FMO DATABASE

FMODB ID: QVQ9Y

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	OptHSide
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	-8031854.027094
FMO2-HF: Nuclear repulsion	7843305.169187
FMO2-HF: Total energy	-188548.857907
FMO2-MP2: Total energy	-189103.040019

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.
-10.152	-4.453	3.895	-4.631	-4.964	-0.024

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 : -0.028 / q_NPA : -0.017

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	-0.750	-0.843	3.523	-2.807	0.091	-0.009	-1.544	-1.345	0.006
4	A	1963	THR	0	0.034	0.002	4.061	0.097	0.221	-0.001	-0.014	-0.109	0.000
5	A	1964	SER	0	-0.072	-0.062	6.620	0.306	0.306	0.000	0.000	0.000	0.000
6	A	1965	LYS	1	0.843	0.900	9.273	0.940	0.940	0.000	0.000	0.000	0.000
7	A	1966	LEU	0	-0.040	0.011	6.584	0.048	0.048	0.000	0.000	0.000	0.000
8	A	1967	VAL	0	-0.057	-0.038	10.815	0.166	0.166	0.000	0.000	0.000	0.000
9	A	1968	PHE	0	0.012	-0.001	13.006	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	1969	ASP	-1	-0.845	-0.898	17.621	-0.271	-0.271	0.000	0.000	0.000	0.000
11	A	1970	GLY	0	0.048	0.035	21.286	0.007	0.007	0.000	0.000	0.000	0.000
12	A	1971	LEU	0	-0.040	-0.014	23.384	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	1972	ARG	1	0.772	0.859	26.360	0.096	0.096	0.000	0.000	0.000	0.000
14	A	1973	LYS	1	0.891	0.949	22.945	0.071	0.071	0.000	0.000	0.000	0.000
15	A	1974	LYS	1	0.882	0.919	18.433	0.305	0.305	0.000	0.000	0.000	0.000
16	A	1975	VAL	0	-0.033	-0.012	17.589	0.030	0.030	0.000	0.000	0.000	0.000
17	A	1976	THR	0	0.029	0.002	13.210	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	1977	ALA	0	0.088	0.024	10.324	0.037	0.037	0.000	0.000	0.000	0.000
19	A	1978	MET	0	-0.006	-0.007	7.989	0.066	0.066	0.000	0.000	0.000	0.000
20	A	1979	GLN	0	0.048	0.033	12.909	0.016	0.016	0.000	0.000	0.000	0.000
21	A	1980	LEU	0	0.044	0.036	14.973	0.022	0.022	0.000	0.000	0.000	0.000
22	A	1981	TYR	0	-0.043	-0.014	13.387	0.035	0.035	0.000	0.000	0.000	0.000
23	A	1982	GLU	-1	-0.851	-0.902	15.481	0.054	0.054	0.000	0.000	0.000	0.000
24	A	1983	CYS	0	-0.055	-0.021	18.002	0.004	0.004	0.000	0.000	0.000	0.000
25	A	1984	GLN	0	-0.064	-0.031	19.054	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	1985	LEU	0	-0.007	0.003	18.899	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	1986	ILE	0	-0.018	0.000	12.786	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	1987	ASP	-1	-0.731	-0.845	15.599	0.007	0.007	0.000	0.000	0.000	0.000
29	A	1988	LYS	1	0.908	0.927	9.491	-0.557	-0.557	0.000	0.000	0.000	0.000
30	A	1989	THR	0	-0.069	-0.061	11.265	0.051	0.051	0.000	0.000	0.000	0.000
31	A	1990	THR	0	-0.029	-0.044	11.231	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	1991	LEU	0	0.024	0.020	8.678	-0.120	-0.120	0.000	0.000	0.000	0.000
33	A	1992	ASP	-1	-0.799	-0.882	6.621	0.595	0.595	0.000	0.000	0.000	0.000
34	A	1993	LYS	1	0.883	0.936	6.060	0.108	0.108	0.000	0.000	0.000	0.000
35	A	1994	LEU	0	0.052	0.046	7.563	-0.288	-0.288	0.000	0.000	0.000	0.000
36	A	1995	LEU	0	-0.015	-0.004	2.931	-1.032	-0.531	0.068	-0.149	-0.420	0.000
37	A	1996	LYS	1	0.803	0.890	2.317	-5.898	-3.754	3.838	-2.903	-3.080	-0.030
38	A	1997	GLY	0	0.066	0.035	3.829	-1.393	-1.361	-0.001	-0.021	-0.010	0.000
39	A	1998	LYS	1	0.847	0.926	6.496	0.464	0.464	0.000	0.000	0.000	0.000
40	A	1999	LYS	1	0.834	0.916	9.168	0.545	0.545	0.000	0.000	0.000	0.000
41	A	2000	SER	0	0.021	-0.015	9.717	-0.286	-0.286	0.000	0.000	0.000	0.000
42	A	2001	VAL	0	0.004	-0.007	11.033	0.107	0.107	0.000	0.000	0.000	0.000
43	A	2002	GLU	-1	-0.828	-0.906	13.253	-0.689	-0.689	0.000	0.000	0.000	0.000
44	A	2003	GLU	-1	-0.871	-0.939	14.167	-0.574	-0.574	0.000	0.000	0.000	0.000
45	A	2004	VAL	0	-0.028	-0.011	13.134	0.064	0.064	0.000	0.000	0.000	0.000
46	A	2005	ALA	0	0.021	0.010	16.188	0.063	0.063	0.000	0.000	0.000	0.000
47	A	2006	SER	0	-0.021	0.001	18.601	0.044	0.044	0.000	0.000	0.000	0.000
48	A	2007	GLU	-1	-0.871	-0.921	17.894	-0.273	-0.273	0.000	0.000	0.000	0.000
49	A	2008	ILE	0	-0.028	-0.011	17.753	0.031	0.031	0.000	0.000	0.000	0.000
50	A	2009	GLN	0	0.028	-0.003	21.804	0.021	0.021	0.000	0.000	0.000	0.000
51	A	2010	PRO	0	-0.010	-0.002	24.331	0.007	0.007	0.000	0.000	0.000	0.000
52	A	2011	PHE	0	0.015	-0.006	22.883	0.014	0.014	0.000	0.000	0.000	0.000
53	A	2012	LEU	0	0.005	0.013	19.332	0.006	0.006	0.000	0.000	0.000	0.000
54	A	2013	ARG	1	0.864	0.914	23.562	0.184	0.184	0.000	0.000	0.000	0.000
55	A	2014	GLY	0	0.021	0.028	26.875	0.009	0.009	0.000	0.000	0.000	0.000
56	A	2015	ALA	0	-0.056	-0.041	29.401	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	2016	GLY	0	0.002	0.012	31.049	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	2017	SER	0	-0.048	-0.024	33.867	0.005	0.005	0.000	0.000	0.000	0.000
59	A	2018	ILE	0	0.004	-0.011	37.081	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	2019	ALA	0	-0.002	0.016	38.607	0.002	0.002	0.000	0.000	0.000	0.000
61	A	2020	GLY	0	0.019	-0.008	40.452	0.001	0.001	0.000	0.000	0.000	0.000
62	A	2021	ALA	0	-0.021	0.009	44.175	0.001	0.001	0.000	0.000	0.000	0.000
63	A	2022	SER	0	-0.019	-0.017	46.308	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	2023	ALA	0	0.002	0.009	48.321	0.001	0.001	0.000	0.000	0.000	0.000
65	A	2024	SER	0	-0.014	0.005	51.317	0.002	0.002	0.000	0.000	0.000	0.000
66	A	2025	PRO	0	0.024	-0.012	48.302	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	2026	LYS	1	0.871	0.944	47.160	0.074	0.074	0.000	0.000	0.000	0.000
68	A	2027	GLU	-1	-0.881	-0.923	47.252	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	2028	LYS	1	0.828	0.896	41.399	0.101	0.101	0.000	0.000	0.000	0.000
70	A	2029	TYR	0	-0.011	-0.024	47.533	0.003	0.003	0.000	0.000	0.000	0.000
71	A	2030	SER	0	0.052	0.000	45.374	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	2031	LEU	0	0.026	-0.004	43.773	0.003	0.003	0.000	0.000	0.000	0.000
73	A	2032	VAL	0	0.069	0.045	47.447	0.003	0.003	0.000	0.000	0.000	0.000
74	A	2033	GLU	-1	-0.828	-0.876	47.980	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	2034	ALA	0	0.017	-0.006	50.403	0.002	0.002	0.000	0.000	0.000	0.000
76	A	2035	LYS	1	0.879	0.983	51.698	0.047	0.047	0.000	0.000	0.000	0.000
77	A	2036	ARG	1	0.912	0.952	50.581	0.056	0.056	0.000	0.000	0.000	0.000
78	A	2037	LYS	1	0.852	0.946	52.999	0.056	0.056	0.000	0.000	0.000	0.000
79	A	2038	LYS	1	0.921	0.959	56.793	0.037	0.037	0.000	0.000	0.000	0.000
80	A	2039	LEU	0	-0.007	0.001	53.104	0.000	0.000	0.000	0.000	0.000	0.000
81	A	2040	ILE	0	-0.041	-0.019	49.257	0.000	0.000	0.000	0.000	0.000	0.000
82	A	2041	SER	0	0.011	0.030	53.453	0.000	0.000	0.000	0.000	0.000	0.000
83	A	2042	PRO	0	0.044	-0.001	52.982	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	2043	GLU	-1	-0.758	-0.872	52.355	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	2044	SER	0	0.010	-0.012	50.046	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	2045	THR	0	-0.024	-0.035	48.436	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	2046	VAL	0	0.024	0.030	47.371	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	2047	MET	0	-0.003	0.010	46.032	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	2048	LEU	0	-0.011	-0.013	43.931	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	2049	LEU	0	0.011	0.008	42.512	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	2050	GLU	-1	-0.782	-0.879	41.664	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	2051	ALA	0	-0.004	-0.005	39.783	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	2052	GLN	0	-0.029	0.003	37.899	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	2053	ALA	0	0.016	0.018	36.597	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	2054	ALA	0	0.014	0.017	36.143	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	2055	THR	0	-0.032	-0.044	33.388	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	2056	GLY	0	-0.007	-0.018	31.781	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	2057	GLY	0	-0.054	-0.021	32.764	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	2058	ILE	0	0.012	0.014	35.728	0.000	0.000	0.000	0.000	0.000	0.000
100	A	2059	ILE	0	-0.007	-0.013	35.834	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	2060	ASP	-1	-0.791	-0.879	38.558	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	2061	PRO	0	0.032	-0.005	39.530	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	2062	HIS	0	-0.065	-0.044	41.098	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	2063	ARG	1	0.813	0.885	37.126	0.115	0.115	0.000	0.000	0.000	0.000
105	A	2064	ASN	0	-0.055	-0.012	34.066	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	2065	GLU	-1	-0.712	-0.823	34.332	-0.133	-0.133	0.000	0.000	0.000	0.000
107	A	2066	LYS	1	0.913	0.956	30.998	0.134	0.134	0.000	0.000	0.000	0.000
108	A	2067	LEU	0	-0.035	-0.004	33.940	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	2068	THR	0	0.044	0.019	34.197	0.002	0.002	0.000	0.000	0.000	0.000
110	A	2069	VAL	0	0.051	0.018	36.631	0.000	0.000	0.000	0.000	0.000	0.000
111	A	2070	ASP	-1	-0.864	-0.911	38.828	-0.060	-0.060	0.000	0.000	0.000	0.000
112	A	2071	SER	0	-0.037	-0.031	37.404	0.000	0.000	0.000	0.000	0.000	0.000
113	A	2072	ALA	0	-0.034	-0.016	40.060	0.000	0.000	0.000	0.000	0.000	0.000
114	A	2073	ILE	0	-0.021	-0.014	42.017	0.002	0.002	0.000	0.000	0.000	0.000
115	A	2074	ALA	0	-0.019	0.001	42.727	0.002	0.002	0.000	0.000	0.000	0.000
116	A	2075	ARG	1	0.756	0.864	37.611	0.100	0.100	0.000	0.000	0.000	0.000
117	A	2076	ASP	-1	-0.927	-0.944	44.991	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	2077	LEU	0	-0.052	-0.047	42.735	0.001	0.001	0.000	0.000	0.000	0.000
119	A	2078	ILE	0	-0.038	-0.025	42.990	0.001	0.001	0.000	0.000	0.000	0.000
120	A	2079	ASP	-1	-0.830	-0.911	47.053	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	2080	PHE	0	-0.015	-0.029	49.661	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	2081	ASP	-1	-0.887	-0.943	51.598	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	2082	ASP	-1	-0.917	-0.964	48.906	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	2083	ARG	1	0.912	0.963	46.962	0.044	0.044	0.000	0.000	0.000	0.000
125	A	2084	GLN	0	0.025	-0.002	45.926	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	2085	GLN	0	-0.032	-0.022	45.926	0.002	0.002	0.000	0.000	0.000	0.000
127	A	2086	ILE	0	-0.001	-0.008	41.870	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	2087	TYR	0	-0.021	-0.031	40.880	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	2088	ALA	0	-0.023	-0.001	40.567	0.000	0.000	0.000	0.000	0.000	0.000
130	A	2089	ALA	0	0.012	-0.002	40.219	0.001	0.001	0.000	0.000	0.000	0.000
131	A	2090	GLU	-1	-0.736	-0.864	36.080	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	2091	LYS	1	0.820	0.905	35.657	0.029	0.029	0.000	0.000	0.000	0.000
133	A	2092	ALA	0	-0.025	-0.005	35.456	0.003	0.003	0.000	0.000	0.000	0.000
134	A	2093	ILE	0	-0.057	-0.015	30.028	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	2094	THR	0	-0.048	-0.027	30.731	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	2095	GLY	0	0.004	0.015	31.812	0.003	0.003	0.000	0.000	0.000	0.000
137	A	2096	PHE	0	-0.025	-0.038	33.764	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	2097	ASP	-1	-0.849	-0.916	36.028	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	2098	ASP	-1	-0.819	-0.923	37.508	0.009	0.009	0.000	0.000	0.000	0.000
140	A	2099	PRO	0	-0.030	-0.014	39.349	0.003	0.003	0.000	0.000	0.000	0.000
141	A	2100	PHE	0	-0.044	-0.009	41.654	0.003	0.003	0.000	0.000	0.000	0.000
142	A	2101	SER	0	-0.008	0.000	37.208	0.005	0.005	0.000	0.000	0.000	0.000
143	A	2102	GLY	0	0.017	0.013	36.947	0.004	0.004	0.000	0.000	0.000	0.000
144	A	2103	LYS	1	0.859	0.929	32.666	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	2104	THR	0	0.020	0.010	31.086	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	2105	VAL	0	-0.026	-0.007	32.109	0.000	0.000	0.000	0.000	0.000	0.000
147	A	2106	SER	0	0.061	0.029	32.281	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	2107	VAL	0	0.069	0.029	34.081	0.003	0.003	0.000	0.000	0.000	0.000
149	A	2108	SER	0	0.000	-0.016	35.140	0.001	0.001	0.000	0.000	0.000	0.000
150	A	2109	GLU	-1	-0.861	-0.942	34.342	0.013	0.013	0.000	0.000	0.000	0.000
151	A	2110	ALA	0	0.004	0.017	37.981	0.003	0.003	0.000	0.000	0.000	0.000
152	A	2111	ILE	0	-0.006	0.009	39.893	0.001	0.001	0.000	0.000	0.000	0.000
153	A	2112	LYS	1	0.803	0.903	40.459	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	2113	LYS	1	0.831	0.931	37.669	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	2114	ASN	0	-0.050	-0.023	43.002	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	2115	LEU	0	-0.021	-0.011	40.073	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	2116	ILE	0	-0.025	-0.008	41.295	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	2117	ASP	-1	-0.786	-0.851	44.326	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	2118	ARG	1	0.940	0.934	45.419	0.008	0.008	0.000	0.000	0.000	0.000
160	A	2119	GLU	-1	-0.879	-0.928	45.499	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	2120	THR	0	0.003	-0.042	43.473	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	2121	GLY	0	0.021	0.004	41.616	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	2122	MET	0	-0.039	-0.019	40.905	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	2123	ARG	1	0.824	0.894	41.963	0.029	0.029	0.000	0.000	0.000	0.000
165	A	2124	LEU	0	-0.022	-0.002	38.355	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	2125	LEU	0	0.010	0.003	36.075	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	2126	GLU	-1	-0.758	-0.876	37.202	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	2127	ALA	0	-0.011	-0.010	38.449	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	2128	GLN	0	-0.036	-0.015	33.393	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	2129	ILE	0	0.031	0.016	33.444	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	2130	ALA	0	-0.041	-0.010	34.355	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	2131	SER	0	-0.084	-0.061	32.908	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	2132	GLY	0	0.030	0.015	29.894	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	2133	GLY	0	-0.047	-0.019	30.170	0.005	0.005	0.000	0.000	0.000	0.000
175	A	2134	VAL	0	-0.008	-0.014	30.170	0.000	0.000	0.000	0.000	0.000	0.000
176	A	2135	VAL	0	0.007	0.017	28.806	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	2136	ASP	-1	-0.810	-0.900	25.074	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	2137	PRO	0	0.028	-0.002	26.717	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	2138	VAL	0	-0.012	0.012	24.963	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	2139	ASN	0	-0.022	-0.024	21.410	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	2140	SER	0	-0.049	-0.022	22.928	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	2141	VAL	0	0.029	0.022	21.369	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	2142	PHE	0	-0.009	0.013	24.749	0.017	0.017	0.000	0.000	0.000	0.000
184	A	2143	LEU	0	0.030	0.008	23.727	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	2144	PRO	0	0.039	0.027	25.204	0.002	0.002	0.000	0.000	0.000	0.000
186	A	2145	LYS	1	0.961	0.963	28.084	0.036	0.036	0.000	0.000	0.000	0.000
187	A	2146	ASP	-1	-0.918	-0.958	27.774	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	2147	VAL	0	0.059	0.025	24.148	0.009	0.009	0.000	0.000	0.000	0.000
189	A	2148	ALA	0	-0.006	0.001	27.572	0.007	0.007	0.000	0.000	0.000	0.000
190	A	2149	LEU	0	-0.039	-0.024	29.543	0.005	0.005	0.000	0.000	0.000	0.000
191	A	2150	ALA	0	-0.065	-0.019	28.325	0.005	0.005	0.000	0.000	0.000	0.000
192	A	2151	ARG	1	0.818	0.886	22.051	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	2152	GLY	0	-0.009	0.002	29.241	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2153	LEU	0	-0.013	0.011	28.068	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	2154	ILE	0	-0.007	-0.017	31.627	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	2155	ASP	-1	-0.760	-0.884	34.839	0.011	0.011	0.000	0.000	0.000	0.000
197	A	2156	ARG	1	0.961	0.974	34.635	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	2157	ASP	-1	-0.864	-0.940	39.113	0.007	0.007	0.000	0.000	0.000	0.000
199	A	2158	LEU	0	-0.027	-0.009	39.783	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	2159	TYR	0	0.062	0.045	37.109	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	2160	ARG	1	0.942	0.979	39.799	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	2161	SER	0	-0.020	0.004	42.756	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	2162	LEU	0	0.003	0.007	39.219	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	2163	ASN	0	-0.097	-0.072	39.437	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	2164	ASP	-1	-0.771	-0.853	43.537	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	2165	PRO	0	-0.074	-0.046	47.287	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	2166	ARG	1	0.785	0.860	49.413	0.009	0.009	0.000	0.000	0.000	0.000
208	A	2167	ASP	-1	-0.859	-0.907	48.325	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	2168	SER	0	0.011	-0.014	46.453	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	2169	GLN	0	-0.004	0.038	44.641	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	2170	LYS	1	0.860	0.932	45.036	0.023	0.023	0.000	0.000	0.000	0.000
212	A	2171	ASN	0	-0.072	-0.063	44.460	0.004	0.004	0.000	0.000	0.000	0.000
213	A	2172	PHE	0	0.023	0.023	42.161	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	2173	VAL	0	0.013	0.004	47.865	0.002	0.002	0.000	0.000	0.000	0.000
215	A	2174	ASP	-1	-0.808	-0.877	50.343	-0.041	-0.041	0.000	0.000	0.000	0.000
216	A	2175	PRO	0	0.019	0.013	50.048	0.001	0.001	0.000	0.000	0.000	0.000
217	A	2176	VAL	0	0.015	0.019	52.783	0.001	0.001	0.000	0.000	0.000	0.000
218	A	2177	THR	0	-0.043	-0.038	56.041	0.002	0.002	0.000	0.000	0.000	0.000
219	A	2178	LYS	1	0.918	0.930	56.013	0.029	0.029	0.000	0.000	0.000	0.000
220	A	2179	LYS	1	0.941	0.987	54.111	0.028	0.028	0.000	0.000	0.000	0.000
221	A	2180	LYS	1	0.964	0.979	50.441	0.022	0.022	0.000	0.000	0.000	0.000
222	A	2181	VAL	0	-0.060	-0.044	48.493	0.001	0.001	0.000	0.000	0.000	0.000
223	A	2182	SER	0	0.048	0.019	44.456	0.000	0.000	0.000	0.000	0.000	0.000
224	A	2183	TYR	0	0.045	0.007	38.737	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	2184	VAL	0	-0.004	-0.011	39.756	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	2185	GLN	0	0.033	0.017	42.141	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	2186	LEU	0	-0.024	-0.003	44.757	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	2187	LYS	1	0.902	0.947	35.885	0.075	0.075	0.000	0.000	0.000	0.000
229	A	2188	GLU	-1	-0.933	-0.957	42.449	-0.051	-0.051	0.000	0.000	0.000	0.000
230	A	2189	ARG	1	0.818	0.901	44.211	0.045	0.045	0.000	0.000	0.000	0.000
231	A	2190	CYS	0	-0.079	-0.020	42.502	0.000	0.000	0.000	0.000	0.000	0.000
232	A	2191	ARG	1	0.946	0.974	43.651	0.064	0.064	0.000	0.000	0.000	0.000
233	A	2192	ILE	0	0.026	0.010	37.159	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	2193	GLU	-1	-0.844	-0.880	39.587	-0.103	-0.103	0.000	0.000	0.000	0.000
235	A	2194	PRO	0	0.009	-0.009	38.274	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	2195	HIS	0	0.000	0.005	37.029	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	2196	THR	0	-0.023	-0.028	35.568	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	2197	GLY	0	0.025	0.025	34.524	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	2198	LEU	0	-0.052	-0.018	35.543	0.003	0.003	0.000	0.000	0.000	0.000
240	A	2199	LEU	0	0.004	0.001	37.587	0.003	0.003	0.000	0.000	0.000	0.000
241	A	2200	LEU	0	-0.016	-0.014	39.625	0.004	0.004	0.000	0.000	0.000	0.000
242	A	2201	LEU	0	0.048	0.004	43.282	0.002	0.002	0.000	0.000	0.000	0.000
243	A	2202	SER	0	-0.001	-0.006	46.112	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	2203	VAL	0	-0.050	-0.016	48.990	0.003	0.003	0.000	0.000	0.000	0.000
245	A	2204	GLN	0	-0.003	-0.015	52.142	0.000	0.000	0.000	0.000	0.000	0.000
246	A	2205	LYS	1	0.976	0.977	55.683	0.050	0.050	0.000	0.000	0.000	0.000
247	A	2206	ARG	1	0.901	0.951	57.459	0.039	0.039	0.000	0.000	0.000	0.000
248	A	2207	SER	0	-0.050	-0.027	60.424	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	2208	MET	0	0.040	0.042	60.940	0.000	0.000	0.000	0.000	0.000	0.000
250	A	2209	SER	0	-0.029	-0.022	64.462	0.001	0.001	0.000	0.000	0.000	0.000
251	A	2210	PHE	0	0.044	0.036	66.951	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	2211	GLN	0	0.023	0.018	70.992	0.000	0.000	0.000	0.000	0.000	0.000
253	A	2212	GLY	0	0.040	0.029	74.209	0.000	0.000	0.000	0.000	0.000	0.000
254	A	2213	ILE	0	-0.009	-0.006	77.119	0.000	0.000	0.000	0.000	0.000	0.000
255	A	2214	ARG	1	0.773	0.864	80.163	0.023	0.023	0.000	0.000	0.000	0.000
256	A	2215	GLN	0	-0.040	-0.012	76.236	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	2216	PRO	0	0.008	0.003	71.663	0.000	0.000	0.000	0.000	0.000	0.000
258	A	2217	VAL	0	0.015	0.023	72.609	0.001	0.001	0.000	0.000	0.000	0.000
259	A	2218	THR	0	-0.013	-0.016	67.810	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	2219	VAL	0	0.072	0.018	64.011	0.001	0.001	0.000	0.000	0.000	0.000
261	A	2220	THR	0	-0.041	-0.033	64.893	0.000	0.000	0.000	0.000	0.000	0.000
262	A	2221	GLU	-1	-0.716	-0.823	67.328	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	2222	LEU	0	0.039	0.020	69.671	0.001	0.001	0.000	0.000	0.000	0.000
264	A	2223	VAL	0	-0.085	-0.029	66.198	0.001	0.001	0.000	0.000	0.000	0.000
265	A	2224	ASP	-1	-0.930	-0.955	69.546	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	2225	SER	0	-0.051	-0.031	71.773	0.001	0.001	0.000	0.000	0.000	0.000
267	A	2226	GLY	0	0.001	0.006	72.605	0.001	0.001	0.000	0.000	0.000	0.000
268	A	2227	ILE	0	-0.031	-0.013	72.748	0.000	0.000	0.000	0.000	0.000	0.000
269	A	2228	LEU	0	0.000	0.003	67.515	0.000	0.000	0.000	0.000	0.000	0.000
270	A	2229	ARG	1	0.915	0.953	66.947	0.026	0.026	0.000	0.000	0.000	0.000
271	A	2230	PRO	0	0.092	0.031	63.795	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	2231	SER	0	-0.047	-0.024	61.476	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	2232	THR	0	0.022	0.002	61.265	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	2233	VAL	0	0.032	0.028	62.266	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2234	ASN	0	0.014	-0.004	57.550	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	2235	GLU	-1	-0.857	-0.917	57.393	-0.042	-0.042	0.000	0.000	0.000	0.000
277	A	2236	LEU	0	0.018	0.012	58.519	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	2237	GLU	-1	-0.896	-0.962	57.765	-0.044	-0.044	0.000	0.000	0.000	0.000
279	A	2238	SER	0	-0.139	-0.062	53.806	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	2239	GLY	0	-0.003	-0.006	54.325	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	2240	GLN	0	-0.106	-0.035	55.726	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	2241	ILE	0	-0.005	0.005	57.006	0.000	0.000	0.000	0.000	0.000	0.000
283	A	2242	SER	0	-0.014	-0.022	60.559	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2243	TYR	0	-0.013	-0.044	62.923	0.001	0.001	0.000	0.000	0.000	0.000
285	A	2244	ASP	-1	-0.889	-0.962	65.080	-0.038	-0.038	0.000	0.000	0.000	0.000
286	A	2245	GLU	-1	-0.901	-0.926	65.037	-0.038	-0.038	0.000	0.000	0.000	0.000
287	A	2246	VAL	0	-0.031	-0.019	65.037	0.001	0.001	0.000	0.000	0.000	0.000
288	A	2247	GLY	0	-0.012	-0.016	68.181	0.001	0.001	0.000	0.000	0.000	0.000
289	A	2248	GLU	-1	-0.828	-0.887	70.890	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	2249	ARG	1	0.948	0.978	70.975	0.029	0.029	0.000	0.000	0.000	0.000
291	A	2250	ILE	0	-0.051	-0.030	71.423	0.001	0.001	0.000	0.000	0.000	0.000
292	A	2251	LYS	1	0.908	0.943	74.579	0.029	0.029	0.000	0.000	0.000	0.000
293	A	2252	ASP	-1	-0.825	-0.892	76.815	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	2253	PHE	0	-0.023	-0.023	76.473	0.001	0.001	0.000	0.000	0.000	0.000
295	A	2254	LEU	0	-0.049	-0.010	72.944	0.000	0.000	0.000	0.000	0.000	0.000
296	A	2255	GLN	0	-0.040	-0.046	77.292	0.000	0.000	0.000	0.000	0.000	0.000
297	A	2256	GLY	0	-0.051	-0.004	80.656	0.000	0.000	0.000	0.000	0.000	0.000
298	A	2257	SER	0	-0.032	-0.044	82.692	0.000	0.000	0.000	0.000	0.000	0.000
299	A	2258	SER	0	-0.105	-0.099	84.574	0.000	0.000	0.000	0.000	0.000	0.000
300	A	2259	CYS	0	0.029	0.017	87.180	0.000	0.000	0.000	0.000	0.000	0.000
301	A	2260	ILE	0	0.056	0.022	90.498	0.000	0.000	0.000	0.000	0.000	0.000
302	A	2261	ALA	0	0.017	0.013	90.853	0.000	0.000	0.000	0.000	0.000	0.000
303	A	2262	GLY	0	-0.018	-0.030	92.911	0.000	0.000	0.000	0.000	0.000	0.000
304	A	2263	ILE	0	0.004	0.010	96.100	0.000	0.000	0.000	0.000	0.000	0.000
305	A	2264	TYR	0	0.032	0.019	96.840	0.000	0.000	0.000	0.000	0.000	0.000
306	A	2265	ASN	0	0.068	0.047	99.202	0.000	0.000	0.000	0.000	0.000	0.000
307	A	2266	GLU	-1	-0.825	-0.928	101.697	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	2267	THR	0	-0.028	-0.019	103.390	0.000	0.000	0.000	0.000	0.000	0.000
309	A	2268	THR	0	-0.054	-0.043	104.304	0.000	0.000	0.000	0.000	0.000	0.000
310	A	2269	LYS	1	0.806	0.926	100.260	0.017	0.017	0.000	0.000	0.000	0.000
311	A	2270	GLN	0	-0.007	0.006	99.040	0.000	0.000	0.000	0.000	0.000	0.000
312	A	2271	LYS	1	0.822	0.908	90.645	0.023	0.023	0.000	0.000	0.000	0.000
313	A	2272	LEU	0	-0.019	-0.002	97.144	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2273	GLY	0	0.084	0.036	96.663	0.000	0.000	0.000	0.000	0.000	0.000
315	A	2274	ILE	0	0.044	0.018	96.864	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2275	TYR	0	0.005	-0.004	99.213	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2276	GLU	-1	-0.810	-0.900	99.374	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	2277	ALA	0	0.025	0.013	101.860	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2278	MET	0	-0.026	0.007	103.632	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2279	LYS	1	0.766	0.873	101.901	0.018	0.018	0.000	0.000	0.000	0.000
321	A	2280	ILE	0	-0.036	-0.008	104.788	0.000	0.000	0.000	0.000	0.000	0.000
322	A	2281	GLY	0	0.000	0.011	108.130	0.000	0.000	0.000	0.000	0.000	0.000
323	A	2282	LEU	0	-0.047	-0.020	104.294	0.000	0.000	0.000	0.000	0.000	0.000
324	A	2283	VAL	0	0.023	0.011	103.510	0.000	0.000	0.000	0.000	0.000	0.000
325	A	2284	ARG	1	0.832	0.879	106.844	0.014	0.014	0.000	0.000	0.000	0.000
326	A	2285	PRO	0	0.066	-0.003	106.634	0.000	0.000	0.000	0.000	0.000	0.000
327	A	2286	GLY	0	-0.034	-0.007	105.820	0.000	0.000	0.000	0.000	0.000	0.000
328	A	2287	THR	0	0.056	0.022	103.640	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2288	ALA	0	0.008	-0.003	102.232	0.000	0.000	0.000	0.000	0.000	0.000
330	A	2289	LEU	0	-0.024	-0.008	100.898	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2290	GLU	-1	-0.832	-0.923	100.113	-0.015	-0.015	0.000	0.000	0.000	0.000
332	A	2291	LEU	0	0.036	0.010	98.049	0.000	0.000	0.000	0.000	0.000	0.000
333	A	2292	LEU	0	-0.033	-0.013	96.383	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	2293	GLU	-1	-0.827	-0.905	95.323	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	2294	ALA	0	0.046	0.026	94.620	0.000	0.000	0.000	0.000	0.000	0.000
336	A	2295	GLN	0	-0.064	-0.024	91.771	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	2296	ALA	0	-0.009	-0.005	90.552	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	2297	ALA	0	0.000	0.007	90.516	0.000	0.000	0.000	0.000	0.000	0.000
339	A	2298	THR	0	-0.018	-0.037	88.070	0.000	0.000	0.000	0.000	0.000	0.000
340	A	2299	GLY	0	-0.011	0.004	85.965	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	2300	PHE	0	-0.066	-0.036	81.979	0.000	0.000	0.000	0.000	0.000	0.000
342	A	2301	ILE	0	0.027	0.014	88.203	0.000	0.000	0.000	0.000	0.000	0.000
343	A	2302	VAL	0	-0.011	-0.023	88.718	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	2303	ASP	-1	-0.809	-0.897	90.437	-0.021	-0.021	0.000	0.000	0.000	0.000
345	A	2304	PRO	0	-0.021	-0.011	90.710	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	2305	VAL	0	-0.041	-0.019	91.392	0.000	0.000	0.000	0.000	0.000	0.000
347	A	2306	SER	0	-0.035	-0.027	89.678	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	2307	ASN	0	0.000	0.007	84.220	0.000	0.000	0.000	0.000	0.000	0.000
349	A	2308	LEU	0	-0.018	0.002	85.826	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	2309	ARG	1	0.907	0.944	83.692	0.026	0.026	0.000	0.000	0.000	0.000
351	A	2310	LEU	0	-0.017	-0.003	85.459	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	2311	PRO	0	0.038	0.025	85.931	0.000	0.000	0.000	0.000	0.000	0.000
353	A	2312	VAL	0	0.040	0.027	88.667	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2313	GLU	-1	-0.810	-0.900	90.698	-0.020	-0.020	0.000	0.000	0.000	0.000
355	A	2314	GLU	-1	-0.885	-0.948	87.346	-0.024	-0.024	0.000	0.000	0.000	0.000
356	A	2315	ALA	0	-0.002	0.005	90.767	0.000	0.000	0.000	0.000	0.000	0.000
357	A	2316	TYR	0	-0.017	-0.016	93.022	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2317	LYS	1	0.842	0.922	92.341	0.021	0.021	0.000	0.000	0.000	0.000
359	A	2318	ARG	1	0.873	0.930	87.174	0.024	0.024	0.000	0.000	0.000	0.000
360	A	2319	GLY	0	-0.004	0.014	94.647	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2320	LEU	0	0.005	0.009	92.112	0.000	0.000	0.000	0.000	0.000	0.000
362	A	2321	VAL	0	-0.005	-0.001	96.117	0.000	0.000	0.000	0.000	0.000	0.000
363	A	2322	GLY	0	0.032	0.027	98.496	0.000	0.000	0.000	0.000	0.000	0.000
364	A	2323	ILE	0	0.007	-0.027	100.922	0.000	0.000	0.000	0.000	0.000	0.000
365	A	2324	GLU	-1	-0.924	-0.953	102.831	-0.015	-0.015	0.000	0.000	0.000	0.000
366	A	2325	PHE	0	-0.009	-0.020	100.775	0.000	0.000	0.000	0.000	0.000	0.000
367	A	2326	LYS	1	0.876	0.947	96.375	0.019	0.019	0.000	0.000	0.000	0.000
368	A	2327	GLU	-1	-0.930	-0.962	98.065	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	2328	LYS	1	0.940	0.955	98.794	0.015	0.015	0.000	0.000	0.000	0.000
370	A	2329	LEU	0	0.023	0.013	95.886	0.000	0.000	0.000	0.000	0.000	0.000
371	A	2330	LEU	0	0.002	0.001	93.230	0.000	0.000	0.000	0.000	0.000	0.000
372	A	2331	SER	0	-0.031	0.001	93.941	0.000	0.000	0.000	0.000	0.000	0.000
373	A	2332	ALA	0	0.064	0.019	94.748	0.000	0.000	0.000	0.000	0.000	0.000
374	A	2333	GLU	-1	-0.760	-0.877	89.308	-0.021	-0.021	0.000	0.000	0.000	0.000
375	A	2334	ARG	1	0.880	0.931	89.621	0.016	0.016	0.000	0.000	0.000	0.000
376	A	2335	ALA	0	-0.018	0.007	89.852	0.000	0.000	0.000	0.000	0.000	0.000
377	A	2336	VAL	0	-0.036	-0.017	85.624	0.000	0.000	0.000	0.000	0.000	0.000
378	A	2337	THR	0	-0.082	-0.040	84.826	0.000	0.000	0.000	0.000	0.000	0.000
379	A	2338	GLY	0	0.011	0.012	85.819	0.000	0.000	0.000	0.000	0.000	0.000
380	A	2339	TYR	0	-0.031	-0.011	87.929	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2340	ASN	0	-0.017	-0.016	90.569	0.000	0.000	0.000	0.000	0.000	0.000
382	A	2341	ASP	-1	-0.759	-0.861	91.415	-0.015	-0.015	0.000	0.000	0.000	0.000
383	A	2342	PRO	0	-0.028	-0.023	93.160	0.000	0.000	0.000	0.000	0.000	0.000
384	A	2343	GLU	-1	-0.929	-0.944	94.941	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	2344	THR	0	-0.099	-0.071	88.712	0.000	0.000	0.000	0.000	0.000	0.000
386	A	2345	GLY	0	-0.027	-0.007	89.989	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2346	ASN	0	-0.058	-0.031	85.337	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2347	ILE	0	0.003	-0.003	83.503	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2348	ILE	0	-0.024	-0.002	86.495	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2349	SER	0	0.008	-0.022	86.799	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2350	LEU	0	0.057	0.017	88.557	0.000	0.000	0.000	0.000	0.000	0.000
392	A	2351	PHE	0	0.029	0.029	89.869	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2352	GLN	0	0.044	0.033	86.652	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2353	ALA	0	0.005	0.000	92.011	0.000	0.000	0.000	0.000	0.000	0.000
395	A	2354	MET	0	-0.013	0.012	94.274	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2355	ASN	0	-0.030	-0.027	93.238	0.001	0.001	0.000	0.000	0.000	0.000
397	A	2356	LYS	1	0.840	0.927	91.938	0.015	0.015	0.000	0.000	0.000	0.000
398	A	2357	GLU	-1	-0.882	-0.922	97.377	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	2358	LEU	0	-0.036	-0.007	94.657	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2359	ILE	0	-0.061	-0.027	96.090	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2360	GLU	-1	-0.812	-0.899	99.725	-0.013	-0.013	0.000	0.000	0.000	0.000
402	A	2361	LYS	1	0.839	0.883	100.555	0.012	0.012	0.000	0.000	0.000	0.000
403	A	2362	GLY	0	0.041	0.027	100.571	0.000	0.000	0.000	0.000	0.000	0.000
404	A	2363	HIS	0	-0.085	-0.060	98.215	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2364	GLY	0	0.047	0.010	96.976	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2365	ILE	0	0.029	0.004	96.069	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2366	ARG	1	0.802	0.897	96.575	0.015	0.015	0.000	0.000	0.000	0.000
408	A	2367	LEU	0	-0.003	-0.011	93.849	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	2368	LEU	0	-0.023	-0.008	91.171	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	2369	GLU	-1	-0.772	-0.894	91.555	-0.016	-0.016	0.000	0.000	0.000	0.000
411	A	2370	ALA	0	0.012	0.011	92.611	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2371	GLN	0	-0.046	-0.017	87.857	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	2372	ILE	0	-0.022	-0.011	87.542	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	2373	ALA	0	-0.001	0.018	88.028	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2374	THR	0	-0.053	-0.043	87.154	0.000	0.000	0.000	0.000	0.000	0.000
416	A	2375	GLY	0	0.061	0.035	83.617	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	2376	GLY	0	-0.023	-0.004	83.316	0.000	0.000	0.000	0.000	0.000	0.000
418	A	2377	ILE	0	0.023	0.012	85.070	0.000	0.000	0.000	0.000	0.000	0.000
419	A	2378	ILE	0	-0.007	0.003	83.546	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	2379	ASP	-1	-0.768	-0.885	79.714	-0.022	-0.022	0.000	0.000	0.000	0.000
421	A	2380	PRO	0	-0.011	-0.014	81.856	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	2381	LYS	1	0.828	0.901	77.100	0.023	0.023	0.000	0.000	0.000	0.000
423	A	2382	GLU	-1	-0.891	-0.930	75.157	-0.026	-0.026	0.000	0.000	0.000	0.000
424	A	2383	SER	0	-0.012	0.004	77.286	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	2384	HIS	1	0.815	0.904	76.002	0.024	0.024	0.000	0.000	0.000	0.000
426	A	2385	ARG	1	0.852	0.949	79.357	0.023	0.023	0.000	0.000	0.000	0.000
427	A	2386	LEU	0	-0.023	-0.011	78.780	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	2387	PRO	0	-0.002	-0.006	77.480	0.000	0.000	0.000	0.000	0.000	0.000
429	A	2388	VAL	0	0.028	0.005	80.756	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2389	ASP	-1	-0.885	-0.930	79.557	-0.018	-0.018	0.000	0.000	0.000	0.000
431	A	2390	ILE	0	-0.034	-0.026	76.675	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2391	ALA	0	-0.021	-0.015	80.306	0.000	0.000	0.000	0.000	0.000	0.000
433	A	2392	TYR	0	0.017	0.005	83.567	0.000	0.000	0.000	0.000	0.000	0.000
434	A	2393	LYS	1	0.924	0.973	76.046	0.019	0.019	0.000	0.000	0.000	0.000
435	A	2394	ARG	1	0.741	0.837	75.195	0.023	0.023	0.000	0.000	0.000	0.000
436	A	2395	GLY	0	0.031	0.035	82.324	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2396	TYR	0	-0.100	-0.064	81.554	0.000	0.000	0.000	0.000	0.000	0.000
438	A	2397	PHE	0	0.036	-0.011	86.809	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2398	ASN	0	0.016	0.003	88.738	0.000	0.000	0.000	0.000	0.000	0.000
440	A	2399	GLU	-1	-0.774	-0.864	87.721	-0.015	-0.015	0.000	0.000	0.000	0.000
441	A	2400	GLU	-1	-0.967	-0.982	90.382	-0.013	-0.013	0.000	0.000	0.000	0.000
442	A	2401	LEU	0	-0.074	-0.042	93.024	0.000	0.000	0.000	0.000	0.000	0.000
443	A	2402	SER	0	-0.007	-0.034	89.307	0.000	0.000	0.000	0.000	0.000	0.000
444	A	2403	GLU	-1	-0.916	-0.954	92.223	-0.014	-0.014	0.000	0.000	0.000	0.000
445	A	2404	ILE	0	-0.027	0.004	94.610	0.000	0.000	0.000	0.000	0.000	0.000
446	A	2405	LEU	0	-0.036	-0.024	93.560	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2406	SER	0	-0.120	-0.040	93.360	0.000	0.000	0.000	0.000	0.000	0.000
448	A	2407	ASP	-1	-0.894	-0.948	94.936	-0.014	-0.014	0.000	0.000	0.000	0.000
449	A	2408	PRO	0	-0.025	-0.017	98.372	0.000	0.000	0.000	0.000	0.000	0.000
450	A	2409	SER	0	0.018	0.010	100.917	0.000	0.000	0.000	0.000	0.000	0.000
451	A	2410	ASP	-1	-0.966	-0.983	103.534	-0.012	-0.012	0.000	0.000	0.000	0.000
452	A	2411	ASP	-1	-0.905	-0.950	103.309	-0.012	-0.012	0.000	0.000	0.000	0.000
453	A	2412	THR	0	-0.046	-0.030	99.534	0.000	0.000	0.000	0.000	0.000	0.000
454	A	2413	LYS	1	0.819	0.931	100.827	0.013	0.013	0.000	0.000	0.000	0.000
455	A	2414	GLY	0	0.008	0.008	101.823	0.000	0.000	0.000	0.000	0.000	0.000
456	A	2415	PHE	0	-0.026	-0.007	97.246	0.000	0.000	0.000	0.000	0.000	0.000
457	A	2416	PHE	0	-0.004	0.006	102.413	0.000	0.000	0.000	0.000	0.000	0.000
458	A	2417	ASP	-1	-0.738	-0.854	103.618	-0.016	-0.016	0.000	0.000	0.000	0.000
459	A	2418	PRO	0	-0.048	-0.033	103.850	0.000	0.000	0.000	0.000	0.000	0.000
460	A	2419	ASN	0	-0.074	-0.042	103.540	0.000	0.000	0.000	0.000	0.000	0.000
461	A	2420	THR	0	-0.042	-0.037	106.234	0.000	0.000	0.000	0.000	0.000	0.000
462	A	2421	GLU	-1	-0.839	-0.882	108.614	-0.013	-0.013	0.000	0.000	0.000	0.000
463	A	2422	GLU	-1	-0.821	-0.883	106.184	-0.014	-0.014	0.000	0.000	0.000	0.000
464	A	2423	ASN	0	-0.052	-0.034	106.054	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2424	LEU	0	-0.024	-0.007	101.371	0.000	0.000	0.000	0.000	0.000	0.000
466	A	2425	THR	0	0.067	0.025	97.757	0.000	0.000	0.000	0.000	0.000	0.000
467	A	2426	TYR	0	-0.011	-0.022	92.473	0.000	0.000	0.000	0.000	0.000	0.000
468	A	2427	LEU	0	-0.022	-0.014	91.860	0.000	0.000	0.000	0.000	0.000	0.000
469	A	2428	GLN	0	0.075	0.034	95.037	0.000	0.000	0.000	0.000	0.000	0.000
470	A	2429	LEU	0	0.002	0.010	98.221	0.000	0.000	0.000	0.000	0.000	0.000
471	A	2430	LYS	1	0.862	0.895	89.065	0.020	0.020	0.000	0.000	0.000	0.000
472	A	2431	GLU	-1	-0.945	-0.973	94.032	-0.017	-0.017	0.000	0.000	0.000	0.000
473	A	2432	ARG	1	0.721	0.844	95.304	0.015	0.015	0.000	0.000	0.000	0.000
474	A	2433	CYS	0	-0.107	-0.030	94.309	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2434	ILE	0	-0.001	-0.002	93.699	0.000	0.000	0.000	0.000	0.000	0.000
476	A	2435	LYS	1	0.949	0.976	83.909	0.024	0.024	0.000	0.000	0.000	0.000
477	A	2436	ASP	-1	-0.796	-0.867	89.697	-0.022	-0.022	0.000	0.000	0.000	0.000
478	A	2437	GLU	-1	-0.943	-0.981	85.738	-0.024	-0.024	0.000	0.000	0.000	0.000
479	A	2438	GLU	-1	-0.858	-0.936	84.312	-0.025	-0.025	0.000	0.000	0.000	0.000
480	A	2439	THR	0	-0.105	-0.058	84.570	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2440	GLY	0	-0.072	-0.047	84.778	0.000	0.000	0.000	0.000	0.000	0.000
482	A	2441	LEU	0	-0.039	-0.018	85.788	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2442	CYM	-1	-0.771	-0.805	88.896	-0.021	-0.021	0.000	0.000	0.000	0.000
484	A	2443	LEU	0	-0.067	-0.031	91.813	0.000	0.000	0.000	0.000	0.000	0.000
485	A	2444	LEU	0	0.090	0.029	95.168	0.000	0.000	0.000	0.000	0.000	0.000
486	A	2445	PRO	0	-0.022	-0.006	98.178	0.000	0.000	0.000	0.000	0.000	0.000
487	A	2446	LEU	0	0.024	0.033	100.771	0.000	0.000	0.000	0.000	0.000	0.000
488	A	2447	LYS	1	0.897	0.938	104.242	0.016	0.016	0.000	0.000	0.000	0.000
489	A	2448	GLU	-1	-0.968	-0.979	107.375	-0.014	-0.014	0.000	0.000	0.000	0.000

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