FMO DATABASE

FMODB ID: XN2GQ

Calculation Name: 4IC4-A-Xray34

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IC4

Chain ID: A

ChEMBL ID:

UniProt ID: P38713

Base Structure: X-ray

Registration Date: 2018-09-07

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	624
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-8166158.996873
FMO2-HF: Nuclear repulsion	7998544.209579
FMO2-HF: Total energy	-167614.787294
FMO2-MP2: Total energy	-168106.487443

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:624:ACE)

Summations of interaction energy for fragment #1(A:624: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.
0.602	1.74	-0.006	-0.528	-0.605	0

Interaction energy analysis for fragmet #1(A:624:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.012

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	626	SER	0	-0.004	-0.008	3.856	0.880	1.642	-0.010	-0.376	-0.377	0.001
4	A	627	VAL	0	0.006	0.005	7.254	-0.021	-0.021	0.000	0.000	0.000	0.000
5	A	628	THR	0	0.010	0.001	10.806	0.083	0.083	0.000	0.000	0.000	0.000
6	A	629	ARG	1	0.765	0.882	11.000	0.245	0.245	0.000	0.000	0.000	0.000
7	A	630	ARG	1	0.797	0.876	16.402	0.111	0.111	0.000	0.000	0.000	0.000
8	A	631	ASN	0	-0.030	-0.006	17.329	0.023	0.023	0.000	0.000	0.000	0.000
9	A	632	ASP	-1	-0.808	-0.936	20.901	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	633	ILE	0	-0.034	0.004	24.145	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	634	PRO	0	0.040	0.033	26.868	0.003	0.003	0.000	0.000	0.000	0.000
12	A	635	GLU	-1	-0.899	-0.942	30.316	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	636	ALA	0	-0.010	0.002	33.225	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	637	ALA	0	0.053	0.041	35.031	0.001	0.001	0.000	0.000	0.000	0.000
15	A	638	ALA	0	-0.001	0.005	37.570	0.002	0.002	0.000	0.000	0.000	0.000
16	A	639	SER	0	-0.016	-0.005	39.390	0.000	0.000	0.000	0.000	0.000	0.000
17	A	640	PRO	0	0.005	-0.016	39.215	0.000	0.000	0.000	0.000	0.000	0.000
18	A	641	PRO	0	0.013	0.047	40.766	0.002	0.002	0.000	0.000	0.000	0.000
19	A	642	SER	0	0.025	-0.022	43.085	0.001	0.001	0.000	0.000	0.000	0.000
20	A	643	LEU	0	0.054	0.017	41.374	0.000	0.000	0.000	0.000	0.000	0.000
21	A	644	LEU	0	0.019	0.005	44.459	0.001	0.001	0.000	0.000	0.000	0.000
22	A	645	SER	0	-0.018	-0.001	47.892	0.001	0.001	0.000	0.000	0.000	0.000
23	A	646	PHE	0	0.053	0.009	45.060	0.000	0.000	0.000	0.000	0.000	0.000
24	A	647	LEU	0	-0.004	0.017	44.918	0.000	0.000	0.000	0.000	0.000	0.000
25	A	648	ARG	1	0.897	0.938	48.616	0.004	0.004	0.000	0.000	0.000	0.000
26	A	649	LYS	1	0.911	0.962	50.977	0.009	0.009	0.000	0.000	0.000	0.000
27	A	650	ASN	0	-0.049	-0.026	48.440	0.000	0.000	0.000	0.000	0.000	0.000
28	A	651	VAL	0	0.018	0.010	49.805	0.001	0.001	0.000	0.000	0.000	0.000
29	A	652	GLY	0	0.046	0.026	50.168	0.000	0.000	0.000	0.000	0.000	0.000
30	A	653	LYS	1	0.839	0.930	45.708	0.004	0.004	0.000	0.000	0.000	0.000
31	A	654	ASP	-1	-0.776	-0.904	43.409	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	655	LEU	0	0.037	0.004	37.701	0.000	0.000	0.000	0.000	0.000	0.000
33	A	656	SER	0	0.012	0.058	38.457	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	657	SER	0	-0.052	-0.021	39.684	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	658	ILE	0	-0.069	-0.031	42.566	0.000	0.000	0.000	0.000	0.000	0.000
36	A	659	ALA	0	0.005	0.003	42.448	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	660	MET	0	-0.040	-0.027	40.571	0.001	0.001	0.000	0.000	0.000	0.000
38	A	661	PRO	0	0.054	0.048	41.357	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	662	VAL	0	0.056	0.005	36.430	0.001	0.001	0.000	0.000	0.000	0.000
40	A	663	THR	0	0.037	0.017	37.412	0.000	0.000	0.000	0.000	0.000	0.000
41	A	664	SER	0	-0.100	-0.044	39.069	0.001	0.001	0.000	0.000	0.000	0.000
42	A	665	ASN	0	-0.035	-0.009	34.085	0.002	0.002	0.000	0.000	0.000	0.000
43	A	666	GLU	-1	-0.696	-0.787	30.257	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	667	PRO	0	-0.012	-0.005	28.707	0.002	0.002	0.000	0.000	0.000	0.000
45	A	668	ILE	0	0.033	0.029	25.316	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	669	SER	0	0.038	0.010	26.445	0.006	0.006	0.000	0.000	0.000	0.000
47	A	670	ILE	0	-0.015	-0.023	27.499	0.001	0.001	0.000	0.000	0.000	0.000
48	A	671	LEU	0	-0.001	0.010	24.666	0.004	0.004	0.000	0.000	0.000	0.000
49	A	672	GLN	0	-0.004	0.013	22.277	0.009	0.009	0.000	0.000	0.000	0.000
50	A	673	LEU	0	0.032	0.017	23.632	0.002	0.002	0.000	0.000	0.000	0.000
51	A	674	ILE	0	0.009	0.007	25.079	0.004	0.004	0.000	0.000	0.000	0.000
52	A	675	SER	0	0.022	0.006	20.136	0.009	0.009	0.000	0.000	0.000	0.000
53	A	676	GLU	-1	-0.759	-0.844	20.630	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	677	THR	0	-0.026	-0.009	22.574	0.004	0.004	0.000	0.000	0.000	0.000
55	A	678	PHE	0	-0.010	-0.021	17.782	0.010	0.010	0.000	0.000	0.000	0.000
56	A	679	GLU	-1	-0.709	-0.809	17.867	0.007	0.007	0.000	0.000	0.000	0.000
57	A	680	TYR	0	-0.009	-0.046	18.155	0.000	0.000	0.000	0.000	0.000	0.000
58	A	681	ALA	0	0.047	0.021	15.471	0.011	0.011	0.000	0.000	0.000	0.000
59	A	682	PRO	0	0.001	0.003	14.222	0.017	0.017	0.000	0.000	0.000	0.000
60	A	683	LEU	0	0.008	0.012	16.249	0.014	0.014	0.000	0.000	0.000	0.000
61	A	684	LEU	0	-0.005	0.004	18.022	0.001	0.001	0.000	0.000	0.000	0.000
62	A	685	THR	0	-0.019	-0.013	13.437	0.003	0.003	0.000	0.000	0.000	0.000
63	A	686	LYS	1	0.874	0.948	16.637	-0.131	-0.131	0.000	0.000	0.000	0.000
64	A	687	ALA	0	-0.007	0.006	18.824	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	688	THR	0	-0.067	-0.015	18.088	0.004	0.004	0.000	0.000	0.000	0.000
66	A	689	GLN	0	0.045	0.033	14.709	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	690	ARG	1	0.881	0.967	20.403	-0.112	-0.112	0.000	0.000	0.000	0.000
68	A	691	PRO	0	0.021	0.019	23.842	0.002	0.002	0.000	0.000	0.000	0.000
69	A	692	ASP	-1	-0.783	-0.892	27.380	0.084	0.084	0.000	0.000	0.000	0.000
70	A	693	PRO	0	0.001	0.012	24.900	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	694	ILE	0	0.031	0.002	26.034	0.000	0.000	0.000	0.000	0.000	0.000
72	A	695	THR	0	-0.037	0.002	27.710	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	696	PHE	0	0.053	0.003	23.050	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	697	VAL	0	-0.021	-0.001	24.051	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	698	SER	0	-0.005	-0.014	25.466	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	699	ALA	0	0.006	0.009	25.332	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	700	PHE	0	-0.002	-0.003	20.242	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	701	ALA	0	0.004	0.023	24.401	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	702	ILE	0	0.012	0.009	27.330	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	703	SER	0	-0.011	-0.011	24.273	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	704	PHE	0	0.018	0.031	25.691	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	705	LEU	0	0.000	0.005	26.546	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	706	SER	0	0.026	0.004	26.526	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	707	ILE	0	-0.057	0.009	25.677	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	708	TYR	0	-0.004	-0.003	28.318	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	709	ARG	1	0.890	0.934	25.618	0.005	0.005	0.000	0.000	0.000	0.000
87	A	710	ASP	-1	-0.811	-0.871	32.049	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	711	LYS	1	0.911	0.920	33.768	0.003	0.003	0.000	0.000	0.000	0.000
89	A	712	THR	0	-0.033	-0.001	34.411	0.000	0.000	0.000	0.000	0.000	0.000
90	A	713	ARG	1	0.759	0.866	26.917	0.017	0.017	0.000	0.000	0.000	0.000
91	A	714	THR	0	-0.073	-0.051	33.427	0.001	0.001	0.000	0.000	0.000	0.000
92	A	715	LEU	0	-0.071	-0.027	36.304	0.001	0.001	0.000	0.000	0.000	0.000
93	A	716	ARG	1	0.806	0.926	34.970	0.026	0.026	0.000	0.000	0.000	0.000
94	A	717	LYS	1	0.859	0.940	34.284	0.015	0.015	0.000	0.000	0.000	0.000
95	A	718	PRO	0	0.040	0.029	29.855	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	719	PHE	0	0.020	0.010	31.190	0.003	0.003	0.000	0.000	0.000	0.000
97	A	720	ASN	0	-0.039	-0.031	31.681	0.003	0.003	0.000	0.000	0.000	0.000
98	A	721	PRO	0	0.037	0.022	29.424	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	722	LEU	0	0.010	0.003	31.365	0.003	0.003	0.000	0.000	0.000	0.000
100	A	723	LEU	0	-0.078	-0.041	31.600	0.001	0.001	0.000	0.000	0.000	0.000
101	A	724	ALA	0	0.020	0.016	30.111	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	725	GLU	-1	-0.729	-0.810	27.196	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	726	THR	0	-0.004	-0.027	23.060	0.006	0.006	0.000	0.000	0.000	0.000
104	A	727	PHE	0	0.011	0.002	19.490	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	728	GLU	-1	-0.729	-0.784	15.533	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	729	LEU	0	0.002	-0.003	15.034	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	730	ILE	0	0.038	0.020	9.326	0.044	0.044	0.000	0.000	0.000	0.000
108	A	731	ARG	1	0.778	0.845	10.550	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	732	GLU	-1	-0.813	-0.919	3.905	0.076	0.452	0.004	-0.152	-0.228	-0.001
110	A	733	ASP	-1	-0.846	-0.884	6.580	0.170	0.170	0.000	0.000	0.000	0.000
111	A	734	MET	0	-0.043	-0.015	8.408	0.077	0.077	0.000	0.000	0.000	0.000
112	A	735	GLY	0	0.018	0.027	7.812	0.028	0.028	0.000	0.000	0.000	0.000
113	A	736	PHE	0	0.013	0.005	8.837	0.006	0.006	0.000	0.000	0.000	0.000
114	A	737	ARG	1	0.862	0.947	11.098	-0.183	-0.183	0.000	0.000	0.000	0.000
115	A	738	LEU	0	-0.027	0.002	13.024	0.020	0.020	0.000	0.000	0.000	0.000
116	A	739	ILE	0	-0.014	0.001	16.734	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	740	SER	0	-0.025	-0.019	19.433	0.008	0.008	0.000	0.000	0.000	0.000
118	A	741	GLU	-1	-0.715	-0.856	23.036	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	742	LYS	1	0.823	0.949	26.317	0.010	0.010	0.000	0.000	0.000	0.000
120	A	743	VAL	0	0.038	0.011	29.208	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	744	SER	0	0.016	0.010	31.745	0.000	0.000	0.000	0.000	0.000	0.000
122	A	745	HIS	0	0.060	0.022	34.920	0.000	0.000	0.000	0.000	0.000	0.000
123	A	746	ARG	1	0.820	0.927	37.210	0.000	0.000	0.000	0.000	0.000	0.000
124	A	747	PRO	0	0.021	0.003	38.610	0.000	0.000	0.000	0.000	0.000	0.000
125	A	748	PRO	0	0.001	0.007	34.803	0.000	0.000	0.000	0.000	0.000	0.000
126	A	749	VAL	0	0.004	0.013	31.993	0.002	0.002	0.000	0.000	0.000	0.000
127	A	750	PHE	0	-0.022	-0.019	28.176	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	751	ALA	0	0.022	0.029	27.017	0.004	0.004	0.000	0.000	0.000	0.000
129	A	752	PHE	0	-0.005	-0.013	22.321	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	753	PHE	0	0.006	-0.002	19.078	0.004	0.004	0.000	0.000	0.000	0.000
131	A	754	ALA	0	-0.001	0.010	17.247	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	755	GLU	-1	-0.789	-0.897	14.551	0.151	0.151	0.000	0.000	0.000	0.000
133	A	756	HIS	0	0.067	0.054	11.511	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	757	LEU	0	-0.008	-0.006	10.610	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	758	ASP	-1	-0.788	-0.905	12.751	0.374	0.374	0.000	0.000	0.000	0.000
136	A	759	TRP	0	-0.027	-0.015	15.048	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	760	GLU	-1	-0.882	-0.945	16.598	0.153	0.153	0.000	0.000	0.000	0.000
138	A	761	CYS	0	-0.038	-0.020	18.958	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	762	SER	0	-0.002	0.017	21.490	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	763	TYR	0	-0.038	-0.047	24.249	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	764	THR	0	0.021	0.011	26.777	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	765	VAL	0	0.016	0.007	28.940	0.000	0.000	0.000	0.000	0.000	0.000
143	A	766	THR	0	-0.010	0.003	31.481	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	767	PRO	0	0.007	0.028	32.585	0.001	0.001	0.000	0.000	0.000	0.000
145	A	768	SER	0	0.018	0.022	35.218	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	769	GLN	0	0.067	0.012	38.782	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	770	LYS	1	0.980	0.990	41.327	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	771	PHE	0	-0.017	0.008	44.963	0.000	0.000	0.000	0.000	0.000	0.000
149	A	772	TRP	0	0.048	0.025	45.971	0.000	0.000	0.000	0.000	0.000	0.000
150	A	773	GLY	0	-0.004	0.004	49.147	0.000	0.000	0.000	0.000	0.000	0.000
151	A	774	LYS	1	0.855	0.910	49.748	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	775	SER	0	0.024	0.001	45.047	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	776	ILE	0	-0.013	0.003	41.942	0.000	0.000	0.000	0.000	0.000	0.000
154	A	777	GLU	-1	-0.774	-0.863	41.223	0.012	0.012	0.000	0.000	0.000	0.000
155	A	778	LEU	0	-0.056	-0.038	36.390	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	779	ASN	0	0.018	0.011	36.394	0.004	0.004	0.000	0.000	0.000	0.000
157	A	780	ASN	0	0.085	0.056	30.427	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	781	GLU	-1	-0.954	-0.967	33.974	0.018	0.018	0.000	0.000	0.000	0.000
159	A	782	GLY	0	0.104	0.037	32.491	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	783	ILE	0	-0.034	-0.002	30.586	0.000	0.000	0.000	0.000	0.000	0.000
161	A	784	LEU	0	-0.010	0.002	25.549	0.001	0.001	0.000	0.000	0.000	0.000
162	A	785	ARG	1	0.832	0.922	26.642	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	786	LEU	0	0.019	0.012	20.988	0.005	0.005	0.000	0.000	0.000	0.000
164	A	787	LYS	1	0.968	0.980	22.413	-0.135	-0.135	0.000	0.000	0.000	0.000
165	A	788	PHE	0	0.004	0.005	20.754	0.016	0.016	0.000	0.000	0.000	0.000
166	A	789	LYS	1	0.755	0.860	15.119	-0.270	-0.270	0.000	0.000	0.000	0.000
167	A	790	THR	0	0.023	0.007	18.243	0.001	0.001	0.000	0.000	0.000	0.000
168	A	791	THR	0	-0.009	-0.037	20.434	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	792	GLY	0	0.002	-0.001	23.430	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	793	GLU	-1	-0.755	-0.805	25.167	0.090	0.090	0.000	0.000	0.000	0.000
171	A	794	LEU	0	-0.024	-0.015	25.366	0.008	0.008	0.000	0.000	0.000	0.000
172	A	795	PHE	0	0.040	0.008	25.135	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	796	GLU	-1	-0.903	-0.948	27.732	0.058	0.058	0.000	0.000	0.000	0.000
174	A	797	TRP	0	0.006	-0.012	24.605	0.000	0.000	0.000	0.000	0.000	0.000
175	A	798	THR	0	0.011	0.026	30.899	0.000	0.000	0.000	0.000	0.000	0.000
176	A	799	GLN	0	0.025	0.026	27.495	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	800	PRO	0	0.040	0.043	31.896	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	801	THR	0	0.000	-0.009	35.025	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	802	THR	0	-0.015	-0.005	34.492	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	803	ILE	0	-0.014	0.003	37.817	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	804	LEU	0	-0.028	0.000	38.970	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	805	LYS	1	0.841	0.913	41.113	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	806	ASN	0	-0.041	-0.025	43.637	0.000	0.000	0.000	0.000	0.000	0.000
184	A	807	LEU	0	0.013	0.014	43.392	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	808	ILE	0	-0.014	-0.006	46.579	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	809	ALA	0	0.039	0.017	49.669	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	810	GLY	0	0.028	0.023	47.957	0.001	0.001	0.000	0.000	0.000	0.000
188	A	811	GLU	-1	-0.941	-0.967	40.755	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	812	ARG	1	0.952	0.976	40.024	0.011	0.011	0.000	0.000	0.000	0.000
190	A	813	TYR	0	0.015	0.023	39.009	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	814	MET	0	0.016	0.016	34.839	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	815	GLU	-1	-0.714	-0.845	37.422	0.007	0.007	0.000	0.000	0.000	0.000
193	A	816	PRO	0	0.035	0.043	35.435	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	817	VAL	0	-0.041	-0.017	37.526	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	818	ASN	0	-0.006	0.013	39.650	0.001	0.001	0.000	0.000	0.000	0.000
196	A	819	GLU	-1	-0.838	-0.932	38.783	0.025	0.025	0.000	0.000	0.000	0.000
197	A	820	PHE	0	0.001	-0.002	31.295	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	821	GLU	-1	-0.786	-0.899	35.417	0.038	0.038	0.000	0.000	0.000	0.000
199	A	822	VAL	0	-0.013	0.011	29.241	0.000	0.000	0.000	0.000	0.000	0.000
200	A	823	HIS	0	0.007	-0.001	32.199	0.002	0.002	0.000	0.000	0.000	0.000
201	A	824	SER	0	0.010	-0.017	29.972	0.003	0.003	0.000	0.000	0.000	0.000
202	A	825	SER	0	0.008	0.013	30.302	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	826	LYS	1	0.851	0.932	29.562	-0.096	-0.096	0.000	0.000	0.000	0.000
204	A	827	GLY	0	0.032	0.022	33.354	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	828	ASP	-1	-0.798	-0.863	32.591	0.067	0.067	0.000	0.000	0.000	0.000
206	A	829	LYS	1	0.944	0.988	34.366	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	830	SER	0	-0.037	-0.023	32.289	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	831	HIS	0	-0.068	-0.036	34.719	0.000	0.000	0.000	0.000	0.000	0.000
209	A	832	ILE	0	0.019	0.020	32.644	0.000	0.000	0.000	0.000	0.000	0.000
210	A	833	LEU	0	0.051	0.024	36.348	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	834	PHE	0	0.009	0.000	33.972	0.000	0.000	0.000	0.000	0.000	0.000
212	A	835	ASP	-1	-0.740	-0.847	39.391	0.017	0.017	0.000	0.000	0.000	0.000
213	A	836	LYS	1	0.990	1.028	42.166	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	837	ALA	0	-0.031	-0.020	44.101	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	838	GLY	0	-0.005	-0.015	45.630	0.000	0.000	0.000	0.000	0.000	0.000
216	A	839	MET	0	-0.046	-0.019	48.185	0.000	0.000	0.000	0.000	0.000	0.000
217	A	840	PHE	0	0.049	0.030	49.654	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	841	SER	0	0.049	0.048	45.814	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	842	GLY	0	-0.027	-0.008	45.047	0.000	0.000	0.000	0.000	0.000	0.000
220	A	843	ARG	1	0.712	0.858	35.972	0.000	0.000	0.000	0.000	0.000	0.000
221	A	844	SER	0	-0.004	-0.025	40.788	0.001	0.001	0.000	0.000	0.000	0.000
222	A	845	GLU	-1	-0.804	-0.918	36.550	0.004	0.004	0.000	0.000	0.000	0.000
223	A	846	GLY	0	-0.003	0.018	36.145	0.002	0.002	0.000	0.000	0.000	0.000
224	A	847	PHE	0	-0.014	-0.007	31.411	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	848	LYS	1	0.882	0.947	36.859	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	849	VAL	0	0.025	0.005	32.734	0.000	0.000	0.000	0.000	0.000	0.000
227	A	850	SER	0	0.017	0.023	35.940	0.000	0.000	0.000	0.000	0.000	0.000
228	A	851	ILE	0	-0.007	-0.005	32.183	0.001	0.001	0.000	0.000	0.000	0.000
229	A	852	ILE	0	-0.020	-0.027	35.873	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	853	PRO	0	0.045	0.043	35.711	0.001	0.001	0.000	0.000	0.000	0.000
231	A	854	PRO	0	-0.009	0.015	36.009	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	855	PRO	0	0.036	0.031	39.047	0.001	0.001	0.000	0.000	0.000	0.000
233	A	856	SER	0	0.014	0.002	40.994	0.001	0.001	0.000	0.000	0.000	0.000
234	A	857	SER	0	-0.077	-0.037	36.222	0.003	0.003	0.000	0.000	0.000	0.000
235	A	858	ASN	0	0.021	-0.010	33.115	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	859	ARG	1	0.878	0.930	31.298	-0.075	-0.075	0.000	0.000	0.000	0.000
237	A	860	LYN	0	0.082	0.029	35.277	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	861	LYS	1	0.899	0.953	36.144	-0.036	-0.036	0.000	0.000	0.000	0.000
239	A	862	GLU	-1	-0.868	-0.911	32.691	0.064	0.064	0.000	0.000	0.000	0.000
240	A	863	THR	0	0.014	0.000	36.385	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	864	LEU	0	-0.030	-0.003	30.493	0.002	0.002	0.000	0.000	0.000	0.000
242	A	865	ALA	0	0.020	0.008	34.107	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	866	GLY	0	0.047	0.034	33.206	0.002	0.002	0.000	0.000	0.000	0.000
244	A	867	LYS	1	0.973	0.988	33.134	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	868	TRP	0	-0.005	0.005	31.236	0.000	0.000	0.000	0.000	0.000	0.000
246	A	869	THR	0	-0.074	-0.066	30.611	0.000	0.000	0.000	0.000	0.000	0.000
247	A	870	GLN	0	-0.022	-0.021	29.322	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	871	SER	0	0.050	0.049	28.572	0.002	0.002	0.000	0.000	0.000	0.000
249	A	872	LEU	0	-0.019	0.004	28.578	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	873	ALA	0	0.050	0.031	29.056	0.004	0.004	0.000	0.000	0.000	0.000
251	A	874	ASN	0	0.020	0.003	31.140	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	875	GLU	-1	-0.806	-0.919	32.733	0.028	0.028	0.000	0.000	0.000	0.000
253	A	876	THR	0	-0.047	-0.012	36.028	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	877	THR	0	-0.027	-0.036	31.803	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	878	HIS	0	-0.058	-0.020	34.058	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	879	GLU	-1	-0.871	-0.913	27.134	0.072	0.072	0.000	0.000	0.000	0.000
257	A	880	THR	0	0.009	0.008	26.329	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	881	ILE	0	-0.028	0.002	25.500	0.006	0.006	0.000	0.000	0.000	0.000
259	A	882	TRP	0	-0.029	-0.028	22.918	0.009	0.009	0.000	0.000	0.000	0.000
260	A	883	GLU	-1	-0.836	-0.919	24.035	0.026	0.026	0.000	0.000	0.000	0.000
261	A	884	VAL	0	-0.049	-0.008	23.797	0.002	0.002	0.000	0.000	0.000	0.000
262	A	885	GLY	0	0.053	0.041	22.092	0.000	0.000	0.000	0.000	0.000	0.000
263	A	886	ASP	-1	-0.906	-0.947	22.202	-0.035	-0.035	0.000	0.000	0.000	0.000
264	A	887	LEU	0	-0.062	-0.038	23.918	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	888	VAL	0	-0.047	-0.010	24.660	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	889	SER	0	0.018	-0.019	26.521	0.008	0.008	0.000	0.000	0.000	0.000
267	A	890	ASN	0	-0.008	-0.002	29.009	0.004	0.004	0.000	0.000	0.000	0.000
268	A	891	PRO	0	0.097	0.047	30.251	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	892	LYS	1	0.976	1.003	31.799	0.020	0.020	0.000	0.000	0.000	0.000
270	A	893	LYS	1	0.918	0.964	34.480	0.035	0.035	0.000	0.000	0.000	0.000
271	A	894	LYS	1	0.825	0.937	29.001	0.051	0.051	0.000	0.000	0.000	0.000
272	A	895	TYR	0	0.036	0.013	30.402	0.000	0.000	0.000	0.000	0.000	0.000
273	A	896	GLY	0	-0.007	0.006	31.422	0.003	0.003	0.000	0.000	0.000	0.000
274	A	897	PHE	0	0.001	0.001	26.167	0.004	0.004	0.000	0.000	0.000	0.000
275	A	898	THR	0	0.020	0.018	23.346	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	899	LYS	1	0.951	0.962	20.462	0.063	0.063	0.000	0.000	0.000	0.000
277	A	900	PHE	0	0.025	0.011	16.082	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	901	THR	0	0.007	-0.019	20.143	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	902	ALA	0	-0.009	0.002	22.821	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	903	ASN	0	0.008	0.017	17.480	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	904	LEU	0	-0.017	0.013	18.741	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	905	ASN	0	0.030	0.001	20.255	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	906	GLU	-1	-0.745	-0.822	18.029	-0.191	-0.191	0.000	0.000	0.000	0.000
284	A	907	ILE	0	-0.016	-0.004	18.418	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	908	THR	0	-0.030	-0.020	13.895	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	909	GLU	-1	-0.850	-0.933	11.361	-0.651	-0.651	0.000	0.000	0.000	0.000
287	A	910	ILE	0	-0.030	0.008	9.443	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	911	GLU	-1	-0.695	-0.823	12.289	-0.168	-0.168	0.000	0.000	0.000	0.000
289	A	912	LYS	1	0.916	0.963	15.817	0.234	0.234	0.000	0.000	0.000	0.000
290	A	913	GLY	0	0.017	0.009	17.277	-0.018	-0.018	0.000	0.000	0.000	0.000
291	A	914	ASN	0	-0.040	-0.017	14.314	0.035	0.035	0.000	0.000	0.000	0.000
292	A	915	LEU	0	0.023	0.018	17.965	0.017	0.017	0.000	0.000	0.000	0.000
293	A	916	PRO	0	0.046	0.063	20.188	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	917	PRO	0	0.038	-0.008	23.320	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	918	THR	0	0.007	0.005	25.215	0.000	0.000	0.000	0.000	0.000	0.000
296	A	919	ASP	-1	-0.739	-0.847	20.918	-0.058	-0.058	0.000	0.000	0.000	0.000
297	A	920	SER	0	0.035	-0.017	23.896	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	921	ARG	1	0.752	0.888	17.272	0.091	0.091	0.000	0.000	0.000	0.000
299	A	922	LEU	0	-0.040	-0.004	23.413	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	923	ARG	1	0.699	0.829	26.141	0.033	0.033	0.000	0.000	0.000	0.000
301	A	924	PRO	0	0.046	0.023	29.255	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	925	ASP	-1	-0.742	-0.855	31.758	-0.035	-0.035	0.000	0.000	0.000	0.000
303	A	926	ILE	0	-0.060	-0.031	27.876	0.000	0.000	0.000	0.000	0.000	0.000
304	A	927	ARG	1	0.832	0.912	23.421	0.085	0.085	0.000	0.000	0.000	0.000
305	A	928	ALA	0	0.042	0.023	29.551	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	929	TYR	0	-0.051	-0.041	32.681	0.001	0.001	0.000	0.000	0.000	0.000
307	A	930	GLU	-1	-0.758	-0.858	26.033	-0.080	-0.080	0.000	0.000	0.000	0.000
308	A	931	GLU	-1	-0.815	-0.903	28.623	-0.080	-0.080	0.000	0.000	0.000	0.000
309	A	932	GLY	0	0.042	0.027	31.742	0.000	0.000	0.000	0.000	0.000	0.000
310	A	933	ASN	0	-0.005	0.004	34.586	0.000	0.000	0.000	0.000	0.000	0.000
311	A	934	VAL	0	0.041	-0.001	37.036	0.001	0.001	0.000	0.000	0.000	0.000
312	A	935	ASP	-1	-0.826	-0.883	38.924	-0.029	-0.029	0.000	0.000	0.000	0.000
313	A	936	LYS	1	0.959	0.953	37.587	0.041	0.041	0.000	0.000	0.000	0.000
314	A	937	ALA	0	0.018	0.025	35.866	0.001	0.001	0.000	0.000	0.000	0.000
315	A	938	GLU	-1	-0.797	-0.894	37.071	-0.021	-0.021	0.000	0.000	0.000	0.000
316	A	939	GLU	-1	-0.918	-0.956	40.229	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	940	TRP	0	0.036	0.004	35.824	0.002	0.002	0.000	0.000	0.000	0.000
318	A	941	LYS	1	0.850	0.940	36.891	0.021	0.021	0.000	0.000	0.000	0.000
319	A	942	LEU	0	-0.037	-0.008	37.840	0.002	0.002	0.000	0.000	0.000	0.000
320	A	943	LYS	1	0.981	1.003	38.845	0.026	0.026	0.000	0.000	0.000	0.000
321	A	944	LEU	0	0.033	0.014	32.877	0.001	0.001	0.000	0.000	0.000	0.000
322	A	945	GLU	-1	-0.867	-0.941	37.444	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	946	GLN	0	-0.080	-0.059	39.593	0.001	0.001	0.000	0.000	0.000	0.000
324	A	947	LEU	0	0.019	0.017	37.622	0.001	0.001	0.000	0.000	0.000	0.000
325	A	948	GLN	0	0.072	0.042	36.126	0.002	0.002	0.000	0.000	0.000	0.000
326	A	949	ARG	1	0.892	0.953	39.296	0.012	0.012	0.000	0.000	0.000	0.000
327	A	950	GLU	-1	-0.827	-0.869	42.847	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	951	ARG	1	0.875	0.925	35.902	0.018	0.018	0.000	0.000	0.000	0.000
329	A	952	ARG	1	0.872	0.945	39.638	0.004	0.004	0.000	0.000	0.000	0.000
330	A	953	ASN	0	-0.060	-0.044	42.728	0.000	0.000	0.000	0.000	0.000	0.000
331	A	954	LYS	1	0.889	0.966	44.639	0.014	0.014	0.000	0.000	0.000	0.000
332	A	955	GLY	0	-0.012	0.004	44.550	0.001	0.001	0.000	0.000	0.000	0.000
333	A	956	GLN	0	-0.035	-0.005	41.293	0.000	0.000	0.000	0.000	0.000	0.000
334	A	957	ASP	-1	-0.713	-0.854	38.285	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	958	VAL	0	-0.046	-0.016	32.565	0.001	0.001	0.000	0.000	0.000	0.000
336	A	959	GLU	-1	-0.915	-0.945	34.278	0.006	0.006	0.000	0.000	0.000	0.000
337	A	960	PRO	0	-0.047	-0.009	30.093	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	961	LYS	1	0.870	0.913	27.111	0.008	0.008	0.000	0.000	0.000	0.000
339	A	962	TYR	0	-0.027	-0.019	23.447	0.003	0.003	0.000	0.000	0.000	0.000
340	A	963	PHE	0	0.013	0.009	22.913	0.009	0.009	0.000	0.000	0.000	0.000
341	A	964	GLU	-1	-0.894	-0.936	27.532	0.033	0.033	0.000	0.000	0.000	0.000
342	A	965	LYS	1	0.911	0.957	30.779	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	966	VAL	0	0.017	0.009	31.126	0.000	0.000	0.000	0.000	0.000	0.000
344	A	967	SER	0	-0.001	-0.008	34.169	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	968	LYS	1	0.917	0.947	36.359	-0.019	-0.019	0.000	0.000	0.000	0.000
346	A	969	ASN	0	0.020	0.025	35.694	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	970	GLU	-1	-0.762	-0.866	31.469	0.042	0.042	0.000	0.000	0.000	0.000
348	A	971	TRP	0	0.018	0.005	29.606	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	972	LYS	1	0.929	0.953	26.221	-0.061	-0.061	0.000	0.000	0.000	0.000
350	A	973	TYR	0	0.013	0.004	19.299	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	974	ILE	0	0.022	0.035	24.590	0.007	0.007	0.000	0.000	0.000	0.000
352	A	975	THR	0	0.041	0.026	22.021	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	976	GLY	0	0.074	0.034	22.507	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	977	PRO	0	0.005	-0.021	22.603	0.000	0.000	0.000	0.000	0.000	0.000
355	A	978	LYS	1	0.845	0.924	23.503	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	979	SER	0	0.016	0.037	20.691	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	980	TYR	0	0.047	-0.022	17.309	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	981	TRP	0	-0.028	-0.027	14.271	-0.018	-0.018	0.000	0.000	0.000	0.000
359	A	982	GLU	-1	-0.909	-0.941	16.632	0.064	0.064	0.000	0.000	0.000	0.000
360	A	983	ARG	1	0.764	0.872	18.884	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	984	ARG	1	0.767	0.855	12.916	0.117	0.117	0.000	0.000	0.000	0.000
362	A	985	LYS	1	0.888	0.954	13.886	-0.092	-0.092	0.000	0.000	0.000	0.000
363	A	986	LYS	1	0.941	0.970	16.504	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	987	HIS	0	-0.023	0.010	17.850	0.014	0.014	0.000	0.000	0.000	0.000
365	A	988	ASP	-1	-0.782	-0.841	21.191	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	989	TRP	0	0.029	-0.002	19.481	0.013	0.013	0.000	0.000	0.000	0.000
367	A	990	SER	0	0.008	-0.005	25.765	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	991	ASP	-1	-0.768	-0.824	28.599	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	992	ILE	0	-0.040	-0.006	26.295	0.003	0.003	0.000	0.000	0.000	0.000
370	A	993	SER	0	-0.020	-0.008	29.661	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	994	GLN	0	0.075	0.030	29.122	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	995	LEU	0	-0.042	-0.012	30.328	0.003	0.003	0.000	0.000	0.000	0.000
373	A	996	TRP	-1	-0.815	-0.907	28.177	-0.032	-0.032	0.000	0.000	0.000	0.000
374	A	1001	HOH	0	-0.024	-0.025	23.281	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	1002	HOH	0	0.005	0.010	24.323	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	1003	HOH	0	-0.014	-0.010	20.658	0.004	0.004	0.000	0.000	0.000	0.000
377	A	1004	HOH	0	-0.006	-0.004	26.618	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	1006	HOH	0	-0.022	-0.020	26.176	0.000	0.000	0.000	0.000	0.000	0.000
379	A	1007	HOH	0	0.002	-0.004	26.044	0.000	0.000	0.000	0.000	0.000	0.000
380	A	1008	HOH	0	-0.027	-0.032	14.627	0.009	0.009	0.000	0.000	0.000	0.000
381	A	1009	HOH	0	0.015	0.002	34.244	0.000	0.000	0.000	0.000	0.000	0.000
382	A	1010	HOH	0	-0.034	-0.028	28.143	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	1011	HOH	0	-0.002	-0.013	27.913	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	1012	HOH	0	-0.005	-0.014	16.817	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	1013	HOH	0	-0.013	-0.004	23.297	0.001	0.001	0.000	0.000	0.000	0.000
386	A	1015	HOH	0	-0.022	-0.018	36.472	0.000	0.000	0.000	0.000	0.000	0.000
387	A	1016	HOH	0	-0.018	-0.017	26.055	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	1017	HOH	0	-0.002	-0.006	23.118	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	1018	HOH	0	-0.009	-0.012	23.945	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	1019	HOH	0	-0.025	-0.017	23.597	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	1020	HOH	0	0.005	0.001	20.618	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	1021	HOH	0	-0.028	-0.021	22.012	0.000	0.000	0.000	0.000	0.000	0.000
393	A	1022	HOH	0	-0.006	-0.008	16.736	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	1023	HOH	0	-0.014	-0.011	30.133	0.001	0.001	0.000	0.000	0.000	0.000
395	A	1024	HOH	0	0.002	0.000	31.969	0.001	0.001	0.000	0.000	0.000	0.000
396	A	1025	HOH	0	0.000	-0.017	32.498	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	1026	HOH	0	-0.033	-0.023	8.807	-0.029	-0.029	0.000	0.000	0.000	0.000
398	A	1027	HOH	0	-0.003	-0.007	35.646	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	1030	HOH	0	0.003	-0.008	23.452	0.001	0.001	0.000	0.000	0.000	0.000
400	A	1032	HOH	0	0.012	-0.001	35.255	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	1033	HOH	0	0.002	0.005	18.115	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	1034	HOH	0	-0.006	-0.022	34.363	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	1035	HOH	0	0.009	0.003	29.944	0.002	0.002	0.000	0.000	0.000	0.000
404	A	1038	HOH	0	-0.062	-0.047	17.247	0.004	0.004	0.000	0.000	0.000	0.000
405	A	1039	HOH	0	-0.012	-0.013	26.399	0.001	0.001	0.000	0.000	0.000	0.000
406	A	1040	HOH	0	-0.025	-0.024	39.438	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	1041	HOH	0	-0.010	-0.007	15.979	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	1042	HOH	0	0.013	0.000	29.328	0.002	0.002	0.000	0.000	0.000	0.000
409	A	1043	HOH	0	-0.007	-0.010	30.508	0.001	0.001	0.000	0.000	0.000	0.000
410	A	1044	HOH	0	-0.008	-0.008	29.157	0.001	0.001	0.000	0.000	0.000	0.000
411	A	1045	HOH	0	0.007	0.004	32.422	0.000	0.000	0.000	0.000	0.000	0.000
412	A	1046	HOH	0	0.015	0.005	35.565	0.000	0.000	0.000	0.000	0.000	0.000
413	A	1047	HOH	0	-0.028	-0.026	18.007	0.002	0.002	0.000	0.000	0.000	0.000
414	A	1048	HOH	0	0.032	0.026	46.460	0.000	0.000	0.000	0.000	0.000	0.000
415	A	1049	HOH	0	-0.014	-0.010	24.758	0.002	0.002	0.000	0.000	0.000	0.000
416	A	1050	HOH	0	-0.018	-0.010	48.786	0.000	0.000	0.000	0.000	0.000	0.000
417	A	1051	HOH	0	-0.026	-0.018	12.539	-0.019	-0.019	0.000	0.000	0.000	0.000
418	A	1052	HOH	0	0.001	-0.007	30.077	0.000	0.000	0.000	0.000	0.000	0.000
419	A	1053	HOH	0	-0.032	-0.036	17.736	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	1054	HOH	0	0.009	0.012	33.531	0.001	0.001	0.000	0.000	0.000	0.000
421	A	1055	HOH	0	0.021	0.011	24.555	0.000	0.000	0.000	0.000	0.000	0.000
422	A	1056	HOH	0	-0.016	-0.021	16.426	0.009	0.009	0.000	0.000	0.000	0.000
423	A	1057	HOH	0	-0.011	-0.015	29.700	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	1058	HOH	0	0.004	0.003	25.348	0.002	0.002	0.000	0.000	0.000	0.000
425	A	1059	HOH	0	-0.011	-0.008	41.117	0.000	0.000	0.000	0.000	0.000	0.000
426	A	1060	HOH	0	-0.017	-0.003	35.031	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	1061	HOH	0	0.009	0.006	21.967	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	1062	HOH	0	0.011	0.003	30.676	0.001	0.001	0.000	0.000	0.000	0.000
429	A	1064	HOH	0	-0.005	-0.004	20.164	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	1065	HOH	0	-0.032	-0.016	17.239	0.014	0.014	0.000	0.000	0.000	0.000
431	A	1066	HOH	0	0.037	0.019	35.376	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	1067	HOH	0	-0.006	-0.009	34.458	0.000	0.000	0.000	0.000	0.000	0.000
433	A	1068	HOH	0	-0.015	-0.019	35.222	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	1069	HOH	0	-0.005	0.000	26.694	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	1070	HOH	0	-0.036	-0.024	32.804	0.001	0.001	0.000	0.000	0.000	0.000
436	A	1071	HOH	0	0.002	0.006	32.433	0.001	0.001	0.000	0.000	0.000	0.000
437	A	1072	HOH	0	-0.012	-0.006	35.219	0.001	0.001	0.000	0.000	0.000	0.000
438	A	1073	HOH	0	0.008	0.002	25.752	0.001	0.001	0.000	0.000	0.000	0.000
439	A	1074	HOH	0	-0.017	-0.015	38.201	0.000	0.000	0.000	0.000	0.000	0.000
440	A	1075	HOH	0	-0.007	-0.006	15.380	0.002	0.002	0.000	0.000	0.000	0.000
441	A	1076	HOH	0	-0.016	-0.006	35.878	0.001	0.001	0.000	0.000	0.000	0.000
442	A	1077	HOH	0	0.017	0.013	12.605	-0.015	-0.015	0.000	0.000	0.000	0.000
443	A	1078	HOH	0	-0.027	-0.027	36.368	0.000	0.000	0.000	0.000	0.000	0.000
444	A	1080	HOH	0	0.030	0.019	9.730	-0.051	-0.051	0.000	0.000	0.000	0.000
445	A	1081	HOH	0	-0.002	-0.004	41.211	0.000	0.000	0.000	0.000	0.000	0.000
446	A	1082	HOH	0	0.001	0.003	34.736	0.000	0.000	0.000	0.000	0.000	0.000
447	A	1083	HOH	0	-0.014	-0.025	38.094	0.000	0.000	0.000	0.000	0.000	0.000
448	A	1085	HOH	0	-0.042	-0.031	21.021	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	1086	HOH	0	-0.043	-0.043	14.515	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	1087	HOH	0	-0.013	-0.017	28.393	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	1088	HOH	0	-0.027	-0.030	29.895	0.001	0.001	0.000	0.000	0.000	0.000
452	A	1089	HOH	0	-0.004	-0.021	31.090	0.001	0.001	0.000	0.000	0.000	0.000
453	A	1090	HOH	0	-0.060	-0.042	28.861	0.002	0.002	0.000	0.000	0.000	0.000
454	A	1091	HOH	0	-0.007	-0.006	25.202	0.000	0.000	0.000	0.000	0.000	0.000
455	A	1092	HOH	0	-0.004	-0.007	31.506	0.002	0.002	0.000	0.000	0.000	0.000
456	A	1093	HOH	0	-0.017	-0.012	40.356	0.001	0.001	0.000	0.000	0.000	0.000
457	A	1095	HOH	0	-0.027	-0.023	47.715	0.000	0.000	0.000	0.000	0.000	0.000
458	A	1096	HOH	0	-0.023	-0.017	28.250	0.000	0.000	0.000	0.000	0.000	0.000
459	A	1098	HOH	0	0.001	0.005	11.180	0.026	0.026	0.000	0.000	0.000	0.000
460	A	1099	HOH	0	-0.029	-0.029	41.316	0.000	0.000	0.000	0.000	0.000	0.000
461	A	1100	HOH	0	-0.032	-0.026	13.842	0.004	0.004	0.000	0.000	0.000	0.000
462	A	1101	HOH	0	-0.012	-0.015	26.363	0.000	0.000	0.000	0.000	0.000	0.000
463	A	1102	HOH	0	-0.010	-0.009	15.654	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	1103	HOH	0	-0.036	-0.024	35.341	0.000	0.000	0.000	0.000	0.000	0.000
465	A	1105	HOH	0	-0.001	-0.004	32.616	0.001	0.001	0.000	0.000	0.000	0.000
466	A	1106	HOH	0	0.007	0.006	18.730	0.006	0.006	0.000	0.000	0.000	0.000
467	A	1107	HOH	0	-0.041	-0.027	42.277	0.001	0.001	0.000	0.000	0.000	0.000
468	A	1108	HOH	0	-0.040	-0.047	13.525	0.016	0.016	0.000	0.000	0.000	0.000
469	A	1109	HOH	0	0.001	-0.001	9.474	-0.032	-0.032	0.000	0.000	0.000	0.000
470	A	1110	HOH	0	-0.014	-0.028	31.317	0.000	0.000	0.000	0.000	0.000	0.000
471	A	1111	HOH	0	-0.056	-0.042	23.263	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	1112	HOH	0	-0.028	-0.022	25.565	0.002	0.002	0.000	0.000	0.000	0.000
473	A	1113	HOH	0	-0.047	-0.040	11.844	0.027	0.027	0.000	0.000	0.000	0.000
474	A	1114	HOH	0	-0.052	-0.045	33.033	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	1115	HOH	0	-0.045	-0.037	15.694	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	1116	HOH	0	-0.005	-0.013	48.111	0.000	0.000	0.000	0.000	0.000	0.000
477	A	1117	HOH	0	-0.008	-0.020	34.711	0.000	0.000	0.000	0.000	0.000	0.000
478	A	1118	HOH	0	0.030	0.017	30.385	0.000	0.000	0.000	0.000	0.000	0.000
479	A	1119	HOH	0	0.040	0.020	42.388	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	1120	HOH	0	-0.057	-0.048	27.545	0.001	0.001	0.000	0.000	0.000	0.000
481	A	1121	HOH	0	-0.043	-0.029	37.771	0.001	0.001	0.000	0.000	0.000	0.000
482	A	1122	HOH	0	0.005	0.008	27.685	-0.004	-0.004	0.000	0.000	0.000	0.000
483	A	1123	HOH	0	-0.058	-0.021	27.822	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	1124	HOH	0	0.036	0.019	13.844	0.011	0.011	0.000	0.000	0.000	0.000
485	A	1125	HOH	0	0.043	0.028	36.828	0.001	0.001	0.000	0.000	0.000	0.000
486	A	1126	HOH	0	-0.031	-0.029	23.900	0.003	0.003	0.000	0.000	0.000	0.000
487	A	1127	HOH	0	-0.021	-0.027	39.912	0.000	0.000	0.000	0.000	0.000	0.000
488	A	1128	HOH	0	-0.033	-0.035	34.565	0.001	0.001	0.000	0.000	0.000	0.000
489	A	1129	HOH	0	0.008	-0.009	41.015	0.000	0.000	0.000	0.000	0.000	0.000
490	A	1130	HOH	0	-0.007	-0.012	16.065	-0.006	-0.006	0.000	0.000	0.000	0.000
491	A	1131	HOH	0	0.072	0.047	30.874	0.003	0.003	0.000	0.000	0.000	0.000
492	A	1134	HOH	0	-0.037	-0.023	31.690	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	1135	HOH	0	0.008	0.005	16.322	-0.009	-0.009	0.000	0.000	0.000	0.000
494	A	1136	HOH	0	-0.027	-0.025	28.846	0.001	0.001	0.000	0.000	0.000	0.000
495	A	1137	HOH	0	-0.043	-0.032	33.417	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	1138	HOH	0	-0.006	-0.001	21.438	0.002	0.002	0.000	0.000	0.000	0.000
497	A	1139	HOH	0	0.040	0.025	32.505	0.000	0.000	0.000	0.000	0.000	0.000
498	A	1140	HOH	0	0.038	0.023	27.319	0.001	0.001	0.000	0.000	0.000	0.000
499	A	1141	HOH	0	-0.020	-0.019	45.845	0.000	0.000	0.000	0.000	0.000	0.000
500	A	1142	HOH	0	-0.030	-0.016	41.125	0.000	0.000	0.000	0.000	0.000	0.000
501	A	1143	HOH	0	-0.047	-0.046	23.533	0.001	0.001	0.000	0.000	0.000	0.000
502	A	1144	HOH	0	-0.041	-0.020	40.648	0.000	0.000	0.000	0.000	0.000	0.000
503	A	1146	HOH	0	-0.035	-0.023	35.829	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	1147	HOH	0	0.023	0.036	49.946	0.000	0.000	0.000	0.000	0.000	0.000
505	A	1148	HOH	0	-0.052	-0.035	40.516	0.000	0.000	0.000	0.000	0.000	0.000
506	A	1149	HOH	0	0.023	0.021	12.492	0.008	0.008	0.000	0.000	0.000	0.000
507	A	1150	HOH	0	0.043	0.027	17.520	0.014	0.014	0.000	0.000	0.000	0.000
508	A	1151	HOH	0	-0.019	-0.024	42.175	0.000	0.000	0.000	0.000	0.000	0.000
509	A	1153	HOH	0	-0.040	-0.036	26.132	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	1154	HOH	0	0.010	0.005	40.484	0.000	0.000	0.000	0.000	0.000	0.000
511	A	1155	HOH	0	-0.032	-0.020	21.194	0.003	0.003	0.000	0.000	0.000	0.000
512	A	1156	HOH	0	0.020	0.017	13.577	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	1157	HOH	0	0.001	0.003	16.774	0.001	0.001	0.000	0.000	0.000	0.000
514	A	1158	HOH	0	-0.034	-0.026	18.355	-0.011	-0.011	0.000	0.000	0.000	0.000
515	A	1159	HOH	0	-0.032	-0.025	38.843	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	1160	HOH	0	-0.014	-0.017	35.804	0.000	0.000	0.000	0.000	0.000	0.000
517	A	1161	HOH	0	0.023	0.009	20.589	0.003	0.003	0.000	0.000	0.000	0.000
518	A	1162	HOH	0	0.033	0.016	34.665	0.000	0.000	0.000	0.000	0.000	0.000
519	A	1163	HOH	0	0.009	-0.001	47.846	0.000	0.000	0.000	0.000	0.000	0.000
520	A	1164	HOH	0	0.048	0.025	21.159	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	1165	HOH	0	-0.066	-0.046	32.581	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	1166	HOH	0	-0.018	-0.011	25.835	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	1167	HOH	0	-0.002	-0.019	37.933	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	1168	HOH	0	-0.018	-0.019	37.181	0.000	0.000	0.000	0.000	0.000	0.000
525	A	1169	HOH	0	-0.061	-0.040	42.070	0.000	0.000	0.000	0.000	0.000	0.000
526	A	1170	HOH	0	-0.055	-0.039	38.978	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	1171	HOH	0	0.029	0.017	34.588	0.000	0.000	0.000	0.000	0.000	0.000
528	A	1172	HOH	0	0.013	-0.013	38.041	0.001	0.001	0.000	0.000	0.000	0.000
529	A	1173	HOH	0	-0.001	0.008	17.443	-0.005	-0.005	0.000	0.000	0.000	0.000
530	A	1174	HOH	0	-0.044	-0.033	24.957	0.002	0.002	0.000	0.000	0.000	0.000
531	A	1175	HOH	0	-0.020	-0.033	43.759	0.000	0.000	0.000	0.000	0.000	0.000
532	A	1176	HOH	0	-0.068	-0.049	26.446	-0.004	-0.004	0.000	0.000	0.000	0.000
533	A	1177	HOH	0	-0.007	-0.007	32.599	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	1178	HOH	0	-0.064	-0.041	17.777	-0.006	-0.006	0.000	0.000	0.000	0.000
535	A	1180	HOH	0	-0.015	-0.012	38.553	0.000	0.000	0.000	0.000	0.000	0.000
536	A	1181	HOH	0	-0.004	-0.001	46.688	0.000	0.000	0.000	0.000	0.000	0.000
537	A	1182	HOH	0	-0.021	-0.023	47.720	0.000	0.000	0.000	0.000	0.000	0.000
538	A	1183	HOH	0	-0.044	-0.036	38.116	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	1184	HOH	0	-0.071	-0.044	28.411	0.001	0.001	0.000	0.000	0.000	0.000
540	A	1185	HOH	0	-0.047	-0.027	28.710	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	1186	HOH	0	-0.027	-0.027	39.949	0.000	0.000	0.000	0.000	0.000	0.000
542	A	1187	HOH	0	-0.038	-0.025	42.731	0.001	0.001	0.000	0.000	0.000	0.000
543	A	1188	HOH	0	-0.019	-0.022	36.746	0.001	0.001	0.000	0.000	0.000	0.000
544	A	1189	HOH	0	0.022	0.022	8.672	0.002	0.002	0.000	0.000	0.000	0.000
545	A	1190	HOH	0	-0.005	-0.006	20.615	0.008	0.008	0.000	0.000	0.000	0.000
546	A	1191	HOH	0	-0.036	-0.026	22.434	-0.004	-0.004	0.000	0.000	0.000	0.000
547	A	1192	HOH	0	-0.039	-0.034	31.802	0.002	0.002	0.000	0.000	0.000	0.000
548	A	1193	HOH	0	-0.041	-0.032	38.868	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	1194	HOH	0	0.014	0.004	40.257	0.000	0.000	0.000	0.000	0.000	0.000
550	A	1195	HOH	0	-0.005	-0.011	46.398	0.000	0.000	0.000	0.000	0.000	0.000
551	A	1196	HOH	0	0.001	-0.004	27.823	0.002	0.002	0.000	0.000	0.000	0.000
552	A	1197	HOH	0	-0.080	-0.057	32.650	0.000	0.000	0.000	0.000	0.000	0.000
553	A	1203	HOH	0	-0.021	-0.019	43.412	0.000	0.000	0.000	0.000	0.000	0.000
554	A	1204	HOH	0	0.002	-0.002	34.098	0.001	0.001	0.000	0.000	0.000	0.000
555	A	1205	HOH	0	-0.031	-0.023	40.724	0.001	0.001	0.000	0.000	0.000	0.000
556	A	1206	HOH	0	-0.035	-0.041	33.443	0.001	0.001	0.000	0.000	0.000	0.000
557	A	1207	HOH	0	0.005	0.004	24.250	-0.004	-0.004	0.000	0.000	0.000	0.000
558	A	1208	HOH	0	-0.035	-0.017	44.183	0.000	0.000	0.000	0.000	0.000	0.000
559	A	1209	HOH	0	-0.018	-0.011	29.685	0.001	0.001	0.000	0.000	0.000	0.000
560	A	1210	HOH	0	-0.030	-0.024	42.846	0.000	0.000	0.000	0.000	0.000	0.000
561	A	1211	HOH	0	0.042	0.036	48.447	0.000	0.000	0.000	0.000	0.000	0.000
562	A	1212	HOH	0	-0.041	-0.029	28.241	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	1213	HOH	0	0.050	0.031	35.250	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	1216	HOH	0	0.004	0.012	34.080	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	1217	HOH	0	-0.022	-0.012	29.627	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	1218	HOH	0	-0.039	-0.040	40.582	0.000	0.000	0.000	0.000	0.000	0.000
567	A	1219	HOH	0	0.023	0.021	11.269	0.002	0.002	0.000	0.000	0.000	0.000
568	A	1220	HOH	0	-0.048	-0.033	40.420	0.000	0.000	0.000	0.000	0.000	0.000
569	A	1221	HOH	0	0.001	-0.005	41.141	0.000	0.000	0.000	0.000	0.000	0.000
570	A	1222	HOH	0	-0.019	-0.021	38.812	-0.001	-0.001	0.000	0.000	0.000	0.000
571	A	1224	HOH	0	-0.024	-0.024	34.865	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	1225	HOH	0	-0.025	-0.014	49.607	0.000	0.000	0.000	0.000	0.000	0.000
573	A	1226	HOH	0	-0.026	-0.023	31.757	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	1227	HOH	0	-0.022	-0.001	31.035	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	1228	HOH	0	0.041	0.029	43.136	0.000	0.000	0.000	0.000	0.000	0.000
576	A	1229	HOH	0	-0.022	-0.023	43.217	0.000	0.000	0.000	0.000	0.000	0.000
577	A	1230	HOH	0	-0.035	-0.021	38.622	0.001	0.001	0.000	0.000	0.000	0.000
578	A	1231	HOH	0	-0.046	-0.031	37.721	0.000	0.000	0.000	0.000	0.000	0.000
579	A	1232	HOH	0	-0.031	-0.017	33.122	0.000	0.000	0.000	0.000	0.000	0.000
580	A	1233	HOH	0	0.030	0.018	54.861	0.000	0.000	0.000	0.000	0.000	0.000
581	A	1234	HOH	0	-0.038	-0.032	38.141	0.000	0.000	0.000	0.000	0.000	0.000
582	A	1235	HOH	0	-0.007	0.009	15.478	-0.020	-0.020	0.000	0.000	0.000	0.000
583	A	1236	HOH	0	0.048	0.040	38.069	0.000	0.000	0.000	0.000	0.000	0.000
584	A	1237	HOH	0	0.003	0.013	31.338	0.000	0.000	0.000	0.000	0.000	0.000
585	A	1238	HOH	0	-0.018	-0.013	22.532	0.003	0.003	0.000	0.000	0.000	0.000
586	A	1241	HOH	0	-0.026	-0.015	38.492	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	1242	HOH	0	-0.004	-0.002	39.183	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	1246	HOH	0	-0.005	-0.003	40.906	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	1248	HOH	0	0.011	-0.002	43.526	0.001	0.001	0.000	0.000	0.000	0.000
590	A	1249	HOH	0	-0.054	-0.038	34.234	0.002	0.002	0.000	0.000	0.000	0.000
591	A	1250	HOH	0	-0.043	-0.029	35.489	0.000	0.000	0.000	0.000	0.000	0.000
592	A	1251	HOH	0	-0.045	-0.045	41.522	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	1252	HOH	0	-0.035	-0.023	36.339	0.001	0.001	0.000	0.000	0.000	0.000
594	A	1253	HOH	0	0.042	0.039	26.438	0.004	0.004	0.000	0.000	0.000	0.000
595	A	1254	HOH	0	-0.022	-0.011	49.275	0.000	0.000	0.000	0.000	0.000	0.000
596	A	1255	HOH	0	0.027	0.016	30.136	0.000	0.000	0.000	0.000	0.000	0.000
597	A	1258	HOH	0	0.006	-0.006	21.640	0.006	0.006	0.000	0.000	0.000	0.000
598	A	1259	HOH	0	-0.023	-0.013	31.276	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	1260	HOH	0	-0.051	-0.027	16.956	-0.003	-0.003	0.000	0.000	0.000	0.000
600	A	1261	HOH	0	-0.035	-0.036	31.136	0.000	0.000	0.000	0.000	0.000	0.000
601	A	1262	HOH	0	-0.049	-0.034	5.505	-0.067	-0.067	0.000	0.000	0.000	0.000
602	A	1263	HOH	0	-0.053	-0.042	46.211	0.000	0.000	0.000	0.000	0.000	0.000
603	A	1264	HOH	0	-0.027	-0.013	27.523	0.000	0.000	0.000	0.000	0.000	0.000
604	A	1266	HOH	0	-0.025	-0.015	23.620	0.003	0.003	0.000	0.000	0.000	0.000
605	A	1267	HOH	0	0.028	0.020	40.687	0.000	0.000	0.000	0.000	0.000	0.000
606	A	1268	HOH	0	-0.044	-0.035	45.433	0.000	0.000	0.000	0.000	0.000	0.000
607	A	1269	HOH	0	-0.042	-0.030	24.051	0.003	0.003	0.000	0.000	0.000	0.000
608	A	1271	HOH	0	-0.007	-0.006	50.648	0.000	0.000	0.000	0.000	0.000	0.000
609	A	1272	HOH	0	0.015	0.007	18.898	-0.007	-0.007	0.000	0.000	0.000	0.000
610	A	1274	HOH	0	-0.013	-0.009	46.271	0.000	0.000	0.000	0.000	0.000	0.000
611	A	1275	HOH	0	-0.054	-0.028	31.605	0.001	0.001	0.000	0.000	0.000	0.000
612	A	1276	HOH	0	-0.056	-0.031	32.711	0.001	0.001	0.000	0.000	0.000	0.000
613	A	1277	HOH	0	-0.023	-0.015	43.504	0.000	0.000	0.000	0.000	0.000	0.000
614	A	1278	HOH	0	-0.031	-0.015	28.592	0.001	0.001	0.000	0.000	0.000	0.000
615	A	1279	HOH	0	-0.005	-0.005	39.449	0.000	0.000	0.000	0.000	0.000	0.000
616	A	1280	HOH	0	-0.030	-0.021	42.993	0.001	0.001	0.000	0.000	0.000	0.000
617	A	1281	HOH	0	0.001	-0.007	23.728	0.001	0.001	0.000	0.000	0.000	0.000
618	A	1282	HOH	0	0.026	0.015	22.635	0.002	0.002	0.000	0.000	0.000	0.000
619	A	1285	HOH	0	-0.047	-0.039	49.371	0.000	0.000	0.000	0.000	0.000	0.000
620	A	1286	HOH	0	0.001	0.010	42.731	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	1287	HOH	0	-0.022	-0.018	37.199	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	1288	HOH	0	-0.031	-0.024	45.043	0.000	0.000	0.000	0.000	0.000	0.000
623	A	1289	HOH	0	-0.031	-0.015	21.985	-0.003	-0.003	0.000	0.000	0.000	0.000
624	A	1291	HOH	0	-0.027	-0.033	33.370	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:624:ACE)