FMO DATABASE

FMODB ID: GNQ21

Calculation Name: 7RQG-ABCD-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7RQG

Chain ID: ABCD

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-17

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	641
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-7588286.449463
FMO2-HF: Nuclear repulsion	7413555.307853
FMO2-HF: Total energy	-174731.14161
FMO2-MP2: Total energy	-175218.840721

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:1842:ALA )

Summations of interaction energy for fragment #1(A:1842:ALA )

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.
-12.641	-8.345	6.738	-4.856	-6.179	0.007

Interaction energy analysis for fragmet #1(A:1842:ALA )

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 : -0.009

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	1844	ASP	-1	-0.763	-0.856	3.768	-2.745	0.420	-0.040	-1.706	-1.420	0.003
4	A	1845	ILE	0	-0.054	-0.014	5.535	0.233	0.233	0.000	0.000	0.000	0.000
5	A	1846	GLU	-1	-0.790	-0.872	8.344	-0.313	-0.313	0.000	0.000	0.000	0.000
6	A	1847	VAL	0	0.000	-0.012	11.580	0.087	0.087	0.000	0.000	0.000	0.000
7	A	1848	THR	0	0.027	0.011	13.983	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	1849	GLY	0	0.027	0.009	17.551	0.018	0.018	0.000	0.000	0.000	0.000
9	A	1850	ASP	-1	-0.874	-0.911	20.531	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	1851	SER	0	-0.030	-0.030	20.874	0.005	0.005	0.000	0.000	0.000	0.000
11	A	1852	CYS	0	-0.031	-0.007	18.662	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	1853	ASN	0	-0.016	-0.036	18.627	0.018	0.018	0.000	0.000	0.000	0.000
13	A	1854	ASN	0	-0.024	-0.029	17.117	0.000	0.000	0.000	0.000	0.000	0.000
14	A	1855	TYR	0	0.008	0.016	18.169	0.016	0.016	0.000	0.000	0.000	0.000
15	A	1856	MET	0	-0.008	0.005	15.540	0.020	0.020	0.000	0.000	0.000	0.000
16	A	1857	LEU	0	0.045	0.011	16.098	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	1858	THR	0	0.007	0.011	18.208	0.024	0.024	0.000	0.000	0.000	0.000
18	A	1859	TYR	0	0.004	0.011	15.024	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	1860	ASN	0	-0.028	-0.009	13.729	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	1861	LYS	1	0.903	0.942	17.674	-0.169	-0.169	0.000	0.000	0.000	0.000
21	A	1862	VAL	0	0.025	-0.007	20.278	0.028	0.028	0.000	0.000	0.000	0.000
22	A	1863	GLU	-1	-0.790	-0.859	22.515	0.183	0.183	0.000	0.000	0.000	0.000
23	A	1864	ASN	0	0.005	0.012	19.346	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	1865	MET	0	-0.058	-0.006	17.908	0.054	0.054	0.000	0.000	0.000	0.000
25	A	1866	THR	0	0.036	0.019	17.896	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	1867	PRO	0	0.062	0.009	20.328	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	1868	ARG	1	0.885	0.943	17.860	-0.408	-0.408	0.000	0.000	0.000	0.000
28	A	1869	ASP	-1	-0.683	-0.793	15.477	0.567	0.567	0.000	0.000	0.000	0.000
29	A	1870	LEU	0	0.009	0.019	18.398	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	1871	GLY	0	0.039	0.014	21.622	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	1872	ALA	0	0.023	0.027	18.270	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	1873	CYS	0	-0.011	-0.005	18.444	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	1874	ILE	0	-0.037	-0.017	20.246	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	1875	ASP	-1	-0.827	-0.871	22.407	0.171	0.171	0.000	0.000	0.000	0.000
35	A	1876	CYS	0	-0.100	-0.017	19.297	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	1877	SER	0	-0.041	-0.024	21.792	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	1878	ALA	0	0.036	0.022	19.023	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	1879	ARG	1	0.820	0.875	20.639	-0.081	-0.081	0.000	0.000	0.000	0.000
39	A	1880	HIS	0	-0.026	-0.023	19.736	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	1881	ILE	0	0.007	0.014	19.971	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	1882	ASN	0	0.004	-0.011	21.202	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	1883	ALA	0	0.027	0.017	19.859	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	1884	GLN	0	0.098	0.043	21.171	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	1885	VAL	0	-0.005	-0.002	24.229	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	1886	ALA	0	-0.009	-0.008	20.676	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	1887	LYS	1	0.888	0.933	19.821	0.121	0.121	0.000	0.000	0.000	0.000
47	A	1888	SER	0	-0.017	0.017	22.838	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	1889	HIS	0	0.040	0.022	25.811	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	1890	ASN	0	-0.026	0.013	22.944	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	1891	ILE	0	0.006	0.014	20.412	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	1892	ALA	0	0.000	-0.001	16.799	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	1893	LEU	0	-0.017	-0.008	14.194	0.026	0.026	0.000	0.000	0.000	0.000
53	A	1894	ILE	0	0.003	0.021	14.282	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	1895	TRP	0	0.019	-0.004	13.099	0.049	0.049	0.000	0.000	0.000	0.000
55	A	1896	ASN	0	0.030	-0.008	14.846	0.001	0.001	0.000	0.000	0.000	0.000
56	A	1897	VAL	0	0.003	-0.007	12.126	0.053	0.053	0.000	0.000	0.000	0.000
57	A	1898	LYS	1	0.904	0.969	13.477	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	1899	ASP	-1	-0.703	-0.835	15.975	0.209	0.209	0.000	0.000	0.000	0.000
59	A	1900	PHE	0	0.005	0.005	7.480	0.070	0.070	0.000	0.000	0.000	0.000
60	A	1901	MET	0	-0.048	-0.027	8.443	0.171	0.171	0.000	0.000	0.000	0.000
61	A	1902	SER	0	-0.032	-0.007	12.625	0.061	0.061	0.000	0.000	0.000	0.000
62	A	1903	LEU	0	-0.001	0.010	12.673	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	1904	SER	0	-0.007	-0.033	12.445	0.146	0.146	0.000	0.000	0.000	0.000
64	A	1905	GLU	-1	-0.726	-0.845	7.513	1.253	1.253	0.000	0.000	0.000	0.000
65	A	1906	GLN	0	0.009	0.020	8.439	0.318	0.318	0.000	0.000	0.000	0.000
66	A	1907	LEU	0	0.055	0.032	10.570	0.000	0.000	0.000	0.000	0.000	0.000
67	A	1908	ARG	1	0.759	0.876	7.321	-1.271	-1.271	0.000	0.000	0.000	0.000
68	A	1909	LYS	1	0.835	0.902	4.516	-2.594	-2.523	-0.001	-0.008	-0.061	0.000
69	A	1910	GLN	0	-0.002	0.013	7.417	-0.269	-0.269	0.000	0.000	0.000	0.000
70	A	1911	ILE	0	0.028	0.027	10.740	-0.127	-0.127	0.000	0.000	0.000	0.000
71	A	1912	ARG	1	0.909	0.952	2.728	-1.119	-0.526	0.157	-0.269	-0.481	0.000
72	A	1913	SER	0	-0.010	0.007	8.811	-0.208	-0.208	0.000	0.000	0.000	0.000
73	A	1914	ALA	0	0.014	0.016	9.791	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	1915	ALA	0	0.020	0.021	11.436	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	1916	LYS	1	0.939	0.982	9.653	0.260	0.260	0.000	0.000	0.000	0.000
76	A	1917	LYS	1	0.913	0.956	12.034	-0.112	-0.112	0.000	0.000	0.000	0.000
77	A	1918	ASN	0	-0.030	-0.017	14.678	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	1919	ASN	0	-0.011	0.007	15.661	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	1920	LEU	0	0.065	0.036	15.250	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	1921	PRO	0	0.027	0.025	13.529	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	1922	PHE	0	0.011	-0.007	9.295	0.080	0.080	0.000	0.000	0.000	0.000
82	A	1923	LYS	1	0.813	0.889	11.269	0.150	0.150	0.000	0.000	0.000	0.000
83	A	1924	LEU	0	0.001	0.002	8.853	0.088	0.088	0.000	0.000	0.000	0.000
84	A	1925	THR	0	0.033	0.025	13.046	-0.056	-0.056	0.000	0.000	0.000	0.000
85	C	1926	CYS	0	-0.002	-0.018	15.029	0.017	0.017	0.000	0.000	0.000	0.000
86	A	1927	ALA	0	0.019	0.048	18.222	0.016	0.016	0.000	0.000	0.000	0.000
87	A	1928	THR	0	-0.048	-0.051	20.546	0.021	0.021	0.000	0.000	0.000	0.000
88	A	1929	THR	0	-0.008	0.016	22.964	0.008	0.008	0.000	0.000	0.000	0.000
89	A	1930	ARG	1	0.877	0.936	21.231	-0.098	-0.098	0.000	0.000	0.000	0.000
90	A	1931	GLN	0	0.011	0.029	21.831	0.000	0.000	0.000	0.000	0.000	0.000
91	A	1932	VAL	0	0.009	0.022	25.062	0.009	0.009	0.000	0.000	0.000	0.000
92	A	1933	VAL	0	-0.020	-0.007	26.292	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	1934	ASN	0	0.028	0.021	28.221	0.002	0.002	0.000	0.000	0.000	0.000
94	A	1935	VAL	0	0.024	0.029	25.237	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	1936	VAL	0	0.036	0.026	28.058	0.007	0.007	0.000	0.000	0.000	0.000
96	A	1937	THR	0	0.032	0.016	23.902	0.004	0.004	0.000	0.000	0.000	0.000
97	A	1938	THR	0	-0.021	-0.003	25.312	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	1939	LYS	1	0.919	0.961	24.845	-0.114	-0.114	0.000	0.000	0.000	0.000
99	A	1940	ILE	0	-0.013	0.006	19.952	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	1941	ALA	0	-0.012	-0.025	24.221	0.003	0.003	0.000	0.000	0.000	0.000
101	A	1942	LEU	0	0.037	0.003	26.390	0.001	0.001	0.000	0.000	0.000	0.000
102	A	1943	LYS	1	0.838	0.918	28.772	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	1	NME	0	0.089	0.070	32.259	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	1843	ACE	0	-0.036	-0.038	35.669	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	1844	ASP	-1	-0.820	-0.903	31.023	0.084	0.084	0.000	0.000	0.000	0.000
106	B	1845	ILE	0	-0.116	-0.031	30.606	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	1846	GLU	-1	-0.761	-0.872	23.740	0.091	0.091	0.000	0.000	0.000	0.000
108	B	1847	VAL	0	-0.038	-0.024	26.791	-0.009	-0.009	0.000	0.000	0.000	0.000
109	B	1848	THR	0	-0.002	-0.028	23.577	0.008	0.008	0.000	0.000	0.000	0.000
110	B	1849	GLY	0	0.041	0.038	23.668	-0.006	-0.006	0.000	0.000	0.000	0.000
111	B	1850	ASP	-1	-0.753	-0.826	23.976	0.003	0.003	0.000	0.000	0.000	0.000
112	B	1851	SER	0	0.049	0.035	25.935	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	1852	CYS	0	-0.077	0.012	29.156	0.007	0.007	0.000	0.000	0.000	0.000
114	B	1853	ASN	0	0.005	-0.027	32.062	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	1854	ASN	0	-0.003	-0.018	34.418	0.001	0.001	0.000	0.000	0.000	0.000
116	B	1855	TYR	0	0.029	0.029	33.967	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	1856	MET	0	-0.012	0.011	37.785	0.004	0.004	0.000	0.000	0.000	0.000
118	B	1857	LEU	0	0.022	0.002	38.094	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	1858	THR	0	0.040	0.011	41.628	0.000	0.000	0.000	0.000	0.000	0.000
120	B	1859	TYR	0	-0.012	0.009	43.998	0.000	0.000	0.000	0.000	0.000	0.000
121	B	1860	ASN	0	-0.038	-0.030	42.265	0.002	0.002	0.000	0.000	0.000	0.000
122	B	1861	LYS	1	0.949	0.990	46.375	-0.023	-0.023	0.000	0.000	0.000	0.000
123	B	1862	VAL	0	0.065	0.014	48.791	0.000	0.000	0.000	0.000	0.000	0.000
124	B	1863	GLU	-1	-0.775	-0.857	50.814	0.011	0.011	0.000	0.000	0.000	0.000
125	B	1864	ASN	0	-0.005	0.019	51.580	0.000	0.000	0.000	0.000	0.000	0.000
126	B	1865	MET	0	-0.073	-0.018	46.692	0.000	0.000	0.000	0.000	0.000	0.000
127	B	1866	THR	0	0.028	0.025	51.911	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	1867	PRO	0	0.090	0.032	52.732	0.000	0.000	0.000	0.000	0.000	0.000
129	B	1868	ARG	1	0.873	0.940	47.647	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	1869	ASP	-1	-0.724	-0.809	48.241	0.009	0.009	0.000	0.000	0.000	0.000
131	B	1870	LEU	0	0.008	0.008	48.166	0.000	0.000	0.000	0.000	0.000	0.000
132	B	1871	GLY	0	0.043	0.018	49.175	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	1872	ALA	0	0.026	0.025	46.124	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	1873	CYS	0	-0.047	-0.032	44.422	0.000	0.000	0.000	0.000	0.000	0.000
135	B	1874	ILE	0	-0.017	-0.008	44.604	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	1875	ASP	-1	-0.786	-0.834	45.812	-0.012	-0.012	0.000	0.000	0.000	0.000
137	B	1876	CYS	0	-0.134	-0.047	40.742	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	1877	SER	0	-0.016	-0.002	40.824	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	1878	ALA	0	0.047	0.032	40.839	0.000	0.000	0.000	0.000	0.000	0.000
140	B	1879	ARG	1	0.794	0.882	38.994	0.006	0.006	0.000	0.000	0.000	0.000
141	B	1880	HIS	0	-0.021	-0.017	40.963	0.001	0.001	0.000	0.000	0.000	0.000
142	B	1881	ILE	0	-0.019	-0.008	36.351	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	1882	ASN	0	0.021	0.002	40.626	0.005	0.005	0.000	0.000	0.000	0.000
144	B	1883	ALA	0	0.031	0.012	39.059	0.001	0.001	0.000	0.000	0.000	0.000
145	B	1884	GLN	0	0.061	0.025	38.049	0.004	0.004	0.000	0.000	0.000	0.000
146	B	1885	VAL	0	0.052	0.044	37.459	0.002	0.002	0.000	0.000	0.000	0.000
147	B	1886	ALA	0	0.006	0.001	35.124	0.000	0.000	0.000	0.000	0.000	0.000
148	B	1887	LYS	1	0.883	0.937	33.478	-0.045	-0.045	0.000	0.000	0.000	0.000
149	B	1888	SER	0	-0.037	-0.003	32.986	0.006	0.006	0.000	0.000	0.000	0.000
150	B	1889	HIS	0	-0.032	-0.015	31.293	0.000	0.000	0.000	0.000	0.000	0.000
151	B	1890	ASN	0	-0.036	0.016	28.055	0.004	0.004	0.000	0.000	0.000	0.000
152	B	1891	ILE	0	0.004	0.017	28.873	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	1892	ALA	0	0.021	0.008	29.139	0.005	0.005	0.000	0.000	0.000	0.000
154	B	1893	LEU	0	-0.025	-0.016	31.198	-0.007	-0.007	0.000	0.000	0.000	0.000
155	B	1894	ILE	0	0.006	0.011	28.037	0.005	0.005	0.000	0.000	0.000	0.000
156	B	1895	TRP	0	0.021	0.000	32.101	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	1896	ASN	0	0.038	0.012	33.439	0.004	0.004	0.000	0.000	0.000	0.000
158	B	1897	VAL	0	-0.012	-0.015	32.912	0.003	0.003	0.000	0.000	0.000	0.000
159	B	1898	LYS	1	0.884	0.936	35.612	0.018	0.018	0.000	0.000	0.000	0.000
160	B	1899	ASP	-1	-0.693	-0.806	38.134	-0.011	-0.011	0.000	0.000	0.000	0.000
161	B	1900	PHE	0	-0.031	-0.009	37.517	0.003	0.003	0.000	0.000	0.000	0.000
162	B	1901	MET	0	-0.060	-0.037	38.879	0.004	0.004	0.000	0.000	0.000	0.000
163	B	1902	SER	0	0.023	0.030	41.390	0.000	0.000	0.000	0.000	0.000	0.000
164	B	1903	LEU	0	-0.004	0.006	42.334	0.000	0.000	0.000	0.000	0.000	0.000
165	B	1904	SER	0	-0.036	-0.054	45.140	0.002	0.002	0.000	0.000	0.000	0.000
166	B	1905	GLU	-1	-0.834	-0.903	45.109	0.019	0.019	0.000	0.000	0.000	0.000
167	B	1906	GLN	0	0.014	0.005	45.500	0.003	0.003	0.000	0.000	0.000	0.000
168	B	1907	LEU	0	0.078	0.047	44.664	0.002	0.002	0.000	0.000	0.000	0.000
169	B	1908	ARG	1	0.891	0.955	40.651	-0.013	-0.013	0.000	0.000	0.000	0.000
170	B	1909	LYS	1	0.874	0.937	41.271	-0.023	-0.023	0.000	0.000	0.000	0.000
171	B	1910	GLN	0	0.014	0.039	42.490	0.002	0.002	0.000	0.000	0.000	0.000
172	B	1911	ILE	0	0.044	0.027	38.797	0.003	0.003	0.000	0.000	0.000	0.000
173	B	1912	ARG	1	0.883	0.927	36.857	-0.031	-0.031	0.000	0.000	0.000	0.000
174	B	1913	SER	0	-0.001	-0.019	38.618	0.005	0.005	0.000	0.000	0.000	0.000
175	B	1914	ALA	0	-0.058	-0.011	40.689	0.002	0.002	0.000	0.000	0.000	0.000
176	B	1915	ALA	0	0.006	0.008	35.461	0.002	0.002	0.000	0.000	0.000	0.000
177	B	1916	LYS	1	0.838	0.929	32.973	-0.060	-0.060	0.000	0.000	0.000	0.000
178	B	1917	LYS	1	0.982	1.002	37.537	-0.038	-0.038	0.000	0.000	0.000	0.000
179	B	1918	ASN	0	-0.078	-0.049	38.814	0.001	0.001	0.000	0.000	0.000	0.000
180	B	1919	ASN	0	0.011	0.018	33.219	0.000	0.000	0.000	0.000	0.000	0.000
181	B	1920	LEU	0	0.013	0.018	33.166	0.003	0.003	0.000	0.000	0.000	0.000
182	B	1921	PRO	0	0.017	0.012	28.931	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	1922	PHE	0	0.003	-0.013	31.356	-0.006	-0.006	0.000	0.000	0.000	0.000
184	B	1923	LYS	1	0.886	0.919	25.735	-0.053	-0.053	0.000	0.000	0.000	0.000
185	B	1924	LEU	0	-0.017	-0.003	30.179	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	1925	THR	0	0.008	-0.007	28.484	0.002	0.002	0.000	0.000	0.000	0.000
187	D	1926	CYS	0	0.029	-0.013	28.053	0.011	0.011	0.000	0.000	0.000	0.000
188	B	1927	ALA	0	0.024	0.043	28.345	-0.006	-0.006	0.000	0.000	0.000	0.000
189	B	1928	THR	0	0.043	0.018	30.447	0.005	0.005	0.000	0.000	0.000	0.000
190	B	1929	THR	0	0.028	0.019	29.640	0.002	0.002	0.000	0.000	0.000	0.000
191	B	1930	ARG	1	0.879	0.918	32.134	0.024	0.024	0.000	0.000	0.000	0.000
192	B	1931	GLN	0	0.024	0.027	26.924	-0.004	-0.004	0.000	0.000	0.000	0.000
193	B	1932	VAL	0	-0.040	-0.024	32.365	0.006	0.006	0.000	0.000	0.000	0.000
194	B	1933	VAL	0	0.049	0.029	33.153	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	1934	ASN	0	0.012	0.015	35.697	0.002	0.002	0.000	0.000	0.000	0.000
196	B	1935	VAL	0	0.051	0.022	37.769	0.002	0.002	0.000	0.000	0.000	0.000
197	B	1936	VAL	0	0.027	0.029	36.658	0.002	0.002	0.000	0.000	0.000	0.000
198	B	1937	THR	0	-0.010	-0.004	37.959	0.002	0.002	0.000	0.000	0.000	0.000
199	B	1938	THR	0	-0.037	-0.011	40.861	-0.003	-0.003	0.000	0.000	0.000	0.000
200	B	1939	LYS	1	0.937	0.980	43.907	0.008	0.008	0.000	0.000	0.000	0.000
201	B	1940	ILE	0	0.017	0.012	44.007	0.001	0.001	0.000	0.000	0.000	0.000
202	B	1941	ALA	0	0.047	0.025	46.765	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	1942	LEU	0	0.029	0.017	50.272	0.002	0.002	0.000	0.000	0.000	0.000
204	B	1943	LYS	1	0.880	0.941	52.704	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	1944	NME	0	0.071	0.044	55.696	-0.001	-0.001	0.000	0.000	0.000	0.000
206	C	1843	ACE	0	-0.034	-0.031	19.653	0.005	0.005	0.000	0.000	0.000	0.000
207	C	1844	ASP	-1	-0.828	-0.924	19.308	0.190	0.190	0.000	0.000	0.000	0.000
208	C	1845	ILE	0	-0.074	-0.021	13.572	0.027	0.027	0.000	0.000	0.000	0.000
209	C	1846	GLU	-1	-0.731	-0.814	16.903	0.073	0.073	0.000	0.000	0.000	0.000
210	C	1847	VAL	0	-0.001	-0.008	15.797	-0.003	-0.003	0.000	0.000	0.000	0.000
211	C	1848	THR	0	-0.029	-0.027	18.346	-0.006	-0.006	0.000	0.000	0.000	0.000
212	C	1849	GLY	0	0.073	0.053	19.800	-0.013	-0.013	0.000	0.000	0.000	0.000
213	C	1850	ASP	-1	-0.759	-0.821	21.768	-0.018	-0.018	0.000	0.000	0.000	0.000
214	C	1851	SER	0	0.046	0.047	20.728	-0.016	-0.016	0.000	0.000	0.000	0.000
215	C	1852	CYS	0	-0.013	0.016	16.900	0.008	0.008	0.000	0.000	0.000	0.000
216	C	1853	ASN	0	0.020	-0.031	18.491	-0.007	-0.007	0.000	0.000	0.000	0.000
217	C	1854	ASN	0	-0.026	-0.028	14.304	0.033	0.033	0.000	0.000	0.000	0.000
218	C	1855	TYR	0	0.017	0.017	15.829	-0.013	-0.013	0.000	0.000	0.000	0.000
219	C	1856	MET	0	-0.003	0.010	11.620	0.054	0.054	0.000	0.000	0.000	0.000
220	C	1857	LEU	0	0.057	0.017	16.569	-0.024	-0.024	0.000	0.000	0.000	0.000
221	C	1858	THR	0	-0.010	-0.016	17.928	0.007	0.007	0.000	0.000	0.000	0.000
222	C	1859	TYR	0	-0.069	-0.030	17.598	0.008	0.008	0.000	0.000	0.000	0.000
223	C	1860	ASN	0	-0.039	-0.029	13.906	-0.008	-0.008	0.000	0.000	0.000	0.000
224	C	1861	LYS	1	0.874	0.937	15.957	-0.111	-0.111	0.000	0.000	0.000	0.000
225	C	1862	VAL	0	0.054	0.016	14.595	0.028	0.028	0.000	0.000	0.000	0.000
226	C	1863	GLU	-1	-0.866	-0.910	14.714	0.025	0.025	0.000	0.000	0.000	0.000
227	C	1864	ASN	0	0.045	0.036	14.313	0.016	0.016	0.000	0.000	0.000	0.000
228	C	1865	MET	0	-0.088	-0.008	10.266	0.143	0.143	0.000	0.000	0.000	0.000
229	C	1866	THR	0	0.044	0.003	6.807	-0.203	-0.203	0.000	0.000	0.000	0.000
230	C	1867	PRO	0	0.085	0.019	9.543	-0.117	-0.117	0.000	0.000	0.000	0.000
231	C	1868	ARG	1	0.961	0.980	4.046	3.070	3.165	-0.001	-0.013	-0.081	0.000
232	C	1869	ASP	-1	-0.767	-0.831	5.569	-0.584	-0.584	0.000	0.000	0.000	0.000
233	C	1870	LEU	0	0.022	0.013	7.387	0.117	0.117	0.000	0.000	0.000	0.000
234	C	1871	GLY	0	0.025	0.008	10.440	0.086	0.086	0.000	0.000	0.000	0.000
235	C	1872	ALA	0	0.018	0.012	7.167	0.081	0.081	0.000	0.000	0.000	0.000
236	C	1873	CYS	0	-0.034	-0.023	9.157	0.246	0.246	0.000	0.000	0.000	0.000
237	C	1874	ILE	0	-0.044	-0.026	11.496	0.117	0.117	0.000	0.000	0.000	0.000
238	C	1875	ASP	-1	-0.772	-0.826	11.851	-0.810	-0.810	0.000	0.000	0.000	0.000
239	C	1876	CYS	0	-0.086	-0.012	11.235	0.112	0.112	0.000	0.000	0.000	0.000
240	C	1877	SER	0	-0.015	-0.006	13.845	0.107	0.107	0.000	0.000	0.000	0.000
241	C	1878	ALA	0	0.053	0.036	13.401	0.068	0.068	0.000	0.000	0.000	0.000
242	C	1879	ARG	1	0.852	0.933	15.503	0.166	0.166	0.000	0.000	0.000	0.000
243	C	1880	HIS	0	-0.007	-0.014	16.397	-0.002	-0.002	0.000	0.000	0.000	0.000
244	C	1881	ILE	0	-0.010	0.001	19.454	-0.005	-0.005	0.000	0.000	0.000	0.000
245	C	1882	ASN	0	0.037	0.001	21.951	0.021	0.021	0.000	0.000	0.000	0.000
246	C	1883	ALA	0	0.032	0.006	23.694	0.000	0.000	0.000	0.000	0.000	0.000
247	C	1884	GLN	0	0.037	0.032	24.891	-0.002	-0.002	0.000	0.000	0.000	0.000
248	C	1885	VAL	0	0.028	0.033	26.855	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	1886	ALA	0	0.015	0.002	23.962	-0.003	-0.003	0.000	0.000	0.000	0.000
250	C	1887	LYS	1	0.882	0.941	25.993	-0.076	-0.076	0.000	0.000	0.000	0.000
251	C	1888	SER	0	-0.004	0.001	28.350	-0.004	-0.004	0.000	0.000	0.000	0.000
252	C	1889	HIS	0	0.006	0.016	28.549	-0.009	-0.009	0.000	0.000	0.000	0.000
253	C	1890	ASN	0	-0.075	-0.036	28.586	0.004	0.004	0.000	0.000	0.000	0.000
254	C	1891	ILE	0	-0.013	0.002	23.066	-0.004	-0.004	0.000	0.000	0.000	0.000
255	C	1892	ALA	0	-0.010	-0.003	21.812	0.014	0.014	0.000	0.000	0.000	0.000
256	C	1893	LEU	0	-0.030	-0.009	17.237	-0.020	-0.020	0.000	0.000	0.000	0.000
257	C	1894	ILE	0	0.004	0.013	17.549	0.032	0.032	0.000	0.000	0.000	0.000
258	C	1895	TRP	0	0.031	-0.003	10.723	-0.042	-0.042	0.000	0.000	0.000	0.000
259	C	1896	ASN	0	0.054	0.003	13.150	-0.016	-0.016	0.000	0.000	0.000	0.000
260	C	1897	VAL	0	-0.010	-0.011	10.477	-0.049	-0.049	0.000	0.000	0.000	0.000
261	C	1898	LYS	1	0.878	0.934	9.050	1.090	1.090	0.000	0.000	0.000	0.000
262	C	1899	ASP	-1	-0.734	-0.825	8.384	-0.896	-0.896	0.000	0.000	0.000	0.000
263	C	1900	PHE	0	-0.014	-0.006	8.392	-0.159	-0.159	0.000	0.000	0.000	0.000
264	C	1901	MET	0	-0.084	-0.044	4.961	0.376	0.376	0.000	0.000	0.000	0.000
265	C	1902	SER	0	-0.082	-0.025	3.603	-1.434	-1.090	0.011	-0.203	-0.153	-0.001
266	C	1903	LEU	0	0.022	0.023	4.268	-1.596	-1.451	-0.001	-0.087	-0.057	0.000
267	C	1904	SER	0	0.026	-0.020	2.040	-1.473	-0.303	4.047	-3.191	-2.026	0.004
268	C	1905	GLU	-1	-0.788	-0.892	3.011	2.717	1.691	0.032	1.457	-0.464	0.001
269	C	1906	GLN	0	-0.002	0.003	5.459	-0.969	-0.969	0.000	0.000	0.000	0.000
270	C	1907	LEU	0	0.058	0.024	6.797	-0.376	-0.376	0.000	0.000	0.000	0.000
271	C	1908	ARG	1	0.825	0.909	2.249	-3.995	-4.389	2.534	-0.770	-1.370	0.000
272	C	1909	LYS	1	0.879	0.944	8.347	-1.388	-1.388	0.000	0.000	0.000	0.000
273	C	1910	GLN	0	0.055	0.048	10.830	-0.253	-0.253	0.000	0.000	0.000	0.000
274	C	1911	ILE	0	0.033	0.031	10.168	-0.095	-0.095	0.000	0.000	0.000	0.000
275	C	1912	ARG	1	0.882	0.928	8.963	-0.939	-0.939	0.000	0.000	0.000	0.000
276	C	1913	SER	0	-0.044	-0.031	14.751	-0.052	-0.052	0.000	0.000	0.000	0.000
277	C	1914	ALA	0	-0.005	0.008	16.290	-0.041	-0.041	0.000	0.000	0.000	0.000
278	C	1915	ALA	0	0.002	0.007	17.543	-0.031	-0.031	0.000	0.000	0.000	0.000
279	C	1916	LYS	1	0.957	0.985	19.026	-0.364	-0.364	0.000	0.000	0.000	0.000
280	C	1917	LYS	1	0.960	1.002	20.645	-0.171	-0.171	0.000	0.000	0.000	0.000
281	C	1918	ASN	0	-0.011	-0.015	22.446	-0.002	-0.002	0.000	0.000	0.000	0.000
282	C	1919	ASN	0	-0.017	-0.003	24.124	-0.024	-0.024	0.000	0.000	0.000	0.000
283	C	1920	LEU	0	0.008	0.002	22.052	-0.020	-0.020	0.000	0.000	0.000	0.000
284	C	1921	PRO	0	0.007	0.010	21.233	0.024	0.024	0.000	0.000	0.000	0.000
285	C	1922	PHE	0	0.016	-0.008	12.131	0.001	0.001	0.000	0.000	0.000	0.000
286	C	1923	LYS	1	0.775	0.873	17.298	-0.048	-0.048	0.000	0.000	0.000	0.000
287	C	1924	LEU	0	-0.010	0.001	11.556	-0.013	-0.013	0.000	0.000	0.000	0.000
288	C	1925	THR	0	0.026	0.009	14.940	0.005	0.005	0.000	0.000	0.000	0.000
289	C	1927	ALA	0	-0.026	0.008	16.523	-0.030	-0.030	0.000	0.000	0.000	0.000
290	C	1928	THR	0	0.066	0.032	16.997	-0.003	-0.003	0.000	0.000	0.000	0.000
291	C	1929	THR	0	0.023	0.011	19.062	-0.018	-0.018	0.000	0.000	0.000	0.000
292	C	1930	ARG	1	0.844	0.902	16.553	0.291	0.291	0.000	0.000	0.000	0.000
293	C	1931	GLN	0	-0.075	-0.042	22.410	0.018	0.018	0.000	0.000	0.000	0.000
294	C	1932	VAL	0	0.047	0.023	24.486	-0.011	-0.011	0.000	0.000	0.000	0.000
295	C	1933	VAL	0	-0.042	0.001	26.465	0.004	0.004	0.000	0.000	0.000	0.000
296	C	1934	ASN	0	0.007	-0.012	27.769	-0.012	-0.012	0.000	0.000	0.000	0.000
297	C	1935	VAL	0	-0.001	-0.002	25.439	0.011	0.011	0.000	0.000	0.000	0.000
298	C	1936	VAL	0	0.058	0.043	26.857	-0.012	-0.012	0.000	0.000	0.000	0.000
299	C	1937	THR	0	0.019	0.014	22.207	0.000	0.000	0.000	0.000	0.000	0.000
300	C	1938	THR	0	0.004	0.008	22.491	-0.004	-0.004	0.000	0.000	0.000	0.000
301	C	1939	LYS	1	0.917	0.954	18.485	0.319	0.319	0.000	0.000	0.000	0.000
302	C	1940	ILE	0	-0.005	0.002	14.398	0.015	0.015	0.000	0.000	0.000	0.000
303	C	1941	ALA	0	0.010	0.003	17.726	-0.044	-0.044	0.000	0.000	0.000	0.000
304	C	1942	LEU	0	0.029	0.012	16.820	0.027	0.027	0.000	0.000	0.000	0.000
305	C	1943	LYS	1	0.908	0.946	19.882	0.045	0.045	0.000	0.000	0.000	0.000
306	C	1944	NME	0	0.055	0.060	22.766	0.011	0.011	0.000	0.000	0.000	0.000
307	D	1843	ACE	0	0.006	-0.010	50.231	0.000	0.000	0.000	0.000	0.000	0.000
308	D	1844	ASP	-1	-0.812	-0.868	44.471	-0.002	-0.002	0.000	0.000	0.000	0.000
309	D	1845	ILE	0	-0.082	-0.019	39.697	-0.001	-0.001	0.000	0.000	0.000	0.000
310	D	1846	GLU	-1	-0.776	-0.873	39.919	-0.018	-0.018	0.000	0.000	0.000	0.000
311	D	1847	VAL	0	-0.058	-0.040	34.374	0.003	0.003	0.000	0.000	0.000	0.000
312	D	1848	THR	0	-0.007	-0.025	34.718	-0.006	-0.006	0.000	0.000	0.000	0.000
313	D	1849	GLY	0	0.047	0.035	31.459	0.003	0.003	0.000	0.000	0.000	0.000
314	D	1850	ASP	-1	-0.769	-0.798	30.863	-0.033	-0.033	0.000	0.000	0.000	0.000
315	D	1851	SER	0	0.009	0.007	29.058	0.001	0.001	0.000	0.000	0.000	0.000
316	D	1852	CYS	0	-0.031	0.005	30.059	0.003	0.003	0.000	0.000	0.000	0.000
317	D	1853	ASN	0	-0.011	-0.041	32.744	0.004	0.004	0.000	0.000	0.000	0.000
318	D	1854	ASN	0	-0.044	-0.034	32.378	-0.001	-0.001	0.000	0.000	0.000	0.000
319	D	1855	TYR	0	0.041	0.039	36.407	0.005	0.005	0.000	0.000	0.000	0.000
320	D	1856	MET	0	-0.041	-0.009	39.878	0.001	0.001	0.000	0.000	0.000	0.000
321	D	1857	LEU	0	-0.008	-0.002	42.754	0.000	0.000	0.000	0.000	0.000	0.000
322	D	1858	THR	0	0.012	0.020	46.244	0.001	0.001	0.000	0.000	0.000	0.000
323	D	1859	TYR	0	0.051	0.008	48.218	-0.002	-0.002	0.000	0.000	0.000	0.000
324	D	1860	ASN	0	0.000	0.021	48.182	-0.001	-0.001	0.000	0.000	0.000	0.000
325	D	1861	LYS	1	0.897	0.931	50.594	-0.020	-0.020	0.000	0.000	0.000	0.000
326	D	1862	VAL	0	0.055	0.005	48.533	0.002	0.002	0.000	0.000	0.000	0.000
327	D	1863	GLU	-1	-0.760	-0.825	48.632	0.021	0.021	0.000	0.000	0.000	0.000
328	D	1864	ASN	0	-0.033	0.010	50.329	0.001	0.001	0.000	0.000	0.000	0.000
329	D	1865	MET	0	-0.104	-0.033	44.790	0.002	0.002	0.000	0.000	0.000	0.000
330	D	1866	THR	0	0.089	0.044	42.428	-0.001	-0.001	0.000	0.000	0.000	0.000
331	D	1867	PRO	0	-0.033	-0.011	39.650	0.002	0.002	0.000	0.000	0.000	0.000
332	D	1868	NME	0	-0.028	-0.013	37.749	0.002	0.002	0.000	0.000	0.000	0.000
333	D	1875	ACE	0	0.012	0.003	28.720	0.002	0.002	0.000	0.000	0.000	0.000
334	D	1876	CYS	0	0.009	-0.005	29.361	-0.005	-0.005	0.000	0.000	0.000	0.000
335	D	1877	SER	0	-0.040	-0.008	30.707	-0.003	-0.003	0.000	0.000	0.000	0.000
336	D	1878	ALA	0	0.028	0.013	33.431	-0.006	-0.006	0.000	0.000	0.000	0.000
337	D	1879	ARG	1	0.929	0.972	35.343	-0.030	-0.030	0.000	0.000	0.000	0.000
338	D	1880	HIS	0	0.034	0.011	38.493	-0.005	-0.005	0.000	0.000	0.000	0.000
339	D	1881	ILE	0	-0.002	0.006	42.274	0.000	0.000	0.000	0.000	0.000	0.000
340	D	1882	ASN	0	0.038	0.009	44.236	-0.001	-0.001	0.000	0.000	0.000	0.000
341	D	1883	ALA	0	0.033	0.014	47.979	-0.002	-0.002	0.000	0.000	0.000	0.000
342	D	1884	GLN	0	0.056	0.030	49.811	-0.001	-0.001	0.000	0.000	0.000	0.000
343	D	1885	VAL	0	0.018	0.020	46.583	-0.002	-0.002	0.000	0.000	0.000	0.000
344	D	1886	ALA	0	0.011	0.000	46.150	-0.002	-0.002	0.000	0.000	0.000	0.000
345	D	1887	LYS	1	0.880	0.922	47.322	-0.006	-0.006	0.000	0.000	0.000	0.000
346	D	1888	SER	0	-0.045	-0.024	50.443	-0.002	-0.002	0.000	0.000	0.000	0.000
347	D	1889	HIS	0	-0.040	-0.023	46.044	-0.002	-0.002	0.000	0.000	0.000	0.000
348	D	1890	ASN	0	-0.006	0.030	46.700	-0.002	-0.002	0.000	0.000	0.000	0.000
349	D	1891	ILE	0	0.004	0.024	42.273	-0.002	-0.002	0.000	0.000	0.000	0.000
350	D	1892	ALA	0	0.055	0.017	40.622	0.001	0.001	0.000	0.000	0.000	0.000
351	D	1893	LEU	0	-0.031	-0.024	40.425	0.001	0.001	0.000	0.000	0.000	0.000
352	D	1894	ILE	0	-0.007	0.014	34.910	0.000	0.000	0.000	0.000	0.000	0.000
353	D	1895	TRP	0	-0.001	-0.017	35.482	0.005	0.005	0.000	0.000	0.000	0.000
354	D	1896	ASN	0	0.027	-0.008	28.343	0.003	0.003	0.000	0.000	0.000	0.000
355	D	1897	VAL	0	-0.005	-0.005	31.192	0.005	0.005	0.000	0.000	0.000	0.000
356	D	1898	LYS	1	0.866	0.930	24.723	-0.066	-0.066	0.000	0.000	0.000	0.000
357	D	1899	ASP	-1	-0.761	-0.835	30.604	0.055	0.055	0.000	0.000	0.000	0.000
358	D	1900	PHE	0	-0.018	-0.020	32.794	0.001	0.001	0.000	0.000	0.000	0.000
359	D	1901	MET	0	-0.070	-0.051	34.101	0.000	0.000	0.000	0.000	0.000	0.000
360	D	1902	SER	0	0.041	0.024	32.342	0.004	0.004	0.000	0.000	0.000	0.000
361	D	1903	LEU	0	-0.021	0.014	34.859	0.002	0.002	0.000	0.000	0.000	0.000
362	D	1904	SER	0	0.049	0.017	38.237	-0.002	-0.002	0.000	0.000	0.000	0.000
363	D	1905	GLU	-1	-0.806	-0.866	41.234	0.022	0.022	0.000	0.000	0.000	0.000
364	D	1906	GLN	0	0.058	0.020	43.822	-0.001	-0.001	0.000	0.000	0.000	0.000
365	D	1907	LEU	0	0.033	0.020	40.769	-0.002	-0.002	0.000	0.000	0.000	0.000
366	D	1908	ARG	1	0.826	0.918	38.169	-0.041	-0.041	0.000	0.000	0.000	0.000
367	D	1909	LYS	1	0.856	0.911	42.865	-0.022	-0.022	0.000	0.000	0.000	0.000
368	D	1910	GLN	0	0.007	0.014	46.159	-0.002	-0.002	0.000	0.000	0.000	0.000
369	D	1911	ILE	0	-0.009	0.008	40.576	-0.002	-0.002	0.000	0.000	0.000	0.000
370	D	1912	ARG	1	0.899	0.950	42.796	-0.015	-0.015	0.000	0.000	0.000	0.000
371	D	1913	SER	0	-0.008	0.006	45.739	-0.003	-0.003	0.000	0.000	0.000	0.000
372	D	1914	ALA	0	0.039	0.019	47.566	-0.002	-0.002	0.000	0.000	0.000	0.000
373	D	1915	ALA	0	0.028	0.025	45.532	-0.001	-0.001	0.000	0.000	0.000	0.000
374	D	1916	LYS	1	0.919	0.968	47.616	-0.002	-0.002	0.000	0.000	0.000	0.000
375	D	1917	LYS	1	0.850	0.921	50.480	-0.011	-0.011	0.000	0.000	0.000	0.000
376	D	1918	ASN	0	-0.048	-0.038	50.421	-0.001	-0.001	0.000	0.000	0.000	0.000
377	D	1919	ASN	0	0.008	0.016	51.353	-0.001	-0.001	0.000	0.000	0.000	0.000
378	D	1920	LEU	0	0.008	0.001	46.123	-0.001	-0.001	0.000	0.000	0.000	0.000
379	D	1921	PRO	0	-0.023	0.000	43.923	0.001	0.001	0.000	0.000	0.000	0.000
380	D	1922	PHE	0	0.002	-0.012	39.665	0.001	0.001	0.000	0.000	0.000	0.000
381	D	1923	LYS	1	0.875	0.922	38.166	0.017	0.017	0.000	0.000	0.000	0.000
382	D	1924	LEU	0	-0.015	0.005	35.591	0.004	0.004	0.000	0.000	0.000	0.000
383	D	1925	THR	0	0.011	0.001	31.488	-0.006	-0.006	0.000	0.000	0.000	0.000
384	D	1927	ALA	0	-0.025	0.019	26.709	0.005	0.005	0.000	0.000	0.000	0.000
385	D	1928	THR	0	-0.023	-0.038	24.032	0.012	0.012	0.000	0.000	0.000	0.000
386	D	1929	THR	0	0.004	0.010	24.623	0.008	0.008	0.000	0.000	0.000	0.000
387	D	1930	ARG	1	0.898	0.949	26.833	-0.032	-0.032	0.000	0.000	0.000	0.000
388	D	1931	GLN	0	0.010	0.025	29.852	0.002	0.002	0.000	0.000	0.000	0.000
389	D	1932	NME	0	0.013	0.017	32.331	0.001	0.001	0.000	0.000	0.000	0.000
390	A	2001	HOH	0	0.008	0.001	16.700	0.022	0.022	0.000	0.000	0.000	0.000
391	A	2002	HOH	0	0.049	0.031	21.922	0.010	0.010	0.000	0.000	0.000	0.000
392	A	2003	HOH	0	-0.018	-0.016	28.215	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	2004	HOH	0	-0.046	-0.037	26.270	0.001	0.001	0.000	0.000	0.000	0.000
394	A	2005	HOH	0	0.041	0.028	28.943	0.002	0.002	0.000	0.000	0.000	0.000
395	A	2006	HOH	0	-0.037	-0.029	5.303	-0.212	-0.212	0.000	0.000	0.000	0.000
396	A	2007	HOH	0	-0.042	-0.034	10.716	-0.044	-0.044	0.000	0.000	0.000	0.000
397	A	2008	HOH	0	-0.006	-0.008	20.816	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	2009	HOH	0	-0.010	-0.006	26.919	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	2010	HOH	0	-0.031	-0.036	16.158	-0.023	-0.023	0.000	0.000	0.000	0.000
400	A	2011	HOH	0	-0.008	-0.019	18.806	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	2012	HOH	0	-0.006	-0.012	25.773	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2013	HOH	0	-0.025	-0.022	15.067	0.007	0.007	0.000	0.000	0.000	0.000
403	A	2014	HOH	0	-0.015	-0.008	23.804	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	2015	HOH	0	-0.028	-0.025	12.085	0.006	0.006	0.000	0.000	0.000	0.000
405	A	2016	HOH	0	0.005	-0.002	25.915	0.002	0.002	0.000	0.000	0.000	0.000
406	A	2017	HOH	0	-0.004	-0.003	32.333	0.001	0.001	0.000	0.000	0.000	0.000
407	A	2018	HOH	0	-0.003	-0.005	24.052	0.007	0.007	0.000	0.000	0.000	0.000
408	A	2019	HOH	0	-0.035	-0.037	9.947	0.039	0.039	0.000	0.000	0.000	0.000
409	A	2020	HOH	0	0.004	-0.005	13.611	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	2021	HOH	0	0.009	-0.003	18.218	0.006	0.006	0.000	0.000	0.000	0.000
411	A	2022	HOH	0	-0.011	-0.018	23.994	0.001	0.001	0.000	0.000	0.000	0.000
412	A	2023	HOH	0	0.025	0.019	17.912	0.002	0.002	0.000	0.000	0.000	0.000
413	A	2024	HOH	0	-0.030	-0.033	19.627	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	2025	HOH	0	-0.018	-0.031	9.484	0.146	0.146	0.000	0.000	0.000	0.000
415	A	2026	HOH	0	-0.052	-0.040	16.231	0.010	0.010	0.000	0.000	0.000	0.000
416	A	2027	HOH	0	-0.020	-0.014	24.491	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	2028	HOH	0	-0.050	-0.045	24.556	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	2029	HOH	0	0.003	0.002	22.277	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	2030	HOH	0	0.012	0.009	25.045	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	2031	HOH	0	0.039	0.016	20.996	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	2032	HOH	0	-0.075	-0.067	20.527	0.009	0.009	0.000	0.000	0.000	0.000
422	A	2033	HOH	0	-0.027	-0.027	16.239	0.018	0.018	0.000	0.000	0.000	0.000
423	A	2034	HOH	0	-0.016	-0.015	22.571	0.000	0.000	0.000	0.000	0.000	0.000
424	A	2035	HOH	0	0.047	0.023	28.523	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	2036	HOH	0	-0.023	-0.042	25.540	0.002	0.002	0.000	0.000	0.000	0.000
426	A	2037	HOH	0	-0.014	-0.022	31.158	0.000	0.000	0.000	0.000	0.000	0.000
427	A	2038	HOH	0	0.003	-0.009	29.418	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	2039	HOH	0	-0.012	-0.012	18.255	0.009	0.009	0.000	0.000	0.000	0.000
429	A	2040	HOH	0	-0.026	-0.023	19.594	0.009	0.009	0.000	0.000	0.000	0.000
430	A	2041	HOH	0	0.021	0.019	25.654	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	2042	HOH	0	-0.009	-0.004	22.694	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	2043	HOH	0	-0.017	-0.014	28.024	0.001	0.001	0.000	0.000	0.000	0.000
433	A	2044	HOH	0	-0.008	-0.014	21.609	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	2045	HOH	0	-0.002	-0.009	13.008	0.038	0.038	0.000	0.000	0.000	0.000
435	A	2046	HOH	0	-0.018	-0.021	12.075	0.013	0.013	0.000	0.000	0.000	0.000
436	A	2047	HOH	0	0.003	0.005	23.416	-0.008	-0.008	0.000	0.000	0.000	0.000
437	A	2048	HOH	0	-0.034	-0.027	21.718	0.007	0.007	0.000	0.000	0.000	0.000
438	A	2049	HOH	0	0.012	-0.001	29.787	0.004	0.004	0.000	0.000	0.000	0.000
439	A	2050	HOH	0	0.010	-0.003	19.838	0.009	0.009	0.000	0.000	0.000	0.000
440	A	2051	HOH	0	-0.004	-0.010	6.331	0.101	0.101	0.000	0.000	0.000	0.000
441	A	2052	HOH	0	0.033	0.028	11.489	0.073	0.073	0.000	0.000	0.000	0.000
442	A	2053	HOH	0	-0.041	-0.026	21.739	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	2054	HOH	0	0.057	0.040	31.172	0.003	0.003	0.000	0.000	0.000	0.000
444	A	2055	HOH	0	-0.024	-0.033	10.909	0.089	0.089	0.000	0.000	0.000	0.000
445	B	2001	HOH	0	-0.056	-0.041	48.260	0.000	0.000	0.000	0.000	0.000	0.000
446	B	2002	HOH	0	-0.015	-0.017	38.017	-0.002	-0.002	0.000	0.000	0.000	0.000
447	B	2003	HOH	0	-0.033	-0.035	42.426	-0.001	-0.001	0.000	0.000	0.000	0.000
448	B	2004	HOH	0	0.008	0.001	25.146	-0.005	-0.005	0.000	0.000	0.000	0.000
449	B	2005	HOH	0	-0.009	-0.008	31.245	0.000	0.000	0.000	0.000	0.000	0.000
450	B	2006	HOH	0	-0.016	-0.022	26.864	0.000	0.000	0.000	0.000	0.000	0.000
451	B	2007	HOH	0	-0.038	-0.033	30.035	-0.001	-0.001	0.000	0.000	0.000	0.000
452	B	2008	HOH	0	-0.001	-0.014	43.352	-0.001	-0.001	0.000	0.000	0.000	0.000
453	B	2009	HOH	0	0.001	0.001	35.169	0.000	0.000	0.000	0.000	0.000	0.000
454	B	2010	HOH	0	-0.001	-0.003	46.622	0.000	0.000	0.000	0.000	0.000	0.000
455	B	2011	HOH	0	0.006	0.003	30.084	0.003	0.003	0.000	0.000	0.000	0.000
456	B	2012	HOH	0	0.002	-0.008	40.931	0.001	0.001	0.000	0.000	0.000	0.000
457	B	2013	HOH	0	-0.055	-0.041	54.912	0.000	0.000	0.000	0.000	0.000	0.000
458	B	2014	HOH	0	-0.013	-0.028	50.414	0.001	0.001	0.000	0.000	0.000	0.000
459	B	2015	HOH	0	-0.015	-0.017	43.981	-0.001	-0.001	0.000	0.000	0.000	0.000
460	B	2016	HOH	0	-0.017	-0.022	49.988	0.000	0.000	0.000	0.000	0.000	0.000
461	B	2017	HOH	0	-0.003	-0.022	34.955	0.001	0.001	0.000	0.000	0.000	0.000
462	B	2018	HOH	0	0.037	0.019	39.164	-0.001	-0.001	0.000	0.000	0.000	0.000
463	B	2019	HOH	0	-0.014	-0.028	48.686	-0.001	-0.001	0.000	0.000	0.000	0.000
464	B	2020	HOH	0	-0.039	-0.032	48.854	0.001	0.001	0.000	0.000	0.000	0.000
465	B	2021	HOH	0	-0.017	-0.023	41.470	0.000	0.000	0.000	0.000	0.000	0.000
466	B	2022	HOH	0	-0.017	-0.017	30.697	0.001	0.001	0.000	0.000	0.000	0.000
467	B	2023	HOH	0	-0.051	-0.041	44.625	-0.001	-0.001	0.000	0.000	0.000	0.000
468	B	2024	HOH	0	-0.013	-0.016	48.779	0.001	0.001	0.000	0.000	0.000	0.000
469	B	2025	HOH	0	0.017	0.009	32.889	-0.001	-0.001	0.000	0.000	0.000	0.000
470	B	2026	HOH	0	-0.026	-0.024	47.221	0.000	0.000	0.000	0.000	0.000	0.000
471	B	2027	HOH	0	0.014	0.006	46.322	0.001	0.001	0.000	0.000	0.000	0.000
472	B	2028	HOH	0	0.013	0.001	32.756	-0.002	-0.002	0.000	0.000	0.000	0.000
473	B	2029	HOH	0	-0.016	-0.015	33.505	0.002	0.002	0.000	0.000	0.000	0.000
474	B	2030	HOH	0	-0.040	-0.039	37.724	-0.002	-0.002	0.000	0.000	0.000	0.000
475	B	2031	HOH	0	-0.017	-0.019	28.536	0.001	0.001	0.000	0.000	0.000	0.000
476	B	2032	HOH	0	-0.011	-0.013	40.868	0.001	0.001	0.000	0.000	0.000	0.000
477	B	2033	HOH	0	0.011	-0.008	43.342	0.001	0.001	0.000	0.000	0.000	0.000
478	B	2034	HOH	0	0.002	-0.004	42.900	0.001	0.001	0.000	0.000	0.000	0.000
479	B	2035	HOH	0	-0.011	-0.011	42.735	-0.001	-0.001	0.000	0.000	0.000	0.000
480	B	2036	HOH	0	0.003	-0.021	49.059	0.000	0.000	0.000	0.000	0.000	0.000
481	B	2037	HOH	0	0.014	0.009	43.371	0.000	0.000	0.000	0.000	0.000	0.000
482	B	2038	HOH	0	-0.038	-0.041	46.624	0.001	0.001	0.000	0.000	0.000	0.000
483	B	2039	HOH	0	0.022	0.021	51.366	0.001	0.001	0.000	0.000	0.000	0.000
484	B	2040	HOH	0	-0.011	-0.013	30.049	0.003	0.003	0.000	0.000	0.000	0.000
485	B	2041	HOH	0	0.016	0.007	30.552	0.003	0.003	0.000	0.000	0.000	0.000
486	B	2042	HOH	0	0.059	0.037	39.208	-0.001	-0.001	0.000	0.000	0.000	0.000
487	B	2043	HOH	0	0.008	-0.007	40.128	0.000	0.000	0.000	0.000	0.000	0.000
488	B	2044	HOH	0	-0.015	-0.010	31.118	-0.001	-0.001	0.000	0.000	0.000	0.000
489	B	2045	HOH	0	0.005	-0.003	25.375	0.002	0.002	0.000	0.000	0.000	0.000
490	B	2046	HOH	0	-0.049	-0.037	25.115	-0.001	-0.001	0.000	0.000	0.000	0.000
491	B	2047	HOH	0	0.014	0.015	46.059	0.000	0.000	0.000	0.000	0.000	0.000
492	B	2048	HOH	0	-0.025	-0.017	51.071	0.001	0.001	0.000	0.000	0.000	0.000
493	B	2049	HOH	0	-0.035	-0.028	56.947	0.000	0.000	0.000	0.000	0.000	0.000
494	B	2050	HOH	0	0.023	0.019	47.959	-0.001	-0.001	0.000	0.000	0.000	0.000
495	B	2051	HOH	0	0.039	0.017	55.875	0.000	0.000	0.000	0.000	0.000	0.000
496	B	2052	HOH	0	-0.036	-0.030	30.798	0.002	0.002	0.000	0.000	0.000	0.000
497	B	2053	HOH	0	0.043	0.023	47.532	0.000	0.000	0.000	0.000	0.000	0.000
498	B	2054	HOH	0	-0.068	-0.043	45.631	-0.001	-0.001	0.000	0.000	0.000	0.000
499	B	2055	HOH	0	-0.027	-0.014	30.278	0.001	0.001	0.000	0.000	0.000	0.000
500	B	2056	HOH	0	0.010	-0.005	36.622	0.002	0.002	0.000	0.000	0.000	0.000
501	B	2057	HOH	0	-0.001	-0.009	49.872	0.000	0.000	0.000	0.000	0.000	0.000
502	B	2058	HOH	0	0.027	0.020	43.411	0.000	0.000	0.000	0.000	0.000	0.000
503	B	2059	HOH	0	0.014	0.003	31.048	-0.003	-0.003	0.000	0.000	0.000	0.000
504	B	2060	HOH	0	0.006	0.002	20.525	0.003	0.003	0.000	0.000	0.000	0.000
505	B	2061	HOH	0	-0.007	-0.012	49.022	-0.001	-0.001	0.000	0.000	0.000	0.000
506	B	2062	HOH	0	0.018	0.007	35.639	0.000	0.000	0.000	0.000	0.000	0.000
507	B	2063	HOH	0	-0.030	-0.026	53.694	0.001	0.001	0.000	0.000	0.000	0.000
508	B	2064	HOH	0	0.011	-0.003	38.303	0.000	0.000	0.000	0.000	0.000	0.000
509	B	2065	HOH	0	-0.022	-0.017	40.501	0.000	0.000	0.000	0.000	0.000	0.000
510	B	2066	HOH	0	0.000	-0.007	54.026	-0.001	-0.001	0.000	0.000	0.000	0.000
511	B	2067	HOH	0	-0.020	-0.031	33.271	-0.001	-0.001	0.000	0.000	0.000	0.000
512	B	2068	HOH	0	0.006	-0.007	53.253	0.000	0.000	0.000	0.000	0.000	0.000
513	B	2069	HOH	0	0.007	0.011	33.503	0.001	0.001	0.000	0.000	0.000	0.000
514	B	2070	HOH	0	0.036	0.030	48.397	0.000	0.000	0.000	0.000	0.000	0.000
515	B	2071	HOH	0	-0.036	-0.025	31.313	0.003	0.003	0.000	0.000	0.000	0.000
516	B	2072	HOH	0	-0.028	-0.020	33.710	0.000	0.000	0.000	0.000	0.000	0.000
517	B	2073	HOH	0	0.003	-0.001	34.231	0.002	0.002	0.000	0.000	0.000	0.000
518	B	2074	HOH	0	0.005	0.008	50.790	-0.001	-0.001	0.000	0.000	0.000	0.000
519	B	2075	HOH	0	-0.014	-0.014	51.474	0.001	0.001	0.000	0.000	0.000	0.000
520	B	2076	HOH	0	-0.001	0.003	48.098	0.001	0.001	0.000	0.000	0.000	0.000
521	B	2077	HOH	0	0.026	0.019	49.876	0.001	0.001	0.000	0.000	0.000	0.000
522	B	2078	HOH	0	0.005	0.005	52.310	-0.001	-0.001	0.000	0.000	0.000	0.000
523	B	2079	HOH	0	0.032	0.014	48.487	0.000	0.000	0.000	0.000	0.000	0.000
524	C	2001	HOH	0	-0.004	-0.007	23.346	-0.001	-0.001	0.000	0.000	0.000	0.000
525	C	2002	HOH	0	-0.009	-0.014	16.032	-0.022	-0.022	0.000	0.000	0.000	0.000
526	C	2003	HOH	0	-0.023	-0.022	10.369	0.079	0.079	0.000	0.000	0.000	0.000
527	C	2004	HOH	0	0.015	0.004	14.644	-0.011	-0.011	0.000	0.000	0.000	0.000
528	C	2005	HOH	0	-0.007	-0.014	31.896	-0.002	-0.002	0.000	0.000	0.000	0.000
529	C	2006	HOH	0	-0.022	-0.025	19.173	0.006	0.006	0.000	0.000	0.000	0.000
530	C	2007	HOH	0	-0.019	-0.015	22.131	0.002	0.002	0.000	0.000	0.000	0.000
531	C	2008	HOH	0	0.005	-0.004	25.732	0.004	0.004	0.000	0.000	0.000	0.000
532	C	2009	HOH	0	-0.031	-0.033	23.529	-0.006	-0.006	0.000	0.000	0.000	0.000
533	C	2010	HOH	0	0.004	-0.002	19.288	-0.004	-0.004	0.000	0.000	0.000	0.000
534	C	2011	HOH	0	0.006	0.005	26.415	0.004	0.004	0.000	0.000	0.000	0.000
535	C	2012	HOH	0	-0.033	-0.016	16.939	0.005	0.005	0.000	0.000	0.000	0.000
536	C	2013	HOH	0	0.011	-0.004	16.400	0.004	0.004	0.000	0.000	0.000	0.000
537	C	2014	HOH	0	-0.023	-0.013	33.616	0.002	0.002	0.000	0.000	0.000	0.000
538	C	2015	HOH	0	-0.018	-0.021	14.870	0.036	0.036	0.000	0.000	0.000	0.000
539	C	2016	HOH	0	-0.036	-0.036	11.708	-0.102	-0.102	0.000	0.000	0.000	0.000
540	C	2017	HOH	0	0.028	0.021	14.242	0.035	0.035	0.000	0.000	0.000	0.000
541	C	2018	HOH	0	0.051	0.025	18.797	-0.006	-0.006	0.000	0.000	0.000	0.000
542	C	2019	HOH	0	0.033	0.023	21.197	0.003	0.003	0.000	0.000	0.000	0.000
543	C	2020	HOH	0	-0.020	-0.018	29.799	-0.001	-0.001	0.000	0.000	0.000	0.000
544	C	2021	HOH	0	-0.039	-0.034	16.108	0.023	0.023	0.000	0.000	0.000	0.000
545	C	2022	HOH	0	0.022	0.017	34.032	0.000	0.000	0.000	0.000	0.000	0.000
546	C	2023	HOH	0	0.053	0.030	18.886	0.004	0.004	0.000	0.000	0.000	0.000
547	C	2024	HOH	0	-0.006	-0.014	8.952	-0.067	-0.067	0.000	0.000	0.000	0.000
548	C	2025	HOH	0	0.006	-0.005	12.614	0.041	0.041	0.000	0.000	0.000	0.000
549	C	2026	HOH	0	-0.028	-0.032	13.668	0.009	0.009	0.000	0.000	0.000	0.000
550	C	2027	HOH	0	0.057	0.043	25.304	0.003	0.003	0.000	0.000	0.000	0.000
551	C	2028	HOH	0	-0.032	-0.039	19.217	-0.012	-0.012	0.000	0.000	0.000	0.000
552	C	2029	HOH	0	0.004	-0.002	7.162	-0.121	-0.121	0.000	0.000	0.000	0.000
553	C	2030	HOH	0	-0.006	-0.011	21.836	-0.011	-0.011	0.000	0.000	0.000	0.000
554	C	2031	HOH	0	0.002	-0.008	25.472	-0.002	-0.002	0.000	0.000	0.000	0.000
555	C	2032	HOH	0	-0.023	-0.021	11.519	0.046	0.046	0.000	0.000	0.000	0.000
556	C	2033	HOH	0	-0.033	-0.025	23.040	-0.007	-0.007	0.000	0.000	0.000	0.000
557	C	2034	HOH	0	0.045	0.025	24.029	-0.001	-0.001	0.000	0.000	0.000	0.000
558	C	2035	HOH	0	-0.011	-0.009	33.971	0.003	0.003	0.000	0.000	0.000	0.000
559	C	2036	HOH	0	-0.024	-0.022	32.827	0.001	0.001	0.000	0.000	0.000	0.000
560	C	2037	HOH	0	-0.018	-0.018	23.999	-0.004	-0.004	0.000	0.000	0.000	0.000
561	C	2038	HOH	0	-0.033	-0.029	17.377	0.016	0.016	0.000	0.000	0.000	0.000
562	C	2039	HOH	0	0.004	-0.010	19.120	0.010	0.010	0.000	0.000	0.000	0.000
563	C	2040	HOH	0	-0.018	-0.015	4.251	0.754	0.887	0.000	-0.066	-0.066	0.000
564	C	2041	HOH	0	-0.030	-0.022	24.804	0.000	0.000	0.000	0.000	0.000	0.000
565	C	2042	HOH	0	0.009	0.002	17.531	-0.018	-0.018	0.000	0.000	0.000	0.000
566	C	2043	HOH	0	-0.026	-0.012	5.396	-0.449	-0.449	0.000	0.000	0.000	0.000
567	C	2044	HOH	0	-0.009	0.000	26.110	-0.006	-0.006	0.000	0.000	0.000	0.000
568	C	2045	HOH	0	-0.010	-0.013	11.412	-0.027	-0.027	0.000	0.000	0.000	0.000
569	C	2046	HOH	0	0.003	0.002	24.826	0.002	0.002	0.000	0.000	0.000	0.000
570	C	2047	HOH	0	-0.029	-0.018	25.911	0.005	0.005	0.000	0.000	0.000	0.000
571	C	2048	HOH	0	0.011	0.003	22.666	0.004	0.004	0.000	0.000	0.000	0.000
572	C	2049	HOH	0	0.031	0.015	32.700	-0.003	-0.003	0.000	0.000	0.000	0.000
573	C	2050	HOH	0	0.001	-0.001	8.345	-0.246	-0.246	0.000	0.000	0.000	0.000
574	C	2051	HOH	0	-0.028	-0.027	22.852	0.003	0.003	0.000	0.000	0.000	0.000
575	C	2052	HOH	0	-0.026	-0.020	26.124	-0.003	-0.003	0.000	0.000	0.000	0.000
576	C	2053	HOH	0	0.005	-0.007	27.306	0.002	0.002	0.000	0.000	0.000	0.000
577	D	2001	HOH	0	-0.056	-0.048	50.166	0.001	0.001	0.000	0.000	0.000	0.000
578	D	2002	HOH	0	-0.004	-0.006	36.879	0.002	0.002	0.000	0.000	0.000	0.000
579	D	2003	HOH	0	0.000	-0.005	54.554	0.000	0.000	0.000	0.000	0.000	0.000
580	D	2004	HOH	0	-0.004	-0.013	39.497	0.002	0.002	0.000	0.000	0.000	0.000
581	D	2005	HOH	0	-0.021	-0.019	43.004	0.000	0.000	0.000	0.000	0.000	0.000
582	D	2006	HOH	0	-0.026	-0.027	52.097	0.000	0.000	0.000	0.000	0.000	0.000
583	D	2007	HOH	0	-0.026	-0.041	30.099	0.000	0.000	0.000	0.000	0.000	0.000
584	D	2008	HOH	0	0.009	-0.013	30.314	0.001	0.001	0.000	0.000	0.000	0.000
585	D	2009	HOH	0	-0.034	-0.022	28.579	-0.003	-0.003	0.000	0.000	0.000	0.000
586	D	2010	HOH	0	-0.046	-0.037	53.152	0.000	0.000	0.000	0.000	0.000	0.000
587	D	2011	HOH	0	-0.041	-0.041	48.722	0.000	0.000	0.000	0.000	0.000	0.000
588	D	2012	HOH	0	0.017	0.005	45.905	0.001	0.001	0.000	0.000	0.000	0.000
589	D	2013	HOH	0	0.038	0.024	57.844	0.000	0.000	0.000	0.000	0.000	0.000
590	D	2014	HOH	0	0.021	0.005	58.482	0.000	0.000	0.000	0.000	0.000	0.000
591	D	2015	HOH	0	0.022	0.015	55.365	0.000	0.000	0.000	0.000	0.000	0.000
592	D	2016	HOH	0	0.039	0.023	44.942	0.000	0.000	0.000	0.000	0.000	0.000
593	D	2017	HOH	0	0.029	0.015	22.149	-0.005	-0.005	0.000	0.000	0.000	0.000
594	D	2018	HOH	0	-0.025	-0.017	50.981	0.001	0.001	0.000	0.000	0.000	0.000
595	D	2019	HOH	0	0.037	0.024	53.483	0.000	0.000	0.000	0.000	0.000	0.000
596	D	2020	HOH	0	0.036	0.020	44.729	0.000	0.000	0.000	0.000	0.000	0.000
597	D	2021	HOH	0	-0.009	-0.008	52.261	0.000	0.000	0.000	0.000	0.000	0.000
598	D	2022	HOH	0	-0.004	-0.001	27.649	0.004	0.004	0.000	0.000	0.000	0.000
599	D	2023	HOH	0	-0.024	-0.033	47.517	0.000	0.000	0.000	0.000	0.000	0.000
600	D	2024	HOH	0	0.010	-0.005	59.182	0.000	0.000	0.000	0.000	0.000	0.000
601	D	2025	HOH	0	-0.017	-0.021	24.195	-0.002	-0.002	0.000	0.000	0.000	0.000
602	D	2026	HOH	0	0.000	-0.009	33.933	0.002	0.002	0.000	0.000	0.000	0.000
603	D	2027	HOH	0	-0.006	-0.016	44.332	-0.001	-0.001	0.000	0.000	0.000	0.000
604	D	2028	HOH	0	0.002	0.001	37.178	-0.002	-0.002	0.000	0.000	0.000	0.000
605	D	2029	HOH	0	0.036	0.031	59.136	0.000	0.000	0.000	0.000	0.000	0.000
606	D	2030	HOH	0	-0.011	-0.008	41.113	0.001	0.001	0.000	0.000	0.000	0.000
607	D	2031	HOH	0	0.020	0.016	41.776	0.000	0.000	0.000	0.000	0.000	0.000
608	D	2032	HOH	0	-0.033	-0.033	44.707	0.001	0.001	0.000	0.000	0.000	0.000
609	D	2033	HOH	0	-0.012	-0.016	36.580	0.001	0.001	0.000	0.000	0.000	0.000
610	D	2034	HOH	0	0.041	0.023	54.515	0.000	0.000	0.000	0.000	0.000	0.000
611	D	2035	HOH	0	-0.021	-0.022	37.896	0.002	0.002	0.000	0.000	0.000	0.000
612	D	2036	HOH	0	-0.001	-0.002	49.642	-0.001	-0.001	0.000	0.000	0.000	0.000
613	D	2037	HOH	0	-0.009	-0.014	57.674	0.000	0.000	0.000	0.000	0.000	0.000
614	D	2038	HOH	0	-0.020	-0.020	48.153	0.000	0.000	0.000	0.000	0.000	0.000
615	D	2039	HOH	0	0.001	-0.008	38.904	-0.002	-0.002	0.000	0.000	0.000	0.000
616	D	2040	HOH	0	0.000	-0.004	40.531	0.001	0.001	0.000	0.000	0.000	0.000
617	D	2041	HOH	0	-0.036	-0.025	28.830	-0.004	-0.004	0.000	0.000	0.000	0.000
618	D	2042	HOH	0	-0.009	-0.015	29.146	-0.001	-0.001	0.000	0.000	0.000	0.000
619	D	2043	HOH	0	0.020	0.000	51.764	-0.001	-0.001	0.000	0.000	0.000	0.000
620	D	2044	HOH	0	-0.005	-0.017	44.705	-0.001	-0.001	0.000	0.000	0.000	0.000
621	D	2045	HOH	0	-0.016	-0.017	33.764	0.001	0.001	0.000	0.000	0.000	0.000
622	D	2046	HOH	0	-0.055	-0.036	46.566	0.000	0.000	0.000	0.000	0.000	0.000
623	D	2047	HOH	0	-0.009	-0.005	49.020	-0.001	-0.001	0.000	0.000	0.000	0.000
624	D	2048	HOH	0	0.023	0.009	38.773	0.002	0.002	0.000	0.000	0.000	0.000
625	D	2049	HOH	0	0.032	0.025	42.636	-0.001	-0.001	0.000	0.000	0.000	0.000
626	D	2050	HOH	0	0.013	-0.002	49.449	0.000	0.000	0.000	0.000	0.000	0.000
627	D	2051	HOH	0	-0.002	-0.002	54.687	0.000	0.000	0.000	0.000	0.000	0.000
628	D	2052	HOH	0	-0.034	-0.033	42.900	-0.001	-0.001	0.000	0.000	0.000	0.000
629	D	2053	HOH	0	-0.015	0.002	27.420	0.000	0.000	0.000	0.000	0.000	0.000
630	D	2054	HOH	0	0.001	0.000	59.593	0.000	0.000	0.000	0.000	0.000	0.000
631	D	2055	HOH	0	0.020	0.011	35.631	0.001	0.001	0.000	0.000	0.000	0.000
632	D	2056	HOH	0	0.002	0.001	52.359	0.000	0.000	0.000	0.000	0.000	0.000
633	D	2057	HOH	0	-0.026	-0.022	49.636	0.000	0.000	0.000	0.000	0.000	0.000
634	D	2058	HOH	0	-0.003	-0.008	60.075	0.000	0.000	0.000	0.000	0.000	0.000
635	D	2059	HOH	0	0.029	0.026	60.849	0.000	0.000	0.000	0.000	0.000	0.000
636	D	2060	HOH	0	0.016	0.014	60.369	0.001	0.001	0.000	0.000	0.000	0.000
637	D	2061	HOH	0	0.001	0.002	48.403	0.000	0.000	0.000	0.000	0.000	0.000
638	D	2062	HOH	0	-0.003	-0.003	49.895	0.000	0.000	0.000	0.000	0.000	0.000
639	D	2063	HOH	0	-0.043	-0.024	50.944	0.000	0.000	0.000	0.000	0.000	0.000
640	D	2064	HOH	0	-0.025	-0.016	35.559	0.000	0.000	0.000	0.000	0.000	0.000
641	D	2065	HOH	0	0.030	0.026	62.295	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1842:ALA )