FMO DATABASE

FMODB ID: 1N3MZ

Calculation Name: 2AZM-A-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphoserine

ligand 3-letter code: SEP

PDB ID: 2AZM

Chain ID: A

ChEMBL ID:

UniProt ID: P16104

Base Structure: X-ray

Registration Date: 2023-09-23

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2005763.798898
FMO2-HF: Nuclear repulsion	1931856.476775
FMO2-HF: Total energy	-73907.322123
FMO2-MP2: Total energy	-74123.031667

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:1891:THR)

Summations of interaction energy for fragment #1(A:1891: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.
-0.93	0.854	0.013	-0.859	-0.938	0.002

Interaction energy analysis for fragmet #1(A:1891:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.019

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	1893	PRO	0	-0.005	0.001	3.508	-2.760	-0.976	0.013	-0.859	-0.938	0.002
4	A	1894	LYS	1	0.896	0.952	5.702	1.808	1.808	0.000	0.000	0.000	0.000
5	A	1895	VAL	0	0.032	0.018	7.623	0.225	0.225	0.000	0.000	0.000	0.000
6	A	1896	LEU	0	0.011	0.011	10.774	0.158	0.158	0.000	0.000	0.000	0.000
7	A	1897	PHE	0	0.069	0.030	13.789	0.005	0.005	0.000	0.000	0.000	0.000
8	A	1898	THR	0	-0.016	-0.039	17.352	0.035	0.035	0.000	0.000	0.000	0.000
9	A	1899	GLY	0	0.007	0.021	20.527	0.000	0.000	0.000	0.000	0.000	0.000
10	A	1900	VAL	0	-0.008	0.012	20.637	0.013	0.013	0.000	0.000	0.000	0.000
11	A	1901	VAL	0	0.010	0.003	22.833	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	1902	ASP	-1	-0.742	-0.868	20.220	-0.338	-0.338	0.000	0.000	0.000	0.000
13	A	1903	ALA	0	0.062	0.030	20.329	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	1904	ARG	1	0.846	0.923	20.993	0.221	0.221	0.000	0.000	0.000	0.000
15	A	1905	GLY	0	0.048	0.014	18.020	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	1906	GLU	-1	-0.938	-0.969	16.268	-0.427	-0.427	0.000	0.000	0.000	0.000
17	A	1907	ARG	1	0.965	0.969	15.831	0.202	0.202	0.000	0.000	0.000	0.000
18	A	1908	ALA	0	-0.029	-0.012	16.675	0.024	0.024	0.000	0.000	0.000	0.000
19	A	1909	VAL	0	0.007	0.003	10.724	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	1910	LEU	0	-0.001	0.001	11.890	-0.080	-0.080	0.000	0.000	0.000	0.000
21	A	1911	ALA	0	-0.060	-0.030	13.142	0.038	0.038	0.000	0.000	0.000	0.000
22	A	1912	LEU	0	-0.041	-0.001	11.634	0.093	0.093	0.000	0.000	0.000	0.000
23	A	1913	GLY	0	0.002	0.011	9.304	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	1914	GLY	0	-0.007	-0.002	7.509	-0.319	-0.319	0.000	0.000	0.000	0.000
25	A	1915	SER	0	-0.066	-0.044	7.013	0.479	0.479	0.000	0.000	0.000	0.000
26	A	1916	LEU	0	0.036	0.008	9.396	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	1917	ALA	0	-0.056	-0.017	10.609	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	1918	GLY	0	-0.003	-0.008	11.530	0.099	0.099	0.000	0.000	0.000	0.000
29	A	1919	SER	0	-0.013	-0.020	13.232	0.079	0.079	0.000	0.000	0.000	0.000
30	A	1920	ALA	0	0.041	0.001	13.200	-0.079	-0.079	0.000	0.000	0.000	0.000
31	A	1921	ALA	0	0.011	0.011	13.477	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	1922	GLU	-1	-0.833	-0.891	9.080	-0.646	-0.646	0.000	0.000	0.000	0.000
33	A	1923	ALA	0	-0.023	0.001	8.288	-0.199	-0.199	0.000	0.000	0.000	0.000
34	A	1924	SER	0	0.026	-0.007	5.280	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	1925	HIS	0	0.063	0.048	6.776	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	1926	LEU	0	-0.035	-0.013	10.465	0.041	0.041	0.000	0.000	0.000	0.000
37	A	1927	VAL	0	-0.005	0.009	14.097	0.024	0.024	0.000	0.000	0.000	0.000
38	A	1928	THR	0	-0.050	-0.064	16.576	0.040	0.040	0.000	0.000	0.000	0.000
39	A	1929	ASP	-1	-0.794	-0.881	20.341	-0.232	-0.232	0.000	0.000	0.000	0.000
40	A	1930	ARG	1	0.733	0.820	23.550	0.169	0.169	0.000	0.000	0.000	0.000
41	A	1931	ILE	0	-0.016	0.008	23.809	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	1932	ARG	1	0.839	0.895	23.555	0.248	0.248	0.000	0.000	0.000	0.000
43	A	1933	ARG	1	0.804	0.886	24.437	0.101	0.101	0.000	0.000	0.000	0.000
44	A	1934	THR	0	-0.011	-0.004	22.652	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	1935	VAL	0	0.062	0.018	21.271	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	1936	LYS	1	0.909	0.955	17.928	0.370	0.370	0.000	0.000	0.000	0.000
47	A	1937	PHE	0	0.038	0.021	17.999	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	1938	LEU	0	0.029	0.016	19.454	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	1939	CYS	0	-0.032	-0.007	17.289	0.012	0.012	0.000	0.000	0.000	0.000
50	A	1940	ALA	0	0.012	-0.001	14.934	0.001	0.001	0.000	0.000	0.000	0.000
51	A	1941	LEU	0	-0.011	-0.005	15.600	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	1942	GLY	0	0.050	0.015	18.191	0.014	0.014	0.000	0.000	0.000	0.000
53	A	1943	ARG	1	0.827	0.910	9.316	0.427	0.427	0.000	0.000	0.000	0.000
54	A	1944	GLY	0	0.040	0.031	13.877	0.002	0.002	0.000	0.000	0.000	0.000
55	A	1945	ILE	0	-0.064	-0.009	10.543	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	1946	PRO	0	-0.001	-0.010	10.430	0.077	0.077	0.000	0.000	0.000	0.000
57	A	1947	ILE	0	0.002	0.006	13.277	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	1948	LEU	0	-0.024	-0.006	13.047	0.029	0.029	0.000	0.000	0.000	0.000
59	A	1949	SER	0	0.035	-0.013	17.171	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	1950	LEU	0	-0.004	-0.024	18.364	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	1951	ASP	-1	-0.851	-0.896	19.271	-0.285	-0.285	0.000	0.000	0.000	0.000
62	A	1952	TRP	0	0.008	0.010	9.729	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	1953	LEU	0	-0.014	0.017	13.065	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	1954	HIS	0	-0.036	-0.044	16.443	0.064	0.064	0.000	0.000	0.000	0.000
65	A	1955	GLN	0	0.041	0.033	19.137	0.045	0.045	0.000	0.000	0.000	0.000
66	A	1956	SER	0	0.015	-0.003	14.738	0.014	0.014	0.000	0.000	0.000	0.000
67	A	1957	ARG	1	0.894	0.948	16.725	0.327	0.327	0.000	0.000	0.000	0.000
68	A	1958	LYS	1	0.810	0.903	18.321	0.229	0.229	0.000	0.000	0.000	0.000
69	A	1959	ALA	0	0.005	0.019	17.286	0.030	0.030	0.000	0.000	0.000	0.000
70	A	1960	GLY	0	-0.004	0.007	17.021	0.041	0.041	0.000	0.000	0.000	0.000
71	A	1961	PHE	0	-0.025	-0.018	12.113	0.017	0.017	0.000	0.000	0.000	0.000
72	A	1962	PHE	0	-0.014	-0.023	9.019	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	1963	LEU	0	0.016	0.015	11.583	0.068	0.068	0.000	0.000	0.000	0.000
74	A	1964	PRO	0	0.012	0.020	12.642	-0.141	-0.141	0.000	0.000	0.000	0.000
75	A	1965	PRO	0	-0.005	-0.019	11.726	0.010	0.010	0.000	0.000	0.000	0.000
76	A	1966	ASP	-1	-0.872	-0.948	14.257	-0.299	-0.299	0.000	0.000	0.000	0.000
77	A	1967	GLU	-1	-0.933	-0.965	17.209	-0.157	-0.157	0.000	0.000	0.000	0.000
78	A	1968	TYR	0	-0.025	-0.018	16.899	0.015	0.015	0.000	0.000	0.000	0.000
79	A	1969	VAL	0	-0.004	0.000	17.329	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	1970	VAL	0	-0.056	-0.026	19.219	0.029	0.029	0.000	0.000	0.000	0.000
81	A	1971	THR	0	0.007	0.019	21.654	0.014	0.014	0.000	0.000	0.000	0.000
82	A	1972	ASP	-1	-0.753	-0.865	25.098	-0.168	-0.168	0.000	0.000	0.000	0.000
83	A	1973	PRO	0	0.067	0.026	27.630	0.007	0.007	0.000	0.000	0.000	0.000
84	A	1974	GLU	-1	-0.849	-0.887	30.759	-0.115	-0.115	0.000	0.000	0.000	0.000
85	A	1975	GLN	0	0.043	-0.002	28.758	0.017	0.017	0.000	0.000	0.000	0.000
86	A	1976	GLU	-1	-0.833	-0.913	26.355	-0.157	-0.157	0.000	0.000	0.000	0.000
87	A	1977	LYS	1	0.966	0.985	29.877	0.089	0.089	0.000	0.000	0.000	0.000
88	A	1978	ASN	0	-0.085	-0.037	32.876	0.012	0.012	0.000	0.000	0.000	0.000
89	A	1979	PHE	0	0.008	0.000	30.077	0.004	0.004	0.000	0.000	0.000	0.000
90	A	1980	GLY	0	0.003	0.009	32.522	0.004	0.004	0.000	0.000	0.000	0.000
91	A	1981	PHE	0	-0.090	-0.058	24.950	0.005	0.005	0.000	0.000	0.000	0.000
92	A	1982	SER	0	0.039	0.002	26.258	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	1983	LEU	0	0.018	-0.005	20.668	0.002	0.002	0.000	0.000	0.000	0.000
94	A	1984	GLN	0	0.102	0.047	19.206	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	1985	ASP	-1	-0.874	-0.890	21.921	-0.108	-0.108	0.000	0.000	0.000	0.000
96	A	1986	ALA	0	-0.007	0.002	23.239	0.007	0.007	0.000	0.000	0.000	0.000
97	A	1987	LEU	0	-0.004	-0.013	16.748	0.002	0.002	0.000	0.000	0.000	0.000
98	A	1988	SER	0	-0.058	-0.042	18.658	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	1989	ARG	1	0.832	0.903	20.608	0.111	0.111	0.000	0.000	0.000	0.000
100	A	1990	ALA	0	-0.001	0.016	18.187	0.013	0.013	0.000	0.000	0.000	0.000
101	A	1991	ARG	1	0.789	0.894	14.993	0.298	0.298	0.000	0.000	0.000	0.000
102	A	1992	GLU	-1	-0.837	-0.872	17.380	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	1993	ARG	1	0.797	0.865	20.529	0.044	0.044	0.000	0.000	0.000	0.000
104	A	1994	ARG	1	0.839	0.912	17.739	0.077	0.077	0.000	0.000	0.000	0.000
105	A	1995	LEU	0	-0.005	0.005	21.320	0.008	0.008	0.000	0.000	0.000	0.000
106	A	1996	LEU	0	-0.050	-0.032	23.507	0.004	0.004	0.000	0.000	0.000	0.000
107	A	1997	GLU	-1	-0.833	-0.911	22.759	0.002	0.002	0.000	0.000	0.000	0.000
108	A	1998	GLY	0	-0.021	-0.008	25.168	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1999	TYR	0	-0.037	-0.025	27.411	0.000	0.000	0.000	0.000	0.000	0.000
110	A	2000	GLU	-1	-0.819	-0.888	27.797	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	2001	ILE	0	0.014	0.010	27.432	0.000	0.000	0.000	0.000	0.000	0.000
112	A	2002	TYR	0	0.007	0.009	29.666	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	2003	VAL	0	-0.010	-0.012	29.402	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	2004	THR	0	-0.033	-0.016	32.767	0.001	0.001	0.000	0.000	0.000	0.000
115	A	2005	PRO	0	-0.029	-0.035	34.978	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	2006	GLY	0	0.029	0.022	35.425	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	2007	VAL	0	-0.061	-0.015	31.831	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	2008	GLN	0	-0.031	-0.006	32.012	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	2009	PRO	0	0.018	-0.009	26.849	0.001	0.001	0.000	0.000	0.000	0.000
120	A	2010	PRO	0	0.066	0.024	28.941	0.005	0.005	0.000	0.000	0.000	0.000
121	A	2011	PRO	0	0.024	0.013	28.499	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	2012	PRO	0	0.016	0.007	25.823	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	2013	GLN	0	-0.035	-0.027	22.917	0.001	0.001	0.000	0.000	0.000	0.000
124	A	2014	MET	0	-0.010	0.007	24.208	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	2015	GLY	0	0.049	0.014	24.922	0.001	0.001	0.000	0.000	0.000	0.000
126	A	2016	GLU	-1	-0.837	-0.909	19.572	-0.200	-0.200	0.000	0.000	0.000	0.000
127	A	2017	ILE	0	0.015	-0.006	20.025	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	2018	ILE	0	-0.021	-0.003	21.615	0.001	0.001	0.000	0.000	0.000	0.000
129	A	2019	SER	0	-0.006	-0.014	19.569	0.011	0.011	0.000	0.000	0.000	0.000
130	A	2020	CYS	0	-0.102	-0.037	17.052	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	2021	CYS	0	-0.045	-0.017	17.840	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	2022	GLY	0	-0.027	-0.013	19.954	0.011	0.011	0.000	0.000	0.000	0.000
133	A	2023	GLY	0	0.036	0.033	20.636	0.012	0.012	0.000	0.000	0.000	0.000
134	A	2024	THR	0	-0.028	-0.021	23.344	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	2025	TYR	0	0.020	0.014	24.468	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	2026	LEU	0	-0.009	-0.006	26.228	0.007	0.007	0.000	0.000	0.000	0.000
137	A	2027	PRO	0	0.020	0.015	27.177	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	2028	SER	0	-0.052	-0.041	29.641	0.003	0.003	0.000	0.000	0.000	0.000
139	A	2029	MET	0	-0.003	0.018	33.056	0.001	0.001	0.000	0.000	0.000	0.000
140	A	2030	PRO	0	0.016	0.018	34.667	0.004	0.004	0.000	0.000	0.000	0.000
141	A	2031	ARG	1	0.940	0.950	36.600	0.022	0.022	0.000	0.000	0.000	0.000
142	A	2032	SER	0	0.041	0.018	38.898	0.001	0.001	0.000	0.000	0.000	0.000
143	A	2033	TYR	0	0.060	0.040	38.677	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	2034	LYS	1	0.813	0.902	31.500	0.017	0.017	0.000	0.000	0.000	0.000
145	A	2035	PRO	0	0.051	0.031	35.579	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	2036	GLN	0	0.034	0.013	31.479	0.004	0.004	0.000	0.000	0.000	0.000
147	A	2037	ARG	1	0.789	0.896	32.173	0.014	0.014	0.000	0.000	0.000	0.000
148	A	2038	VAL	0	-0.005	-0.016	32.261	0.001	0.001	0.000	0.000	0.000	0.000
149	A	2039	VAL	0	-0.021	-0.013	34.000	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	2040	ILE	0	0.006	0.019	30.768	0.000	0.000	0.000	0.000	0.000	0.000
151	A	2041	THR	0	0.015	-0.034	34.246	0.001	0.001	0.000	0.000	0.000	0.000
152	A	2042	CYS	0	-0.031	-0.014	37.156	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	2043	PRO	0	0.061	0.026	39.509	0.002	0.002	0.000	0.000	0.000	0.000
154	A	2044	GLN	0	0.070	0.021	39.565	0.005	0.005	0.000	0.000	0.000	0.000
155	A	2045	ASP	-1	-0.778	-0.868	37.995	-0.059	-0.059	0.000	0.000	0.000	0.000
156	A	2046	PHE	0	0.040	0.011	41.601	0.002	0.002	0.000	0.000	0.000	0.000
157	A	2047	PRO	0	-0.016	-0.007	44.028	0.002	0.002	0.000	0.000	0.000	0.000
158	A	2048	HIS	0	0.009	0.006	39.804	0.004	0.004	0.000	0.000	0.000	0.000
159	A	2049	CYS	0	-0.016	-0.007	41.576	0.001	0.001	0.000	0.000	0.000	0.000
160	A	2050	SER	0	0.015	0.018	42.713	0.003	0.003	0.000	0.000	0.000	0.000
161	A	2051	ILE	0	-0.011	-0.004	41.185	0.002	0.002	0.000	0.000	0.000	0.000
162	A	2052	PRO	0	0.041	0.003	39.276	0.002	0.002	0.000	0.000	0.000	0.000
163	A	2053	LEU	0	0.043	0.025	41.653	0.002	0.002	0.000	0.000	0.000	0.000
164	A	2054	ARG	1	0.837	0.920	45.099	0.025	0.025	0.000	0.000	0.000	0.000
165	A	2055	VAL	0	-0.050	-0.019	40.958	0.002	0.002	0.000	0.000	0.000	0.000
166	A	2056	GLY	0	0.023	0.018	42.702	0.001	0.001	0.000	0.000	0.000	0.000
167	A	2057	LEU	0	-0.045	-0.022	37.037	0.000	0.000	0.000	0.000	0.000	0.000
168	A	2058	PRO	0	-0.030	0.005	37.317	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	2059	LEU	0	0.020	0.001	37.938	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	2060	LEU	0	-0.004	0.003	33.873	0.001	0.001	0.000	0.000	0.000	0.000
171	A	2061	SER	0	0.062	0.017	36.250	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	2062	PRO	0	0.047	0.011	32.144	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	2063	GLU	-1	-0.787	-0.824	31.275	-0.106	-0.106	0.000	0.000	0.000	0.000
174	A	2064	PHE	0	0.016	0.010	30.299	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	2065	LEU	0	-0.034	-0.019	26.740	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	2066	LEU	0	-0.013	-0.020	27.424	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	2067	THR	0	-0.013	-0.024	28.653	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	2068	GLY	0	0.009	0.014	28.677	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	2069	VAL	0	0.002	-0.011	22.500	0.000	0.000	0.000	0.000	0.000	0.000
180	A	2070	LEU	0	-0.050	-0.005	23.896	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	2071	LYS	1	0.878	0.940	25.004	0.085	0.085	0.000	0.000	0.000	0.000
182	A	2072	GLN	0	-0.003	-0.011	21.591	0.011	0.011	0.000	0.000	0.000	0.000
183	A	2073	GLU	-1	-0.887	-0.944	25.083	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	2074	ALA	0	-0.003	0.003	28.053	0.000	0.000	0.000	0.000	0.000	0.000
185	A	2075	LYS	1	0.902	0.947	29.792	0.072	0.072	0.000	0.000	0.000	0.000
186	A	2076	PRO	0	0.010	0.005	32.997	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	2077	GLU	-1	-0.851	-0.949	35.163	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	2078	ALA	0	-0.048	-0.016	36.508	0.001	0.001	0.000	0.000	0.000	0.000
189	A	2079	PHE	0	-0.012	-0.007	33.519	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	2080	VAL	0	0.016	0.012	37.834	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	2081	LEU	0	-0.059	-0.025	38.869	0.000	0.000	0.000	0.000	0.000	0.000
192	A	2082	SER	0	0.006	0.014	42.068	0.002	0.002	0.000	0.000	0.000	0.000
193	A	2083	PRO	0	-0.017	-0.008	45.797	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1891:THR)