FMO DATABASE

FMODB ID: J33K9

Calculation Name: 7DVW-AC-Xray89

Preferred Name:
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Target Type:
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Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7DVW

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	599
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5815902.921536
FMO2-HF: Nuclear repulsion	5669343.372399
FMO2-HF: Total energy	-146559.549137
FMO2-MP2: Total energy	-146968.059483

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.
-16.801	-21.74	22.898	-10.44	-7.524	-0.032

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 : 0.014 / q_NPA : 0.017

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	0.026	0.016	3.823	-0.467	2.008	-0.015	-1.416	-1.045	0.008
4	A	4	ARG	1	0.904	0.949	6.697	2.262	2.262	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.887	0.951	10.007	0.654	0.654	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.017	0.004	8.053	0.030	0.030	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.035	0.022	12.990	0.132	0.132	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.013	15.148	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.003	-0.007	15.774	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.032	-0.008	18.365	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.025	21.871	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.862	0.928	22.236	0.189	0.189	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.030	0.032	24.835	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.728	-0.807	23.761	-0.311	-0.311	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.052	-0.008	27.866	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.032	-0.016	30.241	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.036	0.020	29.974	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.003	0.011	32.852	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.006	-0.004	36.466	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.013	38.902	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.016	-0.015	41.740	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.035	-0.003	44.888	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.018	0.028	47.877	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.014	48.481	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.016	0.015	43.821	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.019	0.015	40.494	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.005	-0.001	38.365	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.035	-0.017	34.308	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.037	0.007	36.380	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.019	-0.001	30.811	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.028	-0.019	34.629	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.017	0.006	31.683	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.737	-0.849	35.700	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.783	-0.830	38.305	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.025	-0.006	39.830	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.010	38.341	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.000	-0.004	36.445	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.002	-0.006	37.278	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.060	0.030	37.293	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.851	0.900	39.918	0.065	0.065	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.014	0.000	42.219	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.005	0.004	42.661	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.028	-0.010	44.318	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.099	-0.024	46.964	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.008	-0.013	47.798	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.010	-0.040	47.885	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.820	-0.880	49.070	-0.078	-0.078	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.809	-0.874	50.582	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.026	-0.008	44.279	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.010	0.009	48.816	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.027	-0.019	51.173	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.052	48.312	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.029	0.009	51.394	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.053	-0.024	45.660	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.868	-0.890	50.555	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.811	-0.883	52.799	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.032	-0.018	51.018	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.001	0.001	48.761	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.025	0.002	52.239	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.742	0.858	55.570	0.049	0.049	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.814	0.918	51.122	0.066	0.066	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.017	-0.016	54.219	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.014	-0.002	51.032	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.056	0.042	50.605	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.075	-0.013	51.929	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.068	0.048	46.327	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	0.012	46.021	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.011	0.004	40.982	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.006	-0.001	40.699	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.047	0.019	37.918	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	0.017	37.299	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.042	-0.022	37.944	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.003	0.001	41.143	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.031	0.020	42.399	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.002	0.007	40.181	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.883	0.942	44.801	0.059	0.059	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.012	45.696	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.064	-0.040	47.997	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.034	0.029	48.712	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.021	0.026	47.309	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.003	0.013	46.587	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.013	0.031	45.495	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.019	0.025	40.759	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	0.012	41.152	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.001	0.012	40.462	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.004	0.010	37.635	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.032	-0.021	41.013	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.840	0.914	40.911	0.049	0.049	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	0.009	42.544	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.945	0.996	43.215	0.046	0.046	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.026	0.010	41.982	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.812	-0.896	45.230	-0.065	-0.065	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.010	41.633	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.052	0.016	39.996	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.004	-0.007	33.708	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.004	0.009	36.230	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.892	0.949	31.110	0.151	0.151	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.001	0.027	31.128	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.006	0.019	27.688	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.943	0.970	25.833	0.047	0.047	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.037	-0.026	28.268	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.921	0.965	27.510	0.031	0.031	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.007	0.017	30.065	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.038	0.028	28.046	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.793	0.905	30.464	0.042	0.042	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.002	0.015	25.849	0.014	0.014	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.047	27.493	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.007	0.010	26.963	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.057	0.037	24.014	0.020	0.020	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.035	-0.010	22.200	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.009	-0.019	17.981	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.006	0.011	21.057	0.025	0.025	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.010	18.878	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.016	21.094	0.042	0.042	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.005	23.274	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.059	0.047	25.367	0.030	0.030	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.064	-0.017	27.705	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.010	0.001	30.018	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.021	0.016	34.004	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.044	34.752	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.018	-0.015	32.425	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.026	-0.029	27.204	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.017	0.014	27.769	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.038	0.018	23.629	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	-0.006	18.942	0.033	0.033	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.018	0.031	19.234	-0.064	-0.064	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.031	0.012	16.432	0.035	0.035	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.085	-0.024	19.152	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.058	0.025	21.088	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.007	0.033	22.772	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.741	0.839	22.949	0.153	0.153	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.007	0.013	26.458	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.016	0.017	29.537	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.006	-0.007	30.880	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.003	0.003	30.817	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	-0.001	26.455	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.927	0.968	24.644	0.191	0.191	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.027	25.126	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.001	-0.001	26.027	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.012	-0.007	27.768	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.045	0.035	30.888	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.089	0.036	33.957	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.017	0.013	36.463	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.001	0.003	32.033	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.055	0.003	33.325	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.085	0.028	34.976	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.071	-0.030	29.427	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.011	-0.011	27.972	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.035	-0.025	25.536	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.036	21.251	0.024	0.024	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.047	0.021	20.515	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.041	-0.015	19.762	0.016	0.016	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.736	-0.825	19.528	-0.062	-0.062	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.002	0.003	18.567	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.891	-0.948	21.423	-0.105	-0.105	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.017	0.005	23.393	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.012	0.018	24.197	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.005	-0.004	24.874	0.021	0.021	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.019	-0.004	25.986	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.022	0.008	25.362	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.014	0.025	28.113	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.013	0.027	29.976	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.016	-0.012	31.222	0.011	0.011	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.007	-0.019	33.043	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.047	-0.016	35.746	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.766	-0.862	34.119	-0.184	-0.184	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.013	0.019	35.229	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.041	0.014	36.722	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.059	-0.026	33.932	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.044	0.031	33.063	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.063	0.007	29.788	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.061	-0.048	30.280	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.044	0.021	31.950	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.035	0.005	33.707	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.006	34.428	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.720	-0.843	32.685	-0.074	-0.074	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.001	-0.012	31.101	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.821	-0.822	34.629	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.028	0.017	37.122	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.010	-0.020	37.713	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.040	0.001	36.551	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.050	0.001	30.621	0.013	0.013	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.053	0.026	34.690	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.030	0.007	36.408	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.048	-0.013	34.913	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.029	0.019	40.113	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.761	41.696	-0.078	-0.078	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.844	0.906	43.161	0.060	0.060	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.041	-0.010	44.523	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.004	-0.017	45.584	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.000	0.010	44.921	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.096	0.064	41.135	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.002	0.000	39.286	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.015	0.020	34.226	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.039	0.033	36.272	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.014	0.021	34.762	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.717	-0.834	28.318	-0.100	-0.100	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.035	-0.001	29.177	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.000	0.006	23.083	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.036	-0.002	22.240	0.023	0.023	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.031	21.785	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.030	0.011	20.482	0.021	0.021	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.001	0.010	18.195	0.068	0.068	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.014	0.010	16.868	0.007	0.007	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.005	16.698	0.035	0.035	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.020	14.903	0.085	0.085	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.011	-0.017	12.034	0.183	0.183	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	0.001	11.912	0.066	0.066	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.008	-0.022	12.448	0.114	0.114	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.014	8.517	0.307	0.307	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	0.002	7.570	0.566	0.566	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.055	0.035	7.980	0.457	0.457	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.023	0.004	5.805	0.466	0.466	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.044	-0.031	3.329	0.769	1.854	0.129	-0.536	-0.679	-0.002
215	A	215	GLY	0	0.032	0.025	4.173	1.222	1.388	0.000	-0.019	-0.147	0.000
216	A	216	ASP	-1	-0.865	-0.884	6.835	-0.218	-0.218	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.913	0.913	9.287	-0.903	-0.903	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.065	-0.024	12.488	-0.081	-0.081	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.011	-0.002	11.823	-0.065	-0.065	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.024	0.015	14.710	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.004	-0.006	18.152	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.955	0.989	21.757	-0.169	-0.169	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.016	0.007	24.338	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	-0.001	24.787	0.016	0.016	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.043	-0.032	26.400	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.021	-0.002	28.872	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.049	0.021	27.799	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.027	0.011	30.223	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.789	-0.847	32.123	0.094	0.094	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.009	0.000	24.702	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.013	0.010	29.504	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.001	0.011	31.109	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.031	-0.008	28.618	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	0.001	28.162	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	0.000	29.343	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.856	0.942	32.072	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.029	-0.021	27.769	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.036	-0.018	28.692	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	0.013	21.660	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.697	-0.750	26.876	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.001	0.021	27.926	0.012	0.012	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.016	0.024	23.606	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	0.003	27.481	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.064	0.028	27.379	0.010	0.010	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.854	-0.915	27.443	0.119	0.119	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.034	0.025	23.852	0.021	0.021	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.019	-0.006	22.871	0.024	0.024	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.791	-0.852	22.997	0.227	0.227	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.003	0.017	20.288	0.032	0.032	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.023	0.002	17.606	0.026	0.026	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.029	0.033	18.613	0.059	0.059	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.015	0.007	16.847	0.057	0.057	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.054	0.034	12.089	0.100	0.100	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.054	-0.028	14.823	0.107	0.107	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.011	17.516	0.040	0.040	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.003	0.027	9.090	-0.239	-0.239	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.009	-0.019	11.589	0.117	0.117	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.041	0.048	14.114	0.015	0.015	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.033	0.000	14.945	-0.057	-0.057	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.025	0.039	18.498	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.031	20.383	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.034	-0.019	21.691	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.760	-0.832	21.725	0.305	0.305	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.004	0.026	15.025	-0.029	-0.029	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.075	-0.037	20.120	-0.043	-0.043	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.009	0.010	23.221	-0.031	-0.031	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.016	-0.008	18.791	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.031	0.009	20.098	-0.034	-0.034	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.863	0.925	21.591	-0.155	-0.155	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.826	-0.866	22.814	0.146	0.146	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.010	0.005	17.573	-0.027	-0.027	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.038	0.001	22.065	-0.032	-0.032	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.037	0.003	24.911	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.007	0.011	24.330	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.002	0.019	23.305	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.000	-0.002	16.519	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.051	-0.027	19.901	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.047	0.021	20.480	0.009	0.009	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.857	0.949	15.732	-0.068	-0.068	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.009	-0.005	12.914	-0.050	-0.050	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.001	0.011	11.347	0.074	0.074	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.013	-0.001	6.612	-0.143	-0.143	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.009	0.004	9.051	-0.209	-0.209	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.043	-0.038	10.992	0.023	0.023	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	-0.006	14.263	0.066	0.066	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.042	-0.019	17.258	0.052	0.052	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	-0.006	16.916	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.787	-0.818	14.352	-0.416	-0.416	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.722	-0.799	17.348	-0.095	-0.095	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.755	-0.822	17.855	-0.233	-0.233	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.018	0.000	12.145	-0.068	-0.068	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.017	-0.012	15.737	0.081	0.081	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	0.001	15.180	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.020	14.725	0.053	0.053	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.719	-0.801	13.852	-0.179	-0.179	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.011	0.001	9.816	-0.103	-0.103	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.024	0.023	9.796	0.082	0.082	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.849	0.946	10.909	0.487	0.487	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.055	-0.035	6.838	-0.538	-0.538	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.044	-0.006	5.525	-0.443	-0.443	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.084	0.047	5.020	-0.851	-0.851	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.054	0.036	6.645	-0.279	-0.279	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.058	-0.025	8.525	-0.368	-0.368	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.029	-0.007	7.489	0.927	0.927	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.035	-0.003	4.487	-0.596	-0.430	-0.001	-0.012	-0.153	0.000
306	A	306	GLN	-1	-0.908	-0.945	7.531	1.285	1.285	0.000	0.000	0.000	0.000
307	C	0	ACE	0	0.027	0.005	42.554	0.001	0.001	0.000	0.000	0.000	0.000
308	C	1	SER	0	-0.062	-0.044	42.240	-0.005	-0.005	0.000	0.000	0.000	0.000
309	C	2	GLY	0	0.007	0.021	44.320	0.005	0.005	0.000	0.000	0.000	0.000
310	C	3	VAL	0	-0.026	-0.014	40.433	-0.003	-0.003	0.000	0.000	0.000	0.000
311	C	4	THR	0	-0.003	0.003	38.914	0.004	0.004	0.000	0.000	0.000	0.000
312	C	5	PHE	0	0.040	0.012	38.924	-0.005	-0.005	0.000	0.000	0.000	0.000
313	C	6	GLN	0	0.005	0.013	34.301	-0.001	-0.001	0.000	0.000	0.000	0.000
314	C	7	SER	0	-0.001	0.009	37.695	-0.008	-0.008	0.000	0.000	0.000	0.000
315	C	8	ALA	0	0.005	-0.012	39.578	-0.005	-0.005	0.000	0.000	0.000	0.000
316	C	9	VAL	0	-0.002	-0.003	41.400	0.007	0.007	0.000	0.000	0.000	0.000
317	C	10	NME	0	-0.027	-0.004	44.361	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	501	HOH	0	-0.015	-0.035	28.497	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	502	HOH	0	-0.004	-0.008	48.949	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	503	HOH	0	-0.016	-0.044	17.185	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	504	HOH	0	-0.026	-0.030	11.598	-0.086	-0.086	0.000	0.000	0.000	0.000
322	A	505	HOH	0	-0.024	-0.036	19.506	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	506	HOH	0	-0.032	-0.029	26.087	0.006	0.006	0.000	0.000	0.000	0.000
324	A	507	HOH	0	-0.014	-0.024	46.351	0.001	0.001	0.000	0.000	0.000	0.000
325	A	508	HOH	0	-0.024	-0.033	21.676	0.016	0.016	0.000	0.000	0.000	0.000
326	A	509	HOH	0	-0.039	-0.049	32.168	0.004	0.004	0.000	0.000	0.000	0.000
327	A	510	HOH	0	-0.051	-0.048	7.786	-0.174	-0.174	0.000	0.000	0.000	0.000
328	A	511	HOH	0	-0.037	-0.034	20.193	-0.022	-0.022	0.000	0.000	0.000	0.000
329	A	512	HOH	0	-0.047	-0.042	27.755	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	513	HOH	0	0.010	0.002	28.237	0.000	0.000	0.000	0.000	0.000	0.000
331	A	514	HOH	0	-0.005	-0.010	37.394	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	515	HOH	0	-0.036	-0.039	24.106	0.005	0.005	0.000	0.000	0.000	0.000
333	A	516	HOH	0	-0.043	-0.041	11.539	0.017	0.017	0.000	0.000	0.000	0.000
334	A	517	HOH	0	-0.001	-0.004	56.515	0.000	0.000	0.000	0.000	0.000	0.000
335	A	518	HOH	0	0.009	-0.005	37.319	0.000	0.000	0.000	0.000	0.000	0.000
336	A	519	HOH	0	-0.017	-0.023	40.515	0.001	0.001	0.000	0.000	0.000	0.000
337	A	520	HOH	0	-0.031	-0.025	24.262	0.005	0.005	0.000	0.000	0.000	0.000
338	A	521	HOH	0	0.004	0.000	46.766	0.001	0.001	0.000	0.000	0.000	0.000
339	A	522	HOH	0	-0.013	-0.024	28.567	0.007	0.007	0.000	0.000	0.000	0.000
340	A	523	HOH	0	-0.033	-0.028	15.685	-0.027	-0.027	0.000	0.000	0.000	0.000
341	A	524	HOH	0	-0.048	-0.038	50.469	0.001	0.001	0.000	0.000	0.000	0.000
342	A	525	HOH	0	-0.056	-0.044	23.893	0.003	0.003	0.000	0.000	0.000	0.000
343	A	526	HOH	0	-0.046	-0.032	13.176	0.050	0.050	0.000	0.000	0.000	0.000
344	A	527	HOH	0	0.012	0.007	32.982	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	528	HOH	0	-0.009	-0.008	18.376	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	529	HOH	0	-0.008	-0.025	26.111	0.006	0.006	0.000	0.000	0.000	0.000
347	A	530	HOH	0	0.006	-0.002	20.303	0.016	0.016	0.000	0.000	0.000	0.000
348	A	531	HOH	0	-0.019	-0.012	18.331	-0.024	-0.024	0.000	0.000	0.000	0.000
349	A	532	HOH	0	0.022	0.014	40.719	0.001	0.001	0.000	0.000	0.000	0.000
350	A	533	HOH	0	-0.021	-0.020	37.927	0.001	0.001	0.000	0.000	0.000	0.000
351	A	534	HOH	0	0.006	0.000	11.129	-0.101	-0.101	0.000	0.000	0.000	0.000
352	A	535	HOH	0	-0.034	-0.032	47.947	0.002	0.002	0.000	0.000	0.000	0.000
353	A	536	HOH	0	0.007	-0.004	37.954	0.001	0.001	0.000	0.000	0.000	0.000
354	A	537	HOH	0	0.043	0.017	29.098	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	538	HOH	0	-0.013	-0.023	50.831	0.001	0.001	0.000	0.000	0.000	0.000
356	A	539	HOH	0	-0.046	-0.043	26.086	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	540	HOH	0	-0.012	-0.012	29.182	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	541	HOH	0	-0.005	-0.011	53.104	0.000	0.000	0.000	0.000	0.000	0.000
359	A	542	HOH	0	-0.014	-0.018	37.043	0.002	0.002	0.000	0.000	0.000	0.000
360	A	543	HOH	0	-0.013	-0.019	7.073	0.020	0.020	0.000	0.000	0.000	0.000
361	A	544	HOH	0	-0.024	-0.018	24.935	0.001	0.001	0.000	0.000	0.000	0.000
362	A	545	HOH	0	0.003	-0.006	44.564	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	546	HOH	0	0.006	0.003	28.507	0.000	0.000	0.000	0.000	0.000	0.000
364	A	547	HOH	0	-0.007	-0.017	49.882	0.001	0.001	0.000	0.000	0.000	0.000
365	A	548	HOH	0	-0.024	-0.036	31.217	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	549	HOH	0	-0.023	-0.010	35.391	0.002	0.002	0.000	0.000	0.000	0.000
367	A	550	HOH	0	0.031	0.004	53.309	0.001	0.001	0.000	0.000	0.000	0.000
368	A	551	HOH	0	-0.032	-0.019	34.229	0.000	0.000	0.000	0.000	0.000	0.000
369	A	552	HOH	0	-0.009	-0.011	30.840	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	553	HOH	0	-0.020	-0.025	28.957	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	554	HOH	0	-0.012	-0.020	43.377	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	555	HOH	0	-0.036	-0.034	35.209	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	556	HOH	0	-0.009	0.000	27.604	0.003	0.003	0.000	0.000	0.000	0.000
374	A	557	HOH	0	-0.032	-0.026	26.992	0.005	0.005	0.000	0.000	0.000	0.000
375	A	558	HOH	0	-0.030	-0.028	23.123	0.016	0.016	0.000	0.000	0.000	0.000
376	A	559	HOH	0	0.050	0.029	23.073	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	560	HOH	0	-0.004	-0.012	26.625	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	561	HOH	0	-0.031	-0.033	28.294	0.006	0.006	0.000	0.000	0.000	0.000
379	A	562	HOH	0	-0.027	-0.033	15.978	-0.037	-0.037	0.000	0.000	0.000	0.000
380	A	563	HOH	0	-0.016	-0.023	22.375	0.012	0.012	0.000	0.000	0.000	0.000
381	A	564	HOH	0	0.015	0.010	32.186	0.002	0.002	0.000	0.000	0.000	0.000
382	A	565	HOH	0	0.012	0.005	16.333	-0.024	-0.024	0.000	0.000	0.000	0.000
383	A	566	HOH	0	-0.049	-0.048	32.365	0.000	0.000	0.000	0.000	0.000	0.000
384	A	567	HOH	0	-0.035	-0.045	23.932	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	568	HOH	0	-0.036	-0.035	23.247	0.000	0.000	0.000	0.000	0.000	0.000
386	A	569	HOH	0	-0.023	-0.020	41.914	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	570	HOH	0	0.018	0.015	36.919	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	571	HOH	0	-0.014	-0.012	9.467	-0.221	-0.221	0.000	0.000	0.000	0.000
389	A	572	HOH	0	-0.014	-0.013	30.781	0.004	0.004	0.000	0.000	0.000	0.000
390	A	573	HOH	0	-0.040	-0.024	9.409	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	574	HOH	0	0.009	-0.001	11.775	-0.111	-0.111	0.000	0.000	0.000	0.000
392	A	575	HOH	0	-0.043	-0.031	4.882	0.727	0.763	-0.001	-0.002	-0.034	0.000
393	A	576	HOH	0	0.002	-0.004	10.351	-0.083	-0.083	0.000	0.000	0.000	0.000
394	A	577	HOH	0	-0.033	-0.027	50.874	0.000	0.000	0.000	0.000	0.000	0.000
395	A	578	HOH	0	-0.002	-0.005	33.292	0.003	0.003	0.000	0.000	0.000	0.000
396	A	579	HOH	0	-0.055	-0.044	39.809	0.002	0.002	0.000	0.000	0.000	0.000
397	A	580	HOH	0	-0.003	-0.013	6.078	-0.280	-0.280	0.000	0.000	0.000	0.000
398	A	581	HOH	0	0.023	0.010	32.039	0.003	0.003	0.000	0.000	0.000	0.000
399	A	582	HOH	0	-0.001	-0.004	50.978	0.000	0.000	0.000	0.000	0.000	0.000
400	A	583	HOH	0	-0.019	-0.007	25.691	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	584	HOH	0	0.003	0.004	17.953	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	585	HOH	0	-0.020	-0.022	20.776	0.010	0.010	0.000	0.000	0.000	0.000
403	A	586	HOH	0	0.005	-0.014	31.681	0.000	0.000	0.000	0.000	0.000	0.000
404	A	587	HOH	0	0.017	0.012	34.860	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	588	HOH	0	-0.023	-0.011	36.035	0.000	0.000	0.000	0.000	0.000	0.000
406	A	589	HOH	0	-0.021	-0.031	33.340	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	590	HOH	0	-0.063	-0.042	26.713	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	591	HOH	0	0.018	0.011	48.444	0.002	0.002	0.000	0.000	0.000	0.000
409	A	592	HOH	0	-0.005	-0.021	31.651	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	593	HOH	0	-0.029	-0.027	28.707	0.005	0.005	0.000	0.000	0.000	0.000
411	A	594	HOH	0	-0.011	-0.018	36.914	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	595	HOH	0	-0.022	-0.020	25.576	0.000	0.000	0.000	0.000	0.000	0.000
413	A	596	HOH	0	-0.022	-0.021	46.689	0.002	0.002	0.000	0.000	0.000	0.000
414	A	597	HOH	0	-0.031	-0.038	22.467	0.002	0.002	0.000	0.000	0.000	0.000
415	A	598	HOH	0	-0.025	-0.027	23.074	0.010	0.010	0.000	0.000	0.000	0.000
416	A	599	HOH	0	0.010	0.005	27.817	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	600	HOH	0	-0.046	-0.048	28.696	-0.007	-0.007	0.000	0.000	0.000	0.000
418	A	601	HOH	0	-0.026	-0.037	17.054	0.027	0.027	0.000	0.000	0.000	0.000
419	A	602	HOH	0	-0.016	-0.019	21.499	0.008	0.008	0.000	0.000	0.000	0.000
420	A	603	HOH	0	-0.012	-0.015	35.804	0.001	0.001	0.000	0.000	0.000	0.000
421	A	604	HOH	0	0.025	0.024	14.563	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	605	HOH	0	0.010	0.001	2.836	-0.648	0.530	0.658	-0.876	-0.961	-0.010
423	A	606	HOH	0	-0.001	-0.023	36.251	0.001	0.001	0.000	0.000	0.000	0.000
424	A	607	HOH	0	-0.050	-0.060	45.751	0.001	0.001	0.000	0.000	0.000	0.000
425	A	608	HOH	0	-0.013	-0.011	31.038	0.003	0.003	0.000	0.000	0.000	0.000
426	A	609	HOH	0	-0.002	-0.011	20.979	0.019	0.019	0.000	0.000	0.000	0.000
427	A	610	HOH	0	0.001	-0.005	29.277	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	611	HOH	0	-0.018	-0.040	16.260	-0.026	-0.026	0.000	0.000	0.000	0.000
429	A	612	HOH	0	-0.040	-0.042	1.907	-8.955	-14.901	11.525	-3.489	-2.091	0.010
430	A	613	HOH	0	-0.037	-0.031	26.440	0.006	0.006	0.000	0.000	0.000	0.000
431	A	614	HOH	0	0.005	0.002	31.048	0.002	0.002	0.000	0.000	0.000	0.000
432	A	615	HOH	0	0.007	-0.004	41.238	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	616	HOH	0	0.005	-0.032	43.340	0.001	0.001	0.000	0.000	0.000	0.000
434	A	617	HOH	0	-0.016	-0.017	53.510	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	618	HOH	0	0.035	0.017	54.723	0.000	0.000	0.000	0.000	0.000	0.000
436	A	619	HOH	0	-0.017	-0.019	28.767	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	620	HOH	0	-0.045	-0.036	18.170	-0.019	-0.019	0.000	0.000	0.000	0.000
438	A	621	HOH	0	-0.001	-0.025	35.984	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	622	HOH	0	0.001	0.000	38.108	0.002	0.002	0.000	0.000	0.000	0.000
440	A	623	HOH	0	-0.033	-0.032	40.933	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	624	HOH	0	-0.003	0.001	48.093	0.000	0.000	0.000	0.000	0.000	0.000
442	A	625	HOH	0	0.017	0.011	31.104	0.003	0.003	0.000	0.000	0.000	0.000
443	A	626	HOH	0	-0.001	-0.011	20.324	0.006	0.006	0.000	0.000	0.000	0.000
444	A	627	HOH	0	0.018	0.014	49.512	0.000	0.000	0.000	0.000	0.000	0.000
445	A	628	HOH	0	0.004	0.004	1.814	-8.456	-13.736	10.402	-3.318	-1.804	-0.035
446	A	629	HOH	0	-0.024	-0.023	36.082	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	630	HOH	0	0.025	0.010	46.955	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	631	HOH	0	-0.025	-0.013	27.639	-0.005	-0.005	0.000	0.000	0.000	0.000
449	A	632	HOH	0	-0.029	-0.020	25.167	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	633	HOH	0	-0.042	-0.033	36.396	0.003	0.003	0.000	0.000	0.000	0.000
451	A	634	HOH	0	0.009	0.003	35.694	0.000	0.000	0.000	0.000	0.000	0.000
452	A	635	HOH	0	-0.012	-0.027	39.352	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	636	HOH	0	-0.030	-0.025	32.629	0.003	0.003	0.000	0.000	0.000	0.000
454	A	637	HOH	0	-0.016	-0.016	12.824	-0.101	-0.101	0.000	0.000	0.000	0.000
455	A	638	HOH	0	0.014	0.005	40.115	0.001	0.001	0.000	0.000	0.000	0.000
456	A	639	HOH	0	-0.008	-0.016	24.514	-0.007	-0.007	0.000	0.000	0.000	0.000
457	A	640	HOH	0	0.010	0.006	34.095	0.001	0.001	0.000	0.000	0.000	0.000
458	A	641	HOH	0	0.033	0.019	33.454	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	642	HOH	0	-0.009	-0.005	52.846	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	643	HOH	0	-0.001	-0.008	13.884	-0.034	-0.034	0.000	0.000	0.000	0.000
461	A	644	HOH	0	0.007	-0.003	26.998	0.000	0.000	0.000	0.000	0.000	0.000
462	A	645	HOH	0	0.017	0.010	3.469	-2.204	-1.785	0.007	-0.251	-0.174	0.000
463	A	646	HOH	0	0.012	0.009	52.481	0.000	0.000	0.000	0.000	0.000	0.000
464	A	647	HOH	0	-0.021	-0.022	26.672	-0.009	-0.009	0.000	0.000	0.000	0.000
465	A	648	HOH	0	-0.009	-0.010	25.170	-0.006	-0.006	0.000	0.000	0.000	0.000
466	A	649	HOH	0	-0.030	-0.034	49.987	0.000	0.000	0.000	0.000	0.000	0.000
467	A	650	HOH	0	0.000	-0.004	32.857	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	651	HOH	0	-0.004	-0.008	10.978	0.041	0.041	0.000	0.000	0.000	0.000
469	A	652	HOH	0	-0.050	-0.048	45.995	0.000	0.000	0.000	0.000	0.000	0.000
470	A	653	HOH	0	0.020	0.007	18.868	-0.004	-0.004	0.000	0.000	0.000	0.000
471	A	654	HOH	0	0.012	0.010	49.928	0.000	0.000	0.000	0.000	0.000	0.000
472	A	655	HOH	0	-0.026	-0.023	16.115	0.041	0.041	0.000	0.000	0.000	0.000
473	A	656	HOH	0	-0.005	-0.007	27.776	-0.006	-0.006	0.000	0.000	0.000	0.000
474	A	657	HOH	0	-0.018	-0.026	21.630	-0.011	-0.011	0.000	0.000	0.000	0.000
475	A	658	HOH	0	-0.001	-0.004	42.737	0.000	0.000	0.000	0.000	0.000	0.000
476	A	659	HOH	0	-0.035	-0.034	31.457	0.002	0.002	0.000	0.000	0.000	0.000
477	A	660	HOH	0	-0.030	-0.031	23.041	-0.010	-0.010	0.000	0.000	0.000	0.000
478	A	661	HOH	0	-0.048	-0.035	42.639	0.001	0.001	0.000	0.000	0.000	0.000
479	A	662	HOH	0	-0.032	-0.020	8.586	0.028	0.028	0.000	0.000	0.000	0.000
480	A	663	HOH	0	-0.020	-0.022	29.320	0.005	0.005	0.000	0.000	0.000	0.000
481	A	664	HOH	0	0.004	-0.002	41.883	0.001	0.001	0.000	0.000	0.000	0.000
482	A	665	HOH	0	0.001	0.010	11.970	-0.051	-0.051	0.000	0.000	0.000	0.000
483	A	666	HOH	0	-0.014	-0.028	50.504	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	667	HOH	0	0.002	0.008	27.735	0.002	0.002	0.000	0.000	0.000	0.000
485	A	668	HOH	0	-0.011	-0.019	25.068	0.002	0.002	0.000	0.000	0.000	0.000
486	A	669	HOH	0	0.026	0.006	2.678	-0.255	0.507	0.194	-0.521	-0.436	-0.003
487	A	670	HOH	0	-0.006	-0.023	45.637	0.002	0.002	0.000	0.000	0.000	0.000
488	A	671	HOH	0	-0.053	-0.033	33.375	0.003	0.003	0.000	0.000	0.000	0.000
489	A	672	HOH	0	-0.018	-0.019	30.518	0.000	0.000	0.000	0.000	0.000	0.000
490	A	673	HOH	0	-0.002	-0.008	52.139	0.000	0.000	0.000	0.000	0.000	0.000
491	A	674	HOH	0	-0.023	-0.015	34.274	0.000	0.000	0.000	0.000	0.000	0.000
492	A	675	HOH	0	0.023	0.019	49.480	0.002	0.002	0.000	0.000	0.000	0.000
493	A	676	HOH	0	0.005	-0.007	32.108	0.003	0.003	0.000	0.000	0.000	0.000
494	A	677	HOH	0	-0.034	-0.034	32.516	0.003	0.003	0.000	0.000	0.000	0.000
495	A	678	HOH	0	0.019	0.007	45.260	0.000	0.000	0.000	0.000	0.000	0.000
496	A	679	HOH	0	0.000	-0.010	34.826	0.005	0.005	0.000	0.000	0.000	0.000
497	A	680	HOH	0	-0.014	-0.003	33.184	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	681	HOH	0	0.041	0.012	26.292	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	682	HOH	0	0.036	0.019	31.119	0.002	0.002	0.000	0.000	0.000	0.000
500	A	683	HOH	0	-0.006	-0.010	32.074	0.002	0.002	0.000	0.000	0.000	0.000
501	A	684	HOH	0	0.028	0.009	31.274	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	685	HOH	0	-0.020	-0.019	32.081	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	686	HOH	0	0.019	0.003	23.183	-0.005	-0.005	0.000	0.000	0.000	0.000
504	A	687	HOH	0	-0.033	-0.034	39.300	0.001	0.001	0.000	0.000	0.000	0.000
505	A	688	HOH	0	0.004	0.009	45.515	0.002	0.002	0.000	0.000	0.000	0.000
506	A	689	HOH	0	-0.021	-0.019	20.059	-0.011	-0.011	0.000	0.000	0.000	0.000
507	A	690	HOH	0	0.020	0.005	19.747	0.016	0.016	0.000	0.000	0.000	0.000
508	A	691	HOH	0	-0.003	-0.012	20.098	-0.021	-0.021	0.000	0.000	0.000	0.000
509	A	692	HOH	0	-0.006	-0.003	24.724	0.000	0.000	0.000	0.000	0.000	0.000
510	A	693	HOH	0	0.057	0.035	17.763	-0.012	-0.012	0.000	0.000	0.000	0.000
511	A	694	HOH	0	-0.024	-0.016	32.485	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	695	HOH	0	0.004	-0.001	51.420	0.001	0.001	0.000	0.000	0.000	0.000
513	A	696	HOH	0	-0.028	-0.024	19.847	0.025	0.025	0.000	0.000	0.000	0.000
514	A	697	HOH	0	-0.003	0.002	12.469	0.046	0.046	0.000	0.000	0.000	0.000
515	A	698	HOH	0	0.006	-0.002	46.193	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	699	HOH	0	-0.015	-0.003	25.057	0.006	0.006	0.000	0.000	0.000	0.000
517	A	700	HOH	0	-0.028	-0.029	33.741	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	701	HOH	0	0.003	0.001	20.340	-0.021	-0.021	0.000	0.000	0.000	0.000
519	A	702	HOH	0	0.002	0.003	49.367	0.000	0.000	0.000	0.000	0.000	0.000
520	A	703	HOH	0	0.008	0.002	4.842	-0.204	-0.204	0.000	0.000	0.000	0.000
521	A	704	HOH	0	-0.013	-0.013	50.423	0.001	0.001	0.000	0.000	0.000	0.000
522	A	705	HOH	0	0.023	0.010	39.168	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	706	HOH	0	-0.003	-0.015	31.469	-0.005	-0.005	0.000	0.000	0.000	0.000
524	A	707	HOH	0	-0.001	-0.005	36.958	0.002	0.002	0.000	0.000	0.000	0.000
525	A	708	HOH	0	-0.053	-0.035	10.959	-0.035	-0.035	0.000	0.000	0.000	0.000
526	A	709	HOH	0	-0.016	-0.017	26.343	0.002	0.002	0.000	0.000	0.000	0.000
527	A	710	HOH	0	-0.055	-0.045	27.458	0.002	0.002	0.000	0.000	0.000	0.000
528	A	711	HOH	0	-0.011	-0.007	33.457	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	712	HOH	0	0.002	0.000	14.753	-0.034	-0.034	0.000	0.000	0.000	0.000
530	A	713	HOH	0	-0.002	0.004	45.949	0.000	0.000	0.000	0.000	0.000	0.000
531	A	714	HOH	0	-0.034	-0.029	36.975	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	715	HOH	0	-0.009	-0.009	27.438	-0.010	-0.010	0.000	0.000	0.000	0.000
533	A	716	HOH	0	-0.023	-0.023	51.314	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	717	HOH	0	-0.032	-0.023	44.516	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	718	HOH	0	-0.025	-0.023	34.254	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	719	HOH	0	-0.008	-0.006	26.723	0.011	0.011	0.000	0.000	0.000	0.000
537	A	720	HOH	0	-0.058	-0.046	41.789	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	721	HOH	0	-0.007	-0.011	23.999	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	722	HOH	0	-0.024	-0.023	47.661	0.000	0.000	0.000	0.000	0.000	0.000
540	A	723	HOH	0	0.012	0.016	53.379	0.000	0.000	0.000	0.000	0.000	0.000
541	A	724	HOH	0	-0.070	-0.051	23.684	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	725	HOH	0	-0.017	-0.013	17.312	-0.012	-0.012	0.000	0.000	0.000	0.000
543	A	726	HOH	0	-0.024	-0.022	45.853	0.002	0.002	0.000	0.000	0.000	0.000
544	A	727	HOH	0	-0.025	-0.018	22.304	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	728	HOH	0	-0.016	-0.019	44.424	0.001	0.001	0.000	0.000	0.000	0.000
546	A	729	HOH	0	0.001	-0.001	57.008	0.001	0.001	0.000	0.000	0.000	0.000
547	A	730	HOH	0	-0.028	-0.029	34.014	-0.004	-0.004	0.000	0.000	0.000	0.000
548	A	731	HOH	0	0.008	0.006	35.288	-0.003	-0.003	0.000	0.000	0.000	0.000
549	A	732	HOH	0	-0.007	-0.014	29.054	0.006	0.006	0.000	0.000	0.000	0.000
550	A	733	HOH	0	-0.004	0.005	37.989	0.002	0.002	0.000	0.000	0.000	0.000
551	A	734	HOH	0	-0.022	-0.012	21.958	0.005	0.005	0.000	0.000	0.000	0.000
552	A	735	HOH	0	-0.024	-0.027	28.710	0.002	0.002	0.000	0.000	0.000	0.000
553	A	736	HOH	0	-0.025	-0.023	34.996	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	737	HOH	0	-0.016	-0.016	31.902	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	738	HOH	0	-0.017	-0.031	54.676	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	739	HOH	0	-0.028	-0.021	54.004	0.001	0.001	0.000	0.000	0.000	0.000
557	A	740	HOH	0	-0.010	-0.019	41.438	0.001	0.001	0.000	0.000	0.000	0.000
558	A	741	HOH	0	0.009	0.003	18.517	0.025	0.025	0.000	0.000	0.000	0.000
559	A	742	HOH	0	-0.040	-0.020	45.494	0.001	0.001	0.000	0.000	0.000	0.000
560	A	743	HOH	0	-0.024	-0.022	24.159	-0.006	-0.006	0.000	0.000	0.000	0.000
561	A	744	HOH	0	-0.023	-0.019	43.697	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	745	HOH	0	0.004	0.001	33.902	0.004	0.004	0.000	0.000	0.000	0.000
563	A	746	HOH	0	-0.007	-0.009	29.927	-0.002	-0.002	0.000	0.000	0.000	0.000
564	A	747	HOH	0	0.011	-0.002	36.735	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	748	HOH	0	-0.004	-0.001	36.303	0.000	0.000	0.000	0.000	0.000	0.000
566	A	749	HOH	0	0.005	-0.001	19.071	0.018	0.018	0.000	0.000	0.000	0.000
567	A	750	HOH	0	-0.024	-0.011	25.504	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	751	HOH	0	-0.053	-0.031	28.605	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	752	HOH	0	0.015	0.010	55.202	0.001	0.001	0.000	0.000	0.000	0.000
570	A	753	HOH	0	0.020	0.009	26.881	-0.006	-0.006	0.000	0.000	0.000	0.000
571	A	754	HOH	0	0.015	0.016	30.649	0.006	0.006	0.000	0.000	0.000	0.000
572	A	755	HOH	0	-0.003	-0.006	58.788	0.001	0.001	0.000	0.000	0.000	0.000
573	A	756	HOH	0	0.002	-0.002	17.121	0.019	0.019	0.000	0.000	0.000	0.000
574	A	757	HOH	0	0.014	0.003	49.464	0.001	0.001	0.000	0.000	0.000	0.000
575	A	758	HOH	0	0.000	0.001	22.513	-0.006	-0.006	0.000	0.000	0.000	0.000
576	A	759	HOH	0	0.020	0.017	29.630	0.000	0.000	0.000	0.000	0.000	0.000
577	A	760	HOH	0	-0.003	-0.001	40.950	-0.003	-0.003	0.000	0.000	0.000	0.000
578	A	761	HOH	0	0.017	0.012	38.886	0.002	0.002	0.000	0.000	0.000	0.000
579	A	762	HOH	0	-0.049	-0.039	26.668	0.005	0.005	0.000	0.000	0.000	0.000
580	A	763	HOH	0	0.043	0.022	34.333	0.001	0.001	0.000	0.000	0.000	0.000
581	A	764	HOH	0	-0.055	-0.040	14.069	-0.052	-0.052	0.000	0.000	0.000	0.000
582	A	765	HOH	0	-0.042	-0.036	31.082	0.002	0.002	0.000	0.000	0.000	0.000
583	A	766	HOH	0	-0.025	-0.033	54.591	0.000	0.000	0.000	0.000	0.000	0.000
584	A	767	HOH	0	0.032	0.021	25.927	0.002	0.002	0.000	0.000	0.000	0.000
585	A	768	HOH	0	0.007	0.004	36.804	-0.002	-0.002	0.000	0.000	0.000	0.000
586	A	769	HOH	0	-0.009	-0.012	24.720	0.006	0.006	0.000	0.000	0.000	0.000
587	A	770	HOH	0	-0.004	0.003	51.768	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	771	HOH	0	-0.015	-0.021	39.591	-0.003	-0.003	0.000	0.000	0.000	0.000
589	A	772	HOH	0	-0.005	-0.007	37.478	-0.002	-0.002	0.000	0.000	0.000	0.000
590	A	773	HOH	0	0.013	-0.003	35.684	-0.003	-0.003	0.000	0.000	0.000	0.000
591	A	774	HOH	0	-0.003	-0.001	40.801	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	775	HOH	0	0.003	0.002	41.175	0.002	0.002	0.000	0.000	0.000	0.000
593	A	776	HOH	0	0.010	0.002	42.339	0.001	0.001	0.000	0.000	0.000	0.000
594	A	777	HOH	0	0.056	0.046	32.039	0.001	0.001	0.000	0.000	0.000	0.000
595	A	778	HOH	0	-0.061	-0.040	54.576	0.001	0.001	0.000	0.000	0.000	0.000
596	A	779	HOH	0	0.018	0.015	57.336	-0.001	-0.001	0.000	0.000	0.000	0.000
597	C	101	HOH	0	-0.021	-0.013	38.414	0.002	0.002	0.000	0.000	0.000	0.000
598	C	102	HOH	0	0.018	0.010	43.676	-0.001	-0.001	0.000	0.000	0.000	0.000
599	C	103	HOH	0	-0.039	-0.023	41.633	0.002	0.002	0.000	0.000	0.000	0.000

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