FMO DATABASE

FMODB ID: VQ691

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2002525.827201
FMO2-HF: Nuclear repulsion	1928618.72176
FMO2-HF: Total energy	-73907.105442
FMO2-MP2: Total energy	-74122.842898

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.
-0.661	0.963	0.003	-0.784	-0.843	0

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 : -0.010 / 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].
3	A	1893	PRO	0	0.001	0.008	3.640	-2.590	-0.966	0.003	-0.784	-0.843
4	A	1894	LYS	1	0.896	0.942	5.610	1.939	1.939	0.000	0.000	0.000
5	A	1895	VAL	0	0.020	0.003	7.442	0.266	0.266	0.000	0.000	0.000
6	A	1896	LEU	0	-0.002	0.010	10.678	0.185	0.185	0.000	0.000	0.000
7	A	1897	PHE	0	0.071	0.036	13.649	0.005	0.005	0.000	0.000	0.000
8	A	1898	THR	0	-0.009	-0.040	17.198	0.035	0.035	0.000	0.000	0.000
9	A	1899	GLY	0	-0.007	0.009	20.273	0.004	0.004	0.000	0.000	0.000
10	A	1900	VAL	0	0.015	0.022	20.823	0.018	0.018	0.000	0.000	0.000
11	A	1901	VAL	0	0.010	0.017	22.200	-0.022	-0.022	0.000	0.000	0.000
12	A	1902	ASP	-1	-0.740	-0.881	20.015	-0.388	-0.388	0.000	0.000	0.000
13	A	1903	ALA	0	0.052	0.025	20.220	-0.040	-0.040	0.000	0.000	0.000
14	A	1904	ARG	1	0.847	0.927	20.838	0.247	0.247	0.000	0.000	0.000
15	A	1905	GLY	0	0.028	0.008	18.195	-0.013	-0.013	0.000	0.000	0.000
16	A	1906	GLU	-1	-0.935	-0.973	16.362	-0.507	-0.507	0.000	0.000	0.000
17	A	1907	ARG	1	0.932	0.950	15.996	0.243	0.243	0.000	0.000	0.000
18	A	1908	ALA	0	-0.034	-0.018	16.357	0.002	0.002	0.000	0.000	0.000
19	A	1909	VAL	0	0.016	0.020	10.804	-0.039	-0.039	0.000	0.000	0.000
20	A	1910	LEU	0	0.008	0.006	11.552	-0.131	-0.131	0.000	0.000	0.000
21	A	1911	ALA	0	-0.055	-0.022	12.909	0.026	0.026	0.000	0.000	0.000
22	A	1912	LEU	0	-0.040	-0.018	11.518	0.093	0.093	0.000	0.000	0.000
23	A	1913	GLY	0	0.008	0.020	9.121	-0.016	-0.016	0.000	0.000	0.000
24	A	1914	GLY	0	-0.008	0.000	7.145	-0.425	-0.425	0.000	0.000	0.000
25	A	1915	SER	0	-0.068	-0.040	7.040	0.550	0.550	0.000	0.000	0.000
26	A	1916	LEU	0	0.028	0.007	9.379	-0.181	-0.181	0.000	0.000	0.000
27	A	1917	ALA	0	-0.046	-0.012	10.175	0.026	0.026	0.000	0.000	0.000
28	A	1918	GLY	0	-0.013	-0.016	11.457	0.113	0.113	0.000	0.000	0.000
29	A	1919	SER	0	-0.022	-0.028	13.175	0.091	0.091	0.000	0.000	0.000
30	A	1920	ALA	0	0.056	0.007	12.673	-0.092	-0.092	0.000	0.000	0.000
31	A	1921	ALA	0	-0.001	0.000	12.326	-0.070	-0.070	0.000	0.000	0.000
32	A	1922	GLU	-1	-0.821	-0.872	9.443	-0.707	-0.707	0.000	0.000	0.000
33	A	1923	ALA	0	-0.024	0.002	7.960	-0.254	-0.254	0.000	0.000	0.000
34	A	1924	SER	0	0.002	-0.016	5.282	-0.080	-0.080	0.000	0.000	0.000
35	A	1925	HIS	0	0.066	0.052	7.213	-0.109	-0.109	0.000	0.000	0.000
36	A	1926	LEU	0	-0.031	0.000	10.499	0.044	0.044	0.000	0.000	0.000
37	A	1927	VAL	0	-0.011	0.005	13.985	0.028	0.028	0.000	0.000	0.000
38	A	1928	THR	0	-0.066	-0.076	16.417	0.044	0.044	0.000	0.000	0.000
39	A	1929	ASP	-1	-0.783	-0.886	20.185	-0.266	-0.266	0.000	0.000	0.000
40	A	1930	ARG	1	0.715	0.831	23.500	0.195	0.195	0.000	0.000	0.000
41	A	1931	ILE	0	-0.022	0.008	23.682	-0.024	-0.024	0.000	0.000	0.000
42	A	1932	ARG	1	0.846	0.902	23.369	0.281	0.281	0.000	0.000	0.000
43	A	1933	ARG	1	0.827	0.888	24.485	0.121	0.121	0.000	0.000	0.000
44	A	1934	THR	0	-0.005	0.013	22.504	-0.002	-0.002	0.000	0.000	0.000
45	A	1935	VAL	0	0.066	0.018	20.943	-0.008	-0.008	0.000	0.000	0.000
46	A	1936	LYS	1	0.916	0.967	17.459	0.433	0.433	0.000	0.000	0.000
47	A	1937	PHE	0	0.036	0.017	18.117	-0.033	-0.033	0.000	0.000	0.000
48	A	1938	LEU	0	0.032	0.015	19.576	-0.007	-0.007	0.000	0.000	0.000
49	A	1939	CYS	0	-0.036	-0.013	17.170	0.010	0.010	0.000	0.000	0.000
50	A	1940	ALA	0	-0.016	-0.012	15.056	-0.004	-0.004	0.000	0.000	0.000
51	A	1941	LEU	0	0.001	0.000	15.670	-0.019	-0.019	0.000	0.000	0.000
52	A	1942	GLY	0	0.043	0.016	18.253	0.014	0.014	0.000	0.000	0.000
53	A	1943	ARG	1	0.857	0.918	9.034	0.579	0.579	0.000	0.000	0.000
54	A	1944	GLY	0	0.036	0.037	14.360	0.006	0.006	0.000	0.000	0.000
55	A	1945	ILE	0	-0.056	-0.005	10.347	-0.011	-0.011	0.000	0.000	0.000
56	A	1946	PRO	0	-0.019	-0.019	10.562	0.102	0.102	0.000	0.000	0.000
57	A	1947	ILE	0	0.006	0.005	13.457	-0.077	-0.077	0.000	0.000	0.000
58	A	1948	LEU	0	-0.038	-0.013	13.271	0.040	0.040	0.000	0.000	0.000
59	A	1949	SER	0	0.054	-0.007	17.122	-0.017	-0.017	0.000	0.000	0.000
60	A	1950	LEU	0	-0.005	-0.024	18.426	-0.050	-0.050	0.000	0.000	0.000
61	A	1951	ASP	-1	-0.874	-0.908	20.052	-0.295	-0.295	0.000	0.000	0.000
62	A	1952	TRP	0	-0.005	0.003	9.730	-0.022	-0.022	0.000	0.000	0.000
63	A	1953	LEU	0	0.007	0.020	12.933	0.001	0.001	0.000	0.000	0.000
64	A	1954	HIS	0	-0.015	-0.024	16.415	0.067	0.067	0.000	0.000	0.000
65	A	1955	GLN	0	0.079	0.045	18.958	0.029	0.029	0.000	0.000	0.000
66	A	1956	SER	0	0.025	0.001	14.325	0.015	0.015	0.000	0.000	0.000
67	A	1957	ARG	1	0.908	0.956	16.297	0.370	0.370	0.000	0.000	0.000
68	A	1958	LYS	1	0.803	0.901	17.880	0.245	0.245	0.000	0.000	0.000
69	A	1959	ALA	0	-0.001	0.017	17.060	0.031	0.031	0.000	0.000	0.000
70	A	1960	GLY	0	0.003	0.011	16.719	0.044	0.044	0.000	0.000	0.000
71	A	1961	PHE	0	-0.038	-0.026	12.112	0.014	0.014	0.000	0.000	0.000
72	A	1962	PHE	0	-0.011	-0.020	8.681	-0.105	-0.105	0.000	0.000	0.000
73	A	1963	LEU	0	0.007	0.010	11.355	0.118	0.118	0.000	0.000	0.000
74	A	1964	PRO	0	0.005	0.013	11.920	-0.153	-0.153	0.000	0.000	0.000
75	A	1965	PRO	0	-0.009	-0.024	11.181	0.000	0.000	0.000	0.000	0.000
76	A	1966	ASP	-1	-0.883	-0.950	13.934	-0.264	-0.264	0.000	0.000	0.000
77	A	1967	GLU	-1	-0.906	-0.950	16.818	-0.156	-0.156	0.000	0.000	0.000
78	A	1968	TYR	0	-0.043	-0.029	16.366	0.008	0.008	0.000	0.000	0.000
79	A	1969	VAL	0	-0.007	0.004	17.866	-0.038	-0.038	0.000	0.000	0.000
80	A	1970	VAL	0	-0.025	-0.010	19.541	0.030	0.030	0.000	0.000	0.000
81	A	1971	THR	0	0.024	0.014	21.703	0.015	0.015	0.000	0.000	0.000
82	A	1972	ASP	-1	-0.743	-0.856	25.254	-0.182	-0.182	0.000	0.000	0.000
83	A	1973	PRO	0	0.085	0.038	27.685	0.007	0.007	0.000	0.000	0.000
84	A	1974	GLU	-1	-0.847	-0.903	30.851	-0.131	-0.131	0.000	0.000	0.000
85	A	1975	GLN	0	0.038	-0.005	28.789	0.019	0.019	0.000	0.000	0.000
86	A	1976	GLU	-1	-0.857	-0.917	26.598	-0.168	-0.168	0.000	0.000	0.000
87	A	1977	LYS	1	0.930	0.966	30.115	0.098	0.098	0.000	0.000	0.000
88	A	1978	ASN	0	-0.075	-0.036	32.833	0.014	0.014	0.000	0.000	0.000
89	A	1979	PHE	0	0.011	0.008	29.817	0.003	0.003	0.000	0.000	0.000
90	A	1980	GLY	0	-0.011	0.002	32.413	0.004	0.004	0.000	0.000	0.000
91	A	1981	PHE	0	-0.069	-0.046	24.774	0.005	0.005	0.000	0.000	0.000
92	A	1982	SER	0	0.039	0.004	26.808	-0.007	-0.007	0.000	0.000	0.000
93	A	1983	LEU	0	0.021	0.000	20.896	0.000	0.000	0.000	0.000	0.000
94	A	1984	GLN	0	0.083	0.032	19.725	-0.041	-0.041	0.000	0.000	0.000
95	A	1985	ASP	-1	-0.861	-0.893	22.288	-0.117	-0.117	0.000	0.000	0.000
96	A	1986	ALA	0	-0.028	-0.026	23.627	0.008	0.008	0.000	0.000	0.000
97	A	1987	LEU	0	-0.015	-0.021	17.024	-0.007	-0.007	0.000	0.000	0.000
98	A	1988	SER	0	-0.053	-0.035	19.047	-0.004	-0.004	0.000	0.000	0.000
99	A	1989	ARG	1	0.846	0.920	20.932	0.123	0.123	0.000	0.000	0.000
100	A	1990	ALA	0	0.017	0.026	18.514	0.014	0.014	0.000	0.000	0.000
101	A	1991	ARG	1	0.819	0.909	14.961	0.354	0.354	0.000	0.000	0.000
102	A	1992	GLU	-1	-0.852	-0.879	17.726	-0.005	-0.005	0.000	0.000	0.000
103	A	1993	ARG	1	0.800	0.872	20.729	0.052	0.052	0.000	0.000	0.000
104	A	1994	ARG	1	0.831	0.900	17.553	0.117	0.117	0.000	0.000	0.000
105	A	1995	LEU	0	-0.004	-0.001	21.093	0.012	0.012	0.000	0.000	0.000
106	A	1996	LEU	0	-0.063	-0.042	23.294	0.009	0.009	0.000	0.000	0.000
107	A	1997	GLU	-1	-0.865	-0.921	23.103	-0.004	-0.004	0.000	0.000	0.000
108	A	1998	GLY	0	0.004	0.003	24.894	0.000	0.000	0.000	0.000	0.000
109	A	1999	TYR	0	-0.065	-0.039	27.149	0.001	0.001	0.000	0.000	0.000
110	A	2000	GLU	-1	-0.804	-0.873	27.410	-0.020	-0.020	0.000	0.000	0.000
111	A	2001	ILE	0	0.004	-0.006	27.622	0.000	0.000	0.000	0.000	0.000
112	A	2002	TYR	0	0.012	0.020	29.421	-0.002	-0.002	0.000	0.000	0.000
113	A	2003	VAL	0	-0.010	-0.001	29.146	-0.002	-0.002	0.000	0.000	0.000
114	A	2004	THR	0	-0.024	-0.024	32.420	0.002	0.002	0.000	0.000	0.000
115	A	2005	PRO	0	-0.022	-0.033	34.594	-0.006	-0.006	0.000	0.000	0.000
116	A	2006	GLY	0	0.019	0.019	35.154	-0.004	-0.004	0.000	0.000	0.000
117	A	2007	VAL	0	-0.067	-0.020	31.787	-0.002	-0.002	0.000	0.000	0.000
118	A	2008	GLN	0	-0.029	0.001	31.882	-0.011	-0.011	0.000	0.000	0.000
119	A	2009	PRO	0	0.013	-0.016	26.885	0.001	0.001	0.000	0.000	0.000
120	A	2010	PRO	0	0.076	0.029	28.667	0.006	0.006	0.000	0.000	0.000
121	A	2011	PRO	0	0.015	0.008	28.270	-0.009	-0.009	0.000	0.000	0.000
122	A	2012	PRO	0	0.031	0.018	25.740	-0.003	-0.003	0.000	0.000	0.000
123	A	2013	GLN	0	-0.014	-0.015	22.815	0.001	0.001	0.000	0.000	0.000
124	A	2014	MET	0	-0.016	-0.001	23.806	-0.010	-0.010	0.000	0.000	0.000
125	A	2015	GLY	0	0.034	0.006	24.690	0.001	0.001	0.000	0.000	0.000
126	A	2016	GLU	-1	-0.849	-0.915	19.353	-0.228	-0.228	0.000	0.000	0.000
127	A	2017	ILE	0	0.009	-0.017	19.836	-0.015	-0.015	0.000	0.000	0.000
128	A	2018	ILE	0	-0.020	0.000	21.610	0.000	0.000	0.000	0.000	0.000
129	A	2019	SER	0	-0.015	-0.015	19.407	0.012	0.012	0.000	0.000	0.000
130	A	2020	CYS	0	-0.090	-0.032	16.916	-0.006	-0.006	0.000	0.000	0.000
131	A	2021	CYS	0	-0.041	-0.008	17.733	-0.016	-0.016	0.000	0.000	0.000
132	A	2022	GLY	0	-0.008	-0.001	19.693	0.014	0.014	0.000	0.000	0.000
133	A	2023	GLY	0	0.038	0.043	20.685	0.015	0.015	0.000	0.000	0.000
134	A	2024	THR	0	-0.030	-0.025	22.858	0.000	0.000	0.000	0.000	0.000
135	A	2025	TYR	0	-0.002	-0.002	24.481	-0.003	-0.003	0.000	0.000	0.000
136	A	2026	LEU	0	-0.003	-0.018	26.118	0.008	0.008	0.000	0.000	0.000
137	A	2027	PRO	0	0.017	0.015	27.684	-0.003	-0.003	0.000	0.000	0.000
138	A	2028	SER	0	-0.027	-0.015	30.124	0.001	0.001	0.000	0.000	0.000
139	A	2029	MET	0	0.000	0.008	33.517	0.000	0.000	0.000	0.000	0.000
140	A	2030	PRO	0	0.011	0.014	34.664	0.004	0.004	0.000	0.000	0.000
141	A	2031	ARG	1	0.941	0.953	36.774	0.024	0.024	0.000	0.000	0.000
142	A	2032	SER	0	0.034	0.017	39.176	0.002	0.002	0.000	0.000	0.000
143	A	2033	TYR	0	0.061	0.039	38.834	-0.002	-0.002	0.000	0.000	0.000
144	A	2034	LYS	1	0.847	0.920	31.688	0.020	0.020	0.000	0.000	0.000
145	A	2035	PRO	0	0.047	0.025	35.631	-0.004	-0.004	0.000	0.000	0.000
146	A	2036	GLN	0	0.027	0.007	31.411	0.005	0.005	0.000	0.000	0.000
147	A	2037	ARG	1	0.785	0.894	31.921	0.017	0.017	0.000	0.000	0.000
148	A	2038	VAL	0	0.006	-0.009	31.876	0.001	0.001	0.000	0.000	0.000
149	A	2039	VAL	0	-0.016	-0.008	33.452	-0.001	-0.001	0.000	0.000	0.000
150	A	2040	ILE	0	-0.020	-0.001	30.815	0.000	0.000	0.000	0.000	0.000
151	A	2041	THR	0	0.032	-0.024	34.238	0.001	0.001	0.000	0.000	0.000
152	A	2042	CYS	0	-0.017	-0.010	37.145	-0.004	-0.004	0.000	0.000	0.000
153	A	2043	PRO	0	0.059	0.028	39.427	0.003	0.003	0.000	0.000	0.000
154	A	2044	GLN	0	0.056	0.021	39.323	0.006	0.006	0.000	0.000	0.000
155	A	2045	ASP	-1	-0.794	-0.875	37.905	-0.067	-0.067	0.000	0.000	0.000
156	A	2046	PHE	0	0.057	0.022	41.560	0.002	0.002	0.000	0.000	0.000
157	A	2047	PRO	0	-0.025	-0.014	43.986	0.002	0.002	0.000	0.000	0.000
158	A	2048	HIS	0	-0.015	-0.009	39.588	0.004	0.004	0.000	0.000	0.000
159	A	2049	CYS	0	-0.022	0.004	40.926	0.000	0.000	0.000	0.000	0.000
160	A	2050	SER	0	0.002	0.003	42.377	0.003	0.003	0.000	0.000	0.000
161	A	2051	ILE	0	-0.004	-0.013	41.384	0.002	0.002	0.000	0.000	0.000
162	A	2052	PRO	0	0.049	0.014	39.091	0.002	0.002	0.000	0.000	0.000
163	A	2053	LEU	0	0.043	0.018	41.466	0.002	0.002	0.000	0.000	0.000
164	A	2054	ARG	1	0.862	0.948	44.817	0.028	0.028	0.000	0.000	0.000
165	A	2055	VAL	0	-0.049	-0.023	41.066	0.002	0.002	0.000	0.000	0.000
166	A	2056	GLY	0	0.020	0.026	43.443	0.002	0.002	0.000	0.000	0.000
167	A	2057	LEU	0	-0.065	-0.036	37.063	0.000	0.000	0.000	0.000	0.000
168	A	2058	PRO	0	-0.010	0.010	36.989	-0.001	-0.001	0.000	0.000	0.000
169	A	2059	LEU	0	0.009	0.004	37.962	-0.002	-0.002	0.000	0.000	0.000
170	A	2060	LEU	0	0.013	0.008	33.918	0.001	0.001	0.000	0.000	0.000
171	A	2061	SER	0	0.066	0.028	36.361	-0.004	-0.004	0.000	0.000	0.000
172	A	2062	PRO	0	0.058	0.011	32.138	-0.001	-0.001	0.000	0.000	0.000
173	A	2063	GLU	-1	-0.789	-0.836	31.260	-0.121	-0.121	0.000	0.000	0.000
174	A	2064	PHE	0	0.010	0.020	30.354	-0.004	-0.004	0.000	0.000	0.000
175	A	2065	LEU	0	-0.020	-0.011	26.823	-0.003	-0.003	0.000	0.000	0.000
176	A	2066	LEU	0	-0.025	-0.014	27.377	-0.012	-0.012	0.000	0.000	0.000
177	A	2067	THR	0	-0.023	-0.036	28.263	-0.011	-0.011	0.000	0.000	0.000
178	A	2068	GLY	0	0.017	0.019	28.838	-0.004	-0.004	0.000	0.000	0.000
179	A	2069	VAL	0	0.004	-0.021	22.430	-0.002	-0.002	0.000	0.000	0.000
180	A	2070	LEU	0	-0.046	-0.003	23.979	-0.015	-0.015	0.000	0.000	0.000
181	A	2071	LYS	1	0.871	0.938	25.184	0.097	0.097	0.000	0.000	0.000
182	A	2072	GLN	0	-0.013	-0.012	21.867	0.013	0.013	0.000	0.000	0.000
183	A	2073	GLU	-1	-0.896	-0.942	25.346	-0.078	-0.078	0.000	0.000	0.000
184	A	2074	ALA	0	0.000	0.003	28.393	-0.002	-0.002	0.000	0.000	0.000
185	A	2075	LYS	1	0.899	0.941	30.139	0.083	0.083	0.000	0.000	0.000
186	A	2076	PRO	0	0.013	0.007	33.052	-0.002	-0.002	0.000	0.000	0.000
187	A	2077	GLU	-1	-0.857	-0.952	35.228	-0.049	-0.049	0.000	0.000	0.000
188	A	2078	ALA	0	-0.042	-0.008	36.904	0.001	0.001	0.000	0.000	0.000
189	A	2079	PHE	0	-0.021	-0.016	33.734	-0.003	-0.003	0.000	0.000	0.000
190	A	2080	VAL	0	0.002	0.002	37.702	-0.002	-0.002	0.000	0.000	0.000
191	A	2081	LEU	0	-0.050	-0.023	38.876	-0.001	-0.001	0.000	0.000	0.000
192	A	2082	SER	0	0.012	0.016	41.966	0.002	0.002	0.000	0.000	0.000
193	A	2083	PRO	0	-0.021	-0.011	45.725	-0.002	-0.002	0.000	0.000	0.000

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