FMO DATABASE

FMODB ID: KGN13

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	OptAll
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	-8054668.507661
FMO2-HF: Nuclear repulsion	7866118.630946
FMO2-HF: Total energy	-188549.876715
FMO2-MP2: Total energy	-189104.256541

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.
-7.551	-3.542	3.157	-3.439	-3.727	-0.021

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 : -0.052 / q_NPA : -0.035

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	-0.758	-0.842	3.404	-4.731	-2.954	0.023	-0.885	-0.914	0.001
4	A	1963	THR	0	0.035	-0.001	4.052	0.791	0.922	-0.001	-0.016	-0.115	0.000
5	A	1964	SER	0	-0.067	-0.052	6.528	0.576	0.576	0.000	0.000	0.000	0.000
6	A	1965	LYS	1	0.856	0.904	9.223	1.582	1.582	0.000	0.000	0.000	0.000
7	A	1966	LEU	0	-0.032	0.011	6.458	0.177	0.177	0.000	0.000	0.000	0.000
8	A	1967	VAL	0	-0.059	-0.039	10.578	0.125	0.125	0.000	0.000	0.000	0.000
9	A	1968	PHE	0	0.014	0.009	13.011	0.009	0.009	0.000	0.000	0.000	0.000
10	A	1969	ASP	-1	-0.843	-0.907	17.490	-0.312	-0.312	0.000	0.000	0.000	0.000
11	A	1970	GLY	0	0.061	0.040	21.243	0.022	0.022	0.000	0.000	0.000	0.000
12	A	1971	LEU	0	-0.009	-0.002	23.419	0.001	0.001	0.000	0.000	0.000	0.000
13	A	1972	ARG	1	0.764	0.842	26.383	0.125	0.125	0.000	0.000	0.000	0.000
14	A	1973	LYS	1	0.900	0.954	22.765	0.200	0.200	0.000	0.000	0.000	0.000
15	A	1974	LYS	1	0.887	0.919	18.182	0.364	0.364	0.000	0.000	0.000	0.000
16	A	1975	VAL	0	-0.023	0.005	17.778	0.015	0.015	0.000	0.000	0.000	0.000
17	A	1976	THR	0	0.020	-0.009	12.827	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	1977	ALA	0	0.071	0.021	10.658	0.070	0.070	0.000	0.000	0.000	0.000
19	A	1978	MET	0	-0.019	-0.007	8.145	0.113	0.113	0.000	0.000	0.000	0.000
20	A	1979	GLN	0	0.047	0.028	13.249	0.020	0.020	0.000	0.000	0.000	0.000
21	A	1980	LEU	0	0.023	0.025	15.347	0.041	0.041	0.000	0.000	0.000	0.000
22	A	1981	TYR	0	-0.042	-0.020	13.775	0.056	0.056	0.000	0.000	0.000	0.000
23	A	1982	GLU	-1	-0.831	-0.892	15.840	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	1983	CYS	0	-0.052	-0.029	18.208	0.021	0.021	0.000	0.000	0.000	0.000
25	A	1984	GLN	0	-0.041	-0.023	19.507	0.006	0.006	0.000	0.000	0.000	0.000
26	A	1985	LEU	0	-0.002	0.008	19.499	0.013	0.013	0.000	0.000	0.000	0.000
27	A	1986	ILE	0	-0.013	0.001	13.309	0.005	0.005	0.000	0.000	0.000	0.000
28	A	1987	ASP	-1	-0.718	-0.828	15.620	0.120	0.120	0.000	0.000	0.000	0.000
29	A	1988	LYS	1	0.898	0.928	9.266	-0.254	-0.254	0.000	0.000	0.000	0.000
30	A	1989	THR	0	-0.062	-0.061	11.144	0.043	0.043	0.000	0.000	0.000	0.000
31	A	1990	THR	0	-0.027	-0.036	11.298	0.070	0.070	0.000	0.000	0.000	0.000
32	A	1991	LEU	0	0.022	0.016	8.880	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	1992	ASP	-1	-0.813	-0.892	6.853	0.266	0.266	0.000	0.000	0.000	0.000
34	A	1993	LYS	1	0.905	0.949	6.559	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	1994	LEU	0	0.034	0.031	7.280	0.142	0.142	0.000	0.000	0.000	0.000
36	A	1995	LEU	0	-0.017	-0.019	3.682	-0.582	-0.286	0.002	-0.080	-0.218	0.000
37	A	1996	LYS	1	0.823	0.903	2.358	-5.503	-3.701	3.133	-2.482	-2.453	-0.022
38	A	1997	GLY	0	0.041	0.034	3.742	0.846	0.849	0.000	0.024	-0.027	0.000
39	A	1998	LYS	1	0.875	0.937	6.461	-1.237	-1.237	0.000	0.000	0.000	0.000
40	A	1999	LYS	1	0.815	0.897	9.013	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	2000	SER	0	-0.008	-0.023	9.525	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	2001	VAL	0	-0.002	-0.007	11.234	0.034	0.034	0.000	0.000	0.000	0.000
43	A	2002	GLU	-1	-0.806	-0.886	13.337	-0.305	-0.305	0.000	0.000	0.000	0.000
44	A	2003	GLU	-1	-0.865	-0.935	13.986	0.071	0.071	0.000	0.000	0.000	0.000
45	A	2004	VAL	0	-0.024	-0.010	12.997	0.022	0.022	0.000	0.000	0.000	0.000
46	A	2005	ALA	0	0.008	-0.001	16.061	0.012	0.012	0.000	0.000	0.000	0.000
47	A	2006	SER	0	-0.007	0.000	18.437	0.016	0.016	0.000	0.000	0.000	0.000
48	A	2007	GLU	-1	-0.861	-0.912	17.398	0.020	0.020	0.000	0.000	0.000	0.000
49	A	2008	ILE	0	-0.022	-0.007	17.915	0.009	0.009	0.000	0.000	0.000	0.000
50	A	2009	GLN	0	-0.006	-0.012	21.699	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	2010	PRO	0	-0.013	-0.009	24.199	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	2011	PHE	0	0.019	0.002	23.330	0.003	0.003	0.000	0.000	0.000	0.000
53	A	2012	LEU	0	-0.015	0.005	19.544	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	2013	ARG	1	0.867	0.913	23.951	0.156	0.156	0.000	0.000	0.000	0.000
55	A	2014	GLY	0	0.050	0.042	27.276	0.005	0.005	0.000	0.000	0.000	0.000
56	A	2015	ALA	0	-0.039	-0.034	29.835	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	2016	GLY	0	-0.029	-0.001	31.196	0.006	0.006	0.000	0.000	0.000	0.000
58	A	2017	SER	0	-0.042	-0.035	33.808	0.004	0.004	0.000	0.000	0.000	0.000
59	A	2018	ILE	0	0.005	-0.009	37.059	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	2019	ALA	0	0.032	0.033	38.640	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	2020	GLY	0	0.002	-0.015	40.417	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	2021	ALA	0	-0.020	-0.004	44.172	0.002	0.002	0.000	0.000	0.000	0.000
63	A	2022	SER	0	-0.028	-0.020	46.279	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	2023	ALA	0	0.033	0.010	48.219	0.002	0.002	0.000	0.000	0.000	0.000
65	A	2024	SER	0	-0.002	0.010	50.552	0.002	0.002	0.000	0.000	0.000	0.000
66	A	2025	PRO	0	0.021	-0.006	48.189	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	2026	LYS	1	0.858	0.939	47.242	0.037	0.037	0.000	0.000	0.000	0.000
68	A	2027	GLU	-1	-0.894	-0.933	47.768	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	2028	LYS	1	0.833	0.893	41.558	0.059	0.059	0.000	0.000	0.000	0.000
70	A	2029	TYR	0	0.002	-0.011	47.408	0.000	0.000	0.000	0.000	0.000	0.000
71	A	2030	SER	0	0.052	-0.008	45.263	0.000	0.000	0.000	0.000	0.000	0.000
72	A	2031	LEU	0	0.021	0.003	43.683	0.003	0.003	0.000	0.000	0.000	0.000
73	A	2032	VAL	0	0.074	0.050	47.223	0.003	0.003	0.000	0.000	0.000	0.000
74	A	2033	GLU	-1	-0.827	-0.862	47.706	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	2034	ALA	0	-0.007	-0.010	50.013	0.002	0.002	0.000	0.000	0.000	0.000
76	A	2035	LYS	1	0.848	0.941	51.547	0.046	0.046	0.000	0.000	0.000	0.000
77	A	2036	ARG	1	0.856	0.925	49.968	0.050	0.050	0.000	0.000	0.000	0.000
78	A	2037	LYS	1	0.856	0.935	52.259	0.041	0.041	0.000	0.000	0.000	0.000
79	A	2038	LYS	1	0.926	0.965	56.386	0.032	0.032	0.000	0.000	0.000	0.000
80	A	2039	LEU	0	-0.006	0.007	53.034	0.001	0.001	0.000	0.000	0.000	0.000
81	A	2040	ILE	0	-0.033	-0.016	48.970	0.000	0.000	0.000	0.000	0.000	0.000
82	A	2041	SER	0	-0.030	-0.004	53.253	0.000	0.000	0.000	0.000	0.000	0.000
83	A	2042	PRO	0	0.052	0.006	53.133	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	2043	GLU	-1	-0.764	-0.874	52.304	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	2044	SER	0	0.009	-0.016	50.176	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	2045	THR	0	-0.045	-0.040	48.575	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	2046	VAL	0	0.025	0.028	47.424	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	2047	MET	0	-0.002	0.017	46.110	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	2048	LEU	0	-0.015	-0.012	44.089	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	2049	LEU	0	0.015	0.008	42.691	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	2050	GLU	-1	-0.781	-0.882	41.653	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	2051	ALA	0	0.008	0.001	40.001	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	2052	GLN	0	-0.041	0.000	38.116	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	2053	ALA	0	0.011	0.006	36.723	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	2054	ALA	0	0.010	0.012	36.147	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	2055	THR	0	-0.026	-0.033	33.606	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	2056	GLY	0	-0.007	-0.023	31.644	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	2057	GLY	0	-0.010	0.011	32.570	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	2058	ILE	0	-0.001	0.016	35.457	0.004	0.004	0.000	0.000	0.000	0.000
100	A	2059	ILE	0	-0.009	-0.019	35.893	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	2060	ASP	-1	-0.764	-0.873	38.365	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	2061	PRO	0	-0.007	-0.025	39.227	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	2062	HIS	0	-0.056	-0.044	40.999	0.001	0.001	0.000	0.000	0.000	0.000
104	A	2063	ARG	1	0.786	0.878	37.185	0.093	0.093	0.000	0.000	0.000	0.000
105	A	2064	ASN	0	-0.038	-0.003	33.788	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	2065	GLU	-1	-0.725	-0.822	34.082	-0.112	-0.112	0.000	0.000	0.000	0.000
107	A	2066	LYS	1	0.892	0.953	31.041	0.107	0.107	0.000	0.000	0.000	0.000
108	A	2067	LEU	0	-0.055	-0.017	33.786	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	2068	THR	0	0.001	-0.014	34.304	0.001	0.001	0.000	0.000	0.000	0.000
110	A	2069	VAL	0	0.030	0.004	36.637	0.004	0.004	0.000	0.000	0.000	0.000
111	A	2070	ASP	-1	-0.780	-0.860	38.455	-0.091	-0.091	0.000	0.000	0.000	0.000
112	A	2071	SER	0	-0.050	-0.032	37.250	0.001	0.001	0.000	0.000	0.000	0.000
113	A	2072	ALA	0	-0.019	-0.008	39.670	0.002	0.002	0.000	0.000	0.000	0.000
114	A	2073	ILE	0	-0.027	-0.015	41.868	0.004	0.004	0.000	0.000	0.000	0.000
115	A	2074	ALA	0	-0.037	-0.014	42.429	0.003	0.003	0.000	0.000	0.000	0.000
116	A	2075	ARG	1	0.764	0.860	37.602	0.091	0.091	0.000	0.000	0.000	0.000
117	A	2076	ASP	-1	-0.912	-0.938	45.264	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	2077	LEU	0	-0.023	-0.030	42.754	0.003	0.003	0.000	0.000	0.000	0.000
119	A	2078	ILE	0	-0.028	-0.017	42.913	0.001	0.001	0.000	0.000	0.000	0.000
120	A	2079	ASP	-1	-0.791	-0.883	47.159	-0.047	-0.047	0.000	0.000	0.000	0.000
121	A	2080	PHE	0	-0.007	-0.007	49.877	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	2081	ASP	-1	-0.894	-0.943	51.667	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	2082	ASP	-1	-0.878	-0.961	48.741	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	2083	ARG	1	0.857	0.923	47.001	0.056	0.056	0.000	0.000	0.000	0.000
125	A	2084	GLN	0	0.030	0.010	45.655	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	2085	GLN	0	-0.031	-0.013	45.774	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	2086	ILE	0	-0.002	-0.013	42.035	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	2087	TYR	0	-0.037	-0.048	40.581	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	2088	ALA	0	-0.025	0.002	40.627	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	2089	ALA	0	0.008	0.000	40.280	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	2090	GLU	-1	-0.709	-0.833	35.666	-0.102	-0.102	0.000	0.000	0.000	0.000
132	A	2091	LYS	1	0.804	0.876	35.465	0.080	0.080	0.000	0.000	0.000	0.000
133	A	2092	ALA	0	-0.033	-0.017	35.520	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	2093	ILE	0	-0.071	-0.009	30.142	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	2094	THR	0	-0.055	-0.045	30.925	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	2095	GLY	0	0.018	0.031	32.408	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	2096	PHE	0	0.001	-0.013	33.850	0.001	0.001	0.000	0.000	0.000	0.000
138	A	2097	ASP	-1	-0.839	-0.908	36.296	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	2098	ASP	-1	-0.830	-0.933	37.350	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	2099	PRO	0	-0.020	-0.010	39.076	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	2100	PHE	0	-0.037	-0.008	41.665	0.002	0.002	0.000	0.000	0.000	0.000
142	A	2101	SER	0	0.031	0.015	37.433	0.000	0.000	0.000	0.000	0.000	0.000
143	A	2102	GLY	0	-0.013	0.012	36.605	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	2103	LYS	1	0.844	0.908	32.816	0.062	0.062	0.000	0.000	0.000	0.000
145	A	2104	THR	0	0.024	0.013	30.821	0.002	0.002	0.000	0.000	0.000	0.000
146	A	2105	VAL	0	-0.018	0.011	32.179	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	2106	SER	0	0.055	0.023	32.710	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	2107	VAL	0	0.066	0.033	34.269	0.003	0.003	0.000	0.000	0.000	0.000
149	A	2108	SER	0	-0.035	-0.044	35.259	0.005	0.005	0.000	0.000	0.000	0.000
150	A	2109	GLU	-1	-0.856	-0.932	34.442	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	2110	ALA	0	0.004	0.006	38.238	0.003	0.003	0.000	0.000	0.000	0.000
152	A	2111	ILE	0	0.006	0.008	40.100	0.003	0.003	0.000	0.000	0.000	0.000
153	A	2112	LYS	1	0.771	0.862	41.204	0.031	0.031	0.000	0.000	0.000	0.000
154	A	2113	LYS	1	0.828	0.930	37.695	0.054	0.054	0.000	0.000	0.000	0.000
155	A	2114	ASN	0	-0.056	-0.026	43.162	0.001	0.001	0.000	0.000	0.000	0.000
156	A	2115	LEU	0	-0.021	-0.007	40.292	0.000	0.000	0.000	0.000	0.000	0.000
157	A	2116	ILE	0	-0.016	-0.002	41.501	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	2117	ASP	-1	-0.767	-0.839	44.421	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	2118	ARG	1	0.938	0.928	45.590	0.026	0.026	0.000	0.000	0.000	0.000
160	A	2119	GLU	-1	-0.875	-0.913	45.805	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	2120	THR	0	0.005	-0.050	43.592	0.000	0.000	0.000	0.000	0.000	0.000
162	A	2121	GLY	0	0.017	0.003	41.968	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	2122	MET	0	-0.068	-0.027	41.356	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	2123	ARG	1	0.816	0.884	42.193	0.040	0.040	0.000	0.000	0.000	0.000
165	A	2124	LEU	0	-0.012	-0.003	38.742	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	2125	LEU	0	0.010	0.006	36.375	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	2126	GLU	-1	-0.760	-0.870	37.691	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	2127	ALA	0	-0.001	0.000	38.932	0.001	0.001	0.000	0.000	0.000	0.000
169	A	2128	GLN	0	-0.038	-0.015	33.756	0.001	0.001	0.000	0.000	0.000	0.000
170	A	2129	ILE	0	0.031	0.014	33.999	0.000	0.000	0.000	0.000	0.000	0.000
171	A	2130	ALA	0	-0.053	-0.020	34.946	0.002	0.002	0.000	0.000	0.000	0.000
172	A	2131	SER	0	-0.052	-0.045	33.499	0.001	0.001	0.000	0.000	0.000	0.000
173	A	2132	GLY	0	0.027	0.020	30.288	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	2133	GLY	0	-0.043	-0.013	30.249	0.004	0.004	0.000	0.000	0.000	0.000
175	A	2134	VAL	0	-0.014	-0.013	30.396	0.002	0.002	0.000	0.000	0.000	0.000
176	A	2135	VAL	0	0.001	0.009	28.726	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	2136	ASP	-1	-0.793	-0.876	25.534	-0.117	-0.117	0.000	0.000	0.000	0.000
178	A	2137	PRO	0	0.035	-0.001	27.170	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	2138	VAL	0	-0.037	0.000	24.512	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	2139	ASN	0	-0.029	-0.033	21.270	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	2140	SER	0	-0.037	-0.018	22.783	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	2141	VAL	0	0.016	0.018	22.068	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	2142	PHE	0	-0.005	0.010	25.082	0.011	0.011	0.000	0.000	0.000	0.000
184	A	2143	LEU	0	0.016	0.000	24.270	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	2144	PRO	0	0.034	0.018	25.587	0.004	0.004	0.000	0.000	0.000	0.000
186	A	2145	LYS	1	0.943	0.959	28.463	0.022	0.022	0.000	0.000	0.000	0.000
187	A	2146	ASP	-1	-0.856	-0.921	27.989	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	2147	VAL	0	0.045	0.011	24.620	0.001	0.001	0.000	0.000	0.000	0.000
189	A	2148	ALA	0	-0.016	0.000	27.891	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	2149	LEU	0	-0.025	-0.017	30.125	0.000	0.000	0.000	0.000	0.000	0.000
191	A	2150	ALA	0	-0.047	-0.015	28.783	0.004	0.004	0.000	0.000	0.000	0.000
192	A	2151	ARG	1	0.795	0.868	22.209	0.078	0.078	0.000	0.000	0.000	0.000
193	A	2152	GLY	0	0.007	0.009	29.352	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	2153	LEU	0	-0.017	0.015	28.318	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	2154	ILE	0	-0.010	-0.006	31.874	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	2155	ASP	-1	-0.726	-0.859	35.019	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	2156	ARG	1	0.879	0.933	34.317	0.016	0.016	0.000	0.000	0.000	0.000
198	A	2157	ASP	-1	-0.823	-0.893	39.662	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	2158	LEU	0	-0.016	-0.006	40.135	0.001	0.001	0.000	0.000	0.000	0.000
200	A	2159	TYR	0	0.041	0.047	37.665	0.000	0.000	0.000	0.000	0.000	0.000
201	A	2160	ARG	1	0.937	0.973	40.166	0.011	0.011	0.000	0.000	0.000	0.000
202	A	2161	SER	0	-0.033	-0.015	43.139	0.001	0.001	0.000	0.000	0.000	0.000
203	A	2162	LEU	0	0.018	0.012	39.635	0.000	0.000	0.000	0.000	0.000	0.000
204	A	2163	ASN	0	-0.050	-0.046	39.894	0.002	0.002	0.000	0.000	0.000	0.000
205	A	2164	ASP	-1	-0.752	-0.830	43.849	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	2165	PRO	0	-0.081	-0.048	47.669	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	2166	ARG	1	0.786	0.852	49.974	0.009	0.009	0.000	0.000	0.000	0.000
208	A	2167	ASP	-1	-0.843	-0.886	48.897	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	2168	SER	0	0.010	-0.023	46.666	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	2169	GLN	0	-0.018	0.016	44.793	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	2170	LYS	1	0.853	0.933	45.480	0.017	0.017	0.000	0.000	0.000	0.000
212	A	2171	ASN	0	-0.059	-0.063	44.960	0.002	0.002	0.000	0.000	0.000	0.000
213	A	2172	PHE	0	0.018	0.019	42.764	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	2173	VAL	0	-0.001	-0.019	48.362	0.002	0.002	0.000	0.000	0.000	0.000
215	A	2174	ASP	-1	-0.748	-0.854	50.482	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	2175	PRO	0	0.022	0.027	49.974	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	2176	VAL	0	0.015	0.024	52.608	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	2177	THR	0	-0.042	-0.032	56.220	0.001	0.001	0.000	0.000	0.000	0.000
219	A	2178	LYS	1	0.906	0.926	56.252	0.026	0.026	0.000	0.000	0.000	0.000
220	A	2179	LYS	1	0.908	0.970	53.625	0.018	0.018	0.000	0.000	0.000	0.000
221	A	2180	LYS	1	0.963	0.979	50.908	0.024	0.024	0.000	0.000	0.000	0.000
222	A	2181	VAL	0	-0.051	-0.028	48.636	0.002	0.002	0.000	0.000	0.000	0.000
223	A	2182	SER	0	0.059	0.023	44.422	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	2183	TYR	0	0.055	0.016	38.774	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	2184	VAL	0	0.015	0.008	40.231	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	2185	GLN	0	0.009	0.009	42.440	0.000	0.000	0.000	0.000	0.000	0.000
227	A	2186	LEU	0	-0.050	-0.012	44.747	0.001	0.001	0.000	0.000	0.000	0.000
228	A	2187	LYS	1	0.868	0.916	35.616	0.046	0.046	0.000	0.000	0.000	0.000
229	A	2188	GLU	-1	-0.921	-0.968	42.120	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	2189	ARG	1	0.820	0.906	44.092	0.027	0.027	0.000	0.000	0.000	0.000
231	A	2190	CYS	0	-0.094	-0.022	42.148	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	2191	ARG	1	0.963	0.981	43.250	0.029	0.029	0.000	0.000	0.000	0.000
233	A	2192	ILE	0	0.026	0.004	36.782	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	2193	GLU	-1	-0.803	-0.862	39.554	-0.053	-0.053	0.000	0.000	0.000	0.000
235	A	2194	PRO	0	0.001	-0.015	38.123	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	2195	HIS	0	0.001	0.006	36.871	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	2196	THR	0	-0.046	-0.041	35.246	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	2197	GLY	0	0.019	0.020	34.127	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	2198	LEU	0	-0.045	-0.012	35.209	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2199	LEU	0	-0.002	0.005	37.528	0.005	0.005	0.000	0.000	0.000	0.000
241	A	2200	LEU	0	-0.029	-0.026	39.447	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	2201	LEU	0	0.054	0.014	43.170	0.003	0.003	0.000	0.000	0.000	0.000
243	A	2202	SER	0	0.006	0.006	46.006	0.000	0.000	0.000	0.000	0.000	0.000
244	A	2203	VAL	0	-0.064	-0.025	48.870	0.001	0.001	0.000	0.000	0.000	0.000
245	A	2204	GLN	0	0.002	-0.011	52.138	0.000	0.000	0.000	0.000	0.000	0.000
246	A	2205	LYS	1	0.975	0.979	55.613	0.029	0.029	0.000	0.000	0.000	0.000
247	A	2206	ARG	1	0.890	0.935	57.257	0.020	0.020	0.000	0.000	0.000	0.000
248	A	2207	SER	0	-0.054	-0.027	60.310	0.000	0.000	0.000	0.000	0.000	0.000
249	A	2208	MET	0	0.024	0.031	61.073	0.000	0.000	0.000	0.000	0.000	0.000
250	A	2209	SER	0	-0.019	-0.008	64.393	0.000	0.000	0.000	0.000	0.000	0.000
251	A	2210	PHE	0	0.044	0.034	66.810	0.000	0.000	0.000	0.000	0.000	0.000
252	A	2211	GLN	0	-0.024	-0.007	71.043	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	2212	GLY	0	0.062	0.040	74.357	0.001	0.001	0.000	0.000	0.000	0.000
254	A	2213	ILE	0	-0.021	-0.005	77.224	0.000	0.000	0.000	0.000	0.000	0.000
255	A	2214	ARG	1	0.751	0.843	79.867	0.012	0.012	0.000	0.000	0.000	0.000
256	A	2215	GLN	0	-0.015	0.010	75.773	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	2216	PRO	0	-0.008	-0.006	71.360	0.000	0.000	0.000	0.000	0.000	0.000
258	A	2217	VAL	0	0.030	0.037	72.368	0.000	0.000	0.000	0.000	0.000	0.000
259	A	2218	THR	0	0.024	-0.008	67.647	0.000	0.000	0.000	0.000	0.000	0.000
260	A	2219	VAL	0	0.041	0.002	63.729	0.001	0.001	0.000	0.000	0.000	0.000
261	A	2220	THR	0	-0.033	-0.017	64.676	0.000	0.000	0.000	0.000	0.000	0.000
262	A	2221	GLU	-1	-0.702	-0.809	67.208	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	2222	LEU	0	0.025	0.012	69.385	0.001	0.001	0.000	0.000	0.000	0.000
264	A	2223	VAL	0	-0.087	-0.041	66.476	0.001	0.001	0.000	0.000	0.000	0.000
265	A	2224	ASP	-1	-0.905	-0.951	69.405	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	2225	SER	0	-0.006	-0.011	71.882	0.001	0.001	0.000	0.000	0.000	0.000
267	A	2226	GLY	0	-0.018	-0.007	72.512	0.001	0.001	0.000	0.000	0.000	0.000
268	A	2227	ILE	0	-0.024	0.015	72.731	0.001	0.001	0.000	0.000	0.000	0.000
269	A	2228	LEU	0	0.015	0.020	67.293	0.000	0.000	0.000	0.000	0.000	0.000
270	A	2229	ARG	1	0.857	0.900	66.693	0.008	0.008	0.000	0.000	0.000	0.000
271	A	2230	PRO	0	0.067	0.021	63.211	0.000	0.000	0.000	0.000	0.000	0.000
272	A	2231	SER	0	-0.015	0.005	60.978	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	2232	THR	0	0.051	0.010	61.030	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	2233	VAL	0	0.020	0.022	62.162	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	2234	ASN	0	0.014	-0.007	57.567	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	2235	GLU	-1	-0.876	-0.921	57.549	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	2236	LEU	0	0.031	0.033	58.226	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	2237	GLU	-1	-0.853	-0.934	57.654	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	2238	SER	0	-0.164	-0.088	53.827	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	2239	GLY	0	-0.016	-0.013	54.198	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	2240	GLN	0	-0.113	-0.051	55.447	0.000	0.000	0.000	0.000	0.000	0.000
282	A	2241	ILE	0	-0.012	0.004	57.038	0.001	0.001	0.000	0.000	0.000	0.000
283	A	2242	SER	0	-0.024	-0.036	60.850	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2243	TYR	0	-0.020	-0.050	63.077	0.000	0.000	0.000	0.000	0.000	0.000
285	A	2244	ASP	-1	-0.874	-0.947	65.218	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	2245	GLU	-1	-0.873	-0.901	64.531	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	2246	VAL	0	-0.034	-0.021	64.887	0.001	0.001	0.000	0.000	0.000	0.000
288	A	2247	GLY	0	0.004	-0.009	68.076	0.000	0.000	0.000	0.000	0.000	0.000
289	A	2248	GLU	-1	-0.838	-0.901	70.895	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	2249	ARG	1	0.920	0.962	70.604	0.007	0.007	0.000	0.000	0.000	0.000
291	A	2250	ILE	0	-0.020	-0.013	70.994	0.000	0.000	0.000	0.000	0.000	0.000
292	A	2251	LYS	1	0.879	0.934	74.518	0.008	0.008	0.000	0.000	0.000	0.000
293	A	2252	ASP	-1	-0.815	-0.898	76.901	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	2253	PHE	0	0.010	-0.001	76.584	0.000	0.000	0.000	0.000	0.000	0.000
295	A	2254	LEU	0	-0.056	-0.023	72.873	0.000	0.000	0.000	0.000	0.000	0.000
296	A	2255	GLN	0	-0.035	-0.044	77.088	0.000	0.000	0.000	0.000	0.000	0.000
297	A	2256	GLY	0	0.028	0.029	80.531	0.000	0.000	0.000	0.000	0.000	0.000
298	A	2257	SER	0	-0.062	-0.050	82.521	0.000	0.000	0.000	0.000	0.000	0.000
299	A	2258	SER	0	-0.121	-0.124	84.389	0.000	0.000	0.000	0.000	0.000	0.000
300	A	2259	CYS	0	0.033	0.023	86.952	0.000	0.000	0.000	0.000	0.000	0.000
301	A	2260	ILE	0	0.041	0.020	90.081	0.000	0.000	0.000	0.000	0.000	0.000
302	A	2261	ALA	0	0.020	0.011	90.561	0.000	0.000	0.000	0.000	0.000	0.000
303	A	2262	GLY	0	-0.015	-0.029	92.545	0.000	0.000	0.000	0.000	0.000	0.000
304	A	2263	ILE	0	0.003	0.011	95.799	0.000	0.000	0.000	0.000	0.000	0.000
305	A	2264	TYR	0	0.040	0.020	96.738	0.000	0.000	0.000	0.000	0.000	0.000
306	A	2265	ASN	0	0.054	0.043	99.252	0.000	0.000	0.000	0.000	0.000	0.000
307	A	2266	GLU	-1	-0.806	-0.914	102.033	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	2267	THR	0	-0.048	-0.023	103.622	0.000	0.000	0.000	0.000	0.000	0.000
309	A	2268	THR	0	-0.070	-0.050	104.357	0.000	0.000	0.000	0.000	0.000	0.000
310	A	2269	LYS	1	0.801	0.899	99.989	0.004	0.004	0.000	0.000	0.000	0.000
311	A	2270	GLN	0	-0.022	0.003	98.809	0.000	0.000	0.000	0.000	0.000	0.000
312	A	2271	LYS	1	0.807	0.881	90.791	0.007	0.007	0.000	0.000	0.000	0.000
313	A	2272	LEU	0	-0.037	-0.012	96.861	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2273	GLY	0	0.097	0.044	96.414	0.000	0.000	0.000	0.000	0.000	0.000
315	A	2274	ILE	0	0.015	0.010	96.554	0.000	0.000	0.000	0.000	0.000	0.000
316	A	2275	TYR	0	0.014	0.006	99.208	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2276	GLU	-1	-0.814	-0.894	99.138	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	2277	ALA	0	0.034	0.009	101.565	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2278	MET	0	-0.028	0.003	103.413	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2279	LYS	1	0.757	0.867	101.476	0.008	0.008	0.000	0.000	0.000	0.000
321	A	2280	ILE	0	-0.035	-0.011	104.393	0.000	0.000	0.000	0.000	0.000	0.000
322	A	2281	GLY	0	-0.003	0.008	107.975	0.000	0.000	0.000	0.000	0.000	0.000
323	A	2282	LEU	0	-0.045	-0.019	104.104	0.000	0.000	0.000	0.000	0.000	0.000
324	A	2283	VAL	0	0.023	0.012	103.466	0.000	0.000	0.000	0.000	0.000	0.000
325	A	2284	ARG	1	0.808	0.862	106.751	0.005	0.005	0.000	0.000	0.000	0.000
326	A	2285	PRO	0	0.048	-0.007	106.676	0.000	0.000	0.000	0.000	0.000	0.000
327	A	2286	GLY	0	-0.002	0.007	105.554	0.000	0.000	0.000	0.000	0.000	0.000
328	A	2287	THR	0	0.065	0.024	103.658	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2288	ALA	0	-0.003	-0.004	102.157	0.000	0.000	0.000	0.000	0.000	0.000
330	A	2289	LEU	0	-0.024	-0.016	100.765	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2290	GLU	-1	-0.844	-0.920	100.009	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	2291	LEU	0	0.048	0.019	97.723	0.000	0.000	0.000	0.000	0.000	0.000
333	A	2292	LEU	0	-0.028	-0.009	96.099	0.000	0.000	0.000	0.000	0.000	0.000
334	A	2293	GLU	-1	-0.829	-0.905	95.353	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	2294	ALA	0	0.055	0.028	94.435	0.000	0.000	0.000	0.000	0.000	0.000
336	A	2295	GLN	0	-0.058	-0.018	91.810	0.000	0.000	0.000	0.000	0.000	0.000
337	A	2296	ALA	0	-0.017	-0.015	90.549	0.000	0.000	0.000	0.000	0.000	0.000
338	A	2297	ALA	0	-0.012	-0.004	90.043	0.000	0.000	0.000	0.000	0.000	0.000
339	A	2298	THR	0	-0.011	-0.028	88.218	0.000	0.000	0.000	0.000	0.000	0.000
340	A	2299	GLY	0	0.008	0.005	85.820	0.000	0.000	0.000	0.000	0.000	0.000
341	A	2300	PHE	0	-0.062	-0.030	82.104	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	2301	ILE	0	0.018	0.027	88.304	0.000	0.000	0.000	0.000	0.000	0.000
343	A	2302	VAL	0	-0.017	-0.021	88.929	0.000	0.000	0.000	0.000	0.000	0.000
344	A	2303	ASP	-1	-0.800	-0.894	90.595	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	2304	PRO	0	-0.019	0.000	90.703	0.000	0.000	0.000	0.000	0.000	0.000
346	A	2305	VAL	0	-0.044	-0.018	91.214	0.000	0.000	0.000	0.000	0.000	0.000
347	A	2306	SER	0	-0.040	-0.037	89.910	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2307	ASN	0	0.015	0.014	83.958	0.000	0.000	0.000	0.000	0.000	0.000
349	A	2308	LEU	0	-0.010	0.004	85.903	0.000	0.000	0.000	0.000	0.000	0.000
350	A	2309	ARG	1	0.894	0.941	83.855	0.010	0.010	0.000	0.000	0.000	0.000
351	A	2310	LEU	0	-0.030	-0.013	85.646	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	2311	PRO	0	0.045	0.021	85.965	0.000	0.000	0.000	0.000	0.000	0.000
353	A	2312	VAL	0	0.029	0.024	88.749	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2313	GLU	-1	-0.799	-0.897	90.781	-0.011	-0.011	0.000	0.000	0.000	0.000
355	A	2314	GLU	-1	-0.873	-0.926	87.499	-0.012	-0.012	0.000	0.000	0.000	0.000
356	A	2315	ALA	0	0.017	0.004	90.904	0.000	0.000	0.000	0.000	0.000	0.000
357	A	2316	TYR	0	-0.031	-0.017	93.144	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2317	LYS	1	0.816	0.894	92.290	0.012	0.012	0.000	0.000	0.000	0.000
359	A	2318	ARG	1	0.862	0.924	86.972	0.011	0.011	0.000	0.000	0.000	0.000
360	A	2319	GLY	0	0.010	0.020	94.670	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2320	LEU	0	0.020	0.011	92.398	0.000	0.000	0.000	0.000	0.000	0.000
362	A	2321	VAL	0	-0.007	-0.004	95.831	0.000	0.000	0.000	0.000	0.000	0.000
363	A	2322	GLY	0	0.049	0.039	98.506	0.000	0.000	0.000	0.000	0.000	0.000
364	A	2323	ILE	0	-0.004	-0.033	101.280	0.000	0.000	0.000	0.000	0.000	0.000
365	A	2324	GLU	-1	-0.929	-0.958	102.558	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	2325	PHE	0	0.019	0.002	100.611	0.000	0.000	0.000	0.000	0.000	0.000
367	A	2326	LYS	1	0.858	0.935	96.345	0.010	0.010	0.000	0.000	0.000	0.000
368	A	2327	GLU	-1	-0.864	-0.919	97.784	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	2328	LYS	1	0.854	0.922	98.784	0.008	0.008	0.000	0.000	0.000	0.000
370	A	2329	LEU	0	0.022	0.008	95.697	0.000	0.000	0.000	0.000	0.000	0.000
371	A	2330	LEU	0	0.004	-0.003	92.948	0.000	0.000	0.000	0.000	0.000	0.000
372	A	2331	SER	0	-0.044	-0.010	94.025	0.000	0.000	0.000	0.000	0.000	0.000
373	A	2332	ALA	0	0.074	0.034	94.548	0.000	0.000	0.000	0.000	0.000	0.000
374	A	2333	GLU	-1	-0.751	-0.872	88.667	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	2334	ARG	1	0.881	0.945	89.292	0.009	0.009	0.000	0.000	0.000	0.000
376	A	2335	ALA	0	-0.020	0.003	89.317	0.000	0.000	0.000	0.000	0.000	0.000
377	A	2336	VAL	0	-0.027	-0.013	85.384	0.000	0.000	0.000	0.000	0.000	0.000
378	A	2337	THR	0	-0.106	-0.057	84.542	0.000	0.000	0.000	0.000	0.000	0.000
379	A	2338	GLY	0	0.009	0.007	85.680	0.000	0.000	0.000	0.000	0.000	0.000
380	A	2339	TYR	0	-0.028	-0.018	87.702	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2340	ASN	0	-0.035	-0.024	90.468	0.000	0.000	0.000	0.000	0.000	0.000
382	A	2341	ASP	-1	-0.737	-0.860	91.087	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	2342	PRO	0	-0.042	-0.028	92.938	0.000	0.000	0.000	0.000	0.000	0.000
384	A	2343	GLU	-1	-0.915	-0.947	94.918	-0.010	-0.010	0.000	0.000	0.000	0.000
385	A	2344	THR	0	-0.115	-0.081	88.756	0.000	0.000	0.000	0.000	0.000	0.000
386	A	2345	GLY	0	-0.022	0.001	89.599	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2346	ASN	0	-0.033	-0.020	85.453	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2347	ILE	0	-0.006	0.007	83.262	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2348	ILE	0	-0.016	0.004	86.432	0.000	0.000	0.000	0.000	0.000	0.000
390	A	2349	SER	0	0.019	-0.020	86.611	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2350	LEU	0	0.055	0.017	88.311	0.000	0.000	0.000	0.000	0.000	0.000
392	A	2351	PHE	0	0.041	0.043	89.849	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2352	GLN	0	0.034	0.036	86.264	0.000	0.000	0.000	0.000	0.000	0.000
394	A	2353	ALA	0	0.011	0.003	91.795	0.000	0.000	0.000	0.000	0.000	0.000
395	A	2354	MET	0	-0.012	0.013	94.055	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2355	ASN	0	-0.040	-0.030	92.953	0.000	0.000	0.000	0.000	0.000	0.000
397	A	2356	LYS	1	0.822	0.914	92.308	0.010	0.010	0.000	0.000	0.000	0.000
398	A	2357	GLU	-1	-0.897	-0.929	97.165	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	2358	LEU	0	-0.053	-0.016	94.388	0.000	0.000	0.000	0.000	0.000	0.000
400	A	2359	ILE	0	-0.064	-0.024	95.893	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2360	GLU	-1	-0.799	-0.893	99.482	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	2361	LYS	1	0.849	0.888	100.202	0.007	0.007	0.000	0.000	0.000	0.000
403	A	2362	GLY	0	0.041	0.026	100.393	0.000	0.000	0.000	0.000	0.000	0.000
404	A	2363	HIS	0	-0.102	-0.064	98.311	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2364	GLY	0	0.045	-0.007	96.576	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2365	ILE	0	0.037	0.011	95.937	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2366	ARG	1	0.795	0.885	96.475	0.007	0.007	0.000	0.000	0.000	0.000
408	A	2367	LEU	0	-0.008	-0.012	93.797	0.000	0.000	0.000	0.000	0.000	0.000
409	A	2368	LEU	0	-0.027	-0.016	91.092	0.000	0.000	0.000	0.000	0.000	0.000
410	A	2369	GLU	-1	-0.761	-0.883	91.477	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	2370	ALA	0	0.010	0.010	92.163	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2371	GLN	0	-0.044	-0.008	87.738	0.000	0.000	0.000	0.000	0.000	0.000
413	A	2372	ILE	0	0.002	0.002	87.473	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2373	ALA	0	-0.013	-0.003	87.665	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2374	THR	0	-0.052	-0.045	86.946	0.000	0.000	0.000	0.000	0.000	0.000
416	A	2375	GLY	0	0.049	0.034	83.347	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2376	GLY	0	-0.020	-0.003	82.870	0.000	0.000	0.000	0.000	0.000	0.000
418	A	2377	ILE	0	0.012	0.011	84.767	0.000	0.000	0.000	0.000	0.000	0.000
419	A	2378	ILE	0	-0.018	-0.007	83.103	0.000	0.000	0.000	0.000	0.000	0.000
420	A	2379	ASP	-1	-0.766	-0.884	79.482	-0.012	-0.012	0.000	0.000	0.000	0.000
421	A	2380	PRO	0	-0.031	-0.023	81.991	0.000	0.000	0.000	0.000	0.000	0.000
422	A	2381	LYS	1	0.842	0.905	76.962	0.013	0.013	0.000	0.000	0.000	0.000
423	A	2382	GLU	-1	-0.879	-0.925	75.080	-0.015	-0.015	0.000	0.000	0.000	0.000
424	A	2383	SER	0	-0.012	0.009	77.508	0.000	0.000	0.000	0.000	0.000	0.000
425	A	2384	HIS	1	0.795	0.892	75.992	0.012	0.012	0.000	0.000	0.000	0.000
426	A	2385	ARG	1	0.814	0.918	79.503	0.009	0.009	0.000	0.000	0.000	0.000
427	A	2386	LEU	0	-0.022	-0.011	78.733	0.000	0.000	0.000	0.000	0.000	0.000
428	A	2387	PRO	0	0.000	-0.007	77.434	0.000	0.000	0.000	0.000	0.000	0.000
429	A	2388	VAL	0	0.033	0.013	80.743	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2389	ASP	-1	-0.875	-0.928	79.254	-0.007	-0.007	0.000	0.000	0.000	0.000
431	A	2390	ILE	0	-0.020	-0.016	76.519	0.000	0.000	0.000	0.000	0.000	0.000
432	A	2391	ALA	0	-0.012	-0.008	80.177	0.000	0.000	0.000	0.000	0.000	0.000
433	A	2392	TYR	0	-0.009	-0.013	83.500	0.000	0.000	0.000	0.000	0.000	0.000
434	A	2393	LYS	1	0.915	0.965	75.859	0.010	0.010	0.000	0.000	0.000	0.000
435	A	2394	ARG	1	0.722	0.826	74.906	0.011	0.011	0.000	0.000	0.000	0.000
436	A	2395	GLY	0	0.007	0.015	82.099	0.000	0.000	0.000	0.000	0.000	0.000
437	A	2396	TYR	0	-0.083	-0.053	81.120	0.000	0.000	0.000	0.000	0.000	0.000
438	A	2397	PHE	0	0.035	-0.006	86.821	0.000	0.000	0.000	0.000	0.000	0.000
439	A	2398	ASN	0	0.011	-0.008	88.339	0.000	0.000	0.000	0.000	0.000	0.000
440	A	2399	GLU	-1	-0.776	-0.843	87.584	-0.005	-0.005	0.000	0.000	0.000	0.000
441	A	2400	GLU	-1	-0.937	-0.982	90.440	-0.005	-0.005	0.000	0.000	0.000	0.000
442	A	2401	LEU	0	-0.078	-0.030	93.010	0.000	0.000	0.000	0.000	0.000	0.000
443	A	2402	SER	0	-0.019	-0.045	88.951	0.000	0.000	0.000	0.000	0.000	0.000
444	A	2403	GLU	-1	-0.928	-0.951	91.909	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	2404	ILE	0	-0.009	0.012	94.447	0.000	0.000	0.000	0.000	0.000	0.000
446	A	2405	LEU	0	-0.027	-0.025	93.255	0.000	0.000	0.000	0.000	0.000	0.000
447	A	2406	SER	0	-0.113	-0.049	92.988	0.000	0.000	0.000	0.000	0.000	0.000
448	A	2407	ASP	-1	-0.815	-0.898	94.562	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	2408	PRO	0	-0.033	-0.002	98.230	0.000	0.000	0.000	0.000	0.000	0.000
450	A	2409	SER	0	0.010	-0.020	101.059	0.000	0.000	0.000	0.000	0.000	0.000
451	A	2410	ASP	-1	-1.002	-0.993	103.147	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	2411	ASP	-1	-0.921	-0.963	102.826	-0.005	-0.005	0.000	0.000	0.000	0.000
453	A	2412	THR	0	-0.036	-0.020	99.031	0.000	0.000	0.000	0.000	0.000	0.000
454	A	2413	LYS	1	0.820	0.928	100.680	0.004	0.004	0.000	0.000	0.000	0.000
455	A	2414	GLY	0	0.025	0.007	101.511	0.000	0.000	0.000	0.000	0.000	0.000
456	A	2415	PHE	0	-0.047	-0.019	97.130	0.000	0.000	0.000	0.000	0.000	0.000
457	A	2416	PHE	0	0.002	0.013	102.337	0.000	0.000	0.000	0.000	0.000	0.000
458	A	2417	ASP	-1	-0.712	-0.834	103.338	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	2418	PRO	0	-0.026	-0.018	104.051	0.000	0.000	0.000	0.000	0.000	0.000
460	A	2419	ASN	0	-0.109	-0.063	103.212	0.000	0.000	0.000	0.000	0.000	0.000
461	A	2420	THR	0	-0.063	-0.052	106.103	0.000	0.000	0.000	0.000	0.000	0.000
462	A	2421	GLU	-1	-0.802	-0.854	108.856	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	2422	GLU	-1	-0.824	-0.879	106.056	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	2423	ASN	0	-0.056	-0.044	105.826	0.000	0.000	0.000	0.000	0.000	0.000
465	A	2424	LEU	0	-0.035	-0.014	101.208	0.000	0.000	0.000	0.000	0.000	0.000
466	A	2425	THR	0	0.073	0.039	97.526	0.000	0.000	0.000	0.000	0.000	0.000
467	A	2426	TYR	0	-0.005	-0.022	92.226	0.000	0.000	0.000	0.000	0.000	0.000
468	A	2427	LEU	0	-0.017	-0.007	91.735	0.000	0.000	0.000	0.000	0.000	0.000
469	A	2428	GLN	0	0.076	0.036	94.895	0.000	0.000	0.000	0.000	0.000	0.000
470	A	2429	LEU	0	-0.013	0.002	98.125	0.000	0.000	0.000	0.000	0.000	0.000
471	A	2430	LYS	1	0.822	0.850	89.140	0.006	0.006	0.000	0.000	0.000	0.000
472	A	2431	GLU	-1	-0.942	-0.979	94.437	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	2432	ARG	1	0.742	0.852	95.609	0.004	0.004	0.000	0.000	0.000	0.000
474	A	2433	CYS	0	-0.113	-0.034	94.286	0.000	0.000	0.000	0.000	0.000	0.000
475	A	2434	ILE	0	-0.004	0.000	94.005	0.000	0.000	0.000	0.000	0.000	0.000
476	A	2435	LYS	1	0.909	0.951	84.388	0.006	0.006	0.000	0.000	0.000	0.000
477	A	2436	ASP	-1	-0.771	-0.861	89.677	-0.006	-0.006	0.000	0.000	0.000	0.000
478	A	2437	GLU	-1	-0.951	-0.988	85.834	-0.005	-0.005	0.000	0.000	0.000	0.000
479	A	2438	GLU	-1	-0.857	-0.923	84.623	-0.007	-0.007	0.000	0.000	0.000	0.000
480	A	2439	THR	0	-0.091	-0.049	84.701	0.000	0.000	0.000	0.000	0.000	0.000
481	A	2440	GLY	0	-0.029	-0.020	84.387	0.000	0.000	0.000	0.000	0.000	0.000
482	A	2441	LEU	0	-0.042	-0.015	85.353	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2442	CYM	-1	-0.758	-0.763	88.566	-0.006	-0.006	0.000	0.000	0.000	0.000
484	A	2443	LEU	0	-0.061	-0.031	91.453	0.000	0.000	0.000	0.000	0.000	0.000
485	A	2444	LEU	0	0.097	0.042	95.045	0.000	0.000	0.000	0.000	0.000	0.000
486	A	2445	PRO	0	-0.030	-0.010	98.120	0.000	0.000	0.000	0.000	0.000	0.000
487	A	2446	LEU	0	0.026	0.023	100.653	0.000	0.000	0.000	0.000	0.000	0.000
488	A	2447	LYS	1	0.900	0.943	104.191	0.004	0.004	0.000	0.000	0.000	0.000
489	A	2448	GLU	-1	-0.929	-0.955	107.262	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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