FMO DATABASE

FMODB ID: R8R38

Calculation Name: 5DZZ-A-Xray372

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: 2023-09-24

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	489
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8024893.605923
FMO2-HF: Nuclear repulsion	7836347.465052
FMO2-HF: Total energy	-188546.140871
FMO2-MP2: Total energy	-189100.185562

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:1960:THR)

Summations of interaction energy for fragment #1(A:1960:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.413	-2.829	4.11	-4.175	-4.518	-0.028

Interaction energy analysis for fragmet #1(A:1960:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.043

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	1962	ASP	-1	-0.790	-0.880	3.512	-1.247	0.811	-0.002	-1.052	-1.004	0.001
4	A	1963	THR	0	0.019	-0.002	4.123	-0.021	0.098	-0.001	-0.014	-0.103	0.000
5	A	1964	SER	0	-0.071	-0.069	6.626	0.208	0.208	0.000	0.000	0.000	0.000
6	A	1965	LYS	1	0.903	0.950	9.271	0.696	0.696	0.000	0.000	0.000	0.000
7	A	1966	LEU	0	-0.040	0.010	6.718	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	1967	VAL	0	-0.060	-0.038	10.826	0.166	0.166	0.000	0.000	0.000	0.000
9	A	1968	PHE	0	0.011	0.000	13.265	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	1969	ASP	-1	-0.831	-0.892	17.635	-0.263	-0.263	0.000	0.000	0.000	0.000
11	A	1970	GLY	0	0.026	0.024	21.298	0.000	0.000	0.000	0.000	0.000	0.000
12	A	1971	LEU	0	-0.059	-0.036	23.450	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	1972	ARG	1	0.825	0.911	26.373	0.104	0.104	0.000	0.000	0.000	0.000
14	A	1973	LYS	1	0.880	0.946	22.854	0.075	0.075	0.000	0.000	0.000	0.000
15	A	1974	LYS	1	0.886	0.921	18.422	0.292	0.292	0.000	0.000	0.000	0.000
16	A	1975	VAL	0	-0.012	-0.001	17.625	0.033	0.033	0.000	0.000	0.000	0.000
17	A	1976	THR	0	0.026	0.012	13.214	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	1977	ALA	0	0.094	0.027	10.395	0.027	0.027	0.000	0.000	0.000	0.000
19	A	1978	MET	0	-0.006	-0.006	8.157	0.039	0.039	0.000	0.000	0.000	0.000
20	A	1979	GLN	0	0.043	0.026	12.976	0.012	0.012	0.000	0.000	0.000	0.000
21	A	1980	LEU	0	0.053	0.039	15.117	0.020	0.020	0.000	0.000	0.000	0.000
22	A	1981	TYR	0	-0.037	-0.009	13.470	0.016	0.016	0.000	0.000	0.000	0.000
23	A	1982	GLU	-1	-0.911	-0.953	15.556	0.012	0.012	0.000	0.000	0.000	0.000
24	A	1983	CYS	0	-0.060	-0.032	18.071	0.010	0.010	0.000	0.000	0.000	0.000
25	A	1984	GLN	0	-0.068	-0.032	19.129	0.013	0.013	0.000	0.000	0.000	0.000
26	A	1985	LEU	0	-0.014	-0.002	18.956	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	1986	ILE	0	-0.017	0.003	12.904	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	1987	ASP	-1	-0.782	-0.871	15.391	-0.262	-0.262	0.000	0.000	0.000	0.000
29	A	1988	LYS	1	0.914	0.927	9.724	-0.193	-0.193	0.000	0.000	0.000	0.000
30	A	1989	THR	0	-0.031	-0.026	11.335	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	1990	THR	0	-0.038	-0.047	11.301	-0.138	-0.138	0.000	0.000	0.000	0.000
32	A	1991	LEU	0	0.026	0.020	8.809	-0.165	-0.165	0.000	0.000	0.000	0.000
33	A	1992	ASP	-1	-0.832	-0.918	6.688	-0.166	-0.166	0.000	0.000	0.000	0.000
34	A	1993	LYS	1	0.840	0.912	6.128	0.238	0.238	0.000	0.000	0.000	0.000
35	A	1994	LEU	0	0.057	0.049	7.564	-0.340	-0.340	0.000	0.000	0.000	0.000
36	A	1995	LEU	0	-0.004	0.004	2.964	-1.041	-0.538	0.060	-0.150	-0.414	0.000
37	A	1996	LYS	1	0.871	0.932	2.296	-4.545	-2.657	4.054	-2.959	-2.983	-0.029
38	A	1997	GLY	0	0.076	0.039	3.842	-1.085	-1.069	-0.001	0.000	-0.014	0.000
39	A	1998	LYS	1	0.837	0.924	6.507	1.367	1.367	0.000	0.000	0.000	0.000
40	A	1999	LYS	1	0.954	0.975	9.165	0.914	0.914	0.000	0.000	0.000	0.000
41	A	2000	SER	0	0.048	0.034	9.714	-0.299	-0.299	0.000	0.000	0.000	0.000
42	A	2001	VAL	0	0.040	0.012	11.056	0.087	0.087	0.000	0.000	0.000	0.000
43	A	2002	GLU	-1	-0.860	-0.947	13.236	-0.761	-0.761	0.000	0.000	0.000	0.000
44	A	2003	GLU	-1	-0.914	-0.967	14.476	-0.809	-0.809	0.000	0.000	0.000	0.000
45	A	2004	VAL	0	0.011	0.011	13.036	0.061	0.061	0.000	0.000	0.000	0.000
46	A	2005	ALA	0	0.016	-0.001	16.176	0.076	0.076	0.000	0.000	0.000	0.000
47	A	2006	SER	0	-0.043	-0.008	18.583	0.061	0.061	0.000	0.000	0.000	0.000
48	A	2007	GLU	-1	-0.971	-0.975	18.385	-0.432	-0.432	0.000	0.000	0.000	0.000
49	A	2008	ILE	0	-0.043	-0.015	17.859	0.036	0.036	0.000	0.000	0.000	0.000
50	A	2009	GLN	0	0.035	-0.004	21.866	0.039	0.039	0.000	0.000	0.000	0.000
51	A	2010	PRO	0	-0.014	-0.002	24.330	0.014	0.014	0.000	0.000	0.000	0.000
52	A	2011	PHE	0	0.012	-0.009	22.868	0.020	0.020	0.000	0.000	0.000	0.000
53	A	2012	LEU	0	0.003	0.014	19.530	0.012	0.012	0.000	0.000	0.000	0.000
54	A	2013	ARG	1	0.885	0.935	23.636	0.219	0.219	0.000	0.000	0.000	0.000
55	A	2014	GLY	0	0.025	0.034	26.946	0.013	0.013	0.000	0.000	0.000	0.000
56	A	2015	ALA	0	-0.055	-0.044	29.476	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	2016	GLY	0	-0.002	0.008	31.125	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	2017	SER	0	-0.047	-0.014	33.904	0.005	0.005	0.000	0.000	0.000	0.000
59	A	2018	ILE	0	0.010	-0.013	37.154	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	2019	ALA	0	0.001	0.024	38.536	0.004	0.004	0.000	0.000	0.000	0.000
61	A	2020	GLY	0	0.014	-0.009	40.429	0.002	0.002	0.000	0.000	0.000	0.000
62	A	2021	ALA	0	-0.020	0.010	44.152	0.000	0.000	0.000	0.000	0.000	0.000
63	A	2022	SER	0	0.021	-0.008	46.268	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	2023	ALA	0	-0.039	-0.006	48.302	0.001	0.001	0.000	0.000	0.000	0.000
65	A	2024	SER	0	-0.003	0.006	51.308	0.002	0.002	0.000	0.000	0.000	0.000
66	A	2025	PRO	0	0.000	-0.015	48.286	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	2026	LYS	1	0.957	0.999	46.798	0.092	0.092	0.000	0.000	0.000	0.000
68	A	2027	GLU	-1	-0.946	-0.970	47.238	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	2028	LYS	1	0.834	0.903	41.267	0.118	0.118	0.000	0.000	0.000	0.000
70	A	2029	TYR	0	-0.012	-0.022	47.504	0.004	0.004	0.000	0.000	0.000	0.000
71	A	2030	SER	0	0.070	0.040	45.382	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	2031	LEU	0	0.024	-0.002	43.901	0.003	0.003	0.000	0.000	0.000	0.000
73	A	2032	VAL	0	0.050	0.043	47.422	0.003	0.003	0.000	0.000	0.000	0.000
74	A	2033	GLU	-1	-0.876	-0.949	48.757	-0.074	-0.074	0.000	0.000	0.000	0.000
75	A	2034	ALA	0	0.024	-0.002	50.389	0.003	0.003	0.000	0.000	0.000	0.000
76	A	2035	LYS	1	0.895	0.992	51.896	0.053	0.053	0.000	0.000	0.000	0.000
77	A	2036	ARG	1	0.923	0.956	50.869	0.062	0.062	0.000	0.000	0.000	0.000
78	A	2037	LYS	1	0.860	0.949	53.642	0.064	0.064	0.000	0.000	0.000	0.000
79	A	2038	LYS	1	0.921	0.959	56.767	0.044	0.044	0.000	0.000	0.000	0.000
80	A	2039	LEU	0	-0.009	-0.004	53.068	0.000	0.000	0.000	0.000	0.000	0.000
81	A	2040	ILE	0	-0.030	-0.015	49.277	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	2041	SER	0	0.015	0.048	53.519	0.001	0.001	0.000	0.000	0.000	0.000
83	A	2042	PRO	0	0.044	0.002	53.053	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	2043	GLU	-1	-0.839	-0.922	52.426	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	2044	SER	0	-0.004	-0.036	50.147	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	2045	THR	0	-0.032	-0.038	48.509	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	2046	VAL	0	0.015	0.024	47.441	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	2047	MET	0	-0.006	0.005	46.102	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	2048	LEU	0	-0.013	-0.012	43.997	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	2049	LEU	0	0.010	0.008	42.583	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	2050	GLU	-1	-0.845	-0.935	41.733	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	2051	ALA	0	-0.003	-0.006	39.856	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	2052	GLN	0	-0.051	-0.020	37.971	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	2053	ALA	0	0.014	0.017	36.667	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	2054	ALA	0	0.010	0.019	36.211	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	2055	THR	0	-0.041	-0.063	33.460	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	2056	GLY	0	-0.010	-0.018	31.851	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	2057	GLY	0	-0.069	-0.025	32.833	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	2058	ILE	0	0.019	0.015	35.748	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	2059	ILE	0	-0.016	-0.010	35.776	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	2060	ASP	-1	-0.820	-0.913	38.532	-0.093	-0.093	0.000	0.000	0.000	0.000
102	A	2061	PRO	0	0.011	-0.010	39.506	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	2062	HIS	0	-0.033	-0.027	41.076	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	2063	ARG	1	0.842	0.912	37.598	0.120	0.120	0.000	0.000	0.000	0.000
105	A	2064	ASN	0	-0.046	-0.008	33.813	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	2065	GLU	-1	-0.761	-0.858	34.310	-0.139	-0.139	0.000	0.000	0.000	0.000
107	A	2066	LYS	1	0.922	0.955	30.688	0.162	0.162	0.000	0.000	0.000	0.000
108	A	2067	LEU	0	-0.029	-0.002	33.949	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	2068	THR	0	0.031	0.008	34.141	0.001	0.001	0.000	0.000	0.000	0.000
110	A	2069	VAL	0	0.059	0.025	36.641	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	2070	ASP	-1	-0.867	-0.932	38.935	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	2071	SER	0	-0.042	-0.031	37.511	0.000	0.000	0.000	0.000	0.000	0.000
113	A	2072	ALA	0	-0.033	-0.013	40.066	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	2073	ILE	0	-0.020	-0.016	42.026	0.002	0.002	0.000	0.000	0.000	0.000
115	A	2074	ALA	0	-0.020	-0.001	42.753	0.002	0.002	0.000	0.000	0.000	0.000
116	A	2075	ARG	1	0.803	0.899	37.746	0.103	0.103	0.000	0.000	0.000	0.000
117	A	2076	ASP	-1	-0.913	-0.935	44.996	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	2077	LEU	0	-0.061	-0.051	42.758	0.000	0.000	0.000	0.000	0.000	0.000
119	A	2078	ILE	0	-0.049	-0.024	43.011	0.000	0.000	0.000	0.000	0.000	0.000
120	A	2079	ASP	-1	-0.860	-0.931	47.065	-0.052	-0.052	0.000	0.000	0.000	0.000
121	A	2080	PHE	0	-0.028	-0.035	49.674	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	2081	ASP	-1	-0.868	-0.936	51.611	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	2082	ASP	-1	-0.929	-0.962	48.871	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	2083	ARG	1	0.941	0.979	46.725	0.044	0.044	0.000	0.000	0.000	0.000
125	A	2084	GLN	0	0.018	-0.007	45.942	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	2085	GLN	0	0.008	0.003	45.944	0.000	0.000	0.000	0.000	0.000	0.000
127	A	2086	ILE	0	0.040	0.016	41.776	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	2087	TYR	0	-0.015	-0.008	41.105	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	2088	ALA	0	-0.030	-0.011	40.585	0.000	0.000	0.000	0.000	0.000	0.000
130	A	2089	ALA	0	0.025	0.011	40.285	0.000	0.000	0.000	0.000	0.000	0.000
131	A	2090	GLU	-1	-0.806	-0.918	36.107	-0.074	-0.074	0.000	0.000	0.000	0.000
132	A	2091	LYS	1	0.881	0.941	35.722	0.032	0.032	0.000	0.000	0.000	0.000
133	A	2092	ALA	0	-0.016	0.003	35.521	0.003	0.003	0.000	0.000	0.000	0.000
134	A	2093	ILE	0	-0.055	-0.019	30.070	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	2094	THR	0	-0.052	-0.023	30.796	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	2095	GLY	0	0.002	0.011	31.833	0.004	0.004	0.000	0.000	0.000	0.000
137	A	2096	PHE	0	-0.038	-0.039	33.825	0.000	0.000	0.000	0.000	0.000	0.000
138	A	2097	ASP	-1	-0.877	-0.933	35.743	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	2098	ASP	-1	-0.837	-0.942	37.562	0.008	0.008	0.000	0.000	0.000	0.000
140	A	2099	PRO	0	-0.033	-0.013	39.399	0.004	0.004	0.000	0.000	0.000	0.000
141	A	2100	PHE	0	-0.043	-0.005	41.731	0.003	0.003	0.000	0.000	0.000	0.000
142	A	2101	SER	0	-0.044	-0.027	36.299	0.007	0.007	0.000	0.000	0.000	0.000
143	A	2102	GLY	0	0.030	0.018	36.970	0.006	0.006	0.000	0.000	0.000	0.000
144	A	2103	LYS	1	0.875	0.942	32.411	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	2104	THR	0	0.036	0.006	31.338	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	2105	VAL	0	-0.042	0.001	32.168	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	2106	SER	0	0.067	0.032	32.308	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	2107	VAL	0	0.065	0.022	34.148	0.004	0.004	0.000	0.000	0.000	0.000
149	A	2108	SER	0	0.020	0.007	35.782	0.003	0.003	0.000	0.000	0.000	0.000
150	A	2109	GLU	-1	-0.891	-0.951	34.356	0.001	0.001	0.000	0.000	0.000	0.000
151	A	2110	ALA	0	0.023	0.019	38.047	0.004	0.004	0.000	0.000	0.000	0.000
152	A	2111	ILE	0	-0.010	0.006	39.959	0.002	0.002	0.000	0.000	0.000	0.000
153	A	2112	LYS	1	0.832	0.934	40.590	0.014	0.014	0.000	0.000	0.000	0.000
154	A	2113	LYS	1	0.869	0.940	38.322	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	2114	ASN	0	-0.038	-0.013	43.065	0.000	0.000	0.000	0.000	0.000	0.000
156	A	2115	LEU	0	-0.033	-0.019	39.887	0.000	0.000	0.000	0.000	0.000	0.000
157	A	2116	ILE	0	-0.026	-0.007	41.409	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	2117	ASP	-1	-0.824	-0.891	44.392	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	2118	ARG	1	0.994	0.968	45.489	0.021	0.021	0.000	0.000	0.000	0.000
160	A	2119	GLU	-1	-0.948	-0.970	45.572	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	2120	THR	0	0.021	-0.007	43.412	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	2121	GLY	0	0.011	-0.002	41.689	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	2122	MET	0	-0.017	-0.013	40.978	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	2123	ARG	1	0.889	0.960	42.039	0.040	0.040	0.000	0.000	0.000	0.000
165	A	2124	LEU	0	-0.019	-0.005	38.438	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	2125	LEU	0	0.010	0.005	36.262	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	2126	GLU	-1	-0.768	-0.874	37.278	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	2127	ALA	0	-0.016	-0.017	38.525	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	2128	GLN	0	-0.021	0.004	33.399	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	2129	ILE	0	0.039	0.022	33.521	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	2130	ALA	0	-0.056	-0.020	34.434	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	2131	SER	0	-0.094	-0.073	32.937	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	2132	GLY	0	0.028	0.014	29.972	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	2133	GLY	0	-0.055	-0.025	30.247	0.001	0.001	0.000	0.000	0.000	0.000
175	A	2134	VAL	0	-0.007	-0.011	30.237	0.003	0.003	0.000	0.000	0.000	0.000
176	A	2135	VAL	0	0.014	0.019	28.997	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	2136	ASP	-1	-0.840	-0.927	25.430	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	2137	PRO	0	0.018	-0.002	26.785	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	2138	VAL	0	0.017	0.031	24.756	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	2139	ASN	0	-0.019	-0.029	21.631	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	2140	SER	0	-0.027	-0.003	22.994	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	2141	VAL	0	0.031	0.004	21.451	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	2142	PHE	0	-0.038	0.003	24.821	0.021	0.021	0.000	0.000	0.000	0.000
184	A	2143	LEU	0	0.023	0.002	24.183	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	2144	PRO	0	0.034	0.029	25.251	0.007	0.007	0.000	0.000	0.000	0.000
186	A	2145	LYS	1	0.982	0.975	28.163	0.082	0.082	0.000	0.000	0.000	0.000
187	A	2146	ASP	-1	-0.876	-0.928	28.391	-0.069	-0.069	0.000	0.000	0.000	0.000
188	A	2147	VAL	0	0.021	0.002	24.235	0.012	0.012	0.000	0.000	0.000	0.000
189	A	2148	ALA	0	0.000	0.001	27.647	0.011	0.011	0.000	0.000	0.000	0.000
190	A	2149	LEU	0	-0.043	-0.024	29.617	0.009	0.009	0.000	0.000	0.000	0.000
191	A	2150	ALA	0	-0.064	-0.017	28.389	0.008	0.008	0.000	0.000	0.000	0.000
192	A	2151	ARG	1	0.872	0.940	22.207	0.031	0.031	0.000	0.000	0.000	0.000
193	A	2152	GLY	0	-0.005	0.003	29.308	0.003	0.003	0.000	0.000	0.000	0.000
194	A	2153	LEU	0	0.006	0.016	28.089	0.001	0.001	0.000	0.000	0.000	0.000
195	A	2154	ILE	0	-0.044	-0.040	31.697	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	2155	ASP	-1	-0.786	-0.903	34.911	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	2156	ARG	1	0.957	0.963	35.113	0.004	0.004	0.000	0.000	0.000	0.000
198	A	2157	ASP	-1	-0.890	-0.941	39.185	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	2158	LEU	0	-0.031	-0.021	39.792	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	2159	TYR	0	0.058	0.036	36.930	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	2160	ARG	1	0.953	0.985	39.875	0.015	0.015	0.000	0.000	0.000	0.000
202	A	2161	SER	0	0.019	0.013	42.832	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	2162	LEU	0	0.006	0.011	39.237	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	2163	ASN	0	-0.128	-0.079	39.657	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	2164	ASP	-1	-0.851	-0.921	43.615	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	2165	PRO	0	-0.086	-0.057	47.365	0.000	0.000	0.000	0.000	0.000	0.000
207	A	2166	ARG	1	0.855	0.924	49.492	0.030	0.030	0.000	0.000	0.000	0.000
208	A	2167	ASP	-1	-0.921	-0.942	48.224	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	2168	SER	0	-0.020	-0.026	46.106	0.001	0.001	0.000	0.000	0.000	0.000
210	A	2169	GLN	0	0.018	0.033	44.810	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	2170	LYS	1	0.866	0.937	45.114	0.043	0.043	0.000	0.000	0.000	0.000
212	A	2171	ASN	0	-0.047	-0.047	44.455	0.006	0.006	0.000	0.000	0.000	0.000
213	A	2172	PHE	0	0.027	0.015	42.186	0.000	0.000	0.000	0.000	0.000	0.000
214	A	2173	VAL	0	-0.004	0.001	47.942	0.002	0.002	0.000	0.000	0.000	0.000
215	A	2174	ASP	-1	-0.832	-0.905	50.419	-0.058	-0.058	0.000	0.000	0.000	0.000
216	A	2175	PRO	0	0.017	0.010	50.141	0.002	0.002	0.000	0.000	0.000	0.000
217	A	2176	VAL	0	0.021	0.023	52.858	0.002	0.002	0.000	0.000	0.000	0.000
218	A	2177	THR	0	-0.061	-0.038	56.141	0.003	0.003	0.000	0.000	0.000	0.000
219	A	2178	LYS	1	1.018	0.991	56.088	0.038	0.038	0.000	0.000	0.000	0.000
220	A	2179	LYS	1	0.951	0.989	54.682	0.045	0.045	0.000	0.000	0.000	0.000
221	A	2180	LYS	1	0.976	0.990	51.094	0.036	0.036	0.000	0.000	0.000	0.000
222	A	2181	VAL	0	-0.055	-0.040	48.411	0.000	0.000	0.000	0.000	0.000	0.000
223	A	2182	SER	0	0.043	0.011	44.550	0.000	0.000	0.000	0.000	0.000	0.000
224	A	2183	TYR	0	0.060	0.019	38.816	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	2184	VAL	0	0.006	-0.006	39.811	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	2185	GLN	0	0.036	0.017	42.220	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	2186	LEU	0	-0.020	0.001	44.802	0.000	0.000	0.000	0.000	0.000	0.000
228	A	2187	LYS	1	0.940	0.969	36.266	0.108	0.108	0.000	0.000	0.000	0.000
229	A	2188	GLU	-1	-0.952	-0.963	42.526	-0.082	-0.082	0.000	0.000	0.000	0.000
230	A	2189	ARG	1	0.848	0.918	44.288	0.066	0.066	0.000	0.000	0.000	0.000
231	A	2190	CYS	0	-0.072	-0.021	42.464	0.002	0.002	0.000	0.000	0.000	0.000
232	A	2191	ARG	1	0.960	0.982	43.636	0.085	0.085	0.000	0.000	0.000	0.000
233	A	2192	ILE	0	0.034	0.017	36.968	0.000	0.000	0.000	0.000	0.000	0.000
234	A	2193	GLU	-1	-0.857	-0.889	39.622	-0.123	-0.123	0.000	0.000	0.000	0.000
235	A	2194	PRO	0	0.000	-0.012	38.262	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	2195	HIS	0	0.006	0.005	37.019	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	2196	THR	0	-0.007	-0.013	35.522	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	2197	GLY	0	0.016	0.024	34.509	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	2198	LEU	0	-0.039	-0.011	35.527	0.003	0.003	0.000	0.000	0.000	0.000
240	A	2199	LEU	0	0.007	0.004	37.569	0.003	0.003	0.000	0.000	0.000	0.000
241	A	2200	LEU	0	-0.013	-0.014	39.607	0.005	0.005	0.000	0.000	0.000	0.000
242	A	2201	LEU	0	0.049	0.006	43.263	0.001	0.001	0.000	0.000	0.000	0.000
243	A	2202	SER	0	-0.020	-0.016	46.092	0.001	0.001	0.000	0.000	0.000	0.000
244	A	2203	VAL	0	-0.050	-0.015	48.973	0.003	0.003	0.000	0.000	0.000	0.000
245	A	2204	GLN	0	0.027	-0.003	52.123	0.001	0.001	0.000	0.000	0.000	0.000
246	A	2205	LYS	1	0.982	0.985	55.664	0.061	0.061	0.000	0.000	0.000	0.000
247	A	2206	ARG	1	0.953	0.978	57.440	0.052	0.052	0.000	0.000	0.000	0.000
248	A	2207	SER	0	-0.033	-0.030	60.407	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	2208	MET	0	0.058	0.064	61.109	0.000	0.000	0.000	0.000	0.000	0.000
250	A	2209	SER	0	-0.037	-0.028	64.446	0.002	0.002	0.000	0.000	0.000	0.000
251	A	2210	PHE	0	0.047	0.040	67.135	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	2211	GLN	0	0.024	0.017	70.978	0.000	0.000	0.000	0.000	0.000	0.000
253	A	2212	GLY	0	0.039	0.032	74.195	0.000	0.000	0.000	0.000	0.000	0.000
254	A	2213	ILE	0	-0.024	-0.015	77.105	0.000	0.000	0.000	0.000	0.000	0.000
255	A	2214	ARG	1	0.743	0.845	80.088	0.030	0.030	0.000	0.000	0.000	0.000
256	A	2215	GLN	0	-0.032	-0.013	76.281	0.000	0.000	0.000	0.000	0.000	0.000
257	A	2216	PRO	0	-0.004	-0.001	71.641	0.000	0.000	0.000	0.000	0.000	0.000
258	A	2217	VAL	0	0.038	0.032	72.400	0.001	0.001	0.000	0.000	0.000	0.000
259	A	2218	THR	0	-0.013	-0.015	67.823	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	2219	VAL	0	0.072	0.020	63.999	0.001	0.001	0.000	0.000	0.000	0.000
261	A	2220	THR	0	-0.051	-0.048	64.741	0.000	0.000	0.000	0.000	0.000	0.000
262	A	2221	GLU	-1	-0.729	-0.846	67.311	-0.034	-0.034	0.000	0.000	0.000	0.000
263	A	2222	LEU	0	0.022	0.005	69.578	0.001	0.001	0.000	0.000	0.000	0.000
264	A	2223	VAL	0	-0.085	-0.028	66.255	0.000	0.000	0.000	0.000	0.000	0.000
265	A	2224	ASP	-1	-0.931	-0.955	69.450	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	2225	SER	0	-0.091	-0.038	71.756	0.002	0.002	0.000	0.000	0.000	0.000
267	A	2226	GLY	0	0.003	0.003	72.590	0.001	0.001	0.000	0.000	0.000	0.000
268	A	2227	ILE	0	-0.034	-0.017	72.766	0.000	0.000	0.000	0.000	0.000	0.000
269	A	2228	LEU	0	0.006	0.003	67.436	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	2229	ARG	1	0.938	0.969	66.782	0.039	0.039	0.000	0.000	0.000	0.000
271	A	2230	PRO	0	0.087	0.032	63.810	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	2231	SER	0	-0.044	-0.028	61.467	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	2232	THR	0	0.020	0.001	61.255	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	2233	VAL	0	0.044	0.035	62.064	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2234	ASN	0	0.013	-0.012	57.496	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	2235	GLU	-1	-0.894	-0.938	57.381	-0.061	-0.061	0.000	0.000	0.000	0.000
277	A	2236	LEU	0	-0.001	0.001	58.509	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	2237	GLU	-1	-0.968	-0.996	57.694	-0.058	-0.058	0.000	0.000	0.000	0.000
279	A	2238	SER	0	-0.146	-0.066	53.847	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	2239	GLY	0	-0.008	-0.007	54.315	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	2240	GLN	0	-0.083	-0.017	55.877	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	2241	ILE	0	0.000	0.005	56.998	0.000	0.000	0.000	0.000	0.000	0.000
283	A	2242	SER	0	0.023	0.005	60.551	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2243	TYR	0	-0.019	-0.043	62.915	0.001	0.001	0.000	0.000	0.000	0.000
285	A	2244	ASP	-1	-0.866	-0.955	65.071	-0.049	-0.049	0.000	0.000	0.000	0.000
286	A	2245	GLU	-1	-0.946	-0.960	66.401	-0.051	-0.051	0.000	0.000	0.000	0.000
287	A	2246	VAL	0	-0.050	-0.023	65.198	0.001	0.001	0.000	0.000	0.000	0.000
288	A	2247	GLY	0	-0.017	-0.023	68.172	0.002	0.002	0.000	0.000	0.000	0.000
289	A	2248	GLU	-1	-0.916	-0.944	70.887	-0.040	-0.040	0.000	0.000	0.000	0.000
290	A	2249	ARG	1	0.940	0.975	70.883	0.041	0.041	0.000	0.000	0.000	0.000
291	A	2250	ILE	0	-0.051	-0.031	71.123	0.001	0.001	0.000	0.000	0.000	0.000
292	A	2251	LYS	1	1.025	1.014	74.569	0.039	0.039	0.000	0.000	0.000	0.000
293	A	2252	ASP	-1	-0.890	-0.948	76.805	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	2253	PHE	0	-0.024	-0.033	76.470	0.001	0.001	0.000	0.000	0.000	0.000
295	A	2254	LEU	0	-0.046	-0.009	72.981	0.001	0.001	0.000	0.000	0.000	0.000
296	A	2255	GLN	0	-0.045	-0.043	77.279	0.000	0.000	0.000	0.000	0.000	0.000
297	A	2256	GLY	0	-0.037	0.004	80.643	0.001	0.001	0.000	0.000	0.000	0.000
298	A	2257	SER	0	-0.003	0.006	82.681	0.000	0.000	0.000	0.000	0.000	0.000
299	A	2258	SER	0	-0.006	0.006	84.564	0.000	0.000	0.000	0.000	0.000	0.000
300	A	2259	CYS	0	0.013	0.012	87.171	0.000	0.000	0.000	0.000	0.000	0.000
301	A	2260	ILE	0	0.052	0.015	90.487	0.000	0.000	0.000	0.000	0.000	0.000
302	A	2261	ALA	0	0.014	0.014	90.831	0.000	0.000	0.000	0.000	0.000	0.000
303	A	2262	GLY	0	-0.020	-0.029	92.901	0.000	0.000	0.000	0.000	0.000	0.000
304	A	2263	ILE	0	0.014	0.011	96.091	0.000	0.000	0.000	0.000	0.000	0.000
305	A	2264	TYR	0	0.021	0.017	96.957	0.000	0.000	0.000	0.000	0.000	0.000
306	A	2265	ASN	0	0.081	0.058	99.196	0.000	0.000	0.000	0.000	0.000	0.000
307	A	2266	GLU	-1	-0.891	-0.978	101.632	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	2267	THR	0	-0.074	-0.040	103.386	0.000	0.000	0.000	0.000	0.000	0.000
309	A	2268	THR	0	-0.060	-0.051	104.181	0.000	0.000	0.000	0.000	0.000	0.000
310	A	2269	LYS	1	0.877	0.958	100.276	0.024	0.024	0.000	0.000	0.000	0.000
311	A	2270	GLN	0	-0.016	-0.002	99.033	0.000	0.000	0.000	0.000	0.000	0.000
312	A	2271	LYS	1	0.936	0.974	91.186	0.029	0.029	0.000	0.000	0.000	0.000
313	A	2272	LEU	0	-0.021	0.002	97.137	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2273	GLY	0	0.083	0.033	96.655	0.000	0.000	0.000	0.000	0.000	0.000
315	A	2274	ILE	0	0.051	0.023	96.821	0.001	0.001	0.000	0.000	0.000	0.000
316	A	2275	TYR	0	0.002	-0.009	99.202	0.001	0.001	0.000	0.000	0.000	0.000
317	A	2276	GLU	-1	-0.853	-0.943	99.626	-0.023	-0.023	0.000	0.000	0.000	0.000
318	A	2277	ALA	0	0.030	0.018	101.840	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2278	MET	0	-0.019	0.013	103.623	0.001	0.001	0.000	0.000	0.000	0.000
320	A	2279	LYS	1	0.810	0.913	102.613	0.022	0.022	0.000	0.000	0.000	0.000
321	A	2280	ILE	0	-0.034	-0.007	104.553	0.000	0.000	0.000	0.000	0.000	0.000
322	A	2281	GLY	0	-0.001	0.008	108.135	0.000	0.000	0.000	0.000	0.000	0.000
323	A	2282	LEU	0	-0.056	-0.022	104.346	0.000	0.000	0.000	0.000	0.000	0.000
324	A	2283	VAL	0	0.023	0.013	103.568	0.000	0.000	0.000	0.000	0.000	0.000
325	A	2284	ARG	1	0.953	0.975	106.834	0.018	0.018	0.000	0.000	0.000	0.000
326	A	2285	PRO	0	0.078	0.003	106.629	0.000	0.000	0.000	0.000	0.000	0.000
327	A	2286	GLY	0	-0.041	-0.012	105.807	0.000	0.000	0.000	0.000	0.000	0.000
328	A	2287	THR	0	0.048	0.022	103.563	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2288	ALA	0	0.004	-0.006	102.217	0.000	0.000	0.000	0.000	0.000	0.000
330	A	2289	LEU	0	-0.030	-0.013	100.885	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2290	GLU	-1	-0.857	-0.944	100.100	-0.021	-0.021	0.000	0.000	0.000	0.000
332	A	2291	LEU	0	0.022	0.005	98.030	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	2292	LEU	0	-0.032	-0.010	96.370	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	2293	GLU	-1	-0.881	-0.954	95.310	-0.022	-0.022	0.000	0.000	0.000	0.000
335	A	2294	ALA	0	0.034	0.020	94.614	0.000	0.000	0.000	0.000	0.000	0.000
336	A	2295	GLN	0	-0.075	-0.054	91.766	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	2296	ALA	0	-0.006	-0.004	90.538	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	2297	ALA	0	0.001	0.008	90.501	0.000	0.000	0.000	0.000	0.000	0.000
339	A	2298	THR	0	-0.026	-0.032	88.032	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	2299	GLY	0	-0.004	0.002	85.951	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	2300	PHE	0	-0.061	-0.038	82.079	0.000	0.000	0.000	0.000	0.000	0.000
342	A	2301	ILE	0	0.032	0.017	88.189	0.000	0.000	0.000	0.000	0.000	0.000
343	A	2302	VAL	0	-0.013	-0.019	88.733	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	2303	ASP	-1	-0.849	-0.933	90.425	-0.027	-0.027	0.000	0.000	0.000	0.000
345	A	2304	PRO	0	-0.012	-0.008	90.701	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	2305	VAL	0	-0.045	-0.014	91.385	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	2306	SER	0	-0.020	-0.012	89.634	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	2307	ASN	0	0.016	0.023	84.153	0.000	0.000	0.000	0.000	0.000	0.000
349	A	2308	LEU	0	-0.026	-0.004	85.734	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	2309	ARG	1	0.900	0.938	83.805	0.033	0.033	0.000	0.000	0.000	0.000
351	A	2310	LEU	0	-0.016	-0.004	85.447	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	2311	PRO	0	0.051	0.035	85.927	0.000	0.000	0.000	0.000	0.000	0.000
353	A	2312	VAL	0	0.043	0.032	88.653	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2313	GLU	-1	-0.879	-0.964	90.746	-0.024	-0.024	0.000	0.000	0.000	0.000
355	A	2314	GLU	-1	-0.923	-0.973	87.314	-0.028	-0.028	0.000	0.000	0.000	0.000
356	A	2315	ALA	0	-0.018	0.000	90.752	0.000	0.000	0.000	0.000	0.000	0.000
357	A	2316	TYR	0	-0.038	-0.022	93.008	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2317	LYS	1	0.859	0.940	92.366	0.025	0.025	0.000	0.000	0.000	0.000
359	A	2318	ARG	1	0.935	0.968	87.936	0.029	0.029	0.000	0.000	0.000	0.000
360	A	2319	GLY	0	-0.006	0.012	94.634	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2320	LEU	0	0.012	0.012	92.179	0.000	0.000	0.000	0.000	0.000	0.000
362	A	2321	VAL	0	-0.006	0.000	96.234	0.000	0.000	0.000	0.000	0.000	0.000
363	A	2322	GLY	0	0.018	0.021	98.483	0.000	0.000	0.000	0.000	0.000	0.000
364	A	2323	ILE	0	0.003	-0.031	100.907	0.000	0.000	0.000	0.000	0.000	0.000
365	A	2324	GLU	-1	-0.938	-0.966	102.816	-0.019	-0.019	0.000	0.000	0.000	0.000
366	A	2325	PHE	0	-0.008	-0.012	100.710	0.000	0.000	0.000	0.000	0.000	0.000
367	A	2326	LYS	1	0.924	0.985	96.607	0.022	0.022	0.000	0.000	0.000	0.000
368	A	2327	GLU	-1	-0.929	-0.964	98.048	-0.020	-0.020	0.000	0.000	0.000	0.000
369	A	2328	LYS	1	0.989	0.979	98.776	0.019	0.019	0.000	0.000	0.000	0.000
370	A	2329	LEU	0	0.032	0.015	95.889	0.000	0.000	0.000	0.000	0.000	0.000
371	A	2330	LEU	0	-0.001	0.000	93.434	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	2331	SER	0	-0.030	-0.004	93.924	0.000	0.000	0.000	0.000	0.000	0.000
373	A	2332	ALA	0	0.052	0.017	94.730	0.000	0.000	0.000	0.000	0.000	0.000
374	A	2333	GLU	-1	-0.774	-0.881	89.201	-0.027	-0.027	0.000	0.000	0.000	0.000
375	A	2334	ARG	1	0.885	0.939	89.604	0.021	0.021	0.000	0.000	0.000	0.000
376	A	2335	ALA	0	-0.021	0.005	89.834	0.000	0.000	0.000	0.000	0.000	0.000
377	A	2336	VAL	0	-0.041	-0.017	85.725	0.000	0.000	0.000	0.000	0.000	0.000
378	A	2337	THR	0	-0.078	-0.040	84.811	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	2338	GLY	0	0.011	0.012	85.799	0.000	0.000	0.000	0.000	0.000	0.000
380	A	2339	TYR	0	-0.022	-0.009	87.909	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2340	ASN	0	-0.018	-0.018	90.548	0.000	0.000	0.000	0.000	0.000	0.000
382	A	2341	ASP	-1	-0.806	-0.901	91.399	-0.019	-0.019	0.000	0.000	0.000	0.000
383	A	2342	PRO	0	-0.042	-0.026	93.175	0.000	0.000	0.000	0.000	0.000	0.000
384	A	2343	GLU	-1	-0.916	-0.939	95.133	-0.017	-0.017	0.000	0.000	0.000	0.000
385	A	2344	THR	0	-0.103	-0.058	88.828	0.000	0.000	0.000	0.000	0.000	0.000
386	A	2345	GLY	0	-0.025	-0.007	90.061	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2346	ASN	0	-0.066	-0.032	85.806	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2347	ILE	0	0.007	-0.001	83.375	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2348	ILE	0	-0.016	0.001	86.474	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2349	SER	0	0.023	0.002	86.771	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2350	LEU	0	0.060	0.020	88.538	0.001	0.001	0.000	0.000	0.000	0.000
392	A	2351	PHE	0	0.031	0.027	90.060	0.001	0.001	0.000	0.000	0.000	0.000
393	A	2352	GLN	0	0.011	-0.007	87.517	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2353	ALA	0	0.016	0.005	92.007	0.001	0.001	0.000	0.000	0.000	0.000
395	A	2354	MET	0	-0.004	0.015	94.254	0.001	0.001	0.000	0.000	0.000	0.000
396	A	2355	ASN	0	-0.057	-0.041	93.488	0.001	0.001	0.000	0.000	0.000	0.000
397	A	2356	LYS	1	0.903	0.960	91.238	0.021	0.021	0.000	0.000	0.000	0.000
398	A	2357	GLU	-1	-0.943	-0.959	97.423	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	2358	LEU	0	-0.032	-0.005	94.702	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2359	ILE	0	-0.078	-0.037	96.115	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2360	GLU	-1	-0.853	-0.933	99.706	-0.017	-0.017	0.000	0.000	0.000	0.000
402	A	2361	LYS	1	0.947	0.967	100.217	0.018	0.018	0.000	0.000	0.000	0.000
403	A	2362	GLY	0	0.056	0.033	100.555	0.000	0.000	0.000	0.000	0.000	0.000
404	A	2363	HIS	0	-0.058	-0.032	97.731	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2364	GLY	0	0.054	0.015	96.960	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	2365	ILE	0	0.025	0.004	96.053	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	2366	ARG	1	0.941	0.986	96.560	0.020	0.020	0.000	0.000	0.000	0.000
408	A	2367	LEU	0	-0.014	-0.016	93.814	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	2368	LEU	0	-0.024	-0.010	91.320	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	2369	GLU	-1	-0.816	-0.920	91.541	-0.023	-0.023	0.000	0.000	0.000	0.000
411	A	2370	ALA	0	0.011	0.006	92.599	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2371	GLN	0	-0.029	-0.004	87.818	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	2372	ILE	0	-0.025	-0.011	87.529	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	2373	ALA	0	0.001	0.019	88.017	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	2374	THR	0	-0.044	-0.040	87.110	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	2375	GLY	0	0.045	0.029	83.605	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	2376	GLY	0	-0.023	-0.004	83.304	0.000	0.000	0.000	0.000	0.000	0.000
418	A	2377	ILE	0	0.017	0.009	85.046	0.000	0.000	0.000	0.000	0.000	0.000
419	A	2378	ILE	0	-0.007	0.000	83.620	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	2379	ASP	-1	-0.774	-0.904	79.655	-0.029	-0.029	0.000	0.000	0.000	0.000
421	A	2380	PRO	0	-0.024	-0.016	81.838	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	2381	LYS	1	0.879	0.946	78.057	0.029	0.029	0.000	0.000	0.000	0.000
423	A	2382	GLU	-1	-0.898	-0.945	75.065	-0.034	-0.034	0.000	0.000	0.000	0.000
424	A	2383	SER	0	-0.013	0.010	77.269	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	2384	HIS	1	0.863	0.926	76.008	0.033	0.033	0.000	0.000	0.000	0.000
426	A	2385	ARG	1	0.828	0.937	79.342	0.030	0.030	0.000	0.000	0.000	0.000
427	A	2386	LEU	0	-0.027	-0.022	78.657	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	2387	PRO	0	0.002	0.001	77.466	0.001	0.001	0.000	0.000	0.000	0.000
429	A	2388	VAL	0	0.035	0.010	80.742	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2389	ASP	-1	-0.875	-0.930	80.047	-0.027	-0.027	0.000	0.000	0.000	0.000
431	A	2390	ILE	0	-0.051	-0.026	76.601	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2391	ALA	0	-0.023	-0.020	80.292	0.000	0.000	0.000	0.000	0.000	0.000
433	A	2392	TYR	0	0.041	0.009	83.551	0.001	0.001	0.000	0.000	0.000	0.000
434	A	2393	LYS	1	0.932	0.978	76.184	0.029	0.029	0.000	0.000	0.000	0.000
435	A	2394	ARG	1	0.739	0.857	75.358	0.032	0.032	0.000	0.000	0.000	0.000
436	A	2395	GLY	0	0.033	0.040	82.393	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2396	TYR	0	-0.100	-0.063	81.590	0.001	0.001	0.000	0.000	0.000	0.000
438	A	2397	PHE	0	0.041	-0.011	86.791	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2398	ASN	0	0.008	0.002	88.774	0.000	0.000	0.000	0.000	0.000	0.000
440	A	2399	GLU	-1	-0.850	-0.920	88.353	-0.023	-0.023	0.000	0.000	0.000	0.000
441	A	2400	GLU	-1	-0.943	-0.972	90.432	-0.020	-0.020	0.000	0.000	0.000	0.000
442	A	2401	LEU	0	-0.069	-0.043	93.041	0.000	0.000	0.000	0.000	0.000	0.000
443	A	2402	SER	0	-0.019	-0.006	89.954	0.000	0.000	0.000	0.000	0.000	0.000
444	A	2403	GLU	-1	-0.876	-0.939	92.209	-0.021	-0.021	0.000	0.000	0.000	0.000
445	A	2404	ILE	0	-0.015	0.032	94.597	0.000	0.000	0.000	0.000	0.000	0.000
446	A	2405	LEU	0	-0.034	-0.023	93.456	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2406	SER	0	-0.141	-0.069	93.466	0.000	0.000	0.000	0.000	0.000	0.000
448	A	2407	ASP	-1	-0.913	-0.960	94.925	-0.020	-0.020	0.000	0.000	0.000	0.000
449	A	2408	PRO	0	-0.063	-0.037	98.361	0.000	0.000	0.000	0.000	0.000	0.000
450	A	2409	SER	0	0.013	0.008	100.906	0.000	0.000	0.000	0.000	0.000	0.000
451	A	2410	ASP	-1	-1.001	-1.008	103.522	-0.017	-0.017	0.000	0.000	0.000	0.000
452	A	2411	ASP	-1	-0.884	-0.943	103.476	-0.018	-0.018	0.000	0.000	0.000	0.000
453	A	2412	THR	0	-0.058	-0.032	99.533	0.000	0.000	0.000	0.000	0.000	0.000
454	A	2413	LYS	1	0.903	0.978	100.815	0.019	0.019	0.000	0.000	0.000	0.000
455	A	2414	GLY	0	-0.016	-0.008	101.812	0.000	0.000	0.000	0.000	0.000	0.000
456	A	2415	PHE	0	-0.046	-0.012	97.213	0.000	0.000	0.000	0.000	0.000	0.000
457	A	2416	PHE	0	-0.009	0.000	102.401	0.000	0.000	0.000	0.000	0.000	0.000
458	A	2417	ASP	-1	-0.755	-0.874	103.607	-0.022	-0.022	0.000	0.000	0.000	0.000
459	A	2418	PRO	0	-0.076	-0.039	103.811	0.000	0.000	0.000	0.000	0.000	0.000
460	A	2419	ASN	0	-0.046	-0.039	103.828	0.001	0.001	0.000	0.000	0.000	0.000
461	A	2420	THR	0	-0.039	-0.027	106.341	0.000	0.000	0.000	0.000	0.000	0.000
462	A	2421	GLU	-1	-0.980	-0.982	108.599	-0.017	-0.017	0.000	0.000	0.000	0.000
463	A	2422	GLU	-1	-0.856	-0.929	106.227	-0.019	-0.019	0.000	0.000	0.000	0.000
464	A	2423	ASN	0	-0.054	-0.037	106.055	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2424	LEU	0	-0.034	-0.017	101.515	0.000	0.000	0.000	0.000	0.000	0.000
466	A	2425	THR	0	0.081	0.029	97.830	0.000	0.000	0.000	0.000	0.000	0.000
467	A	2426	TYR	0	0.031	0.013	92.313	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	2427	LEU	0	0.000	-0.004	91.867	0.000	0.000	0.000	0.000	0.000	0.000
469	A	2428	GLN	0	0.072	0.038	95.027	0.000	0.000	0.000	0.000	0.000	0.000
470	A	2429	LEU	0	0.010	0.012	98.212	0.000	0.000	0.000	0.000	0.000	0.000
471	A	2430	LYS	1	0.798	0.867	89.017	0.028	0.028	0.000	0.000	0.000	0.000
472	A	2431	GLU	-1	-0.950	-0.974	93.761	-0.025	-0.025	0.000	0.000	0.000	0.000
473	A	2432	ARG	1	0.746	0.882	95.297	0.021	0.021	0.000	0.000	0.000	0.000
474	A	2433	CYS	0	-0.098	-0.026	94.270	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2434	ILE	0	0.005	0.003	93.696	0.000	0.000	0.000	0.000	0.000	0.000
476	A	2435	LYS	1	0.958	0.982	83.800	0.032	0.032	0.000	0.000	0.000	0.000
477	A	2436	ASP	-1	-0.852	-0.913	89.774	-0.029	-0.029	0.000	0.000	0.000	0.000
478	A	2437	GLU	-1	-0.961	-0.988	85.746	-0.033	-0.033	0.000	0.000	0.000	0.000
479	A	2438	GLU	-1	-0.884	-0.949	84.308	-0.032	-0.032	0.000	0.000	0.000	0.000
480	A	2439	THR	0	-0.097	-0.053	84.564	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2440	GLY	0	-0.073	-0.053	84.769	0.000	0.000	0.000	0.000	0.000	0.000
482	A	2441	LEU	0	-0.047	-0.024	85.781	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2442	CYM	-1	-0.796	-0.871	88.889	-0.028	-0.028	0.000	0.000	0.000	0.000
484	A	2443	LEU	0	-0.089	-0.044	91.806	0.001	0.001	0.000	0.000	0.000	0.000
485	A	2444	LEU	0	0.088	0.028	95.161	0.000	0.000	0.000	0.000	0.000	0.000
486	A	2445	PRO	0	-0.018	0.001	98.095	0.000	0.000	0.000	0.000	0.000	0.000
487	A	2446	LEU	0	0.039	0.037	100.765	0.000	0.000	0.000	0.000	0.000	0.000
488	A	2447	LYS	1	0.964	0.990	104.236	0.021	0.021	0.000	0.000	0.000	0.000
489	A	2448	GLU	-1	-0.958	-0.968	107.370	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1960:THR)