FMO DATABASE

FMODB ID: N98YQ

Calculation Name: 3LBX-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LBX

Chain ID: B

ChEMBL ID:

UniProt ID: P02549

Base Structure: X-ray

Registration Date: 2023-06-22

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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1680830.213503
FMO2-HF: Nuclear repulsion	1604454.822954
FMO2-HF: Total energy	-76375.390549
FMO2-MP2: Total energy	-76596.235662

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(B:1900:GLY)

Summations of interaction energy for fragment #1(B:1900:GLY)

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.
-1.208	1.8	0.551	-1.562	-1.997	-0.001

Interaction energy analysis for fragmet #1(B:1900:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.022

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	B	1902	THR	0	0.011	0.000	3.810	-1.198	-0.204	-0.003	-0.412	-0.579	0.001
4	B	1903	ALA	0	0.005	0.008	2.526	0.125	0.562	0.531	-0.371	-0.597	0.000
5	B	1904	ASP	-1	-0.873	-0.954	3.648	-3.435	-1.858	0.023	-0.779	-0.821	-0.002
6	B	1905	LYS	1	0.980	0.988	5.500	0.932	0.932	0.000	0.000	0.000	0.000
7	B	1906	PHE	0	-0.039	-0.012	7.665	0.224	0.224	0.000	0.000	0.000	0.000
8	B	1907	ARG	1	0.962	0.965	5.636	1.376	1.376	0.000	0.000	0.000	0.000
9	B	1908	PHE	0	0.001	-0.004	9.514	0.143	0.143	0.000	0.000	0.000	0.000
10	B	1909	PHE	0	0.031	-0.003	11.551	0.082	0.082	0.000	0.000	0.000	0.000
11	B	1910	SER	0	-0.036	-0.012	12.644	0.067	0.067	0.000	0.000	0.000	0.000
12	B	1911	MET	0	-0.012	0.010	11.208	0.056	0.056	0.000	0.000	0.000	0.000
13	B	1912	ALA	0	0.044	0.029	15.573	0.044	0.044	0.000	0.000	0.000	0.000
14	B	1913	ARG	1	0.929	0.974	15.497	0.291	0.291	0.000	0.000	0.000	0.000
15	B	1914	ASP	-1	-0.887	-0.941	18.218	-0.211	-0.211	0.000	0.000	0.000	0.000
16	B	1915	LEU	0	-0.032	-0.025	18.468	0.020	0.020	0.000	0.000	0.000	0.000
17	B	1916	LEU	0	-0.042	-0.034	21.495	0.019	0.019	0.000	0.000	0.000	0.000
18	B	1917	SER	0	-0.041	-0.013	23.057	0.016	0.016	0.000	0.000	0.000	0.000
19	B	1918	TRP	0	0.032	0.009	24.261	0.007	0.007	0.000	0.000	0.000	0.000
20	B	1919	MET	0	-0.010	0.022	24.993	0.007	0.007	0.000	0.000	0.000	0.000
21	B	1920	GLU	-1	-0.952	-0.949	27.634	-0.079	-0.079	0.000	0.000	0.000	0.000
22	B	1921	SER	0	-0.052	-0.028	29.026	0.008	0.008	0.000	0.000	0.000	0.000
23	B	1922	ILE	0	0.055	0.024	29.814	0.006	0.006	0.000	0.000	0.000	0.000
24	B	1923	ILE	0	-0.017	-0.014	31.199	0.005	0.005	0.000	0.000	0.000	0.000
25	B	1924	ARG	1	0.964	0.983	32.439	0.076	0.076	0.000	0.000	0.000	0.000
26	B	1925	GLN	0	-0.013	-0.007	33.834	0.001	0.001	0.000	0.000	0.000	0.000
27	B	1926	ILE	0	-0.076	-0.021	35.685	0.004	0.004	0.000	0.000	0.000	0.000
28	B	1927	GLU	-1	-0.921	-0.969	37.857	-0.050	-0.050	0.000	0.000	0.000	0.000
29	B	1928	THR	0	-0.072	-0.030	38.294	0.002	0.002	0.000	0.000	0.000	0.000
30	B	1929	GLN	0	-0.053	-0.029	40.947	0.004	0.004	0.000	0.000	0.000	0.000
31	B	1930	GLU	-1	-0.902	-0.942	43.414	-0.037	-0.037	0.000	0.000	0.000	0.000
32	B	1931	ARG	0	-0.021	0.160	46.005	0.001	0.001	0.000	0.000	0.000	0.000
33	B	1932	PRO	0	0.092	-0.087	47.063	0.000	0.000	0.000	0.000	0.000	0.000
34	B	1933	ARG	1	0.764	0.826	49.867	0.030	0.030	0.000	0.000	0.000	0.000
35	B	1934	ASP	-1	-0.856	-0.939	49.066	-0.031	-0.031	0.000	0.000	0.000	0.000
36	B	1935	VAL	0	-0.007	0.045	49.094	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	1936	SER	0	-0.055	-0.023	51.621	0.001	0.001	0.000	0.000	0.000	0.000
38	B	1937	SER	0	0.058	0.022	55.123	0.000	0.000	0.000	0.000	0.000	0.000
39	B	1938	VAL	0	0.035	0.010	52.546	0.000	0.000	0.000	0.000	0.000	0.000
40	B	1939	GLU	-1	-0.839	-0.943	48.749	-0.036	-0.036	0.000	0.000	0.000	0.000
41	B	1940	LEU	0	0.019	-0.010	46.952	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	1941	LEU	0	0.045	0.006	44.671	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	1942	MET	0	0.022	0.038	43.674	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	1943	LYS	1	0.918	0.962	41.763	0.045	0.045	0.000	0.000	0.000	0.000
45	B	1944	TYR	0	-0.016	-0.019	39.086	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	1945	HIS	0	0.048	0.020	38.984	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	1946	GLN	0	0.002	0.003	38.250	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	1947	GLY	0	-0.027	-0.016	36.955	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	1948	ILE	0	0.059	0.029	33.781	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	1949	ASN	0	0.019	0.014	33.015	-0.008	-0.008	0.000	0.000	0.000	0.000
51	B	1950	ALA	0	-0.035	-0.017	32.466	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	1951	GLU	-1	-0.910	-0.957	30.058	-0.094	-0.094	0.000	0.000	0.000	0.000
53	B	1952	ILE	0	0.013	0.047	28.528	-0.011	-0.011	0.000	0.000	0.000	0.000
54	B	1953	GLU	-1	-0.923	-0.951	27.644	-0.099	-0.099	0.000	0.000	0.000	0.000
55	B	1954	THR	0	-0.145	-0.122	26.747	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	1955	ARG	1	0.928	0.973	23.300	0.118	0.118	0.000	0.000	0.000	0.000
57	B	1956	SER	0	-0.016	0.009	22.726	-0.018	-0.018	0.000	0.000	0.000	0.000
58	B	1957	LYS	1	1.001	0.984	20.303	0.119	0.119	0.000	0.000	0.000	0.000
59	B	1958	ASN	0	0.014	0.009	18.457	0.002	0.002	0.000	0.000	0.000	0.000
60	B	1959	PHE	0	0.040	0.024	18.032	-0.025	-0.025	0.000	0.000	0.000	0.000
61	B	1960	SER	0	0.022	0.017	18.464	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	1961	ALA	0	-0.006	0.009	14.656	-0.011	-0.011	0.000	0.000	0.000	0.000
63	B	1962	CYS	0	-0.052	-0.026	14.233	-0.029	-0.029	0.000	0.000	0.000	0.000
64	B	1963	LEU	0	-0.003	-0.040	14.627	-0.024	-0.024	0.000	0.000	0.000	0.000
65	B	1964	GLU	-1	-0.894	-0.928	13.611	-0.219	-0.219	0.000	0.000	0.000	0.000
66	B	1965	LEU	0	-0.052	-0.006	7.667	-0.015	-0.015	0.000	0.000	0.000	0.000
67	B	1966	GLY	0	0.005	0.003	11.292	-0.014	-0.014	0.000	0.000	0.000	0.000
68	B	1967	GLU	-1	-0.876	-0.948	13.510	-0.090	-0.090	0.000	0.000	0.000	0.000
69	B	1968	SER	0	-0.033	-0.041	10.221	0.001	0.001	0.000	0.000	0.000	0.000
70	B	1969	LEU	0	-0.140	-0.088	7.227	0.051	0.051	0.000	0.000	0.000	0.000
71	B	1970	LEU	0	0.018	0.011	10.435	0.094	0.094	0.000	0.000	0.000	0.000
72	B	1971	GLN	0	-0.018	0.007	13.078	0.016	0.016	0.000	0.000	0.000	0.000
73	B	1972	ARG	1	0.854	0.942	7.339	0.405	0.405	0.000	0.000	0.000	0.000
74	B	1973	GLN	0	0.053	0.031	11.670	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	1974	HIS	0	0.010	0.003	8.004	0.159	0.159	0.000	0.000	0.000	0.000
76	B	1975	GLN	0	0.022	0.025	11.419	-0.084	-0.084	0.000	0.000	0.000	0.000
77	B	1976	ALA	0	-0.021	-0.012	12.379	-0.019	-0.019	0.000	0.000	0.000	0.000
78	B	1977	SER	0	0.012	-0.036	14.118	-0.053	-0.053	0.000	0.000	0.000	0.000
79	B	1978	GLU	-1	-0.873	-0.920	15.595	0.002	0.002	0.000	0.000	0.000	0.000
80	B	1979	GLU	-1	-0.907	-0.960	16.031	-0.159	-0.159	0.000	0.000	0.000	0.000
81	B	1980	ILE	0	-0.052	-0.039	11.610	-0.030	-0.030	0.000	0.000	0.000	0.000
82	B	1981	ARG	1	0.969	0.988	15.993	0.021	0.021	0.000	0.000	0.000	0.000
83	B	1982	GLU	-1	-0.915	-0.956	18.947	-0.060	-0.060	0.000	0.000	0.000	0.000
84	B	1983	LYS	1	0.922	0.972	17.586	0.159	0.159	0.000	0.000	0.000	0.000
85	B	1984	LEU	0	0.042	0.007	16.196	-0.010	-0.010	0.000	0.000	0.000	0.000
86	B	1985	GLN	0	0.020	0.019	19.489	0.004	0.004	0.000	0.000	0.000	0.000
87	B	1986	GLN	0	-0.024	-0.008	22.354	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	1987	VAL	0	-0.022	-0.015	19.686	0.006	0.006	0.000	0.000	0.000	0.000
89	B	1988	MET	0	0.010	0.000	22.018	0.006	0.006	0.000	0.000	0.000	0.000
90	B	1989	SER	0	-0.082	-0.031	24.410	0.007	0.007	0.000	0.000	0.000	0.000
91	B	1990	ARG	1	1.011	0.983	25.863	0.091	0.091	0.000	0.000	0.000	0.000
92	B	1991	ARG	1	0.953	0.963	24.244	0.115	0.115	0.000	0.000	0.000	0.000
93	B	1992	LYS	1	0.928	0.957	27.506	0.061	0.061	0.000	0.000	0.000	0.000
94	B	1993	GLU	-1	-0.856	-0.915	30.356	-0.063	-0.063	0.000	0.000	0.000	0.000
95	B	1994	MET	0	-0.033	-0.007	28.172	0.001	0.001	0.000	0.000	0.000	0.000
96	B	1995	ASN	0	0.005	-0.019	29.610	0.002	0.002	0.000	0.000	0.000	0.000
97	B	1996	GLU	-1	-0.913	-0.942	33.309	-0.048	-0.048	0.000	0.000	0.000	0.000
98	B	1997	LYS	1	0.917	0.940	35.292	0.057	0.057	0.000	0.000	0.000	0.000
99	B	1998	TRP	0	0.004	-0.006	35.157	0.002	0.002	0.000	0.000	0.000	0.000
100	B	1999	GLU	-1	-0.932	-0.980	36.650	-0.047	-0.047	0.000	0.000	0.000	0.000
101	B	2000	ALA	0	-0.043	-0.005	38.949	0.003	0.003	0.000	0.000	0.000	0.000
102	B	2001	ARG	1	0.902	0.960	40.441	0.047	0.047	0.000	0.000	0.000	0.000
103	B	2002	TRP	0	-0.021	-0.015	40.778	0.002	0.002	0.000	0.000	0.000	0.000
104	B	2003	GLU	-1	-0.895	-0.945	42.672	-0.031	-0.031	0.000	0.000	0.000	0.000
105	B	2004	ARG	1	0.924	0.946	45.170	0.034	0.034	0.000	0.000	0.000	0.000
106	B	2005	LEU	0	-0.029	-0.012	43.059	0.001	0.001	0.000	0.000	0.000	0.000
107	B	2006	ARG	1	0.991	1.000	45.068	0.035	0.035	0.000	0.000	0.000	0.000
108	B	2007	MET	0	-0.028	0.008	49.065	0.002	0.002	0.000	0.000	0.000	0.000
109	B	2008	LEU	0	-0.052	-0.029	50.463	0.001	0.001	0.000	0.000	0.000	0.000
110	B	2009	LEU	0	-0.030	-0.015	50.313	0.001	0.001	0.000	0.000	0.000	0.000
111	B	2010	GLU	-1	-0.883	-0.943	52.782	-0.025	-0.025	0.000	0.000	0.000	0.000
112	B	2011	VAL	0	0.018	0.023	55.710	0.001	0.001	0.000	0.000	0.000	0.000
113	B	2012	CYS	0	-0.048	-0.013	54.596	0.001	0.001	0.000	0.000	0.000	0.000
114	B	2013	GLN	0	-0.058	-0.032	54.158	0.001	0.001	0.000	0.000	0.000	0.000
115	B	2014	PHE	0	0.096	0.060	58.561	0.001	0.001	0.000	0.000	0.000	0.000
116	B	2015	SER	0	-0.034	-0.024	60.615	0.001	0.001	0.000	0.000	0.000	0.000
117	B	2016	ARG	1	0.910	0.951	58.591	0.024	0.024	0.000	0.000	0.000	0.000
118	B	2017	ASP	-1	-0.932	-0.976	61.962	-0.021	-0.021	0.000	0.000	0.000	0.000
119	B	2018	ALA	0	0.028	0.020	64.525	0.001	0.001	0.000	0.000	0.000	0.000
120	B	2019	SER	0	-0.007	-0.004	66.473	0.001	0.001	0.000	0.000	0.000	0.000
121	B	2020	VAL	0	-0.049	-0.018	66.178	0.000	0.000	0.000	0.000	0.000	0.000
122	B	2021	ALA	0	0.012	0.011	68.815	0.001	0.001	0.000	0.000	0.000	0.000
123	B	2022	GLU	-1	-0.937	-0.984	70.373	-0.015	-0.015	0.000	0.000	0.000	0.000
124	B	2023	ALA	0	-0.038	-0.026	71.841	0.001	0.001	0.000	0.000	0.000	0.000
125	B	2024	TRP	0	-0.010	-0.015	73.138	0.000	0.000	0.000	0.000	0.000	0.000
126	B	2025	LEU	0	0.012	-0.003	74.897	0.000	0.000	0.000	0.000	0.000	0.000
127	B	2026	ILE	0	-0.018	0.011	76.497	0.000	0.000	0.000	0.000	0.000	0.000
128	B	2027	ALA	0	-0.049	-0.028	77.383	0.000	0.000	0.000	0.000	0.000	0.000
129	B	2028	GLN	0	-0.009	-0.005	79.051	0.000	0.000	0.000	0.000	0.000	0.000
130	B	2029	GLU	-1	-0.917	-0.941	81.632	-0.011	-0.011	0.000	0.000	0.000	0.000
131	B	2030	PRO	0	-0.029	-0.024	83.302	0.000	0.000	0.000	0.000	0.000	0.000
132	B	2031	TYR	0	-0.095	-0.070	85.379	0.000	0.000	0.000	0.000	0.000	0.000
133	B	2032	LEU	0	-0.001	-0.007	83.562	0.000	0.000	0.000	0.000	0.000	0.000
134	B	2033	ALA	0	0.014	0.024	87.142	0.000	0.000	0.000	0.000	0.000	0.000
135	B	2034	SER	0	-0.126	-0.047	89.373	0.000	0.000	0.000	0.000	0.000	0.000
136	B	2035	GLY	0	0.056	0.018	92.488	0.000	0.000	0.000	0.000	0.000	0.000
137	B	2036	ASP	-1	-0.944	-0.978	95.319	-0.009	-0.009	0.000	0.000	0.000	0.000
138	B	2037	PHE	0	0.009	0.004	94.017	0.000	0.000	0.000	0.000	0.000	0.000
139	B	2038	GLY	0	0.008	-0.002	97.791	0.000	0.000	0.000	0.000	0.000	0.000
140	B	2039	HIS	0	-0.022	-0.013	100.400	0.000	0.000	0.000	0.000	0.000	0.000
141	B	2040	THR	0	-0.058	-0.040	103.188	0.000	0.000	0.000	0.000	0.000	0.000
142	B	2041	VAL	0	0.048	0.031	102.446	0.000	0.000	0.000	0.000	0.000	0.000
143	B	2042	ASP	-1	-0.835	-0.913	100.859	-0.008	-0.008	0.000	0.000	0.000	0.000
144	B	2043	SER	0	-0.073	-0.036	99.603	0.000	0.000	0.000	0.000	0.000	0.000
145	B	2044	VAL	0	0.065	0.020	97.721	0.000	0.000	0.000	0.000	0.000	0.000
146	B	2045	GLU	-1	-0.914	-0.955	96.576	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	2046	LYS	1	0.862	0.930	95.190	0.009	0.009	0.000	0.000	0.000	0.000
148	B	2047	LEU	0	-0.020	-0.003	93.375	0.000	0.000	0.000	0.000	0.000	0.000
149	B	2048	ILE	0	0.053	0.033	91.960	0.000	0.000	0.000	0.000	0.000	0.000
150	B	2049	LYS	1	0.981	1.012	90.409	0.010	0.010	0.000	0.000	0.000	0.000
151	B	2050	ARG	1	0.901	0.949	87.791	0.010	0.010	0.000	0.000	0.000	0.000
152	B	2051	HIS	0	0.075	0.051	87.220	0.000	0.000	0.000	0.000	0.000	0.000
153	B	2052	GLU	-1	-0.864	-0.973	86.312	-0.010	-0.010	0.000	0.000	0.000	0.000
154	B	2053	ALA	0	-0.110	-0.054	84.591	0.000	0.000	0.000	0.000	0.000	0.000
155	B	2054	PHE	0	-0.008	-0.016	82.372	0.000	0.000	0.000	0.000	0.000	0.000
156	B	2055	GLU	-1	-0.857	-0.883	81.920	-0.011	-0.011	0.000	0.000	0.000	0.000
157	B	2056	LYS	1	0.947	0.987	78.763	0.012	0.012	0.000	0.000	0.000	0.000
158	B	2057	SER	0	-0.072	-0.047	77.933	0.000	0.000	0.000	0.000	0.000	0.000
159	B	2058	THR	0	0.006	-0.009	76.905	0.000	0.000	0.000	0.000	0.000	0.000
160	B	2059	ALA	0	-0.016	-0.018	76.515	0.000	0.000	0.000	0.000	0.000	0.000
161	B	2060	SER	0	-0.043	-0.013	72.704	0.000	0.000	0.000	0.000	0.000	0.000
162	B	2061	TRP	0	-0.022	-0.024	69.593	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	2062	ALA	0	0.025	0.026	71.419	0.000	0.000	0.000	0.000	0.000	0.000
164	B	2063	GLU	-1	-0.929	-0.964	67.287	-0.017	-0.017	0.000	0.000	0.000	0.000
165	B	2064	ARG	1	0.886	0.948	67.025	0.017	0.017	0.000	0.000	0.000	0.000
166	B	2065	PHE	0	0.031	0.002	67.253	0.000	0.000	0.000	0.000	0.000	0.000
167	B	2066	ALA	0	0.038	0.026	68.421	0.000	0.000	0.000	0.000	0.000	0.000
168	B	2067	ALA	0	-0.089	-0.043	63.277	0.000	0.000	0.000	0.000	0.000	0.000
169	B	2068	LEU	0	-0.040	-0.028	63.787	0.000	0.000	0.000	0.000	0.000	0.000
170	B	2069	GLU	-1	-0.950	-0.948	65.464	-0.014	-0.014	0.000	0.000	0.000	0.000
171	B	2070	LYS	1	0.901	0.955	59.028	0.020	0.020	0.000	0.000	0.000	0.000
172	B	2071	PRO	0	0.043	0.024	60.415	0.000	0.000	0.000	0.000	0.000	0.000
173	B	2072	THR	0	-0.002	0.012	56.004	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	2073	THR	0	0.047	-0.004	52.054	0.000	0.000	0.000	0.000	0.000	0.000
175	B	2074	LEU	0	-0.017	-0.028	53.604	0.000	0.000	0.000	0.000	0.000	0.000
176	B	2075	GLU	-1	-0.848	-0.933	55.014	-0.019	-0.019	0.000	0.000	0.000	0.000
177	B	2076	LEU	0	-0.056	-0.012	55.120	0.001	0.001	0.000	0.000	0.000	0.000
178	B	2077	LYS	1	0.910	0.937	47.505	0.030	0.030	0.000	0.000	0.000	0.000
179	B	2078	GLU	-1	-0.809	-0.898	53.780	-0.019	-0.019	0.000	0.000	0.000	0.000
180	B	2079	ARG	1	0.924	0.962	55.974	0.018	0.018	0.000	0.000	0.000	0.000
181	B	2080	GLN	0	-0.011	0.007	50.235	0.001	0.001	0.000	0.000	0.000	0.000
182	B	2081	ILE	0	-0.096	-0.041	52.992	0.000	0.000	0.000	0.000	0.000	0.000
183	B	2082	ALA	0	-0.055	-0.025	54.967	0.001	0.001	0.000	0.000	0.000	0.000
184	B	2083	GLU	-1	-1.041	-1.007	55.151	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1900:GLY)