FMO DATABASE

FMODB ID: Y9K92

Calculation Name: 2F8Y-B-Xray547

Preferred Name: Neurogenic locus notch homolog protein 1

Target Type: SINGLE PROTEIN

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F8Y

Chain ID: B

ChEMBL ID: CHEMBL2146346

UniProt ID: P46531

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2270727.095415
FMO2-HF: Nuclear repulsion	2189622.731012
FMO2-HF: Total energy	-81104.364403
FMO2-MP2: Total energy	-81341.039284

3D Structure Molmil

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:1909:ALA)

Summations of interaction energy for fragment #1(A:1909:ALA)

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.
-78.071	-76.584	-0.01	-0.693	-0.784	-0.002

Interaction energy analysis for fragmet #1(A:1909:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.854 / q_NPA : 0.919

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	1911	ILE	0	0.020	0.025	3.872	0.710	2.197	-0.010	-0.693	-0.784	-0.002
4	A	1912	SER	0	0.004	0.008	6.124	2.419	2.419	0.000	0.000	0.000	0.000
5	A	1913	ASP	-1	-0.729	-0.842	8.560	-22.032	-22.032	0.000	0.000	0.000	0.000
6	A	1914	PHE	0	0.060	0.030	12.177	0.448	0.448	0.000	0.000	0.000	0.000
7	A	1915	ILE	0	-0.014	-0.014	8.817	1.015	1.015	0.000	0.000	0.000	0.000
8	A	1916	TYR	0	-0.039	-0.014	10.062	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	1917	GLN	0	0.022	0.020	11.759	0.681	0.681	0.000	0.000	0.000	0.000
10	A	1918	GLY	0	0.016	0.004	14.158	1.317	1.317	0.000	0.000	0.000	0.000
11	A	1919	ALA	0	-0.046	-0.018	13.545	0.717	0.717	0.000	0.000	0.000	0.000
12	A	1920	SER	0	-0.003	0.008	15.122	0.951	0.951	0.000	0.000	0.000	0.000
13	A	1921	LEU	0	-0.020	-0.016	18.653	-0.289	-0.289	0.000	0.000	0.000	0.000
14	A	1922	HIS	0	0.029	-0.010	20.299	0.156	0.156	0.000	0.000	0.000	0.000
15	A	1923	ASN	0	-0.083	-0.029	18.693	0.988	0.988	0.000	0.000	0.000	0.000
16	A	1924	GLN	0	-0.011	-0.014	15.653	-1.040	-1.040	0.000	0.000	0.000	0.000
17	A	1925	THR	0	-0.008	-0.004	20.072	0.102	0.102	0.000	0.000	0.000	0.000
18	A	1926	ASP	-1	-0.873	-0.936	19.493	-14.204	-14.204	0.000	0.000	0.000	0.000
19	A	1927	ARG	1	0.793	0.849	12.323	22.444	22.444	0.000	0.000	0.000	0.000
20	A	1928	THR	0	-0.036	-0.028	16.507	0.099	0.099	0.000	0.000	0.000	0.000
21	A	1929	GLY	0	0.086	0.056	19.671	0.444	0.444	0.000	0.000	0.000	0.000
22	A	1930	GLU	-1	-0.855	-0.893	17.760	-16.309	-16.309	0.000	0.000	0.000	0.000
23	A	1931	THR	0	0.067	0.007	21.680	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	1932	ALA	0	0.019	-0.007	22.075	-0.447	-0.447	0.000	0.000	0.000	0.000
25	A	1933	LEU	0	0.028	0.015	22.681	-0.300	-0.300	0.000	0.000	0.000	0.000
26	A	1934	HIS	0	0.046	0.048	21.291	-0.243	-0.243	0.000	0.000	0.000	0.000
27	A	1935	LEU	0	-0.018	0.000	16.566	-0.659	-0.659	0.000	0.000	0.000	0.000
28	A	1936	ALA	0	-0.030	-0.028	18.600	-0.539	-0.539	0.000	0.000	0.000	0.000
29	A	1937	ALA	0	0.011	0.014	20.795	-0.138	-0.138	0.000	0.000	0.000	0.000
30	A	1938	ARG	1	0.855	0.910	14.000	17.583	17.583	0.000	0.000	0.000	0.000
31	A	1939	TYR	0	-0.038	-0.031	11.546	-0.572	-0.572	0.000	0.000	0.000	0.000
32	A	1940	SER	0	0.049	0.024	16.822	0.316	0.316	0.000	0.000	0.000	0.000
33	A	1941	ARG	1	0.853	0.932	17.863	14.750	14.750	0.000	0.000	0.000	0.000
34	A	1942	SER	0	0.088	0.025	21.655	0.307	0.307	0.000	0.000	0.000	0.000
35	A	1943	ASP	-1	-0.843	-0.932	25.260	-10.445	-10.445	0.000	0.000	0.000	0.000
36	A	1944	ALA	0	-0.080	-0.030	23.456	0.256	0.256	0.000	0.000	0.000	0.000
37	A	1945	ALA	0	0.056	0.021	25.311	0.218	0.218	0.000	0.000	0.000	0.000
38	A	1946	LYS	1	0.870	0.941	26.811	10.239	10.239	0.000	0.000	0.000	0.000
39	A	1947	ARG	1	0.992	1.004	24.864	11.288	11.288	0.000	0.000	0.000	0.000
40	A	1948	LEU	0	-0.069	-0.031	25.006	0.168	0.168	0.000	0.000	0.000	0.000
41	A	1949	LEU	0	0.021	0.017	29.596	0.193	0.193	0.000	0.000	0.000	0.000
42	A	1950	GLU	-1	-0.935	-0.972	32.313	-8.784	-8.784	0.000	0.000	0.000	0.000
43	A	1951	ALA	0	-0.095	-0.043	31.990	0.255	0.255	0.000	0.000	0.000	0.000
44	A	1952	SER	0	-0.046	-0.024	34.079	0.122	0.122	0.000	0.000	0.000	0.000
45	A	1953	ALA	0	-0.045	-0.020	30.022	0.021	0.021	0.000	0.000	0.000	0.000
46	A	1954	ASP	-1	-0.849	-0.934	32.146	-9.141	-9.141	0.000	0.000	0.000	0.000
47	A	1955	ALA	0	-0.008	-0.010	30.194	-0.375	-0.375	0.000	0.000	0.000	0.000
48	A	1956	ASN	0	-0.013	-0.017	30.008	-0.414	-0.414	0.000	0.000	0.000	0.000
49	A	1957	ILE	0	-0.027	0.000	27.824	-0.042	-0.042	0.000	0.000	0.000	0.000
50	A	1958	GLN	0	0.002	-0.001	27.918	-0.208	-0.208	0.000	0.000	0.000	0.000
51	A	1959	ASP	-1	-0.785	-0.857	22.042	-13.638	-13.638	0.000	0.000	0.000	0.000
52	A	1960	ASN	0	-0.031	-0.036	21.815	0.812	0.812	0.000	0.000	0.000	0.000
53	A	1961	MET	0	-0.090	-0.045	20.867	-0.242	-0.242	0.000	0.000	0.000	0.000
54	A	1962	GLY	0	0.052	0.031	24.603	0.282	0.282	0.000	0.000	0.000	0.000
55	A	1963	ARG	1	0.814	0.881	18.844	14.997	14.997	0.000	0.000	0.000	0.000
56	A	1964	THR	0	0.084	0.033	25.762	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	1965	PRO	0	-0.028	-0.034	24.238	-0.483	-0.483	0.000	0.000	0.000	0.000
58	A	1966	LEU	0	0.038	0.032	24.677	-0.377	-0.377	0.000	0.000	0.000	0.000
59	A	1967	HIS	0	0.049	0.038	25.006	-0.383	-0.383	0.000	0.000	0.000	0.000
60	A	1968	ALA	0	-0.030	-0.005	20.719	-0.467	-0.467	0.000	0.000	0.000	0.000
61	A	1969	ALA	0	-0.016	-0.015	20.843	-0.572	-0.572	0.000	0.000	0.000	0.000
62	A	1970	VAL	0	0.009	-0.001	22.430	-0.299	-0.299	0.000	0.000	0.000	0.000
63	A	1971	SER	0	-0.068	-0.050	19.652	-0.215	-0.215	0.000	0.000	0.000	0.000
64	A	1972	ALA	0	-0.083	-0.039	17.812	-0.868	-0.868	0.000	0.000	0.000	0.000
65	A	1973	ASP	-1	-0.848	-0.919	18.863	-13.290	-13.290	0.000	0.000	0.000	0.000
66	A	1974	ALA	0	0.005	0.030	20.409	0.233	0.233	0.000	0.000	0.000	0.000
67	A	1975	GLN	0	0.064	0.002	21.993	0.634	0.634	0.000	0.000	0.000	0.000
68	A	1976	GLY	0	-0.027	-0.005	24.722	0.407	0.407	0.000	0.000	0.000	0.000
69	A	1977	VAL	0	-0.031	-0.018	22.811	0.408	0.408	0.000	0.000	0.000	0.000
70	A	1978	PHE	0	0.035	0.026	25.697	0.262	0.262	0.000	0.000	0.000	0.000
71	A	1979	GLN	0	-0.030	-0.026	27.350	0.671	0.671	0.000	0.000	0.000	0.000
72	A	1980	ILE	0	-0.090	-0.045	27.523	0.354	0.354	0.000	0.000	0.000	0.000
73	A	1981	LEU	0	-0.013	-0.006	26.258	0.287	0.287	0.000	0.000	0.000	0.000
74	A	1982	ILE	0	0.046	0.038	30.529	0.242	0.242	0.000	0.000	0.000	0.000
75	A	1983	ARG	1	0.867	0.950	33.186	9.132	9.132	0.000	0.000	0.000	0.000
76	A	1984	ASN	0	-0.060	-0.031	33.342	0.456	0.456	0.000	0.000	0.000	0.000
77	A	1985	ARG	1	0.958	0.969	35.285	7.223	7.223	0.000	0.000	0.000	0.000
78	A	1986	ALA	0	-0.013	-0.001	36.313	0.114	0.114	0.000	0.000	0.000	0.000
79	A	1987	THR	0	-0.043	-0.028	31.443	-0.104	-0.104	0.000	0.000	0.000	0.000
80	A	1988	ASP	-1	-0.859	-0.930	34.162	-8.562	-8.562	0.000	0.000	0.000	0.000
81	A	1989	LEU	0	-0.023	-0.025	33.050	-0.368	-0.368	0.000	0.000	0.000	0.000
82	A	1990	ASP	-1	-0.847	-0.918	33.533	-8.587	-8.587	0.000	0.000	0.000	0.000
83	A	1991	ALA	0	-0.022	0.007	31.457	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	1992	ARG	1	0.790	0.868	31.800	8.650	8.650	0.000	0.000	0.000	0.000
85	A	1993	MET	0	-0.040	-0.006	24.153	-0.250	-0.250	0.000	0.000	0.000	0.000
86	A	1994	HIS	0	-0.030	-0.021	27.451	0.502	0.502	0.000	0.000	0.000	0.000
87	A	1995	ASP	-1	-0.827	-0.891	27.599	-11.066	-11.066	0.000	0.000	0.000	0.000
88	A	1996	GLY	0	0.045	0.019	30.133	0.219	0.219	0.000	0.000	0.000	0.000
89	A	1997	THR	0	-0.077	-0.057	26.948	0.260	0.260	0.000	0.000	0.000	0.000
90	A	1998	THR	0	0.063	0.038	29.909	-0.200	-0.200	0.000	0.000	0.000	0.000
91	A	1999	PRO	0	-0.011	-0.014	28.521	-0.301	-0.301	0.000	0.000	0.000	0.000
92	A	2000	LEU	0	0.051	0.033	29.324	-0.248	-0.248	0.000	0.000	0.000	0.000
93	A	2001	ILE	0	-0.003	0.003	29.348	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	2002	LEU	0	-0.045	-0.022	23.428	-0.192	-0.192	0.000	0.000	0.000	0.000
95	A	2003	ALA	0	0.025	0.000	26.275	-0.354	-0.354	0.000	0.000	0.000	0.000
96	A	2004	ALA	0	-0.006	-0.001	28.084	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	2005	ARG	1	0.867	0.931	23.748	11.888	11.888	0.000	0.000	0.000	0.000
98	A	2006	LEU	0	-0.055	-0.031	21.182	-0.356	-0.356	0.000	0.000	0.000	0.000
99	A	2007	ALA	0	-0.038	0.003	23.770	-0.365	-0.365	0.000	0.000	0.000	0.000
100	A	2008	VAL	0	0.047	0.037	23.708	-0.233	-0.233	0.000	0.000	0.000	0.000
101	A	2009	GLU	-1	-0.815	-0.919	26.708	-10.550	-10.550	0.000	0.000	0.000	0.000
102	A	2010	GLY	0	0.049	0.023	30.045	0.240	0.240	0.000	0.000	0.000	0.000
103	A	2011	MET	0	-0.081	-0.029	24.223	0.150	0.150	0.000	0.000	0.000	0.000
104	A	2012	LEU	0	0.012	0.011	29.918	0.206	0.206	0.000	0.000	0.000	0.000
105	A	2013	GLU	-1	-0.909	-0.964	32.253	-8.584	-8.584	0.000	0.000	0.000	0.000
106	A	2014	ASP	-1	-0.839	-0.920	32.462	-8.941	-8.941	0.000	0.000	0.000	0.000
107	A	2015	LEU	0	-0.041	-0.011	30.280	0.200	0.200	0.000	0.000	0.000	0.000
108	A	2016	ILE	0	0.026	0.026	34.481	0.230	0.230	0.000	0.000	0.000	0.000
109	A	2017	ASN	0	-0.042	-0.021	37.406	0.420	0.420	0.000	0.000	0.000	0.000
110	A	2018	SER	0	-0.104	-0.069	36.080	0.229	0.229	0.000	0.000	0.000	0.000
111	A	2019	HIS	1	0.791	0.887	38.373	7.525	7.525	0.000	0.000	0.000	0.000
112	A	2020	ALA	0	0.058	0.041	35.733	0.089	0.089	0.000	0.000	0.000	0.000
113	A	2021	ASP	-1	-0.883	-0.955	37.745	-7.515	-7.515	0.000	0.000	0.000	0.000
114	A	2022	VAL	0	-0.026	-0.017	38.191	-0.217	-0.217	0.000	0.000	0.000	0.000
115	A	2023	ASN	0	-0.087	-0.052	39.006	-0.104	-0.104	0.000	0.000	0.000	0.000
116	A	2024	ALA	0	0.027	0.036	37.060	0.040	0.040	0.000	0.000	0.000	0.000
117	A	2025	VAL	0	-0.023	-0.019	36.418	-0.168	-0.168	0.000	0.000	0.000	0.000
118	A	2026	ASP	-1	-0.751	-0.856	32.137	-9.495	-9.495	0.000	0.000	0.000	0.000
119	A	2027	ASP	-1	-0.825	-0.921	33.365	-8.879	-8.879	0.000	0.000	0.000	0.000
120	A	2028	LEU	0	-0.121	-0.064	31.261	0.137	0.137	0.000	0.000	0.000	0.000
121	A	2029	GLY	0	0.054	0.026	35.499	0.197	0.197	0.000	0.000	0.000	0.000
122	A	2030	LYS	1	0.848	0.934	31.679	9.863	9.863	0.000	0.000	0.000	0.000
123	A	2031	SER	0	0.072	0.025	35.187	-0.189	-0.189	0.000	0.000	0.000	0.000
124	A	2032	ALA	0	0.033	0.000	33.427	-0.228	-0.228	0.000	0.000	0.000	0.000
125	A	2033	LEU	0	0.028	0.023	33.983	-0.198	-0.198	0.000	0.000	0.000	0.000
126	A	2034	HIS	0	0.025	0.016	35.661	-0.182	-0.182	0.000	0.000	0.000	0.000
127	A	2035	TRP	0	-0.037	-0.046	28.477	-0.386	-0.386	0.000	0.000	0.000	0.000
128	A	2036	ALA	0	0.017	0.013	31.221	-0.253	-0.253	0.000	0.000	0.000	0.000
129	A	2037	ALA	0	0.003	0.005	32.658	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	2038	ALA	0	-0.045	-0.015	31.154	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	2039	VAL	0	-0.053	-0.034	27.018	-0.200	-0.200	0.000	0.000	0.000	0.000
132	A	2040	ASN	0	0.000	0.005	29.099	0.066	0.066	0.000	0.000	0.000	0.000
133	A	2041	ASN	0	-0.026	0.012	29.096	0.238	0.238	0.000	0.000	0.000	0.000
134	A	2042	VAL	0	0.049	0.012	31.530	0.259	0.259	0.000	0.000	0.000	0.000
135	A	2043	ASP	-1	-0.884	-0.938	33.078	-8.951	-8.951	0.000	0.000	0.000	0.000
136	A	2044	ALA	0	0.017	0.000	32.142	0.242	0.242	0.000	0.000	0.000	0.000
137	A	2045	ALA	0	0.019	0.004	34.249	0.229	0.229	0.000	0.000	0.000	0.000
138	A	2046	VAL	0	-0.020	-0.006	36.898	0.291	0.291	0.000	0.000	0.000	0.000
139	A	2047	VAL	0	0.005	0.002	36.320	0.254	0.254	0.000	0.000	0.000	0.000
140	A	2048	LEU	0	0.009	0.004	34.780	0.193	0.193	0.000	0.000	0.000	0.000
141	A	2049	LEU	0	-0.022	-0.007	39.013	0.210	0.210	0.000	0.000	0.000	0.000
142	A	2050	LYS	1	0.866	0.932	41.958	7.172	7.172	0.000	0.000	0.000	0.000
143	A	2051	ASN	0	-0.073	-0.040	40.758	0.232	0.232	0.000	0.000	0.000	0.000
144	A	2052	GLY	0	0.006	0.013	43.126	0.002	0.002	0.000	0.000	0.000	0.000
145	A	2053	ALA	0	0.016	0.012	40.322	0.028	0.028	0.000	0.000	0.000	0.000
146	A	2054	ASN	0	-0.019	-0.022	42.311	0.159	0.159	0.000	0.000	0.000	0.000
147	A	2055	LYS	1	0.847	0.906	42.772	6.380	6.380	0.000	0.000	0.000	0.000
148	A	2056	ASP	-1	-0.843	-0.915	43.526	-6.760	-6.760	0.000	0.000	0.000	0.000
149	A	2057	MET	0	-0.079	-0.018	41.076	0.019	0.019	0.000	0.000	0.000	0.000
150	A	2058	GLN	0	-0.027	-0.022	42.397	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	2059	ASN	0	-0.034	-0.015	36.754	0.149	0.149	0.000	0.000	0.000	0.000
152	A	2060	ASN	0	-0.010	-0.019	38.127	0.294	0.294	0.000	0.000	0.000	0.000
153	A	2061	ARG	1	0.729	0.851	35.310	8.668	8.668	0.000	0.000	0.000	0.000
154	A	2062	GLU	-1	-0.880	-0.947	41.000	-6.773	-6.773	0.000	0.000	0.000	0.000
155	A	2063	GLU	-1	-0.755	-0.833	37.403	-8.504	-8.504	0.000	0.000	0.000	0.000
156	A	2064	THR	0	0.073	0.039	40.736	-0.128	-0.128	0.000	0.000	0.000	0.000
157	A	2065	PRO	0	-0.015	-0.015	38.196	-0.188	-0.188	0.000	0.000	0.000	0.000
158	A	2066	LEU	0	0.034	0.021	38.519	-0.190	-0.190	0.000	0.000	0.000	0.000
159	A	2067	PHE	0	0.042	0.015	39.041	-0.127	-0.127	0.000	0.000	0.000	0.000
160	A	2068	LEU	0	-0.011	-0.017	34.597	-0.170	-0.170	0.000	0.000	0.000	0.000
161	A	2069	ALA	0	-0.005	-0.004	35.432	-0.225	-0.225	0.000	0.000	0.000	0.000
162	A	2070	ALA	0	0.003	-0.002	36.491	-0.122	-0.122	0.000	0.000	0.000	0.000
163	A	2071	ARG	1	0.836	0.911	32.108	9.294	9.294	0.000	0.000	0.000	0.000
164	A	2072	GLU	-1	-0.828	-0.897	31.090	-9.910	-9.910	0.000	0.000	0.000	0.000
165	A	2073	GLY	0	-0.001	0.019	32.488	-0.205	-0.205	0.000	0.000	0.000	0.000
166	A	2074	SER	0	-0.056	-0.033	33.387	-0.112	-0.112	0.000	0.000	0.000	0.000
167	A	2075	TYR	0	0.031	0.007	34.712	0.210	0.210	0.000	0.000	0.000	0.000
168	A	2076	GLU	-1	-0.847	-0.919	34.944	-8.790	-8.790	0.000	0.000	0.000	0.000
169	A	2077	THR	0	-0.001	-0.016	34.640	0.191	0.191	0.000	0.000	0.000	0.000
170	A	2078	ALA	0	0.021	0.000	37.280	0.184	0.184	0.000	0.000	0.000	0.000
171	A	2079	LYS	1	0.873	0.934	39.926	7.373	7.373	0.000	0.000	0.000	0.000
172	A	2080	VAL	0	-0.008	0.001	39.000	0.201	0.201	0.000	0.000	0.000	0.000
173	A	2081	LEU	0	-0.012	-0.010	38.997	0.169	0.169	0.000	0.000	0.000	0.000
174	A	2082	LEU	0	0.008	0.012	42.728	0.174	0.174	0.000	0.000	0.000	0.000
175	A	2083	ASP	-1	-0.803	-0.860	44.844	-6.812	-6.812	0.000	0.000	0.000	0.000
176	A	2084	HIS	0	-0.099	-0.052	43.373	0.168	0.168	0.000	0.000	0.000	0.000
177	A	2085	PHE	0	-0.044	-0.033	46.782	0.105	0.105	0.000	0.000	0.000	0.000
178	A	2086	ALA	0	0.003	0.014	44.689	0.078	0.078	0.000	0.000	0.000	0.000
179	A	2087	ASN	0	-0.011	-0.014	46.670	0.055	0.055	0.000	0.000	0.000	0.000
180	A	2088	ARG	1	0.788	0.868	46.932	6.183	6.183	0.000	0.000	0.000	0.000
181	A	2089	ASP	-1	-0.913	-0.964	48.020	-6.215	-6.215	0.000	0.000	0.000	0.000
182	A	2090	ILE	0	-0.076	-0.025	46.425	0.072	0.072	0.000	0.000	0.000	0.000
183	A	2091	THR	0	0.005	0.006	46.571	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	2092	ASP	-1	-0.770	-0.880	42.212	-7.488	-7.488	0.000	0.000	0.000	0.000
185	A	2093	HIS	0	-0.042	-0.033	40.516	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	2094	MET	0	-0.132	-0.061	43.045	0.075	0.075	0.000	0.000	0.000	0.000
187	A	2095	ASP	-1	-0.908	-0.945	45.929	-6.311	-6.311	0.000	0.000	0.000	0.000
188	A	2096	ARG	1	0.720	0.849	40.433	7.647	7.647	0.000	0.000	0.000	0.000
189	A	2097	LEU	0	0.044	0.024	45.520	-0.081	-0.081	0.000	0.000	0.000	0.000
190	A	2098	PRO	0	-0.022	-0.026	42.538	-0.164	-0.164	0.000	0.000	0.000	0.000
191	A	2099	ARG	1	0.788	0.846	42.734	6.417	6.417	0.000	0.000	0.000	0.000
192	A	2100	ASP	-1	-0.832	-0.917	44.667	-6.751	-6.751	0.000	0.000	0.000	0.000
193	A	2101	ILE	0	-0.013	0.002	38.452	-0.131	-0.131	0.000	0.000	0.000	0.000
194	A	2102	ALA	0	0.024	0.013	39.767	-0.212	-0.212	0.000	0.000	0.000	0.000
195	A	2103	GLN	0	-0.003	0.000	40.707	0.010	0.010	0.000	0.000	0.000	0.000
196	A	2104	GLU	-1	-0.907	-0.946	40.587	-7.629	-7.629	0.000	0.000	0.000	0.000
197	A	2105	ARG	1	0.778	0.884	32.083	9.098	9.098	0.000	0.000	0.000	0.000
198	A	2106	MET	0	-0.050	-0.020	36.953	-0.157	-0.157	0.000	0.000	0.000	0.000
199	A	2107	HIS	0	0.030	0.035	33.663	0.009	0.009	0.000	0.000	0.000	0.000
200	A	2108	HIS	0	0.001	-0.022	38.742	0.261	0.261	0.000	0.000	0.000	0.000
201	A	2109	ASP	-1	-0.864	-0.921	39.333	-7.673	-7.673	0.000	0.000	0.000	0.000
202	A	2110	ILE	0	-0.010	0.016	37.645	0.104	0.104	0.000	0.000	0.000	0.000
203	A	2111	VAL	0	-0.022	-0.011	41.312	0.157	0.157	0.000	0.000	0.000	0.000
204	A	2112	ARG	1	0.848	0.920	42.869	7.378	7.378	0.000	0.000	0.000	0.000
205	A	2113	LEU	0	0.023	0.015	41.509	0.127	0.127	0.000	0.000	0.000	0.000
206	A	2114	LEU	0	-0.028	-0.020	43.290	0.113	0.113	0.000	0.000	0.000	0.000
207	A	2115	ASP	-1	-0.799	-0.861	46.567	-6.333	-6.333	0.000	0.000	0.000	0.000
208	A	2116	GLU	-1	-1.024	-1.013	46.702	-6.748	-6.748	0.000	0.000	0.000	0.000
209	A	2117	TYR	-1	-0.933	-0.956	46.603	-6.048	-6.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1909:ALA)