FMO DATABASE

FMODB ID: 4378N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9708236.179997
FMO2-HF: Nuclear repulsion	9508248.668419
FMO2-HF: Total energy	-199987.511577
FMO2-MP2: Total energy	-200576.049206

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.
-2.12	0.874	0.129	-1.13	-1.993	0.005

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 : -0.029 / q_NPA : -0.023

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	-0.030	-0.017	2.748	-0.660	1.857	0.128	-1.021	-1.624	0.005
4	A	1677	ALA	0	0.004	-0.003	3.927	-0.812	-0.335	0.001	-0.109	-0.369	0.000
5	A	1678	HIS	0	0.014	0.008	5.665	-0.725	-0.725	0.000	0.000	0.000	0.000
6	A	1679	LEU	0	0.002	0.012	7.531	0.048	0.048	0.000	0.000	0.000	0.000
7	A	1680	LEU	0	-0.017	-0.026	8.120	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	1681	GLU	-1	-0.884	-0.937	9.522	0.153	0.153	0.000	0.000	0.000	0.000
9	A	1682	GLN	0	-0.026	0.003	11.858	-0.121	-0.121	0.000	0.000	0.000	0.000
10	A	1683	MET	0	-0.054	-0.031	13.433	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	1684	GLU	-1	-0.925	-0.980	14.752	0.349	0.349	0.000	0.000	0.000	0.000
12	A	1685	TYR	0	0.025	0.026	16.143	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	1686	VAL	0	0.002	0.003	17.997	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	1687	PHE	0	-0.007	-0.025	19.576	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	1688	ASP	-1	-0.872	-0.941	20.500	0.159	0.159	0.000	0.000	0.000	0.000
16	A	1689	GLU	-1	-0.930	-0.969	22.230	0.022	0.022	0.000	0.000	0.000	0.000
17	A	1690	TRP	0	-0.097	-0.064	24.179	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	1691	ILE	0	-0.006	-0.008	24.266	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	1692	HIS	0	0.016	0.014	26.860	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	1693	LEU	0	-0.047	-0.018	28.701	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	1694	CYS	0	-0.098	-0.052	29.747	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	1695	ASN	0	-0.022	-0.009	30.078	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	1696	ASN	0	0.002	0.004	32.894	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	1697	PRO	0	0.005	0.016	34.640	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	1698	HIS	0	-0.046	-0.027	37.726	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	1699	ALA	0	-0.014	0.005	34.872	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	1700	THR	0	-0.036	-0.023	36.869	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	1701	GLU	-1	-0.835	-0.938	36.794	0.021	0.021	0.000	0.000	0.000	0.000
29	A	1702	ARG	1	0.907	0.951	36.760	0.008	0.008	0.000	0.000	0.000	0.000
30	A	1703	ALA	0	-0.007	-0.005	33.254	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	1704	ALA	0	0.075	0.041	31.676	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	1705	MET	0	0.036	0.004	30.936	0.002	0.002	0.000	0.000	0.000	0.000
33	A	1706	ILE	0	-0.043	-0.010	30.438	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	1707	PHE	0	0.050	0.029	23.569	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	1708	VAL	0	0.012	0.004	26.576	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	1709	HIS	0	-0.085	-0.053	26.964	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	1710	GLN	0	-0.012	-0.002	25.241	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	1711	LEU	0	0.024	0.009	21.885	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	1712	HIS	0	-0.029	-0.002	21.955	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	1713	SER	0	0.005	0.004	23.630	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	1714	VAL	0	-0.076	-0.036	20.358	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	1715	GLN	0	-0.023	-0.025	18.485	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	1716	LEU	0	0.001	0.027	17.705	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	1717	VAL	0	0.024	0.004	17.284	0.024	0.024	0.000	0.000	0.000	0.000
45	A	1718	THR	0	-0.028	0.012	17.799	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	1719	ASN	0	0.017	0.011	16.139	0.040	0.040	0.000	0.000	0.000	0.000
47	A	1720	ARG	1	0.977	0.963	19.995	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	1721	ASP	-1	-0.871	-0.942	16.627	0.082	0.082	0.000	0.000	0.000	0.000
49	A	1722	GLU	-1	-0.883	-0.949	14.648	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	1723	PHE	0	0.002	0.003	16.525	0.029	0.029	0.000	0.000	0.000	0.000
51	A	1724	LEU	0	0.011	-0.008	19.076	0.022	0.022	0.000	0.000	0.000	0.000
52	A	1725	LEU	0	-0.016	0.001	11.339	0.030	0.030	0.000	0.000	0.000	0.000
53	A	1726	PHE	0	0.036	0.010	15.876	0.052	0.052	0.000	0.000	0.000	0.000
54	A	1727	LEU	0	-0.032	-0.022	17.388	0.012	0.012	0.000	0.000	0.000	0.000
55	A	1728	ARG	1	0.884	0.935	15.626	-0.317	-0.317	0.000	0.000	0.000	0.000
56	A	1729	HIS	0	0.021	0.023	13.382	0.035	0.035	0.000	0.000	0.000	0.000
57	A	1730	ALA	0	0.041	0.033	16.699	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	1731	LEU	0	-0.028	0.003	20.129	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	1732	ASP	-1	-0.875	-0.926	16.762	0.432	0.432	0.000	0.000	0.000	0.000
60	A	1733	LYS	1	0.938	0.974	15.781	-0.446	-0.446	0.000	0.000	0.000	0.000
61	A	1734	SER	0	-0.062	-0.054	20.425	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	1735	VAL	0	-0.043	-0.019	22.844	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	1736	GLU	-1	-0.862	-0.930	19.147	0.329	0.329	0.000	0.000	0.000	0.000
64	A	1737	ARG	1	0.912	0.957	21.367	-0.190	-0.190	0.000	0.000	0.000	0.000
65	A	1738	PHE	0	-0.035	-0.016	25.267	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	1739	GLU	-1	-0.829	-0.886	25.640	0.207	0.207	0.000	0.000	0.000	0.000
67	A	1740	GLN	0	0.038	0.033	24.639	0.004	0.004	0.000	0.000	0.000	0.000
68	A	1741	GLY	0	-0.005	0.011	27.439	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	1742	ILE	0	-0.029	-0.026	30.564	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	1743	HIS	0	-0.012	-0.010	28.510	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	1744	SER	0	-0.075	-0.040	30.219	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	1745	GLY	0	-0.018	0.001	32.680	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	1746	ALA	0	-0.037	-0.002	33.899	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	1747	SER	0	0.024	0.007	35.863	0.003	0.003	0.000	0.000	0.000	0.000
75	A	1748	ILE	0	0.036	-0.009	35.359	0.004	0.004	0.000	0.000	0.000	0.000
76	A	1749	ALA	0	-0.030	-0.027	35.145	0.004	0.004	0.000	0.000	0.000	0.000
77	A	1750	GLU	-1	-0.893	-0.936	33.408	0.077	0.077	0.000	0.000	0.000	0.000
78	A	1751	SER	0	0.003	0.002	31.018	0.006	0.006	0.000	0.000	0.000	0.000
79	A	1752	PHE	0	-0.035	-0.038	30.153	0.010	0.010	0.000	0.000	0.000	0.000
80	A	1753	GLN	0	0.080	0.051	30.060	0.006	0.006	0.000	0.000	0.000	0.000
81	A	1754	ALA	0	0.018	0.023	25.718	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	1755	VAL	0	0.032	0.002	26.983	0.002	0.002	0.000	0.000	0.000	0.000
83	A	1756	GLU	-1	-0.883	-0.947	27.963	0.078	0.078	0.000	0.000	0.000	0.000
84	A	1757	ALA	0	0.046	0.030	27.943	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	1758	LEU	0	-0.008	0.023	23.693	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	1759	VAL	0	0.024	0.005	26.896	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	1760	LYS	1	0.976	0.998	29.822	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	1761	LEU	0	0.015	0.006	24.451	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	1762	ILE	0	0.009	0.003	25.973	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	1763	ILE	0	-0.020	-0.022	28.685	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	1764	ILE	0	-0.073	-0.035	30.490	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	1765	PHE	0	0.054	0.026	25.765	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	1766	VAL	0	-0.017	0.041	30.407	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	1767	LYS	1	0.910	0.953	32.767	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	1768	SER	0	-0.097	-0.066	31.988	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	1769	HIS	0	-0.007	0.002	30.583	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	1778	SER	0	0.024	-0.008	35.790	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	1779	ALA	0	0.036	0.017	31.333	0.004	0.004	0.000	0.000	0.000	0.000
99	A	1780	ALA	0	0.053	0.031	31.276	0.005	0.005	0.000	0.000	0.000	0.000
100	A	1781	VAL	0	0.008	0.004	32.554	0.006	0.006	0.000	0.000	0.000	0.000
101	A	1782	ALA	0	0.020	0.011	29.618	0.006	0.006	0.000	0.000	0.000	0.000
102	A	1783	PHE	0	-0.023	-0.001	25.522	0.008	0.008	0.000	0.000	0.000	0.000
103	A	1784	MET	0	0.028	0.013	28.075	0.010	0.010	0.000	0.000	0.000	0.000
104	A	1785	ASP	-1	-0.870	-0.938	29.521	0.093	0.093	0.000	0.000	0.000	0.000
105	A	1786	SER	0	-0.070	-0.042	24.437	0.010	0.010	0.000	0.000	0.000	0.000
106	A	1787	ILE	0	0.039	0.009	24.748	0.019	0.019	0.000	0.000	0.000	0.000
107	A	1788	LEU	0	-0.024	0.005	26.148	0.014	0.014	0.000	0.000	0.000	0.000
108	A	1789	ALA	0	-0.011	-0.014	25.292	0.009	0.009	0.000	0.000	0.000	0.000
109	A	1790	LEU	0	-0.021	0.009	20.438	0.019	0.019	0.000	0.000	0.000	0.000
110	A	1791	GLY	0	0.034	0.004	22.885	0.023	0.023	0.000	0.000	0.000	0.000
111	A	1792	VAL	0	0.004	0.002	25.315	0.010	0.010	0.000	0.000	0.000	0.000
112	A	1793	LEU	0	-0.015	0.013	18.061	0.010	0.010	0.000	0.000	0.000	0.000
113	A	1794	VAL	0	0.043	0.019	19.920	0.025	0.025	0.000	0.000	0.000	0.000
114	A	1795	ALA	0	0.040	0.063	21.743	0.014	0.014	0.000	0.000	0.000	0.000
115	A	1796	ASN	0	-0.006	-0.036	23.654	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	1797	SER	0	-0.096	-0.069	18.914	0.015	0.015	0.000	0.000	0.000	0.000
117	A	1798	HIS	0	-0.007	-0.053	20.209	0.005	0.005	0.000	0.000	0.000	0.000
118	A	1799	HIS	0	0.020	0.025	22.668	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	1800	VAL	0	-0.051	-0.024	20.594	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	1801	LYS	1	0.872	0.937	17.125	-0.432	-0.432	0.000	0.000	0.000	0.000
121	A	1802	ARG	1	0.787	0.850	20.991	-0.257	-0.257	0.000	0.000	0.000	0.000
122	A	1803	GLY	0	0.048	0.049	24.202	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	1804	GLU	-1	-0.925	-0.967	26.976	0.192	0.192	0.000	0.000	0.000	0.000
124	A	1805	ASN	0	-0.058	-0.036	25.339	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	1806	PHE	0	-0.010	0.018	26.483	0.003	0.003	0.000	0.000	0.000	0.000
126	A	1807	ASN	0	0.055	0.013	27.880	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	1808	GLN	0	0.070	0.009	29.263	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1809	ARG	1	0.892	0.965	31.825	-0.102	-0.102	0.000	0.000	0.000	0.000
129	A	1810	VAL	0	0.055	0.035	27.150	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	1811	PHE	0	0.064	0.024	23.848	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	1812	TYR	0	-0.053	-0.026	29.525	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	1813	ARG	1	0.854	0.930	31.981	-0.092	-0.092	0.000	0.000	0.000	0.000
133	A	1814	PHE	0	0.033	0.017	26.588	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	1815	PHE	0	0.024	0.001	28.333	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	1816	ALA	0	-0.003	0.002	32.703	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	1817	LEU	0	-0.020	-0.008	32.706	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	1818	LEU	0	0.020	0.014	29.479	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	1819	LEU	0	-0.036	-0.014	34.124	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	1820	HIS	0	-0.018	-0.011	37.332	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	1821	GLU	-1	-0.905	-0.965	35.104	0.051	0.051	0.000	0.000	0.000	0.000
141	A	1822	VAL	0	-0.023	-0.014	35.568	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	1823	GLY	0	-0.003	0.003	38.179	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	1824	LEU	0	-0.037	-0.010	40.215	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	1825	LEU	0	-0.055	-0.022	36.989	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	1826	ALA	0	0.023	0.005	41.107	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	1827	GLY	0	-0.035	-0.017	43.466	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	1828	HIS	0	-0.054	-0.006	38.169	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	1829	PHE	0	-0.011	-0.009	35.991	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	1830	SER	0	0.039	0.023	41.648	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1831	LYS	1	1.012	0.982	43.535	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	1832	SER	0	0.035	0.017	42.854	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1833	HIS	0	0.000	-0.008	39.160	0.004	0.004	0.000	0.000	0.000	0.000
153	A	1834	TYR	0	0.047	0.026	39.234	0.004	0.004	0.000	0.000	0.000	0.000
154	A	1835	GLU	-1	-0.867	-0.950	40.498	0.035	0.035	0.000	0.000	0.000	0.000
155	A	1836	GLN	0	-0.014	-0.009	37.552	0.004	0.004	0.000	0.000	0.000	0.000
156	A	1837	ILE	0	0.024	0.021	35.184	0.004	0.004	0.000	0.000	0.000	0.000
157	A	1838	ILE	0	0.007	0.011	36.501	0.006	0.006	0.000	0.000	0.000	0.000
158	A	1839	LEU	0	-0.004	-0.011	38.567	0.004	0.004	0.000	0.000	0.000	0.000
159	A	1840	ASN	0	-0.055	-0.030	33.344	0.004	0.004	0.000	0.000	0.000	0.000
160	A	1841	PHE	0	0.037	0.012	33.894	0.008	0.008	0.000	0.000	0.000	0.000
161	A	1842	ALA	0	-0.003	-0.004	35.206	0.005	0.005	0.000	0.000	0.000	0.000
162	A	1843	ALA	0	-0.048	-0.020	34.086	0.002	0.002	0.000	0.000	0.000	0.000
163	A	1844	ARG	1	0.934	0.961	28.724	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	1845	LEU	0	0.045	0.023	31.685	0.008	0.008	0.000	0.000	0.000	0.000
165	A	1846	PHE	0	-0.013	0.014	34.248	0.002	0.002	0.000	0.000	0.000	0.000
166	A	1847	ASP	-1	-0.897	-0.953	29.456	0.111	0.111	0.000	0.000	0.000	0.000
167	A	1848	MET	0	-0.089	-0.037	29.299	0.015	0.015	0.000	0.000	0.000	0.000
168	A	1849	ARG	1	0.934	0.986	31.647	-0.103	-0.103	0.000	0.000	0.000	0.000
169	A	1850	PRO	0	0.080	0.043	33.371	0.008	0.008	0.000	0.000	0.000	0.000
170	A	1851	ASN	0	-0.028	-0.030	35.159	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1852	LEU	0	-0.027	-0.011	30.040	0.001	0.001	0.000	0.000	0.000	0.000
172	A	1853	LEU	0	-0.034	-0.014	27.247	0.013	0.013	0.000	0.000	0.000	0.000
173	A	1854	PRO	0	0.040	0.032	30.973	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	1855	GLY	0	0.002	0.003	31.533	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	1856	PHE	0	-0.019	-0.018	30.746	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1857	ALA	0	0.045	0.025	32.806	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	1858	CYS	0	-0.026	-0.008	36.398	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	1859	ALA	0	0.015	0.006	34.151	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	1860	TRP	0	-0.028	-0.038	34.275	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	1861	ALA	0	0.030	0.012	36.186	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	1862	GLY	0	-0.023	-0.010	39.136	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	1863	LEU	0	-0.050	-0.034	33.777	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	1864	VAL	0	0.014	0.018	38.387	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	1865	SER	0	-0.011	-0.013	40.830	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	1866	HIS	0	0.006	0.022	40.156	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	1867	ARG	1	0.904	0.934	42.426	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	1868	ALA	0	0.003	0.007	40.766	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	1869	PHE	0	-0.015	-0.006	39.747	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1870	LEU	0	0.027	0.012	41.854	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1871	PRO	0	-0.033	-0.021	44.777	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	1872	VAL	0	0.004	0.008	42.568	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	1873	ILE	0	-0.043	-0.001	41.573	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	1874	LEU	0	-0.029	-0.016	44.612	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	1875	GLY	0	0.025	0.021	47.885	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	1876	LEU	0	-0.065	-0.025	43.531	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	1877	PRO	0	0.030	0.018	48.238	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1878	ASP	-1	-0.924	-0.968	49.937	0.026	0.026	0.000	0.000	0.000	0.000
198	A	1879	GLU	-1	-0.858	-0.920	50.437	0.031	0.031	0.000	0.000	0.000	0.000
199	A	1880	LYS	1	0.869	0.936	45.661	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	1881	GLY	0	0.025	-0.005	44.396	0.002	0.002	0.000	0.000	0.000	0.000
201	A	1882	TRP	0	0.002	-0.003	45.106	0.003	0.003	0.000	0.000	0.000	0.000
202	A	1883	ALA	0	0.026	0.013	45.265	0.002	0.002	0.000	0.000	0.000	0.000
203	A	1884	PRO	0	-0.029	-0.014	40.477	0.003	0.003	0.000	0.000	0.000	0.000
204	A	1885	PHE	0	0.049	0.022	41.686	0.004	0.004	0.000	0.000	0.000	0.000
205	A	1886	THR	0	0.031	0.012	43.672	0.002	0.002	0.000	0.000	0.000	0.000
206	A	1887	LYS	1	0.935	0.987	38.201	-0.065	-0.065	0.000	0.000	0.000	0.000
207	A	1888	LEU	0	-0.029	-0.018	38.018	0.003	0.003	0.000	0.000	0.000	0.000
208	A	1889	LEU	0	0.013	0.011	40.990	0.003	0.003	0.000	0.000	0.000	0.000
209	A	1890	GLU	-1	-0.906	-0.947	43.326	0.059	0.059	0.000	0.000	0.000	0.000
210	A	1891	GLN	0	-0.034	-0.025	39.039	0.004	0.004	0.000	0.000	0.000	0.000
211	A	1892	PHE	0	-0.024	-0.005	41.627	0.003	0.003	0.000	0.000	0.000	0.000
212	A	1893	LEU	0	0.000	-0.012	42.660	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1894	GLY	0	0.065	0.039	44.545	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1895	CYS	0	-0.075	-0.026	39.906	0.002	0.002	0.000	0.000	0.000	0.000
215	A	1896	VAL	0	-0.005	-0.002	42.575	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1897	GLY	0	0.018	-0.001	45.415	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1898	GLU	-1	-0.866	-0.939	43.606	0.064	0.064	0.000	0.000	0.000	0.000
218	A	1899	LEU	0	0.009	0.008	41.823	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1900	VAL	0	-0.035	-0.016	45.277	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	1901	LYS	1	0.860	0.925	47.768	-0.061	-0.061	0.000	0.000	0.000	0.000
221	A	1902	THR	0	-0.070	-0.025	45.251	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1903	PHE	0	-0.006	0.002	48.314	0.001	0.001	0.000	0.000	0.000	0.000
223	A	1904	THR	0	-0.023	0.002	44.892	0.001	0.001	0.000	0.000	0.000	0.000
224	A	1905	VAL	0	0.046	0.015	47.182	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	1906	SER	0	-0.020	-0.016	42.764	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1907	SER	0	0.022	-0.018	42.515	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	1908	LEU	0	0.039	0.035	38.513	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1909	GLY	0	0.071	0.043	41.978	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1910	LYS	1	0.946	0.973	44.964	-0.064	-0.064	0.000	0.000	0.000	0.000
230	A	1911	GLU	-1	-0.932	-0.962	41.578	0.072	0.072	0.000	0.000	0.000	0.000
231	A	1912	MET	0	-0.015	-0.017	39.383	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1913	TYR	0	0.017	0.000	44.108	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	1914	HIS	0	0.017	-0.005	47.764	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	1915	ALA	0	-0.033	-0.009	44.449	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	1916	ALA	0	0.029	0.004	46.390	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1917	LEU	0	-0.003	0.003	48.039	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	1918	LYS	1	0.926	0.957	46.412	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	1919	ILE	0	0.010	0.010	45.080	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	1920	LEU	0	0.016	0.006	48.930	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	1921	ILE	0	-0.016	-0.001	51.903	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	1922	VAL	0	-0.036	-0.016	49.979	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	1923	LEU	0	-0.024	-0.015	48.576	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	1924	GLN	0	-0.041	-0.015	52.544	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	1925	HIS	0	-0.027	-0.013	56.083	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	1926	ASP	-1	-0.863	-0.929	53.155	0.037	0.037	0.000	0.000	0.000	0.000
246	A	1927	PHE	0	-0.071	-0.043	50.500	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1928	PRO	0	0.071	0.046	54.542	0.001	0.001	0.000	0.000	0.000	0.000
248	A	1929	ILE	0	0.019	-0.008	56.676	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1930	TYR	0	0.009	0.013	48.205	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1931	LEU	0	-0.019	-0.007	52.601	0.001	0.001	0.000	0.000	0.000	0.000
251	A	1932	ASP	-1	-0.780	-0.893	54.622	0.030	0.030	0.000	0.000	0.000	0.000
252	A	1933	LYS	1	0.865	0.940	53.851	-0.031	-0.031	0.000	0.000	0.000	0.000
253	A	1934	PHE	0	-0.002	-0.020	49.078	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1935	ARG	1	0.891	0.948	52.578	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	1936	VAL	0	0.032	0.019	54.424	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1937	GLN	0	0.043	0.013	49.248	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1938	LEU	0	0.021	0.014	48.656	0.002	0.002	0.000	0.000	0.000	0.000
258	A	1939	CYS	0	-0.010	0.020	50.726	0.002	0.002	0.000	0.000	0.000	0.000
259	A	1940	GLN	0	-0.079	-0.047	50.643	0.002	0.002	0.000	0.000	0.000	0.000
260	A	1941	SER	0	-0.098	-0.058	46.675	0.002	0.002	0.000	0.000	0.000	0.000
261	A	1942	LEU	0	-0.004	0.006	47.975	0.003	0.003	0.000	0.000	0.000	0.000
262	A	1943	PRO	0	-0.012	-0.005	49.560	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	1944	LEU	0	0.062	0.010	52.281	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1945	HIS	0	0.015	0.016	55.862	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	1946	ALA	0	-0.038	0.008	52.991	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1947	THR	0	0.051	0.009	55.066	0.001	0.001	0.000	0.000	0.000	0.000
267	A	1948	GLN	0	0.014	0.014	56.481	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1949	LEU	0	-0.008	-0.015	50.413	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1950	VAL	0	0.071	0.030	54.328	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1951	ASN	0	-0.012	-0.018	56.017	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	1952	LEU	0	-0.060	-0.024	54.283	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	1953	ILE	0	-0.016	-0.005	52.514	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1954	LEU	0	-0.034	-0.024	56.353	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	1955	ALA	0	-0.021	-0.014	59.921	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	1956	ALA	0	0.004	0.015	58.234	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	1957	ILE	0	0.002	-0.005	60.312	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1958	PRO	0	-0.029	-0.009	61.656	0.001	0.001	0.000	0.000	0.000	0.000
278	A	1959	PRO	0	0.044	0.002	60.950	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1960	ASN	0	0.001	-0.005	63.848	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	1961	CYS	0	-0.068	0.003	66.304	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	1962	ASN	0	0.042	0.012	68.251	0.001	0.001	0.000	0.000	0.000	0.000
282	A	1963	SER	0	-0.044	-0.039	71.203	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1964	LEU	0	-0.023	0.007	68.009	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1965	ALA	0	0.028	0.020	71.818	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1966	ASP	-1	-0.846	-0.933	74.461	0.022	0.022	0.000	0.000	0.000	0.000
286	A	1967	PRO	0	-0.009	-0.023	73.427	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	1968	PHE	0	-0.007	-0.011	75.201	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1969	GLN	0	-0.031	0.008	79.081	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1970	ALA	0	-0.005	-0.020	81.219	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1971	GLY	0	0.033	0.017	84.546	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1972	LEU	0	-0.015	0.003	77.291	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1973	LYS	1	0.906	0.949	81.810	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	1974	VAL	0	0.097	0.041	75.592	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1975	ASP	-1	-0.872	-0.938	77.982	0.017	0.017	0.000	0.000	0.000	0.000
295	A	1976	LYS	1	0.817	0.909	80.008	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	1977	ILE	0	0.044	0.026	74.559	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1978	PRO	0	-0.011	-0.005	75.185	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1979	ASP	-1	-0.779	-0.909	70.463	0.020	0.020	0.000	0.000	0.000	0.000
299	A	1980	MET	0	-0.104	-0.019	70.972	0.001	0.001	0.000	0.000	0.000	0.000
300	A	1981	LYS	1	0.887	0.931	72.937	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	1982	GLU	-1	-0.911	-0.929	68.563	0.019	0.019	0.000	0.000	0.000	0.000
302	A	1983	ARG	1	0.856	0.900	60.962	-0.023	-0.023	0.000	0.000	0.000	0.000
303	A	1984	PRO	0	-0.039	0.004	62.367	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1985	PRO	0	-0.007	0.001	58.460	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1986	THR	0	0.008	-0.016	57.428	0.001	0.001	0.000	0.000	0.000	0.000
306	A	1987	ALA	0	0.000	-0.006	52.081	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	1988	PHE	0	-0.076	-0.028	52.916	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1989	ASP	-1	-0.851	-0.923	52.828	0.029	0.029	0.000	0.000	0.000	0.000
309	A	1990	SER	0	0.003	0.004	54.674	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1991	ALA	0	0.022	-0.010	57.323	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1992	GLY	0	0.015	0.002	54.579	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	1993	LEU	0	-0.007	0.002	52.040	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1994	LEU	0	0.008	-0.001	54.200	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1995	ARG	1	0.946	0.980	56.138	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	1996	GLU	-1	-0.945	-0.958	49.505	0.032	0.032	0.000	0.000	0.000	0.000
316	A	1997	ALA	0	-0.057	-0.029	53.235	0.001	0.001	0.000	0.000	0.000	0.000
317	A	1998	GLY	0	-0.009	0.010	54.987	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1999	LEU	0	-0.016	-0.018	57.812	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	2000	LEU	0	-0.052	-0.032	59.607	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2001	ASP	-1	-0.874	-0.939	61.489	0.021	0.021	0.000	0.000	0.000	0.000
321	A	2002	ILE	0	-0.031	-0.017	63.696	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	2003	LEU	0	0.032	0.018	63.414	0.000	0.000	0.000	0.000	0.000	0.000
323	A	2004	GLU	-1	-0.923	-0.968	64.710	0.020	0.020	0.000	0.000	0.000	0.000
324	A	2005	ARG	1	0.941	0.976	67.681	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	2006	MET	0	-0.046	-0.003	68.677	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	2007	LEU	0	-0.023	-0.006	67.472	0.000	0.000	0.000	0.000	0.000	0.000
327	A	2008	GLN	0	-0.049	-0.016	71.492	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	2009	ASN	0	-0.045	-0.030	73.834	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	2010	GLY	0	-0.050	-0.004	74.793	0.000	0.000	0.000	0.000	0.000	0.000
330	A	2011	PRO	0	-0.001	-0.001	73.097	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2012	SER	0	-0.011	-0.009	72.044	0.000	0.000	0.000	0.000	0.000	0.000
332	A	2013	GLU	-1	-0.850	-0.939	71.797	0.020	0.020	0.000	0.000	0.000	0.000
333	A	2014	ASP	-1	-0.930	-0.972	68.978	0.021	0.021	0.000	0.000	0.000	0.000
334	A	2015	GLY	0	0.000	-0.018	68.071	0.001	0.001	0.000	0.000	0.000	0.000
335	A	2016	VAL	0	0.040	0.006	66.822	0.001	0.001	0.000	0.000	0.000	0.000
336	A	2017	ALA	0	0.031	0.023	66.300	0.001	0.001	0.000	0.000	0.000	0.000
337	A	2018	GLN	0	-0.004	-0.003	62.690	0.001	0.001	0.000	0.000	0.000	0.000
338	A	2019	ILE	0	-0.020	-0.022	62.292	0.001	0.001	0.000	0.000	0.000	0.000
339	A	2020	ASN	0	0.077	0.023	61.503	0.002	0.002	0.000	0.000	0.000	0.000
340	A	2021	HIS	0	-0.014	0.015	58.453	0.002	0.002	0.000	0.000	0.000	0.000
341	A	2022	ALA	0	0.001	0.001	57.743	0.001	0.001	0.000	0.000	0.000	0.000
342	A	2023	ILE	0	-0.049	-0.021	56.798	0.002	0.002	0.000	0.000	0.000	0.000
343	A	2024	ASN	0	-0.064	-0.065	57.063	0.002	0.002	0.000	0.000	0.000	0.000
344	A	2025	LYS	1	0.897	0.995	53.408	-0.034	-0.034	0.000	0.000	0.000	0.000
345	A	2026	SER	0	-0.014	-0.023	51.183	0.001	0.001	0.000	0.000	0.000	0.000
346	A	2027	ASP	-1	-0.842	-0.909	49.313	0.041	0.041	0.000	0.000	0.000	0.000
347	A	2028	GLY	0	0.013	0.025	48.436	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	2029	GLU	-1	-0.967	-0.997	47.503	0.044	0.044	0.000	0.000	0.000	0.000
349	A	2030	SER	0	-0.056	-0.042	50.238	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	2031	THR	0	0.005	0.011	52.793	0.001	0.001	0.000	0.000	0.000	0.000
351	A	2032	SER	0	-0.008	0.008	53.788	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	2033	PHE	0	0.000	-0.009	55.994	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	2034	GLY	0	-0.018	-0.006	56.362	0.001	0.001	0.000	0.000	0.000	0.000
354	A	2035	TYR	0	-0.056	-0.052	53.493	0.000	0.000	0.000	0.000	0.000	0.000
355	A	2036	VAL	0	0.003	-0.003	56.281	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	2037	PRO	0	-0.002	0.019	55.260	0.002	0.002	0.000	0.000	0.000	0.000
357	A	2038	LEU	0	0.006	-0.016	51.652	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	2039	GLY	0	0.006	0.019	52.874	0.000	0.000	0.000	0.000	0.000	0.000
359	A	2040	VAL	0	0.045	0.026	53.935	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	2041	ASN	0	-0.020	-0.010	51.836	0.002	0.002	0.000	0.000	0.000	0.000
361	A	2042	ARG	1	0.896	0.952	51.727	-0.046	-0.046	0.000	0.000	0.000	0.000
362	A	2043	ARG	1	0.979	0.980	47.133	-0.051	-0.051	0.000	0.000	0.000	0.000
363	A	2044	LEU	0	0.044	0.026	53.880	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	2045	ILE	0	0.026	0.018	56.234	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	2046	ASP	-1	-0.843	-0.924	55.767	0.036	0.036	0.000	0.000	0.000	0.000
366	A	2047	ALA	0	-0.074	-0.031	56.555	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	2048	VAL	0	0.030	0.005	58.460	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	2049	VAL	0	0.031	0.019	61.745	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	2050	ALA	0	0.010	0.001	60.430	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	2051	ARG	1	0.882	0.941	60.862	-0.025	-0.025	0.000	0.000	0.000	0.000
371	A	2052	PHE	0	0.016	0.002	64.182	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	2053	ALA	0	0.016	0.024	65.656	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	2054	GLU	-1	-0.828	-0.896	63.245	0.023	0.023	0.000	0.000	0.000	0.000
374	A	2055	PHE	0	-0.015	0.000	66.643	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	2056	ALA	0	0.002	0.006	69.514	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	2057	ILE	0	-0.024	-0.013	67.766	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	2058	ASN	0	0.031	0.007	68.798	0.000	0.000	0.000	0.000	0.000	0.000
378	A	2059	ARG	1	0.860	0.941	71.803	-0.019	-0.019	0.000	0.000	0.000	0.000
379	A	2060	ALA	0	-0.046	-0.009	74.257	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	2061	SER	0	-0.046	-0.023	73.425	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2062	SER	0	-0.017	-0.001	75.489	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	2063	ARG	1	0.898	0.952	77.755	-0.016	-0.016	0.000	0.000	0.000	0.000
383	A	2064	SER	0	0.026	0.007	80.352	0.000	0.000	0.000	0.000	0.000	0.000
384	A	2065	ASP	-1	-0.905	-0.961	82.331	0.015	0.015	0.000	0.000	0.000	0.000
385	A	2066	SER	0	-0.071	-0.019	78.348	0.000	0.000	0.000	0.000	0.000	0.000
386	A	2067	ALA	0	-0.003	0.008	77.942	0.001	0.001	0.000	0.000	0.000	0.000
387	A	2068	ILE	0	-0.005	-0.010	71.874	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2069	PHE	0	0.010	0.005	74.433	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2070	VAL	0	-0.046	-0.035	76.243	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	2071	ALA	0	0.073	0.031	78.088	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2072	GLY	0	0.014	0.016	80.231	0.000	0.000	0.000	0.000	0.000	0.000
392	A	2073	ALA	0	-0.032	-0.003	76.803	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2074	ASN	0	0.047	0.003	75.823	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2075	ASP	-1	-0.795	-0.883	71.567	0.019	0.019	0.000	0.000	0.000	0.000
395	A	2076	ILE	0	0.074	0.038	72.490	0.001	0.001	0.000	0.000	0.000	0.000
396	A	2077	LYS	1	0.951	0.982	74.602	-0.017	-0.017	0.000	0.000	0.000	0.000
397	A	2078	THR	0	-0.068	-0.056	70.008	0.000	0.000	0.000	0.000	0.000	0.000
398	A	2079	LEU	0	-0.023	-0.021	67.813	0.001	0.001	0.000	0.000	0.000	0.000
399	A	2080	GLN	0	0.050	0.034	70.960	0.001	0.001	0.000	0.000	0.000	0.000
400	A	2081	MET	0	-0.001	0.003	72.733	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2082	LEU	0	-0.057	-0.019	65.437	0.001	0.001	0.000	0.000	0.000	0.000
402	A	2083	VAL	0	-0.013	-0.028	68.357	0.001	0.001	0.000	0.000	0.000	0.000
403	A	2084	THR	0	-0.016	0.003	69.428	0.001	0.001	0.000	0.000	0.000	0.000
404	A	2085	GLU	-1	-0.899	-0.952	69.894	0.023	0.023	0.000	0.000	0.000	0.000
405	A	2086	VAL	0	-0.084	-0.018	64.081	0.001	0.001	0.000	0.000	0.000	0.000
406	A	2087	SER	0	0.008	0.003	62.152	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2088	PRO	0	0.059	0.016	64.576	0.000	0.000	0.000	0.000	0.000	0.000
408	A	2089	GLU	-1	-0.915	-0.964	57.221	0.039	0.039	0.000	0.000	0.000	0.000
409	A	2090	ALA	0	0.022	0.001	60.503	0.001	0.001	0.000	0.000	0.000	0.000
410	A	2091	ARG	1	0.960	0.976	61.521	-0.026	-0.026	0.000	0.000	0.000	0.000
411	A	2092	TYR	0	-0.015	0.007	59.367	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	2093	TYR	0	-0.001	-0.008	55.301	0.001	0.001	0.000	0.000	0.000	0.000
413	A	2094	LEU	0	-0.004	0.010	60.498	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2095	VAL	0	0.031	0.011	63.167	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	2096	SER	0	-0.021	-0.039	60.776	0.000	0.000	0.000	0.000	0.000	0.000
416	A	2097	SER	0	-0.060	-0.007	60.063	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2098	MET	0	0.013	0.006	61.623	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	2099	VAL	0	0.000	-0.007	64.350	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	2100	ASN	0	-0.001	0.004	58.404	0.000	0.000	0.000	0.000	0.000	0.000
420	A	2101	GLU	-1	-0.864	-0.931	60.661	0.031	0.031	0.000	0.000	0.000	0.000
421	A	2102	LEU	0	-0.047	-0.001	63.614	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	2103	ARG	1	0.805	0.920	60.897	-0.030	-0.030	0.000	0.000	0.000	0.000
423	A	2104	TYR	0	-0.002	0.001	62.582	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	2105	PRO	0	0.005	-0.014	66.967	0.000	0.000	0.000	0.000	0.000	0.000
425	A	2106	ASN	0	0.063	0.053	64.916	0.000	0.000	0.000	0.000	0.000	0.000
426	A	2107	ALA	0	0.052	0.013	68.264	0.000	0.000	0.000	0.000	0.000	0.000
427	A	2108	TYR	0	-0.048	-0.038	62.537	0.000	0.000	0.000	0.000	0.000	0.000
428	A	2109	THR	0	0.001	0.002	67.053	0.001	0.001	0.000	0.000	0.000	0.000
429	A	2110	ASN	0	-0.004	-0.021	68.528	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2111	TYR	0	-0.044	-0.021	68.905	0.000	0.000	0.000	0.000	0.000	0.000
431	A	2112	PHE	0	0.040	-0.007	65.364	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2113	SER	0	-0.045	-0.004	69.940	0.000	0.000	0.000	0.000	0.000	0.000
433	A	2114	GLN	0	0.000	-0.009	72.430	0.000	0.000	0.000	0.000	0.000	0.000
434	A	2115	ALA	0	-0.012	-0.011	71.351	0.000	0.000	0.000	0.000	0.000	0.000
435	A	2116	LEU	0	0.001	0.002	69.480	0.000	0.000	0.000	0.000	0.000	0.000
436	A	2117	LEU	0	-0.049	-0.024	72.527	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2118	ASP	-1	-0.963	-0.980	76.093	0.018	0.018	0.000	0.000	0.000	0.000
438	A	2119	ILE	0	0.035	0.015	71.337	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2120	PHE	0	-0.077	-0.027	74.621	0.000	0.000	0.000	0.000	0.000	0.000
440	A	2121	GLY	0	-0.026	-0.030	76.594	0.000	0.000	0.000	0.000	0.000	0.000
441	A	2122	HIS	0	-0.050	-0.021	78.096	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	2123	ASP	-1	-0.895	-0.932	79.621	0.018	0.018	0.000	0.000	0.000	0.000
443	A	2124	MET	0	-0.037	-0.017	81.339	0.001	0.001	0.000	0.000	0.000	0.000
444	A	2125	SER	0	-0.067	-0.035	82.562	0.000	0.000	0.000	0.000	0.000	0.000
445	A	2126	ASP	-1	-0.811	-0.905	79.800	0.019	0.019	0.000	0.000	0.000	0.000
446	A	2127	PRO	0	-0.051	-0.028	80.224	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2128	GLU	-1	-0.898	-0.951	73.700	0.024	0.024	0.000	0.000	0.000	0.000
448	A	2129	GLU	-1	-0.849	-0.940	75.524	0.022	0.022	0.000	0.000	0.000	0.000
449	A	2130	ASN	0	-0.050	-0.041	76.236	0.000	0.000	0.000	0.000	0.000	0.000
450	A	2131	LEU	0	-0.044	-0.011	71.746	0.001	0.001	0.000	0.000	0.000	0.000
451	A	2132	VAL	0	0.025	0.012	71.018	0.001	0.001	0.000	0.000	0.000	0.000
452	A	2133	ARG	1	0.904	0.970	71.925	-0.020	-0.020	0.000	0.000	0.000	0.000
453	A	2134	GLU	-1	-0.886	-0.957	71.511	0.026	0.026	0.000	0.000	0.000	0.000
454	A	2135	GLN	0	-0.047	-0.035	66.016	0.000	0.000	0.000	0.000	0.000	0.000
455	A	2136	ILE	0	0.006	0.007	68.192	0.001	0.001	0.000	0.000	0.000	0.000
456	A	2137	VAL	0	0.001	0.006	69.478	0.001	0.001	0.000	0.000	0.000	0.000
457	A	2138	ARG	1	0.892	0.962	66.565	-0.028	-0.028	0.000	0.000	0.000	0.000
458	A	2139	VAL	0	0.003	0.008	64.022	0.001	0.001	0.000	0.000	0.000	0.000
459	A	2140	LEU	0	-0.002	-0.007	65.747	0.001	0.001	0.000	0.000	0.000	0.000
460	A	2141	LEU	0	-0.012	-0.016	68.049	0.000	0.000	0.000	0.000	0.000	0.000
461	A	2142	GLU	-1	-0.873	-0.942	60.688	0.037	0.037	0.000	0.000	0.000	0.000
462	A	2143	ARG	1	0.818	0.898	60.869	-0.034	-0.034	0.000	0.000	0.000	0.000
463	A	2144	VAL	0	0.002	0.003	64.714	0.000	0.000	0.000	0.000	0.000	0.000
464	A	2145	LEU	0	-0.011	0.001	65.006	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2146	GLY	0	0.002	0.000	63.516	0.000	0.000	0.000	0.000	0.000	0.000
466	A	2147	TYR	0	-0.046	-0.036	64.190	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	2148	TRP	0	-0.011	-0.004	60.324	0.002	0.002	0.000	0.000	0.000	0.000
468	A	2149	PRO	0	0.000	-0.004	62.863	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	2150	GLN	0	0.041	0.041	63.857	0.001	0.001	0.000	0.000	0.000	0.000
470	A	2151	PRO	0	0.022	0.011	63.370	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	2152	TRP	0	0.018	-0.001	65.917	0.000	0.000	0.000	0.000	0.000	0.000
472	A	2153	GLY	0	0.019	-0.015	68.362	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	2154	LEU	0	-0.002	0.011	65.939	0.000	0.000	0.000	0.000	0.000	0.000
474	A	2155	ILE	0	0.011	0.001	69.174	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2156	ILE	0	-0.017	-0.006	72.124	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	2157	THR	0	0.053	0.019	71.593	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	2158	ILE	0	0.012	0.008	70.330	0.000	0.000	0.000	0.000	0.000	0.000
478	A	2159	LEU	0	-0.020	-0.016	74.572	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	2160	GLU	-1	-0.930	-0.946	77.355	0.018	0.018	0.000	0.000	0.000	0.000
480	A	2161	LEU	0	-0.042	-0.033	74.824	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2162	LEU	0	-0.078	-0.039	77.006	0.000	0.000	0.000	0.000	0.000	0.000
482	A	2163	LYS	1	0.890	0.942	80.253	-0.020	-0.020	0.000	0.000	0.000	0.000
483	A	2164	ASN	0	-0.002	0.007	82.408	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	2165	ASP	-1	-0.877	-0.940	84.126	0.017	0.017	0.000	0.000	0.000	0.000
485	A	2166	LYS	1	0.892	0.944	83.568	-0.017	-0.017	0.000	0.000	0.000	0.000
486	A	2167	TYR	0	0.027	0.012	79.701	0.000	0.000	0.000	0.000	0.000	0.000
487	A	2168	LEU	0	0.038	0.017	81.747	0.000	0.000	0.000	0.000	0.000	0.000
488	A	2169	PHE	0	0.028	0.014	75.232	0.000	0.000	0.000	0.000	0.000	0.000
489	A	2170	PHE	0	0.014	-0.009	79.635	0.001	0.001	0.000	0.000	0.000	0.000
490	A	2171	GLU	-1	-1.016	-1.008	81.815	0.018	0.018	0.000	0.000	0.000	0.000
491	A	2172	LEU	0	0.049	0.040	76.364	0.000	0.000	0.000	0.000	0.000	0.000
492	A	2173	PRO	0	0.007	-0.010	78.082	0.000	0.000	0.000	0.000	0.000	0.000
493	A	2174	PHE	0	0.018	0.011	70.295	0.001	0.001	0.000	0.000	0.000	0.000
494	A	2175	ILE	0	-0.021	-0.011	75.312	0.001	0.001	0.000	0.000	0.000	0.000
495	A	2176	LYS	1	0.897	0.949	77.214	-0.020	-0.020	0.000	0.000	0.000	0.000
496	A	2177	ALA	0	-0.021	0.013	74.801	0.000	0.000	0.000	0.000	0.000	0.000
497	A	2178	THR	0	-0.012	-0.014	71.188	0.001	0.001	0.000	0.000	0.000	0.000
498	A	2179	PRO	0	0.020	0.014	74.451	0.000	0.000	0.000	0.000	0.000	0.000
499	A	2180	GLU	-1	-0.867	-0.950	72.000	0.027	0.027	0.000	0.000	0.000	0.000
500	A	2181	VAL	0	-0.011	-0.006	70.349	0.000	0.000	0.000	0.000	0.000	0.000
501	A	2182	ALA	0	0.068	0.043	72.906	0.000	0.000	0.000	0.000	0.000	0.000
502	A	2183	GLU	-1	-0.935	-0.890	74.378	0.026	0.026	0.000	0.000	0.000	0.000
503	A	2184	ARG	1	0.896	0.958	68.565	-0.029	-0.029	0.000	0.000	0.000	0.000
504	A	2185	PHE	0	0.013	-0.010	72.074	0.000	0.000	0.000	0.000	0.000	0.000
505	A	2186	THR	0	-0.071	-0.110	75.595	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	2187	ALA	0	-0.026	-0.010	75.882	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	2188	LEU	0	-0.011	0.004	73.260	0.000	0.000	0.000	0.000	0.000	0.000
508	A	2189	ALA	0	0.012	-0.005	76.696	0.000	0.000	0.000	0.000	0.000	0.000
509	A	2190	ARG	1	0.895	0.947	80.012	-0.021	-0.021	0.000	0.000	0.000	0.000
510	A	2191	SER	0	-0.028	-0.002	77.812	0.000	0.000	0.000	0.000	0.000	0.000
511	A	2192	ALA	0	-0.030	0.004	79.633	0.000	0.000	0.000	0.000	0.000	0.000
512	A	2193	ALA	0	-0.062	-0.017	80.630	-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)