FMO DATABASE

FMODB ID: GNN71

Calculation Name: 7DW6-AC-Xray89

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 7DW6

Chain ID: AC

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2022-02-03

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	584
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5771078.810006
FMO2-HF: Nuclear repulsion	5625412.709016
FMO2-HF: Total energy	-145666.10099
FMO2-MP2: Total energy	-146072.326554

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:SER)

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

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.
-22.741	-21.298	17.332	-10.249	-8.526	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.024

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.047	0.026	3.777	-1.432	0.761	-0.018	-1.178	-0.997	0.007
4	A	4	ARG	1	0.931	0.963	6.566	2.493	2.493	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.860	0.938	9.820	0.735	0.735	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.016	0.002	8.298	0.150	0.150	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.049	0.030	13.048	0.141	0.141	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.012	-0.022	15.216	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.023	0.005	15.879	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.033	-0.004	18.433	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.027	21.943	0.044	0.044	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.818	0.905	22.960	0.355	0.355	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.024	0.026	24.925	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.733	-0.806	23.920	-0.406	-0.406	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.056	-0.015	27.946	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.034	-0.017	30.278	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.020	30.036	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	0.008	32.937	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.002	0.008	36.560	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.000	-0.004	39.007	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.007	-0.011	41.872	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	CYM	-1	-0.766	-0.780	44.917	-0.102	-0.102	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.040	0.039	47.930	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.020	-0.021	48.421	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.051	0.015	43.925	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.005	0.008	40.461	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.034	-0.024	38.387	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.047	-0.022	34.447	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.051	0.015	36.453	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.038	-0.013	30.940	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.004	-0.006	34.783	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.009	0.001	31.787	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.691	-0.813	35.848	-0.131	-0.131	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.820	-0.876	38.438	-0.114	-0.114	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.007	0.002	39.909	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.012	-0.009	38.551	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.040	-0.028	36.509	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.001	-0.008	37.419	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.021	37.328	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.858	0.890	39.977	0.106	0.106	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.035	0.010	41.934	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.006	0.020	42.735	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.010	0.014	44.393	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	0.002	0.027	46.557	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.061	0.035	48.581	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.019	-0.037	48.735	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.986	-0.978	50.034	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.885	-0.937	52.459	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.005	-0.005	44.907	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.045	-0.015	48.034	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.007	-0.036	49.465	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.074	0.084	48.425	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.009	0.015	50.806	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.042	-0.018	45.361	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.836	-0.872	50.487	-0.071	-0.071	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.802	-0.871	52.680	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.028	-0.012	50.669	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	0.001	48.960	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.039	-0.004	52.258	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.770	0.875	55.594	0.072	0.072	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.733	0.860	50.953	0.096	0.096	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.042	0.008	54.340	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.031	0.010	51.056	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.018	0.024	50.606	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.005	0.029	51.988	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.064	0.051	46.393	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.010	0.017	45.722	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.016	0.007	41.171	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.006	0.002	41.157	0.010	0.010	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.029	0.013	38.094	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	-0.004	37.456	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.064	-0.027	38.096	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.010	0.022	40.712	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.104	0.065	42.297	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.025	-0.012	40.229	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.925	0.979	44.844	0.104	0.104	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.012	45.799	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.033	48.099	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.006	0.015	48.929	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.034	-0.002	47.394	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.009	0.000	46.834	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.007	0.032	45.716	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.068	0.060	40.690	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.034	0.014	41.283	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.004	0.005	40.547	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.015	37.811	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.013	41.204	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.847	0.918	40.935	0.100	0.100	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.008	0.006	42.676	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.855	0.940	43.368	0.089	0.089	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.016	0.005	42.042	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.825	-0.891	45.293	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.044	-0.015	41.757	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	0.003	40.113	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.002	0.001	33.906	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.016	0.019	36.371	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.854	0.938	31.091	0.239	0.239	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.031	31.237	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.017	0.029	27.830	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.964	0.974	28.111	0.157	0.157	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.028	-0.030	28.300	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.914	0.946	28.332	0.169	0.169	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.015	0.010	30.177	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.013	0.016	28.146	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.831	0.924	30.638	0.110	0.110	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.006	0.020	25.756	0.012	0.012	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.049	0.044	27.475	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.025	0.023	26.818	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.038	0.018	23.870	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.072	-0.018	22.047	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.018	-0.027	17.852	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	-0.001	20.920	0.024	0.024	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.014	18.963	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.011	21.180	0.053	0.053	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.013	0.013	23.446	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.071	0.058	25.410	0.038	0.038	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.072	-0.016	27.792	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.019	0.006	30.345	0.021	0.021	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	0.018	34.178	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.059	0.040	34.844	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.019	0.001	32.455	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.014	27.204	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.017	0.003	27.858	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.014	23.714	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.007	19.078	0.035	0.035	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.015	-0.002	19.283	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.008	0.015	16.382	0.050	0.050	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.005	0.013	19.222	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.046	0.028	20.948	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.021	22.603	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.739	0.835	22.817	0.234	0.234	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.002	0.010	26.346	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.008	0.013	29.388	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.009	0.002	30.717	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.002	0.002	30.718	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.003	-0.004	26.372	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.874	0.934	24.671	0.263	0.263	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.025	25.054	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.010	-0.002	25.992	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.019	0.006	27.772	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.051	0.043	31.073	0.014	0.014	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.033	0.008	34.223	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.035	0.023	36.746	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.001	0.012	32.076	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.067	-0.003	33.458	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.075	0.017	34.964	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.068	-0.032	29.486	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.011	28.102	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.032	-0.020	25.652	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.034	21.376	0.029	0.029	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.028	0.023	20.564	-0.076	-0.076	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.022	-0.005	19.772	0.034	0.034	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.801	-0.859	19.574	-0.234	-0.234	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.016	-0.020	19.794	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.764	-0.878	20.852	-0.352	-0.352	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.120	-0.017	23.506	0.022	0.022	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.025	0.033	24.269	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.005	-0.009	24.940	0.035	0.035	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.026	0.003	26.063	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.030	0.014	26.397	0.011	0.011	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.016	0.016	28.201	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.019	0.029	30.058	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.005	-0.003	31.242	0.011	0.011	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.001	-0.003	33.078	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.002	-0.011	35.660	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.787	-0.858	33.969	-0.217	-0.217	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.001	-0.002	35.101	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.032	0.012	36.650	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.024	34.343	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.007	0.016	33.352	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.025	0.010	30.008	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.055	-0.045	30.192	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.020	31.878	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	0.002	33.509	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.006	34.326	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.725	-0.832	32.832	-0.145	-0.145	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.015	-0.007	31.125	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.873	-0.890	34.816	-0.109	-0.109	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.021	0.019	37.281	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.009	-0.028	37.684	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.032	0.003	36.526	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.049	-0.002	30.597	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.057	0.031	34.573	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.003	0.018	36.247	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.039	-0.001	34.779	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.014	0.020	40.020	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.688	-0.777	41.393	-0.119	-0.119	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.855	0.924	42.748	0.092	0.092	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.040	0.031	43.827	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.037	0.023	45.403	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.008	-0.018	44.891	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.020	0.024	41.297	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.009	-0.009	39.419	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.012	0.010	34.462	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.015	36.441	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.002	0.000	34.780	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.741	-0.840	28.293	-0.166	-0.166	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.012	0.014	29.102	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.013	-0.014	23.081	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.035	-0.010	22.101	0.025	0.025	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.023	-0.022	21.653	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	0.007	20.410	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.011	0.017	18.127	0.039	0.039	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.019	0.007	16.804	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.006	16.662	0.019	0.019	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.021	14.834	0.066	0.066	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.009	-0.001	12.029	0.104	0.104	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	-0.001	11.845	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.004	-0.024	12.360	0.100	0.100	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.018	8.462	0.241	0.241	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.017	-0.010	7.577	0.263	0.263	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.030	0.021	7.950	0.394	0.394	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.021	0.007	5.599	0.472	0.472	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.090	-0.052	2.942	-2.095	-0.104	0.364	-1.062	-1.293	-0.010
215	A	215	GLY	0	0.038	0.025	4.576	0.183	0.271	-0.001	-0.007	-0.080	0.000
216	A	216	ASP	-1	-0.845	-0.887	6.964	0.057	0.057	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.885	0.909	9.359	-1.119	-1.119	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.098	-0.042	12.862	-0.097	-0.097	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.028	0.008	11.936	-0.065	-0.065	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.034	0.011	14.779	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.004	-0.010	18.160	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.971	0.989	21.772	-0.204	-0.204	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.069	-0.024	24.346	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.069	0.010	24.771	0.010	0.010	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.045	-0.026	26.422	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.005	-0.010	28.910	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.058	0.023	27.849	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.008	-0.005	30.236	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.808	-0.869	32.006	0.077	0.077	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.016	-0.005	24.384	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.043	0.015	29.433	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.033	0.021	30.995	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.063	-0.023	28.655	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.002	28.218	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.005	-0.001	29.388	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.854	0.937	32.389	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.023	-0.011	28.073	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.026	-0.018	28.957	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.028	0.023	21.846	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.782	-0.818	26.723	-0.078	-0.078	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.016	0.013	27.869	0.011	0.011	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.006	0.010	23.557	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.000	-0.017	27.401	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.031	0.009	27.301	0.009	0.009	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.736	-0.819	27.434	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.032	0.026	23.752	0.010	0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.005	-0.003	22.797	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.790	-0.861	22.919	0.132	0.132	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.002	0.012	20.210	0.018	0.018	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.036	-0.006	17.605	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.026	18.632	0.054	0.054	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.008	0.001	16.760	0.061	0.061	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.055	0.037	12.034	0.090	0.090	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.017	14.809	0.109	0.109	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.012	-0.014	17.429	0.063	0.063	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.073	-0.037	9.179	-0.221	-0.221	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.008	-0.005	11.528	0.149	0.149	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.034	0.033	14.054	0.057	0.057	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.040	0.000	14.927	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.021	0.041	18.477	-0.035	-0.035	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.048	0.021	20.155	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.029	-0.021	21.628	-0.018	-0.018	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.745	-0.842	21.578	0.303	0.303	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.010	14.954	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.071	-0.034	20.130	-0.040	-0.040	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.011	0.008	23.180	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	0.004	18.841	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.024	0.008	20.187	-0.027	-0.027	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.872	0.929	21.663	-0.128	-0.128	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.817	-0.869	23.056	0.175	0.175	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.009	-0.006	17.798	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.050	-0.013	22.359	-0.025	-0.025	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.043	-0.015	25.158	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.026	0.020	24.719	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.039	0.048	23.756	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.003	0.007	17.033	0.025	0.025	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.036	-0.012	20.395	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.001	0.003	21.269	0.013	0.013	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.885	0.968	13.739	-0.295	-0.295	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.011	-0.001	13.737	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.006	0.018	11.727	0.090	0.090	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.026	0.020	6.595	-0.181	-0.181	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.018	0.028	9.530	-0.233	-0.233	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.032	-0.007	11.816	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.053	0.012	14.993	0.071	0.071	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.039	-0.012	17.861	0.052	0.052	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.011	0.001	17.365	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.712	-0.825	14.612	-0.544	-0.544	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.729	-0.810	17.295	-0.212	-0.212	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.749	-0.814	17.777	-0.329	-0.329	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.008	11.879	-0.084	-0.084	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.018	0.003	15.639	0.072	0.072	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.029	-0.005	15.084	-0.048	-0.048	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.003	0.013	14.629	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.710	-0.800	13.627	-0.533	-0.533	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.002	-0.003	9.673	-0.205	-0.205	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.014	0.011	9.629	-0.054	-0.054	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.821	0.932	10.896	0.822	0.822	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.055	-0.042	7.065	-0.654	-0.654	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.056	-0.015	5.501	-0.881	-0.881	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.045	0.034	5.071	-0.404	-0.404	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.036	0.019	6.767	-0.058	-0.058	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.079	-0.041	7.526	-0.157	-0.157	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.020	-0.007	7.293	0.510	0.510	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.057	-0.003	4.279	0.198	0.397	-0.001	-0.014	-0.184	0.000
306	A	306	GLN	-1	-0.768	-0.836	7.157	1.766	1.766	0.000	0.000	0.000	0.000
307	C	1	ACE	0	0.006	-0.008	43.429	0.000	0.000	0.000	0.000	0.000	0.000
308	C	2	TYR	0	-0.011	-0.013	43.259	0.007	0.007	0.000	0.000	0.000	0.000
309	C	3	PRO	0	0.005	0.028	40.122	-0.007	-0.007	0.000	0.000	0.000	0.000
310	C	4	LYS	1	0.856	0.944	39.368	0.154	0.154	0.000	0.000	0.000	0.000
311	C	5	LEU	0	0.065	0.026	39.048	-0.009	-0.009	0.000	0.000	0.000	0.000
312	C	6	GLN	0	-0.034	0.003	34.520	-0.002	-0.002	0.000	0.000	0.000	0.000
313	C	7	SER	0	0.022	0.014	37.759	-0.011	-0.011	0.000	0.000	0.000	0.000
314	C	8	SER	0	-0.055	-0.016	39.878	-0.003	-0.003	0.000	0.000	0.000	0.000
315	C	9	GLN	0	0.053	0.010	41.734	0.009	0.009	0.000	0.000	0.000	0.000
316	C	10	NME	0	0.061	0.059	43.451	0.004	0.004	0.000	0.000	0.000	0.000
317	A	401	HOH	0	-0.061	-0.105	50.815	0.001	0.001	0.000	0.000	0.000	0.000
318	A	402	HOH	0	-0.005	-0.016	21.397	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	403	HOH	0	0.015	0.006	46.770	0.000	0.000	0.000	0.000	0.000	0.000
320	A	404	HOH	0	-0.011	-0.012	32.224	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	405	HOH	0	-0.064	-0.042	8.653	0.023	0.023	0.000	0.000	0.000	0.000
322	A	406	HOH	0	-0.040	-0.042	46.800	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	407	HOH	0	-0.039	-0.038	8.252	-0.143	-0.143	0.000	0.000	0.000	0.000
324	A	408	HOH	0	0.008	-0.002	31.357	0.001	0.001	0.000	0.000	0.000	0.000
325	A	409	HOH	0	-0.013	-0.010	25.198	0.009	0.009	0.000	0.000	0.000	0.000
326	A	410	HOH	0	0.025	0.013	41.774	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	411	HOH	0	-0.050	-0.045	27.478	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	412	HOH	0	0.020	0.019	28.530	0.000	0.000	0.000	0.000	0.000	0.000
329	A	413	HOH	0	-0.016	-0.018	50.050	0.000	0.000	0.000	0.000	0.000	0.000
330	A	414	HOH	0	-0.049	-0.049	19.572	-0.020	-0.020	0.000	0.000	0.000	0.000
331	A	415	HOH	0	0.013	0.000	31.002	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	416	HOH	0	-0.026	-0.027	12.095	-0.069	-0.069	0.000	0.000	0.000	0.000
333	A	417	HOH	0	-0.022	-0.025	35.301	0.004	0.004	0.000	0.000	0.000	0.000
334	A	418	HOH	0	-0.009	-0.008	19.815	0.013	0.013	0.000	0.000	0.000	0.000
335	A	419	HOH	0	-0.039	-0.029	28.866	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	420	HOH	0	-0.040	-0.037	26.561	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	421	HOH	0	-0.026	-0.022	53.900	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	422	HOH	0	-0.032	-0.037	25.045	0.005	0.005	0.000	0.000	0.000	0.000
339	A	423	HOH	0	-0.010	-0.022	48.194	0.002	0.002	0.000	0.000	0.000	0.000
340	A	424	HOH	0	-0.004	-0.010	46.752	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	425	HOH	0	0.006	-0.008	28.460	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	426	HOH	0	-0.012	-0.013	30.388	0.005	0.005	0.000	0.000	0.000	0.000
343	A	427	HOH	0	-0.032	-0.023	20.869	0.012	0.012	0.000	0.000	0.000	0.000
344	A	428	HOH	0	-0.017	-0.030	49.519	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	429	HOH	0	0.019	0.015	28.959	0.002	0.002	0.000	0.000	0.000	0.000
346	A	430	HOH	0	-0.021	-0.016	18.621	-0.031	-0.031	0.000	0.000	0.000	0.000
347	A	431	HOH	0	0.013	0.000	31.235	0.005	0.005	0.000	0.000	0.000	0.000
348	A	432	HOH	0	-0.032	-0.025	45.885	0.001	0.001	0.000	0.000	0.000	0.000
349	A	433	HOH	0	-0.014	-0.018	22.499	0.015	0.015	0.000	0.000	0.000	0.000
350	A	434	HOH	0	-0.001	0.002	28.582	0.007	0.007	0.000	0.000	0.000	0.000
351	A	435	HOH	0	-0.025	-0.012	44.954	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	436	HOH	0	-0.036	-0.026	15.397	-0.032	-0.032	0.000	0.000	0.000	0.000
353	A	437	HOH	0	-0.043	-0.063	45.961	0.003	0.003	0.000	0.000	0.000	0.000
354	A	438	HOH	0	-0.016	-0.011	27.753	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	439	HOH	0	-0.023	-0.029	56.279	0.000	0.000	0.000	0.000	0.000	0.000
356	A	440	HOH	0	0.010	-0.009	18.767	-0.040	-0.040	0.000	0.000	0.000	0.000
357	A	441	HOH	0	-0.011	-0.005	40.736	0.003	0.003	0.000	0.000	0.000	0.000
358	A	442	HOH	0	0.002	0.012	16.241	0.030	0.030	0.000	0.000	0.000	0.000
359	A	443	HOH	0	-0.030	-0.036	15.865	-0.045	-0.045	0.000	0.000	0.000	0.000
360	A	444	HOH	0	0.021	0.004	23.381	0.006	0.006	0.000	0.000	0.000	0.000
361	A	445	HOH	0	-0.017	-0.014	46.725	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	446	HOH	0	0.003	-0.012	26.871	0.001	0.001	0.000	0.000	0.000	0.000
363	A	447	HOH	0	-0.044	-0.043	12.631	-0.014	-0.014	0.000	0.000	0.000	0.000
364	A	448	HOH	0	-0.001	-0.003	28.667	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	449	HOH	0	-0.001	-0.009	25.247	0.004	0.004	0.000	0.000	0.000	0.000
366	A	450	HOH	0	-0.013	-0.009	28.606	0.005	0.005	0.000	0.000	0.000	0.000
367	A	451	HOH	0	0.006	0.003	25.573	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	452	HOH	0	0.005	-0.001	53.660	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	453	HOH	0	-0.052	-0.037	14.018	-0.024	-0.024	0.000	0.000	0.000	0.000
370	A	454	HOH	0	0.003	-0.009	38.026	0.001	0.001	0.000	0.000	0.000	0.000
371	A	455	HOH	0	-0.021	-0.030	33.129	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	456	HOH	0	-0.031	-0.042	36.934	0.002	0.002	0.000	0.000	0.000	0.000
373	A	457	HOH	0	-0.040	-0.036	32.624	0.002	0.002	0.000	0.000	0.000	0.000
374	A	458	HOH	0	-0.029	-0.020	30.914	0.004	0.004	0.000	0.000	0.000	0.000
375	A	459	HOH	0	-0.011	-0.024	28.590	0.007	0.007	0.000	0.000	0.000	0.000
376	A	460	HOH	0	0.018	0.016	32.036	0.004	0.004	0.000	0.000	0.000	0.000
377	A	461	HOH	0	0.005	-0.010	31.562	0.003	0.003	0.000	0.000	0.000	0.000
378	A	462	HOH	0	0.002	-0.011	17.814	0.027	0.027	0.000	0.000	0.000	0.000
379	A	463	HOH	0	-0.001	-0.017	51.608	0.000	0.000	0.000	0.000	0.000	0.000
380	A	464	HOH	0	-0.018	-0.016	44.591	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	465	HOH	0	-0.022	-0.028	25.105	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	466	HOH	0	-0.052	-0.041	39.708	0.002	0.002	0.000	0.000	0.000	0.000
383	A	467	HOH	0	-0.011	-0.006	9.274	-0.267	-0.267	0.000	0.000	0.000	0.000
384	A	468	HOH	0	-0.010	-0.028	19.082	0.003	0.003	0.000	0.000	0.000	0.000
385	A	469	HOH	0	0.014	0.011	23.007	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	470	HOH	0	0.001	-0.022	53.266	0.002	0.002	0.000	0.000	0.000	0.000
387	A	471	HOH	0	-0.007	-0.004	35.142	0.005	0.005	0.000	0.000	0.000	0.000
388	A	472	HOH	0	-0.004	-0.021	31.906	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	473	HOH	0	-0.035	-0.038	23.829	0.004	0.004	0.000	0.000	0.000	0.000
390	A	474	HOH	0	-0.038	-0.039	32.456	0.000	0.000	0.000	0.000	0.000	0.000
391	A	475	HOH	0	-0.049	-0.039	35.270	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	476	HOH	0	-0.034	-0.035	20.217	0.018	0.018	0.000	0.000	0.000	0.000
393	A	477	HOH	0	-0.013	-0.013	46.281	0.001	0.001	0.000	0.000	0.000	0.000
394	A	478	HOH	0	-0.002	-0.011	26.716	0.002	0.002	0.000	0.000	0.000	0.000
395	A	479	HOH	0	-0.011	-0.018	20.946	0.014	0.014	0.000	0.000	0.000	0.000
396	A	480	HOH	0	-0.036	-0.041	40.879	0.000	0.000	0.000	0.000	0.000	0.000
397	A	481	HOH	0	-0.004	-0.007	41.030	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	482	HOH	0	0.003	0.003	10.696	-0.085	-0.085	0.000	0.000	0.000	0.000
399	A	483	HOH	0	-0.022	-0.010	38.472	0.003	0.003	0.000	0.000	0.000	0.000
400	A	484	HOH	0	0.001	0.004	37.664	0.002	0.002	0.000	0.000	0.000	0.000
401	A	485	HOH	0	-0.005	-0.001	25.545	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	486	HOH	0	-0.011	-0.007	28.348	0.000	0.000	0.000	0.000	0.000	0.000
403	A	487	HOH	0	-0.006	-0.006	41.901	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	488	HOH	0	-0.058	-0.054	24.470	0.006	0.006	0.000	0.000	0.000	0.000
405	A	489	HOH	0	-0.036	-0.028	36.015	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	490	HOH	0	-0.010	-0.014	45.274	0.000	0.000	0.000	0.000	0.000	0.000
407	A	491	HOH	0	-0.025	-0.031	35.104	0.000	0.000	0.000	0.000	0.000	0.000
408	A	492	HOH	0	-0.025	-0.031	28.965	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	493	HOH	0	0.005	0.002	2.754	-1.426	-0.337	0.734	-0.908	-0.915	-0.009
410	A	494	HOH	0	-0.017	-0.023	50.211	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	495	HOH	0	-0.001	-0.003	25.563	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	496	HOH	0	0.003	-0.002	30.497	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	497	HOH	0	-0.023	-0.035	16.955	0.025	0.025	0.000	0.000	0.000	0.000
414	A	498	HOH	0	-0.050	-0.036	35.549	0.003	0.003	0.000	0.000	0.000	0.000
415	A	499	HOH	0	-0.026	-0.025	37.099	0.002	0.002	0.000	0.000	0.000	0.000
416	A	500	HOH	0	-0.038	-0.018	8.686	-0.111	-0.111	0.000	0.000	0.000	0.000
417	A	501	HOH	0	-0.009	-0.012	38.491	0.001	0.001	0.000	0.000	0.000	0.000
418	A	502	HOH	0	-0.090	-0.065	36.227	0.001	0.001	0.000	0.000	0.000	0.000
419	A	503	HOH	0	-0.053	-0.044	23.308	0.000	0.000	0.000	0.000	0.000	0.000
420	A	504	HOH	0	0.002	-0.007	11.356	-0.120	-0.120	0.000	0.000	0.000	0.000
421	A	505	HOH	0	0.004	-0.007	32.057	0.004	0.004	0.000	0.000	0.000	0.000
422	A	506	HOH	0	-0.013	-0.037	16.178	-0.031	-0.031	0.000	0.000	0.000	0.000
423	A	507	HOH	0	0.006	-0.001	32.116	0.002	0.002	0.000	0.000	0.000	0.000
424	A	508	HOH	0	-0.059	-0.051	50.542	0.001	0.001	0.000	0.000	0.000	0.000
425	A	509	HOH	0	-0.033	-0.033	26.566	-0.008	-0.008	0.000	0.000	0.000	0.000
426	A	510	HOH	0	-0.012	-0.014	21.920	0.004	0.004	0.000	0.000	0.000	0.000
427	A	511	HOH	0	0.000	-0.011	48.824	0.000	0.000	0.000	0.000	0.000	0.000
428	A	512	HOH	0	-0.002	-0.013	28.804	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	513	HOH	0	-0.022	-0.021	22.934	0.014	0.014	0.000	0.000	0.000	0.000
430	A	514	HOH	0	0.003	-0.005	42.855	0.000	0.000	0.000	0.000	0.000	0.000
431	A	515	HOH	0	-0.004	-0.015	20.820	0.020	0.020	0.000	0.000	0.000	0.000
432	A	516	HOH	0	-0.022	-0.020	31.796	-0.007	-0.007	0.000	0.000	0.000	0.000
433	A	517	HOH	0	0.003	-0.013	31.443	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	518	HOH	0	-0.006	-0.002	35.151	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	519	HOH	0	-0.038	-0.031	12.962	0.018	0.018	0.000	0.000	0.000	0.000
436	A	520	HOH	0	-0.006	0.001	25.762	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	521	HOH	0	-0.006	-0.018	32.786	0.006	0.006	0.000	0.000	0.000	0.000
438	A	522	HOH	0	-0.024	-0.029	43.463	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	523	HOH	0	-0.035	-0.030	36.160	0.002	0.002	0.000	0.000	0.000	0.000
440	A	524	HOH	0	0.007	-0.001	16.293	0.028	0.028	0.000	0.000	0.000	0.000
441	A	525	HOH	0	-0.013	-0.019	33.579	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	526	HOH	0	0.006	-0.009	24.256	0.003	0.003	0.000	0.000	0.000	0.000
443	A	527	HOH	0	-0.037	-0.033	28.744	0.007	0.007	0.000	0.000	0.000	0.000
444	A	528	HOH	0	-0.022	-0.042	1.913	-10.386	-15.975	13.070	-4.682	-2.799	-0.001
445	A	529	HOH	0	0.002	-0.005	34.455	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	530	HOH	0	-0.012	-0.014	25.193	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	531	HOH	0	0.004	0.011	48.899	0.000	0.000	0.000	0.000	0.000	0.000
448	A	532	HOH	0	-0.061	-0.038	23.909	0.010	0.010	0.000	0.000	0.000	0.000
449	A	533	HOH	0	0.004	-0.014	45.299	0.002	0.002	0.000	0.000	0.000	0.000
450	A	534	HOH	0	-0.010	-0.010	19.400	0.007	0.007	0.000	0.000	0.000	0.000
451	A	535	HOH	0	-0.015	-0.028	35.917	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	536	HOH	0	-0.038	-0.033	55.330	0.000	0.000	0.000	0.000	0.000	0.000
453	A	537	HOH	0	0.010	-0.015	22.959	0.009	0.009	0.000	0.000	0.000	0.000
454	A	538	HOH	0	-0.004	-0.009	42.593	0.002	0.002	0.000	0.000	0.000	0.000
455	A	539	HOH	0	0.020	0.000	36.513	0.002	0.002	0.000	0.000	0.000	0.000
456	A	540	HOH	0	-0.034	-0.030	34.724	0.005	0.005	0.000	0.000	0.000	0.000
457	A	541	HOH	0	0.002	-0.006	34.712	-0.006	-0.006	0.000	0.000	0.000	0.000
458	A	542	HOH	0	0.011	0.001	11.436	-0.058	-0.058	0.000	0.000	0.000	0.000
459	A	543	HOH	0	-0.010	-0.009	33.833	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	544	HOH	0	-0.030	-0.022	20.408	0.009	0.009	0.000	0.000	0.000	0.000
461	A	545	HOH	0	-0.016	-0.019	24.967	0.000	0.000	0.000	0.000	0.000	0.000
462	A	546	HOH	0	-0.027	-0.018	30.825	0.004	0.004	0.000	0.000	0.000	0.000
463	A	547	HOH	0	0.020	0.012	22.155	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	548	HOH	0	-0.008	-0.006	13.816	-0.059	-0.059	0.000	0.000	0.000	0.000
465	A	549	HOH	0	0.023	0.005	41.618	0.000	0.000	0.000	0.000	0.000	0.000
466	A	550	HOH	0	0.006	-0.009	43.344	0.002	0.002	0.000	0.000	0.000	0.000
467	A	551	HOH	0	-0.004	0.002	11.983	-0.072	-0.072	0.000	0.000	0.000	0.000
468	A	552	HOH	0	0.007	0.000	46.976	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	553	HOH	0	-0.018	-0.023	26.800	0.013	0.013	0.000	0.000	0.000	0.000
470	A	554	HOH	0	-0.012	-0.017	6.026	-0.329	-0.329	0.000	0.000	0.000	0.000
471	A	555	HOH	0	-0.005	-0.013	52.960	0.000	0.000	0.000	0.000	0.000	0.000
472	A	556	HOH	0	0.016	-0.001	30.539	0.006	0.006	0.000	0.000	0.000	0.000
473	A	557	HOH	0	-0.003	-0.006	27.730	-0.008	-0.008	0.000	0.000	0.000	0.000
474	A	558	HOH	0	-0.014	-0.012	33.131	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	559	HOH	0	0.009	-0.003	21.417	0.012	0.012	0.000	0.000	0.000	0.000
476	A	560	HOH	0	0.006	-0.009	21.559	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	561	HOH	0	-0.031	-0.026	10.370	0.032	0.032	0.000	0.000	0.000	0.000
478	A	562	HOH	0	-0.016	-0.015	32.676	-0.005	-0.005	0.000	0.000	0.000	0.000
479	A	563	HOH	0	-0.005	-0.014	31.272	0.000	0.000	0.000	0.000	0.000	0.000
480	A	564	HOH	0	0.004	0.001	51.413	0.000	0.000	0.000	0.000	0.000	0.000
481	A	565	HOH	0	0.027	0.001	26.377	0.001	0.001	0.000	0.000	0.000	0.000
482	A	566	HOH	0	0.010	0.009	32.725	0.000	0.000	0.000	0.000	0.000	0.000
483	A	567	HOH	0	-0.043	-0.042	9.954	0.129	0.129	0.000	0.000	0.000	0.000
484	A	568	HOH	0	-0.063	-0.041	20.063	-0.023	-0.023	0.000	0.000	0.000	0.000
485	A	569	HOH	0	-0.021	-0.011	30.581	0.001	0.001	0.000	0.000	0.000	0.000
486	A	570	HOH	0	0.011	0.004	23.870	0.010	0.010	0.000	0.000	0.000	0.000
487	A	571	HOH	0	0.008	-0.002	18.229	0.011	0.011	0.000	0.000	0.000	0.000
488	A	572	HOH	0	0.012	0.008	50.440	0.000	0.000	0.000	0.000	0.000	0.000
489	A	573	HOH	0	-0.013	-0.008	51.301	0.000	0.000	0.000	0.000	0.000	0.000
490	A	574	HOH	0	0.017	0.003	18.789	0.038	0.038	0.000	0.000	0.000	0.000
491	A	575	HOH	0	0.015	-0.004	19.683	0.010	0.010	0.000	0.000	0.000	0.000
492	A	576	HOH	0	0.031	0.015	31.301	0.002	0.002	0.000	0.000	0.000	0.000
493	A	577	HOH	0	0.004	-0.006	45.192	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	578	HOH	0	-0.017	-0.021	45.698	0.002	0.002	0.000	0.000	0.000	0.000
495	A	579	HOH	0	-0.015	-0.022	50.748	0.001	0.001	0.000	0.000	0.000	0.000
496	A	580	HOH	0	-0.028	-0.020	37.474	0.005	0.005	0.000	0.000	0.000	0.000
497	A	581	HOH	0	0.013	-0.005	12.182	-0.071	-0.071	0.000	0.000	0.000	0.000
498	A	582	HOH	0	0.020	0.007	26.577	0.001	0.001	0.000	0.000	0.000	0.000
499	A	583	HOH	0	-0.021	-0.020	48.818	0.001	0.001	0.000	0.000	0.000	0.000
500	A	584	HOH	0	-0.001	-0.005	37.578	0.001	0.001	0.000	0.000	0.000	0.000
501	A	585	HOH	0	0.001	0.009	45.890	0.003	0.003	0.000	0.000	0.000	0.000
502	A	586	HOH	0	-0.027	-0.025	20.439	0.003	0.003	0.000	0.000	0.000	0.000
503	A	587	HOH	0	-0.016	-0.025	2.876	-0.621	-0.168	0.076	-0.282	-0.247	-0.002
504	A	588	HOH	0	0.002	0.002	17.482	0.009	0.009	0.000	0.000	0.000	0.000
505	A	589	HOH	0	-0.013	-0.017	6.303	-0.511	-0.511	0.000	0.000	0.000	0.000
506	A	590	HOH	0	-0.025	-0.023	19.990	0.026	0.026	0.000	0.000	0.000	0.000
507	A	591	HOH	0	0.006	-0.008	50.276	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	592	HOH	0	-0.001	-0.003	24.718	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	593	HOH	0	0.007	0.001	48.164	0.001	0.001	0.000	0.000	0.000	0.000
510	A	594	HOH	0	0.019	0.005	48.357	0.000	0.000	0.000	0.000	0.000	0.000
511	A	595	HOH	0	-0.028	-0.029	20.355	0.013	0.013	0.000	0.000	0.000	0.000
512	A	596	HOH	0	0.006	0.002	27.754	0.002	0.002	0.000	0.000	0.000	0.000
513	A	597	HOH	0	-0.043	-0.039	27.629	0.003	0.003	0.000	0.000	0.000	0.000
514	A	598	HOH	0	0.013	0.008	33.283	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	599	HOH	0	0.009	-0.009	33.257	-0.004	-0.004	0.000	0.000	0.000	0.000
516	A	600	HOH	0	-0.037	-0.031	17.399	-0.034	-0.034	0.000	0.000	0.000	0.000
517	A	601	HOH	0	0.017	0.007	28.908	0.010	0.010	0.000	0.000	0.000	0.000
518	A	602	HOH	0	-0.017	-0.005	30.526	-0.007	-0.007	0.000	0.000	0.000	0.000
519	A	603	HOH	0	0.005	-0.007	51.240	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	604	HOH	0	0.020	0.011	45.805	0.000	0.000	0.000	0.000	0.000	0.000
521	A	605	HOH	0	-0.004	-0.009	29.318	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	606	HOH	0	-0.022	-0.011	24.137	-0.006	-0.006	0.000	0.000	0.000	0.000
523	A	607	HOH	0	-0.037	-0.030	34.521	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	608	HOH	0	-0.035	-0.025	41.925	0.001	0.001	0.000	0.000	0.000	0.000
525	A	609	HOH	0	0.025	0.025	2.142	-8.156	-7.137	3.108	-2.116	-2.011	0.018
526	A	610	HOH	0	-0.013	-0.005	32.417	0.002	0.002	0.000	0.000	0.000	0.000
527	A	611	HOH	0	-0.025	-0.029	55.169	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	612	HOH	0	-0.033	-0.027	29.757	-0.003	-0.003	0.000	0.000	0.000	0.000
529	A	613	HOH	0	-0.035	-0.021	20.198	0.025	0.025	0.000	0.000	0.000	0.000
530	A	614	HOH	0	-0.027	-0.020	16.793	-0.025	-0.025	0.000	0.000	0.000	0.000
531	A	615	HOH	0	-0.055	-0.035	27.382	-0.006	-0.006	0.000	0.000	0.000	0.000
532	A	616	HOH	0	-0.019	-0.022	34.983	0.001	0.001	0.000	0.000	0.000	0.000
533	A	617	HOH	0	0.000	-0.012	39.611	0.003	0.003	0.000	0.000	0.000	0.000
534	A	618	HOH	0	-0.023	-0.022	27.999	-0.005	-0.005	0.000	0.000	0.000	0.000
535	A	619	HOH	0	-0.018	-0.008	53.203	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	620	HOH	0	-0.029	-0.031	23.211	0.007	0.007	0.000	0.000	0.000	0.000
537	A	621	HOH	0	-0.016	-0.008	52.585	0.000	0.000	0.000	0.000	0.000	0.000
538	A	622	HOH	0	0.006	0.001	35.398	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	623	HOH	0	-0.037	-0.023	37.681	0.004	0.004	0.000	0.000	0.000	0.000
540	A	624	HOH	0	0.004	0.001	17.123	0.019	0.019	0.000	0.000	0.000	0.000
541	A	625	HOH	0	0.010	0.002	56.665	0.000	0.000	0.000	0.000	0.000	0.000
542	A	626	HOH	0	0.032	0.011	23.900	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	627	HOH	0	0.039	0.025	29.985	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	628	HOH	0	0.005	-0.010	51.671	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	629	HOH	0	-0.019	-0.020	25.023	0.001	0.001	0.000	0.000	0.000	0.000
546	A	630	HOH	0	0.007	-0.002	19.188	0.011	0.011	0.000	0.000	0.000	0.000
547	A	631	HOH	0	0.006	0.010	44.793	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	632	HOH	0	0.032	0.033	35.234	0.000	0.000	0.000	0.000	0.000	0.000
549	A	633	HOH	0	0.012	0.002	49.546	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	634	HOH	0	0.006	0.007	30.143	0.001	0.001	0.000	0.000	0.000	0.000
551	A	635	HOH	0	-0.021	-0.015	44.851	0.001	0.001	0.000	0.000	0.000	0.000
552	A	636	HOH	0	0.000	-0.002	31.019	0.005	0.005	0.000	0.000	0.000	0.000
553	A	637	HOH	0	0.033	0.024	25.449	-0.002	-0.002	0.000	0.000	0.000	0.000
554	A	638	HOH	0	0.008	0.010	21.434	-0.016	-0.016	0.000	0.000	0.000	0.000
555	A	639	HOH	0	0.007	-0.001	56.158	0.000	0.000	0.000	0.000	0.000	0.000
556	A	640	HOH	0	-0.006	-0.010	33.387	0.003	0.003	0.000	0.000	0.000	0.000
557	A	641	HOH	0	-0.019	-0.025	32.067	0.004	0.004	0.000	0.000	0.000	0.000
558	A	642	HOH	0	-0.033	-0.029	25.269	0.000	0.000	0.000	0.000	0.000	0.000
559	A	643	HOH	0	-0.022	-0.015	30.767	0.002	0.002	0.000	0.000	0.000	0.000
560	A	644	HOH	0	0.025	0.022	30.301	-0.006	-0.006	0.000	0.000	0.000	0.000
561	A	645	HOH	0	-0.020	-0.017	35.783	-0.003	-0.003	0.000	0.000	0.000	0.000
562	A	646	HOH	0	-0.012	-0.002	51.392	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	647	HOH	0	-0.014	-0.014	21.504	0.013	0.013	0.000	0.000	0.000	0.000
564	A	648	HOH	0	-0.024	-0.022	25.968	-0.006	-0.006	0.000	0.000	0.000	0.000
565	A	649	HOH	0	0.012	0.004	18.707	0.001	0.001	0.000	0.000	0.000	0.000
566	A	650	HOH	0	-0.024	-0.021	32.679	-0.004	-0.004	0.000	0.000	0.000	0.000
567	A	651	HOH	0	0.008	0.004	38.397	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	652	HOH	0	0.010	0.006	26.797	0.003	0.003	0.000	0.000	0.000	0.000
569	A	653	HOH	0	-0.032	-0.032	32.779	0.001	0.001	0.000	0.000	0.000	0.000
570	A	654	HOH	0	0.008	0.010	34.662	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	655	HOH	0	-0.034	-0.026	41.435	0.003	0.003	0.000	0.000	0.000	0.000
572	A	656	HOH	0	-0.025	-0.023	32.746	0.003	0.003	0.000	0.000	0.000	0.000
573	A	657	HOH	0	0.014	0.008	25.554	0.001	0.001	0.000	0.000	0.000	0.000
574	A	658	HOH	0	0.014	0.004	15.934	-0.024	-0.024	0.000	0.000	0.000	0.000
575	C	101	HOH	0	-0.027	-0.021	47.881	0.000	0.000	0.000	0.000	0.000	0.000
576	C	102	HOH	0	-0.014	-0.019	44.281	-0.003	-0.003	0.000	0.000	0.000	0.000
577	C	103	HOH	0	0.000	-0.006	38.242	-0.003	-0.003	0.000	0.000	0.000	0.000
578	C	104	HOH	0	-0.012	-0.013	46.320	-0.001	-0.001	0.000	0.000	0.000	0.000
579	C	105	HOH	0	-0.039	-0.035	43.397	0.002	0.002	0.000	0.000	0.000	0.000
580	C	106	HOH	0	-0.012	-0.010	41.898	0.003	0.003	0.000	0.000	0.000	0.000
581	C	107	HOH	0	-0.037	-0.032	38.968	0.000	0.000	0.000	0.000	0.000	0.000
582	C	108	HOH	0	0.064	0.033	42.843	-0.001	-0.001	0.000	0.000	0.000	0.000
583	C	109	HOH	0	-0.041	-0.036	43.237	0.000	0.000	0.000	0.000	0.000	0.000
584	C	110	HOH	0	-0.050	-0.027	47.627	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:1:SER)