FMO DATABASE

FMODB ID: P4JMN

Calculation Name: 2ADO-A-Xray26

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ADO

Chain ID: A

ChEMBL ID:

UniProt ID: Q14676

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	291
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2329881.64765
FMO2-HF: Nuclear repulsion	2248106.200733
FMO2-HF: Total energy	-81775.446917
FMO2-MP2: Total energy	-82011.74416

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:ACE)

Summations of interaction energy for fragment #1(A:1891:ACE)

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.
1.027	1.823	-0.011	-0.337	-0.449	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.010

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	-0.028	-0.001	3.847	1.038	1.834	-0.011	-0.337	-0.449
4	A	1894	LYS	1	0.975	1.007	6.662	0.174	0.174	0.000	0.000	0.000
5	A	1895	VAL	0	0.022	0.003	9.708	0.114	0.114	0.000	0.000	0.000
6	A	1896	LEU	0	0.008	0.037	12.632	0.028	0.028	0.000	0.000	0.000
7	A	1897	PHE	0	0.064	0.043	16.096	0.005	0.005	0.000	0.000	0.000
8	A	1898	THR	0	-0.009	-0.050	19.345	0.020	0.020	0.000	0.000	0.000
9	A	1899	GLY	0	-0.034	0.002	22.611	-0.001	-0.001	0.000	0.000	0.000
10	A	1900	VAL	0	0.000	0.018	22.681	0.003	0.003	0.000	0.000	0.000
11	A	1901	VAL	0	0.020	0.009	24.876	-0.004	-0.004	0.000	0.000	0.000
12	A	1902	ASP	-1	-0.798	-0.921	20.858	-0.200	-0.200	0.000	0.000	0.000
13	A	1903	ALA	0	0.066	0.036	21.330	-0.019	-0.019	0.000	0.000	0.000
14	A	1904	ARG	1	0.876	0.943	21.140	0.138	0.138	0.000	0.000	0.000
15	A	1905	GLY	0	0.073	0.051	18.767	-0.025	-0.025	0.000	0.000	0.000
16	A	1906	GLU	-1	-0.888	-0.949	16.923	-0.256	-0.256	0.000	0.000	0.000
17	A	1907	ARG	1	0.890	0.928	16.276	0.164	0.164	0.000	0.000	0.000
18	A	1908	ALA	0	-0.034	-0.023	16.134	-0.031	-0.031	0.000	0.000	0.000
19	A	1909	VAL	0	0.029	0.025	11.191	-0.073	-0.073	0.000	0.000	0.000
20	A	1910	LEU	0	0.002	0.005	11.543	-0.136	-0.136	0.000	0.000	0.000
21	A	1911	ALA	0	-0.053	-0.014	12.700	-0.053	-0.053	0.000	0.000	0.000
22	A	1912	LEU	0	-0.029	-0.005	10.785	0.026	0.026	0.000	0.000	0.000
23	A	1913	GLY	0	-0.004	0.003	8.601	-0.241	-0.241	0.000	0.000	0.000
24	A	1914	GLY	0	-0.008	0.003	7.669	-0.342	-0.342	0.000	0.000	0.000
25	A	1915	SER	0	-0.067	-0.056	8.692	0.261	0.261	0.000	0.000	0.000
26	A	1916	LEU	0	-0.006	-0.008	10.880	-0.006	-0.006	0.000	0.000	0.000
27	A	1917	ALA	0	-0.038	-0.021	12.899	0.027	0.027	0.000	0.000	0.000
28	A	1918	GLY	0	0.053	0.033	14.167	0.014	0.014	0.000	0.000	0.000
29	A	1919	SER	0	-0.011	-0.018	16.383	0.019	0.019	0.000	0.000	0.000
30	A	1920	ALA	0	0.039	-0.005	16.089	-0.013	-0.013	0.000	0.000	0.000
31	A	1921	ALA	0	0.017	0.004	15.969	0.005	0.005	0.000	0.000	0.000
32	A	1922	GLU	-1	-0.910	-0.950	13.186	-0.046	-0.046	0.000	0.000	0.000
33	A	1923	ALA	0	-0.066	-0.014	11.616	-0.014	-0.014	0.000	0.000	0.000
34	A	1924	SER	0	0.016	-0.013	8.094	0.009	0.009	0.000	0.000	0.000
35	A	1925	HIS	0	0.095	0.073	7.870	0.005	0.005	0.000	0.000	0.000
36	A	1926	LEU	0	-0.017	0.007	12.587	-0.013	-0.013	0.000	0.000	0.000
37	A	1927	VAL	0	-0.005	0.000	15.531	0.006	0.006	0.000	0.000	0.000
38	A	1928	THR	0	-0.047	-0.068	18.065	0.016	0.016	0.000	0.000	0.000
39	A	1929	ASP	-1	-0.815	-0.917	21.840	-0.094	-0.094	0.000	0.000	0.000
40	A	1930	ARG	1	0.855	0.950	24.990	0.062	0.062	0.000	0.000	0.000
41	A	1931	ILE	0	-0.007	0.024	25.581	-0.004	-0.004	0.000	0.000	0.000
42	A	1932	ARG	1	0.818	0.902	26.448	0.076	0.076	0.000	0.000	0.000
43	A	1933	ARG	1	0.819	0.880	26.874	0.019	0.019	0.000	0.000	0.000
44	A	1934	THR	0	-0.027	-0.019	25.339	0.001	0.001	0.000	0.000	0.000
45	A	1935	VAL	0	0.075	0.023	23.983	0.002	0.002	0.000	0.000	0.000
46	A	1936	LYS	1	0.951	0.972	20.892	0.113	0.113	0.000	0.000	0.000
47	A	1937	PHE	0	0.038	0.017	20.815	-0.002	-0.002	0.000	0.000	0.000
48	A	1938	LEU	0	0.008	0.003	22.062	0.004	0.004	0.000	0.000	0.000
49	A	1939	CYS	0	-0.011	0.009	20.094	0.011	0.011	0.000	0.000	0.000
50	A	1940	ALA	0	0.004	0.001	17.624	0.010	0.010	0.000	0.000	0.000
51	A	1941	LEU	0	-0.003	0.002	18.213	0.010	0.010	0.000	0.000	0.000
52	A	1942	GLY	0	-0.002	-0.008	20.666	0.011	0.011	0.000	0.000	0.000
53	A	1943	ARG	1	0.882	0.930	12.310	-0.026	-0.026	0.000	0.000	0.000
54	A	1944	GLY	0	0.045	0.036	16.382	0.019	0.019	0.000	0.000	0.000
55	A	1945	ILE	0	-0.068	0.005	12.854	0.006	0.006	0.000	0.000	0.000
56	A	1946	PRO	0	-0.007	-0.017	12.043	-0.005	-0.005	0.000	0.000	0.000
57	A	1947	ILE	0	0.005	0.013	15.056	-0.026	-0.026	0.000	0.000	0.000
58	A	1948	LEU	0	-0.017	-0.004	13.885	0.013	0.013	0.000	0.000	0.000
59	A	1949	SER	0	0.081	0.014	18.198	-0.011	-0.011	0.000	0.000	0.000
60	A	1950	LEU	0	-0.021	-0.026	19.048	-0.024	-0.024	0.000	0.000	0.000
61	A	1951	ASP	-1	-0.838	-0.925	20.295	-0.171	-0.171	0.000	0.000	0.000
62	A	1952	TRP	0	-0.005	0.005	10.666	-0.019	-0.019	0.000	0.000	0.000
63	A	1953	LEU	0	-0.020	-0.008	13.515	-0.037	-0.037	0.000	0.000	0.000
64	A	1954	HIS	0	-0.071	-0.039	16.488	-0.009	-0.009	0.000	0.000	0.000
65	A	1955	GLN	0	0.021	0.015	18.752	-0.002	-0.002	0.000	0.000	0.000
66	A	1956	SER	0	0.007	0.002	13.675	-0.012	-0.012	0.000	0.000	0.000
67	A	1957	ARG	1	0.911	0.961	15.696	0.302	0.302	0.000	0.000	0.000
68	A	1958	LYS	1	0.904	0.961	17.076	0.169	0.169	0.000	0.000	0.000
69	A	1959	ALA	0	-0.017	0.003	15.872	0.021	0.021	0.000	0.000	0.000
70	A	1960	GLY	0	-0.020	-0.004	15.259	0.016	0.016	0.000	0.000	0.000
71	A	1961	PHE	0	-0.046	-0.031	10.596	-0.053	-0.053	0.000	0.000	0.000
72	A	1962	PHE	0	-0.036	-0.025	8.020	0.094	0.094	0.000	0.000	0.000
73	A	1963	LEU	0	0.016	0.021	10.844	0.033	0.033	0.000	0.000	0.000
74	A	1964	PRO	0	0.025	0.038	12.059	-0.050	-0.050	0.000	0.000	0.000
75	A	1965	PRO	0	0.012	-0.008	11.821	-0.008	-0.008	0.000	0.000	0.000
76	A	1966	ASP	-1	-0.841	-0.931	14.601	-0.054	-0.054	0.000	0.000	0.000
77	A	1967	GLU	-1	-0.932	-0.957	17.765	-0.068	-0.068	0.000	0.000	0.000
78	A	1968	TYR	0	-0.060	-0.020	16.808	-0.006	-0.006	0.000	0.000	0.000
79	A	1969	VAL	0	-0.040	-0.008	18.485	-0.007	-0.007	0.000	0.000	0.000
80	A	1970	VAL	0	-0.020	-0.010	20.290	0.004	0.004	0.000	0.000	0.000
81	A	1971	THR	0	-0.019	-0.010	22.849	0.010	0.010	0.000	0.000	0.000
82	A	1972	ASP	-1	-0.695	-0.863	26.286	-0.055	-0.055	0.000	0.000	0.000
83	A	1973	PRO	0	0.084	0.039	29.098	0.004	0.004	0.000	0.000	0.000
84	A	1974	GLU	-1	-0.932	-0.960	32.101	-0.039	-0.039	0.000	0.000	0.000
85	A	1975	GLN	0	-0.022	-0.020	30.540	0.005	0.005	0.000	0.000	0.000
86	A	1976	GLU	-1	-0.829	-0.889	28.184	-0.027	-0.027	0.000	0.000	0.000
87	A	1977	LYS	1	0.923	0.966	31.943	0.023	0.023	0.000	0.000	0.000
88	A	1978	ASN	0	-0.078	-0.034	34.786	0.004	0.004	0.000	0.000	0.000
89	A	1979	PHE	0	-0.051	-0.030	31.345	0.002	0.002	0.000	0.000	0.000
90	A	1980	GLY	0	0.014	0.010	34.446	0.003	0.003	0.000	0.000	0.000
91	A	1981	PHE	0	-0.048	-0.039	26.643	0.003	0.003	0.000	0.000	0.000
92	A	1982	SER	0	0.070	0.055	28.002	-0.005	-0.005	0.000	0.000	0.000
93	A	1983	LEU	0	0.017	-0.011	22.488	0.004	0.004	0.000	0.000	0.000
94	A	1984	GLN	0	0.010	0.001	20.748	0.014	0.014	0.000	0.000	0.000
95	A	1985	ASP	-1	-0.864	-0.935	23.566	0.009	0.009	0.000	0.000	0.000
96	A	1986	ALA	0	-0.035	-0.028	25.098	0.007	0.007	0.000	0.000	0.000
97	A	1987	LEU	0	-0.028	-0.021	18.568	0.006	0.006	0.000	0.000	0.000
98	A	1988	SER	0	0.006	0.008	20.671	0.013	0.013	0.000	0.000	0.000
99	A	1989	ARG	1	0.849	0.921	22.292	-0.003	-0.003	0.000	0.000	0.000
100	A	1990	ALA	0	0.020	0.012	20.534	0.009	0.009	0.000	0.000	0.000
101	A	1991	ARG	1	0.794	0.881	16.305	0.000	0.000	0.000	0.000	0.000
102	A	1992	GLU	-1	-0.944	-0.922	19.200	0.101	0.101	0.000	0.000	0.000
103	A	1993	ARG	1	0.907	0.946	21.965	-0.056	-0.056	0.000	0.000	0.000
104	A	1994	ARG	1	0.893	0.959	19.950	-0.105	-0.105	0.000	0.000	0.000
105	A	1995	LEU	0	0.007	0.009	22.948	-0.001	-0.001	0.000	0.000	0.000
106	A	1996	LEU	0	-0.053	-0.033	25.717	-0.003	-0.003	0.000	0.000	0.000
107	A	1997	GLU	-1	-0.766	-0.820	24.848	0.087	0.087	0.000	0.000	0.000
108	A	1998	GLY	0	0.020	0.000	26.847	-0.004	-0.004	0.000	0.000	0.000
109	A	1999	TYR	0	-0.048	-0.027	29.535	-0.006	-0.006	0.000	0.000	0.000
110	A	2000	GLU	-1	-0.790	-0.873	30.320	0.043	0.043	0.000	0.000	0.000
111	A	2001	ILE	0	-0.005	-0.010	30.873	-0.003	-0.003	0.000	0.000	0.000
112	A	2002	TYR	0	-0.019	0.012	33.245	0.000	0.000	0.000	0.000	0.000
113	A	2003	VAL	0	0.015	0.009	33.152	-0.001	-0.001	0.000	0.000	0.000
114	A	2004	THR	0	-0.023	-0.022	36.314	0.000	0.000	0.000	0.000	0.000
115	A	2005	PRO	0	0.037	0.010	38.823	-0.001	-0.001	0.000	0.000	0.000
116	A	2006	GLY	0	0.096	0.066	39.594	-0.002	-0.002	0.000	0.000	0.000
117	A	2007	VAL	0	-0.045	0.005	36.533	-0.002	-0.002	0.000	0.000	0.000
118	A	2008	GLN	0	0.029	0.032	37.180	-0.003	-0.003	0.000	0.000	0.000
119	A	2009	PRO	0	0.021	-0.019	32.924	0.001	0.001	0.000	0.000	0.000
120	A	2010	PRO	0	0.038	0.028	32.945	0.003	0.003	0.000	0.000	0.000
121	A	2011	PRO	0	0.041	0.032	32.603	0.000	0.000	0.000	0.000	0.000
122	A	2012	PRO	0	0.018	0.003	30.234	0.002	0.002	0.000	0.000	0.000
123	A	2013	GLN	0	0.013	0.014	28.095	0.000	0.000	0.000	0.000	0.000
124	A	2014	MET	0	-0.031	-0.003	27.897	0.000	0.000	0.000	0.000	0.000
125	A	2015	GLY	0	0.055	0.006	28.540	0.004	0.004	0.000	0.000	0.000
126	A	2016	GLU	-1	-0.927	-0.964	23.835	-0.022	-0.022	0.000	0.000	0.000
127	A	2017	ILE	0	-0.020	-0.019	23.699	0.004	0.004	0.000	0.000	0.000
128	A	2018	ILE	0	0.000	0.000	24.759	0.005	0.005	0.000	0.000	0.000
129	A	2019	SER	0	0.005	0.027	22.794	0.011	0.011	0.000	0.000	0.000
130	A	2020	CYS	0	-0.058	-0.026	20.333	0.009	0.009	0.000	0.000	0.000
131	A	2021	CYS	0	-0.019	0.011	20.591	0.004	0.004	0.000	0.000	0.000
132	A	2022	GLY	0	-0.016	-0.018	22.669	0.005	0.005	0.000	0.000	0.000
133	A	2023	GLY	0	0.045	0.047	23.437	0.004	0.004	0.000	0.000	0.000
134	A	2024	THR	0	-0.040	-0.045	26.151	0.003	0.003	0.000	0.000	0.000
135	A	2025	TYR	0	-0.026	-0.028	28.376	-0.005	-0.005	0.000	0.000	0.000
136	A	2026	LEU	0	-0.030	-0.029	30.085	0.002	0.002	0.000	0.000	0.000
137	A	2027	PRO	0	0.024	0.009	32.782	-0.004	-0.004	0.000	0.000	0.000
138	A	2028	SER	0	-0.014	-0.012	34.652	-0.003	-0.003	0.000	0.000	0.000
139	A	2029	MET	0	0.036	0.041	38.124	0.002	0.002	0.000	0.000	0.000
140	A	2030	PRO	0	-0.001	0.002	38.300	0.001	0.001	0.000	0.000	0.000
141	A	2031	ARG	1	0.913	0.950	39.433	-0.025	-0.025	0.000	0.000	0.000
142	A	2032	SER	0	-0.001	-0.004	42.435	0.000	0.000	0.000	0.000	0.000
143	A	2033	TYR	0	0.051	0.032	41.846	0.001	0.001	0.000	0.000	0.000
144	A	2034	LYS	1	0.847	0.918	34.050	-0.043	-0.043	0.000	0.000	0.000
145	A	2035	PRO	0	0.027	0.018	37.786	-0.002	-0.002	0.000	0.000	0.000
146	A	2036	GLN	0	0.047	0.015	32.844	0.005	0.005	0.000	0.000	0.000
147	A	2037	ARG	1	0.810	0.925	34.583	-0.031	-0.031	0.000	0.000	0.000
148	A	2038	VAL	0	-0.008	-0.011	35.293	-0.002	-0.002	0.000	0.000	0.000
149	A	2039	VAL	0	0.010	-0.002	36.957	0.001	0.001	0.000	0.000	0.000
150	A	2040	ILE	0	-0.028	0.015	34.870	-0.001	-0.001	0.000	0.000	0.000
151	A	2041	THR	0	0.015	-0.029	38.093	0.000	0.000	0.000	0.000	0.000
152	A	2042	CYS	0	-0.021	0.000	41.054	-0.002	-0.002	0.000	0.000	0.000
153	A	2043	PRO	0	0.065	0.026	43.454	0.001	0.001	0.000	0.000	0.000
154	A	2044	GLN	0	0.010	0.010	44.969	0.001	0.001	0.000	0.000	0.000
155	A	2045	ASP	-1	-0.727	-0.842	42.565	0.000	0.000	0.000	0.000	0.000
156	A	2046	PHE	0	0.049	0.044	45.557	0.001	0.001	0.000	0.000	0.000
157	A	2047	PRO	0	0.000	0.008	48.154	0.001	0.001	0.000	0.000	0.000
158	A	2048	HIS	0	-0.001	0.016	45.969	0.001	0.001	0.000	0.000	0.000
159	A	2049	CYS	0	-0.023	-0.005	45.417	0.001	0.001	0.000	0.000	0.000
160	A	2050	SER	0	0.051	0.019	47.224	0.001	0.001	0.000	0.000	0.000
161	A	2051	ILE	0	0.001	-0.001	45.584	0.001	0.001	0.000	0.000	0.000
162	A	2052	PRO	0	0.030	0.001	43.380	0.001	0.001	0.000	0.000	0.000
163	A	2053	LEU	0	0.026	0.020	45.400	0.001	0.001	0.000	0.000	0.000
164	A	2054	ARG	1	0.881	0.950	48.312	-0.013	-0.013	0.000	0.000	0.000
165	A	2055	VAL	0	-0.078	-0.036	44.675	0.001	0.001	0.000	0.000	0.000
166	A	2056	GLY	0	0.073	0.049	46.294	0.002	0.002	0.000	0.000	0.000
167	A	2057	LEU	0	-0.091	-0.036	40.368	0.001	0.001	0.000	0.000	0.000
168	A	2058	PRO	0	0.011	0.012	40.453	-0.002	-0.002	0.000	0.000	0.000
169	A	2059	LEU	0	0.013	0.017	41.193	0.000	0.000	0.000	0.000	0.000
170	A	2060	LEU	0	-0.005	-0.006	37.103	-0.001	-0.001	0.000	0.000	0.000
171	A	2061	SER	0	0.079	0.031	39.679	-0.001	-0.001	0.000	0.000	0.000
172	A	2062	PRO	0	0.053	0.015	35.987	0.001	0.001	0.000	0.000	0.000
173	A	2063	GLU	-1	-0.772	-0.867	34.579	-0.012	-0.012	0.000	0.000	0.000
174	A	2064	PHE	0	0.013	0.030	33.274	0.000	0.000	0.000	0.000	0.000
175	A	2065	LEU	0	0.007	-0.001	28.759	0.002	0.002	0.000	0.000	0.000
176	A	2066	LEU	0	-0.040	-0.025	30.357	-0.001	-0.001	0.000	0.000	0.000
177	A	2067	THR	0	0.025	0.007	30.527	-0.003	-0.003	0.000	0.000	0.000
178	A	2068	GLY	0	0.009	0.019	31.412	0.000	0.000	0.000	0.000	0.000
179	A	2069	VAL	0	0.007	-0.004	25.234	0.003	0.003	0.000	0.000	0.000
180	A	2070	LEU	0	-0.036	-0.008	26.492	-0.001	-0.001	0.000	0.000	0.000
181	A	2071	LYS	1	0.924	0.974	27.532	0.004	0.004	0.000	0.000	0.000
182	A	2072	GLN	0	0.055	0.040	24.275	0.012	0.012	0.000	0.000	0.000
183	A	2073	GLU	-1	-0.953	-0.983	27.575	0.014	0.014	0.000	0.000	0.000
184	A	2074	ALA	0	-0.041	-0.015	31.031	-0.004	-0.004	0.000	0.000	0.000
185	A	2075	LYS	1	0.935	0.964	32.603	-0.011	-0.011	0.000	0.000	0.000
186	A	2076	PRO	0	0.030	0.013	35.263	-0.003	-0.003	0.000	0.000	0.000
187	A	2077	GLU	-1	-0.871	-0.937	37.827	0.014	0.014	0.000	0.000	0.000
188	A	2078	ALA	0	0.007	0.008	39.596	-0.001	-0.001	0.000	0.000	0.000
189	A	2079	PHE	0	-0.015	0.000	36.823	-0.002	-0.002	0.000	0.000	0.000
190	A	2080	VAL	0	-0.009	-0.004	40.911	0.000	0.000	0.000	0.000	0.000
191	A	2081	LEU	0	-0.035	-0.012	42.350	-0.001	-0.001	0.000	0.000	0.000
192	A	2082	SER	0	-0.012	-0.031	45.477	0.002	0.002	0.000	0.000	0.000
193	A	2083	PRO	0	-0.013	-0.023	48.050	-0.001	-0.001	0.000	0.000	0.000
194	A	2084	LEU	0	-0.015	-0.013	49.903	0.000	0.000	0.000	0.000	0.000
195	A	2085	GLU	-1	-0.914	-0.929	52.249	0.001	0.001	0.000	0.000	0.000
196	A	2086	NME	0	-0.032	0.008	53.450	-0.001	-0.001	0.000	0.000	0.000
197	A	1	HOH	0	-0.035	-0.026	38.997	0.000	0.000	0.000	0.000	0.000
198	A	3	HOH	0	-0.061	-0.045	38.478	-0.001	-0.001	0.000	0.000	0.000
199	A	4	HOH	0	-0.001	0.003	47.174	0.000	0.000	0.000	0.000	0.000
200	A	5	HOH	0	-0.055	-0.034	49.390	0.000	0.000	0.000	0.000	0.000
201	A	9	HOH	0	-0.020	-0.022	40.833	0.000	0.000	0.000	0.000	0.000
202	A	19	HOH	0	-0.040	-0.037	22.172	0.001	0.001	0.000	0.000	0.000
203	A	22	HOH	0	0.004	-0.003	45.663	-0.001	-0.001	0.000	0.000	0.000
204	A	23	HOH	0	0.002	0.004	33.800	0.001	0.001	0.000	0.000	0.000
205	A	25	HOH	0	-0.006	-0.006	33.526	0.000	0.000	0.000	0.000	0.000
206	A	27	HOH	0	-0.020	-0.019	45.510	0.000	0.000	0.000	0.000	0.000
207	A	28	HOH	0	-0.012	-0.013	41.881	0.000	0.000	0.000	0.000	0.000
208	A	29	HOH	0	-0.046	-0.037	39.729	0.000	0.000	0.000	0.000	0.000
209	A	30	HOH	0	-0.006	-0.004	23.717	0.001	0.001	0.000	0.000	0.000
210	A	31	HOH	0	-0.032	-0.026	24.260	-0.001	-0.001	0.000	0.000	0.000
211	A	34	HOH	0	0.009	0.007	31.573	0.000	0.000	0.000	0.000	0.000
212	A	36	HOH	0	-0.018	-0.002	28.533	0.000	0.000	0.000	0.000	0.000
213	A	40	HOH	0	0.028	0.012	44.241	0.001	0.001	0.000	0.000	0.000
214	A	42	HOH	0	0.036	0.026	33.494	0.001	0.001	0.000	0.000	0.000
215	A	43	HOH	0	-0.042	-0.033	42.751	0.000	0.000	0.000	0.000	0.000
216	A	45	HOH	0	-0.011	-0.006	26.291	-0.003	-0.003	0.000	0.000	0.000
217	A	46	HOH	0	0.009	0.006	51.969	0.000	0.000	0.000	0.000	0.000
218	A	47	HOH	0	-0.036	-0.025	33.579	0.000	0.000	0.000	0.000	0.000
219	A	52	HOH	0	-0.029	-0.020	28.840	0.001	0.001	0.000	0.000	0.000
220	A	54	HOH	0	-0.007	-0.013	30.461	-0.002	-0.002	0.000	0.000	0.000
221	A	60	HOH	0	0.007	-0.003	46.848	0.000	0.000	0.000	0.000	0.000
222	A	61	HOH	0	-0.039	-0.025	9.705	0.035	0.035	0.000	0.000	0.000
223	A	63	HOH	0	-0.018	-0.017	50.315	0.000	0.000	0.000	0.000	0.000
224	A	67	HOH	0	0.023	0.014	33.969	-0.001	-0.001	0.000	0.000	0.000
225	A	69	HOH	0	0.042	0.026	52.490	0.000	0.000	0.000	0.000	0.000
226	A	75	HOH	0	0.029	0.020	41.328	0.001	0.001	0.000	0.000	0.000
227	A	76	HOH	0	0.025	0.015	29.419	-0.002	-0.002	0.000	0.000	0.000
228	A	78	HOH	0	0.027	0.017	39.703	-0.001	-0.001	0.000	0.000	0.000
229	A	81	HOH	0	-0.018	-0.009	26.376	0.000	0.000	0.000	0.000	0.000
230	A	83	HOH	0	0.035	0.021	14.014	-0.023	-0.023	0.000	0.000	0.000
231	A	86	HOH	0	0.004	-0.005	16.788	-0.009	-0.009	0.000	0.000	0.000
232	A	87	HOH	0	-0.013	-0.017	16.276	0.004	0.004	0.000	0.000	0.000
233	A	89	HOH	0	-0.001	-0.002	47.196	0.001	0.001	0.000	0.000	0.000
234	A	90	HOH	0	-0.023	-0.014	24.993	0.000	0.000	0.000	0.000	0.000
235	A	92	HOH	0	-0.013	-0.024	36.717	0.001	0.001	0.000	0.000	0.000
236	A	93	HOH	0	-0.005	-0.009	28.564	0.000	0.000	0.000	0.000	0.000
237	A	95	HOH	0	0.008	-0.001	24.498	0.002	0.002	0.000	0.000	0.000
238	A	96	HOH	0	-0.026	-0.037	30.661	0.000	0.000	0.000	0.000	0.000
239	A	101	HOH	0	0.032	0.020	25.756	-0.007	-0.007	0.000	0.000	0.000
240	A	102	HOH	0	0.004	-0.006	42.382	0.000	0.000	0.000	0.000	0.000
241	A	105	HOH	0	-0.032	-0.028	52.076	0.000	0.000	0.000	0.000	0.000
242	A	107	HOH	0	-0.014	-0.014	11.435	0.034	0.034	0.000	0.000	0.000
243	A	110	HOH	0	-0.025	-0.018	19.025	0.004	0.004	0.000	0.000	0.000
244	A	116	HOH	0	0.057	0.051	22.560	-0.003	-0.003	0.000	0.000	0.000
245	A	120	HOH	0	-0.042	-0.028	11.965	-0.003	-0.003	0.000	0.000	0.000
246	A	121	HOH	0	0.035	0.018	25.112	-0.003	-0.003	0.000	0.000	0.000
247	A	122	HOH	0	0.049	0.029	26.259	-0.006	-0.006	0.000	0.000	0.000
248	A	123	HOH	0	-0.057	-0.041	26.608	0.001	0.001	0.000	0.000	0.000
249	A	126	HOH	0	0.052	0.054	32.007	0.001	0.001	0.000	0.000	0.000
250	A	128	HOH	0	-0.045	-0.025	21.160	0.001	0.001	0.000	0.000	0.000
251	A	129	HOH	0	-0.035	-0.027	36.627	-0.001	-0.001	0.000	0.000	0.000
252	A	133	HOH	0	0.024	0.014	46.316	0.000	0.000	0.000	0.000	0.000
253	A	135	HOH	0	-0.046	-0.042	19.776	0.005	0.005	0.000	0.000	0.000
254	A	140	HOH	0	-0.008	-0.006	41.601	-0.001	-0.001	0.000	0.000	0.000
255	A	143	HOH	0	-0.019	-0.021	47.249	0.000	0.000	0.000	0.000	0.000
256	A	145	HOH	0	0.021	0.028	6.824	0.197	0.197	0.000	0.000	0.000
257	A	149	HOH	0	-0.002	-0.003	44.077	0.000	0.000	0.000	0.000	0.000
258	A	156	HOH	0	-0.034	-0.026	13.325	0.027	0.027	0.000	0.000	0.000
259	A	160	HOH	0	-0.025	-0.017	24.132	0.001	0.001	0.000	0.000	0.000
260	A	161	HOH	0	-0.010	-0.015	36.838	0.001	0.001	0.000	0.000	0.000
261	A	162	HOH	0	0.000	-0.012	31.605	0.000	0.000	0.000	0.000	0.000
262	A	163	HOH	0	-0.010	0.001	22.699	-0.002	-0.002	0.000	0.000	0.000
263	A	168	HOH	0	-0.018	-0.012	43.637	0.000	0.000	0.000	0.000	0.000
264	A	173	HOH	0	-0.032	-0.023	50.612	0.000	0.000	0.000	0.000	0.000
265	A	182	HOH	0	-0.033	-0.035	24.653	0.000	0.000	0.000	0.000	0.000
266	A	204	HOH	0	-0.011	-0.009	26.394	-0.001	-0.001	0.000	0.000	0.000
267	A	206	HOH	0	-0.004	-0.020	23.204	-0.001	-0.001	0.000	0.000	0.000
268	A	208	HOH	0	-0.003	-0.002	21.727	0.002	0.002	0.000	0.000	0.000
269	A	209	HOH	0	0.007	0.010	31.698	0.000	0.000	0.000	0.000	0.000
270	A	212	HOH	0	0.023	0.024	19.944	0.000	0.000	0.000	0.000	0.000
271	A	213	HOH	0	0.039	0.022	7.548	0.113	0.113	0.000	0.000	0.000
272	A	215	HOH	0	-0.004	-0.013	21.232	0.005	0.005	0.000	0.000	0.000
273	A	216	HOH	0	-0.026	-0.029	36.418	0.000	0.000	0.000	0.000	0.000
274	A	219	HOH	0	-0.017	-0.008	29.251	0.000	0.000	0.000	0.000	0.000
275	A	222	HOH	0	0.003	-0.007	19.934	0.001	0.001	0.000	0.000	0.000
276	A	228	HOH	0	-0.063	-0.053	21.513	-0.003	-0.003	0.000	0.000	0.000
277	A	231	HOH	0	0.045	0.029	47.424	0.000	0.000	0.000	0.000	0.000
278	A	236	HOH	0	0.026	0.020	28.556	0.000	0.000	0.000	0.000	0.000
279	A	238	HOH	0	-0.041	-0.033	38.204	0.000	0.000	0.000	0.000	0.000
280	A	241	HOH	0	0.000	-0.013	19.149	0.002	0.002	0.000	0.000	0.000
281	A	242	HOH	0	-0.002	-0.010	17.756	-0.016	-0.016	0.000	0.000	0.000
282	A	243	HOH	0	-0.036	-0.032	34.005	0.001	0.001	0.000	0.000	0.000
283	A	245	HOH	0	-0.028	-0.023	9.221	-0.012	-0.012	0.000	0.000	0.000
284	A	249	HOH	0	-0.069	-0.055	44.474	0.000	0.000	0.000	0.000	0.000
285	A	251	HOH	0	0.043	0.054	25.112	0.000	0.000	0.000	0.000	0.000
286	A	252	HOH	0	-0.030	-0.018	44.391	0.000	0.000	0.000	0.000	0.000
287	A	257	HOH	0	0.030	0.019	39.004	0.001	0.001	0.000	0.000	0.000
288	A	258	HOH	0	-0.021	-0.014	6.077	-0.183	-0.183	0.000	0.000	0.000
289	A	266	HOH	0	-0.026	-0.026	19.716	-0.005	-0.005	0.000	0.000	0.000
290	B	12	HOH	0	0.023	0.017	37.203	-0.001	-0.001	0.000	0.000	0.000
291	B	57	HOH	0	-0.002	0.003	26.015	-0.002	-0.002	0.000	0.000	0.000

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