FMO DATABASE

FMODB ID: PL779

Calculation Name: 3RO8-A-Xray29

Preferred Name:
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Target Type:
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Ligand Name: magnesium ion

ligand 3-letter code: MG

PDB ID: 3RO8

Chain ID: A

ChEMBL ID:
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UniProt ID: C6CRV0

Base Structure: X-ray

Registration Date: 2018-09-06

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	582
LigandCharge	MG2=2,CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5887443.439911
FMO2-HF: Nuclear repulsion	5745183.364264
FMO2-HF: Total energy	-142260.075647
FMO2-MP2: Total energy	-142666.249887

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
0.682	1.69	0.617	-0.684	-0.941	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.014

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	3	HIS	0	0.000	0.039	3.875	0.624	1.507	-0.010	-0.401	-0.472	-0.001
4	A	4	MET	0	0.028	-0.007	6.786	0.011	0.011	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.014	0.001	10.177	0.095	0.095	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.027	0.012	10.828	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.003	0.005	7.752	0.073	0.073	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.847	0.924	11.725	0.167	0.167	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.807	-0.900	14.551	-0.133	-0.133	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.008	0.001	13.758	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.008	-0.017	12.614	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.963	1.009	17.051	0.077	0.077	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.041	-0.009	19.539	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.779	-0.852	18.999	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.130	-0.050	15.158	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.034	0.030	17.564	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.012	0.013	11.071	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.013	-0.032	12.681	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.012	-0.009	7.997	0.165	0.165	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.055	0.032	10.722	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.032	-0.006	11.167	0.025	0.025	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.013	-0.017	13.435	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.039	0.001	15.730	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.871	-0.930	14.340	0.031	0.031	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.800	-0.887	10.979	0.048	0.048	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.058	-0.037	13.704	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.909	-0.949	16.070	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.028	0.014	15.512	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.044	-0.008	12.245	0.012	0.012	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.984	1.011	10.115	0.033	0.033	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.024	0.035	11.527	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.900	-0.922	13.678	-0.274	-0.274	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.013	-0.005	7.266	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.019	0.003	10.204	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.891	0.930	11.307	0.144	0.144	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.007	0.010	10.919	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.042	0.024	8.012	0.136	0.136	0.000	0.000	0.000	0.000
38	A	38	HIS	0	0.009	0.032	8.005	0.120	0.120	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.745	-0.829	12.755	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.054	-0.023	15.143	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.040	0.024	14.357	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.004	-0.008	14.886	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.000	0.005	15.572	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.063	0.032	15.698	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.003	-0.017	16.357	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.033	0.020	19.847	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	MET	0	0.000	0.021	21.911	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.837	0.948	19.025	-0.172	-0.172	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.038	0.013	24.774	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.837	-0.886	25.899	0.087	0.087	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.008	0.030	24.962	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.014	0.002	26.639	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.014	0.002	29.487	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.035	0.040	31.335	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.020	-0.025	32.947	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.910	0.944	36.730	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.014	0.012	38.395	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.050	-0.015	35.420	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.052	0.009	33.242	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.035	-0.003	30.035	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.033	0.003	29.328	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.026	0.025	28.758	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.035	0.019	24.680	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.032	0.012	23.936	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.784	-0.873	24.553	0.021	0.021	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.029	-0.004	25.124	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.017	0.021	18.150	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.004	-0.009	21.488	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.755	-0.860	23.111	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.909	0.970	20.131	0.053	0.053	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.020	-0.022	17.896	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.036	-0.010	20.305	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.008	0.020	23.312	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.795	-0.877	19.239	-0.093	-0.093	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.000	0.021	19.910	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.014	0.006	15.811	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.947	0.987	19.136	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.046	0.026	18.956	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	HIS	1	0.815	0.909	18.702	-0.115	-0.115	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.056	0.029	20.309	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.037	-0.026	19.737	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.070	0.017	21.984	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.055	0.003	24.513	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.017	0.013	28.052	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	TRP	0	-0.067	-0.051	21.149	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.067	-0.022	26.339	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.065	0.050	24.392	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.014	-0.024	21.381	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.010	0.026	26.252	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.009	0.017	29.581	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.053	0.005	32.687	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	TRP	0	-0.034	0.017	35.000	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.006	0.029	32.807	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.042	-0.005	34.117	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.014	0.016	37.851	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.896	0.966	40.345	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.842	0.932	40.875	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.720	-0.852	44.947	0.034	0.034	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.816	-0.862	48.263	0.028	0.028	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.078	-0.037	49.963	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.038	-0.014	44.375	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.013	0.005	44.190	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.027	0.025	38.717	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.009	0.003	42.160	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.056	0.032	41.308	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.055	-0.008	40.992	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.050	0.031	43.634	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.876	0.902	42.847	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.817	-0.886	43.788	0.032	0.032	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.771	-0.843	43.662	0.034	0.034	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.030	0.014	39.888	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.005	-0.019	39.718	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.753	-0.829	40.399	0.032	0.032	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.048	-0.027	38.203	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.018	0.021	34.204	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.834	0.884	35.897	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.068	0.052	37.441	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.052	-0.006	29.688	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.003	0.004	32.293	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.027	-0.030	33.390	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.045	-0.008	35.183	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.011	0.004	28.847	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.039	-0.010	30.523	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.916	0.955	31.928	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	125	HIS	1	0.790	0.883	30.192	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.028	0.008	26.893	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.044	0.031	29.943	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.076	-0.032	29.857	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.880	0.937	26.502	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.014	0.033	23.929	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.010	0.016	21.003	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.030	0.015	22.846	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.002	-0.001	24.424	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.759	-0.847	21.224	0.131	0.131	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.004	-0.004	24.716	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.005	-0.012	27.823	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ASN	0	0.010	0.008	21.537	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.731	-0.837	21.546	0.170	0.170	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.046	0.020	25.878	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.016	0.023	28.525	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.069	0.023	28.727	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.706	-0.839	25.716	0.150	0.150	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.015	-0.005	28.551	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.022	0.017	30.480	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.059	0.014	33.558	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.006	-0.002	36.710	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.007	0.021	34.177	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.042	0.016	36.137	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.796	-0.853	39.032	0.049	0.049	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.029	-0.027	35.197	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.891	0.941	36.280	-0.042	-0.042	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.001	0.010	38.292	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.026	0.001	34.137	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.000	0.008	33.161	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.845	0.923	26.132	-0.126	-0.126	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.032	-0.013	33.133	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.028	-0.013	30.963	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.066	0.032	32.733	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	TRP	0	0.018	0.001	32.051	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.012	0.057	35.631	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.039	-0.036	37.384	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.036	-0.004	39.276	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.027	-0.004	38.017	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.049	0.038	40.222	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.011	-0.013	38.677	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.758	-0.823	38.342	0.046	0.046	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.001	-0.033	32.470	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.013	0.005	32.083	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.684	-0.803	34.548	0.043	0.043	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.032	-0.010	37.012	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.025	0.018	33.017	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.028	0.000	29.099	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.002	0.017	34.457	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.055	0.025	36.333	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.039	-0.003	32.468	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.758	0.860	32.877	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.768	-0.829	36.318	0.030	0.030	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.043	0.022	34.955	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.042	-0.008	32.032	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.763	-0.867	36.242	0.026	0.026	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.731	-0.864	39.879	0.023	0.023	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.389	0.358	36.684	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.249	0.109	36.841	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.101	0.011	36.499	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	TRP	0	0.888	0.921	32.343	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.063	0.068	29.270	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.030	-0.011	27.830	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.804	0.913	26.200	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.008	-0.009	27.115	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.037	-0.048	22.995	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.031	-0.020	26.467	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	ASN	0	0.012	0.016	19.496	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.695	-0.836	22.538	0.127	0.127	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.043	0.038	19.702	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.098	-0.061	20.461	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.779	-0.913	21.852	0.126	0.126	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.734	-0.834	21.524	0.180	0.180	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.012	0.001	23.504	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.037	0.021	26.385	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	ASN	0	0.031	0.023	29.303	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.763	0.881	24.503	-0.148	-0.148	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.018	0.010	26.914	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.025	-0.016	28.618	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.013	0.021	31.825	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.010	-0.001	26.515	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.009	0.020	30.689	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.010	0.014	32.197	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.003	0.009	30.511	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.005	-0.007	30.170	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.935	0.970	33.663	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.801	-0.835	36.429	0.042	0.042	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.033	-0.007	34.921	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ASN	0	0.060	0.012	33.297	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.774	-0.848	37.500	0.039	0.039	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.822	0.868	40.674	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.018	0.000	39.298	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.026	0.022	39.833	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.037	-0.005	41.599	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.022	-0.006	44.621	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	HIS	1	0.818	0.887	42.190	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.017	-0.009	43.080	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.056	0.027	42.208	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.871	0.956	35.972	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.016	0.005	33.454	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.033	-0.004	35.257	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.010	-0.001	29.903	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.671	-0.807	29.107	0.044	0.044	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.002	-0.005	26.166	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.032	0.014	24.387	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.056	-0.038	21.355	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	MET	0	0.037	0.034	19.126	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.010	-0.016	17.221	0.041	0.041	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.032	0.002	15.172	0.037	0.037	0.000	0.000	0.000	0.000
234	A	234	HIS	1	0.797	0.894	13.376	-0.340	-0.340	0.000	0.000	0.000	0.000
235	A	235	TYR	0	0.017	0.018	14.103	-0.059	-0.059	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.056	0.008	14.043	0.044	0.044	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.002	-0.008	12.932	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.015	0.004	15.437	-0.034	-0.034	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.046	-0.012	17.218	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	240	ASN	0	0.043	0.034	19.036	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.047	0.007	18.668	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.745	-0.836	20.472	0.085	0.085	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.036	-0.013	23.513	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.003	-0.001	18.786	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.935	0.979	22.025	-0.083	-0.083	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.001	0.001	24.059	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.038	-0.045	24.301	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.043	0.036	21.450	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.780	-0.862	24.587	0.059	0.059	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.887	0.947	27.965	-0.090	-0.090	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.013	0.000	24.364	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.020	0.023	25.245	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.051	-0.031	28.907	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.018	0.012	30.138	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.003	0.007	32.205	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.030	0.008	27.809	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.741	-0.811	24.909	0.057	0.057	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.041	0.015	21.383	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.030	-0.026	18.931	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.000	0.005	14.612	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.055	-0.054	15.621	0.012	0.012	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.783	-0.878	13.169	0.248	0.248	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.002	0.019	10.421	0.035	0.035	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.773	-0.883	8.461	1.271	1.271	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.020	0.025	9.138	-0.174	-0.174	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.002	-0.002	9.649	0.154	0.154	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.016	-0.019	12.081	-0.052	-0.052	0.000	0.000	0.000	0.000
268	A	268	GLY	0	-0.009	-0.009	14.659	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.009	-0.012	18.174	0.013	0.013	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.011	0.017	20.937	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.033	0.004	18.637	0.016	0.016	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.040	-0.015	15.740	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.015	0.009	17.344	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.053	0.011	13.338	0.016	0.016	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.902	-0.947	12.714	0.077	0.077	0.000	0.000	0.000	0.000
276	A	276	ASN	0	0.009	0.011	13.914	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.002	0.011	10.903	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.029	0.031	9.425	0.060	0.060	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.016	0.014	10.198	0.018	0.018	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.000	-0.005	12.985	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.036	0.005	8.257	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.009	0.019	9.229	0.020	0.020	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.014	-0.004	10.058	-0.048	-0.048	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.030	0.012	12.895	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	285	TYR	0	0.031	-0.008	6.934	-0.079	-0.079	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.021	-0.001	11.409	-0.052	-0.052	0.000	0.000	0.000	0.000
287	A	287	GLN	0	0.035	0.016	13.550	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.006	0.010	13.228	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	289	PHE	0	0.017	0.007	10.409	-0.032	-0.032	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.839	0.931	15.270	-0.083	-0.083	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.022	0.017	18.447	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	292	TYR	0	0.065	0.024	14.185	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.970	0.992	18.658	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.818	-0.871	20.155	0.050	0.050	0.000	0.000	0.000	0.000
295	A	295	HIS	1	0.758	0.862	22.403	-0.079	-0.079	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.073	0.057	21.539	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.752	-0.937	22.826	0.025	0.025	0.000	0.000	0.000	0.000
298	A	298	HIS	0	0.026	0.005	25.297	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.041	0.055	18.888	0.007	0.007	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.106	-0.006	21.757	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.827	0.906	16.668	-0.142	-0.142	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.028	0.028	12.326	0.013	0.013	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.082	-0.022	12.272	-0.046	-0.046	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.005	0.019	7.415	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	305	TRP	0	0.017	0.003	9.547	-0.121	-0.121	0.000	0.000	0.000	0.000
306	A	306	NME	0	0.029	0.098	8.281	0.204	0.204	0.000	0.000	0.000	0.000
307	A	401	MG2	2	0.816	1.690	22.991	-0.086	-0.086	0.000	0.000	0.000	0.000
308	A	402	CL-	-1	-0.840	-0.860	19.829	0.214	0.214	0.000	0.000	0.000	0.000
309	A	403	MG2	2	-0.109	0.428	39.153	-0.029	-0.029	0.000	0.000	0.000	0.000
310	A	501	HOH	0	0.017	0.015	28.182	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	502	HOH	0	-0.013	-0.018	19.873	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	503	HOH	0	0.018	0.020	36.806	0.002	0.002	0.000	0.000	0.000	0.000
313	A	504	HOH	0	-0.026	-0.022	25.734	0.002	0.002	0.000	0.000	0.000	0.000
314	A	505	HOH	0	0.003	-0.012	31.147	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	506	HOH	0	-0.026	-0.003	9.512	-0.024	-0.024	0.000	0.000	0.000	0.000
316	A	507	HOH	0	-0.027	-0.027	15.793	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	508	HOH	0	-0.010	-0.026	18.678	0.005	0.005	0.000	0.000	0.000	0.000
318	A	509	HOH	0	-0.006	-0.033	20.373	0.005	0.005	0.000	0.000	0.000	0.000
319	A	510	HOH	0	-0.029	-0.017	29.723	0.002	0.002	0.000	0.000	0.000	0.000
320	A	511	HOH	0	-0.062	-0.047	19.535	0.000	0.000	0.000	0.000	0.000	0.000
321	A	512	HOH	0	0.016	0.030	36.213	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	513	HOH	0	0.009	0.001	41.972	0.000	0.000	0.000	0.000	0.000	0.000
323	A	514	HOH	0	-0.032	-0.024	20.422	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	515	HOH	0	0.011	-0.003	23.714	0.002	0.002	0.000	0.000	0.000	0.000
325	A	516	HOH	0	-0.004	-0.015	19.643	0.012	0.012	0.000	0.000	0.000	0.000
326	A	517	HOH	0	-0.007	-0.004	31.783	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	518	HOH	0	0.016	0.001	14.896	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	519	HOH	0	-0.016	-0.029	17.152	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	520	HOH	0	-0.024	-0.013	39.226	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	521	HOH	0	-0.028	-0.018	28.691	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	522	HOH	0	-0.012	0.008	32.498	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	523	HOH	0	-0.034	-0.024	30.621	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	524	HOH	0	-0.001	0.000	26.063	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	525	HOH	0	0.009	-0.002	32.014	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	526	HOH	0	-0.040	-0.024	43.521	0.001	0.001	0.000	0.000	0.000	0.000
336	A	527	HOH	0	0.019	0.006	22.195	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	528	HOH	0	0.008	0.009	26.444	0.000	0.000	0.000	0.000	0.000	0.000
338	A	530	HOH	0	-0.045	-0.029	42.604	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	531	HOH	0	-0.011	-0.018	37.105	0.001	0.001	0.000	0.000	0.000	0.000
340	A	532	HOH	0	-0.043	-0.033	23.276	0.003	0.003	0.000	0.000	0.000	0.000
341	A	534	HOH	0	0.008	0.008	15.894	0.001	0.001	0.000	0.000	0.000	0.000
342	A	535	HOH	0	-0.036	-0.028	34.982	0.001	0.001	0.000	0.000	0.000	0.000
343	A	536	HOH	0	-0.018	-0.036	32.331	0.001	0.001	0.000	0.000	0.000	0.000
344	A	537	HOH	0	-0.023	-0.019	34.557	0.000	0.000	0.000	0.000	0.000	0.000
345	A	538	HOH	0	-0.059	-0.040	15.325	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	539	HOH	0	-0.009	-0.006	25.032	0.001	0.001	0.000	0.000	0.000	0.000
347	A	540	HOH	0	-0.006	-0.011	36.929	0.001	0.001	0.000	0.000	0.000	0.000
348	A	541	HOH	0	-0.003	0.007	15.966	0.004	0.004	0.000	0.000	0.000	0.000
349	A	542	HOH	0	-0.011	-0.001	19.688	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	543	HOH	0	0.001	-0.006	21.619	0.005	0.005	0.000	0.000	0.000	0.000
351	A	544	HOH	0	-0.013	-0.028	17.296	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	545	HOH	0	0.002	-0.005	39.018	0.001	0.001	0.000	0.000	0.000	0.000
353	A	546	HOH	0	-0.006	-0.005	23.755	0.003	0.003	0.000	0.000	0.000	0.000
354	A	548	HOH	0	0.008	0.002	39.695	0.000	0.000	0.000	0.000	0.000	0.000
355	A	550	HOH	0	-0.023	-0.012	49.849	0.000	0.000	0.000	0.000	0.000	0.000
356	A	551	HOH	0	-0.019	-0.008	40.590	0.000	0.000	0.000	0.000	0.000	0.000
357	A	553	HOH	0	-0.021	-0.015	18.088	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	556	HOH	0	-0.014	-0.020	18.093	0.001	0.001	0.000	0.000	0.000	0.000
359	A	557	HOH	0	-0.042	-0.030	25.507	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	558	HOH	0	-0.006	-0.015	46.522	0.001	0.001	0.000	0.000	0.000	0.000
361	A	559	HOH	0	-0.016	-0.025	37.741	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	560	HOH	0	-0.039	-0.043	38.137	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	561	HOH	0	-0.028	-0.028	42.257	0.000	0.000	0.000	0.000	0.000	0.000
364	A	562	HOH	0	0.003	-0.004	26.871	0.003	0.003	0.000	0.000	0.000	0.000
365	A	563	HOH	0	-0.063	-0.044	17.911	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	564	HOH	0	-0.047	-0.032	26.784	0.000	0.000	0.000	0.000	0.000	0.000
367	A	565	HOH	0	-0.031	-0.016	31.888	0.001	0.001	0.000	0.000	0.000	0.000
368	A	566	HOH	0	-0.037	-0.032	17.927	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	567	HOH	0	-0.008	-0.028	39.628	0.001	0.001	0.000	0.000	0.000	0.000
370	A	568	HOH	0	-0.012	-0.012	21.860	0.005	0.005	0.000	0.000	0.000	0.000
371	A	570	HOH	0	-0.030	-0.034	29.757	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	571	HOH	0	-0.010	-0.009	10.117	0.037	0.037	0.000	0.000	0.000	0.000
373	A	572	HOH	0	-0.013	-0.015	24.285	0.003	0.003	0.000	0.000	0.000	0.000
374	A	573	HOH	0	0.007	0.006	33.876	0.001	0.001	0.000	0.000	0.000	0.000
375	A	575	HOH	0	-0.030	-0.019	38.761	0.000	0.000	0.000	0.000	0.000	0.000
376	A	576	HOH	0	-0.069	-0.042	19.531	0.003	0.003	0.000	0.000	0.000	0.000
377	A	577	HOH	0	-0.009	-0.004	39.606	0.000	0.000	0.000	0.000	0.000	0.000
378	A	579	HOH	0	-0.034	-0.025	42.279	0.000	0.000	0.000	0.000	0.000	0.000
379	A	580	HOH	0	0.023	0.030	31.114	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	581	HOH	0	0.011	0.014	43.927	0.000	0.000	0.000	0.000	0.000	0.000
381	A	585	HOH	0	0.002	-0.002	32.084	0.002	0.002	0.000	0.000	0.000	0.000
382	A	588	HOH	0	-0.029	-0.026	33.683	0.000	0.000	0.000	0.000	0.000	0.000
383	A	589	HOH	0	0.036	0.019	11.830	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	591	HOH	0	-0.026	-0.015	35.855	0.000	0.000	0.000	0.000	0.000	0.000
385	A	592	HOH	0	0.014	0.001	21.596	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	593	HOH	0	-0.082	-0.093	19.444	0.002	0.002	0.000	0.000	0.000	0.000
387	A	594	HOH	0	-0.032	-0.022	54.581	0.000	0.000	0.000	0.000	0.000	0.000
388	A	595	HOH	0	0.041	0.026	30.093	0.003	0.003	0.000	0.000	0.000	0.000
389	A	596	HOH	0	0.004	-0.011	7.542	0.003	0.003	0.000	0.000	0.000	0.000
390	A	597	HOH	0	-0.043	-0.025	29.774	0.000	0.000	0.000	0.000	0.000	0.000
391	A	598	HOH	0	-0.039	-0.036	22.065	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	599	HOH	0	-0.010	-0.014	29.307	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	600	HOH	0	-0.027	-0.021	40.007	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	601	HOH	0	0.035	0.029	35.771	0.002	0.002	0.000	0.000	0.000	0.000
395	A	602	HOH	0	-0.004	-0.026	27.873	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	603	HOH	0	-0.043	-0.034	18.523	0.000	0.000	0.000	0.000	0.000	0.000
397	A	604	HOH	0	-0.011	-0.015	39.753	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	605	HOH	0	0.004	0.005	20.970	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	607	HOH	0	-0.040	-0.025	33.899	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	608	HOH	0	-0.042	-0.028	40.085	0.000	0.000	0.000	0.000	0.000	0.000
401	A	609	HOH	0	0.068	-0.005	38.747	0.000	0.000	0.000	0.000	0.000	0.000
402	A	610	HOH	0	-0.036	-0.027	15.206	-0.011	-0.011	0.000	0.000	0.000	0.000
403	A	611	HOH	0	0.083	-0.007	22.773	0.003	0.003	0.000	0.000	0.000	0.000
404	A	612	HOH	0	0.026	0.016	40.074	0.001	0.001	0.000	0.000	0.000	0.000
405	A	613	HOH	0	-0.017	-0.010	26.937	0.002	0.002	0.000	0.000	0.000	0.000
406	A	615	HOH	0	-0.001	0.003	40.793	0.000	0.000	0.000	0.000	0.000	0.000
407	A	616	HOH	0	-0.015	-0.015	28.970	0.002	0.002	0.000	0.000	0.000	0.000
408	A	617	HOH	0	-0.023	-0.018	38.925	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	618	HOH	0	-0.016	-0.014	22.353	0.002	0.002	0.000	0.000	0.000	0.000
410	A	619	HOH	0	-0.012	-0.007	19.368	0.001	0.001	0.000	0.000	0.000	0.000
411	A	620	HOH	0	-0.006	-0.014	26.573	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	621	HOH	0	-0.033	-0.021	24.887	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	624	HOH	0	-0.021	-0.015	14.554	0.017	0.017	0.000	0.000	0.000	0.000
414	A	625	HOH	0	0.017	0.018	27.901	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	626	HOH	0	0.005	0.010	26.450	0.002	0.002	0.000	0.000	0.000	0.000
416	A	627	HOH	0	-0.015	-0.001	7.055	0.093	0.093	0.000	0.000	0.000	0.000
417	A	628	HOH	0	-0.045	-0.041	31.222	0.002	0.002	0.000	0.000	0.000	0.000
418	A	629	HOH	0	-0.053	-0.041	26.163	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	630	HOH	0	-0.034	-0.024	30.837	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	631	HOH	0	-0.027	-0.018	41.382	0.000	0.000	0.000	0.000	0.000	0.000
421	A	634	HOH	0	-0.017	0.005	40.612	0.000	0.000	0.000	0.000	0.000	0.000
422	A	637	HOH	0	-0.055	-0.033	41.931	0.000	0.000	0.000	0.000	0.000	0.000
423	A	638	HOH	0	-0.047	-0.032	42.482	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	639	HOH	0	-0.031	-0.019	5.339	0.017	0.017	0.000	0.000	0.000	0.000
425	A	640	HOH	0	-0.023	-0.015	28.407	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	641	HOH	0	-0.015	-0.013	23.246	0.002	0.002	0.000	0.000	0.000	0.000
427	A	642	HOH	0	-0.022	-0.017	21.240	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	643	HOH	0	-0.050	-0.043	40.163	0.000	0.000	0.000	0.000	0.000	0.000
429	A	644	HOH	0	-0.057	-0.046	18.644	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	645	HOH	0	0.016	0.015	33.765	0.000	0.000	0.000	0.000	0.000	0.000
431	A	646	HOH	0	0.012	0.018	6.884	0.092	0.092	0.000	0.000	0.000	0.000
432	A	647	HOH	0	-0.039	-0.029	16.010	-0.011	-0.011	0.000	0.000	0.000	0.000
433	A	648	HOH	0	-0.046	-0.029	21.602	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	649	HOH	0	-0.035	-0.026	17.592	0.000	0.000	0.000	0.000	0.000	0.000
435	A	651	HOH	0	-0.017	-0.001	24.333	0.002	0.002	0.000	0.000	0.000	0.000
436	A	652	HOH	0	-0.079	-0.097	6.111	0.078	0.078	0.000	0.000	0.000	0.000
437	A	653	HOH	0	-0.029	-0.026	42.916	0.000	0.000	0.000	0.000	0.000	0.000
438	A	657	HOH	0	-0.011	-0.006	7.472	-0.089	-0.089	0.000	0.000	0.000	0.000
439	A	659	HOH	0	-0.036	-0.032	38.893	0.001	0.001	0.000	0.000	0.000	0.000
440	A	660	HOH	0	-0.049	-0.047	10.886	-0.005	-0.005	0.000	0.000	0.000	0.000
441	A	661	HOH	0	-0.008	-0.014	5.741	-0.098	-0.098	0.000	0.000	0.000	0.000
442	A	666	HOH	0	-0.033	-0.022	28.320	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	668	HOH	0	-0.032	-0.027	32.852	0.000	0.000	0.000	0.000	0.000	0.000
444	A	670	HOH	0	0.021	0.009	32.941	0.001	0.001	0.000	0.000	0.000	0.000
445	A	671	HOH	0	-0.008	-0.007	42.154	0.000	0.000	0.000	0.000	0.000	0.000
446	A	675	HOH	0	-0.007	-0.010	28.695	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	676	HOH	0	-0.066	-0.040	18.586	0.002	0.002	0.000	0.000	0.000	0.000
448	A	679	HOH	0	-0.002	-0.009	42.070	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	683	HOH	0	-0.020	-0.016	45.506	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	684	HOH	0	0.016	0.012	25.285	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	685	HOH	0	0.014	0.003	39.523	0.001	0.001	0.000	0.000	0.000	0.000
452	A	687	HOH	0	0.051	0.042	8.828	-0.081	-0.081	0.000	0.000	0.000	0.000
453	A	689	HOH	0	-0.049	-0.029	14.682	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	690	HOH	0	0.034	0.032	21.619	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	691	HOH	0	-0.026	-0.021	22.571	0.003	0.003	0.000	0.000	0.000	0.000
456	A	692	HOH	0	-0.070	-0.074	22.792	0.002	0.002	0.000	0.000	0.000	0.000
457	A	694	HOH	0	-0.016	-0.002	32.470	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	695	HOH	0	-0.002	0.006	46.977	0.001	0.001	0.000	0.000	0.000	0.000
459	A	699	HOH	0	-0.023	-0.030	24.510	0.004	0.004	0.000	0.000	0.000	0.000
460	A	700	HOH	0	0.021	0.016	11.639	0.004	0.004	0.000	0.000	0.000	0.000
461	A	701	HOH	0	0.014	0.014	34.362	0.000	0.000	0.000	0.000	0.000	0.000
462	A	702	HOH	0	-0.049	-0.040	37.809	0.000	0.000	0.000	0.000	0.000	0.000
463	A	703	HOH	0	-0.014	-0.014	43.788	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	705	HOH	0	-0.038	-0.032	23.558	0.003	0.003	0.000	0.000	0.000	0.000
465	A	706	HOH	0	-0.031	-0.016	40.065	0.000	0.000	0.000	0.000	0.000	0.000
466	A	707	HOH	0	-0.003	0.001	30.503	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	713	HOH	0	0.042	0.032	35.752	0.000	0.000	0.000	0.000	0.000	0.000
468	A	720	HOH	0	0.007	0.002	16.494	-0.003	-0.003	0.000	0.000	0.000	0.000
469	A	724	HOH	0	-0.017	-0.012	31.611	0.003	0.003	0.000	0.000	0.000	0.000
470	A	726	HOH	0	-0.030	-0.020	7.235	-0.037	-0.037	0.000	0.000	0.000	0.000
471	A	727	HOH	0	-0.043	-0.030	23.304	0.002	0.002	0.000	0.000	0.000	0.000
472	A	728	HOH	0	-0.059	-0.035	32.208	0.000	0.000	0.000	0.000	0.000	0.000
473	A	730	HOH	0	-0.044	-0.037	9.865	-0.022	-0.022	0.000	0.000	0.000	0.000
474	A	736	HOH	0	0.045	0.022	16.808	0.010	0.010	0.000	0.000	0.000	0.000
475	A	738	HOH	0	-0.014	-0.020	35.004	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	739	HOH	0	-0.018	-0.014	40.521	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	741	HOH	0	-0.037	-0.033	48.867	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	742	HOH	0	-0.034	-0.047	30.962	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	743	HOH	0	-0.009	-0.012	29.624	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	744	HOH	0	-0.022	-0.014	27.044	0.000	0.000	0.000	0.000	0.000	0.000
481	A	745	HOH	0	-0.017	-0.009	47.473	0.000	0.000	0.000	0.000	0.000	0.000
482	A	748	HOH	0	-0.016	-0.029	28.340	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	750	HOH	0	-0.051	-0.039	41.845	0.000	0.000	0.000	0.000	0.000	0.000
484	A	751	HOH	0	-0.026	-0.014	46.784	0.000	0.000	0.000	0.000	0.000	0.000
485	A	752	HOH	0	-0.050	-0.054	17.434	0.009	0.009	0.000	0.000	0.000	0.000
486	A	753	HOH	0	-0.021	-0.014	42.379	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	755	HOH	0	-0.005	-0.009	14.317	0.007	0.007	0.000	0.000	0.000	0.000
488	A	756	HOH	0	0.013	0.024	43.175	0.000	0.000	0.000	0.000	0.000	0.000
489	A	757	HOH	0	-0.053	-0.084	51.837	0.001	0.001	0.000	0.000	0.000	0.000
490	A	772	HOH	0	-0.041	-0.027	43.823	0.000	0.000	0.000	0.000	0.000	0.000
491	A	773	HOH	0	-0.016	-0.016	9.579	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	774	HOH	0	-0.032	-0.025	45.470	0.000	0.000	0.000	0.000	0.000	0.000
493	A	775	HOH	0	0.030	0.025	42.732	0.000	0.000	0.000	0.000	0.000	0.000
494	A	776	HOH	0	-0.029	-0.028	40.806	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	778	HOH	0	-0.046	-0.039	46.877	0.000	0.000	0.000	0.000	0.000	0.000
496	A	780	HOH	0	-0.040	-0.034	22.985	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	781	HOH	0	-0.039	-0.036	41.543	0.000	0.000	0.000	0.000	0.000	0.000
498	A	782	HOH	0	0.022	0.020	30.942	0.002	0.002	0.000	0.000	0.000	0.000
499	A	783	HOH	0	-0.036	-0.046	43.489	0.000	0.000	0.000	0.000	0.000	0.000
500	A	788	HOH	0	0.001	-0.003	17.181	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	789	HOH	0	-0.045	-0.028	44.684	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	791	HOH	0	-0.015	-0.012	19.274	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	792	HOH	0	-0.046	-0.053	37.581	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	794	HOH	0	-0.029	-0.019	35.239	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	796	HOH	0	-0.006	0.007	35.918	0.000	0.000	0.000	0.000	0.000	0.000
506	A	798	HOH	0	-0.026	-0.012	48.362	0.000	0.000	0.000	0.000	0.000	0.000
507	A	802	HOH	0	0.012	0.015	2.897	-1.235	-1.110	0.627	-0.283	-0.469	-0.006
508	A	813	HOH	0	-0.023	-0.013	19.690	0.002	0.002	0.000	0.000	0.000	0.000
509	A	814	HOH	0	-0.018	-0.025	43.365	0.000	0.000	0.000	0.000	0.000	0.000
510	A	815	HOH	0	0.033	0.022	39.471	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	817	HOH	0	-0.023	-0.018	27.550	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	820	HOH	0	0.007	0.002	37.306	0.001	0.001	0.000	0.000	0.000	0.000
513	A	821	HOH	0	0.031	0.049	32.651	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	823	HOH	0	0.032	0.021	33.421	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	824	HOH	0	0.013	0.049	19.050	0.005	0.005	0.000	0.000	0.000	0.000
516	A	825	HOH	0	-0.046	-0.042	44.194	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	826	HOH	0	-0.010	-0.006	32.530	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	829	HOH	0	-0.057	-0.045	29.967	0.000	0.000	0.000	0.000	0.000	0.000
519	A	832	HOH	0	0.009	0.002	43.792	0.000	0.000	0.000	0.000	0.000	0.000
520	A	833	HOH	0	-0.028	-0.054	8.144	-0.039	-0.039	0.000	0.000	0.000	0.000
521	A	839	HOH	0	-0.024	-0.033	21.994	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	842	HOH	0	-0.050	-0.031	39.890	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	845	HOH	0	-0.062	-0.054	50.329	0.000	0.000	0.000	0.000	0.000	0.000
524	A	847	HOH	0	-0.047	-0.036	8.784	-0.068	-0.068	0.000	0.000	0.000	0.000
525	A	848	HOH	0	-0.083	-0.095	31.069	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	849	HOH	0	0.019	0.010	32.402	0.001	0.001	0.000	0.000	0.000	0.000
527	A	850	HOH	0	-0.014	-0.015	31.358	0.000	0.000	0.000	0.000	0.000	0.000
528	A	855	HOH	0	-0.001	-0.006	36.622	0.001	0.001	0.000	0.000	0.000	0.000
529	A	856	HOH	0	-0.016	-0.030	7.191	0.062	0.062	0.000	0.000	0.000	0.000
530	A	857	HOH	0	-0.012	-0.014	35.570	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	858	HOH	0	0.016	0.014	16.840	0.008	0.008	0.000	0.000	0.000	0.000
532	A	859	HOH	0	0.062	-0.003	24.938	0.000	0.000	0.000	0.000	0.000	0.000
533	A	860	HOH	0	-0.007	-0.004	42.150	0.000	0.000	0.000	0.000	0.000	0.000
534	A	861	HOH	0	0.017	-0.001	24.973	0.001	0.001	0.000	0.000	0.000	0.000
535	A	862	HOH	0	-0.044	-0.026	17.024	0.010	0.010	0.000	0.000	0.000	0.000
536	A	864	HOH	0	0.020	0.030	35.785	0.000	0.000	0.000	0.000	0.000	0.000
537	A	867	HOH	0	0.005	0.004	37.858	0.001	0.001	0.000	0.000	0.000	0.000
538	A	868	HOH	0	0.034	0.019	44.687	0.001	0.001	0.000	0.000	0.000	0.000
539	A	870	HOH	0	-0.012	-0.011	42.365	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	871	HOH	0	0.031	0.015	30.144	0.001	0.001	0.000	0.000	0.000	0.000
541	A	872	HOH	0	-0.005	-0.002	31.202	0.001	0.001	0.000	0.000	0.000	0.000
542	A	873	HOH	0	0.023	0.016	39.892	0.000	0.000	0.000	0.000	0.000	0.000
543	A	874	HOH	0	-0.021	-0.017	37.279	0.000	0.000	0.000	0.000	0.000	0.000
544	A	875	HOH	0	-0.041	-0.030	38.493	0.000	0.000	0.000	0.000	0.000	0.000
545	A	876	HOH	0	0.011	0.011	46.979	0.000	0.000	0.000	0.000	0.000	0.000
546	A	877	HOH	0	0.036	0.012	32.916	0.001	0.001	0.000	0.000	0.000	0.000
547	A	878	HOH	0	-0.042	-0.026	9.523	0.020	0.020	0.000	0.000	0.000	0.000
548	A	884	HOH	0	-0.049	-0.064	39.740	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	885	HOH	0	-0.029	-0.028	34.496	0.001	0.001	0.000	0.000	0.000	0.000
550	A	886	HOH	0	-0.035	-0.024	26.282	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	887	HOH	0	-0.028	-0.025	42.411	0.000	0.000	0.000	0.000	0.000	0.000
552	A	888	HOH	0	-0.006	0.002	38.379	0.000	0.000	0.000	0.000	0.000	0.000
553	A	889	HOH	0	0.001	-0.004	27.122	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	890	HOH	0	-0.041	-0.036	26.613	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	891	HOH	0	-0.030	-0.018	42.828	0.000	0.000	0.000	0.000	0.000	0.000
556	A	892	HOH	0	-0.017	0.003	19.747	0.004	0.004	0.000	0.000	0.000	0.000
557	A	893	HOH	0	-0.065	-0.048	45.376	0.000	0.000	0.000	0.000	0.000	0.000
558	A	894	HOH	0	-0.040	-0.025	33.789	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	895	HOH	0	0.075	-0.012	24.498	0.003	0.003	0.000	0.000	0.000	0.000
560	A	896	HOH	0	-0.041	-0.027	37.040	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	897	HOH	0	0.004	0.008	34.032	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	898	HOH	0	-0.005	-0.008	24.939	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	899	HOH	0	0.006	-0.006	30.073	0.000	0.000	0.000	0.000	0.000	0.000
564	A	900	HOH	0	-0.047	-0.030	27.282	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	901	HOH	0	-0.028	-0.015	19.060	-0.011	-0.011	0.000	0.000	0.000	0.000
566	A	903	HOH	0	-0.045	-0.032	14.906	-0.005	-0.005	0.000	0.000	0.000	0.000
567	A	904	HOH	0	-0.009	0.001	17.591	0.000	0.000	0.000	0.000	0.000	0.000
568	A	905	HOH	0	0.024	0.016	30.709	0.002	0.002	0.000	0.000	0.000	0.000
569	A	906	HOH	0	-0.017	-0.012	42.140	0.000	0.000	0.000	0.000	0.000	0.000
570	A	907	HOH	0	0.001	-0.010	18.690	0.002	0.002	0.000	0.000	0.000	0.000
571	A	908	HOH	0	-0.043	-0.025	16.969	-0.007	-0.007	0.000	0.000	0.000	0.000
572	A	909	HOH	0	0.024	0.018	34.417	0.001	0.001	0.000	0.000	0.000	0.000
573	A	915	HOH	0	0.018	-0.004	40.350	0.001	0.001	0.000	0.000	0.000	0.000
574	A	916	HOH	0	-0.057	-0.042	38.633	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	919	HOH	0	0.042	0.047	13.929	0.005	0.005	0.000	0.000	0.000	0.000
576	A	920	HOH	0	-0.034	-0.043	12.335	-0.032	-0.032	0.000	0.000	0.000	0.000
577	A	923	HOH	0	-0.054	-0.037	41.668	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	927	HOH	0	0.028	0.020	20.289	-0.003	-0.003	0.000	0.000	0.000	0.000
579	A	928	HOH	0	0.011	-0.015	30.361	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	929	HOH	0	-0.039	-0.026	29.598	-0.002	-0.002	0.000	0.000	0.000	0.000
581	C	526	HOH	0	-0.030	-0.021	10.697	-0.011	-0.011	0.000	0.000	0.000	0.000
582	C	536	HOH	0	0.002	-0.001	7.303	-0.066	-0.066	0.000	0.000	0.000	0.000

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