FMO DATABASE

FMODB ID: R5168

Calculation Name: 5DZZ-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DZZ

Chain ID: A

ChEMBL ID:

UniProt ID: P15924

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	490
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8031920.637795
FMO2-HF: Nuclear repulsion	7843223.831121
FMO2-HF: Total energy	-188696.806673
FMO2-MP2: Total energy	-189251.231001

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:1959:ACE )

Summations of interaction energy for fragment #1(A:1959: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.
0.729	1.491	-0.006	-0.326	-0.429	0

Interaction energy analysis for fragmet #1(A:1959:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	1961	VAL	0	0.010	0.035	3.827	0.915	1.677	-0.006	-0.326	-0.429
4	A	1962	ASP	-1	-0.794	-0.882	6.814	-0.379	-0.379	0.000	0.000	0.000
5	A	1963	THR	0	0.024	0.000	9.656	0.076	0.076	0.000	0.000	0.000
6	A	1964	SER	0	-0.071	-0.067	11.872	0.090	0.090	0.000	0.000	0.000
7	A	1965	LYS	1	0.906	0.952	13.696	0.278	0.278	0.000	0.000	0.000
8	A	1966	LEU	0	-0.042	0.009	10.953	0.019	0.019	0.000	0.000	0.000
9	A	1967	VAL	0	-0.064	-0.039	15.123	0.013	0.013	0.000	0.000	0.000
10	A	1968	PHE	0	0.013	-0.001	17.328	0.006	0.006	0.000	0.000	0.000
11	A	1969	ASP	-1	-0.830	-0.892	21.586	-0.118	-0.118	0.000	0.000	0.000
12	A	1970	GLY	0	0.032	0.027	25.242	0.002	0.002	0.000	0.000	0.000
13	A	1971	LEU	0	-0.054	-0.032	27.700	0.008	0.008	0.000	0.000	0.000
14	A	1972	ARG	1	0.823	0.913	30.960	0.075	0.075	0.000	0.000	0.000
15	A	1973	LYS	1	0.878	0.945	28.028	0.122	0.122	0.000	0.000	0.000
16	A	1974	LYS	1	0.881	0.917	23.266	0.137	0.137	0.000	0.000	0.000
17	A	1975	VAL	0	-0.010	-0.001	22.496	0.000	0.000	0.000	0.000	0.000
18	A	1976	THR	0	0.029	0.014	18.307	-0.022	-0.022	0.000	0.000	0.000
19	A	1977	ALA	0	0.085	0.026	15.340	0.014	0.014	0.000	0.000	0.000
20	A	1978	MET	0	-0.003	-0.006	13.561	0.012	0.012	0.000	0.000	0.000
21	A	1979	GLN	0	0.045	0.027	18.298	0.014	0.014	0.000	0.000	0.000
22	A	1980	LEU	0	0.048	0.035	19.596	0.017	0.017	0.000	0.000	0.000
23	A	1981	TYR	0	-0.034	-0.005	18.417	0.008	0.008	0.000	0.000	0.000
24	A	1982	GLU	-1	-0.908	-0.950	20.540	-0.136	-0.136	0.000	0.000	0.000
25	A	1983	CYS	0	-0.058	-0.031	23.297	0.020	0.020	0.000	0.000	0.000
26	A	1984	GLN	0	-0.069	-0.031	23.912	0.016	0.016	0.000	0.000	0.000
27	A	1985	LEU	0	-0.012	-0.001	23.546	0.010	0.010	0.000	0.000	0.000
28	A	1986	ILE	0	-0.018	0.000	17.234	-0.003	-0.003	0.000	0.000	0.000
29	A	1987	ASP	-1	-0.785	-0.872	18.540	-0.215	-0.215	0.000	0.000	0.000
30	A	1988	LYS	1	0.910	0.927	13.364	0.381	0.381	0.000	0.000	0.000
31	A	1989	THR	0	-0.025	-0.024	14.758	-0.057	-0.057	0.000	0.000	0.000
32	A	1990	THR	0	-0.043	-0.051	13.908	-0.046	-0.046	0.000	0.000	0.000
33	A	1991	LEU	0	0.018	0.015	13.660	-0.047	-0.047	0.000	0.000	0.000
34	A	1992	ASP	-1	-0.826	-0.914	10.111	-0.658	-0.658	0.000	0.000	0.000
35	A	1993	LYS	1	0.850	0.918	9.161	0.000	0.000	0.000	0.000	0.000
36	A	1994	LEU	0	0.050	0.048	9.975	-0.029	-0.029	0.000	0.000	0.000
37	A	1995	LEU	0	-0.011	0.001	8.045	-0.072	-0.072	0.000	0.000	0.000
38	A	1996	LYS	1	0.889	0.940	5.097	0.092	0.092	0.000	0.000	0.000
39	A	1997	GLY	0	0.066	0.032	5.315	0.042	0.042	0.000	0.000	0.000
40	A	1998	LYS	1	0.837	0.925	8.045	0.375	0.375	0.000	0.000	0.000
41	A	1999	LYS	1	0.959	0.977	10.317	0.274	0.274	0.000	0.000	0.000
42	A	2000	SER	0	0.040	0.031	12.100	-0.090	-0.090	0.000	0.000	0.000
43	A	2001	VAL	0	0.044	0.011	14.219	-0.010	-0.010	0.000	0.000	0.000
44	A	2002	GLU	-1	-0.863	-0.948	16.297	-0.161	-0.161	0.000	0.000	0.000
45	A	2003	GLU	-1	-0.917	-0.968	16.061	-0.134	-0.134	0.000	0.000	0.000
46	A	2004	VAL	0	0.014	0.012	16.158	0.005	0.005	0.000	0.000	0.000
47	A	2005	ALA	0	0.020	0.001	19.117	0.014	0.014	0.000	0.000	0.000
48	A	2006	SER	0	-0.047	-0.009	21.802	0.018	0.018	0.000	0.000	0.000
49	A	2007	GLU	-1	-0.971	-0.976	20.917	-0.129	-0.129	0.000	0.000	0.000
50	A	2008	ILE	0	-0.039	-0.013	21.725	0.004	0.004	0.000	0.000	0.000
51	A	2009	GLN	0	0.032	-0.006	24.968	0.005	0.005	0.000	0.000	0.000
52	A	2010	PRO	0	-0.013	-0.001	27.670	0.002	0.002	0.000	0.000	0.000
53	A	2011	PHE	0	0.011	-0.010	26.882	0.004	0.004	0.000	0.000	0.000
54	A	2012	LEU	0	0.004	0.014	23.291	-0.003	-0.003	0.000	0.000	0.000
55	A	2013	ARG	1	0.883	0.934	27.697	0.093	0.093	0.000	0.000	0.000
56	A	2014	GLY	0	0.022	0.031	30.768	0.007	0.007	0.000	0.000	0.000
57	A	2015	ALA	0	-0.053	-0.042	33.080	0.001	0.001	0.000	0.000	0.000
58	A	2016	GLY	0	-0.001	0.010	34.588	0.002	0.002	0.000	0.000	0.000
59	A	2017	SER	0	-0.049	-0.017	37.315	0.002	0.002	0.000	0.000	0.000
60	A	2018	ILE	0	0.005	-0.015	40.751	0.001	0.001	0.000	0.000	0.000
61	A	2019	ALA	0	0.015	0.030	41.865	0.000	0.000	0.000	0.000	0.000
62	A	2020	GLY	0	0.000	-0.013	43.818	0.001	0.001	0.000	0.000	0.000
63	A	2021	ALA	0	-0.016	0.009	47.491	0.000	0.000	0.000	0.000	0.000
64	A	2022	SER	0	0.021	-0.007	49.210	0.000	0.000	0.000	0.000	0.000
65	A	2023	ALA	0	-0.040	-0.006	51.286	0.000	0.000	0.000	0.000	0.000
66	A	2024	SER	0	-0.004	0.006	54.124	0.001	0.001	0.000	0.000	0.000
67	A	2025	PRO	0	0.003	-0.015	50.873	-0.001	-0.001	0.000	0.000	0.000
68	A	2026	LYS	1	0.956	0.998	49.078	0.019	0.019	0.000	0.000	0.000
69	A	2027	GLU	-1	-0.947	-0.968	49.830	-0.020	-0.020	0.000	0.000	0.000
70	A	2028	LYS	1	0.837	0.905	44.090	0.032	0.032	0.000	0.000	0.000
71	A	2029	TYR	0	-0.008	-0.024	50.576	0.001	0.001	0.000	0.000	0.000
72	A	2030	SER	0	0.069	0.037	48.790	-0.001	-0.001	0.000	0.000	0.000
73	A	2031	LEU	0	0.025	0.001	47.538	0.001	0.001	0.000	0.000	0.000
74	A	2032	VAL	0	0.049	0.043	50.925	0.001	0.001	0.000	0.000	0.000
75	A	2033	GLU	-1	-0.878	-0.951	51.967	-0.025	-0.025	0.000	0.000	0.000
76	A	2034	ALA	0	0.018	-0.005	53.767	0.001	0.001	0.000	0.000	0.000
77	A	2035	LYS	1	0.900	0.994	55.380	0.028	0.028	0.000	0.000	0.000
78	A	2036	ARG	1	0.922	0.957	54.369	0.026	0.026	0.000	0.000	0.000
79	A	2037	LYS	1	0.863	0.948	56.750	0.022	0.022	0.000	0.000	0.000
80	A	2038	LYS	1	0.924	0.963	60.203	0.020	0.020	0.000	0.000	0.000
81	A	2039	LEU	0	-0.018	-0.007	56.277	0.000	0.000	0.000	0.000	0.000
82	A	2040	ILE	0	-0.031	-0.016	52.760	0.000	0.000	0.000	0.000	0.000
83	A	2041	SER	0	0.018	0.048	57.020	0.000	0.000	0.000	0.000	0.000
84	A	2042	PRO	0	0.040	0.001	56.904	-0.001	-0.001	0.000	0.000	0.000
85	A	2043	GLU	-1	-0.843	-0.925	56.514	-0.026	-0.026	0.000	0.000	0.000
86	A	2044	SER	0	0.003	-0.034	54.060	-0.001	-0.001	0.000	0.000	0.000
87	A	2045	THR	0	-0.035	-0.037	52.509	-0.001	-0.001	0.000	0.000	0.000
88	A	2046	VAL	0	0.024	0.027	51.428	-0.002	-0.002	0.000	0.000	0.000
89	A	2047	MET	0	-0.005	0.008	50.378	-0.002	-0.002	0.000	0.000	0.000
90	A	2048	LEU	0	-0.015	-0.015	48.027	-0.002	-0.002	0.000	0.000	0.000
91	A	2049	LEU	0	0.007	0.006	46.567	-0.002	-0.002	0.000	0.000	0.000
92	A	2050	GLU	-1	-0.848	-0.938	45.922	-0.041	-0.041	0.000	0.000	0.000
93	A	2051	ALA	0	0.011	-0.002	44.173	-0.003	-0.003	0.000	0.000	0.000
94	A	2052	GLN	0	-0.061	-0.019	41.985	-0.003	-0.003	0.000	0.000	0.000
95	A	2053	ALA	0	0.015	0.017	40.779	-0.003	-0.003	0.000	0.000	0.000
96	A	2054	ALA	0	0.007	0.018	40.697	-0.003	-0.003	0.000	0.000	0.000
97	A	2055	THR	0	-0.043	-0.066	37.845	-0.004	-0.004	0.000	0.000	0.000
98	A	2056	GLY	0	-0.020	-0.020	36.000	-0.004	-0.004	0.000	0.000	0.000
99	A	2057	GLY	0	-0.059	-0.023	36.922	-0.002	-0.002	0.000	0.000	0.000
100	A	2058	ILE	0	0.008	0.013	39.803	0.001	0.001	0.000	0.000	0.000
101	A	2059	ILE	0	-0.005	-0.005	39.361	-0.001	-0.001	0.000	0.000	0.000
102	A	2060	ASP	-1	-0.820	-0.914	41.936	-0.033	-0.033	0.000	0.000	0.000
103	A	2061	PRO	0	0.004	-0.011	42.701	-0.001	-0.001	0.000	0.000	0.000
104	A	2062	HIS	0	-0.036	-0.028	44.113	0.000	0.000	0.000	0.000	0.000
105	A	2063	ARG	1	0.847	0.911	40.554	0.038	0.038	0.000	0.000	0.000
106	A	2064	ASN	0	-0.046	-0.006	36.668	-0.002	-0.002	0.000	0.000	0.000
107	A	2065	GLU	-1	-0.766	-0.860	37.577	-0.046	-0.046	0.000	0.000	0.000
108	A	2066	LYS	1	0.930	0.957	34.247	0.067	0.067	0.000	0.000	0.000
109	A	2067	LEU	0	-0.028	-0.001	37.752	-0.002	-0.002	0.000	0.000	0.000
110	A	2068	THR	0	0.028	0.006	38.628	0.000	0.000	0.000	0.000	0.000
111	A	2069	VAL	0	0.065	0.026	41.005	0.002	0.002	0.000	0.000	0.000
112	A	2070	ASP	-1	-0.868	-0.930	43.552	-0.042	-0.042	0.000	0.000	0.000
113	A	2071	SER	0	-0.049	-0.033	41.821	0.002	0.002	0.000	0.000	0.000
114	A	2072	ALA	0	-0.026	-0.011	44.276	0.002	0.002	0.000	0.000	0.000
115	A	2073	ILE	0	-0.019	-0.014	46.094	0.002	0.002	0.000	0.000	0.000
116	A	2074	ALA	0	-0.021	-0.003	46.845	0.002	0.002	0.000	0.000	0.000
117	A	2075	ARG	1	0.800	0.899	41.207	0.041	0.041	0.000	0.000	0.000
118	A	2076	ASP	-1	-0.913	-0.937	48.766	-0.027	-0.027	0.000	0.000	0.000
119	A	2077	LEU	0	-0.056	-0.050	46.336	0.001	0.001	0.000	0.000	0.000
120	A	2078	ILE	0	-0.051	-0.023	47.201	-0.001	-0.001	0.000	0.000	0.000
121	A	2079	ASP	-1	-0.859	-0.932	51.107	-0.027	-0.027	0.000	0.000	0.000
122	A	2080	PHE	0	-0.030	-0.036	53.980	-0.001	-0.001	0.000	0.000	0.000
123	A	2081	ASP	-1	-0.864	-0.933	56.161	-0.026	-0.026	0.000	0.000	0.000
124	A	2082	ASP	-1	-0.927	-0.963	53.185	-0.030	-0.030	0.000	0.000	0.000
125	A	2083	ARG	1	0.940	0.980	51.326	0.029	0.029	0.000	0.000	0.000
126	A	2084	GLN	0	0.014	-0.007	50.626	-0.001	-0.001	0.000	0.000	0.000
127	A	2085	GLN	0	0.010	0.004	50.783	-0.003	-0.003	0.000	0.000	0.000
128	A	2086	ILE	0	0.039	0.014	46.225	-0.002	-0.002	0.000	0.000	0.000
129	A	2087	TYR	0	-0.020	-0.012	46.011	-0.002	-0.002	0.000	0.000	0.000
130	A	2088	ALA	0	-0.028	-0.012	45.466	-0.003	-0.003	0.000	0.000	0.000
131	A	2089	ALA	0	0.020	0.009	45.199	-0.002	-0.002	0.000	0.000	0.000
132	A	2090	GLU	-1	-0.803	-0.915	40.881	-0.056	-0.056	0.000	0.000	0.000
133	A	2091	LYS	1	0.896	0.948	40.500	0.046	0.046	0.000	0.000	0.000
134	A	2092	ALA	0	-0.020	0.002	40.548	-0.002	-0.002	0.000	0.000	0.000
135	A	2093	ILE	0	-0.054	-0.019	34.835	-0.004	-0.004	0.000	0.000	0.000
136	A	2094	THR	0	-0.058	-0.025	35.746	-0.005	-0.005	0.000	0.000	0.000
137	A	2095	GLY	0	0.002	0.010	36.929	-0.004	-0.004	0.000	0.000	0.000
138	A	2096	PHE	0	-0.044	-0.042	38.957	0.003	0.003	0.000	0.000	0.000
139	A	2097	ASP	-1	-0.875	-0.933	41.080	-0.062	-0.062	0.000	0.000	0.000
140	A	2098	ASP	-1	-0.831	-0.940	42.882	-0.047	-0.047	0.000	0.000	0.000
141	A	2099	PRO	0	-0.037	-0.013	44.737	-0.001	-0.001	0.000	0.000	0.000
142	A	2100	PHE	0	-0.043	-0.006	47.104	0.001	0.001	0.000	0.000	0.000
143	A	2101	SER	0	-0.042	-0.026	41.718	-0.001	-0.001	0.000	0.000	0.000
144	A	2102	GLY	0	0.031	0.021	42.373	-0.001	-0.001	0.000	0.000	0.000
145	A	2103	LYS	1	0.871	0.939	37.831	0.064	0.064	0.000	0.000	0.000
146	A	2104	THR	0	0.040	0.007	36.620	0.002	0.002	0.000	0.000	0.000
147	A	2105	VAL	0	-0.041	0.001	37.500	-0.004	-0.004	0.000	0.000	0.000
148	A	2106	SER	0	0.063	0.030	37.553	0.002	0.002	0.000	0.000	0.000
149	A	2107	VAL	0	0.069	0.023	39.385	0.003	0.003	0.000	0.000	0.000
150	A	2108	SER	0	0.025	0.011	40.910	0.004	0.004	0.000	0.000	0.000
151	A	2109	GLU	-1	-0.887	-0.950	39.746	-0.064	-0.064	0.000	0.000	0.000
152	A	2110	ALA	0	0.016	0.019	43.376	0.003	0.003	0.000	0.000	0.000
153	A	2111	ILE	0	-0.020	0.002	45.245	0.003	0.003	0.000	0.000	0.000
154	A	2112	LYS	1	0.841	0.935	45.908	0.048	0.048	0.000	0.000	0.000
155	A	2113	LYS	1	0.870	0.940	43.757	0.055	0.055	0.000	0.000	0.000
156	A	2114	ASN	0	-0.040	-0.013	48.445	0.001	0.001	0.000	0.000	0.000
157	A	2115	LEU	0	-0.035	-0.019	45.200	0.001	0.001	0.000	0.000	0.000
158	A	2116	ILE	0	-0.028	-0.008	46.541	0.000	0.000	0.000	0.000	0.000
159	A	2117	ASP	-1	-0.824	-0.893	49.561	-0.037	-0.037	0.000	0.000	0.000
160	A	2118	ARG	1	0.993	0.966	50.574	0.037	0.037	0.000	0.000	0.000
161	A	2119	GLU	-1	-0.945	-0.969	50.582	-0.033	-0.033	0.000	0.000	0.000
162	A	2120	THR	0	0.027	-0.004	48.292	-0.001	-0.001	0.000	0.000	0.000
163	A	2121	GLY	0	0.006	-0.003	46.678	-0.002	-0.002	0.000	0.000	0.000
164	A	2122	MET	0	-0.027	-0.016	45.916	-0.003	-0.003	0.000	0.000	0.000
165	A	2123	ARG	1	0.901	0.963	46.799	0.035	0.035	0.000	0.000	0.000
166	A	2124	LEU	0	-0.015	-0.004	43.254	-0.002	-0.002	0.000	0.000	0.000
167	A	2125	LEU	0	0.008	0.005	41.200	-0.003	-0.003	0.000	0.000	0.000
168	A	2126	GLU	-1	-0.770	-0.873	41.953	-0.042	-0.042	0.000	0.000	0.000
169	A	2127	ALA	0	-0.016	-0.018	42.847	-0.001	-0.001	0.000	0.000	0.000
170	A	2128	GLN	0	-0.025	-0.001	38.062	-0.003	-0.003	0.000	0.000	0.000
171	A	2129	ILE	0	0.045	0.024	37.907	-0.003	-0.003	0.000	0.000	0.000
172	A	2130	ALA	0	-0.055	-0.019	38.651	-0.001	-0.001	0.000	0.000	0.000
173	A	2131	SER	0	-0.085	-0.069	36.928	0.002	0.002	0.000	0.000	0.000
174	A	2132	GLY	0	0.020	0.014	34.095	-0.004	-0.004	0.000	0.000	0.000
175	A	2133	GLY	0	-0.059	-0.028	34.709	-0.001	-0.001	0.000	0.000	0.000
176	A	2134	VAL	0	-0.007	-0.012	34.976	0.004	0.004	0.000	0.000	0.000
177	A	2135	VAL	0	0.017	0.020	33.858	-0.007	-0.007	0.000	0.000	0.000
178	A	2136	ASP	-1	-0.842	-0.928	30.688	-0.104	-0.104	0.000	0.000	0.000
179	A	2137	PRO	0	0.011	-0.004	31.864	-0.006	-0.006	0.000	0.000	0.000
180	A	2138	VAL	0	0.025	0.035	30.054	-0.003	-0.003	0.000	0.000	0.000
181	A	2139	ASN	0	-0.021	-0.031	26.911	-0.014	-0.014	0.000	0.000	0.000
182	A	2140	SER	0	-0.028	-0.005	27.962	-0.003	-0.003	0.000	0.000	0.000
183	A	2141	VAL	0	0.024	0.004	26.169	-0.004	-0.004	0.000	0.000	0.000
184	A	2142	PHE	0	-0.032	0.005	29.607	0.007	0.007	0.000	0.000	0.000
185	A	2143	LEU	0	0.031	0.002	29.245	-0.008	-0.008	0.000	0.000	0.000
186	A	2144	PRO	0	0.029	0.027	29.689	0.009	0.009	0.000	0.000	0.000
187	A	2145	LYS	1	0.981	0.975	32.695	0.059	0.059	0.000	0.000	0.000
188	A	2146	ASP	-1	-0.879	-0.929	32.578	-0.085	-0.085	0.000	0.000	0.000
189	A	2147	VAL	0	0.018	0.000	29.104	0.002	0.002	0.000	0.000	0.000
190	A	2148	ALA	0	0.005	0.002	32.434	-0.001	-0.001	0.000	0.000	0.000
191	A	2149	LEU	0	-0.041	-0.021	34.598	0.003	0.003	0.000	0.000	0.000
192	A	2150	ALA	0	-0.064	-0.015	33.279	0.003	0.003	0.000	0.000	0.000
193	A	2151	ARG	1	0.876	0.941	27.370	0.125	0.125	0.000	0.000	0.000
194	A	2152	GLY	0	-0.010	0.002	34.500	0.001	0.001	0.000	0.000	0.000
195	A	2153	LEU	0	0.003	0.014	33.254	0.002	0.002	0.000	0.000	0.000
196	A	2154	ILE	0	-0.040	-0.040	36.918	0.003	0.003	0.000	0.000	0.000
197	A	2155	ASP	-1	-0.792	-0.904	40.031	-0.050	-0.050	0.000	0.000	0.000
198	A	2156	ARG	1	0.959	0.964	39.857	0.057	0.057	0.000	0.000	0.000
199	A	2157	ASP	-1	-0.894	-0.941	44.180	-0.042	-0.042	0.000	0.000	0.000
200	A	2158	LEU	0	-0.033	-0.021	44.946	0.002	0.002	0.000	0.000	0.000
201	A	2159	TYR	0	0.061	0.036	41.395	0.000	0.000	0.000	0.000	0.000
202	A	2160	ARG	1	0.956	0.985	44.734	0.039	0.039	0.000	0.000	0.000
203	A	2161	SER	0	0.014	0.010	47.610	0.001	0.001	0.000	0.000	0.000
204	A	2162	LEU	0	0.007	0.012	43.968	0.001	0.001	0.000	0.000	0.000
205	A	2163	ASN	0	-0.121	-0.076	44.238	0.000	0.000	0.000	0.000	0.000
206	A	2164	ASP	-1	-0.853	-0.923	48.126	-0.031	-0.031	0.000	0.000	0.000
207	A	2165	PRO	0	-0.088	-0.057	51.901	0.000	0.000	0.000	0.000	0.000
208	A	2166	ARG	1	0.855	0.925	53.912	0.030	0.030	0.000	0.000	0.000
209	A	2167	ASP	-1	-0.920	-0.940	52.960	-0.034	-0.034	0.000	0.000	0.000
210	A	2168	SER	0	-0.021	-0.028	50.899	0.000	0.000	0.000	0.000	0.000
211	A	2169	GLN	0	0.018	0.034	49.211	0.000	0.000	0.000	0.000	0.000
212	A	2170	LYS	1	0.860	0.934	49.588	0.030	0.030	0.000	0.000	0.000
213	A	2171	ASN	0	-0.041	-0.044	49.062	0.002	0.002	0.000	0.000	0.000
214	A	2172	PHE	0	0.026	0.011	46.567	0.000	0.000	0.000	0.000	0.000
215	A	2173	VAL	0	-0.005	0.001	52.241	0.001	0.001	0.000	0.000	0.000
216	A	2174	ASP	-1	-0.830	-0.904	54.387	-0.026	-0.026	0.000	0.000	0.000
217	A	2175	PRO	0	0.014	0.009	53.744	0.000	0.000	0.000	0.000	0.000
218	A	2176	VAL	0	0.028	0.024	56.515	0.001	0.001	0.000	0.000	0.000
219	A	2177	THR	0	-0.058	-0.036	59.829	0.001	0.001	0.000	0.000	0.000
220	A	2178	LYS	1	1.015	0.991	59.952	0.021	0.021	0.000	0.000	0.000
221	A	2179	LYS	1	0.952	0.988	58.611	0.024	0.024	0.000	0.000	0.000
222	A	2180	LYS	1	0.974	0.990	55.437	0.029	0.029	0.000	0.000	0.000
223	A	2181	VAL	0	-0.054	-0.041	52.405	0.001	0.001	0.000	0.000	0.000
224	A	2182	SER	0	0.044	0.009	48.694	-0.001	-0.001	0.000	0.000	0.000
225	A	2183	TYR	0	0.056	0.021	42.666	0.000	0.000	0.000	0.000	0.000
226	A	2184	VAL	0	0.007	-0.006	43.652	0.000	0.000	0.000	0.000	0.000
227	A	2185	GLN	0	0.034	0.015	45.968	0.001	0.001	0.000	0.000	0.000
228	A	2186	LEU	0	-0.023	-0.002	48.510	0.001	0.001	0.000	0.000	0.000
229	A	2187	LYS	1	0.940	0.969	39.719	0.051	0.051	0.000	0.000	0.000
230	A	2188	GLU	-1	-0.942	-0.958	45.666	-0.034	-0.034	0.000	0.000	0.000
231	A	2189	ARG	1	0.842	0.919	47.382	0.029	0.029	0.000	0.000	0.000
232	A	2190	CYS	0	-0.076	-0.025	45.574	0.001	0.001	0.000	0.000	0.000
233	A	2191	ARG	1	0.956	0.980	46.487	0.024	0.024	0.000	0.000	0.000
234	A	2192	ILE	0	0.040	0.019	39.731	-0.001	-0.001	0.000	0.000	0.000
235	A	2193	GLU	-1	-0.861	-0.889	42.366	-0.030	-0.030	0.000	0.000	0.000
236	A	2194	PRO	0	0.001	-0.013	40.837	-0.002	-0.002	0.000	0.000	0.000
237	A	2195	HIS	0	0.003	0.005	39.307	-0.002	-0.002	0.000	0.000	0.000
238	A	2196	THR	0	-0.013	-0.015	38.041	-0.002	-0.002	0.000	0.000	0.000
239	A	2197	GLY	0	0.022	0.026	37.245	-0.003	-0.003	0.000	0.000	0.000
240	A	2198	LEU	0	-0.043	-0.013	38.333	-0.002	-0.002	0.000	0.000	0.000
241	A	2199	LEU	0	0.010	0.003	40.575	0.002	0.002	0.000	0.000	0.000
242	A	2200	LEU	0	-0.002	-0.009	42.728	0.000	0.000	0.000	0.000	0.000
243	A	2201	LEU	0	0.051	0.005	46.373	0.001	0.001	0.000	0.000	0.000
244	A	2202	SER	0	-0.029	-0.013	49.289	0.001	0.001	0.000	0.000	0.000
245	A	2203	VAL	0	-0.044	-0.013	52.012	0.000	0.000	0.000	0.000	0.000
246	A	2204	GLN	0	0.025	-0.006	55.258	0.001	0.001	0.000	0.000	0.000
247	A	2205	LYS	1	0.981	0.984	58.719	0.018	0.018	0.000	0.000	0.000
248	A	2206	ARG	1	0.953	0.978	60.493	0.019	0.019	0.000	0.000	0.000
249	A	2207	SER	0	-0.035	-0.030	63.378	0.000	0.000	0.000	0.000	0.000
250	A	2208	MET	0	0.054	0.064	63.674	0.000	0.000	0.000	0.000	0.000
251	A	2209	SER	0	-0.036	-0.028	67.242	0.000	0.000	0.000	0.000	0.000
252	A	2210	PHE	0	0.048	0.038	69.617	0.000	0.000	0.000	0.000	0.000
253	A	2211	GLN	0	0.023	0.018	73.621	0.000	0.000	0.000	0.000	0.000
254	A	2212	GLY	0	0.043	0.032	76.829	0.000	0.000	0.000	0.000	0.000
255	A	2213	ILE	0	-0.022	-0.013	79.807	0.000	0.000	0.000	0.000	0.000
256	A	2214	ARG	1	0.740	0.846	82.876	0.008	0.008	0.000	0.000	0.000
257	A	2215	GLN	0	-0.031	-0.016	79.201	0.000	0.000	0.000	0.000	0.000
258	A	2216	PRO	0	-0.010	-0.001	74.421	0.000	0.000	0.000	0.000	0.000
259	A	2217	VAL	0	0.046	0.032	75.268	0.000	0.000	0.000	0.000	0.000
260	A	2218	THR	0	-0.015	-0.014	70.823	0.000	0.000	0.000	0.000	0.000
261	A	2219	VAL	0	0.070	0.019	66.837	0.000	0.000	0.000	0.000	0.000
262	A	2220	THR	0	-0.051	-0.049	67.784	0.000	0.000	0.000	0.000	0.000
263	A	2221	GLU	-1	-0.725	-0.843	70.321	-0.012	-0.012	0.000	0.000	0.000
264	A	2222	LEU	0	0.016	0.004	72.315	0.000	0.000	0.000	0.000	0.000
265	A	2223	VAL	0	-0.084	-0.028	69.126	0.000	0.000	0.000	0.000	0.000
266	A	2224	ASP	-1	-0.927	-0.953	72.497	-0.014	-0.014	0.000	0.000	0.000
267	A	2225	SER	0	-0.093	-0.044	74.788	0.000	0.000	0.000	0.000	0.000
268	A	2226	GLY	0	0.007	0.006	75.426	0.000	0.000	0.000	0.000	0.000
269	A	2227	ILE	0	-0.037	-0.018	75.499	0.000	0.000	0.000	0.000	0.000
270	A	2228	LEU	0	0.006	0.003	70.073	0.000	0.000	0.000	0.000	0.000
271	A	2229	ARG	1	0.935	0.966	69.406	0.012	0.012	0.000	0.000	0.000
272	A	2230	PRO	0	0.083	0.031	66.638	0.000	0.000	0.000	0.000	0.000
273	A	2231	SER	0	-0.042	-0.025	64.128	0.000	0.000	0.000	0.000	0.000
274	A	2232	THR	0	0.027	0.005	63.806	0.000	0.000	0.000	0.000	0.000
275	A	2233	VAL	0	0.039	0.035	64.873	0.000	0.000	0.000	0.000	0.000
276	A	2234	ASN	0	0.007	-0.014	60.275	0.000	0.000	0.000	0.000	0.000
277	A	2235	GLU	-1	-0.891	-0.938	60.018	-0.015	-0.015	0.000	0.000	0.000
278	A	2236	LEU	0	0.002	0.001	60.925	0.000	0.000	0.000	0.000	0.000
279	A	2237	GLU	-1	-0.970	-0.997	60.453	-0.017	-0.017	0.000	0.000	0.000
280	A	2238	SER	0	-0.142	-0.062	56.348	0.000	0.000	0.000	0.000	0.000
281	A	2239	GLY	0	-0.008	-0.005	56.735	0.000	0.000	0.000	0.000	0.000
282	A	2240	GLN	0	-0.083	-0.017	58.153	0.000	0.000	0.000	0.000	0.000
283	A	2241	ILE	0	0.000	0.005	59.209	0.001	0.001	0.000	0.000	0.000
284	A	2242	SER	0	0.024	0.004	62.778	0.000	0.000	0.000	0.000	0.000
285	A	2243	TYR	0	-0.026	-0.047	65.068	0.000	0.000	0.000	0.000	0.000
286	A	2244	ASP	-1	-0.866	-0.956	67.369	-0.010	-0.010	0.000	0.000	0.000
287	A	2245	GLU	-1	-0.950	-0.964	68.519	-0.010	-0.010	0.000	0.000	0.000
288	A	2246	VAL	0	-0.044	-0.021	67.387	0.000	0.000	0.000	0.000	0.000
289	A	2247	GLY	0	-0.011	-0.020	70.499	0.000	0.000	0.000	0.000	0.000
290	A	2248	GLU	-1	-0.914	-0.940	73.127	-0.008	-0.008	0.000	0.000	0.000
291	A	2249	ARG	1	0.936	0.973	73.232	0.010	0.010	0.000	0.000	0.000
292	A	2250	ILE	0	-0.053	-0.033	73.686	0.000	0.000	0.000	0.000	0.000
293	A	2251	LYS	1	1.029	1.017	77.010	0.008	0.008	0.000	0.000	0.000
294	A	2252	ASP	-1	-0.887	-0.946	79.177	-0.008	-0.008	0.000	0.000	0.000
295	A	2253	PHE	0	-0.029	-0.037	79.038	0.000	0.000	0.000	0.000	0.000
296	A	2254	LEU	0	-0.052	-0.011	75.503	0.000	0.000	0.000	0.000	0.000
297	A	2255	GLN	0	-0.037	-0.041	79.887	0.000	0.000	0.000	0.000	0.000
298	A	2256	GLY	0	-0.032	0.006	83.207	0.000	0.000	0.000	0.000	0.000
299	A	2257	SER	0	-0.005	0.004	85.098	0.000	0.000	0.000	0.000	0.000
300	A	2258	SER	0	-0.003	0.006	86.939	0.000	0.000	0.000	0.000	0.000
301	A	2259	CYS	0	0.013	0.010	89.471	0.000	0.000	0.000	0.000	0.000
302	A	2260	ILE	0	0.051	0.020	92.859	0.000	0.000	0.000	0.000	0.000
303	A	2261	ALA	0	0.012	0.013	93.083	0.000	0.000	0.000	0.000	0.000
304	A	2262	GLY	0	-0.024	-0.034	95.168	0.000	0.000	0.000	0.000	0.000
305	A	2263	ILE	0	0.009	0.012	98.283	0.000	0.000	0.000	0.000	0.000
306	A	2264	TYR	0	0.018	0.013	98.821	0.000	0.000	0.000	0.000	0.000
307	A	2265	ASN	0	0.088	0.063	101.149	0.000	0.000	0.000	0.000	0.000
308	A	2266	GLU	-1	-0.914	-0.990	103.430	-0.004	-0.004	0.000	0.000	0.000
309	A	2267	THR	0	-0.057	-0.029	105.186	0.000	0.000	0.000	0.000	0.000
310	A	2268	THR	0	-0.063	-0.052	105.993	0.000	0.000	0.000	0.000	0.000
311	A	2269	LYS	1	0.868	0.952	101.916	0.004	0.004	0.000	0.000	0.000
312	A	2270	GLN	0	-0.019	-0.003	100.815	0.000	0.000	0.000	0.000	0.000
313	A	2271	LYS	1	0.929	0.972	93.043	0.005	0.005	0.000	0.000	0.000
314	A	2272	LEU	0	-0.015	0.005	99.056	0.000	0.000	0.000	0.000	0.000
315	A	2273	GLY	0	0.081	0.028	98.844	0.000	0.000	0.000	0.000	0.000
316	A	2274	ILE	0	0.051	0.025	99.157	0.000	0.000	0.000	0.000	0.000
317	A	2275	TYR	0	-0.003	-0.010	101.521	0.000	0.000	0.000	0.000	0.000
318	A	2276	GLU	-1	-0.859	-0.947	101.771	-0.005	-0.005	0.000	0.000	0.000
319	A	2277	ALA	0	0.033	0.022	104.049	0.000	0.000	0.000	0.000	0.000
320	A	2278	MET	0	-0.021	0.012	105.798	0.000	0.000	0.000	0.000	0.000
321	A	2279	LYS	1	0.796	0.905	104.868	0.005	0.005	0.000	0.000	0.000
322	A	2280	ILE	0	-0.024	-0.004	106.589	0.000	0.000	0.000	0.000	0.000
323	A	2281	GLY	0	-0.009	0.005	110.321	0.000	0.000	0.000	0.000	0.000
324	A	2282	LEU	0	-0.015	0.002	106.402	0.000	0.000	0.000	0.000	0.000
325	A	2283	VAL	0	0.013	0.006	105.871	0.000	0.000	0.000	0.000	0.000
326	A	2284	ARG	1	0.949	0.971	109.111	0.004	0.004	0.000	0.000	0.000
327	A	2285	PRO	0	0.072	-0.002	109.048	0.000	0.000	0.000	0.000	0.000
328	A	2286	GLY	0	-0.044	-0.014	108.337	0.000	0.000	0.000	0.000	0.000
329	A	2287	THR	0	0.049	0.025	105.947	0.000	0.000	0.000	0.000	0.000
330	A	2288	ALA	0	0.006	-0.003	104.638	0.000	0.000	0.000	0.000	0.000
331	A	2289	LEU	0	-0.034	-0.013	103.375	0.000	0.000	0.000	0.000	0.000
332	A	2290	GLU	-1	-0.851	-0.943	102.703	-0.006	-0.006	0.000	0.000	0.000
333	A	2291	LEU	0	0.023	0.005	100.435	0.000	0.000	0.000	0.000	0.000
334	A	2292	LEU	0	-0.033	-0.012	98.867	0.000	0.000	0.000	0.000	0.000
335	A	2293	GLU	-1	-0.879	-0.955	97.892	-0.006	-0.006	0.000	0.000	0.000
336	A	2294	ALA	0	0.036	0.020	97.258	0.000	0.000	0.000	0.000	0.000
337	A	2295	GLN	0	-0.073	-0.052	94.296	0.000	0.000	0.000	0.000	0.000
338	A	2296	ALA	0	-0.008	-0.003	93.132	0.000	0.000	0.000	0.000	0.000
339	A	2297	ALA	0	-0.003	0.007	93.231	0.000	0.000	0.000	0.000	0.000
340	A	2298	THR	0	-0.029	-0.034	90.608	0.000	0.000	0.000	0.000	0.000
341	A	2299	GLY	0	-0.004	0.003	88.588	0.000	0.000	0.000	0.000	0.000
342	A	2300	PHE	0	-0.066	-0.041	84.663	0.000	0.000	0.000	0.000	0.000
343	A	2301	ILE	0	0.032	0.016	90.738	0.000	0.000	0.000	0.000	0.000
344	A	2302	VAL	0	-0.016	-0.019	91.103	0.000	0.000	0.000	0.000	0.000
345	A	2303	ASP	-1	-0.853	-0.936	92.682	-0.005	-0.005	0.000	0.000	0.000
346	A	2304	PRO	0	-0.007	-0.004	92.834	0.000	0.000	0.000	0.000	0.000
347	A	2305	VAL	0	-0.043	-0.013	93.384	0.000	0.000	0.000	0.000	0.000
348	A	2306	SER	0	-0.023	-0.013	91.688	0.000	0.000	0.000	0.000	0.000
349	A	2307	ASN	0	0.017	0.022	86.180	0.000	0.000	0.000	0.000	0.000
350	A	2308	LEU	0	-0.031	-0.006	87.920	0.000	0.000	0.000	0.000	0.000
351	A	2309	ARG	1	0.908	0.941	86.104	0.007	0.007	0.000	0.000	0.000
352	A	2310	LEU	0	-0.017	-0.004	87.875	0.000	0.000	0.000	0.000	0.000
353	A	2311	PRO	0	0.053	0.032	88.492	0.000	0.000	0.000	0.000	0.000
354	A	2312	VAL	0	0.039	0.031	91.280	0.000	0.000	0.000	0.000	0.000
355	A	2313	GLU	-1	-0.882	-0.967	93.473	-0.006	-0.006	0.000	0.000	0.000
356	A	2314	GLU	-1	-0.922	-0.972	89.872	-0.007	-0.007	0.000	0.000	0.000
357	A	2315	ALA	0	-0.012	0.005	93.305	0.000	0.000	0.000	0.000	0.000
358	A	2316	TYR	0	-0.035	-0.018	95.495	0.000	0.000	0.000	0.000	0.000
359	A	2317	LYS	1	0.852	0.936	94.935	0.007	0.007	0.000	0.000	0.000
360	A	2318	ARG	1	0.933	0.966	90.225	0.006	0.006	0.000	0.000	0.000
361	A	2319	GLY	0	-0.010	0.009	96.990	0.000	0.000	0.000	0.000	0.000
362	A	2320	LEU	0	0.017	0.014	94.485	0.000	0.000	0.000	0.000	0.000
363	A	2321	VAL	0	-0.004	0.003	98.709	0.000	0.000	0.000	0.000	0.000
364	A	2322	GLY	0	0.024	0.021	100.961	0.000	0.000	0.000	0.000	0.000
365	A	2323	ILE	0	0.000	-0.033	103.497	0.000	0.000	0.000	0.000	0.000
366	A	2324	GLU	-1	-0.938	-0.964	105.445	-0.005	-0.005	0.000	0.000	0.000
367	A	2325	PHE	0	-0.006	-0.009	103.336	0.000	0.000	0.000	0.000	0.000
368	A	2326	LYS	1	0.920	0.982	99.402	0.006	0.006	0.000	0.000	0.000
369	A	2327	GLU	-1	-0.936	-0.967	100.819	-0.006	-0.006	0.000	0.000	0.000
370	A	2328	LYS	1	0.987	0.977	101.641	0.005	0.005	0.000	0.000	0.000
371	A	2329	LEU	0	0.047	0.019	98.585	0.000	0.000	0.000	0.000	0.000
372	A	2330	LEU	0	-0.007	-0.003	96.281	0.000	0.000	0.000	0.000	0.000
373	A	2331	SER	0	-0.034	-0.006	96.821	0.000	0.000	0.000	0.000	0.000
374	A	2332	ALA	0	0.054	0.020	97.660	0.000	0.000	0.000	0.000	0.000
375	A	2333	GLU	-1	-0.764	-0.877	91.946	-0.008	-0.008	0.000	0.000	0.000
376	A	2334	ARG	1	0.879	0.937	92.485	0.007	0.007	0.000	0.000	0.000
377	A	2335	ALA	0	-0.027	0.000	92.828	0.000	0.000	0.000	0.000	0.000
378	A	2336	VAL	0	-0.040	-0.015	88.537	0.000	0.000	0.000	0.000	0.000
379	A	2337	THR	0	-0.078	-0.041	87.733	0.000	0.000	0.000	0.000	0.000
380	A	2338	GLY	0	0.012	0.012	88.866	0.000	0.000	0.000	0.000	0.000
381	A	2339	TYR	0	-0.019	-0.008	90.992	0.000	0.000	0.000	0.000	0.000
382	A	2340	ASN	0	-0.015	-0.017	93.759	0.000	0.000	0.000	0.000	0.000
383	A	2341	ASP	-1	-0.808	-0.902	94.701	-0.008	-0.008	0.000	0.000	0.000
384	A	2342	PRO	0	-0.043	-0.026	96.553	0.000	0.000	0.000	0.000	0.000
385	A	2343	GLU	-1	-0.912	-0.937	98.565	-0.008	-0.008	0.000	0.000	0.000
386	A	2344	THR	0	-0.103	-0.058	92.367	0.000	0.000	0.000	0.000	0.000
387	A	2345	GLY	0	-0.029	-0.008	93.582	0.000	0.000	0.000	0.000	0.000
388	A	2346	ASN	0	-0.064	-0.033	89.278	0.000	0.000	0.000	0.000	0.000
389	A	2347	ILE	0	0.006	-0.001	86.581	0.000	0.000	0.000	0.000	0.000
390	A	2348	ILE	0	-0.021	-0.001	89.739	0.000	0.000	0.000	0.000	0.000
391	A	2349	SER	0	0.025	0.004	89.881	0.000	0.000	0.000	0.000	0.000
392	A	2350	LEU	0	0.059	0.019	91.645	0.000	0.000	0.000	0.000	0.000
393	A	2351	PHE	0	0.030	0.028	93.147	0.000	0.000	0.000	0.000	0.000
394	A	2352	GLN	0	0.016	-0.007	90.806	0.000	0.000	0.000	0.000	0.000
395	A	2353	ALA	0	0.008	0.004	95.183	0.000	0.000	0.000	0.000	0.000
396	A	2354	MET	0	-0.005	0.015	97.413	0.000	0.000	0.000	0.000	0.000
397	A	2355	ASN	0	-0.049	-0.038	96.681	0.000	0.000	0.000	0.000	0.000
398	A	2356	LYS	1	0.901	0.958	94.661	0.009	0.009	0.000	0.000	0.000
399	A	2357	GLU	-1	-0.943	-0.959	100.687	-0.007	-0.007	0.000	0.000	0.000
400	A	2358	LEU	0	-0.035	-0.007	97.912	0.000	0.000	0.000	0.000	0.000
401	A	2359	ILE	0	-0.078	-0.036	99.113	0.000	0.000	0.000	0.000	0.000
402	A	2360	GLU	-1	-0.849	-0.933	102.776	-0.006	-0.006	0.000	0.000	0.000
403	A	2361	LYS	1	0.943	0.965	103.309	0.007	0.007	0.000	0.000	0.000
404	A	2362	GLY	0	0.055	0.032	103.472	0.000	0.000	0.000	0.000	0.000
405	A	2363	HIS	0	-0.057	-0.030	100.610	0.000	0.000	0.000	0.000	0.000
406	A	2364	GLY	0	0.055	0.015	99.873	0.000	0.000	0.000	0.000	0.000
407	A	2365	ILE	0	0.026	0.003	98.926	0.000	0.000	0.000	0.000	0.000
408	A	2366	ARG	1	0.944	0.987	99.334	0.006	0.006	0.000	0.000	0.000
409	A	2367	LEU	0	-0.017	-0.016	96.623	0.000	0.000	0.000	0.000	0.000
410	A	2368	LEU	0	-0.022	-0.011	94.201	0.000	0.000	0.000	0.000	0.000
411	A	2369	GLU	-1	-0.814	-0.920	94.281	-0.007	-0.007	0.000	0.000	0.000
412	A	2370	ALA	0	0.013	0.008	95.204	0.000	0.000	0.000	0.000	0.000
413	A	2371	GLN	0	-0.035	-0.006	90.556	0.000	0.000	0.000	0.000	0.000
414	A	2372	ILE	0	-0.027	-0.011	90.162	0.000	0.000	0.000	0.000	0.000
415	A	2373	ALA	0	0.003	0.018	90.578	0.000	0.000	0.000	0.000	0.000
416	A	2374	THR	0	-0.046	-0.039	89.591	0.000	0.000	0.000	0.000	0.000
417	A	2375	GLY	0	0.042	0.031	86.152	0.000	0.000	0.000	0.000	0.000
418	A	2376	GLY	0	-0.020	-0.002	85.904	0.000	0.000	0.000	0.000	0.000
419	A	2377	ILE	0	0.011	0.003	87.791	0.000	0.000	0.000	0.000	0.000
420	A	2378	ILE	0	-0.013	-0.002	86.469	0.000	0.000	0.000	0.000	0.000
421	A	2379	ASP	-1	-0.773	-0.905	82.700	-0.011	-0.011	0.000	0.000	0.000
422	A	2380	PRO	0	-0.023	-0.014	84.796	0.000	0.000	0.000	0.000	0.000
423	A	2381	LYS	1	0.877	0.945	81.284	0.012	0.012	0.000	0.000	0.000
424	A	2382	GLU	-1	-0.902	-0.943	78.136	-0.012	-0.012	0.000	0.000	0.000
425	A	2383	SER	0	-0.011	0.007	80.195	0.000	0.000	0.000	0.000	0.000
426	A	2384	HIS	1	0.874	0.930	78.975	0.011	0.011	0.000	0.000	0.000
427	A	2385	ARG	1	0.831	0.937	82.140	0.008	0.008	0.000	0.000	0.000
428	A	2386	LEU	0	-0.041	-0.023	81.566	0.000	0.000	0.000	0.000	0.000
429	A	2387	PRO	0	0.018	0.005	80.257	0.000	0.000	0.000	0.000	0.000
430	A	2388	VAL	0	0.033	0.009	83.516	0.000	0.000	0.000	0.000	0.000
431	A	2389	ASP	-1	-0.881	-0.934	82.961	-0.010	-0.010	0.000	0.000	0.000
432	A	2390	ILE	0	-0.051	-0.027	79.541	0.000	0.000	0.000	0.000	0.000
433	A	2391	ALA	0	-0.023	-0.019	83.272	0.000	0.000	0.000	0.000	0.000
434	A	2392	TYR	0	0.045	0.012	86.547	0.000	0.000	0.000	0.000	0.000
435	A	2393	LYS	1	0.932	0.979	79.459	0.012	0.012	0.000	0.000	0.000
436	A	2394	ARG	1	0.741	0.857	78.426	0.011	0.011	0.000	0.000	0.000
437	A	2395	GLY	0	0.030	0.041	85.577	0.000	0.000	0.000	0.000	0.000
438	A	2396	TYR	0	-0.100	-0.065	84.729	0.000	0.000	0.000	0.000	0.000
439	A	2397	PHE	0	0.038	-0.010	89.866	0.000	0.000	0.000	0.000	0.000
440	A	2398	ASN	0	0.012	0.001	91.843	0.000	0.000	0.000	0.000	0.000
441	A	2399	GLU	-1	-0.852	-0.919	91.386	-0.009	-0.009	0.000	0.000	0.000
442	A	2400	GLU	-1	-0.950	-0.974	93.385	-0.008	-0.008	0.000	0.000	0.000
443	A	2401	LEU	0	-0.065	-0.044	95.975	0.000	0.000	0.000	0.000	0.000
444	A	2402	SER	0	-0.021	-0.005	92.794	0.000	0.000	0.000	0.000	0.000
445	A	2403	GLU	-1	-0.870	-0.938	95.016	-0.007	-0.007	0.000	0.000	0.000
446	A	2404	ILE	0	-0.018	0.032	97.348	0.000	0.000	0.000	0.000	0.000
447	A	2405	LEU	0	-0.033	-0.022	96.241	0.000	0.000	0.000	0.000	0.000
448	A	2406	SER	0	-0.140	-0.071	96.112	0.000	0.000	0.000	0.000	0.000
449	A	2407	ASP	-1	-0.911	-0.959	97.539	-0.006	-0.006	0.000	0.000	0.000
450	A	2408	PRO	0	-0.063	-0.036	100.927	0.000	0.000	0.000	0.000	0.000
451	A	2409	SER	0	0.009	0.005	103.452	0.000	0.000	0.000	0.000	0.000
452	A	2410	ASP	-1	-1.001	-1.009	106.160	-0.005	-0.005	0.000	0.000	0.000
453	A	2411	ASP	-1	-0.889	-0.944	106.282	-0.006	-0.006	0.000	0.000	0.000
454	A	2412	THR	0	-0.051	-0.031	102.251	0.000	0.000	0.000	0.000	0.000
455	A	2413	LYS	1	0.902	0.979	103.462	0.005	0.005	0.000	0.000	0.000
456	A	2414	GLY	0	-0.021	-0.009	104.442	0.000	0.000	0.000	0.000	0.000
457	A	2415	PHE	0	-0.051	-0.013	99.833	0.000	0.000	0.000	0.000	0.000
458	A	2416	PHE	0	-0.004	0.003	104.927	0.000	0.000	0.000	0.000	0.000
459	A	2417	ASP	-1	-0.757	-0.876	105.944	-0.005	-0.005	0.000	0.000	0.000
460	A	2418	PRO	0	-0.072	-0.036	106.059	0.000	0.000	0.000	0.000	0.000
461	A	2419	ASN	0	-0.039	-0.032	105.906	0.000	0.000	0.000	0.000	0.000
462	A	2420	THR	0	-0.042	-0.031	108.531	0.000	0.000	0.000	0.000	0.000
463	A	2421	GLU	-1	-0.980	-0.982	110.837	-0.004	-0.004	0.000	0.000	0.000
464	A	2422	GLU	-1	-0.861	-0.931	108.541	-0.005	-0.005	0.000	0.000	0.000
465	A	2423	ASN	0	-0.055	-0.038	108.516	0.000	0.000	0.000	0.000	0.000
466	A	2424	LEU	0	-0.027	-0.015	103.906	0.000	0.000	0.000	0.000	0.000
467	A	2425	THR	0	0.085	0.029	100.321	0.000	0.000	0.000	0.000	0.000
468	A	2426	TYR	0	0.034	0.014	94.764	0.000	0.000	0.000	0.000	0.000
469	A	2427	LEU	0	-0.007	-0.006	94.253	0.000	0.000	0.000	0.000	0.000
470	A	2428	GLN	0	0.067	0.037	97.443	0.000	0.000	0.000	0.000	0.000
471	A	2429	LEU	0	0.015	0.014	100.553	0.000	0.000	0.000	0.000	0.000
472	A	2430	LYS	1	0.794	0.864	91.288	0.007	0.007	0.000	0.000	0.000
473	A	2431	GLU	-1	-0.956	-0.978	95.965	-0.006	-0.006	0.000	0.000	0.000
474	A	2432	ARG	1	0.743	0.882	97.477	0.005	0.005	0.000	0.000	0.000
475	A	2433	CYS	0	-0.088	-0.020	96.407	0.000	0.000	0.000	0.000	0.000
476	A	2434	ILE	0	0.001	0.002	95.642	0.000	0.000	0.000	0.000	0.000
477	A	2435	LYS	1	0.958	0.981	85.751	0.006	0.006	0.000	0.000	0.000
478	A	2436	ASP	-1	-0.854	-0.912	91.618	-0.005	-0.005	0.000	0.000	0.000
479	A	2437	GLU	-1	-0.969	-0.990	87.435	-0.005	-0.005	0.000	0.000	0.000
480	A	2438	GLU	-1	-0.887	-0.950	86.081	-0.005	-0.005	0.000	0.000	0.000
481	A	2439	THR	0	-0.090	-0.053	86.427	0.000	0.000	0.000	0.000	0.000
482	A	2440	GLY	0	-0.075	-0.055	86.798	0.000	0.000	0.000	0.000	0.000
483	A	2441	LEU	0	-0.049	-0.026	87.793	0.000	0.000	0.000	0.000	0.000
484	A	2442	CYM	-1	-0.794	-0.870	90.988	-0.006	-0.006	0.000	0.000	0.000
485	A	2443	LEU	0	-0.084	-0.043	93.929	0.000	0.000	0.000	0.000	0.000
486	A	2444	LEU	0	0.077	0.024	97.237	0.000	0.000	0.000	0.000	0.000
487	A	2445	PRO	0	-0.016	-0.001	100.120	0.000	0.000	0.000	0.000	0.000
488	A	2446	LEU	0	0.032	0.031	102.746	0.000	0.000	0.000	0.000	0.000
489	A	2447	LYS	1	0.927	0.965	106.234	0.004	0.004	0.000	0.000	0.000
490	A	2448	GLU	-2	-1.854	-1.909	109.290	-0.007	-0.007	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1959:ACE )