FMO DATABASE

FMODB ID: YVM42

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2000919.471695
FMO2-HF: Nuclear repulsion	1927013.190251
FMO2-HF: Total energy	-73906.281444
FMO2-MP2: Total energy	-74122.019166

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.
-1.502	1.002	0.004	-1.283	-1.225	0.005

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 : 0.006 / q_NPA : -0.005

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	0.007	3.500	-0.643	1.861	0.004	-1.283	-1.225	0.005
4	A	1894	LYS	1	0.930	0.978	5.291	-0.730	-0.730	0.000	0.000	0.000	0.000
5	A	1895	VAL	0	0.040	0.012	7.682	0.157	0.157	0.000	0.000	0.000	0.000
6	A	1896	LEU	0	-0.015	0.012	11.178	0.072	0.072	0.000	0.000	0.000	0.000
7	A	1897	PHE	0	0.077	0.041	14.275	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	1898	THR	0	-0.012	-0.023	17.824	0.054	0.054	0.000	0.000	0.000	0.000
9	A	1899	GLY	0	-0.003	0.013	21.053	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	1900	VAL	0	0.024	0.030	21.293	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	1901	VAL	0	0.006	0.014	22.573	0.005	0.005	0.000	0.000	0.000	0.000
12	A	1902	ASP	-1	-0.747	-0.902	19.955	-0.298	-0.298	0.000	0.000	0.000	0.000
13	A	1903	ALA	0	0.055	0.027	20.272	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	1904	ARG	1	0.885	0.955	20.752	0.280	0.280	0.000	0.000	0.000	0.000
15	A	1905	GLY	0	0.027	0.014	18.338	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	1906	GLU	-1	-0.903	-0.960	16.239	-0.261	-0.261	0.000	0.000	0.000	0.000
17	A	1907	ARG	1	0.911	0.940	15.925	0.194	0.194	0.000	0.000	0.000	0.000
18	A	1908	ALA	0	-0.033	-0.021	16.278	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	1909	VAL	0	0.025	0.021	10.777	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	1910	LEU	0	0.010	0.008	11.502	-0.155	-0.155	0.000	0.000	0.000	0.000
21	A	1911	ALA	0	-0.059	-0.024	12.893	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	1912	LEU	0	-0.039	-0.019	11.456	0.035	0.035	0.000	0.000	0.000	0.000
23	A	1913	GLY	0	0.007	0.021	9.086	-0.270	-0.270	0.000	0.000	0.000	0.000
24	A	1914	GLY	0	-0.006	-0.001	7.102	-0.425	-0.425	0.000	0.000	0.000	0.000
25	A	1915	SER	0	-0.070	-0.040	7.094	0.432	0.432	0.000	0.000	0.000	0.000
26	A	1916	LEU	0	0.025	0.007	9.319	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	1917	ALA	0	-0.059	-0.020	10.482	0.092	0.092	0.000	0.000	0.000	0.000
28	A	1918	GLY	0	-0.001	-0.017	11.507	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	1919	SER	0	-0.041	-0.041	13.416	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	1920	ALA	0	0.058	0.006	13.280	0.039	0.039	0.000	0.000	0.000	0.000
31	A	1921	ALA	0	-0.001	0.000	13.126	0.035	0.035	0.000	0.000	0.000	0.000
32	A	1922	GLU	-1	-0.832	-0.883	9.736	0.752	0.752	0.000	0.000	0.000	0.000
33	A	1923	ALA	0	-0.033	-0.007	8.578	0.211	0.211	0.000	0.000	0.000	0.000
34	A	1924	SER	0	0.000	0.006	6.376	0.199	0.199	0.000	0.000	0.000	0.000
35	A	1925	HIS	0	0.070	0.033	7.255	-0.074	-0.074	0.000	0.000	0.000	0.000
36	A	1926	LEU	0	-0.023	-0.001	11.721	0.079	0.079	0.000	0.000	0.000	0.000
37	A	1927	VAL	0	-0.001	0.012	14.941	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	1928	THR	0	-0.064	-0.078	17.407	0.052	0.052	0.000	0.000	0.000	0.000
39	A	1929	ASP	-1	-0.800	-0.894	21.190	-0.145	-0.145	0.000	0.000	0.000	0.000
40	A	1930	ARG	1	0.828	0.942	24.384	0.084	0.084	0.000	0.000	0.000	0.000
41	A	1931	ILE	0	-0.023	-0.002	24.825	0.004	0.004	0.000	0.000	0.000	0.000
42	A	1932	ARG	1	0.842	0.899	24.485	0.088	0.088	0.000	0.000	0.000	0.000
43	A	1933	ARG	1	0.830	0.887	25.586	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	1934	THR	0	-0.014	-0.015	23.254	0.011	0.011	0.000	0.000	0.000	0.000
45	A	1935	VAL	0	0.057	0.018	21.602	0.000	0.000	0.000	0.000	0.000	0.000
46	A	1936	LYS	1	0.921	0.967	18.122	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	1937	PHE	0	0.055	0.032	19.124	0.011	0.011	0.000	0.000	0.000	0.000
48	A	1938	LEU	0	0.035	0.013	20.579	0.003	0.003	0.000	0.000	0.000	0.000
49	A	1939	CYS	0	-0.043	-0.009	18.011	0.017	0.017	0.000	0.000	0.000	0.000
50	A	1940	ALA	0	-0.010	-0.010	15.988	0.037	0.037	0.000	0.000	0.000	0.000
51	A	1941	LEU	0	0.005	0.001	16.578	0.002	0.002	0.000	0.000	0.000	0.000
52	A	1942	GLY	0	0.026	0.018	19.057	0.002	0.002	0.000	0.000	0.000	0.000
53	A	1943	ARG	1	0.858	0.932	9.606	-0.730	-0.730	0.000	0.000	0.000	0.000
54	A	1944	GLY	0	0.044	0.041	14.986	0.025	0.025	0.000	0.000	0.000	0.000
55	A	1945	ILE	0	-0.065	-0.005	11.258	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	1946	PRO	0	-0.025	-0.024	10.856	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	1947	ILE	0	0.008	0.009	13.996	0.016	0.016	0.000	0.000	0.000	0.000
58	A	1948	LEU	0	-0.035	-0.014	13.321	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	1949	SER	0	0.084	0.035	17.616	0.019	0.019	0.000	0.000	0.000	0.000
60	A	1950	LEU	0	-0.012	-0.028	18.864	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	1951	ASP	-1	-0.889	-0.941	20.353	-0.308	-0.308	0.000	0.000	0.000	0.000
62	A	1952	TRP	0	-0.021	-0.008	10.077	0.036	0.036	0.000	0.000	0.000	0.000
63	A	1953	LEU	0	0.015	0.011	13.210	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	1954	HIS	0	-0.071	-0.041	16.510	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	1955	GLN	0	0.016	0.004	18.856	0.017	0.017	0.000	0.000	0.000	0.000
66	A	1956	SER	0	0.034	0.006	14.326	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	1957	ARG	1	0.901	0.955	16.268	0.432	0.432	0.000	0.000	0.000	0.000
68	A	1958	LYS	1	0.863	0.934	17.880	0.351	0.351	0.000	0.000	0.000	0.000
69	A	1959	ALA	0	0.006	0.021	16.746	0.033	0.033	0.000	0.000	0.000	0.000
70	A	1960	GLY	0	0.001	0.012	16.558	0.017	0.017	0.000	0.000	0.000	0.000
71	A	1961	PHE	0	-0.034	-0.026	11.496	-0.066	-0.066	0.000	0.000	0.000	0.000
72	A	1962	PHE	0	-0.022	-0.022	8.498	0.114	0.114	0.000	0.000	0.000	0.000
73	A	1963	LEU	0	0.014	0.016	11.172	-0.081	-0.081	0.000	0.000	0.000	0.000
74	A	1964	PRO	0	0.012	0.017	11.907	-0.145	-0.145	0.000	0.000	0.000	0.000
75	A	1965	PRO	0	-0.007	-0.021	11.136	0.083	0.083	0.000	0.000	0.000	0.000
76	A	1966	ASP	-1	-0.901	-0.953	13.918	-0.482	-0.482	0.000	0.000	0.000	0.000
77	A	1967	GLU	-1	-0.899	-0.948	16.807	-0.252	-0.252	0.000	0.000	0.000	0.000
78	A	1968	TYR	0	-0.046	-0.025	16.356	0.035	0.035	0.000	0.000	0.000	0.000
79	A	1969	VAL	0	-0.004	0.004	17.949	0.015	0.015	0.000	0.000	0.000	0.000
80	A	1970	VAL	0	-0.028	-0.012	19.611	0.014	0.014	0.000	0.000	0.000	0.000
81	A	1971	THR	0	0.023	0.006	22.135	0.014	0.014	0.000	0.000	0.000	0.000
82	A	1972	ASP	-1	-0.749	-0.879	25.545	-0.085	-0.085	0.000	0.000	0.000	0.000
83	A	1973	PRO	0	0.070	0.034	28.253	0.013	0.013	0.000	0.000	0.000	0.000
84	A	1974	GLU	-1	-0.903	-0.955	31.297	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	1975	GLN	0	0.008	-0.015	29.714	0.014	0.014	0.000	0.000	0.000	0.000
86	A	1976	GLU	-1	-0.855	-0.922	26.934	-0.081	-0.081	0.000	0.000	0.000	0.000
87	A	1977	LYS	1	0.928	0.969	30.833	0.057	0.057	0.000	0.000	0.000	0.000
88	A	1978	ASN	0	-0.079	-0.037	33.885	0.009	0.009	0.000	0.000	0.000	0.000
89	A	1979	PHE	0	-0.026	-0.014	30.823	0.008	0.008	0.000	0.000	0.000	0.000
90	A	1980	GLY	0	-0.038	-0.008	33.450	0.007	0.007	0.000	0.000	0.000	0.000
91	A	1981	PHE	0	-0.067	-0.051	25.708	0.007	0.007	0.000	0.000	0.000	0.000
92	A	1982	SER	0	0.080	0.053	26.992	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	1983	LEU	0	0.012	0.003	21.394	0.014	0.014	0.000	0.000	0.000	0.000
94	A	1984	GLN	0	0.052	0.019	19.641	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	1985	ASP	-1	-0.879	-0.940	22.470	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	1986	ALA	0	-0.045	-0.037	24.332	0.015	0.015	0.000	0.000	0.000	0.000
97	A	1987	LEU	0	-0.021	-0.023	17.584	0.023	0.023	0.000	0.000	0.000	0.000
98	A	1988	SER	0	-0.049	-0.026	19.503	0.009	0.009	0.000	0.000	0.000	0.000
99	A	1989	ARG	1	0.862	0.925	21.160	0.009	0.009	0.000	0.000	0.000	0.000
100	A	1990	ALA	0	0.018	0.022	19.207	0.017	0.017	0.000	0.000	0.000	0.000
101	A	1991	ARG	1	0.818	0.891	15.068	0.143	0.143	0.000	0.000	0.000	0.000
102	A	1992	GLU	-1	-0.962	-0.950	18.010	0.088	0.088	0.000	0.000	0.000	0.000
103	A	1993	ARG	1	0.926	0.951	20.797	-0.060	-0.060	0.000	0.000	0.000	0.000
104	A	1994	ARG	1	0.823	0.889	17.728	-0.264	-0.264	0.000	0.000	0.000	0.000
105	A	1995	LEU	0	-0.013	-0.005	21.423	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	1996	LEU	0	-0.065	-0.038	23.702	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	1997	GLU	-1	-0.869	-0.925	23.443	0.240	0.240	0.000	0.000	0.000	0.000
108	A	1998	GLY	0	-0.001	-0.001	25.089	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	1999	TYR	0	-0.070	-0.042	27.366	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	2000	GLU	-1	-0.857	-0.908	27.611	0.177	0.177	0.000	0.000	0.000	0.000
111	A	2001	ILE	0	-0.002	-0.007	27.921	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	2002	TYR	0	0.002	0.015	29.754	0.007	0.007	0.000	0.000	0.000	0.000
113	A	2003	VAL	0	-0.005	0.004	29.690	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	2004	THR	0	-0.042	-0.056	32.900	0.002	0.002	0.000	0.000	0.000	0.000
115	A	2005	PRO	0	-0.009	-0.027	35.136	0.001	0.001	0.000	0.000	0.000	0.000
116	A	2006	GLY	0	0.007	0.013	35.758	0.000	0.000	0.000	0.000	0.000	0.000
117	A	2007	VAL	0	-0.075	-0.019	32.535	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	2008	GLN	0	-0.012	0.006	32.667	0.002	0.002	0.000	0.000	0.000	0.000
119	A	2009	PRO	0	0.004	-0.023	27.838	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	2010	PRO	0	0.071	0.033	29.183	0.005	0.005	0.000	0.000	0.000	0.000
121	A	2011	PRO	0	0.026	0.014	28.910	0.009	0.009	0.000	0.000	0.000	0.000
122	A	2012	PRO	0	0.022	0.011	26.257	0.010	0.010	0.000	0.000	0.000	0.000
123	A	2013	GLN	0	0.049	0.020	24.347	0.007	0.007	0.000	0.000	0.000	0.000
124	A	2014	MET	0	-0.013	0.002	24.483	0.003	0.003	0.000	0.000	0.000	0.000
125	A	2015	GLY	0	0.032	0.003	25.176	0.005	0.005	0.000	0.000	0.000	0.000
126	A	2016	GLU	-1	-0.922	-0.960	19.949	0.231	0.231	0.000	0.000	0.000	0.000
127	A	2017	ILE	0	0.021	-0.016	20.414	0.021	0.021	0.000	0.000	0.000	0.000
128	A	2018	ILE	0	-0.024	-0.004	22.211	0.003	0.003	0.000	0.000	0.000	0.000
129	A	2019	SER	0	-0.008	-0.005	19.564	0.009	0.009	0.000	0.000	0.000	0.000
130	A	2020	CYS	0	-0.082	-0.035	17.469	0.049	0.049	0.000	0.000	0.000	0.000
131	A	2021	CYS	0	-0.034	0.008	18.253	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	2022	GLY	0	-0.007	-0.002	20.074	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	2023	GLY	0	0.036	0.041	20.952	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	2024	THR	0	-0.024	-0.023	23.086	0.032	0.032	0.000	0.000	0.000	0.000
135	A	2025	TYR	0	0.000	-0.001	24.703	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	2026	LEU	0	-0.004	-0.018	26.385	0.009	0.009	0.000	0.000	0.000	0.000
137	A	2027	PRO	0	0.021	0.016	27.886	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	2028	SER	0	-0.037	-0.019	30.344	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	2029	MET	0	0.002	0.009	33.668	0.001	0.001	0.000	0.000	0.000	0.000
140	A	2030	PRO	0	0.014	0.016	34.999	0.000	0.000	0.000	0.000	0.000	0.000
141	A	2031	ARG	1	0.935	0.949	36.921	-0.105	-0.105	0.000	0.000	0.000	0.000
142	A	2032	SER	0	0.021	0.010	39.223	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	2033	TYR	0	0.069	0.038	38.953	0.005	0.005	0.000	0.000	0.000	0.000
144	A	2034	LYS	1	0.943	0.971	31.952	-0.142	-0.142	0.000	0.000	0.000	0.000
145	A	2035	PRO	0	0.035	0.013	35.691	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	2036	GLN	0	0.010	0.004	31.648	0.008	0.008	0.000	0.000	0.000	0.000
147	A	2037	ARG	1	0.792	0.910	32.182	-0.122	-0.122	0.000	0.000	0.000	0.000
148	A	2038	VAL	0	0.003	-0.011	32.303	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	2039	VAL	0	-0.013	-0.010	33.818	0.008	0.008	0.000	0.000	0.000	0.000
150	A	2040	ILE	0	-0.021	0.002	31.485	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	2041	THR	0	0.032	-0.016	34.789	0.001	0.001	0.000	0.000	0.000	0.000
152	A	2042	CYS	0	-0.008	-0.011	37.738	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	2043	PRO	0	0.053	0.025	40.103	0.002	0.002	0.000	0.000	0.000	0.000
154	A	2044	GLN	0	0.048	0.016	40.174	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	2045	ASP	-1	-0.773	-0.845	38.526	0.071	0.071	0.000	0.000	0.000	0.000
156	A	2046	PHE	0	0.034	0.014	42.141	0.004	0.004	0.000	0.000	0.000	0.000
157	A	2047	PRO	0	-0.022	-0.014	44.472	0.002	0.002	0.000	0.000	0.000	0.000
158	A	2048	HIS	0	-0.013	-0.011	40.034	0.005	0.005	0.000	0.000	0.000	0.000
159	A	2049	CYS	0	-0.018	0.006	41.316	0.005	0.005	0.000	0.000	0.000	0.000
160	A	2050	SER	0	0.002	0.003	42.807	0.000	0.000	0.000	0.000	0.000	0.000
161	A	2051	ILE	0	0.000	-0.010	41.621	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	2052	PRO	0	0.038	0.008	39.503	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	2053	LEU	0	0.040	0.014	41.775	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	2054	ARG	1	0.877	0.956	45.168	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	2055	VAL	0	-0.047	-0.021	41.276	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	2056	GLY	0	0.019	0.025	43.639	0.002	0.002	0.000	0.000	0.000	0.000
167	A	2057	LEU	0	-0.053	-0.034	37.707	0.002	0.002	0.000	0.000	0.000	0.000
168	A	2058	PRO	0	-0.008	0.013	37.401	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	2059	LEU	0	0.003	-0.004	38.394	0.006	0.006	0.000	0.000	0.000	0.000
170	A	2060	LEU	0	0.006	0.007	34.550	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	2061	SER	0	0.059	0.036	36.837	0.004	0.004	0.000	0.000	0.000	0.000
172	A	2062	PRO	0	0.077	0.015	33.006	0.004	0.004	0.000	0.000	0.000	0.000
173	A	2063	GLU	-1	-0.795	-0.845	32.016	0.036	0.036	0.000	0.000	0.000	0.000
174	A	2064	PHE	0	0.002	0.017	30.735	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	2065	LEU	0	-0.007	-0.006	27.050	0.003	0.003	0.000	0.000	0.000	0.000
176	A	2066	LEU	0	-0.030	-0.016	28.160	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	2067	THR	0	-0.038	-0.039	29.163	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	2068	GLY	0	0.010	0.013	29.594	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	2069	VAL	0	0.009	-0.018	23.214	0.000	0.000	0.000	0.000	0.000	0.000
180	A	2070	LEU	0	-0.040	-0.010	24.807	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	2071	LYS	1	0.948	0.984	26.101	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	2072	GLN	0	0.000	0.008	22.692	0.005	0.005	0.000	0.000	0.000	0.000
183	A	2073	GLU	-1	-0.945	-0.984	26.082	0.015	0.015	0.000	0.000	0.000	0.000
184	A	2074	ALA	0	-0.014	0.001	28.981	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	2075	LYS	1	0.977	0.987	30.724	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	2076	PRO	0	0.007	-0.001	33.514	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	2077	GLU	-1	-0.876	-0.958	35.769	0.050	0.050	0.000	0.000	0.000	0.000
188	A	2078	ALA	0	-0.034	-0.002	37.666	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	2079	PHE	0	-0.038	-0.021	34.612	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	2080	VAL	0	0.017	0.007	38.376	0.004	0.004	0.000	0.000	0.000	0.000
191	A	2081	LEU	0	-0.047	-0.026	39.723	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	2082	SER	0	0.009	0.014	42.607	0.000	0.000	0.000	0.000	0.000	0.000
193	A	2083	PRO	0	-0.020	-0.009	46.379	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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