FMO DATABASE

FMODB ID: N116Q

Calculation Name: 7DVX-AC-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7DVX

Chain ID: AC

ChEMBL ID:

UniProt ID:

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:

Apendix: None

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	619
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5953171.696139
FMO2-HF: Nuclear repulsion	5804290.67598
FMO2-HF: Total energy	-148881.020159
FMO2-MP2: Total energy	-149294.723174

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.
-19.879	-21.295	18.266	-9.661	-7.19	-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 : 0.006 / q_NPA : 0.028

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	0.034	0.016	3.786	-2.791	-0.502	-0.017	-1.282	-0.990	0.007
4	A	4	ARG	1	0.924	0.960	6.620	1.648	1.648	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.897	0.953	9.873	0.500	0.500	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.018	0.008	8.009	0.125	0.125	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.011	12.929	0.081	0.081	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.016	-0.024	15.129	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	-0.007	15.792	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.031	-0.008	18.397	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.026	21.921	0.031	0.031	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.820	0.896	22.050	0.295	0.295	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.046	0.032	24.764	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.746	-0.809	23.902	-0.260	-0.260	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.026	0.004	27.907	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.042	-0.020	29.797	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.033	0.021	29.885	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	0.006	32.776	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.001	0.013	36.418	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.008	-0.006	38.786	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.011	41.618	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.051	-0.014	44.681	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.036	0.031	47.752	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.037	-0.026	48.649	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.005	0.001	43.806	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.058	-0.033	40.872	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.018	-0.016	38.165	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.026	-0.010	34.182	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.033	0.007	36.192	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.014	-0.003	30.845	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.041	-0.027	34.599	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.021	0.013	31.743	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.755	-0.866	35.765	-0.112	-0.112	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.793	-0.847	38.345	-0.086	-0.086	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.003	39.889	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.009	-0.005	38.334	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.015	-0.014	36.474	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.000	-0.003	37.278	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.065	0.034	37.114	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.845	0.902	39.791	0.090	0.090	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.038	0.016	41.601	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.016	0.016	42.445	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.048	-0.013	44.085	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.043	0.010	46.586	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.011	0.007	47.419	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.052	-0.013	48.140	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.875	-0.921	49.145	-0.064	-0.064	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.755	-0.832	50.157	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.018	-0.005	44.493	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.020	0.005	47.893	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.026	-0.026	49.980	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.001	0.036	47.581	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.052	0.016	50.585	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.005	-0.027	44.958	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.759	-0.877	49.565	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.789	-0.832	52.095	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.062	-0.030	50.604	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.001	0.001	48.744	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.050	-0.004	52.100	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.808	0.894	55.476	0.055	0.055	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.813	0.909	50.962	0.067	0.067	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.003	-0.017	54.081	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.039	0.006	50.903	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.053	0.041	50.456	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.022	0.031	51.704	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.056	0.035	45.914	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.009	0.003	46.482	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.014	40.868	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.025	-0.012	41.013	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.044	0.017	37.853	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.021	0.014	37.273	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.047	-0.033	37.918	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.010	0.008	41.025	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.049	0.023	42.310	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.014	-0.002	40.114	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.872	0.920	44.741	0.069	0.069	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.007	0.003	45.623	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.041	-0.031	47.945	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.027	0.031	48.860	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.780	0.892	47.298	0.066	0.066	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.023	-0.001	46.762	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.027	0.011	45.473	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.061	0.061	41.185	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.020	0.008	41.446	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.015	0.013	40.370	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.024	0.021	37.615	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.038	-0.025	41.004	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.873	0.943	40.976	0.089	0.089	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.008	42.489	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.878	0.940	43.269	0.077	0.077	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.022	0.017	41.985	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.794	-0.887	45.231	-0.075	-0.075	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	0.011	41.652	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	-0.001	40.098	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.020	0.018	33.627	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.029	0.028	36.281	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.893	0.944	31.284	0.142	0.142	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.006	0.012	31.146	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.020	0.004	27.780	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.935	0.961	26.668	0.181	0.181	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.054	-0.047	28.290	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.858	0.931	26.415	0.198	0.198	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.025	0.004	30.140	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.013	0.010	27.819	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.849	0.904	30.361	0.126	0.126	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.021	0.004	25.500	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.035	26.926	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.003	0.002	26.513	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.074	0.056	23.717	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.005	0.025	21.867	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.034	-0.037	17.746	0.014	0.014	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.024	-0.012	20.778	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.023	0.025	18.807	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.029	0.026	20.997	0.038	0.038	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.005	23.208	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.079	0.060	25.293	0.024	0.024	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.083	-0.029	27.639	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.011	-0.009	30.125	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.018	33.996	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.046	0.025	34.722	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.059	-0.011	32.436	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.002	-0.015	27.143	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.009	0.018	27.753	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	0.013	23.724	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.003	0.001	19.080	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.009	0.010	19.058	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.018	0.012	16.247	0.047	0.047	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.035	-0.012	18.981	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.053	0.036	20.650	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.037	0.013	22.343	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.763	0.847	22.820	0.222	0.222	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.002	0.017	26.190	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.001	0.018	29.218	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.003	-0.003	30.685	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.006	0.005	30.754	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.009	0.001	26.255	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.899	0.946	24.826	0.219	0.219	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.049	0.042	24.832	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.015	-0.005	26.035	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.007	0.002	27.730	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.049	0.039	30.837	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.092	0.041	33.973	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.011	0.018	36.661	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.015	0.022	31.951	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.060	0.005	33.255	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.067	0.007	34.762	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.065	-0.032	29.290	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.003	-0.010	27.881	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.021	25.463	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.029	21.294	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.040	0.023	20.381	-0.074	-0.074	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.023	0.005	19.729	0.035	0.035	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.762	-0.848	19.496	-0.274	-0.274	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.049	0.019	19.940	0.029	0.029	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.867	-0.919	20.994	-0.266	-0.266	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.054	-0.010	23.667	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	0.002	24.132	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.013	0.019	24.886	0.030	0.030	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.037	0.005	25.980	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.036	0.021	26.172	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.014	0.018	28.046	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.006	0.020	29.927	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.014	0.001	30.966	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.011	0.002	32.829	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.028	-0.017	35.550	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.812	-0.861	33.844	-0.146	-0.146	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.008	0.004	35.128	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.038	0.012	36.578	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.009	-0.004	34.150	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.003	0.015	33.258	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.031	0.020	29.882	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.063	-0.045	30.061	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.018	31.638	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	0.000	33.366	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.001	34.208	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.726	-0.820	32.638	-0.141	-0.141	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.008	-0.021	31.077	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.780	-0.812	34.741	-0.121	-0.121	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.004	-0.001	37.191	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.014	-0.003	37.829	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.041	0.001	36.565	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.040	-0.009	30.413	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.072	0.030	34.496	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.025	0.011	36.232	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	-0.005	34.557	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.019	0.017	39.829	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.789	41.197	-0.096	-0.096	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.881	0.945	42.475	0.080	0.080	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.062	0.072	43.304	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.043	0.018	44.307	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.023	-0.001	43.765	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.006	0.033	40.896	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.029	-0.024	38.888	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.010	0.001	34.494	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.010	36.390	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.009	0.016	34.739	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.722	-0.828	28.342	-0.172	-0.172	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.012	0.015	29.174	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.005	-0.012	23.050	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.041	-0.008	22.069	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.026	-0.028	21.640	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.009	20.106	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.011	0.011	17.984	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.020	16.660	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.008	-0.003	16.519	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.017	14.682	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.016	-0.010	12.104	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	-0.001	11.820	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.027	12.367	0.020	0.020	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.017	8.329	0.019	0.019	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.002	7.435	-0.174	-0.174	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.032	0.021	8.145	0.095	0.095	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.038	-0.011	5.433	0.172	0.172	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.072	-0.035	2.965	-4.076	-1.931	0.399	-1.158	-1.386	-0.011
215	A	215	GLY	0	0.038	0.024	4.875	0.344	0.331	-0.001	-0.004	0.018	0.000
216	A	216	ASP	-1	-0.845	-0.879	7.277	0.184	0.184	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.858	0.884	9.751	-0.273	-0.273	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.029	-0.002	13.271	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.010	0.001	12.314	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.032	0.016	14.883	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.005	-0.010	18.407	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.953	0.977	22.077	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.064	-0.024	24.610	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.070	0.009	25.031	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.040	-0.029	26.446	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.002	-0.009	28.647	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.061	0.019	27.628	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.018	0.007	30.068	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.806	-0.848	32.001	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.003	0.004	24.314	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.014	0.003	29.226	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.017	0.019	30.876	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.049	-0.018	28.820	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.017	0.004	28.048	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.021	-0.005	29.328	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.911	0.961	32.593	0.042	0.042	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.014	-0.003	28.266	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.001	0.011	29.084	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.055	0.028	21.988	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.746	-0.780	26.484	-0.151	-0.151	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.006	0.024	27.595	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.001	0.000	23.367	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.044	0.002	27.152	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.015	-0.003	26.957	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.791	-0.864	26.903	-0.130	-0.130	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.044	-0.004	23.465	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.041	-0.017	22.348	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.758	-0.863	22.553	-0.077	-0.077	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.040	-0.002	19.733	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.001	0.006	17.255	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.024	0.027	18.039	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.008	-0.004	16.495	0.024	0.024	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.067	0.038	11.703	0.024	0.024	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.044	-0.030	14.504	0.037	0.037	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.021	0.012	17.208	0.033	0.033	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.014	0.024	8.771	-0.047	-0.047	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.006	0.009	11.380	0.073	0.073	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.003	0.020	13.868	0.034	0.034	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.009	0.015	14.859	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.015	0.039	18.354	-0.028	-0.028	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.044	0.019	19.952	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.036	-0.015	21.395	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.739	-0.824	21.632	0.011	0.011	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.003	0.023	14.996	0.007	0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.076	-0.038	20.087	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.013	23.044	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.021	-0.014	19.049	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.018	-0.004	20.324	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.816	0.900	21.815	0.033	0.033	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.780	-0.849	23.194	0.016	0.016	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.023	-0.005	17.953	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.015	22.549	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.011	0.010	25.351	0.008	0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.027	0.027	24.877	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.014	0.030	24.067	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.033	-0.022	17.238	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.065	-0.034	20.667	0.019	0.019	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.012	0.006	21.528	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.834	0.937	16.669	-0.052	-0.052	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.004	13.806	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.027	0.027	12.000	0.053	0.053	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.020	0.018	6.754	-0.081	-0.081	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.018	0.033	9.739	-0.112	-0.112	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.021	-0.009	12.022	0.034	0.034	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.032	0.008	15.167	0.033	0.033	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.030	-0.002	18.064	0.028	0.028	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	-0.004	17.584	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.744	-0.816	14.707	-0.434	-0.434	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.710	-0.813	17.256	-0.270	-0.270	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.770	-0.840	17.815	-0.294	-0.294	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.018	-0.005	11.995	-0.047	-0.047	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.008	0.000	15.536	0.050	0.050	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	0.005	14.829	-0.074	-0.074	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.015	0.030	14.331	-0.042	-0.042	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.715	-0.793	13.499	-0.587	-0.587	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.027	0.010	9.501	-0.192	-0.192	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.025	0.027	9.388	-0.178	-0.178	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.865	0.947	10.538	0.746	0.746	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.045	-0.026	6.595	-0.461	-0.461	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.048	-0.010	5.081	-0.855	-0.855	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.035	0.010	4.595	0.290	0.356	-0.001	-0.020	-0.045	0.000
302	A	302	GLY	0	0.026	0.021	6.220	-0.210	-0.210	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.072	-0.043	8.204	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.005	-0.008	7.267	0.274	0.274	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.023	0.014	5.328	0.099	0.099	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.758	-0.809	7.460	0.511	0.511	0.000	0.000	0.000	0.000
307	C	300	ACE	0	0.016	-0.001	45.879	0.001	0.001	0.000	0.000	0.000	0.000
308	C	301	LYS	1	0.813	0.900	37.739	0.103	0.103	0.000	0.000	0.000	0.000
309	C	302	VAL	0	-0.022	0.004	43.714	0.000	0.000	0.000	0.000	0.000	0.000
310	C	303	ALA	0	0.000	0.012	40.045	-0.003	-0.003	0.000	0.000	0.000	0.000
311	C	304	THR	0	-0.010	-0.011	39.062	0.007	0.007	0.000	0.000	0.000	0.000
312	C	305	VAL	0	0.047	0.010	38.919	-0.007	-0.007	0.000	0.000	0.000	0.000
313	C	306	GLN	0	-0.019	0.014	34.312	-0.002	-0.002	0.000	0.000	0.000	0.000
314	C	307	SER	0	-0.017	-0.030	37.421	-0.007	-0.007	0.000	0.000	0.000	0.000
315	C	308	LYS	1	0.911	0.947	39.959	0.091	0.091	0.000	0.000	0.000	0.000
316	C	309	MET	0	-0.037	0.005	41.619	0.004	0.004	0.000	0.000	0.000	0.000
317	C	310	SER	0	-0.024	-0.027	45.317	-0.001	-0.001	0.000	0.000	0.000	0.000
318	C	311	NME	0	0.014	0.047	48.173	0.001	0.001	0.000	0.000	0.000	0.000
319	A	401	HOH	0	0.015	-0.002	18.426	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	402	HOH	0	-0.039	-0.028	49.241	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	403	HOH	0	-0.008	-0.010	17.149	0.003	0.003	0.000	0.000	0.000	0.000
322	A	404	HOH	0	-0.043	-0.038	15.704	-0.032	-0.032	0.000	0.000	0.000	0.000
323	A	405	HOH	0	-0.019	-0.030	8.420	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	406	HOH	0	-0.044	-0.029	23.039	0.009	0.009	0.000	0.000	0.000	0.000
325	A	407	HOH	0	-0.030	-0.026	35.143	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	408	HOH	0	0.001	-0.022	21.508	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	409	HOH	0	0.025	0.021	36.662	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	410	HOH	0	-0.036	-0.043	32.390	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	411	HOH	0	0.012	0.012	19.662	0.003	0.003	0.000	0.000	0.000	0.000
330	A	412	HOH	0	-0.027	-0.027	37.492	0.002	0.002	0.000	0.000	0.000	0.000
331	A	413	HOH	0	-0.028	-0.028	47.773	0.001	0.001	0.000	0.000	0.000	0.000
332	A	414	HOH	0	-0.016	-0.009	19.179	0.006	0.006	0.000	0.000	0.000	0.000
333	A	415	HOH	0	-0.017	-0.029	27.886	0.004	0.004	0.000	0.000	0.000	0.000
334	A	416	HOH	0	-0.009	-0.016	52.745	0.000	0.000	0.000	0.000	0.000	0.000
335	A	417	HOH	0	-0.001	-0.006	28.548	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	418	HOH	0	-0.020	-0.025	21.817	0.007	0.007	0.000	0.000	0.000	0.000
337	A	419	HOH	0	-0.037	-0.034	19.420	-0.018	-0.018	0.000	0.000	0.000	0.000
338	A	420	HOH	0	-0.015	-0.011	10.128	-0.019	-0.019	0.000	0.000	0.000	0.000
339	A	421	HOH	0	0.025	0.007	23.570	0.005	0.005	0.000	0.000	0.000	0.000
340	A	422	HOH	0	-0.018	-0.022	46.378	0.001	0.001	0.000	0.000	0.000	0.000
341	A	423	HOH	0	-0.039	-0.035	15.409	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	424	HOH	0	-0.022	-0.025	56.453	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	425	HOH	0	0.017	0.007	14.100	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	426	HOH	0	0.022	0.008	24.471	0.007	0.007	0.000	0.000	0.000	0.000
345	A	427	HOH	0	-0.026	-0.020	11.092	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	428	HOH	0	-0.028	-0.039	18.070	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	429	HOH	0	-0.005	-0.008	52.284	0.000	0.000	0.000	0.000	0.000	0.000
348	A	430	HOH	0	0.022	0.007	42.095	0.000	0.000	0.000	0.000	0.000	0.000
349	A	431	HOH	0	0.007	-0.007	28.536	0.001	0.001	0.000	0.000	0.000	0.000
350	A	432	HOH	0	0.019	0.015	53.116	0.001	0.001	0.000	0.000	0.000	0.000
351	A	433	HOH	0	-0.017	-0.019	9.119	0.082	0.082	0.000	0.000	0.000	0.000
352	A	434	HOH	0	0.008	-0.006	31.006	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	435	HOH	0	-0.027	-0.044	36.645	0.004	0.004	0.000	0.000	0.000	0.000
354	A	436	HOH	0	-0.029	-0.012	28.067	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	437	HOH	0	-0.033	-0.030	14.565	0.011	0.011	0.000	0.000	0.000	0.000
356	A	438	HOH	0	-0.024	-0.022	45.634	0.001	0.001	0.000	0.000	0.000	0.000
357	A	439	HOH	0	-0.021	-0.028	56.062	0.000	0.000	0.000	0.000	0.000	0.000
358	A	440	HOH	0	-0.011	-0.021	28.437	0.002	0.002	0.000	0.000	0.000	0.000
359	A	441	HOH	0	0.008	-0.003	35.297	0.001	0.001	0.000	0.000	0.000	0.000
360	A	442	HOH	0	-0.001	0.006	28.413	0.002	0.002	0.000	0.000	0.000	0.000
361	A	443	HOH	0	-0.015	-0.013	28.559	0.003	0.003	0.000	0.000	0.000	0.000
362	A	444	HOH	0	-0.012	-0.018	15.895	-0.027	-0.027	0.000	0.000	0.000	0.000
363	A	445	HOH	0	-0.018	-0.017	15.944	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	446	HOH	0	-0.032	-0.034	23.734	0.009	0.009	0.000	0.000	0.000	0.000
365	A	447	HOH	0	-0.015	-0.024	2.426	-1.557	-0.286	0.770	-1.247	-0.794	-0.008
366	A	448	HOH	0	0.010	-0.018	47.722	0.000	0.000	0.000	0.000	0.000	0.000
367	A	449	HOH	0	0.026	0.020	47.477	0.000	0.000	0.000	0.000	0.000	0.000
368	A	450	HOH	0	-0.049	-0.038	36.207	0.003	0.003	0.000	0.000	0.000	0.000
369	A	451	HOH	0	-0.007	-0.011	27.283	0.007	0.007	0.000	0.000	0.000	0.000
370	A	452	HOH	0	-0.035	-0.033	28.815	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	453	HOH	0	0.008	0.005	47.550	0.002	0.002	0.000	0.000	0.000	0.000
372	A	454	HOH	0	-0.026	-0.036	16.535	0.001	0.001	0.000	0.000	0.000	0.000
373	A	455	HOH	0	-0.009	-0.009	31.741	0.005	0.005	0.000	0.000	0.000	0.000
374	A	456	HOH	0	-0.042	-0.027	7.890	0.078	0.078	0.000	0.000	0.000	0.000
375	A	457	HOH	0	0.001	-0.010	51.233	0.001	0.001	0.000	0.000	0.000	0.000
376	A	458	HOH	0	-0.059	-0.051	44.252	0.001	0.001	0.000	0.000	0.000	0.000
377	A	459	HOH	0	-0.011	-0.026	26.054	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	460	HOH	0	-0.032	-0.044	13.178	-0.023	-0.023	0.000	0.000	0.000	0.000
379	A	461	HOH	0	-0.020	-0.019	30.415	0.005	0.005	0.000	0.000	0.000	0.000
380	A	462	HOH	0	-0.018	-0.012	41.041	0.000	0.000	0.000	0.000	0.000	0.000
381	A	463	HOH	0	0.008	0.002	29.071	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	464	HOH	0	-0.023	-0.036	41.773	0.002	0.002	0.000	0.000	0.000	0.000
383	A	465	HOH	0	-0.010	-0.009	24.423	0.003	0.003	0.000	0.000	0.000	0.000
384	A	466	HOH	0	-0.047	-0.032	14.172	0.010	0.010	0.000	0.000	0.000	0.000
385	A	467	HOH	0	-0.061	-0.057	45.710	0.001	0.001	0.000	0.000	0.000	0.000
386	A	468	HOH	0	-0.037	-0.045	36.697	0.003	0.003	0.000	0.000	0.000	0.000
387	A	469	HOH	0	-0.021	-0.032	32.785	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	470	HOH	0	-0.042	-0.036	50.552	0.000	0.000	0.000	0.000	0.000	0.000
389	A	471	HOH	0	0.026	0.009	27.339	0.004	0.004	0.000	0.000	0.000	0.000
390	A	472	HOH	0	-0.011	-0.007	18.303	-0.027	-0.027	0.000	0.000	0.000	0.000
391	A	473	HOH	0	-0.023	-0.023	11.470	-0.035	-0.035	0.000	0.000	0.000	0.000
392	A	474	HOH	0	-0.016	-0.010	9.256	-0.026	-0.026	0.000	0.000	0.000	0.000
393	A	475	HOH	0	0.009	-0.009	24.552	0.005	0.005	0.000	0.000	0.000	0.000
394	A	476	HOH	0	-0.019	-0.020	25.587	-0.007	-0.007	0.000	0.000	0.000	0.000
395	A	477	HOH	0	-0.032	-0.020	13.602	0.034	0.034	0.000	0.000	0.000	0.000
396	A	478	HOH	0	-0.054	-0.047	23.547	0.004	0.004	0.000	0.000	0.000	0.000
397	A	479	HOH	0	-0.009	-0.014	36.706	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	480	HOH	0	0.003	-0.014	53.570	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	481	HOH	0	-0.014	-0.034	39.256	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	482	HOH	0	0.007	-0.005	48.438	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	483	HOH	0	-0.004	-0.011	26.866	0.007	0.007	0.000	0.000	0.000	0.000
402	A	484	HOH	0	-0.015	-0.014	20.899	0.010	0.010	0.000	0.000	0.000	0.000
403	A	485	HOH	0	-0.010	-0.004	37.906	0.001	0.001	0.000	0.000	0.000	0.000
404	A	486	HOH	0	-0.027	-0.016	27.596	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	487	HOH	0	0.028	0.012	33.645	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	488	HOH	0	-0.028	-0.027	35.033	0.002	0.002	0.000	0.000	0.000	0.000
407	A	489	HOH	0	-0.007	-0.011	45.963	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	490	HOH	0	0.001	-0.021	31.221	0.002	0.002	0.000	0.000	0.000	0.000
409	A	491	HOH	0	-0.035	-0.027	29.507	0.005	0.005	0.000	0.000	0.000	0.000
410	A	492	HOH	0	-0.020	-0.034	31.354	0.000	0.000	0.000	0.000	0.000	0.000
411	A	493	HOH	0	0.011	0.000	16.047	0.011	0.011	0.000	0.000	0.000	0.000
412	A	494	HOH	0	-0.030	-0.028	25.424	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	495	HOH	0	-0.006	-0.021	31.756	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	496	HOH	0	0.002	-0.004	19.434	0.000	0.000	0.000	0.000	0.000	0.000
415	A	497	HOH	0	-0.025	-0.026	12.212	0.013	0.013	0.000	0.000	0.000	0.000
416	A	498	HOH	0	-0.017	-0.040	49.932	0.000	0.000	0.000	0.000	0.000	0.000
417	A	499	HOH	0	-0.012	-0.015	32.176	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	500	HOH	0	-0.066	-0.046	24.392	0.005	0.005	0.000	0.000	0.000	0.000
419	A	501	HOH	0	-0.013	-0.011	45.642	0.001	0.001	0.000	0.000	0.000	0.000
420	A	502	HOH	0	-0.004	-0.008	41.434	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	503	HOH	0	0.018	0.004	18.994	0.012	0.012	0.000	0.000	0.000	0.000
422	A	504	HOH	0	0.002	0.001	21.192	-0.009	-0.009	0.000	0.000	0.000	0.000
423	A	505	HOH	0	0.001	-0.005	17.809	0.024	0.024	0.000	0.000	0.000	0.000
424	A	506	HOH	0	-0.011	-0.019	24.776	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	507	HOH	0	-0.041	-0.035	31.359	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	508	HOH	0	-0.019	-0.008	50.398	0.001	0.001	0.000	0.000	0.000	0.000
427	A	509	HOH	0	-0.017	-0.012	50.922	0.001	0.001	0.000	0.000	0.000	0.000
428	A	510	HOH	0	-0.047	-0.035	38.641	0.001	0.001	0.000	0.000	0.000	0.000
429	A	511	HOH	0	0.002	-0.023	43.444	0.001	0.001	0.000	0.000	0.000	0.000
430	A	512	HOH	0	0.017	0.001	11.808	-0.027	-0.027	0.000	0.000	0.000	0.000
431	A	513	HOH	0	-0.043	-0.041	46.042	0.001	0.001	0.000	0.000	0.000	0.000
432	A	514	HOH	0	0.000	-0.006	48.084	0.001	0.001	0.000	0.000	0.000	0.000
433	A	515	HOH	0	-0.017	-0.037	16.112	-0.016	-0.016	0.000	0.000	0.000	0.000
434	A	516	HOH	0	0.010	0.001	31.394	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	517	HOH	0	-0.016	-0.018	24.927	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	518	HOH	0	-0.024	-0.030	22.439	0.006	0.006	0.000	0.000	0.000	0.000
437	A	519	HOH	0	-0.008	-0.009	14.574	-0.031	-0.031	0.000	0.000	0.000	0.000
438	A	520	HOH	0	-0.007	-0.003	33.731	0.001	0.001	0.000	0.000	0.000	0.000
439	A	521	HOH	0	0.036	0.032	37.500	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	522	HOH	0	-0.047	-0.048	43.018	0.002	0.002	0.000	0.000	0.000	0.000
441	A	523	HOH	0	0.003	-0.009	33.298	0.003	0.003	0.000	0.000	0.000	0.000
442	A	524	HOH	0	0.003	-0.001	52.868	0.000	0.000	0.000	0.000	0.000	0.000
443	A	525	HOH	0	-0.004	-0.007	30.585	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	526	HOH	0	-0.018	0.009	42.940	0.000	0.000	0.000	0.000	0.000	0.000
445	A	527	HOH	0	0.007	0.003	2.808	-2.447	-1.121	0.688	-0.997	-1.018	-0.011
446	A	528	HOH	0	-0.002	-0.025	1.794	-11.041	-19.621	16.427	-4.938	-2.908	0.020
447	A	529	HOH	0	-0.006	-0.008	29.616	0.000	0.000	0.000	0.000	0.000	0.000
448	A	530	HOH	0	0.020	0.013	21.517	0.007	0.007	0.000	0.000	0.000	0.000
449	A	531	HOH	0	-0.033	-0.026	52.883	0.000	0.000	0.000	0.000	0.000	0.000
450	A	532	HOH	0	0.032	0.023	23.261	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	533	HOH	0	-0.016	-0.018	33.893	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	534	HOH	0	-0.016	-0.010	28.538	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	535	HOH	0	-0.066	-0.033	33.131	0.002	0.002	0.000	0.000	0.000	0.000
454	A	536	HOH	0	-0.041	-0.028	28.179	0.004	0.004	0.000	0.000	0.000	0.000
455	A	537	HOH	0	-0.004	-0.004	33.803	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	538	HOH	0	-0.020	-0.017	28.054	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	539	HOH	0	-0.014	-0.012	25.967	0.001	0.001	0.000	0.000	0.000	0.000
458	A	540	HOH	0	0.022	0.003	23.935	0.001	0.001	0.000	0.000	0.000	0.000
459	A	541	HOH	0	-0.011	-0.011	32.363	0.000	0.000	0.000	0.000	0.000	0.000
460	A	542	HOH	0	0.023	0.022	24.858	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	543	HOH	0	-0.014	-0.012	20.610	0.003	0.003	0.000	0.000	0.000	0.000
462	A	544	HOH	0	-0.044	-0.043	29.026	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	545	HOH	0	-0.033	-0.021	24.877	0.001	0.001	0.000	0.000	0.000	0.000
464	A	546	HOH	0	0.030	0.023	52.417	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	547	HOH	0	-0.002	-0.007	40.649	0.003	0.003	0.000	0.000	0.000	0.000
466	A	548	HOH	0	0.002	0.007	33.851	0.003	0.003	0.000	0.000	0.000	0.000
467	A	549	HOH	0	-0.022	-0.009	11.771	-0.064	-0.064	0.000	0.000	0.000	0.000
468	A	550	HOH	0	0.016	0.010	31.193	0.000	0.000	0.000	0.000	0.000	0.000
469	A	551	HOH	0	-0.008	-0.005	33.859	0.001	0.001	0.000	0.000	0.000	0.000
470	A	552	HOH	0	-0.035	-0.015	8.775	0.008	0.008	0.000	0.000	0.000	0.000
471	A	553	HOH	0	-0.004	-0.004	41.022	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	554	HOH	0	-0.009	-0.008	45.172	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	555	HOH	0	0.048	0.033	46.695	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	556	HOH	0	-0.045	-0.044	10.175	0.044	0.044	0.000	0.000	0.000	0.000
475	A	557	HOH	0	-0.009	-0.018	22.267	-0.009	-0.009	0.000	0.000	0.000	0.000
476	A	558	HOH	0	-0.001	-0.001	31.459	0.004	0.004	0.000	0.000	0.000	0.000
477	A	559	HOH	0	-0.027	-0.025	33.043	0.001	0.001	0.000	0.000	0.000	0.000
478	A	560	HOH	0	-0.017	-0.009	18.265	-0.006	-0.006	0.000	0.000	0.000	0.000
479	A	561	HOH	0	-0.016	-0.019	20.214	0.017	0.017	0.000	0.000	0.000	0.000
480	A	562	HOH	0	-0.004	-0.010	50.147	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	563	HOH	0	-0.006	-0.006	17.493	0.021	0.021	0.000	0.000	0.000	0.000
482	A	564	HOH	0	0.013	0.006	43.907	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	565	HOH	0	-0.042	-0.030	9.139	-0.012	-0.012	0.000	0.000	0.000	0.000
484	A	566	HOH	0	-0.006	-0.004	35.407	0.000	0.000	0.000	0.000	0.000	0.000
485	A	567	HOH	0	-0.027	-0.030	45.489	0.001	0.001	0.000	0.000	0.000	0.000
486	A	568	HOH	0	-0.003	-0.015	21.206	0.003	0.003	0.000	0.000	0.000	0.000
487	A	569	HOH	0	-0.003	-0.003	40.864	0.002	0.002	0.000	0.000	0.000	0.000
488	A	570	HOH	0	-0.035	-0.037	40.631	0.000	0.000	0.000	0.000	0.000	0.000
489	A	571	HOH	0	0.016	-0.008	19.376	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	572	HOH	0	-0.007	-0.013	28.744	0.000	0.000	0.000	0.000	0.000	0.000
491	A	573	HOH	0	-0.003	-0.013	51.453	0.001	0.001	0.000	0.000	0.000	0.000
492	A	574	HOH	0	-0.037	-0.030	36.047	0.002	0.002	0.000	0.000	0.000	0.000
493	A	575	HOH	0	-0.004	-0.007	25.939	0.000	0.000	0.000	0.000	0.000	0.000
494	A	576	HOH	0	0.008	-0.008	17.774	0.018	0.018	0.000	0.000	0.000	0.000
495	A	577	HOH	0	0.022	0.012	21.504	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	578	HOH	0	0.011	0.011	19.753	0.017	0.017	0.000	0.000	0.000	0.000
497	A	579	HOH	0	0.024	0.011	22.952	0.006	0.006	0.000	0.000	0.000	0.000
498	A	580	HOH	0	-0.023	-0.016	32.893	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	581	HOH	0	-0.001	-0.008	11.608	-0.076	-0.076	0.000	0.000	0.000	0.000
500	A	582	HOH	0	0.005	-0.002	55.044	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	583	HOH	0	0.011	-0.003	53.842	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	584	HOH	0	-0.020	-0.017	6.298	-0.072	-0.072	0.000	0.000	0.000	0.000
503	A	585	HOH	0	0.001	0.001	13.768	-0.062	-0.062	0.000	0.000	0.000	0.000
504	A	586	HOH	0	-0.037	-0.030	10.494	0.045	0.045	0.000	0.000	0.000	0.000
505	A	587	HOH	0	-0.005	0.000	17.254	-0.025	-0.025	0.000	0.000	0.000	0.000
506	A	588	HOH	0	-0.022	-0.025	27.177	-0.003	-0.003	0.000	0.000	0.000	0.000
507	A	589	HOH	0	-0.004	-0.008	33.625	-0.002	-0.002	0.000	0.000	0.000	0.000
508	A	590	HOH	0	0.006	-0.005	36.916	0.000	0.000	0.000	0.000	0.000	0.000
509	A	591	HOH	0	-0.005	-0.018	42.833	0.000	0.000	0.000	0.000	0.000	0.000
510	A	592	HOH	0	-0.006	-0.015	27.115	0.006	0.006	0.000	0.000	0.000	0.000
511	A	593	HOH	0	-0.033	-0.024	15.958	0.030	0.030	0.000	0.000	0.000	0.000
512	A	594	HOH	0	0.007	-0.004	32.342	0.001	0.001	0.000	0.000	0.000	0.000
513	A	595	HOH	0	-0.015	-0.015	34.249	0.003	0.003	0.000	0.000	0.000	0.000
514	A	596	HOH	0	0.018	0.007	26.113	0.000	0.000	0.000	0.000	0.000	0.000
515	A	597	HOH	0	0.027	0.015	36.809	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	598	HOH	0	0.049	0.029	48.951	0.001	0.001	0.000	0.000	0.000	0.000
517	A	599	HOH	0	-0.004	-0.004	18.489	0.009	0.009	0.000	0.000	0.000	0.000
518	A	600	HOH	0	0.001	0.006	45.725	0.002	0.002	0.000	0.000	0.000	0.000
519	A	601	HOH	0	-0.013	-0.018	32.928	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	602	HOH	0	-0.030	-0.027	51.178	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	603	HOH	0	-0.014	-0.017	6.275	-0.369	-0.369	0.000	0.000	0.000	0.000
522	A	604	HOH	0	-0.016	-0.006	26.260	-0.005	-0.005	0.000	0.000	0.000	0.000
523	A	605	HOH	0	-0.031	-0.027	34.900	0.004	0.004	0.000	0.000	0.000	0.000
524	A	606	HOH	0	-0.019	-0.022	29.794	0.006	0.006	0.000	0.000	0.000	0.000
525	A	607	HOH	0	0.017	0.003	38.869	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	608	HOH	0	-0.004	-0.006	28.207	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	609	HOH	0	0.003	0.004	16.707	-0.014	-0.014	0.000	0.000	0.000	0.000
528	A	610	HOH	0	-0.005	-0.015	32.859	-0.003	-0.003	0.000	0.000	0.000	0.000
529	A	611	HOH	0	-0.041	-0.034	27.107	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	612	HOH	0	0.038	0.008	36.424	0.003	0.003	0.000	0.000	0.000	0.000
531	A	613	HOH	0	-0.013	-0.012	41.433	0.001	0.001	0.000	0.000	0.000	0.000
532	A	614	HOH	0	0.000	0.002	32.787	0.001	0.001	0.000	0.000	0.000	0.000
533	A	615	HOH	0	0.012	0.004	48.019	0.001	0.001	0.000	0.000	0.000	0.000
534	A	616	HOH	0	-0.023	-0.023	54.388	0.000	0.000	0.000	0.000	0.000	0.000
535	A	617	HOH	0	0.002	-0.012	12.476	-0.036	-0.036	0.000	0.000	0.000	0.000
536	A	618	HOH	0	-0.010	-0.008	19.276	0.000	0.000	0.000	0.000	0.000	0.000
537	A	619	HOH	0	0.005	0.001	27.463	0.001	0.001	0.000	0.000	0.000	0.000
538	A	620	HOH	0	-0.029	-0.023	50.048	0.001	0.001	0.000	0.000	0.000	0.000
539	A	621	HOH	0	-0.037	-0.036	26.370	0.004	0.004	0.000	0.000	0.000	0.000
540	A	622	HOH	0	-0.001	-0.004	19.663	-0.006	-0.006	0.000	0.000	0.000	0.000
541	A	623	HOH	0	0.001	-0.006	54.692	0.000	0.000	0.000	0.000	0.000	0.000
542	A	624	HOH	0	-0.015	-0.013	17.131	-0.020	-0.020	0.000	0.000	0.000	0.000
543	A	625	HOH	0	-0.016	-0.012	25.193	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	626	HOH	0	-0.007	-0.008	33.534	0.000	0.000	0.000	0.000	0.000	0.000
545	A	627	HOH	0	-0.044	-0.029	28.718	0.002	0.002	0.000	0.000	0.000	0.000
546	A	628	HOH	0	0.020	0.008	13.794	0.011	0.011	0.000	0.000	0.000	0.000
547	A	629	HOH	0	-0.054	-0.043	34.381	0.002	0.002	0.000	0.000	0.000	0.000
548	A	630	HOH	0	-0.001	0.000	15.556	-0.019	-0.019	0.000	0.000	0.000	0.000
549	A	631	HOH	0	-0.007	-0.001	15.674	0.005	0.005	0.000	0.000	0.000	0.000
550	A	632	HOH	0	0.007	0.003	50.555	0.001	0.001	0.000	0.000	0.000	0.000
551	A	633	HOH	0	-0.014	-0.011	53.343	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	634	HOH	0	0.006	0.002	43.756	0.002	0.002	0.000	0.000	0.000	0.000
553	A	635	HOH	0	0.033	0.014	51.341	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	636	HOH	0	-0.023	-0.025	27.764	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	637	HOH	0	-0.008	0.002	18.980	0.011	0.011	0.000	0.000	0.000	0.000
556	A	638	HOH	0	0.018	0.002	48.190	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	639	HOH	0	0.021	0.022	4.506	1.711	1.791	0.001	-0.015	-0.067	0.000
558	A	640	HOH	0	0.012	0.002	38.900	0.002	0.002	0.000	0.000	0.000	0.000
559	A	641	HOH	0	0.008	-0.003	19.179	0.003	0.003	0.000	0.000	0.000	0.000
560	A	642	HOH	0	-0.004	0.002	26.662	0.001	0.001	0.000	0.000	0.000	0.000
561	A	643	HOH	0	-0.002	-0.006	28.265	-0.006	-0.006	0.000	0.000	0.000	0.000
562	A	644	HOH	0	0.016	0.009	42.335	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	645	HOH	0	-0.002	-0.004	52.871	-0.001	-0.001	0.000	0.000	0.000	0.000
564	A	646	HOH	0	-0.046	-0.037	27.306	0.001	0.001	0.000	0.000	0.000	0.000
565	A	647	HOH	0	0.004	0.007	44.824	0.000	0.000	0.000	0.000	0.000	0.000
566	A	648	HOH	0	-0.011	-0.016	29.762	0.006	0.006	0.000	0.000	0.000	0.000
567	A	649	HOH	0	-0.025	-0.020	20.608	0.011	0.011	0.000	0.000	0.000	0.000
568	A	650	HOH	0	-0.010	-0.017	11.679	0.039	0.039	0.000	0.000	0.000	0.000
569	A	651	HOH	0	0.003	-0.009	27.324	0.007	0.007	0.000	0.000	0.000	0.000
570	A	652	HOH	0	-0.043	-0.030	43.170	0.002	0.002	0.000	0.000	0.000	0.000
571	A	653	HOH	0	-0.004	-0.004	26.999	0.001	0.001	0.000	0.000	0.000	0.000
572	A	654	HOH	0	-0.022	-0.015	20.078	0.009	0.009	0.000	0.000	0.000	0.000
573	A	655	HOH	0	-0.047	-0.030	8.709	0.108	0.108	0.000	0.000	0.000	0.000
574	A	656	HOH	0	-0.039	-0.033	30.119	0.004	0.004	0.000	0.000	0.000	0.000
575	A	657	HOH	0	-0.001	-0.005	23.882	0.000	0.000	0.000	0.000	0.000	0.000
576	A	658	HOH	0	-0.044	-0.038	45.351	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	659	HOH	0	-0.041	-0.036	25.132	-0.003	-0.003	0.000	0.000	0.000	0.000
578	A	660	HOH	0	-0.028	-0.028	44.285	0.000	0.000	0.000	0.000	0.000	0.000
579	A	661	HOH	0	-0.039	-0.035	23.042	0.007	0.007	0.000	0.000	0.000	0.000
580	A	662	HOH	0	-0.001	-0.008	38.434	0.000	0.000	0.000	0.000	0.000	0.000
581	A	663	HOH	0	-0.010	-0.009	16.713	-0.008	-0.008	0.000	0.000	0.000	0.000
582	A	664	HOH	0	-0.016	-0.013	29.386	0.002	0.002	0.000	0.000	0.000	0.000
583	A	665	HOH	0	0.037	0.029	34.400	0.000	0.000	0.000	0.000	0.000	0.000
584	A	666	HOH	0	-0.006	-0.010	26.456	0.004	0.004	0.000	0.000	0.000	0.000
585	A	667	HOH	0	0.011	0.005	14.616	-0.014	-0.014	0.000	0.000	0.000	0.000
586	A	668	HOH	0	-0.006	-0.010	27.949	-0.005	-0.005	0.000	0.000	0.000	0.000
587	A	669	HOH	0	0.032	0.018	38.495	-0.002	-0.002	0.000	0.000	0.000	0.000
588	A	670	HOH	0	-0.053	-0.037	55.206	0.001	0.001	0.000	0.000	0.000	0.000
589	A	671	HOH	0	0.002	-0.005	14.967	0.011	0.011	0.000	0.000	0.000	0.000
590	A	672	HOH	0	0.013	0.010	51.340	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	673	HOH	0	0.005	0.002	40.996	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	674	HOH	0	0.002	0.001	29.520	0.002	0.002	0.000	0.000	0.000	0.000
593	A	675	HOH	0	-0.011	-0.005	13.428	-0.011	-0.011	0.000	0.000	0.000	0.000
594	A	676	HOH	0	0.039	0.022	33.962	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	677	HOH	0	-0.037	-0.022	29.496	0.004	0.004	0.000	0.000	0.000	0.000
596	A	678	HOH	0	-0.001	-0.003	26.994	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	679	HOH	0	-0.004	-0.004	22.502	-0.006	-0.006	0.000	0.000	0.000	0.000
598	A	680	HOH	0	-0.004	-0.018	47.339	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	681	HOH	0	0.051	0.032	27.571	-0.004	-0.004	0.000	0.000	0.000	0.000
600	A	682	HOH	0	-0.028	-0.024	20.392	-0.008	-0.008	0.000	0.000	0.000	0.000
601	A	683	HOH	0	0.009	0.007	33.038	0.001	0.001	0.000	0.000	0.000	0.000
602	A	684	HOH	0	0.002	-0.001	49.906	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	685	HOH	0	-0.031	-0.025	37.414	0.000	0.000	0.000	0.000	0.000	0.000
604	A	686	HOH	0	-0.043	-0.038	36.587	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	687	HOH	0	0.025	0.016	35.696	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	688	HOH	0	0.015	0.009	49.098	0.000	0.000	0.000	0.000	0.000	0.000
607	A	689	HOH	0	-0.008	-0.004	29.653	0.001	0.001	0.000	0.000	0.000	0.000
608	A	690	HOH	0	-0.016	-0.015	25.568	0.002	0.002	0.000	0.000	0.000	0.000
609	A	691	HOH	0	0.054	0.044	43.997	-0.002	-0.002	0.000	0.000	0.000	0.000
610	A	692	HOH	0	0.034	0.022	15.537	-0.042	-0.042	0.000	0.000	0.000	0.000
611	A	693	HOH	0	-0.001	-0.003	26.344	0.002	0.002	0.000	0.000	0.000	0.000
612	A	694	HOH	0	-0.014	-0.009	25.449	0.001	0.001	0.000	0.000	0.000	0.000
613	A	695	HOH	0	0.006	-0.002	39.569	-0.003	-0.003	0.000	0.000	0.000	0.000
614	A	696	HOH	0	0.008	-0.004	15.571	-0.007	-0.007	0.000	0.000	0.000	0.000
615	A	697	HOH	0	0.026	0.019	40.026	-0.002	-0.002	0.000	0.000	0.000	0.000
616	C	401	HOH	0	0.001	-0.006	44.102	-0.002	-0.002	0.000	0.000	0.000	0.000
617	C	402	HOH	0	-0.033	-0.004	38.893	0.000	0.000	0.000	0.000	0.000	0.000
618	C	403	HOH	0	-0.038	-0.035	42.889	0.002	0.002	0.000	0.000	0.000	0.000
619	C	404	HOH	0	0.009	0.006	42.163	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)