.002	0.000	0.000	0.000	0.000
203	A	1884	PRO	0	-0.037	-0.031	40.733	0.003	0.003	0.000	0.000	0.000	0.000
204	A	1885	PHE	0	0.047	0.026	41.907	0.004	0.004	0.000	0.000	0.000	0.000
205	A	1886	THR	0	0.047	0.027	43.704	0.001	0.001	0.000	0.000	0.000	0.000
206	A	1887	LYS	1	0.922	0.982	39.064	-0.072	-0.072	0.000	0.000	0.000	0.000
207	A	1888	LEU	0	-0.029	-0.010	38.065	0.004	0.004	0.000	0.000	0.000	0.000
208	A	1889	LEU	0	0.010	0.007	41.036	0.003	0.003	0.000	0.000	0.000	0.000
209	A	1890	GLU	-1	-0.849	-0.923	43.728	0.064	0.064	0.000	0.000	0.000	0.000
210	A	1891	GLN	0	-0.046	-0.025	39.038	0.006	0.006	0.000	0.000	0.000	0.000
211	A	1892	PHE	0	-0.010	-0.008	41.697	0.003	0.003	0.000	0.000	0.000	0.000
212	A	1893	LEU	0	0.020	0.004	42.655	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1894	GLY	0	0.073	0.044	44.821	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1895	CYS	0	-0.062	-0.033	40.607	0.003	0.003	0.000	0.000	0.000	0.000
215	A	1896	VAL	0	-0.017	-0.009	42.783	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1897	GLY	0	0.034	0.010	45.684	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	1898	GLU	-1	-0.817	-0.892	43.381	0.070	0.070	0.000	0.000	0.000	0.000
218	A	1899	LEU	0	-0.014	0.010	41.803	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1900	VAL	0	-0.005	0.014	45.707	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	1901	LYS	1	0.823	0.892	47.657	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	1902	THR	0	-0.053	-0.031	45.222	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1903	PHE	0	-0.015	-0.001	48.228	0.001	0.001	0.000	0.000	0.000	0.000
223	A	1904	THR	0	-0.030	-0.035	44.783	0.000	0.000	0.000	0.000	0.000	0.000
224	A	1905	VAL	0	0.041	0.027	47.686	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1906	SER	0	0.020	0.007	43.416	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1907	SER	0	-0.003	-0.033	43.190	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	1908	LEU	0	0.029	0.031	38.734	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	1909	GLY	0	0.074	0.041	42.194	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1910	LYS	1	0.886	0.944	45.065	-0.067	-0.067	0.000	0.000	0.000	0.000
230	A	1911	GLU	-1	-0.817	-0.893	42.977	0.066	0.066	0.000	0.000	0.000	0.000
231	A	1912	MET	0	0.000	0.004	39.545	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1913	TYR	0	0.013	-0.013	44.404	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	1914	HIS	0	0.019	0.004	47.803	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	1915	ALA	0	-0.028	-0.020	44.418	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	1916	ALA	0	0.007	0.014	46.427	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1917	LEU	0	0.011	0.004	48.165	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	1918	LYS	1	0.793	0.881	45.962	-0.065	-0.065	0.000	0.000	0.000	0.000
238	A	1919	ILE	0	-0.005	0.002	44.814	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	1920	LEU	0	0.011	0.003	48.724	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	1921	ILE	0	-0.008	-0.006	51.732	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	1922	VAL	0	-0.025	-0.007	49.763	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	1923	LEU	0	-0.022	-0.019	48.317	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	1924	GLN	0	-0.062	-0.034	52.491	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	1925	HIS	0	-0.031	-0.009	55.675	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	1926	ASP	-1	-0.806	-0.887	52.160	0.039	0.039	0.000	0.000	0.000	0.000
246	A	1927	PHE	0	-0.042	-0.022	50.089	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1928	PRO	0	0.063	0.038	54.226	0.001	0.001	0.000	0.000	0.000	0.000
248	A	1929	ILE	0	0.004	-0.007	56.855	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1930	TYR	0	0.002	-0.007	48.392	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1931	LEU	0	-0.013	-0.005	52.393	0.001	0.001	0.000	0.000	0.000	0.000
251	A	1932	ASP	-1	-0.732	-0.843	54.323	0.033	0.033	0.000	0.000	0.000	0.000
252	A	1933	LYS	1	0.767	0.886	53.933	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	1934	PHE	0	-0.015	-0.033	49.143	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1935	ARG	1	0.810	0.869	52.536	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	1936	VAL	0	0.052	0.035	54.352	0.002	0.002	0.000	0.000	0.000	0.000
256	A	1937	GLN	0	0.041	0.015	49.458	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1938	LEU	0	-0.001	0.006	48.206	0.003	0.003	0.000	0.000	0.000	0.000
258	A	1939	CYS	0	-0.002	0.001	50.545	0.002	0.002	0.000	0.000	0.000	0.000
259	A	1940	GLN	0	-0.064	-0.025	50.898	0.002	0.002	0.000	0.000	0.000	0.000
260	A	1941	SER	0	-0.080	-0.039	46.679	0.002	0.002	0.000	0.000	0.000	0.000
261	A	1942	LEU	0	0.012	0.014	48.451	0.002	0.002	0.000	0.000	0.000	0.000
262	A	1943	PRO	0	-0.015	0.003	49.783	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	1944	LEU	0	0.039	0.004	52.615	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1945	HIS	0	0.031	0.013	56.202	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	1946	ALA	0	-0.023	0.010	53.068	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1947	THR	0	0.040	0.003	55.096	0.001	0.001	0.000	0.000	0.000	0.000
267	A	1948	GLN	0	0.030	0.040	56.138	0.001	0.001	0.000	0.000	0.000	0.000
268	A	1949	LEU	0	0.001	-0.006	50.340	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1950	VAL	0	0.056	0.024	54.338	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1951	ASN	0	-0.015	-0.017	56.124	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	1952	LEU	0	-0.044	-0.018	54.058	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	1953	ILE	0	0.008	0.012	52.473	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	1954	LEU	0	-0.034	-0.019	56.394	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	1955	ALA	0	-0.009	0.001	60.014	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	1956	ALA	0	0.001	0.016	58.005	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1957	ILE	0	0.029	0.003	60.128	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1958	PRO	0	-0.009	0.007	61.521	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1959	PRO	0	0.045	0.000	61.035	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1960	ASN	0	-0.018	-0.007	64.011	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1961	CYS	0	-0.084	-0.021	66.348	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	1962	ASN	0	0.009	-0.014	68.263	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1963	SER	0	-0.037	-0.012	71.220	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1964	LEU	0	-0.027	-0.002	68.078	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1965	ALA	0	-0.003	0.001	72.024	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1966	ASP	-1	-0.805	-0.905	74.296	0.023	0.023	0.000	0.000	0.000	0.000
286	A	1967	PRO	0	-0.026	-0.027	72.984	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	1968	PHE	0	0.026	0.015	75.083	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1969	GLN	0	0.001	0.022	78.649	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1970	ALA	0	-0.024	-0.037	81.026	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1971	GLY	0	0.075	0.044	84.329	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1972	LEU	0	-0.026	0.014	77.114	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1973	LYS	1	0.853	0.913	81.607	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	1974	VAL	0	0.103	0.049	75.570	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1975	ASP	-1	-0.798	-0.887	77.643	0.018	0.018	0.000	0.000	0.000	0.000
295	A	1976	LYS	1	0.829	0.896	79.704	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	1977	ILE	0	-0.020	0.020	74.419	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1978	PRO	0	0.008	0.006	75.429	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1979	ASP	-1	-0.719	-0.880	70.611	0.022	0.022	0.000	0.000	0.000	0.000
299	A	1980	MET	0	-0.060	-0.003	71.091	0.001	0.001	0.000	0.000	0.000	0.000
300	A	1981	LYS	1	0.841	0.905	72.955	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	1982	GLU	-1	-0.883	-0.929	68.597	0.021	0.021	0.000	0.000	0.000	0.000
302	A	1983	ARG	1	0.812	0.878	60.982	-0.027	-0.027	0.000	0.000	0.000	0.000
303	A	1984	PRO	0	-0.012	0.019	62.457	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1985	PRO	0	-0.006	-0.002	58.503	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1986	THR	0	0.016	-0.010	57.217	0.001	0.001	0.000	0.000	0.000	0.000
306	A	1987	ALA	0	-0.007	-0.001	52.067	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	1988	PHE	0	-0.027	-0.005	52.529	0.002	0.002	0.000	0.000	0.000	0.000
308	A	1989	ASP	-1	-0.833	-0.914	53.195	0.033	0.033	0.000	0.000	0.000	0.000
309	A	1990	SER	0	-0.013	-0.010	54.977	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1991	ALA	0	0.023	0.009	57.584	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1992	GLY	0	0.007	-0.010	54.294	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1993	LEU	0	-0.031	-0.008	52.189	0.001	0.001	0.000	0.000	0.000	0.000
313	A	1994	LEU	0	0.010	-0.005	54.142	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1995	ARG	1	0.924	0.972	55.715	-0.032	-0.032	0.000	0.000	0.000	0.000
315	A	1996	GLU	-1	-0.921	-0.961	50.046	0.039	0.039	0.000	0.000	0.000	0.000
316	A	1997	ALA	0	-0.072	-0.027	53.338	0.001	0.001	0.000	0.000	0.000	0.000
317	A	1998	GLY	0	-0.015	0.001	55.107	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	1999	LEU	0	-0.014	-0.020	57.847	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	2000	LEU	0	-0.043	-0.010	59.824	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	2001	ASP	-1	-0.879	-0.944	61.541	0.026	0.026	0.000	0.000	0.000	0.000
321	A	2002	ILE	0	-0.028	-0.014	63.377	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	2003	LEU	0	0.046	0.029	63.420	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	2004	GLU	-1	-0.817	-0.917	64.440	0.025	0.025	0.000	0.000	0.000	0.000
324	A	2005	ARG	1	0.798	0.894	67.527	-0.025	-0.025	0.000	0.000	0.000	0.000
325	A	2006	MET	0	-0.021	0.010	68.775	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	2007	LEU	0	-0.005	0.007	67.185	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	2008	GLN	0	-0.018	0.000	71.422	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	2009	ASN	0	-0.043	-0.031	73.735	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	2010	GLY	0	-0.041	-0.005	74.479	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	2011	PRO	0	0.019	0.007	73.066	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2012	SER	0	-0.031	-0.023	71.809	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	2013	GLU	-1	-0.857	-0.930	71.435	0.024	0.024	0.000	0.000	0.000	0.000
333	A	2014	ASP	-1	-0.807	-0.905	68.510	0.026	0.026	0.000	0.000	0.000	0.000
334	A	2015	GLY	0	0.023	0.000	67.362	0.001	0.001	0.000	0.000	0.000	0.000
335	A	2016	VAL	0	0.017	0.006	66.536	0.001	0.001	0.000	0.000	0.000	0.000
336	A	2017	ALA	0	0.025	0.017	66.469	0.001	0.001	0.000	0.000	0.000	0.000
337	A	2018	GLN	0	-0.046	-0.028	62.892	0.002	0.002	0.000	0.000	0.000	0.000
338	A	2019	ILE	0	0.017	-0.002	62.231	0.001	0.001	0.000	0.000	0.000	0.000
339	A	2020	ASN	0	0.055	0.024	61.609	0.003	0.003	0.000	0.000	0.000	0.000
340	A	2021	HIS	0	-0.016	0.007	58.904	0.002	0.002	0.000	0.000	0.000	0.000
341	A	2022	ALA	0	-0.006	-0.005	57.832	0.002	0.002	0.000	0.000	0.000	0.000
342	A	2023	ILE	0	-0.037	-0.013	56.878	0.002	0.002	0.000	0.000	0.000	0.000
343	A	2024	ASN	0	-0.048	-0.054	57.255	0.002	0.002	0.000	0.000	0.000	0.000
344	A	2025	LYS	1	0.788	0.911	52.727	-0.044	-0.044	0.000	0.000	0.000	0.000
345	A	2026	SER	0	-0.041	-0.050	51.236	0.001	0.001	0.000	0.000	0.000	0.000
346	A	2027	ASP	-1	-0.758	-0.857	49.409	0.050	0.050	0.000	0.000	0.000	0.000
347	A	2028	GLY	0	-0.005	0.006	48.429	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	2029	GLU	-1	-0.927	-0.965	47.490	0.054	0.054	0.000	0.000	0.000	0.000
349	A	2030	SER	0	-0.020	-0.018	49.534	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	2031	THR	0	-0.011	0.013	52.470	0.001	0.001	0.000	0.000	0.000	0.000
351	A	2032	SER	0	-0.025	-0.017	53.694	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	2033	PHE	0	0.025	0.003	56.025	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	2034	GLY	0	-0.031	-0.016	56.323	0.001	0.001	0.000	0.000	0.000	0.000
354	A	2035	TYR	0	-0.059	-0.046	53.465	0.001	0.001	0.000	0.000	0.000	0.000
355	A	2036	VAL	0	0.012	-0.003	55.999	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	2037	PRO	0	-0.002	0.024	55.029	0.002	0.002	0.000	0.000	0.000	0.000
357	A	2038	LEU	0	-0.013	-0.023	51.623	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	2039	GLY	0	0.042	0.024	53.435	0.001	0.001	0.000	0.000	0.000	0.000
359	A	2040	VAL	0	0.014	0.032	54.487	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	2041	ASN	0	0.027	0.016	53.056	0.003	0.003	0.000	0.000	0.000	0.000
361	A	2042	ARG	1	0.867	0.913	52.330	-0.051	-0.051	0.000	0.000	0.000	0.000
362	A	2043	ARG	1	0.846	0.902	46.314	-0.058	-0.058	0.000	0.000	0.000	0.000
363	A	2044	LEU	0	0.036	0.021	53.592	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	2045	ILE	0	0.022	0.019	56.145	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	2046	ASP	-1	-0.800	-0.864	55.807	0.041	0.041	0.000	0.000	0.000	0.000
366	A	2047	ALA	0	-0.073	-0.030	56.354	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	2048	VAL	0	0.023	0.000	58.389	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	2049	VAL	0	0.012	0.007	61.601	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	2050	ALA	0	-0.003	-0.006	60.544	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	2051	ARG	1	0.808	0.894	61.076	-0.030	-0.030	0.000	0.000	0.000	0.000
371	A	2052	PHE	0	0.020	0.009	64.405	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	2053	ALA	0	0.031	0.025	65.653	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	2054	GLU	-1	-0.791	-0.845	63.047	0.027	0.027	0.000	0.000	0.000	0.000
374	A	2055	PHE	0	-0.015	-0.003	66.609	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	2056	ALA	0	-0.005	0.006	69.587	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	2057	ILE	0	-0.015	-0.015	67.468	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	2058	ASN	0	-0.005	-0.005	68.119	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	2059	ARG	1	0.810	0.883	71.574	-0.022	-0.022	0.000	0.000	0.000	0.000
379	A	2060	ALA	0	-0.030	0.001	73.837	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	2061	SER	0	-0.069	-0.048	72.960	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	2062	SER	0	-0.014	-0.006	75.094	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	2063	ARG	1	0.804	0.879	77.651	-0.018	-0.018	0.000	0.000	0.000	0.000
383	A	2064	SER	0	0.009	-0.001	80.541	0.000	0.000	0.000	0.000	0.000	0.000
384	A	2065	ASP	-1	-0.778	-0.852	81.464	0.017	0.017	0.000	0.000	0.000	0.000
385	A	2066	SER	0	-0.072	-0.027	77.824	0.000	0.000	0.000	0.000	0.000	0.000
386	A	2067	ALA	0	-0.028	-0.016	77.510	0.001	0.001	0.000	0.000	0.000	0.000
387	A	2068	ILE	0	0.020	0.016	72.074	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2069	PHE	0	0.022	0.012	74.191	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2070	VAL	0	-0.024	-0.025	76.033	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	2071	ALA	0	0.081	0.040	78.428	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2072	GLY	0	0.013	0.020	79.911	0.000	0.000	0.000	0.000	0.000	0.000
392	A	2073	ALA	0	-0.022	-0.003	76.964	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2074	ASN	0	0.019	-0.001	75.553	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2075	ASP	-1	-0.720	-0.803	71.454	0.023	0.023	0.000	0.000	0.000	0.000
395	A	2076	ILE	0	0.022	0.019	72.352	0.001	0.001	0.000	0.000	0.000	0.000
396	A	2077	LYS	1	0.891	0.926	74.337	-0.019	-0.019	0.000	0.000	0.000	0.000
397	A	2078	THR	0	-0.032	-0.028	69.756	0.000	0.000	0.000	0.000	0.000	0.000
398	A	2079	LEU	0	-0.033	-0.019	67.876	0.001	0.001	0.000	0.000	0.000	0.000
399	A	2080	GLN	0	0.000	0.001	70.662	0.001	0.001	0.000	0.000	0.000	0.000
400	A	2081	MET	0	0.019	0.017	72.552	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2082	LEU	0	-0.042	-0.015	65.164	0.001	0.001	0.000	0.000	0.000	0.000
402	A	2083	VAL	0	-0.021	-0.029	68.291	0.001	0.001	0.000	0.000	0.000	0.000
403	A	2084	THR	0	-0.054	-0.033	69.509	0.001	0.001	0.000	0.000	0.000	0.000
404	A	2085	GLU	-1	-0.899	-0.951	69.638	0.027	0.027	0.000	0.000	0.000	0.000
405	A	2086	VAL	0	-0.091	-0.037	63.720	0.001	0.001	0.000	0.000	0.000	0.000
406	A	2087	SER	0	0.004	0.006	62.069	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2088	PRO	0	0.048	0.018	64.460	0.000	0.000	0.000	0.000	0.000	0.000
408	A	2089	GLU	-1	-0.857	-0.923	57.321	0.045	0.045	0.000	0.000	0.000	0.000
409	A	2090	ALA	0	0.012	0.000	60.704	0.001	0.001	0.000	0.000	0.000	0.000
410	A	2091	ARG	1	0.825	0.887	61.668	-0.029	-0.029	0.000	0.000	0.000	0.000
411	A	2092	TYR	0	-0.015	0.000	60.379	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	2093	TYR	0	-0.059	-0.050	56.117	0.001	0.001	0.000	0.000	0.000	0.000
413	A	2094	LEU	0	-0.007	0.004	60.696	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2095	VAL	0	0.042	0.019	63.280	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	2096	SER	0	-0.026	-0.030	60.759	0.000	0.000	0.000	0.000	0.000	0.000
416	A	2097	SER	0	-0.098	-0.060	59.555	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2098	MET	0	0.004	0.000	61.435	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	2099	VAL	0	-0.007	-0.012	64.364	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	2100	ASN	0	-0.028	-0.017	58.588	0.000	0.000	0.000	0.000	0.000	0.000
420	A	2101	GLU	-1	-0.772	-0.866	60.374	0.035	0.035	0.000	0.000	0.000	0.000
421	A	2102	LEU	0	-0.059	-0.003	63.339	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	2103	ARG	1	0.776	0.881	60.580	-0.034	-0.034	0.000	0.000	0.000	0.000
423	A	2104	TYR	0	-0.040	-0.039	62.304	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	2105	PRO	0	0.006	-0.013	67.118	0.000	0.000	0.000	0.000	0.000	0.000
425	A	2106	ASN	0	0.050	0.031	65.388	0.000	0.000	0.000	0.000	0.000	0.000
426	A	2107	ALA	0	0.048	0.014	68.643	0.000	0.000	0.000	0.000	0.000	0.000
427	A	2108	TYR	0	-0.050	-0.051	62.039	0.000	0.000	0.000	0.000	0.000	0.000
428	A	2109	THR	0	-0.034	-0.027	67.347	0.000	0.000	0.000	0.000	0.000	0.000
429	A	2110	ASN	0	-0.045	-0.038	68.674	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2111	TYR	0	-0.031	-0.033	68.984	0.000	0.000	0.000	0.000	0.000	0.000
431	A	2112	PHE	0	0.040	-0.003	64.842	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2113	SER	0	-0.037	-0.020	69.798	0.000	0.000	0.000	0.000	0.000	0.000
433	A	2114	GLN	0	-0.037	-0.022	72.240	0.000	0.000	0.000	0.000	0.000	0.000
434	A	2115	ALA	0	0.027	0.007	71.477	0.000	0.000	0.000	0.000	0.000	0.000
435	A	2116	LEU	0	-0.004	0.001	69.373	0.000	0.000	0.000	0.000	0.000	0.000
436	A	2117	LEU	0	-0.033	-0.016	72.593	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2118	ASP	-1	-0.950	-0.977	76.249	0.021	0.021	0.000	0.000	0.000	0.000
438	A	2119	ILE	0	0.035	0.008	71.448	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2120	PHE	0	-0.066	-0.033	74.572	0.000	0.000	0.000	0.000	0.000	0.000
440	A	2121	GLY	0	-0.019	-0.033	76.678	0.000	0.000	0.000	0.000	0.000	0.000
441	A	2122	HIS	0	-0.022	-0.010	77.931	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	2123	ASP	-1	-0.893	-0.941	79.913	0.021	0.021	0.000	0.000	0.000	0.000
443	A	2124	MET	0	-0.058	-0.001	81.820	0.000	0.000	0.000	0.000	0.000	0.000
444	A	2125	SER	0	-0.029	-0.018	82.811	0.000	0.000	0.000	0.000	0.000	0.000
445	A	2126	ASP	-1	-0.835	-0.913	79.671	0.022	0.022	0.000	0.000	0.000	0.000
446	A	2127	PRO	0	-0.034	-0.027	79.978	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2128	GLU	-1	-0.789	-0.882	73.019	0.028	0.028	0.000	0.000	0.000	0.000
448	A	2129	GLU	-1	-0.728	-0.866	75.402	0.026	0.026	0.000	0.000	0.000	0.000
449	A	2130	ASN	0	-0.066	-0.033	76.414	0.000	0.000	0.000	0.000	0.000	0.000
450	A	2131	LEU	0	-0.031	-0.003	71.853	0.001	0.001	0.000	0.000	0.000	0.000
451	A	2132	VAL	0	0.002	0.003	71.640	0.001	0.001	0.000	0.000	0.000	0.000
452	A	2133	ARG	1	0.885	0.952	72.006	-0.022	-0.022	0.000	0.000	0.000	0.000
453	A	2134	GLU	-1	-0.863	-0.916	71.523	0.029	0.029	0.000	0.000	0.000	0.000
454	A	2135	GLN	0	-0.032	-0.021	65.940	0.001	0.001	0.000	0.000	0.000	0.000
455	A	2136	ILE	0	0.006	0.005	68.363	0.001	0.001	0.000	0.000	0.000	0.000
456	A	2137	VAL	0	-0.031	-0.013	69.673	0.001	0.001	0.000	0.000	0.000	0.000
457	A	2138	ARG	1	0.841	0.914	66.527	-0.032	-0.032	0.000	0.000	0.000	0.000
458	A	2139	VAL	0	0.013	0.010	64.028	0.001	0.001	0.000	0.000	0.000	0.000
459	A	2140	LEU	0	-0.014	-0.014	65.943	0.001	0.001	0.000	0.000	0.000	0.000
460	A	2141	LEU	0	-0.017	-0.009	68.095	0.000	0.000	0.000	0.000	0.000	0.000
461	A	2142	GLU	-1	-0.810	-0.888	61.150	0.040	0.040	0.000	0.000	0.000	0.000
462	A	2143	ARG	1	0.795	0.889	61.005	-0.037	-0.037	0.000	0.000	0.000	0.000
463	A	2144	VAL	0	0.056	0.033	64.730	0.000	0.000	0.000	0.000	0.000	0.000
464	A	2145	LEU	0	-0.002	0.008	65.636	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	2146	GLY	0	0.004	0.010	63.830	0.000	0.000	0.000	0.000	0.000	0.000
466	A	2147	TYR	0	-0.036	-0.036	63.915	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	2148	TRP	0	-0.005	-0.003	60.531	0.001	0.001	0.000	0.000	0.000	0.000
468	A	2149	PRO	0	0.004	-0.009	62.854	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	2150	GLN	0	0.024	0.025	63.915	0.001	0.001	0.000	0.000	0.000	0.000
470	A	2151	PRO	0	0.016	0.008	63.315	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	2152	TRP	0	0.003	-0.015	65.910	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	2153	GLY	0	0.039	0.009	68.528	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	2154	LEU	0	0.009	0.030	66.087	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	2155	ILE	0	0.009	0.002	69.252	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	2156	ILE	0	-0.013	-0.007	72.018	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	2157	THR	0	0.029	0.005	71.597	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	2158	ILE	0	0.004	-0.002	70.235	0.000	0.000	0.000	0.000	0.000	0.000
478	A	2159	LEU	0	-0.019	-0.007	74.547	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	2160	GLU	-1	-0.861	-0.920	77.454	0.020	0.020	0.000	0.000	0.000	0.000
480	A	2161	LEU	0	-0.047	-0.022	74.719	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2162	LEU	0	-0.054	-0.028	77.050	0.000	0.000	0.000	0.000	0.000	0.000
482	A	2163	LYS	1	0.855	0.927	80.175	-0.021	-0.021	0.000	0.000	0.000	0.000
483	A	2164	ASN	0	-0.084	-0.041	82.446	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	2165	ASP	-1	-0.875	-0.945	84.051	0.018	0.018	0.000	0.000	0.000	0.000
485	A	2166	LYS	1	0.879	0.949	82.606	-0.020	-0.020	0.000	0.000	0.000	0.000
486	A	2167	TYR	0	0.041	0.009	80.350	0.000	0.000	0.000	0.000	0.000	0.000
487	A	2168	LEU	0	0.007	0.004	81.671	0.001	0.001	0.000	0.000	0.000	0.000
488	A	2169	PHE	0	0.058	0.029	74.899	0.000	0.000	0.000	0.000	0.000	0.000
489	A	2170	PHE	0	0.010	-0.012	79.699	0.001	0.001	0.000	0.000	0.000	0.000
490	A	2171	GLU	-1	-0.927	-0.968	81.777	0.020	0.020	0.000	0.000	0.000	0.000
491	A	2172	LEU	0	0.063	0.058	76.235	0.000	0.000	0.000	0.000	0.000	0.000
492	A	2173	PRO	0	0.035	0.001	78.083	0.000	0.000	0.000	0.000	0.000	0.000
493	A	2174	PHE	0	0.051	0.026	69.953	0.000	0.000	0.000	0.000	0.000	0.000
494	A	2175	ILE	0	-0.020	-0.003	75.496	0.001	0.001	0.000	0.000	0.000	0.000
495	A	2176	LYS	1	0.750	0.864	77.516	-0.022	-0.022	0.000	0.000	0.000	0.000
496	A	2177	ALA	0	-0.029	0.005	75.464	0.000	0.000	0.000	0.000	0.000	0.000
497	A	2178	THR	0	-0.024	-0.014	71.604	0.001	0.001	0.000	0.000	0.000	0.000
498	A	2179	PRO	0	0.019	0.017	75.038	0.000	0.000	0.000	0.000	0.000	0.000
499	A	2180	GLU	-1	-0.874	-0.954	72.069	0.028	0.028	0.000	0.000	0.000	0.000
500	A	2181	VAL	0	-0.018	-0.010	70.949	0.000	0.000	0.000	0.000	0.000	0.000
501	A	2182	ALA	0	0.038	0.027	73.372	0.000	0.000	0.000	0.000	0.000	0.000
502	A	2183	GLU	-1	-0.977	-0.969	74.842	0.026	0.026	0.000	0.000	0.000	0.000
503	A	2184	ARG	1	0.904	0.960	68.519	-0.031	-0.031	0.000	0.000	0.000	0.000
504	A	2185	PHE	0	0.010	-0.014	71.723	0.000	0.000	0.000	0.000	0.000	0.000
505	A	2186	THR	0	-0.026	-0.020	75.912	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	2187	ALA	0	-0.032	-0.013	75.636	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	2188	LEU	0	-0.003	0.011	73.452	0.000	0.000	0.000	0.000	0.000	0.000
508	A	2189	ALA	0	0.017	-0.004	76.669	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	2190	ARG	1	0.893	0.938	80.157	-0.023	-0.023	0.000	0.000	0.000	0.000
510	A	2191	SER	0	-0.021	-0.007	77.713	0.000	0.000	0.000	0.000	0.000	0.000
511	A	2192	ALA	0	-0.024	0.015	79.749	0.000	0.000	0.000	0.000	0.000	0.000
512	A	2193	ALA	0	-0.097	-0.059	80.633	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1674:LEU)