FMO DATABASE

FMODB ID: 14J2Z

Calculation Name: 4C0E-A-Xray321

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	515
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9733310.906894
FMO2-HF: Nuclear repulsion	9533001.611157
FMO2-HF: Total energy	-200309.295737
FMO2-MP2: Total energy	-200898.740214

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:1673:ACE )

Summations of interaction energy for fragment #1(A:1673:ACE )

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.
-0.476	0.806	0.031	-0.55	-0.764	-0.001

Interaction energy analysis for fragmet #1(A:1673:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.021

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	1675	GLU	-1	-0.828	-0.914	3.815	-0.742	0.307	-0.007	-0.469	-0.574	-0.001
4	A	1676	ALA	0	-0.048	-0.028	3.241	0.192	0.425	0.038	-0.081	-0.190	0.000
5	A	1677	ALA	0	0.005	0.000	4.823	0.216	0.216	0.000	0.000	0.000	0.000
6	A	1678	HIS	0	0.020	0.011	6.216	0.063	0.063	0.000	0.000	0.000	0.000
7	A	1679	LEU	0	0.002	0.011	8.494	0.087	0.087	0.000	0.000	0.000	0.000
8	A	1680	LEU	0	-0.017	-0.025	7.328	0.043	0.043	0.000	0.000	0.000	0.000
9	A	1681	GLU	-1	-0.883	-0.936	10.474	-0.280	-0.280	0.000	0.000	0.000	0.000
10	A	1682	GLN	0	-0.025	0.003	12.543	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	1683	MET	0	-0.064	-0.035	13.386	0.010	0.010	0.000	0.000	0.000	0.000
12	A	1684	GLU	-1	-0.922	-0.980	14.635	0.009	0.009	0.000	0.000	0.000	0.000
13	A	1685	TYR	0	0.022	0.025	16.384	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	1686	VAL	0	0.005	0.004	18.320	0.002	0.002	0.000	0.000	0.000	0.000
15	A	1687	PHE	0	-0.004	-0.024	19.437	0.003	0.003	0.000	0.000	0.000	0.000
16	A	1688	ASP	-1	-0.872	-0.940	20.565	0.005	0.005	0.000	0.000	0.000	0.000
17	A	1689	GLU	-1	-0.935	-0.970	22.556	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	1690	TRP	0	-0.098	-0.064	24.193	0.000	0.000	0.000	0.000	0.000	0.000
19	A	1691	ILE	0	-0.006	-0.008	23.623	0.000	0.000	0.000	0.000	0.000	0.000
20	A	1692	HIS	0	0.017	0.015	26.930	0.000	0.000	0.000	0.000	0.000	0.000
21	A	1693	LEU	0	-0.047	-0.018	28.804	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	1694	CYS	0	-0.108	-0.055	29.416	0.002	0.002	0.000	0.000	0.000	0.000
23	A	1695	ASN	0	-0.014	-0.006	29.923	0.002	0.002	0.000	0.000	0.000	0.000
24	A	1696	ASN	0	0.000	0.003	32.976	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	1697	PRO	0	0.009	0.018	34.885	0.001	0.001	0.000	0.000	0.000	0.000
26	A	1698	HIS	0	-0.047	-0.027	38.139	0.001	0.001	0.000	0.000	0.000	0.000
27	A	1699	ALA	0	-0.016	0.005	35.257	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	1700	THR	0	-0.035	-0.023	37.260	0.002	0.002	0.000	0.000	0.000	0.000
29	A	1701	GLU	-1	-0.835	-0.938	37.008	0.016	0.016	0.000	0.000	0.000	0.000
30	A	1702	ARG	1	0.907	0.951	36.784	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	1703	ALA	0	-0.007	-0.004	33.767	0.000	0.000	0.000	0.000	0.000	0.000
32	A	1704	ALA	0	0.076	0.041	31.714	0.000	0.000	0.000	0.000	0.000	0.000
33	A	1705	MET	0	0.041	0.005	31.037	0.003	0.003	0.000	0.000	0.000	0.000
34	A	1706	ILE	0	-0.046	-0.010	31.388	0.001	0.001	0.000	0.000	0.000	0.000
35	A	1707	PHE	0	0.050	0.028	23.734	0.000	0.000	0.000	0.000	0.000	0.000
36	A	1708	VAL	0	0.010	0.003	26.965	0.002	0.002	0.000	0.000	0.000	0.000
37	A	1709	HIS	0	-0.081	-0.053	27.334	0.005	0.005	0.000	0.000	0.000	0.000
38	A	1710	GLN	0	-0.013	-0.003	26.662	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1711	LEU	0	0.018	0.007	22.184	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	1712	HIS	0	-0.023	0.001	22.648	0.000	0.000	0.000	0.000	0.000	0.000
41	A	1713	SER	0	0.005	0.004	24.671	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	1714	VAL	0	-0.077	-0.037	22.766	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	1715	GLN	0	-0.023	-0.025	20.100	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	1716	LEU	0	0.000	0.027	18.628	0.002	0.002	0.000	0.000	0.000	0.000
45	A	1717	VAL	0	0.024	0.004	17.909	0.018	0.018	0.000	0.000	0.000	0.000
46	A	1718	THR	0	-0.030	0.011	18.568	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	1719	ASN	0	0.016	0.010	16.517	0.018	0.018	0.000	0.000	0.000	0.000
48	A	1720	ARG	1	0.981	0.964	20.169	-0.109	-0.109	0.000	0.000	0.000	0.000
49	A	1721	ASP	-1	-0.871	-0.942	16.225	0.218	0.218	0.000	0.000	0.000	0.000
50	A	1722	GLU	-1	-0.882	-0.950	14.897	0.134	0.134	0.000	0.000	0.000	0.000
51	A	1723	PHE	0	0.002	0.003	16.494	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	1724	LEU	0	0.013	-0.006	18.063	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	1725	LEU	0	-0.017	0.001	10.841	0.012	0.012	0.000	0.000	0.000	0.000
54	A	1726	PHE	0	0.034	0.012	14.864	0.003	0.003	0.000	0.000	0.000	0.000
55	A	1727	LEU	0	-0.027	-0.020	16.736	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	1728	ARG	1	0.883	0.935	13.866	-0.341	-0.341	0.000	0.000	0.000	0.000
57	A	1729	HIS	0	0.021	0.023	12.289	0.037	0.037	0.000	0.000	0.000	0.000
58	A	1730	ALA	0	0.044	0.033	15.450	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	1731	LEU	0	-0.030	0.003	19.066	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	1732	ASP	-1	-0.875	-0.926	15.120	0.163	0.163	0.000	0.000	0.000	0.000
61	A	1733	LYS	1	0.934	0.973	14.689	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	1734	SER	0	-0.060	-0.054	19.247	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	1735	VAL	0	-0.046	-0.020	21.169	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	1736	GLU	-1	-0.859	-0.928	18.034	0.039	0.039	0.000	0.000	0.000	0.000
65	A	1737	ARG	1	0.914	0.957	21.266	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	1738	PHE	0	-0.038	-0.017	24.205	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	1739	GLU	-1	-0.828	-0.885	23.994	0.061	0.061	0.000	0.000	0.000	0.000
68	A	1740	GLN	0	0.039	0.033	24.249	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	1741	GLY	0	-0.003	0.012	26.582	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	1742	ILE	0	-0.032	-0.026	29.730	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	1743	HIS	0	-0.011	-0.010	27.350	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	1744	SER	0	-0.075	-0.040	29.732	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	1745	GLY	0	-0.019	0.001	32.173	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	1746	ALA	0	-0.038	-0.003	33.170	0.000	0.000	0.000	0.000	0.000	0.000
75	A	1747	SER	0	0.025	0.007	35.165	0.003	0.003	0.000	0.000	0.000	0.000
76	A	1748	ILE	0	0.034	-0.010	33.913	0.001	0.001	0.000	0.000	0.000	0.000
77	A	1749	ALA	0	-0.030	-0.026	33.875	0.003	0.003	0.000	0.000	0.000	0.000
78	A	1750	GLU	-1	-0.891	-0.935	32.787	0.014	0.014	0.000	0.000	0.000	0.000
79	A	1751	SER	0	-0.001	0.000	29.817	0.000	0.000	0.000	0.000	0.000	0.000
80	A	1752	PHE	0	-0.031	-0.037	29.018	0.005	0.005	0.000	0.000	0.000	0.000
81	A	1753	GLN	0	0.080	0.052	29.321	0.003	0.003	0.000	0.000	0.000	0.000
82	A	1754	ALA	0	0.019	0.024	24.765	0.001	0.001	0.000	0.000	0.000	0.000
83	A	1755	VAL	0	0.032	0.001	25.760	0.005	0.005	0.000	0.000	0.000	0.000
84	A	1756	GLU	-1	-0.882	-0.946	26.754	0.039	0.039	0.000	0.000	0.000	0.000
85	A	1757	ALA	0	0.045	0.030	27.203	0.000	0.000	0.000	0.000	0.000	0.000
86	A	1758	LEU	0	-0.004	0.025	22.629	0.000	0.000	0.000	0.000	0.000	0.000
87	A	1759	VAL	0	0.018	0.004	25.935	0.003	0.003	0.000	0.000	0.000	0.000
88	A	1760	LYS	1	0.976	0.998	28.699	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	1761	LEU	0	0.020	0.007	24.051	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	1762	ILE	0	0.005	0.002	24.773	0.001	0.001	0.000	0.000	0.000	0.000
91	A	1763	ILE	0	-0.016	-0.020	27.856	0.000	0.000	0.000	0.000	0.000	0.000
92	A	1764	ILE	0	-0.073	-0.035	30.084	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	1765	PHE	0	0.053	0.026	25.728	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	1766	VAL	0	-0.021	0.039	30.002	0.000	0.000	0.000	0.000	0.000	0.000
95	A	1767	LYS	1	0.909	0.952	32.140	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	1768	SER	0	-0.095	-0.066	31.653	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	1769	HIS	0	-0.049	-0.020	30.211	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1770	NME	0	0.014	0.015	35.492	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	1777	ACE	0	0.039	0.009	36.577	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1778	SER	0	-0.001	-0.022	35.070	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	1779	ALA	0	0.041	0.026	30.983	0.004	0.004	0.000	0.000	0.000	0.000
102	A	1780	ALA	0	0.053	0.032	30.646	0.005	0.005	0.000	0.000	0.000	0.000
103	A	1781	VAL	0	0.015	0.007	31.675	0.003	0.003	0.000	0.000	0.000	0.000
104	A	1782	ALA	0	0.013	0.007	28.811	0.004	0.004	0.000	0.000	0.000	0.000
105	A	1783	PHE	0	-0.019	0.000	24.922	0.009	0.009	0.000	0.000	0.000	0.000
106	A	1784	MET	0	0.031	0.015	27.050	0.006	0.006	0.000	0.000	0.000	0.000
107	A	1785	ASP	-1	-0.869	-0.938	28.195	0.115	0.115	0.000	0.000	0.000	0.000
108	A	1786	SER	0	-0.068	-0.041	23.323	0.009	0.009	0.000	0.000	0.000	0.000
109	A	1787	ILE	0	0.033	0.006	23.334	0.014	0.014	0.000	0.000	0.000	0.000
110	A	1788	LEU	0	-0.024	0.005	24.576	0.004	0.004	0.000	0.000	0.000	0.000
111	A	1789	ALA	0	-0.008	-0.013	23.680	0.003	0.003	0.000	0.000	0.000	0.000
112	A	1790	LEU	0	-0.021	0.009	18.914	0.018	0.018	0.000	0.000	0.000	0.000
113	A	1791	GLY	0	0.034	0.004	20.958	0.010	0.010	0.000	0.000	0.000	0.000
114	A	1792	VAL	0	0.005	0.002	23.229	0.000	0.000	0.000	0.000	0.000	0.000
115	A	1793	LEU	0	-0.017	0.014	15.971	0.005	0.005	0.000	0.000	0.000	0.000
116	A	1794	VAL	0	0.040	0.017	17.952	0.014	0.014	0.000	0.000	0.000	0.000
117	A	1795	ALA	0	0.043	0.065	19.608	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	1796	ASN	0	-0.004	-0.035	21.206	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	1797	SER	0	-0.097	-0.070	16.549	0.002	0.002	0.000	0.000	0.000	0.000
120	A	1798	HIS	0	-0.010	-0.054	18.345	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	1799	HIS	0	0.023	0.026	20.405	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	1800	VAL	0	-0.051	-0.023	18.279	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	1801	LYS	1	0.869	0.935	14.876	-0.211	-0.211	0.000	0.000	0.000	0.000
124	A	1802	ARG	1	0.785	0.849	18.806	-0.102	-0.102	0.000	0.000	0.000	0.000
125	A	1803	GLY	0	0.052	0.051	22.103	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	1804	GLU	-1	-0.929	-0.967	25.044	0.075	0.075	0.000	0.000	0.000	0.000
127	A	1805	ASN	0	-0.057	-0.038	23.483	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	1806	PHE	0	-0.011	0.018	24.216	0.000	0.000	0.000	0.000	0.000	0.000
129	A	1807	ASN	0	0.054	0.012	25.828	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	1808	GLN	0	0.071	0.008	27.275	0.005	0.005	0.000	0.000	0.000	0.000
131	A	1809	ARG	1	0.895	0.966	29.780	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	1810	VAL	0	0.054	0.034	25.582	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1811	PHE	0	0.061	0.023	21.834	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1812	TYR	0	-0.047	-0.024	27.634	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1813	ARG	1	0.849	0.928	30.392	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	1814	PHE	0	0.032	0.017	25.079	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	1815	PHE	0	0.026	0.002	26.307	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	1816	ALA	0	-0.002	0.003	30.919	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	1817	LEU	0	-0.021	-0.008	31.354	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	1818	LEU	0	0.015	0.012	27.983	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	1819	LEU	0	-0.030	-0.011	32.652	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	1820	HIS	0	-0.018	-0.011	35.743	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	1821	GLU	-1	-0.905	-0.965	33.917	0.039	0.039	0.000	0.000	0.000	0.000
144	A	1822	VAL	0	-0.024	-0.014	34.267	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	1823	GLY	0	-0.001	0.005	36.946	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1824	LEU	0	-0.034	-0.010	39.099	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	1825	LEU	0	-0.059	-0.025	36.058	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	1826	ALA	0	0.025	0.007	40.147	0.001	0.001	0.000	0.000	0.000	0.000
149	A	1827	GLY	0	-0.032	-0.016	42.394	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1828	HIS	0	-0.051	-0.009	37.585	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	1829	PHE	0	-0.017	-0.011	35.105	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1830	SER	0	0.057	0.029	40.835	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1831	LYS	1	1.011	0.982	42.569	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	1832	SER	0	0.032	0.017	41.959	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1833	HIS	0	-0.006	-0.007	38.260	0.003	0.003	0.000	0.000	0.000	0.000
156	A	1834	TYR	0	0.045	0.024	38.122	0.004	0.004	0.000	0.000	0.000	0.000
157	A	1835	GLU	-1	-0.866	-0.950	39.189	0.046	0.046	0.000	0.000	0.000	0.000
158	A	1836	GLN	0	-0.016	-0.010	36.332	0.004	0.004	0.000	0.000	0.000	0.000
159	A	1837	ILE	0	0.018	0.019	33.851	0.005	0.005	0.000	0.000	0.000	0.000
160	A	1838	ILE	0	0.006	0.011	34.989	0.004	0.004	0.000	0.000	0.000	0.000
161	A	1839	LEU	0	0.002	-0.009	36.873	0.002	0.002	0.000	0.000	0.000	0.000
162	A	1840	ASN	0	-0.055	-0.030	31.808	0.006	0.006	0.000	0.000	0.000	0.000
163	A	1841	PHE	0	0.036	0.011	32.147	0.006	0.006	0.000	0.000	0.000	0.000
164	A	1842	ALA	0	-0.004	-0.004	33.294	0.002	0.002	0.000	0.000	0.000	0.000
165	A	1843	ALA	0	-0.046	-0.019	32.284	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1844	ARG	1	0.931	0.960	26.911	-0.112	-0.112	0.000	0.000	0.000	0.000
167	A	1845	LEU	0	0.043	0.021	29.550	0.004	0.004	0.000	0.000	0.000	0.000
168	A	1846	PHE	0	-0.008	0.017	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1847	ASP	-1	-0.897	-0.952	27.220	0.118	0.118	0.000	0.000	0.000	0.000
170	A	1848	MET	0	-0.090	-0.038	26.959	0.009	0.009	0.000	0.000	0.000	0.000
171	A	1849	ARG	1	0.933	0.986	29.247	-0.101	-0.101	0.000	0.000	0.000	0.000
172	A	1850	PRO	0	0.061	0.037	30.895	0.005	0.005	0.000	0.000	0.000	0.000
173	A	1851	ASN	0	-0.006	-0.022	32.718	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1852	LEU	0	-0.027	-0.011	27.552	0.002	0.002	0.000	0.000	0.000	0.000
175	A	1853	LEU	0	-0.035	-0.016	24.786	0.008	0.008	0.000	0.000	0.000	0.000
176	A	1854	PRO	0	0.038	0.032	28.572	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	1855	GLY	0	0.004	0.004	29.233	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	1856	PHE	0	-0.021	-0.019	28.418	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	1857	ALA	0	0.048	0.026	30.486	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	1858	CYS	0	-0.025	-0.007	34.030	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	1859	ALA	0	0.015	0.006	31.998	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	1860	TRP	0	-0.033	-0.039	31.990	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	1861	ALA	0	0.037	0.015	33.948	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	1862	GLY	0	-0.023	-0.010	36.976	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	1863	LEU	0	-0.052	-0.035	31.736	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	1864	VAL	0	0.003	0.014	36.327	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1865	SER	0	0.000	-0.009	38.675	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	1866	HIS	0	0.006	0.021	38.345	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	1867	ARG	1	0.905	0.935	40.482	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	1868	ALA	0	0.003	0.007	39.046	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	1869	PHE	0	-0.017	-0.008	37.909	0.002	0.002	0.000	0.000	0.000	0.000
192	A	1870	LEU	0	0.030	0.014	40.034	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1871	PRO	0	-0.033	-0.020	42.829	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1872	VAL	0	0.004	0.008	40.954	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	1873	ILE	0	-0.043	-0.002	39.781	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1874	LEU	0	-0.037	-0.018	42.840	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1875	GLY	0	0.034	0.024	46.152	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	1876	LEU	0	-0.066	-0.026	41.950	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	1877	PRO	0	0.032	0.018	46.670	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1878	ASP	-1	-0.925	-0.968	48.401	0.037	0.037	0.000	0.000	0.000	0.000
201	A	1879	GLU	-1	-0.859	-0.920	48.688	0.036	0.036	0.000	0.000	0.000	0.000
202	A	1880	LYS	1	0.867	0.936	44.080	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	1881	GLY	0	0.026	-0.007	42.619	0.003	0.003	0.000	0.000	0.000	0.000
204	A	1882	TRP	0	-0.001	-0.003	43.201	0.001	0.001	0.000	0.000	0.000	0.000
205	A	1883	ALA	0	0.029	0.015	43.317	0.001	0.001	0.000	0.000	0.000	0.000
206	A	1884	PRO	0	-0.028	-0.014	38.563	0.002	0.002	0.000	0.000	0.000	0.000
207	A	1885	PHE	0	0.043	0.019	39.600	0.002	0.002	0.000	0.000	0.000	0.000
208	A	1886	THR	0	0.035	0.014	41.598	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1887	LYS	1	0.937	0.988	36.079	-0.073	-0.073	0.000	0.000	0.000	0.000
210	A	1888	LEU	0	-0.035	-0.021	35.873	0.002	0.002	0.000	0.000	0.000	0.000
211	A	1889	LEU	0	0.017	0.012	38.704	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1890	GLU	-1	-0.903	-0.945	40.901	0.055	0.055	0.000	0.000	0.000	0.000
213	A	1891	GLN	0	-0.032	-0.025	36.615	0.002	0.002	0.000	0.000	0.000	0.000
214	A	1892	PHE	0	-0.028	-0.007	39.184	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1893	LEU	0	0.000	-0.012	40.214	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	1894	GLY	0	0.070	0.042	42.061	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	1895	CYS	0	-0.078	-0.028	37.468	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	1896	VAL	0	-0.008	-0.004	40.121	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	1897	GLY	0	0.022	0.001	42.988	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	1898	GLU	-1	-0.862	-0.936	41.175	0.044	0.044	0.000	0.000	0.000	0.000
221	A	1899	LEU	0	0.005	0.006	39.493	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	1900	VAL	0	-0.038	-0.017	42.909	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	1901	LYS	1	0.863	0.927	45.360	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	1902	THR	0	-0.069	-0.025	42.938	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1903	PHE	0	-0.007	0.002	46.013	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1904	THR	0	-0.025	0.002	42.627	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	1905	VAL	0	0.048	0.014	44.991	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1906	SER	0	-0.022	-0.017	40.605	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1907	SER	0	0.022	-0.019	40.389	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1908	LEU	0	0.038	0.035	36.242	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1909	GLY	0	0.070	0.044	39.730	0.001	0.001	0.000	0.000	0.000	0.000
232	A	1910	LYS	1	0.947	0.973	42.666	-0.028	-0.028	0.000	0.000	0.000	0.000
233	A	1911	GLU	-1	-0.931	-0.962	39.402	0.038	0.038	0.000	0.000	0.000	0.000
234	A	1912	MET	0	-0.018	-0.019	37.040	0.001	0.001	0.000	0.000	0.000	0.000
235	A	1913	TYR	0	0.019	0.001	41.769	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1914	HIS	0	0.019	-0.004	45.489	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1915	ALA	0	-0.035	-0.010	42.215	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1916	ALA	0	0.031	0.005	44.153	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1917	LEU	0	-0.008	0.002	45.709	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1918	LYS	1	0.928	0.958	44.350	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	1919	ILE	0	0.012	0.010	42.845	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	1920	LEU	0	0.015	0.006	46.725	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1921	ILE	0	-0.014	0.000	49.632	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1922	VAL	0	-0.039	-0.018	47.940	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1923	LEU	0	-0.023	-0.015	46.345	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1924	GLN	0	-0.038	-0.013	50.378	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	1925	HIS	0	-0.025	-0.012	53.944	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1926	ASP	-1	-0.866	-0.931	51.140	0.029	0.029	0.000	0.000	0.000	0.000
249	A	1927	PHE	0	-0.075	-0.046	48.557	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1928	PRO	0	0.075	0.048	52.523	0.001	0.001	0.000	0.000	0.000	0.000
251	A	1929	ILE	0	0.016	-0.009	54.726	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1930	TYR	0	0.009	0.012	45.990	0.001	0.001	0.000	0.000	0.000	0.000
253	A	1931	LEU	0	-0.019	-0.006	50.359	0.001	0.001	0.000	0.000	0.000	0.000
254	A	1932	ASP	-1	-0.771	-0.890	52.422	0.028	0.028	0.000	0.000	0.000	0.000
255	A	1933	LYS	1	0.859	0.938	51.969	-0.035	-0.035	0.000	0.000	0.000	0.000
256	A	1934	PHE	0	-0.002	-0.021	46.977	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1935	ARG	1	0.887	0.947	50.289	-0.028	-0.028	0.000	0.000	0.000	0.000
258	A	1936	VAL	0	0.033	0.019	52.051	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1937	GLN	0	0.044	0.013	46.925	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	1938	LEU	0	0.020	0.013	46.306	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1939	CYS	0	-0.012	0.019	48.242	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1940	GLN	0	-0.076	-0.045	48.171	0.002	0.002	0.000	0.000	0.000	0.000
263	A	1941	SER	0	-0.095	-0.056	44.180	0.001	0.001	0.000	0.000	0.000	0.000
264	A	1942	LEU	0	-0.008	0.004	45.491	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1943	PRO	0	-0.008	-0.004	47.101	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	1944	LEU	0	0.063	0.011	49.819	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	1945	HIS	0	0.015	0.016	53.416	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	1946	ALA	0	-0.040	0.008	50.552	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	1947	THR	0	0.052	0.010	52.624	0.001	0.001	0.000	0.000	0.000	0.000
270	A	1948	GLN	0	0.015	0.015	54.064	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1949	LEU	0	-0.011	-0.017	47.967	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1950	VAL	0	0.071	0.030	51.884	0.001	0.001	0.000	0.000	0.000	0.000
273	A	1951	ASN	0	-0.014	-0.018	53.540	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1952	LEU	0	-0.059	-0.023	51.921	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	1953	ILE	0	-0.016	-0.006	50.113	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1954	LEU	0	-0.035	-0.024	53.968	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1955	ALA	0	-0.017	-0.011	57.522	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1956	ALA	0	0.000	0.013	55.958	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1957	ILE	0	0.004	-0.004	58.046	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1958	PRO	0	-0.029	-0.010	59.601	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1959	PRO	0	0.043	0.002	59.006	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	1960	ASN	0	-0.002	-0.006	61.878	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1961	CYS	0	-0.068	0.003	64.294	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	1962	ASN	0	0.041	0.011	66.214	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1963	SER	0	-0.040	-0.038	69.148	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	1964	LEU	0	-0.032	0.004	65.778	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1965	ALA	0	0.026	0.018	69.609	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1966	ASP	-1	-0.854	-0.938	72.153	0.016	0.016	0.000	0.000	0.000	0.000
289	A	1967	PRO	0	-0.027	-0.035	71.050	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1968	PHE	0	0.012	-0.002	72.800	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1969	GLN	0	-0.029	0.016	76.717	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1970	ALA	0	-0.013	-0.028	78.902	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1971	GLY	0	0.065	0.041	82.178	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1972	LEU	0	-0.020	0.000	74.974	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1973	LYS	1	0.901	0.946	79.449	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	1974	VAL	0	0.096	0.040	73.264	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1975	ASP	-1	-0.877	-0.941	75.736	0.016	0.016	0.000	0.000	0.000	0.000
298	A	1976	LYS	1	0.814	0.908	77.755	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	1977	ILE	0	0.048	0.028	72.369	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1978	PRO	0	-0.014	-0.007	73.127	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1979	ASP	-1	-0.780	-0.910	68.366	0.020	0.020	0.000	0.000	0.000	0.000
302	A	1980	MET	0	-0.098	-0.015	68.850	0.001	0.001	0.000	0.000	0.000	0.000
303	A	1981	LYS	1	0.881	0.929	70.817	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	1982	GLU	-1	-0.911	-0.930	66.551	0.021	0.021	0.000	0.000	0.000	0.000
305	A	1983	ARG	1	0.855	0.899	58.927	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	1984	PRO	0	-0.038	0.004	60.218	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1985	PRO	0	-0.008	0.001	56.459	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1986	THR	0	0.004	-0.017	55.307	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1987	ALA	0	0.003	-0.007	50.016	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1988	PHE	0	-0.077	-0.027	50.827	0.002	0.002	0.000	0.000	0.000	0.000
311	A	1989	ASP	-1	-0.851	-0.924	50.718	0.037	0.037	0.000	0.000	0.000	0.000
312	A	1990	SER	0	0.004	0.005	52.561	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1991	ALA	0	0.023	-0.010	55.128	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1992	GLY	0	0.012	0.000	52.546	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1993	LEU	0	-0.006	0.003	49.722	0.001	0.001	0.000	0.000	0.000	0.000
316	A	1994	LEU	0	0.012	0.001	52.017	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1995	ARG	1	0.945	0.979	54.119	-0.034	-0.034	0.000	0.000	0.000	0.000
318	A	1996	GLU	-1	-0.945	-0.957	47.489	0.045	0.045	0.000	0.000	0.000	0.000
319	A	1997	ALA	0	-0.057	-0.028	51.109	0.001	0.001	0.000	0.000	0.000	0.000
320	A	1998	GLY	0	-0.013	0.008	52.781	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	1999	LEU	0	-0.018	-0.020	55.687	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	2000	LEU	0	-0.053	-0.032	57.564	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	2001	ASP	-1	-0.875	-0.938	59.351	0.029	0.029	0.000	0.000	0.000	0.000
324	A	2002	ILE	0	-0.030	-0.018	61.490	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	2003	LEU	0	0.033	0.019	61.132	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	2004	GLU	-1	-0.923	-0.967	62.677	0.026	0.026	0.000	0.000	0.000	0.000
327	A	2005	ARG	1	0.942	0.976	65.548	-0.024	-0.024	0.000	0.000	0.000	0.000
328	A	2006	MET	0	-0.047	-0.004	66.313	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	2007	LEU	0	-0.024	-0.006	65.246	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	2008	GLN	0	-0.047	-0.015	69.310	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	2009	ASN	0	-0.046	-0.031	71.665	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	2010	GLY	0	-0.048	-0.004	72.566	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	2011	PRO	0	-0.004	-0.001	70.754	0.000	0.000	0.000	0.000	0.000	0.000
334	A	2012	SER	0	-0.007	-0.008	69.742	0.000	0.000	0.000	0.000	0.000	0.000
335	A	2013	GLU	-1	-0.851	-0.940	69.441	0.020	0.020	0.000	0.000	0.000	0.000
336	A	2014	ASP	-1	-0.930	-0.972	66.574	0.024	0.024	0.000	0.000	0.000	0.000
337	A	2015	GLY	0	0.001	-0.018	65.753	0.001	0.001	0.000	0.000	0.000	0.000
338	A	2016	VAL	0	0.034	0.006	64.472	0.001	0.001	0.000	0.000	0.000	0.000
339	A	2017	ALA	0	0.038	0.026	63.935	0.001	0.001	0.000	0.000	0.000	0.000
340	A	2018	GLN	0	-0.007	-0.005	60.317	0.000	0.000	0.000	0.000	0.000	0.000
341	A	2019	ILE	0	-0.022	-0.023	59.924	0.001	0.001	0.000	0.000	0.000	0.000
342	A	2020	ASN	0	0.083	0.026	59.129	0.002	0.002	0.000	0.000	0.000	0.000
343	A	2021	HIS	0	-0.018	0.013	55.984	0.001	0.001	0.000	0.000	0.000	0.000
344	A	2022	ALA	0	-0.007	-0.004	55.361	0.001	0.001	0.000	0.000	0.000	0.000
345	A	2023	ILE	0	-0.039	-0.015	54.431	0.001	0.001	0.000	0.000	0.000	0.000
346	A	2024	ASN	0	-0.060	-0.060	54.674	0.001	0.001	0.000	0.000	0.000	0.000
347	A	2025	LYS	1	0.865	0.960	51.005	-0.036	-0.036	0.000	0.000	0.000	0.000
348	A	2026	SER	0	-0.021	-0.004	48.814	0.001	0.001	0.000	0.000	0.000	0.000
349	A	2027	ASP	-1	-0.944	-0.975	44.553	0.049	0.049	0.000	0.000	0.000	0.000
350	A	2028	GLY	0	0.005	0.002	45.201	0.002	0.002	0.000	0.000	0.000	0.000
351	A	2029	GLU	-1	-0.778	-0.882	46.730	0.037	0.037	0.000	0.000	0.000	0.000
352	A	2030	SER	0	-0.061	-0.046	48.237	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	2031	THR	0	-0.017	-0.010	50.173	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2032	SER	0	0.037	0.016	51.221	0.000	0.000	0.000	0.000	0.000	0.000
355	A	2033	PHE	0	-0.005	-0.011	53.435	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	2034	GLY	0	-0.012	-0.003	53.788	0.001	0.001	0.000	0.000	0.000	0.000
357	A	2035	TYR	0	-0.050	-0.024	48.073	0.001	0.001	0.000	0.000	0.000	0.000
358	A	2036	VAL	0	-0.011	-0.007	53.762	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	2037	PRO	0	-0.024	-0.006	52.795	0.001	0.001	0.000	0.000	0.000	0.000
360	A	2038	LEU	0	-0.034	-0.021	49.242	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	2039	GLY	0	0.012	0.028	50.496	0.000	0.000	0.000	0.000	0.000	0.000
362	A	2040	VAL	0	0.025	0.013	51.557	0.000	0.000	0.000	0.000	0.000	0.000
363	A	2041	ASN	0	0.003	0.000	49.399	0.001	0.001	0.000	0.000	0.000	0.000
364	A	2042	ARG	1	0.897	0.953	49.255	-0.038	-0.038	0.000	0.000	0.000	0.000
365	A	2043	ARG	1	0.981	0.982	44.652	-0.048	-0.048	0.000	0.000	0.000	0.000
366	A	2044	LEU	0	0.041	0.024	51.430	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	2045	ILE	0	0.022	0.016	53.822	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	2046	ASP	-1	-0.835	-0.920	53.288	0.033	0.033	0.000	0.000	0.000	0.000
369	A	2047	ALA	0	-0.078	-0.033	54.242	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	2048	VAL	0	0.026	0.004	56.135	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	2049	VAL	0	0.032	0.020	59.348	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	2050	ALA	0	0.015	0.003	58.128	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	2051	ARG	1	0.882	0.940	58.688	-0.029	-0.029	0.000	0.000	0.000	0.000
374	A	2052	PHE	0	0.009	-0.001	61.952	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	2053	ALA	0	0.017	0.025	63.412	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	2054	GLU	-1	-0.826	-0.895	61.125	0.026	0.026	0.000	0.000	0.000	0.000
377	A	2055	PHE	0	-0.017	-0.001	64.505	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	2056	ALA	0	0.003	0.007	67.379	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	2057	ILE	0	-0.025	-0.013	65.670	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	2058	ASN	0	0.031	0.006	66.861	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2059	ARG	1	0.855	0.939	69.792	-0.020	-0.020	0.000	0.000	0.000	0.000
382	A	2060	ALA	0	-0.041	-0.006	72.196	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	2061	SER	0	-0.045	-0.023	71.485	0.000	0.000	0.000	0.000	0.000	0.000
384	A	2062	SER	0	-0.022	-0.003	73.537	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	2063	ARG	1	0.900	0.952	75.812	-0.017	-0.017	0.000	0.000	0.000	0.000
386	A	2064	SER	0	0.024	0.006	78.365	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2065	ASP	-1	-0.906	-0.960	80.221	0.016	0.016	0.000	0.000	0.000	0.000
388	A	2066	SER	0	-0.072	-0.018	76.327	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2067	ALA	0	0.000	0.009	75.851	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2068	ILE	0	-0.005	-0.011	69.676	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2069	PHE	0	0.011	0.007	72.100	0.000	0.000	0.000	0.000	0.000	0.000
392	A	2070	VAL	0	-0.045	-0.035	73.975	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	2071	ALA	0	0.076	0.033	75.772	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2072	GLY	0	0.010	0.014	77.869	0.000	0.000	0.000	0.000	0.000	0.000
395	A	2073	ALA	0	-0.035	-0.004	74.559	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2074	ASN	0	0.047	0.002	73.566	0.000	0.000	0.000	0.000	0.000	0.000
397	A	2075	ASP	-1	-0.794	-0.882	69.281	0.021	0.021	0.000	0.000	0.000	0.000
398	A	2076	ILE	0	0.081	0.042	70.135	0.001	0.001	0.000	0.000	0.000	0.000
399	A	2077	LYS	1	0.939	0.976	72.229	-0.018	-0.018	0.000	0.000	0.000	0.000
400	A	2078	THR	0	-0.068	-0.057	67.647	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2079	LEU	0	-0.020	-0.020	65.358	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2080	GLN	0	0.050	0.035	68.508	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2081	MET	0	-0.001	0.002	70.338	0.000	0.000	0.000	0.000	0.000	0.000
404	A	2082	LEU	0	-0.054	-0.018	62.998	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2083	VAL	0	-0.014	-0.028	65.916	0.001	0.001	0.000	0.000	0.000	0.000
406	A	2084	THR	0	-0.013	0.005	66.987	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2085	GLU	-1	-0.905	-0.955	67.518	0.020	0.020	0.000	0.000	0.000	0.000
408	A	2086	VAL	0	-0.086	-0.020	61.673	0.001	0.001	0.000	0.000	0.000	0.000
409	A	2087	SER	0	0.004	0.001	59.769	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	2088	PRO	0	0.062	0.017	62.173	0.000	0.000	0.000	0.000	0.000	0.000
411	A	2089	GLU	-1	-0.912	-0.962	54.836	0.030	0.030	0.000	0.000	0.000	0.000
412	A	2090	ALA	0	0.023	0.002	58.081	0.001	0.001	0.000	0.000	0.000	0.000
413	A	2091	ARG	1	0.958	0.973	59.104	-0.021	-0.021	0.000	0.000	0.000	0.000
414	A	2092	TYR	0	-0.014	0.009	56.919	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	2093	TYR	0	0.000	-0.007	52.842	0.001	0.001	0.000	0.000	0.000	0.000
416	A	2094	LEU	0	-0.001	0.010	58.034	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2095	VAL	0	0.023	0.008	60.699	0.000	0.000	0.000	0.000	0.000	0.000
418	A	2096	SER	0	-0.029	-0.041	58.293	0.000	0.000	0.000	0.000	0.000	0.000
419	A	2097	SER	0	-0.042	-0.001	57.598	0.000	0.000	0.000	0.000	0.000	0.000
420	A	2098	MET	0	0.009	0.003	59.131	0.000	0.000	0.000	0.000	0.000	0.000
421	A	2099	VAL	0	-0.001	-0.006	61.858	0.000	0.000	0.000	0.000	0.000	0.000
422	A	2100	ASN	0	-0.002	0.004	55.905	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	2101	GLU	-1	-0.864	-0.932	58.295	0.029	0.029	0.000	0.000	0.000	0.000
424	A	2102	LEU	0	-0.052	-0.002	61.217	0.000	0.000	0.000	0.000	0.000	0.000
425	A	2103	ARG	1	0.809	0.922	58.653	-0.027	-0.027	0.000	0.000	0.000	0.000
426	A	2104	TYR	0	0.000	0.002	60.390	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	2105	PRO	0	0.003	-0.013	64.689	0.000	0.000	0.000	0.000	0.000	0.000
428	A	2106	ASN	0	0.063	0.053	62.665	0.000	0.000	0.000	0.000	0.000	0.000
429	A	2107	ALA	0	0.052	0.012	66.113	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2108	TYR	0	-0.050	-0.040	60.275	0.000	0.000	0.000	0.000	0.000	0.000
431	A	2109	THR	0	0.003	0.004	64.786	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2110	ASN	0	-0.001	-0.019	66.199	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	2111	TYR	0	-0.050	-0.024	66.571	0.000	0.000	0.000	0.000	0.000	0.000
434	A	2112	PHE	0	0.037	-0.009	63.036	0.000	0.000	0.000	0.000	0.000	0.000
435	A	2113	SER	0	-0.037	0.000	67.537	0.000	0.000	0.000	0.000	0.000	0.000
436	A	2114	GLN	0	0.003	-0.008	70.000	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2115	ALA	0	-0.015	-0.014	68.924	0.000	0.000	0.000	0.000	0.000	0.000
438	A	2116	LEU	0	-0.001	0.001	66.989	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2117	LEU	0	-0.042	-0.019	70.034	0.000	0.000	0.000	0.000	0.000	0.000
440	A	2118	ASP	-1	-0.966	-0.982	73.606	0.017	0.017	0.000	0.000	0.000	0.000
441	A	2119	ILE	0	0.029	0.010	68.859	0.000	0.000	0.000	0.000	0.000	0.000
442	A	2120	PHE	0	-0.077	-0.026	72.145	0.000	0.000	0.000	0.000	0.000	0.000
443	A	2121	GLY	0	-0.022	-0.024	74.116	0.000	0.000	0.000	0.000	0.000	0.000
444	A	2122	HIS	0	-0.049	-0.011	75.636	0.000	0.000	0.000	0.000	0.000	0.000
445	A	2123	ASP	-1	-0.864	-0.931	77.163	0.016	0.016	0.000	0.000	0.000	0.000
446	A	2124	MET	0	-0.001	-0.014	77.941	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2125	SER	0	-0.062	-0.030	80.167	0.000	0.000	0.000	0.000	0.000	0.000
448	A	2126	ASP	-1	-0.806	-0.900	77.390	0.016	0.016	0.000	0.000	0.000	0.000
449	A	2127	PRO	0	-0.047	-0.030	77.842	0.000	0.000	0.000	0.000	0.000	0.000
450	A	2128	GLU	-1	-0.893	-0.949	71.319	0.019	0.019	0.000	0.000	0.000	0.000
451	A	2129	GLU	-1	-0.859	-0.946	73.111	0.019	0.019	0.000	0.000	0.000	0.000
452	A	2130	ASN	0	-0.049	-0.040	73.794	0.000	0.000	0.000	0.000	0.000	0.000
453	A	2131	LEU	0	-0.045	-0.014	69.367	0.000	0.000	0.000	0.000	0.000	0.000
454	A	2132	VAL	0	0.023	0.010	68.571	0.001	0.001	0.000	0.000	0.000	0.000
455	A	2133	ARG	1	0.865	0.956	69.473	-0.016	-0.016	0.000	0.000	0.000	0.000
456	A	2134	GLU	-1	-0.895	-0.959	69.095	0.018	0.018	0.000	0.000	0.000	0.000
457	A	2135	GLN	0	-0.046	-0.036	63.597	0.000	0.000	0.000	0.000	0.000	0.000
458	A	2136	ILE	0	0.006	0.007	65.737	0.001	0.001	0.000	0.000	0.000	0.000
459	A	2137	VAL	0	0.007	0.009	67.007	0.000	0.000	0.000	0.000	0.000	0.000
460	A	2138	ARG	1	0.889	0.962	64.146	-0.020	-0.020	0.000	0.000	0.000	0.000
461	A	2139	VAL	0	0.000	0.006	61.549	0.000	0.000	0.000	0.000	0.000	0.000
462	A	2140	LEU	0	-0.002	-0.007	63.280	0.000	0.000	0.000	0.000	0.000	0.000
463	A	2141	LEU	0	-0.006	-0.014	65.584	0.000	0.000	0.000	0.000	0.000	0.000
464	A	2142	GLU	-1	-0.875	-0.943	58.266	0.026	0.026	0.000	0.000	0.000	0.000
465	A	2143	ARG	1	0.813	0.895	58.380	-0.026	-0.026	0.000	0.000	0.000	0.000
466	A	2144	VAL	0	0.008	0.006	62.254	0.000	0.000	0.000	0.000	0.000	0.000
467	A	2145	LEU	0	-0.013	0.002	62.609	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	2146	GLY	0	0.001	-0.002	61.104	0.000	0.000	0.000	0.000	0.000	0.000
469	A	2147	TYR	0	-0.047	-0.035	61.805	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	2148	TRP	0	-0.014	-0.007	57.934	0.000	0.000	0.000	0.000	0.000	0.000
471	A	2149	PRO	0	0.000	-0.004	60.545	0.000	0.000	0.000	0.000	0.000	0.000
472	A	2150	GLN	0	0.044	0.043	61.480	0.001	0.001	0.000	0.000	0.000	0.000
473	A	2151	PRO	0	0.016	0.007	60.943	0.000	0.000	0.000	0.000	0.000	0.000
474	A	2152	TRP	0	0.018	-0.001	63.512	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2153	GLY	0	0.025	-0.013	65.974	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	2154	LEU	0	-0.008	0.007	63.461	0.000	0.000	0.000	0.000	0.000	0.000
477	A	2155	ILE	0	0.012	0.002	66.697	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	2156	ILE	0	-0.007	0.000	69.669	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	2157	THR	0	0.047	0.015	69.126	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2158	ILE	0	0.004	0.003	67.852	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2159	LEU	0	0.001	-0.005	72.086	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	2160	GLU	-1	-0.923	-0.942	74.869	0.015	0.015	0.000	0.000	0.000	0.000
483	A	2161	LEU	0	-0.058	-0.041	72.338	0.000	0.000	0.000	0.000	0.000	0.000
484	A	2162	LEU	0	-0.085	-0.042	74.542	0.000	0.000	0.000	0.000	0.000	0.000
485	A	2163	LYS	1	0.820	0.901	77.774	-0.014	-0.014	0.000	0.000	0.000	0.000
486	A	2164	ASN	0	-0.013	0.001	79.918	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	2165	ASP	-1	-0.880	-0.942	81.641	0.013	0.013	0.000	0.000	0.000	0.000
488	A	2166	LYS	1	0.884	0.939	81.077	-0.015	-0.015	0.000	0.000	0.000	0.000
489	A	2167	TYR	0	0.002	0.004	77.203	0.000	0.000	0.000	0.000	0.000	0.000
490	A	2168	LEU	0	0.029	0.021	79.275	0.000	0.000	0.000	0.000	0.000	0.000
491	A	2169	PHE	0	0.032	0.017	72.776	0.000	0.000	0.000	0.000	0.000	0.000
492	A	2170	PHE	0	0.011	-0.009	77.185	0.000	0.000	0.000	0.000	0.000	0.000
493	A	2171	GLU	-1	-1.023	-1.012	79.370	0.013	0.013	0.000	0.000	0.000	0.000
494	A	2172	LEU	0	0.067	0.048	73.932	0.000	0.000	0.000	0.000	0.000	0.000
495	A	2173	PRO	0	0.003	-0.012	75.668	0.000	0.000	0.000	0.000	0.000	0.000
496	A	2174	PHE	0	0.013	0.008	67.880	0.000	0.000	0.000	0.000	0.000	0.000
497	A	2175	ILE	0	-0.022	-0.010	72.907	0.000	0.000	0.000	0.000	0.000	0.000
498	A	2176	LYS	1	0.905	0.952	74.795	-0.013	-0.013	0.000	0.000	0.000	0.000
499	A	2177	ALA	0	-0.027	0.010	72.419	0.000	0.000	0.000	0.000	0.000	0.000
500	A	2178	THR	0	-0.016	-0.016	68.814	0.000	0.000	0.000	0.000	0.000	0.000
501	A	2179	PRO	0	0.021	0.014	72.109	0.000	0.000	0.000	0.000	0.000	0.000
502	A	2180	GLU	-1	-0.869	-0.951	69.652	0.015	0.015	0.000	0.000	0.000	0.000
503	A	2181	VAL	0	-0.012	-0.007	67.960	0.000	0.000	0.000	0.000	0.000	0.000
504	A	2182	ALA	0	0.068	0.043	70.511	0.000	0.000	0.000	0.000	0.000	0.000
505	A	2183	GLU	-1	-0.935	-0.890	72.027	0.015	0.015	0.000	0.000	0.000	0.000
506	A	2184	ARG	1	0.896	0.957	66.156	-0.018	-0.018	0.000	0.000	0.000	0.000
507	A	2185	PHE	0	0.013	-0.010	69.630	0.000	0.000	0.000	0.000	0.000	0.000
508	A	2186	THR	0	-0.073	-0.111	73.165	0.000	0.000	0.000	0.000	0.000	0.000
509	A	2187	ALA	0	-0.031	-0.013	73.478	0.000	0.000	0.000	0.000	0.000	0.000
510	A	2188	LEU	0	-0.014	0.003	70.807	0.000	0.000	0.000	0.000	0.000	0.000
511	A	2189	ALA	0	0.018	-0.002	74.260	0.000	0.000	0.000	0.000	0.000	0.000
512	A	2190	ARG	1	0.885	0.942	77.565	-0.013	-0.013	0.000	0.000	0.000	0.000
513	A	2191	SER	0	-0.044	-0.013	75.400	0.000	0.000	0.000	0.000	0.000	0.000
514	A	2192	ALA	0	-0.046	-0.009	77.171	0.000	0.000	0.000	0.000	0.000	0.000
515	A	2193	ALA	-1	-0.893	-0.923	78.197	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1673:ACE )