FMO DATABASE

FMODB ID: 144VZ

Calculation Name: 7DVP-AC-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7DVP

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	618
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5949334.50773
FMO2-HF: Nuclear repulsion	5800840.214229
FMO2-HF: Total energy	-148494.293501
FMO2-MP2: Total energy	-148907.905334

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.
-42.32	-60.158	46.57	-18.794	-9.937	-0.005

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 : 0.029 / q_NPA : 0.040

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	0.028	0.012	3.795	-4.324	-1.683	-0.017	-1.508	-1.115	0.008
4	A	4	ARG	1	0.919	0.952	6.692	0.946	0.946	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.858	0.951	10.038	0.165	0.165	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.017	0.023	8.115	0.074	0.074	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.035	0.022	13.048	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	-0.008	15.253	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.002	-0.010	15.961	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.042	-0.002	18.591	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.012	0.022	22.105	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.874	0.925	22.494	0.275	0.275	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.032	24.876	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.761	-0.818	24.104	-0.211	-0.211	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.039	-0.003	28.106	0.013	0.013	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.040	-0.020	29.999	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.034	0.022	30.116	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	0.012	33.004	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.002	0.002	36.643	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	-0.003	39.069	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.018	-0.021	41.815	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.008	0.014	44.831	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	0.002	47.892	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.010	0.003	48.337	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	-0.001	44.041	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.029	-0.008	40.649	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.012	-0.007	38.349	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.048	-0.024	34.400	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.007	36.437	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.019	-0.010	30.895	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.027	34.765	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.019	0.012	31.804	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.747	-0.852	35.890	-0.101	-0.101	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.795	-0.849	38.454	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.015	-0.003	39.908	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.016	-0.009	38.575	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.022	-0.015	36.498	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.002	-0.001	37.352	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.053	0.029	37.263	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.851	0.894	39.921	0.062	0.062	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.023	0.013	41.733	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.009	0.013	42.640	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.019	-0.002	44.297	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.039	0.011	46.950	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.044	0.021	47.929	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.032	0.014	48.953	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.877	-0.936	49.948	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.853	-0.925	50.594	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.038	-0.017	45.616	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.002	0.023	47.822	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.003	-0.020	49.707	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.015	0.045	48.005	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.043	0.028	50.829	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.024	-0.023	45.266	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.816	-0.858	50.357	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.794	-0.848	52.666	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.017	-0.006	50.834	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.004	0.002	48.874	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.034	-0.006	52.225	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.788	0.886	55.567	0.037	0.037	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.808	0.922	51.104	0.046	0.046	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.046	0.006	54.224	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.026	-0.002	51.067	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.023	0.022	50.593	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.057	-0.006	52.023	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.039	0.031	46.184	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	0.012	45.855	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.013	41.115	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.017	0.005	41.417	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.067	0.042	37.875	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.035	0.022	37.214	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.020	-0.021	37.924	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.005	0.018	41.051	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.008	0.019	42.414	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.004	0.007	40.237	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.942	0.984	44.867	0.056	0.056	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.010	45.770	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.067	-0.040	48.109	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.017	0.010	48.992	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.022	0.012	47.369	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.008	0.017	46.500	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.031	0.041	45.674	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.004	0.018	40.950	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.013	0.017	41.241	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.011	0.013	40.534	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.019	0.020	37.708	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.021	41.104	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.856	0.930	40.954	0.073	0.073	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.009	-0.020	42.592	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.847	0.913	43.304	0.068	0.068	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.012	0.008	41.999	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.828	-0.905	45.300	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.011	41.806	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.006	40.290	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.006	-0.006	33.784	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.014	0.011	36.450	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.861	0.935	31.329	0.128	0.128	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.008	0.005	31.287	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.026	0.006	27.833	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.880	0.912	27.257	0.179	0.179	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.077	-0.042	28.260	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.836	0.874	28.379	0.169	0.169	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.008	0.008	30.088	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.018	0.015	27.842	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.842	0.911	30.451	0.094	0.094	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.006	0.013	25.830	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.072	0.052	27.476	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.011	0.008	26.937	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.023	0.002	24.034	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.042	0.003	22.118	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.017	-0.039	18.033	0.016	0.016	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	0.003	21.063	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.018	18.895	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.016	21.096	0.024	0.024	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.010	23.389	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.081	0.063	25.498	0.017	0.017	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.081	-0.023	27.836	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.023	0.003	30.299	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.008	-0.005	34.196	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.046	0.026	35.007	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.065	-0.016	32.684	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.035	-0.003	27.411	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.015	28.024	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.012	23.921	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.008	19.246	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	-0.005	19.299	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.009	0.008	16.539	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.001	0.015	19.234	0.029	0.029	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.053	0.033	21.039	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.023	0.021	22.741	0.020	0.020	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.742	0.841	22.873	0.102	0.102	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.027	26.348	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.019	0.010	29.391	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.004	-0.008	30.787	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.007	0.006	30.792	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.007	-0.001	26.428	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.899	0.945	24.665	0.089	0.089	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.031	0.029	25.087	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.015	-0.004	26.039	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.007	-0.005	27.821	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.076	0.052	31.072	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.103	0.060	34.242	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.016	0.020	36.920	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.001	0.017	32.102	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.058	0.008	33.420	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.062	0.006	34.943	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.071	-0.038	29.476	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.005	-0.007	27.975	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.034	-0.026	25.591	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.035	21.359	0.011	0.011	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	0.015	20.539	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.019	0.003	19.829	0.028	0.028	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.818	-0.874	19.568	-0.348	-0.348	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.013	0.018	19.258	0.027	0.027	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.833	-0.881	21.582	-0.244	-0.244	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.809	-0.760	23.485	-0.162	-0.162	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.038	0.024	24.188	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.011	0.007	24.888	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.022	-0.006	25.979	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.034	0.020	26.258	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.018	0.015	28.095	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.017	0.028	29.938	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.003	-0.003	31.161	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.000	-0.009	33.016	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.019	-0.011	35.754	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.765	-0.822	33.946	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.014	0.001	35.314	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.054	0.026	36.614	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.044	-0.018	34.113	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.053	0.030	33.213	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.074	0.006	29.779	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.042	-0.038	30.149	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.038	0.015	31.887	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	0.000	33.548	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.010	34.387	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.721	-0.837	32.682	-0.108	-0.108	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.011	-0.008	31.139	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.871	-0.886	34.711	-0.090	-0.090	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	0.010	37.152	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.003	-0.016	37.664	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.043	0.007	36.523	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.043	-0.001	30.561	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.063	0.037	34.645	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.009	0.024	36.327	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	0.006	34.857	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.024	40.115	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.673	-0.779	41.415	-0.062	-0.062	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.850	0.925	42.750	0.047	0.047	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.034	0.028	43.741	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.003	0.000	44.880	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.038	0.014	44.372	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.041	0.050	41.192	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	-0.006	39.220	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.040	0.032	34.274	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	0.010	36.428	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.016	0.011	34.742	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.738	-0.831	28.333	-0.082	-0.082	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.002	0.016	29.068	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.046	-0.023	22.987	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.015	-0.001	22.136	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.021	-0.021	21.708	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.020	0.008	20.532	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.021	0.018	18.176	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.021	0.010	16.812	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	-0.005	16.668	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.019	15.005	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.018	-0.017	12.045	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.002	11.861	0.016	0.016	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.026	12.220	0.015	0.015	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.018	8.515	-0.063	-0.063	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.016	-0.002	7.546	-0.113	-0.113	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.039	0.033	7.675	0.012	0.012	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.014	0.011	5.968	-0.047	-0.047	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.001	-0.010	3.582	-1.923	-1.234	0.022	-0.218	-0.492	-0.001
215	A	215	GLY	0	0.027	0.028	3.721	-1.382	-0.804	0.001	-0.373	-0.206	-0.002
216	A	216	ASP	-1	-0.850	-0.879	6.381	0.785	0.785	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.868	0.897	9.010	-0.096	-0.096	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.081	-0.022	12.497	-0.058	-0.058	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.073	0.037	11.532	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.025	14.558	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.009	-0.011	17.927	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.980	1.000	21.507	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.023	0.007	24.067	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.067	0.022	24.542	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.028	-0.024	26.169	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.012	0.022	28.686	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.069	0.031	27.863	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.056	-0.033	30.341	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.774	-0.834	31.823	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.005	-0.007	24.338	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.019	0.008	29.348	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.024	0.025	31.027	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.061	-0.019	28.685	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.039	0.014	27.899	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.006	29.100	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.833	0.903	32.423	0.006	0.006	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.004	0.015	27.883	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.062	-0.042	28.810	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.045	0.015	21.721	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.756	-0.804	26.585	-0.096	-0.096	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.034	0.005	27.908	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.024	0.013	23.738	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	-0.009	27.629	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.003	-0.029	27.505	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.776	-0.854	27.668	-0.123	-0.123	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.030	0.026	23.968	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.038	-0.017	23.015	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.784	-0.844	23.161	-0.100	-0.100	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.005	0.024	20.442	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.011	0.007	17.786	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.028	18.809	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.012	-0.002	16.973	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.050	0.029	12.273	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.059	-0.023	14.965	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.004	0.001	17.659	0.016	0.016	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.011	0.015	9.228	0.030	0.030	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.001	-0.009	11.723	0.020	0.020	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.067	0.058	14.244	0.031	0.031	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.024	14.600	0.022	0.022	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.040	0.045	18.320	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.031	0.011	20.517	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.043	-0.027	21.812	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.758	-0.819	21.445	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.012	0.028	14.677	0.027	0.027	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.067	-0.029	19.854	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.016	22.945	0.008	0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.015	-0.003	18.463	0.008	0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.020	0.000	19.931	0.013	0.013	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.834	0.909	21.339	0.010	0.010	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.798	-0.851	22.671	0.067	0.067	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.009	0.004	17.376	0.009	0.009	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.042	-0.010	21.965	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.003	0.023	24.862	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.017	0.018	24.228	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.040	0.049	23.444	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.032	-0.009	16.822	0.015	0.015	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.022	-0.022	19.631	0.022	0.022	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.000	0.012	20.832	0.013	0.013	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.842	0.937	13.268	-0.337	-0.337	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.014	0.004	13.345	0.014	0.014	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.010	0.014	11.560	0.066	0.066	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.022	0.015	6.593	-0.036	-0.036	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.007	0.023	9.372	-0.142	-0.142	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.042	-0.014	11.473	-0.116	-0.116	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.035	-0.001	14.706	0.036	0.036	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.044	-0.015	17.778	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.009	0.003	17.288	0.010	0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.701	-0.791	14.793	-0.149	-0.149	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.728	-0.811	17.228	-0.126	-0.126	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.751	-0.836	17.877	-0.167	-0.167	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.024	-0.014	12.107	-0.040	-0.040	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.011	0.010	15.706	0.018	0.018	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	0.001	15.236	-0.058	-0.058	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.007	0.020	14.840	-0.062	-0.062	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.688	-0.763	13.831	-0.483	-0.483	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.025	0.007	9.777	-0.162	-0.162	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.042	0.003	9.895	-0.186	-0.186	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.828	0.930	10.863	0.642	0.642	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.056	-0.036	6.811	-0.341	-0.341	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.041	-0.006	5.433	-0.628	-0.628	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.043	0.035	4.638	0.296	0.342	-0.001	-0.007	-0.038	0.000
302	A	302	GLY	0	0.049	0.031	6.337	-0.020	-0.020	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.046	-0.020	8.445	0.047	0.047	0.000	0.000	0.000	0.000
304	A	304	THR	0	0.014	0.012	7.526	-0.070	-0.070	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.063	-0.013	4.128	0.131	0.255	-0.001	-0.019	-0.104	0.000
306	A	306	GLN	-1	-0.790	-0.803	7.268	0.057	0.057	0.000	0.000	0.000	0.000
307	C	0	ACE	0	0.031	0.009	43.535	0.000	0.000	0.000	0.000	0.000	0.000
308	C	1	THR	0	-0.029	-0.028	42.579	0.001	0.001	0.000	0.000	0.000	0.000
309	C	2	SER	0	-0.007	0.016	44.012	0.000	0.000	0.000	0.000	0.000	0.000
310	C	3	ALA	0	0.022	0.028	40.397	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	4	VAL	0	-0.019	0.003	39.412	0.003	0.003	0.000	0.000	0.000	0.000
312	C	5	LEU	0	0.047	0.013	39.170	-0.005	-0.005	0.000	0.000	0.000	0.000
313	C	6	GLN	0	0.007	0.027	34.430	-0.003	-0.003	0.000	0.000	0.000	0.000
314	C	7	SER	0	-0.036	-0.040	37.746	-0.005	-0.005	0.000	0.000	0.000	0.000
315	C	8	GLY	0	0.034	0.003	40.296	0.001	0.001	0.000	0.000	0.000	0.000
316	C	9	PHE	0	-0.032	-0.011	41.034	0.002	0.002	0.000	0.000	0.000	0.000
317	C	10	ARG	1	0.802	0.879	42.567	0.062	0.062	0.000	0.000	0.000	0.000
318	C	11	NME	0	0.034	0.032	45.671	0.001	0.001	0.000	0.000	0.000	0.000
319	A	401	HOH	0	-0.004	-0.033	46.982	0.000	0.000	0.000	0.000	0.000	0.000
320	A	402	HOH	0	-0.015	-0.012	47.275	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	403	HOH	0	-0.013	-0.023	11.356	-0.034	-0.034	0.000	0.000	0.000	0.000
322	A	404	HOH	0	0.001	-0.019	21.279	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	405	HOH	0	0.038	0.026	28.967	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	406	HOH	0	-0.058	-0.052	23.576	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	407	HOH	0	-0.070	-0.055	19.917	0.006	0.006	0.000	0.000	0.000	0.000
326	A	408	HOH	0	0.023	0.025	15.307	0.015	0.015	0.000	0.000	0.000	0.000
327	A	409	HOH	0	-0.011	-0.006	18.399	-0.024	-0.024	0.000	0.000	0.000	0.000
328	A	410	HOH	0	0.015	-0.004	26.322	0.001	0.001	0.000	0.000	0.000	0.000
329	A	411	HOH	0	-0.021	-0.016	16.823	0.007	0.007	0.000	0.000	0.000	0.000
330	A	412	HOH	0	0.004	-0.008	42.048	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	413	HOH	0	0.002	-0.018	32.005	0.000	0.000	0.000	0.000	0.000	0.000
332	A	414	HOH	0	-0.024	-0.020	18.871	0.004	0.004	0.000	0.000	0.000	0.000
333	A	415	HOH	0	-0.058	-0.042	28.577	0.000	0.000	0.000	0.000	0.000	0.000
334	A	416	HOH	0	0.013	0.002	20.191	0.015	0.015	0.000	0.000	0.000	0.000
335	A	417	HOH	0	-0.021	-0.022	11.690	0.028	0.028	0.000	0.000	0.000	0.000
336	A	418	HOH	0	-0.018	-0.019	27.797	0.002	0.002	0.000	0.000	0.000	0.000
337	A	419	HOH	0	0.023	0.004	51.575	0.000	0.000	0.000	0.000	0.000	0.000
338	A	420	HOH	0	-0.041	-0.037	15.882	-0.032	-0.032	0.000	0.000	0.000	0.000
339	A	421	HOH	0	-0.014	-0.017	21.356	0.005	0.005	0.000	0.000	0.000	0.000
340	A	422	HOH	0	-0.035	-0.023	43.385	0.001	0.001	0.000	0.000	0.000	0.000
341	A	423	HOH	0	-0.001	-0.011	26.633	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	424	HOH	0	-0.053	-0.043	27.638	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	425	HOH	0	-0.026	-0.021	24.204	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	426	HOH	0	-0.057	-0.043	5.124	0.028	0.064	-0.001	-0.001	-0.035	0.000
345	A	427	HOH	0	-0.028	-0.027	49.009	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	428	HOH	0	-0.040	-0.054	18.242	-0.015	-0.015	0.000	0.000	0.000	0.000
347	A	429	HOH	0	-0.025	-0.012	19.730	0.012	0.012	0.000	0.000	0.000	0.000
348	A	430	HOH	0	-0.039	-0.028	9.290	0.079	0.079	0.000	0.000	0.000	0.000
349	A	431	HOH	0	0.019	0.008	26.809	0.004	0.004	0.000	0.000	0.000	0.000
350	A	432	HOH	0	-0.016	-0.019	56.137	0.000	0.000	0.000	0.000	0.000	0.000
351	A	433	HOH	0	-0.002	0.001	28.715	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	434	HOH	0	-0.024	-0.012	27.516	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	435	HOH	0	0.019	-0.003	53.135	0.001	0.001	0.000	0.000	0.000	0.000
354	A	436	HOH	0	-0.004	0.001	15.303	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	437	HOH	0	-0.015	-0.021	3.444	-2.112	-1.497	0.011	-0.393	-0.233	0.002
356	A	438	HOH	0	-0.005	-0.002	24.823	0.004	0.004	0.000	0.000	0.000	0.000
357	A	439	HOH	0	-0.036	-0.034	19.389	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	440	HOH	0	-0.038	-0.028	25.846	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	441	HOH	0	-0.076	-0.069	46.102	0.001	0.001	0.000	0.000	0.000	0.000
360	A	442	HOH	0	-0.013	-0.019	24.942	0.009	0.009	0.000	0.000	0.000	0.000
361	A	443	HOH	0	0.001	-0.002	28.645	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	444	HOH	0	-0.009	-0.022	28.652	0.002	0.002	0.000	0.000	0.000	0.000
363	A	445	HOH	0	-0.030	-0.032	28.905	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	446	HOH	0	-0.033	-0.024	48.616	0.000	0.000	0.000	0.000	0.000	0.000
365	A	447	HOH	0	0.014	0.001	46.495	0.001	0.001	0.000	0.000	0.000	0.000
366	A	448	HOH	0	-0.027	-0.027	24.554	0.004	0.004	0.000	0.000	0.000	0.000
367	A	449	HOH	0	-0.019	-0.015	44.418	0.000	0.000	0.000	0.000	0.000	0.000
368	A	450	HOH	0	-0.011	-0.017	51.141	0.001	0.001	0.000	0.000	0.000	0.000
369	A	451	HOH	0	-0.031	-0.027	20.025	0.002	0.002	0.000	0.000	0.000	0.000
370	A	452	HOH	0	-0.029	-0.039	19.369	0.007	0.007	0.000	0.000	0.000	0.000
371	A	453	HOH	0	-0.031	-0.026	23.269	0.000	0.000	0.000	0.000	0.000	0.000
372	A	454	HOH	0	0.028	0.004	17.832	0.020	0.020	0.000	0.000	0.000	0.000
373	A	455	HOH	0	-0.021	-0.031	2.953	0.380	1.017	0.062	-0.372	-0.327	-0.002
374	A	456	HOH	0	-0.024	-0.033	33.236	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	457	HOH	0	-0.026	-0.035	16.099	-0.023	-0.023	0.000	0.000	0.000	0.000
376	A	458	HOH	0	-0.009	-0.004	15.984	0.006	0.006	0.000	0.000	0.000	0.000
377	A	459	HOH	0	-0.008	-0.025	31.584	0.001	0.001	0.000	0.000	0.000	0.000
378	A	460	HOH	0	0.012	0.012	32.111	0.002	0.002	0.000	0.000	0.000	0.000
379	A	461	HOH	0	-0.006	-0.018	26.665	0.001	0.001	0.000	0.000	0.000	0.000
380	A	462	HOH	0	-0.025	-0.020	30.799	0.002	0.002	0.000	0.000	0.000	0.000
381	A	463	HOH	0	-0.057	-0.044	36.824	0.002	0.002	0.000	0.000	0.000	0.000
382	A	464	HOH	0	0.024	0.006	10.421	0.036	0.036	0.000	0.000	0.000	0.000
383	A	465	HOH	0	0.034	0.018	23.036	0.007	0.007	0.000	0.000	0.000	0.000
384	A	466	HOH	0	-0.034	-0.034	23.840	0.005	0.005	0.000	0.000	0.000	0.000
385	A	467	HOH	0	0.007	0.005	3.037	-2.881	-1.537	0.267	-0.805	-0.806	-0.009
386	A	468	HOH	0	-0.020	-0.044	16.216	-0.013	-0.013	0.000	0.000	0.000	0.000
387	A	469	HOH	0	-0.027	-0.022	35.205	0.002	0.002	0.000	0.000	0.000	0.000
388	A	470	HOH	0	-0.009	-0.018	22.224	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	471	HOH	0	0.020	0.016	33.963	0.002	0.002	0.000	0.000	0.000	0.000
390	A	472	HOH	0	-0.007	-0.010	20.173	0.014	0.014	0.000	0.000	0.000	0.000
391	A	473	HOH	0	0.006	0.000	23.465	0.001	0.001	0.000	0.000	0.000	0.000
392	A	474	HOH	0	-0.051	-0.038	39.724	0.000	0.000	0.000	0.000	0.000	0.000
393	A	475	HOH	0	-0.040	-0.040	25.243	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	476	HOH	0	-0.032	-0.038	17.159	0.000	0.000	0.000	0.000	0.000	0.000
395	A	477	HOH	0	-0.005	-0.002	37.649	0.001	0.001	0.000	0.000	0.000	0.000
396	A	478	HOH	0	0.006	0.001	36.959	0.002	0.002	0.000	0.000	0.000	0.000
397	A	479	HOH	0	-0.015	-0.019	27.053	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	480	HOH	0	-0.031	-0.027	22.008	0.008	0.008	0.000	0.000	0.000	0.000
399	A	481	HOH	0	-0.017	-0.016	41.804	0.000	0.000	0.000	0.000	0.000	0.000
400	A	482	HOH	0	-0.032	-0.027	18.791	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	483	HOH	0	0.005	0.002	11.545	-0.030	-0.030	0.000	0.000	0.000	0.000
402	A	484	HOH	0	-0.035	-0.040	18.346	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	485	HOH	0	0.025	-0.001	36.234	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	486	HOH	0	-0.014	-0.015	9.014	0.058	0.058	0.000	0.000	0.000	0.000
405	A	487	HOH	0	0.005	0.003	32.026	0.004	0.004	0.000	0.000	0.000	0.000
406	A	488	HOH	0	-0.036	-0.028	34.268	0.001	0.001	0.000	0.000	0.000	0.000
407	A	489	HOH	0	-0.002	-0.002	47.995	0.001	0.001	0.000	0.000	0.000	0.000
408	A	490	HOH	0	-0.004	-0.017	28.545	0.001	0.001	0.000	0.000	0.000	0.000
409	A	491	HOH	0	-0.003	-0.007	41.165	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	492	HOH	0	-0.046	-0.043	32.470	0.003	0.003	0.000	0.000	0.000	0.000
411	A	493	HOH	0	-0.048	-0.033	56.351	0.001	0.001	0.000	0.000	0.000	0.000
412	A	494	HOH	0	-0.041	-0.035	55.123	0.000	0.000	0.000	0.000	0.000	0.000
413	A	495	HOH	0	-0.007	-0.003	38.496	0.000	0.000	0.000	0.000	0.000	0.000
414	A	496	HOH	0	-0.024	-0.027	46.166	0.001	0.001	0.000	0.000	0.000	0.000
415	A	497	HOH	0	-0.018	-0.021	34.946	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	498	HOH	0	-0.017	-0.016	37.442	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	499	HOH	0	-0.015	-0.004	33.996	0.001	0.001	0.000	0.000	0.000	0.000
418	A	500	HOH	0	-0.018	-0.015	21.055	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	501	HOH	0	0.017	0.006	25.694	0.005	0.005	0.000	0.000	0.000	0.000
420	A	502	HOH	0	-0.015	-0.009	28.641	0.003	0.003	0.000	0.000	0.000	0.000
421	A	503	HOH	0	-0.030	-0.020	13.964	0.036	0.036	0.000	0.000	0.000	0.000
422	A	504	HOH	0	-0.040	-0.034	53.668	0.001	0.001	0.000	0.000	0.000	0.000
423	A	505	HOH	0	-0.015	-0.016	13.026	0.002	0.002	0.000	0.000	0.000	0.000
424	A	506	HOH	0	-0.028	-0.015	8.641	0.193	0.193	0.000	0.000	0.000	0.000
425	A	507	HOH	0	-0.001	-0.010	20.765	0.002	0.002	0.000	0.000	0.000	0.000
426	A	508	HOH	0	0.002	-0.005	43.416	0.000	0.000	0.000	0.000	0.000	0.000
427	A	509	HOH	0	0.014	0.003	27.300	0.002	0.002	0.000	0.000	0.000	0.000
428	A	510	HOH	0	-0.028	-0.020	31.153	0.002	0.002	0.000	0.000	0.000	0.000
429	A	511	HOH	0	0.018	0.015	31.120	0.001	0.001	0.000	0.000	0.000	0.000
430	A	512	HOH	0	-0.007	-0.013	38.324	0.000	0.000	0.000	0.000	0.000	0.000
431	A	513	HOH	0	-0.012	0.000	1.682	-10.719	-17.520	14.199	-5.016	-2.382	-0.041
432	A	514	HOH	0	-0.042	-0.033	18.371	0.005	0.005	0.000	0.000	0.000	0.000
433	A	515	HOH	0	0.050	0.032	33.250	0.002	0.002	0.000	0.000	0.000	0.000
434	A	516	HOH	0	-0.006	-0.006	33.284	0.002	0.002	0.000	0.000	0.000	0.000
435	A	517	HOH	0	-0.034	-0.034	40.822	0.000	0.000	0.000	0.000	0.000	0.000
436	A	518	HOH	0	-0.006	-0.017	21.489	-0.008	-0.008	0.000	0.000	0.000	0.000
437	A	519	HOH	0	-0.038	-0.040	8.138	0.018	0.018	0.000	0.000	0.000	0.000
438	A	520	HOH	0	0.010	-0.002	48.610	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	521	HOH	0	0.003	0.000	7.330	-0.101	-0.101	0.000	0.000	0.000	0.000
440	A	522	HOH	0	-0.036	-0.024	35.927	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	523	HOH	0	-0.032	-0.034	11.115	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	524	HOH	0	-0.062	-0.044	25.019	0.004	0.004	0.000	0.000	0.000	0.000
443	A	525	HOH	0	-0.037	-0.035	28.685	0.003	0.003	0.000	0.000	0.000	0.000
444	A	526	HOH	0	-0.019	-0.005	33.512	0.002	0.002	0.000	0.000	0.000	0.000
445	A	527	HOH	0	-0.028	-0.031	50.245	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	528	HOH	0	-0.035	-0.027	46.598	0.001	0.001	0.000	0.000	0.000	0.000
447	A	529	HOH	0	0.007	-0.010	31.663	0.004	0.004	0.000	0.000	0.000	0.000
448	A	530	HOH	0	-0.026	-0.017	29.197	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	531	HOH	0	-0.053	-0.055	28.759	0.000	0.000	0.000	0.000	0.000	0.000
450	A	532	HOH	0	0.011	-0.011	38.006	0.000	0.000	0.000	0.000	0.000	0.000
451	A	533	HOH	0	-0.001	-0.010	5.809	0.089	0.089	0.000	0.000	0.000	0.000
452	A	534	HOH	0	-0.051	-0.038	12.783	0.015	0.015	0.000	0.000	0.000	0.000
453	A	535	HOH	0	-0.014	-0.015	29.697	0.001	0.001	0.000	0.000	0.000	0.000
454	A	536	HOH	0	-0.021	-0.025	18.682	-0.018	-0.018	0.000	0.000	0.000	0.000
455	A	537	HOH	0	-0.010	-0.019	31.068	0.001	0.001	0.000	0.000	0.000	0.000
456	A	538	HOH	0	-0.021	-0.024	23.866	0.006	0.006	0.000	0.000	0.000	0.000
457	A	539	HOH	0	-0.006	-0.007	12.359	0.007	0.007	0.000	0.000	0.000	0.000
458	A	540	HOH	0	-0.007	-0.008	28.210	0.000	0.000	0.000	0.000	0.000	0.000
459	A	541	HOH	0	-0.048	-0.038	28.835	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	542	HOH	0	0.004	0.003	27.371	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	543	HOH	0	0.007	-0.005	48.582	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	544	HOH	0	-0.020	-0.007	12.001	-0.063	-0.063	0.000	0.000	0.000	0.000
463	A	545	HOH	0	-0.003	-0.005	42.537	0.002	0.002	0.000	0.000	0.000	0.000
464	A	546	HOH	0	-0.047	-0.044	27.635	0.004	0.004	0.000	0.000	0.000	0.000
465	A	547	HOH	0	-0.024	-0.024	31.460	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	548	HOH	0	-0.020	-0.013	45.028	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	549	HOH	0	0.022	0.017	50.473	0.000	0.000	0.000	0.000	0.000	0.000
468	A	550	HOH	0	0.002	-0.039	43.298	0.001	0.001	0.000	0.000	0.000	0.000
469	A	551	HOH	0	-0.006	-0.017	35.823	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	552	HOH	0	-0.010	-0.011	49.079	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	553	HOH	0	-0.012	-0.010	40.513	0.001	0.001	0.000	0.000	0.000	0.000
472	A	554	HOH	0	-0.011	-0.017	46.045	0.001	0.001	0.000	0.000	0.000	0.000
473	A	555	HOH	0	-0.008	-0.006	1.740	-10.448	-16.498	11.998	-3.754	-2.194	0.041
474	A	556	HOH	0	-0.004	-0.007	50.585	0.000	0.000	0.000	0.000	0.000	0.000
475	A	557	HOH	0	-0.006	-0.017	11.203	0.001	0.001	0.000	0.000	0.000	0.000
476	A	558	HOH	0	0.002	0.000	32.721	0.000	0.000	0.000	0.000	0.000	0.000
477	A	559	HOH	0	-0.013	-0.014	52.843	0.000	0.000	0.000	0.000	0.000	0.000
478	A	560	HOH	0	0.022	0.006	25.481	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	561	HOH	0	0.004	-0.004	13.965	-0.045	-0.045	0.000	0.000	0.000	0.000
480	A	562	HOH	0	-0.026	-0.025	35.196	0.003	0.003	0.000	0.000	0.000	0.000
481	A	563	HOH	0	-0.003	-0.009	41.837	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	564	HOH	0	-0.049	-0.038	25.683	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	565	HOH	0	0.003	-0.003	34.504	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	566	HOH	0	-0.006	-0.001	50.890	0.000	0.000	0.000	0.000	0.000	0.000
485	A	567	HOH	0	0.042	0.034	47.090	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	568	HOH	0	-0.016	-0.014	25.068	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	569	HOH	0	-0.031	-0.035	37.094	0.002	0.002	0.000	0.000	0.000	0.000
488	A	570	HOH	0	-0.015	-0.023	12.515	-0.012	-0.012	0.000	0.000	0.000	0.000
489	A	571	HOH	0	-0.008	-0.016	53.302	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	572	HOH	0	0.018	0.008	32.175	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	573	HOH	0	0.009	-0.010	32.600	0.001	0.001	0.000	0.000	0.000	0.000
492	A	574	HOH	0	-0.006	-0.006	14.263	0.018	0.018	0.000	0.000	0.000	0.000
493	A	575	HOH	0	0.042	0.014	26.420	0.005	0.005	0.000	0.000	0.000	0.000
494	A	576	HOH	0	-0.042	-0.032	38.236	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	577	HOH	0	-0.039	-0.034	17.908	0.012	0.012	0.000	0.000	0.000	0.000
496	A	578	HOH	0	0.009	-0.004	17.835	-0.005	-0.005	0.000	0.000	0.000	0.000
497	A	579	HOH	0	0.012	0.010	14.874	0.004	0.004	0.000	0.000	0.000	0.000
498	A	580	HOH	0	0.003	-0.002	51.470	0.001	0.001	0.000	0.000	0.000	0.000
499	A	581	HOH	0	-0.045	-0.037	36.705	0.001	0.001	0.000	0.000	0.000	0.000
500	A	582	HOH	0	0.034	0.014	31.610	0.001	0.001	0.000	0.000	0.000	0.000
501	A	583	HOH	0	0.019	0.011	12.898	-0.029	-0.029	0.000	0.000	0.000	0.000
502	A	584	HOH	0	-0.005	-0.015	25.060	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	585	HOH	0	-0.001	-0.017	38.469	0.001	0.001	0.000	0.000	0.000	0.000
504	A	586	HOH	0	-0.001	-0.008	10.585	-0.025	-0.025	0.000	0.000	0.000	0.000
505	A	587	HOH	0	-0.005	-0.004	11.425	-0.050	-0.050	0.000	0.000	0.000	0.000
506	A	588	HOH	0	0.012	0.007	45.811	0.000	0.000	0.000	0.000	0.000	0.000
507	A	589	HOH	0	0.002	-0.003	53.044	0.000	0.000	0.000	0.000	0.000	0.000
508	A	590	HOH	0	0.022	0.010	26.965	0.002	0.002	0.000	0.000	0.000	0.000
509	A	591	HOH	0	0.009	-0.007	53.997	0.000	0.000	0.000	0.000	0.000	0.000
510	A	592	HOH	0	0.019	0.003	32.727	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	593	HOH	0	0.024	0.008	22.063	0.006	0.006	0.000	0.000	0.000	0.000
512	A	594	HOH	0	0.013	-0.006	19.559	-0.016	-0.016	0.000	0.000	0.000	0.000
513	A	595	HOH	0	-0.004	-0.010	32.123	0.000	0.000	0.000	0.000	0.000	0.000
514	A	596	HOH	0	-0.005	-0.005	32.232	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	597	HOH	0	0.008	-0.004	19.335	0.001	0.001	0.000	0.000	0.000	0.000
516	A	598	HOH	0	0.024	0.015	52.226	0.000	0.000	0.000	0.000	0.000	0.000
517	A	599	HOH	0	-0.022	-0.023	37.682	0.000	0.000	0.000	0.000	0.000	0.000
518	A	600	HOH	0	-0.011	-0.010	35.561	0.001	0.001	0.000	0.000	0.000	0.000
519	A	601	HOH	0	0.012	-0.007	49.635	0.001	0.001	0.000	0.000	0.000	0.000
520	A	602	HOH	0	0.002	-0.010	45.740	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	603	HOH	0	0.010	-0.006	13.613	0.005	0.005	0.000	0.000	0.000	0.000
522	A	604	HOH	0	-0.021	-0.021	19.897	-0.004	-0.004	0.000	0.000	0.000	0.000
523	A	605	HOH	0	-0.038	-0.025	39.001	0.002	0.002	0.000	0.000	0.000	0.000
524	A	606	HOH	0	0.045	0.031	40.791	0.000	0.000	0.000	0.000	0.000	0.000
525	A	607	HOH	0	-0.052	-0.045	45.609	0.001	0.001	0.000	0.000	0.000	0.000
526	A	608	HOH	0	0.002	-0.038	1.798	-9.144	-20.841	20.030	-6.328	-2.005	-0.001
527	A	609	HOH	0	-0.010	-0.020	29.979	0.003	0.003	0.000	0.000	0.000	0.000
528	A	610	HOH	0	-0.031	-0.023	27.271	0.006	0.006	0.000	0.000	0.000	0.000
529	A	611	HOH	0	-0.009	-0.011	34.601	0.003	0.003	0.000	0.000	0.000	0.000
530	A	612	HOH	0	-0.031	-0.028	52.207	0.000	0.000	0.000	0.000	0.000	0.000
531	A	613	HOH	0	0.010	-0.004	18.085	0.017	0.017	0.000	0.000	0.000	0.000
532	A	614	HOH	0	0.020	0.015	20.458	0.007	0.007	0.000	0.000	0.000	0.000
533	A	615	HOH	0	-0.036	-0.030	54.677	0.000	0.000	0.000	0.000	0.000	0.000
534	A	616	HOH	0	0.006	0.004	27.964	0.002	0.002	0.000	0.000	0.000	0.000
535	A	617	HOH	0	0.003	0.000	27.120	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	618	HOH	0	-0.013	-0.015	37.975	0.002	0.002	0.000	0.000	0.000	0.000
537	A	619	HOH	0	0.015	0.000	32.401	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	620	HOH	0	-0.018	-0.018	48.616	0.000	0.000	0.000	0.000	0.000	0.000
539	A	621	HOH	0	-0.011	-0.017	28.108	-0.005	-0.005	0.000	0.000	0.000	0.000
540	A	622	HOH	0	-0.011	-0.007	32.659	0.001	0.001	0.000	0.000	0.000	0.000
541	A	623	HOH	0	-0.012	-0.018	50.654	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	624	HOH	0	-0.029	-0.027	28.439	0.003	0.003	0.000	0.000	0.000	0.000
543	A	625	HOH	0	-0.017	-0.009	19.525	0.010	0.010	0.000	0.000	0.000	0.000
544	A	626	HOH	0	-0.003	-0.002	18.251	0.016	0.016	0.000	0.000	0.000	0.000
545	A	627	HOH	0	0.010	0.001	29.479	0.006	0.006	0.000	0.000	0.000	0.000
546	A	628	HOH	0	-0.034	-0.027	14.466	0.010	0.010	0.000	0.000	0.000	0.000
547	A	629	HOH	0	0.003	-0.008	6.084	0.303	0.303	0.000	0.000	0.000	0.000
548	A	630	HOH	0	-0.014	-0.005	51.557	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	631	HOH	0	-0.043	-0.046	10.477	0.004	0.004	0.000	0.000	0.000	0.000
550	A	632	HOH	0	-0.022	-0.026	33.953	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	633	HOH	0	0.013	0.001	53.778	0.000	0.000	0.000	0.000	0.000	0.000
552	A	634	HOH	0	-0.006	-0.011	17.704	0.005	0.005	0.000	0.000	0.000	0.000
553	A	635	HOH	0	-0.007	-0.008	22.265	0.007	0.007	0.000	0.000	0.000	0.000
554	A	636	HOH	0	0.004	0.008	51.291	0.001	0.001	0.000	0.000	0.000	0.000
555	A	637	HOH	0	0.019	0.013	16.361	0.018	0.018	0.000	0.000	0.000	0.000
556	A	638	HOH	0	-0.012	-0.005	25.730	0.008	0.008	0.000	0.000	0.000	0.000
557	A	639	HOH	0	-0.031	-0.026	21.534	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	640	HOH	0	0.012	0.016	44.954	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	641	HOH	0	0.011	0.002	13.345	0.043	0.043	0.000	0.000	0.000	0.000
560	A	642	HOH	0	-0.025	-0.024	37.256	0.000	0.000	0.000	0.000	0.000	0.000
561	A	643	HOH	0	-0.050	-0.040	29.221	0.002	0.002	0.000	0.000	0.000	0.000
562	A	644	HOH	0	-0.001	0.002	21.814	0.001	0.001	0.000	0.000	0.000	0.000
563	A	645	HOH	0	-0.013	-0.009	26.378	-0.002	-0.002	0.000	0.000	0.000	0.000
564	A	646	HOH	0	-0.010	-0.003	10.882	0.017	0.017	0.000	0.000	0.000	0.000
565	A	647	HOH	0	-0.017	-0.017	17.125	0.002	0.002	0.000	0.000	0.000	0.000
566	A	648	HOH	0	-0.025	-0.020	24.242	-0.006	-0.006	0.000	0.000	0.000	0.000
567	A	649	HOH	0	-0.030	-0.016	45.758	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	650	HOH	0	-0.009	-0.008	21.973	0.008	0.008	0.000	0.000	0.000	0.000
569	A	651	HOH	0	-0.019	-0.021	51.575	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	652	HOH	0	-0.024	-0.021	28.004	0.001	0.001	0.000	0.000	0.000	0.000
571	A	653	HOH	0	0.003	0.003	46.042	0.000	0.000	0.000	0.000	0.000	0.000
572	A	654	HOH	0	-0.030	-0.029	23.489	0.002	0.002	0.000	0.000	0.000	0.000
573	A	655	HOH	0	-0.026	-0.022	35.838	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	656	HOH	0	-0.055	-0.046	41.606	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	657	HOH	0	0.009	-0.044	25.224	0.000	0.000	0.000	0.000	0.000	0.000
576	A	658	HOH	0	-0.008	-0.010	18.599	-0.005	-0.005	0.000	0.000	0.000	0.000
577	A	659	HOH	0	-0.049	-0.035	10.819	0.065	0.065	0.000	0.000	0.000	0.000
578	A	660	HOH	0	-0.023	-0.017	22.539	0.006	0.006	0.000	0.000	0.000	0.000
579	A	661	HOH	0	-0.013	-0.012	36.684	0.001	0.001	0.000	0.000	0.000	0.000
580	A	662	HOH	0	-0.011	-0.008	19.501	0.001	0.001	0.000	0.000	0.000	0.000
581	A	663	HOH	0	0.002	-0.001	30.777	0.002	0.002	0.000	0.000	0.000	0.000
582	A	664	HOH	0	-0.021	-0.015	15.893	0.010	0.010	0.000	0.000	0.000	0.000
583	A	665	HOH	0	0.008	-0.001	52.528	0.000	0.000	0.000	0.000	0.000	0.000
584	A	666	HOH	0	0.014	0.005	25.666	0.000	0.000	0.000	0.000	0.000	0.000
585	A	667	HOH	0	-0.007	-0.010	23.983	0.002	0.002	0.000	0.000	0.000	0.000
586	A	668	HOH	0	-0.027	-0.024	39.056	0.002	0.002	0.000	0.000	0.000	0.000
587	A	669	HOH	0	0.024	0.015	36.234	0.000	0.000	0.000	0.000	0.000	0.000
588	A	670	HOH	0	0.009	0.003	20.161	-0.008	-0.008	0.000	0.000	0.000	0.000
589	A	671	HOH	0	-0.030	-0.035	14.136	0.005	0.005	0.000	0.000	0.000	0.000
590	A	672	HOH	0	-0.049	-0.036	21.629	0.004	0.004	0.000	0.000	0.000	0.000
591	A	673	HOH	0	0.008	0.009	30.604	0.001	0.001	0.000	0.000	0.000	0.000
592	A	674	HOH	0	-0.021	-0.020	20.939	0.001	0.001	0.000	0.000	0.000	0.000
593	A	675	HOH	0	-0.041	-0.033	30.571	0.001	0.001	0.000	0.000	0.000	0.000
594	A	676	HOH	0	-0.016	-0.016	44.565	0.000	0.000	0.000	0.000	0.000	0.000
595	A	677	HOH	0	0.012	0.001	27.808	-0.003	-0.003	0.000	0.000	0.000	0.000
596	A	678	HOH	0	-0.026	-0.021	55.802	0.001	0.001	0.000	0.000	0.000	0.000
597	A	679	HOH	0	-0.026	-0.023	22.855	0.005	0.005	0.000	0.000	0.000	0.000
598	A	680	HOH	0	-0.016	-0.007	52.021	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	681	HOH	0	0.042	0.017	26.441	0.004	0.004	0.000	0.000	0.000	0.000
600	A	682	HOH	0	-0.041	-0.027	29.867	0.003	0.003	0.000	0.000	0.000	0.000
601	A	683	HOH	0	0.003	0.002	28.817	0.002	0.002	0.000	0.000	0.000	0.000
602	A	684	HOH	0	-0.027	-0.017	15.067	-0.026	-0.026	0.000	0.000	0.000	0.000
603	A	685	HOH	0	0.026	0.010	37.492	-0.002	-0.002	0.000	0.000	0.000	0.000
604	A	686	HOH	0	-0.024	-0.018	35.406	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	687	HOH	0	0.027	0.023	33.115	-0.001	-0.001	0.000	0.000	0.000	0.000
606	A	688	HOH	0	0.022	0.011	39.153	0.000	0.000	0.000	0.000	0.000	0.000
607	A	689	HOH	0	-0.025	-0.020	28.053	0.004	0.004	0.000	0.000	0.000	0.000
608	A	690	HOH	0	-0.002	-0.004	16.112	0.013	0.013	0.000	0.000	0.000	0.000
609	A	691	HOH	0	0.025	0.020	16.542	0.010	0.010	0.000	0.000	0.000	0.000
610	A	692	HOH	0	0.022	0.018	21.740	0.002	0.002	0.000	0.000	0.000	0.000
611	C	101	HOH	0	-0.017	-0.026	43.988	0.002	0.002	0.000	0.000	0.000	0.000
612	C	102	HOH	0	0.010	-0.003	48.013	0.001	0.001	0.000	0.000	0.000	0.000
613	C	103	HOH	0	-0.032	-0.031	39.134	0.001	0.001	0.000	0.000	0.000	0.000
614	C	104	HOH	0	0.032	0.025	47.661	-0.001	-0.001	0.000	0.000	0.000	0.000
615	C	105	HOH	0	-0.004	-0.007	44.177	-0.001	-0.001	0.000	0.000	0.000	0.000
616	C	106	HOH	0	-0.020	-0.024	43.923	0.001	0.001	0.000	0.000	0.000	0.000
617	C	107	HOH	0	-0.035	-0.026	42.392	0.001	0.001	0.000	0.000	0.000	0.000
618	C	108	HOH	0	-0.039	-0.023	41.949	0.001	0.001	0.000	0.000	0.000	0.000

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