FMO DATABASE

FMODB ID: JLY59

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1683837.539407
FMO2-HF: Nuclear repulsion	1607459.987175
FMO2-HF: Total energy	-76377.552232
FMO2-MP2: Total energy	-76598.309284

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.
-0.764	1.522	0.596	-1.186	-1.696	0.002

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 : 0.066 / q_NPA : 0.024

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	0.029	0.012	3.810	-0.777	0.260	-0.004	-0.432	-0.600	0.001
4	B	1903	ALA	0	0.017	0.012	2.480	-0.715	-0.341	0.598	-0.375	-0.597	0.000
5	B	1904	ASP	-1	-0.762	-0.880	3.699	-2.382	-1.507	0.002	-0.379	-0.499	0.001
6	B	1905	LYS	1	0.841	0.917	5.499	0.635	0.635	0.000	0.000	0.000	0.000
7	B	1906	PHE	0	-0.028	-0.011	7.652	0.133	0.133	0.000	0.000	0.000	0.000
8	B	1907	ARG	1	0.905	0.924	5.344	1.140	1.140	0.000	0.000	0.000	0.000
9	B	1908	PHE	0	-0.008	-0.002	9.507	0.075	0.075	0.000	0.000	0.000	0.000
10	B	1909	PHE	0	0.026	-0.009	11.549	0.066	0.066	0.000	0.000	0.000	0.000
11	B	1910	SER	0	-0.011	0.006	12.666	0.058	0.058	0.000	0.000	0.000	0.000
12	B	1911	MET	0	-0.020	0.002	11.567	0.029	0.029	0.000	0.000	0.000	0.000
13	B	1912	ALA	0	0.048	0.027	15.575	0.026	0.026	0.000	0.000	0.000	0.000
14	B	1913	ARG	1	0.824	0.908	15.867	0.066	0.066	0.000	0.000	0.000	0.000
15	B	1914	ASP	-1	-0.813	-0.899	17.766	-0.060	-0.060	0.000	0.000	0.000	0.000
16	B	1915	LEU	0	0.006	-0.002	18.819	0.008	0.008	0.000	0.000	0.000	0.000
17	B	1916	LEU	0	-0.041	-0.034	21.103	0.010	0.010	0.000	0.000	0.000	0.000
18	B	1917	SER	0	-0.051	-0.021	22.983	0.010	0.010	0.000	0.000	0.000	0.000
19	B	1918	TRP	0	0.017	0.001	24.260	0.002	0.002	0.000	0.000	0.000	0.000
20	B	1919	MET	0	0.000	0.006	24.389	0.003	0.003	0.000	0.000	0.000	0.000
21	B	1920	GLU	-1	-0.903	-0.917	27.630	-0.024	-0.024	0.000	0.000	0.000	0.000
22	B	1921	SER	0	-0.010	-0.005	29.024	0.006	0.006	0.000	0.000	0.000	0.000
23	B	1922	ILE	0	0.033	0.014	29.784	0.003	0.003	0.000	0.000	0.000	0.000
24	B	1923	ILE	0	-0.040	-0.025	30.695	0.002	0.002	0.000	0.000	0.000	0.000
25	B	1924	ARG	1	0.900	0.938	31.923	0.027	0.027	0.000	0.000	0.000	0.000
26	B	1925	GLN	0	-0.015	0.003	34.060	0.000	0.000	0.000	0.000	0.000	0.000
27	B	1926	ILE	0	-0.063	-0.027	34.979	0.002	0.002	0.000	0.000	0.000	0.000
28	B	1927	GLU	-1	-0.881	-0.947	37.511	-0.030	-0.030	0.000	0.000	0.000	0.000
29	B	1928	THR	0	-0.055	-0.039	38.578	0.002	0.002	0.000	0.000	0.000	0.000
30	B	1929	GLN	0	-0.031	-0.011	40.945	0.001	0.001	0.000	0.000	0.000	0.000
31	B	1930	GLU	-1	-0.860	-0.915	43.416	-0.018	-0.018	0.000	0.000	0.000	0.000
32	B	1931	ARG	0	-0.036	0.070	45.968	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	1932	PRO	0	0.073	-0.028	47.061	0.000	0.000	0.000	0.000	0.000	0.000
34	B	1933	ARG	1	0.828	0.891	49.862	0.017	0.017	0.000	0.000	0.000	0.000
35	B	1934	ASP	-1	-0.818	-0.920	48.942	-0.018	-0.018	0.000	0.000	0.000	0.000
36	B	1935	VAL	0	0.009	0.054	49.333	0.000	0.000	0.000	0.000	0.000	0.000
37	B	1936	SER	0	-0.043	-0.017	51.631	0.000	0.000	0.000	0.000	0.000	0.000
38	B	1937	SER	0	0.050	0.016	55.050	0.000	0.000	0.000	0.000	0.000	0.000
39	B	1938	VAL	0	0.031	0.013	52.482	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	1939	GLU	-1	-0.845	-0.944	47.973	-0.025	-0.025	0.000	0.000	0.000	0.000
41	B	1940	LEU	0	0.002	-0.012	46.971	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	1941	LEU	0	0.046	0.010	44.682	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	1942	MET	0	0.038	0.045	43.690	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	1943	LYS	1	0.917	0.958	41.787	0.030	0.030	0.000	0.000	0.000	0.000
45	B	1944	TYR	0	-0.014	-0.017	39.111	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	1945	HIS	0	0.046	0.015	39.046	0.000	0.000	0.000	0.000	0.000	0.000
47	B	1946	GLN	0	-0.005	-0.001	38.267	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	1947	GLY	0	-0.026	-0.011	36.977	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	1948	ILE	0	0.031	0.017	33.797	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	1949	ASN	0	-0.007	0.001	33.033	-0.008	-0.008	0.000	0.000	0.000	0.000
51	B	1950	ALA	0	-0.012	-0.003	32.490	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	1951	GLU	-1	-0.808	-0.899	29.509	-0.056	-0.056	0.000	0.000	0.000	0.000
53	B	1952	ILE	0	0.005	0.010	28.549	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	1953	GLU	-1	-0.897	-0.944	27.668	-0.102	-0.102	0.000	0.000	0.000	0.000
55	B	1954	THR	0	-0.109	-0.058	26.785	-0.008	-0.008	0.000	0.000	0.000	0.000
56	B	1955	ARG	1	0.807	0.892	23.434	0.062	0.062	0.000	0.000	0.000	0.000
57	B	1956	SER	0	-0.036	0.001	22.751	-0.020	-0.020	0.000	0.000	0.000	0.000
58	B	1957	LYS	1	0.987	0.974	20.400	0.101	0.101	0.000	0.000	0.000	0.000
59	B	1958	ASN	0	0.038	0.019	18.395	-0.010	-0.010	0.000	0.000	0.000	0.000
60	B	1959	PHE	0	0.035	0.023	18.019	-0.024	-0.024	0.000	0.000	0.000	0.000
61	B	1960	SER	0	0.019	0.020	18.460	-0.018	-0.018	0.000	0.000	0.000	0.000
62	B	1961	ALA	0	0.003	0.011	14.650	-0.027	-0.027	0.000	0.000	0.000	0.000
63	B	1962	CYS	0	-0.060	-0.029	14.229	-0.045	-0.045	0.000	0.000	0.000	0.000
64	B	1963	LEU	0	0.006	-0.035	14.631	-0.038	-0.038	0.000	0.000	0.000	0.000
65	B	1964	GLU	-1	-0.916	-0.938	13.401	-0.393	-0.393	0.000	0.000	0.000	0.000
66	B	1965	LEU	0	-0.065	-0.024	7.633	-0.056	-0.056	0.000	0.000	0.000	0.000
67	B	1966	GLY	0	0.027	0.009	11.313	-0.077	-0.077	0.000	0.000	0.000	0.000
68	B	1967	GLU	-1	-0.871	-0.947	13.539	-0.263	-0.263	0.000	0.000	0.000	0.000
69	B	1968	SER	0	-0.013	-0.004	10.308	-0.079	-0.079	0.000	0.000	0.000	0.000
70	B	1969	LEU	0	-0.109	-0.074	7.227	-0.086	-0.086	0.000	0.000	0.000	0.000
71	B	1970	LEU	0	0.011	0.004	10.472	0.042	0.042	0.000	0.000	0.000	0.000
72	B	1971	GLN	0	-0.048	-0.008	13.489	0.022	0.022	0.000	0.000	0.000	0.000
73	B	1972	ARG	1	0.784	0.895	5.120	1.602	1.602	0.000	0.000	0.000	0.000
74	B	1973	GLN	0	0.061	0.040	11.722	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	1974	HIS	0	0.004	-0.003	7.792	0.127	0.127	0.000	0.000	0.000	0.000
76	B	1975	GLN	0	-0.025	-0.018	11.246	0.047	0.047	0.000	0.000	0.000	0.000
77	B	1976	ALA	0	0.001	0.005	12.326	0.049	0.049	0.000	0.000	0.000	0.000
78	B	1977	SER	0	0.030	-0.012	14.118	-0.032	-0.032	0.000	0.000	0.000	0.000
79	B	1978	GLU	-1	-0.894	-0.929	15.595	-0.103	-0.103	0.000	0.000	0.000	0.000
80	B	1979	GLU	-1	-0.781	-0.884	15.601	-0.041	-0.041	0.000	0.000	0.000	0.000
81	B	1980	ILE	0	-0.049	-0.043	11.579	-0.010	-0.010	0.000	0.000	0.000	0.000
82	B	1981	ARG	1	0.986	1.003	15.993	0.164	0.164	0.000	0.000	0.000	0.000
83	B	1982	GLU	-1	-0.907	-0.952	18.947	-0.062	-0.062	0.000	0.000	0.000	0.000
84	B	1983	LYS	1	0.855	0.932	17.494	0.084	0.084	0.000	0.000	0.000	0.000
85	B	1984	LEU	0	0.038	0.012	16.320	0.003	0.003	0.000	0.000	0.000	0.000
86	B	1985	GLN	0	0.016	0.015	19.507	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	1986	GLN	0	0.016	0.018	22.395	0.004	0.004	0.000	0.000	0.000	0.000
88	B	1987	VAL	0	-0.004	-0.011	19.694	0.010	0.010	0.000	0.000	0.000	0.000
89	B	1988	MET	0	0.013	0.006	22.057	0.004	0.004	0.000	0.000	0.000	0.000
90	B	1989	SER	0	-0.100	-0.043	24.421	0.009	0.009	0.000	0.000	0.000	0.000
91	B	1990	ARG	1	1.010	0.982	25.928	0.063	0.063	0.000	0.000	0.000	0.000
92	B	1991	ARG	1	0.957	0.993	24.002	0.124	0.124	0.000	0.000	0.000	0.000
93	B	1992	LYS	1	0.939	0.970	27.509	0.085	0.085	0.000	0.000	0.000	0.000
94	B	1993	GLU	-1	-0.844	-0.918	30.362	-0.046	-0.046	0.000	0.000	0.000	0.000
95	B	1994	MET	0	-0.014	-0.001	28.031	0.005	0.005	0.000	0.000	0.000	0.000
96	B	1995	ASN	0	-0.002	-0.019	29.977	0.005	0.005	0.000	0.000	0.000	0.000
97	B	1996	GLU	-1	-0.909	-0.946	33.307	-0.058	-0.058	0.000	0.000	0.000	0.000
98	B	1997	LYS	1	0.860	0.922	34.829	0.043	0.043	0.000	0.000	0.000	0.000
99	B	1998	TRP	0	-0.024	-0.006	35.168	0.003	0.003	0.000	0.000	0.000	0.000
100	B	1999	GLU	-1	-0.871	-0.959	36.676	-0.047	-0.047	0.000	0.000	0.000	0.000
101	B	2000	ALA	0	-0.041	-0.007	38.948	0.003	0.003	0.000	0.000	0.000	0.000
102	B	2001	ARG	1	0.824	0.902	40.454	0.031	0.031	0.000	0.000	0.000	0.000
103	B	2002	TRP	0	-0.038	-0.023	40.756	0.003	0.003	0.000	0.000	0.000	0.000
104	B	2003	GLU	-1	-0.804	-0.874	42.688	-0.031	-0.031	0.000	0.000	0.000	0.000
105	B	2004	ARG	1	0.850	0.891	45.191	0.026	0.026	0.000	0.000	0.000	0.000
106	B	2005	LEU	0	-0.025	-0.004	43.148	0.001	0.001	0.000	0.000	0.000	0.000
107	B	2006	ARG	1	0.978	0.994	44.927	0.037	0.037	0.000	0.000	0.000	0.000
108	B	2007	MET	0	-0.005	0.032	49.073	0.001	0.001	0.000	0.000	0.000	0.000
109	B	2008	LEU	0	-0.040	-0.017	50.478	0.001	0.001	0.000	0.000	0.000	0.000
110	B	2009	LEU	0	0.001	-0.005	50.452	0.001	0.001	0.000	0.000	0.000	0.000
111	B	2010	GLU	-1	-0.909	-0.949	52.799	-0.023	-0.023	0.000	0.000	0.000	0.000
112	B	2011	VAL	0	0.021	0.021	55.739	0.001	0.001	0.000	0.000	0.000	0.000
113	B	2012	CYS	0	-0.035	-0.003	54.439	0.001	0.001	0.000	0.000	0.000	0.000
114	B	2013	GLN	0	-0.056	-0.028	54.443	0.001	0.001	0.000	0.000	0.000	0.000
115	B	2014	PHE	0	0.096	0.047	58.580	0.001	0.001	0.000	0.000	0.000	0.000
116	B	2015	SER	0	0.002	-0.012	60.638	0.001	0.001	0.000	0.000	0.000	0.000
117	B	2016	ARG	1	0.747	0.860	59.666	0.018	0.018	0.000	0.000	0.000	0.000
118	B	2017	ASP	-1	-0.822	-0.903	61.884	-0.017	-0.017	0.000	0.000	0.000	0.000
119	B	2018	ALA	0	0.036	0.028	64.544	0.000	0.000	0.000	0.000	0.000	0.000
120	B	2019	SER	0	-0.023	-0.010	66.461	0.001	0.001	0.000	0.000	0.000	0.000
121	B	2020	VAL	0	-0.043	-0.018	66.042	0.001	0.001	0.000	0.000	0.000	0.000
122	B	2021	ALA	0	0.007	0.013	68.834	0.000	0.000	0.000	0.000	0.000	0.000
123	B	2022	GLU	-1	-0.926	-0.978	70.541	-0.012	-0.012	0.000	0.000	0.000	0.000
124	B	2023	ALA	0	-0.034	-0.025	71.858	0.000	0.000	0.000	0.000	0.000	0.000
125	B	2024	TRP	0	-0.004	-0.013	73.160	0.000	0.000	0.000	0.000	0.000	0.000
126	B	2025	LEU	0	0.011	0.002	74.917	0.000	0.000	0.000	0.000	0.000	0.000
127	B	2026	ILE	0	-0.034	-0.006	76.681	0.000	0.000	0.000	0.000	0.000	0.000
128	B	2027	ALA	0	-0.041	-0.021	77.411	0.000	0.000	0.000	0.000	0.000	0.000
129	B	2028	GLN	0	-0.014	-0.003	79.092	0.000	0.000	0.000	0.000	0.000	0.000
130	B	2029	GLU	-1	-0.914	-0.943	81.653	-0.009	-0.009	0.000	0.000	0.000	0.000
131	B	2030	PRO	0	-0.020	-0.024	83.367	0.000	0.000	0.000	0.000	0.000	0.000
132	B	2031	TYR	0	-0.067	-0.036	85.455	0.000	0.000	0.000	0.000	0.000	0.000
133	B	2032	LEU	0	-0.009	-0.005	83.637	0.000	0.000	0.000	0.000	0.000	0.000
134	B	2033	ALA	0	0.017	0.027	87.163	0.000	0.000	0.000	0.000	0.000	0.000
135	B	2034	SER	0	-0.127	-0.055	89.392	0.000	0.000	0.000	0.000	0.000	0.000
136	B	2035	GLY	0	0.050	0.020	92.507	0.000	0.000	0.000	0.000	0.000	0.000
137	B	2036	ASP	-1	-0.955	-0.978	95.350	-0.007	-0.007	0.000	0.000	0.000	0.000
138	B	2037	PHE	0	0.015	0.001	93.730	0.000	0.000	0.000	0.000	0.000	0.000
139	B	2038	GLY	0	0.000	-0.001	97.815	0.000	0.000	0.000	0.000	0.000	0.000
140	B	2039	HIS	0	-0.015	-0.009	100.425	0.000	0.000	0.000	0.000	0.000	0.000
141	B	2040	THR	0	-0.044	-0.033	103.197	0.000	0.000	0.000	0.000	0.000	0.000
142	B	2041	VAL	0	0.038	0.030	102.509	0.000	0.000	0.000	0.000	0.000	0.000
143	B	2042	ASP	-1	-0.742	-0.844	101.086	-0.007	-0.007	0.000	0.000	0.000	0.000
144	B	2043	SER	0	-0.052	-0.029	99.592	0.000	0.000	0.000	0.000	0.000	0.000
145	B	2044	VAL	0	0.043	0.012	97.922	0.000	0.000	0.000	0.000	0.000	0.000
146	B	2045	GLU	-1	-0.910	-0.957	96.560	-0.008	-0.008	0.000	0.000	0.000	0.000
147	B	2046	LYS	1	0.766	0.856	95.162	0.007	0.007	0.000	0.000	0.000	0.000
148	B	2047	LEU	0	-0.015	-0.001	93.375	0.000	0.000	0.000	0.000	0.000	0.000
149	B	2048	ILE	0	0.038	0.025	91.949	0.000	0.000	0.000	0.000	0.000	0.000
150	B	2049	LYS	1	0.991	1.016	90.459	0.009	0.009	0.000	0.000	0.000	0.000
151	B	2050	ARG	1	0.902	0.950	87.820	0.008	0.008	0.000	0.000	0.000	0.000
152	B	2051	HIS	0	0.023	0.013	86.666	0.000	0.000	0.000	0.000	0.000	0.000
153	B	2052	GLU	-1	-0.885	-0.942	86.297	-0.010	-0.010	0.000	0.000	0.000	0.000
154	B	2053	ALA	0	-0.106	-0.053	84.568	0.000	0.000	0.000	0.000	0.000	0.000
155	B	2054	PHE	0	0.000	-0.007	82.666	0.000	0.000	0.000	0.000	0.000	0.000
156	B	2055	GLU	-1	-0.826	-0.919	81.905	-0.011	-0.011	0.000	0.000	0.000	0.000
157	B	2056	LYS	1	0.959	0.994	79.025	0.012	0.012	0.000	0.000	0.000	0.000
158	B	2057	SER	0	-0.094	-0.055	77.924	0.000	0.000	0.000	0.000	0.000	0.000
159	B	2058	THR	0	0.012	-0.011	76.890	0.000	0.000	0.000	0.000	0.000	0.000
160	B	2059	ALA	0	-0.012	-0.013	76.502	0.000	0.000	0.000	0.000	0.000	0.000
161	B	2060	SER	0	-0.078	-0.021	72.621	0.000	0.000	0.000	0.000	0.000	0.000
162	B	2061	TRP	0	0.035	-0.008	69.870	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	2062	ALA	0	0.008	0.017	71.407	0.000	0.000	0.000	0.000	0.000	0.000
164	B	2063	GLU	-1	-0.929	-0.962	67.599	-0.017	-0.017	0.000	0.000	0.000	0.000
165	B	2064	ARG	1	0.896	0.952	67.015	0.014	0.014	0.000	0.000	0.000	0.000
166	B	2065	PHE	0	0.031	0.005	67.242	0.000	0.000	0.000	0.000	0.000	0.000
167	B	2066	ALA	0	0.042	0.024	68.476	0.000	0.000	0.000	0.000	0.000	0.000
168	B	2067	ALA	0	-0.070	-0.033	63.291	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	2068	LEU	0	-0.066	-0.039	63.781	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	2069	GLU	-1	-0.951	-0.951	65.456	-0.016	-0.016	0.000	0.000	0.000	0.000
171	B	2070	LYS	1	0.909	0.963	59.070	0.021	0.021	0.000	0.000	0.000	0.000
172	B	2071	PRO	0	0.019	0.011	60.359	0.000	0.000	0.000	0.000	0.000	0.000
173	B	2072	THR	0	-0.040	-0.034	56.048	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	2073	THR	0	0.055	0.001	52.135	0.000	0.000	0.000	0.000	0.000	0.000
175	B	2074	LEU	0	-0.015	-0.024	53.534	0.000	0.000	0.000	0.000	0.000	0.000
176	B	2075	GLU	-1	-0.795	-0.885	55.014	-0.019	-0.019	0.000	0.000	0.000	0.000
177	B	2076	LEU	0	-0.061	-0.021	55.348	0.000	0.000	0.000	0.000	0.000	0.000
178	B	2077	LYS	1	0.771	0.829	48.260	0.029	0.029	0.000	0.000	0.000	0.000
179	B	2078	GLU	-1	-0.837	-0.908	53.785	-0.020	-0.020	0.000	0.000	0.000	0.000
180	B	2079	ARG	1	0.924	0.961	55.895	0.023	0.023	0.000	0.000	0.000	0.000
181	B	2080	GLN	0	-0.047	-0.020	50.246	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	2081	ILE	0	-0.061	-0.019	52.972	0.000	0.000	0.000	0.000	0.000	0.000
183	B	2082	ALA	0	-0.038	-0.018	54.978	0.001	0.001	0.000	0.000	0.000	0.000
184	B	2083	GLU	-1	-1.031	-1.003	55.221	-0.023	-0.023	0.000	0.000	0.000	0.000

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