FMO DATABASE

FMODB ID: N3G7Q

Calculation Name: 6WLC-A-Xray120

Preferred Name:

Target Type:

Ligand Name: uridine-5'-monophosphate

ligand 3-letter code: U5P

PDB ID: 6WLC

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-05-12

Reference: K. Fukuzawa, K. Kato, C. Watanabe et. Al., Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins. J. Chem. Inf. Model. 2021, 61, 9, 4594-4612.

DOI: 10.1021/acs.jcim.1c00694

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	optHSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Selected crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	592
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6599010.102191
FMO2-HF: Nuclear repulsion	6442608.040779
FMO2-HF: Total energy	-156402.061413
FMO2-MP2: Total energy	-156851.871456

3D Structure

Snapshot

Ligand structure

U5P

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.
125.290	143.002	53.443	-27.782	-43.374	-0.190

Interactive mode: IFIE and PIEDA for fragment #349(A:401:U5P )

Summations of interaction energy for fragment #349(A:401:U5P )

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.
-96.117	-87.663	73.681	-33.185	-48.955	0.089

Interaction energy analysis for fragmet #349(A:401:U5P )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.066

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].
1	A	0	ALA	0	-0.028	-0.033	49.657	0.001	0.001	0.000	0.000	0.000	0.000
2	A	1	MET	0	-0.011	0.006	44.283	0.000	0.000	0.000	0.000	0.000	0.000
3	A	2	SER	0	0.030	0.012	45.282	-0.008	-0.008	0.000	0.000	0.000	0.000
4	A	3	LEU	0	0.055	0.039	41.519	0.015	0.015	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.758	-0.868	44.006	0.287	0.287	0.000	0.000	0.000	0.000
6	A	5	ASN	0	-0.042	-0.016	46.426	0.014	0.014	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.030	-0.014	39.698	0.011	0.011	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.019	0.005	42.332	0.015	0.015	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.018	0.015	43.333	0.006	0.006	0.000	0.000	0.000	0.000
10	A	9	ASN	0	-0.019	-0.017	42.920	0.007	0.007	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.002	0.009	38.820	0.011	0.011	0.000	0.000	0.000	0.000
12	A	11	VAL	0	-0.027	-0.010	41.309	0.009	0.009	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.065	-0.029	43.905	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.884	0.950	43.263	-0.349	-0.349	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.041	0.042	39.922	0.014	0.014	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.050	-0.024	37.246	0.024	0.024	0.000	0.000	0.000	0.000
17	A	16	PHE	0	-0.010	-0.006	38.526	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.817	-0.900	40.362	0.382	0.382	0.000	0.000	0.000	0.000
19	A	18	GLY	0	-0.004	0.007	43.124	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.063	-0.026	45.596	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.016	-0.013	48.133	0.002	0.002	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.016	0.012	50.890	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.842	-0.934	49.158	0.264	0.264	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.020	0.003	46.255	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	24	PRO	0	-0.008	-0.004	48.513	0.001	0.001	0.000	0.000	0.000	0.000
26	A	25	VAL	0	-0.005	-0.001	43.405	0.012	0.012	0.000	0.000	0.000	0.000
27	A	26	SER	0	0.008	-0.005	44.684	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	27	ILE	0	0.003	0.004	39.653	0.018	0.018	0.000	0.000	0.000	0.000
29	A	28	ILE	0	0.027	0.010	40.455	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	29	ASN	0	0.023	0.019	37.131	0.000	0.000	0.000	0.000	0.000	0.000
31	A	30	ASN	0	0.073	0.058	31.560	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	31	THR	0	0.021	0.019	34.602	0.036	0.036	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.043	-0.015	36.936	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	33	TYR	0	0.023	0.008	39.117	0.010	0.010	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.014	0.005	42.274	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.955	0.990	45.253	-0.232	-0.232	0.000	0.000	0.000	0.000
37	A	36	VAL	0	0.011	0.017	46.681	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.832	-0.880	49.582	0.251	0.251	0.000	0.000	0.000	0.000
39	A	38	GLY	0	-0.051	-0.019	52.744	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.019	0.000	48.167	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.808	-0.861	44.912	0.275	0.275	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.000	0.012	41.993	0.004	0.004	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.847	-0.923	35.360	0.463	0.463	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.059	-0.032	38.799	0.008	0.008	0.000	0.000	0.000	0.000
45	A	44	PHE	0	0.021	-0.001	31.555	0.017	0.017	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.744	-0.835	30.656	0.566	0.566	0.000	0.000	0.000	0.000
47	A	46	ASN	0	-0.073	-0.027	30.918	0.070	0.070	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.816	0.904	26.084	-0.694	-0.694	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.009	0.000	26.080	0.035	0.035	0.000	0.000	0.000	0.000
50	A	49	THR	0	0.019	0.014	25.044	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.011	0.022	27.988	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.066	0.030	31.142	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	VAL	0	0.065	0.041	34.503	0.015	0.015	0.000	0.000	0.000	0.000
54	A	53	ASN	0	0.014	-0.001	35.476	0.019	0.019	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.005	-0.005	34.231	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.003	0.004	31.548	0.015	0.015	0.000	0.000	0.000	0.000
57	A	56	PHE	0	0.044	0.025	33.209	0.018	0.018	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.746	-0.835	35.675	0.377	0.377	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.024	-0.023	31.605	0.007	0.007	0.000	0.000	0.000	0.000
60	A	59	TRP	0	0.068	0.039	30.560	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.009	0.016	32.898	0.011	0.011	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.807	0.903	35.725	-0.402	-0.402	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.847	0.942	30.714	-0.605	-0.605	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.000	0.002	30.947	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.032	0.034	31.505	0.048	0.048	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.921	0.984	33.180	-0.546	-0.546	0.000	0.000	0.000	0.000
67	A	66	PRO	0	0.020	0.016	29.696	0.035	0.035	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.010	0.012	26.709	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	68	PRO	0	0.006	0.006	24.266	0.051	0.051	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.658	-0.768	19.636	1.557	1.557	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.024	0.006	19.383	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	71	LYS	1	0.835	0.928	15.175	-2.137	-2.137	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.039	-0.006	17.524	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.028	-0.017	19.897	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	74	ASN	0	0.017	0.010	17.325	-0.212	-0.212	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.003	0.021	14.969	0.030	0.030	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.048	-0.016	18.194	-0.094	-0.094	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.010	0.014	20.833	-0.106	-0.106	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.017	-0.005	22.283	-0.093	-0.093	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.721	-0.819	23.861	0.709	0.709	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.026	-0.005	26.171	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.024	0.027	29.052	0.006	0.006	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.016	0.012	31.132	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	83	ASN	0	-0.067	-0.043	34.798	0.008	0.008	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.024	-0.018	31.953	0.010	0.010	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.052	0.037	30.182	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.034	-0.010	25.589	0.005	0.005	0.000	0.000	0.000	0.000
88	A	87	TRP	0	0.005	-0.005	27.056	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	88	ASP	-1	-0.734	-0.860	20.850	1.341	1.341	0.000	0.000	0.000	0.000
90	A	89	TYR	0	0.028	-0.013	23.509	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.834	0.940	16.935	-1.688	-1.688	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.856	0.922	18.722	-1.048	-1.048	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.821	-0.878	21.233	0.711	0.711	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.045	0.014	24.117	-0.080	-0.080	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.020	0.007	25.453	0.042	0.042	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.030	0.031	23.560	0.040	0.040	0.000	0.000	0.000	0.000
97	A	96	HIS	0	-0.026	-0.007	23.693	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	97	ILE	0	0.003	0.013	26.307	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	98	SER	0	0.029	0.024	27.932	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	99	THR	0	0.002	-0.014	30.922	0.036	0.036	0.000	0.000	0.000	0.000
101	A	100	ILE	0	-0.024	-0.010	33.632	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.024	0.008	36.391	0.007	0.007	0.000	0.000	0.000	0.000
103	A	102	VAL	0	-0.068	-0.018	35.043	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	CYS	0	0.012	0.011	36.406	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.027	-0.022	38.532	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.027	-0.015	37.258	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	106	THR	0	0.060	0.010	33.076	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.806	-0.823	34.758	0.409	0.409	0.000	0.000	0.000	0.000
109	A	108	ILE	0	0.033	0.023	33.140	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.023	-0.018	36.993	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	110	LYS	1	0.927	0.967	39.054	-0.264	-0.264	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.953	0.968	40.510	-0.271	-0.271	0.000	0.000	0.000	0.000
113	A	112	PRO	0	0.077	0.037	36.382	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	113	THR	0	-0.024	-0.016	38.030	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.848	-0.906	40.131	0.283	0.283	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.065	0.015	39.071	0.014	0.014	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.014	0.005	35.674	0.006	0.006	0.000	0.000	0.000	0.000
118	A	117	CYS	0	0.002	0.005	34.554	0.022	0.022	0.000	0.000	0.000	0.000
119	A	118	ALA	0	-0.009	0.018	34.090	0.020	0.020	0.000	0.000	0.000	0.000
120	A	119	PRO	0	0.007	-0.004	31.794	0.011	0.011	0.000	0.000	0.000	0.000
121	A	120	LEU	0	0.002	0.021	29.230	0.027	0.027	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.007	-0.011	26.260	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	122	VAL	0	-0.031	-0.009	28.338	0.037	0.037	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.011	0.001	28.217	0.001	0.001	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.014	-0.019	30.202	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.718	-0.838	32.348	0.603	0.603	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.007	-0.016	34.072	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.730	0.819	31.739	-0.642	-0.642	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.047	-0.004	36.963	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.833	-0.891	39.361	0.346	0.346	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.016	-0.005	42.229	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	GLN	0	0.033	0.001	35.934	0.016	0.016	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.025	0.023	37.533	0.009	0.009	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.880	-0.938	38.868	0.319	0.319	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.023	-0.007	38.759	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	135	PHE	0	0.014	0.017	31.859	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.813	0.899	36.778	-0.340	-0.340	0.000	0.000	0.000	0.000
138	A	137	ASN	0	-0.066	-0.043	39.216	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.010	0.020	35.454	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	139	ARG	1	0.826	0.908	34.325	-0.303	-0.303	0.000	0.000	0.000	0.000
141	A	140	ASN	0	-0.033	-0.008	30.088	0.009	0.009	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.032	0.017	30.638	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	142	VAL	0	0.008	0.004	25.912	0.006	0.006	0.000	0.000	0.000	0.000
144	A	143	LEU	0	-0.037	0.000	29.343	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.009	0.016	28.246	0.022	0.022	0.000	0.000	0.000	0.000
146	A	145	THR	0	-0.027	-0.038	31.241	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.708	-0.831	32.929	0.553	0.553	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.021	0.010	35.104	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.020	-0.017	36.475	0.014	0.014	0.000	0.000	0.000	0.000
150	A	149	VAL	0	-0.010	0.007	36.621	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	150	LYS	1	0.957	0.970	39.081	-0.269	-0.269	0.000	0.000	0.000	0.000
152	A	151	GLY	0	0.015	0.001	41.172	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.005	0.018	35.722	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	153	GLN	0	0.048	0.029	33.996	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	154	PRO	0	-0.020	0.009	32.106	0.016	0.016	0.000	0.000	0.000	0.000
156	A	155	SER	0	-0.011	-0.005	26.084	0.011	0.011	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.007	-0.001	27.547	0.006	0.006	0.000	0.000	0.000	0.000
158	A	157	GLY	0	0.059	0.042	24.788	0.041	0.041	0.000	0.000	0.000	0.000
159	A	158	PRO	0	0.019	0.041	21.485	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.973	1.004	23.610	-0.977	-0.977	0.000	0.000	0.000	0.000
161	A	160	GLN	0	0.006	0.018	19.693	-0.176	-0.176	0.000	0.000	0.000	0.000
162	A	161	ALA	0	-0.029	-0.010	24.426	0.004	0.004	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.010	-0.017	23.723	0.044	0.044	0.000	0.000	0.000	0.000
164	A	163	LEU	0	0.003	-0.009	25.629	-0.064	-0.064	0.000	0.000	0.000	0.000
165	A	164	ASN	0	0.008	0.006	28.867	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.048	0.031	25.122	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	166	VAL	0	-0.037	-0.006	24.425	0.082	0.082	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.062	-0.042	21.168	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.017	0.006	23.979	0.013	0.013	0.000	0.000	0.000	0.000
170	A	169	ILE	0	0.001	-0.003	24.667	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.008	0.001	27.817	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	171	GLU	-1	-0.838	-0.894	31.303	0.658	0.658	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.000	0.001	34.472	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	173	VAL	0	-0.034	-0.014	32.647	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.883	0.958	33.084	-0.557	-0.557	0.000	0.000	0.000	0.000
176	A	175	THR	0	0.034	0.004	27.928	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	176	GLN	0	-0.077	-0.011	27.285	0.059	0.059	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.050	-0.034	27.517	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	178	ASN	0	0.002	0.022	28.804	0.047	0.047	0.000	0.000	0.000	0.000
180	A	179	TYR	0	0.066	0.034	24.626	0.004	0.004	0.000	0.000	0.000	0.000
181	A	180	TYR	0	-0.012	-0.009	28.915	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	181	LYS	1	0.903	0.950	23.621	-0.714	-0.714	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.805	0.932	29.442	-0.397	-0.397	0.000	0.000	0.000	0.000
184	A	183	VAL	0	0.050	0.019	27.277	0.033	0.033	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.785	-0.876	30.518	0.310	0.310	0.000	0.000	0.000	0.000
186	A	185	GLY	0	-0.063	-0.041	33.456	-0.027	-0.027	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.059	-0.019	33.232	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	187	VAL	0	-0.024	-0.015	32.537	0.028	0.028	0.000	0.000	0.000	0.000
189	A	188	GLN	0	-0.006	-0.006	27.256	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	189	GLN	0	-0.026	-0.012	29.420	0.012	0.012	0.000	0.000	0.000	0.000
191	A	190	LEU	0	-0.027	-0.015	24.452	0.013	0.013	0.000	0.000	0.000	0.000
192	A	191	PRO	0	0.003	0.006	21.360	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.856	-0.906	23.349	0.604	0.604	0.000	0.000	0.000	0.000
194	A	193	THR	0	-0.054	-0.048	18.806	0.075	0.075	0.000	0.000	0.000	0.000
195	A	194	TYR	0	-0.016	-0.010	16.639	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	195	PHE	0	-0.022	-0.012	17.815	0.032	0.032	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.020	-0.018	12.841	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.007	0.022	16.015	-0.290	-0.290	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.043	-0.035	16.601	-0.128	-0.128	0.000	0.000	0.000	0.000
200	A	199	ARG	1	0.728	0.848	17.177	-1.921	-1.921	0.000	0.000	0.000	0.000
201	A	200	ASN	0	-0.013	-0.022	17.036	0.205	0.205	0.000	0.000	0.000	0.000
202	A	201	LEU	0	0.067	0.030	13.909	-0.086	-0.086	0.000	0.000	0.000	0.000
203	A	202	GLN	0	0.018	0.013	17.663	-0.147	-0.147	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.904	-0.939	21.259	1.015	1.015	0.000	0.000	0.000	0.000
205	A	204	PHE	0	-0.005	0.016	16.607	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.920	0.963	20.895	-1.140	-1.140	0.000	0.000	0.000	0.000
207	A	206	PRO	0	0.013	0.017	22.010	0.076	0.076	0.000	0.000	0.000	0.000
208	A	207	ARG	1	0.812	0.869	21.324	-1.383	-1.383	0.000	0.000	0.000	0.000
209	A	208	SER	0	-0.057	-0.053	22.672	-0.049	-0.049	0.000	0.000	0.000	0.000
210	A	209	GLN	0	0.017	-0.003	25.023	0.015	0.015	0.000	0.000	0.000	0.000
211	A	210	MET	0	0.003	0.021	20.872	0.049	0.049	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.702	-0.829	18.928	1.627	1.627	0.000	0.000	0.000	0.000
213	A	212	ILE	0	-0.036	-0.012	21.876	0.052	0.052	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.733	-0.832	24.166	0.702	0.702	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.023	0.007	14.915	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.012	-0.008	19.393	0.039	0.039	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.898	-0.944	21.729	0.735	0.735	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.054	-0.014	23.054	-0.053	-0.053	0.000	0.000	0.000	0.000
219	A	218	ALA	0	0.021	0.009	21.800	0.117	0.117	0.000	0.000	0.000	0.000
220	A	219	MET	0	0.021	0.028	15.483	0.084	0.084	0.000	0.000	0.000	0.000
221	A	220	ASP	-1	-0.863	-0.925	19.034	0.521	0.521	0.000	0.000	0.000	0.000
222	A	221	GLU	-1	-0.907	-0.949	20.955	0.524	0.524	0.000	0.000	0.000	0.000
223	A	222	PHE	0	-0.027	-0.012	18.023	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	223	ILE	0	0.000	-0.010	15.794	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.867	-0.916	19.995	0.297	0.297	0.000	0.000	0.000	0.000
226	A	225	ARG	1	0.871	0.933	23.490	-0.628	-0.628	0.000	0.000	0.000	0.000
227	A	226	TYR	0	-0.090	-0.084	21.463	-0.031	-0.031	0.000	0.000	0.000	0.000
228	A	227	LYS	1	0.780	0.908	22.386	-0.348	-0.348	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.008	-0.006	17.259	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	229	GLU	-1	-0.841	-0.921	17.372	0.319	0.319	0.000	0.000	0.000	0.000
231	A	230	GLY	0	0.036	0.025	16.446	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	231	TYR	0	-0.023	-0.016	14.402	-0.160	-0.160	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.025	0.024	10.032	0.218	0.218	0.000	0.000	0.000	0.000
234	A	233	PHE	0	0.037	-0.002	10.315	0.573	0.573	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.734	-0.851	11.495	1.076	1.076	0.000	0.000	0.000	0.000
236	A	235	HIS	0	0.036	0.043	3.734	-0.650	-0.370	0.000	-0.082	-0.197	0.000
237	A	236	ILE	0	-0.023	-0.010	6.738	1.317	1.317	0.000	0.000	0.000	0.000
238	A	237	VAL	0	-0.074	-0.038	7.818	1.216	1.216	0.000	0.000	0.000	0.000
239	A	238	TYR	0	-0.024	-0.033	10.743	0.205	0.205	0.000	0.000	0.000	0.000
240	A	239	GLY	0	0.039	0.046	8.107	0.070	0.070	0.000	0.000	0.000	0.000
241	A	240	ASP	-1	-0.743	-0.807	7.915	-0.471	-0.471	0.000	0.000	0.000	0.000
242	A	241	PHE	0	0.016	0.006	8.865	0.392	0.392	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.052	-0.034	11.529	-0.387	-0.387	0.000	0.000	0.000	0.000
244	A	243	HIS	0	0.015	0.015	9.429	-0.510	-0.510	0.000	0.000	0.000	0.000
245	A	244	SER	0	-0.013	0.007	10.440	0.300	0.300	0.000	0.000	0.000	0.000
246	A	245	GLN	0	0.038	0.024	3.150	-0.468	0.439	0.061	-0.248	-0.720	-0.002
247	A	246	LEU	0	0.018	0.025	6.489	-0.173	-0.173	0.000	0.000	0.000	0.000
248	A	247	GLY	0	-0.003	0.006	4.328	2.065	2.203	-0.001	-0.011	-0.126	0.000
249	A	248	GLY	0	0.005	-0.004	3.129	-0.766	-0.310	0.012	-0.159	-0.309	0.000
250	A	249	LEU	0	-0.011	0.003	4.419	3.307	3.466	-0.001	-0.007	-0.152	0.000
251	A	250	HIS	0	0.041	0.014	2.383	-6.667	-4.666	3.889	-1.775	-4.115	0.015
252	A	251	LEU	0	0.004	-0.001	6.622	-0.969	-0.969	0.000	0.000	0.000	0.000
253	A	252	LEU	0	-0.005	0.007	10.248	-0.094	-0.094	0.000	0.000	0.000	0.000
254	A	253	ILE	0	0.004	0.002	12.311	-0.172	-0.172	0.000	0.000	0.000	0.000
255	A	254	GLY	0	0.050	0.026	12.469	-0.317	-0.317	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.009	0.008	8.937	-0.289	-0.289	0.000	0.000	0.000	0.000
257	A	256	ALA	0	-0.006	-0.010	13.178	-0.352	-0.352	0.000	0.000	0.000	0.000
258	A	257	LYS	1	0.773	0.890	16.411	-1.487	-1.487	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.807	0.892	13.721	-1.889	-1.889	0.000	0.000	0.000	0.000
260	A	259	PHE	0	-0.009	-0.005	16.277	-0.243	-0.243	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.887	0.948	18.035	-1.413	-1.413	0.000	0.000	0.000	0.000
262	A	261	GLU	-1	-0.876	-0.925	18.035	1.294	1.294	0.000	0.000	0.000	0.000
263	A	262	SER	0	-0.008	-0.004	17.794	-0.123	-0.123	0.000	0.000	0.000	0.000
264	A	263	PRO	0	0.001	0.018	17.914	0.188	0.188	0.000	0.000	0.000	0.000
265	A	264	PHE	0	-0.004	-0.010	13.126	0.059	0.059	0.000	0.000	0.000	0.000
266	A	265	GLU	-1	-0.855	-0.888	14.560	1.319	1.319	0.000	0.000	0.000	0.000
267	A	266	LEU	0	-0.037	-0.024	10.203	0.422	0.422	0.000	0.000	0.000	0.000
268	A	267	GLU	-1	-0.811	-0.874	12.074	1.307	1.307	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.749	-0.850	11.597	3.096	3.096	0.000	0.000	0.000	0.000
270	A	269	PHE	0	0.009	0.015	7.199	-0.341	-0.341	0.000	0.000	0.000	0.000
271	A	270	ILE	0	-0.025	-0.008	9.173	-0.343	-0.343	0.000	0.000	0.000	0.000
272	A	271	PRO	0	0.005	0.018	12.785	0.236	0.236	0.000	0.000	0.000	0.000
273	A	272	MET	0	-0.024	-0.013	13.679	-0.235	-0.235	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.758	-0.864	14.244	2.011	2.011	0.000	0.000	0.000	0.000
275	A	274	SER	0	0.005	-0.005	10.313	-0.180	-0.180	0.000	0.000	0.000	0.000
276	A	275	THR	0	0.004	0.004	11.097	0.038	0.038	0.000	0.000	0.000	0.000
277	A	276	VAL	0	0.020	0.017	5.146	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	277	LYS	1	0.758	0.905	7.867	-3.248	-3.248	0.000	0.000	0.000	0.000
279	A	278	ASN	0	0.003	0.003	4.234	2.121	2.324	-0.001	-0.044	-0.158	0.000
280	A	279	TYR	0	0.017	0.002	6.434	-1.371	-1.371	0.000	0.000	0.000	0.000
281	A	280	PHE	0	0.046	0.038	6.988	0.792	0.792	0.000	0.000	0.000	0.000
282	A	281	ILE	0	-0.025	0.006	6.817	-0.436	-0.436	0.000	0.000	0.000	0.000
283	A	282	THR	0	0.014	-0.019	9.572	-0.333	-0.333	0.000	0.000	0.000	0.000
284	A	283	ASP	-1	-0.776	-0.858	12.275	1.726	1.726	0.000	0.000	0.000	0.000
285	A	284	ALA	0	-0.004	-0.002	13.858	-0.273	-0.273	0.000	0.000	0.000	0.000
286	A	285	GLN	0	-0.082	-0.031	17.389	-0.191	-0.191	0.000	0.000	0.000	0.000
287	A	286	THR	0	-0.069	-0.071	14.474	-0.158	-0.158	0.000	0.000	0.000	0.000
288	A	287	GLY	0	-0.003	0.012	15.294	-0.207	-0.207	0.000	0.000	0.000	0.000
289	A	288	SER	0	-0.036	-0.016	10.104	0.062	0.062	0.000	0.000	0.000	0.000
290	A	289	SER	0	-0.007	-0.024	9.749	0.266	0.266	0.000	0.000	0.000	0.000
291	A	290	LYS	1	0.786	0.876	1.813	-33.089	-34.622	11.457	-3.772	-6.152	0.048
292	A	291	CYS	0	-0.049	-0.009	6.370	0.338	0.338	0.000	0.000	0.000	0.000
293	A	292	VAL	0	0.008	0.003	3.171	-1.356	0.389	0.278	-0.413	-1.610	0.003
294	A	293	CYS	0	0.005	0.010	2.525	-3.116	0.166	2.254	-2.125	-3.411	-0.010
295	A	294	SER	0	-0.015	-0.009	1.814	-18.637	-25.590	19.975	-6.424	-6.599	0.014
296	A	295	VAL	0	0.000	0.004	3.556	1.245	1.812	0.015	-0.080	-0.503	0.002
297	A	296	ILE	0	-0.013	0.012	6.928	-1.091	-1.091	0.000	0.000	0.000	0.000
298	A	297	ASP	-1	-0.737	-0.854	9.596	2.177	2.177	0.000	0.000	0.000	0.000
299	A	298	LEU	0	0.001	-0.001	12.518	-0.300	-0.300	0.000	0.000	0.000	0.000
300	A	299	LEU	0	-0.011	-0.007	14.934	0.061	0.061	0.000	0.000	0.000	0.000
301	A	300	LEU	0	0.001	0.003	15.673	0.016	0.016	0.000	0.000	0.000	0.000
302	A	301	ASP	-1	-0.703	-0.823	17.623	1.007	1.007	0.000	0.000	0.000	0.000
303	A	302	ASP	-1	-0.731	-0.826	17.766	1.145	1.145	0.000	0.000	0.000	0.000
304	A	303	PHE	0	-0.017	-0.005	10.303	0.012	0.012	0.000	0.000	0.000	0.000
305	A	304	VAL	0	0.012	-0.001	15.371	-0.110	-0.110	0.000	0.000	0.000	0.000
306	A	305	GLU	-1	-0.843	-0.876	17.434	0.634	0.634	0.000	0.000	0.000	0.000
307	A	306	ILE	0	-0.003	0.026	13.901	-0.109	-0.109	0.000	0.000	0.000	0.000
308	A	307	ILE	0	-0.006	0.007	11.788	-0.203	-0.203	0.000	0.000	0.000	0.000
309	A	308	LYS	1	0.883	0.947	15.043	-0.791	-0.791	0.000	0.000	0.000	0.000
310	A	309	SER	0	-0.039	-0.012	18.059	-0.120	-0.120	0.000	0.000	0.000	0.000
311	A	310	GLN	0	-0.068	-0.020	14.355	-0.178	-0.178	0.000	0.000	0.000	0.000
312	A	311	ASP	-1	-0.783	-0.848	17.646	-0.591	-0.591	0.000	0.000	0.000	0.000
313	A	312	LEU	0	-0.007	-0.014	14.404	-0.110	-0.110	0.000	0.000	0.000	0.000
314	A	313	SER	0	-0.059	-0.046	16.289	-0.174	-0.174	0.000	0.000	0.000	0.000
315	A	314	VAL	0	-0.040	-0.016	14.253	-0.060	-0.060	0.000	0.000	0.000	0.000
316	A	315	VAL	0	0.009	0.019	11.072	-0.055	-0.055	0.000	0.000	0.000	0.000
317	A	316	SER	0	-0.035	-0.013	9.478	-0.102	-0.102	0.000	0.000	0.000	0.000
318	A	317	LYS	1	0.816	0.901	10.842	0.972	0.972	0.000	0.000	0.000	0.000
319	A	318	VAL	0	-0.004	-0.007	9.674	-0.154	-0.154	0.000	0.000	0.000	0.000
320	A	319	VAL	0	-0.020	-0.004	11.192	0.042	0.042	0.000	0.000	0.000	0.000
321	A	320	LYS	1	0.826	0.924	11.585	-0.455	-0.455	0.000	0.000	0.000	0.000
322	A	321	VAL	0	0.036	0.016	12.910	-0.163	-0.163	0.000	0.000	0.000	0.000
323	A	322	THR	0	-0.016	-0.002	13.953	0.234	0.234	0.000	0.000	0.000	0.000
324	A	323	ILE	0	0.026	0.007	11.694	-0.027	-0.027	0.000	0.000	0.000	0.000
325	A	324	ASP	-1	-0.741	-0.815	15.091	2.035	2.035	0.000	0.000	0.000	0.000
326	A	325	TYR	0	-0.020	-0.031	17.390	-0.016	-0.016	0.000	0.000	0.000	0.000
327	A	326	THR	0	0.011	0.021	13.344	-0.187	-0.187	0.000	0.000	0.000	0.000
328	A	327	GLU	-1	-0.804	-0.886	13.959	0.927	0.927	0.000	0.000	0.000	0.000
329	A	328	ILE	0	-0.025	0.007	8.571	0.194	0.194	0.000	0.000	0.000	0.000
330	A	329	SER	0	-0.020	-0.037	7.927	-0.775	-0.775	0.000	0.000	0.000	0.000
331	A	330	PHE	0	0.008	-0.006	7.136	1.349	1.349	0.000	0.000	0.000	0.000
332	A	331	MET	0	-0.035	0.000	5.724	0.401	0.401	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.024	-0.004	7.370	0.291	0.291	0.000	0.000	0.000	0.000
334	A	333	TRP	0	0.041	0.009	5.157	0.211	0.211	0.000	0.000	0.000	0.000
335	A	334	CYS	0	-0.013	0.007	8.580	0.750	0.750	0.000	0.000	0.000	0.000
336	A	335	LYS	1	0.929	0.973	11.677	2.010	2.010	0.000	0.000	0.000	0.000
337	A	336	ASP	-1	-0.944	-0.969	13.759	-1.084	-1.084	0.000	0.000	0.000	0.000
338	A	337	GLY	0	0.004	0.017	16.827	0.139	0.139	0.000	0.000	0.000	0.000
339	A	338	HIS	0	-0.003	0.019	15.067	0.247	0.247	0.000	0.000	0.000	0.000
340	A	339	VAL	0	-0.002	-0.004	10.045	-0.302	-0.302	0.000	0.000	0.000	0.000
341	A	340	GLU	-1	-0.867	-0.928	8.019	-3.302	-3.302	0.000	0.000	0.000	0.000
342	A	341	THR	0	-0.015	-0.048	3.412	-0.069	0.548	0.015	-0.261	-0.372	0.001
343	A	342	PHE	0	0.037	-0.009	6.739	-0.982	-0.982	0.000	0.000	0.000	0.000
344	A	343	TYR	0	-0.067	-0.025	2.793	-3.782	2.821	4.235	-2.437	-8.401	-0.004
345	A	344	PRO	0	-0.023	-0.003	4.889	-1.629	-1.629	0.000	0.000	0.000	0.000
346	A	345	LYS	1	0.974	0.974	2.656	-8.349	-4.294	1.199	-2.272	-2.983	0.018
347	A	346	LEU	0	-0.004	0.007	2.343	-9.797	-7.756	1.187	-1.017	-2.212	0.021
348	A	347	GLN	-1	-0.941	-0.958	4.351	2.768	2.950	0.002	-0.037	-0.146	0.000
351	A	501	HOH	0	-0.008	-0.021	17.046	0.002	0.002	0.000	0.000	0.000	0.000
352	A	502	HOH	0	-0.043	-0.037	27.670	0.003	0.003	0.000	0.000	0.000	0.000
353	A	503	HOH	0	-0.004	-0.009	3.278	0.764	1.081	0.016	-0.126	-0.206	0.000
354	A	504	HOH	0	-0.042	-0.029	5.036	0.271	0.298	0.000	0.000	-0.027	0.000
355	A	505	HOH	0	-0.063	-0.041	26.920	-0.015	-0.015	0.000	0.000	0.000	0.000
356	A	506	HOH	0	-0.004	-0.018	25.043	0.020	0.020	0.000	0.000	0.000	0.000
357	A	507	HOH	0	-0.031	-0.026	13.632	-0.065	-0.065	0.000	0.000	0.000	0.000
358	A	508	HOH	0	-0.017	-0.022	25.344	-0.020	-0.020	0.000	0.000	0.000	0.000
359	A	509	HOH	0	-0.029	-0.031	33.503	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	510	HOH	0	0.020	-0.003	14.612	0.084	0.084	0.000	0.000	0.000	0.000
361	A	511	HOH	0	-0.057	-0.038	23.528	0.020	0.020	0.000	0.000	0.000	0.000
362	A	512	HOH	0	-0.043	-0.039	20.787	-0.025	-0.025	0.000	0.000	0.000	0.000
363	A	513	HOH	0	-0.005	-0.004	20.151	-0.026	-0.026	0.000	0.000	0.000	0.000
364	A	514	HOH	0	-0.049	-0.032	27.755	-0.017	-0.017	0.000	0.000	0.000	0.000
365	A	515	HOH	0	-0.011	-0.014	19.387	-0.032	-0.032	0.000	0.000	0.000	0.000
366	A	516	HOH	0	0.001	-0.006	25.395	0.007	0.007	0.000	0.000	0.000	0.000
367	A	517	HOH	0	-0.045	-0.029	29.821	0.024	0.024	0.000	0.000	0.000	0.000
368	A	518	HOH	0	-0.023	-0.014	25.340	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	519	HOH	0	-0.022	-0.022	24.811	-0.017	-0.017	0.000	0.000	0.000	0.000
370	A	520	HOH	0	-0.026	-0.025	35.344	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	521	HOH	0	0.012	-0.010	33.317	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	522	HOH	0	0.000	-0.013	9.857	-0.028	-0.028	0.000	0.000	0.000	0.000
373	A	523	HOH	0	-0.041	-0.026	15.191	-0.088	-0.088	0.000	0.000	0.000	0.000
374	A	524	HOH	0	-0.010	-0.016	38.093	0.001	0.001	0.000	0.000	0.000	0.000
375	A	525	HOH	0	-0.009	-0.018	16.855	0.039	0.039	0.000	0.000	0.000	0.000
376	A	526	HOH	0	-0.002	-0.013	18.257	0.067	0.067	0.000	0.000	0.000	0.000
377	A	527	HOH	0	-0.022	-0.016	40.430	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	528	HOH	0	-0.042	-0.032	42.065	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	529	HOH	0	-0.022	-0.018	40.139	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	530	HOH	0	-0.006	-0.007	19.683	0.036	0.036	0.000	0.000	0.000	0.000
381	A	531	HOH	0	-0.048	-0.039	47.419	0.000	0.000	0.000	0.000	0.000	0.000
382	A	532	HOH	0	-0.044	-0.032	23.542	0.005	0.005	0.000	0.000	0.000	0.000
383	A	533	HOH	0	-0.024	-0.021	16.451	-0.016	-0.016	0.000	0.000	0.000	0.000
384	A	534	HOH	0	0.004	-0.005	41.267	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	535	HOH	0	-0.033	-0.021	20.176	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	536	HOH	0	0.007	0.004	24.374	0.015	0.015	0.000	0.000	0.000	0.000
387	A	537	HOH	0	-0.051	-0.040	36.137	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	538	HOH	0	-0.048	-0.038	14.282	-0.028	-0.028	0.000	0.000	0.000	0.000
389	A	539	HOH	0	0.033	0.022	11.235	0.098	0.098	0.000	0.000	0.000	0.000
390	A	540	HOH	0	0.010	0.010	1.971	-8.032	-8.364	7.175	-3.619	-3.224	0.023
391	A	541	HOH	0	0.000	-0.004	52.297	0.003	0.003	0.000	0.000	0.000	0.000
392	A	542	HOH	0	-0.036	-0.028	8.278	-0.095	-0.095	0.000	0.000	0.000	0.000
393	A	543	HOH	0	-0.036	-0.024	41.287	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	544	HOH	0	0.036	0.024	22.780	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	545	HOH	0	-0.013	-0.013	19.309	0.010	0.010	0.000	0.000	0.000	0.000
396	A	546	HOH	0	-0.017	-0.026	21.979	0.030	0.030	0.000	0.000	0.000	0.000
397	A	547	HOH	0	-0.004	-0.002	35.833	-0.012	-0.012	0.000	0.000	0.000	0.000
398	A	548	HOH	0	-0.013	-0.016	11.497	-0.107	-0.107	0.000	0.000	0.000	0.000
399	A	549	HOH	0	-0.027	-0.023	32.300	0.000	0.000	0.000	0.000	0.000	0.000
400	A	550	HOH	0	-0.028	-0.026	33.064	-0.012	-0.012	0.000	0.000	0.000	0.000
401	A	551	HOH	0	-0.013	-0.023	32.042	0.000	0.000	0.000	0.000	0.000	0.000
402	A	552	HOH	0	-0.024	-0.012	36.083	0.001	0.001	0.000	0.000	0.000	0.000
403	A	553	HOH	0	-0.035	-0.027	33.400	0.002	0.002	0.000	0.000	0.000	0.000
404	A	554	HOH	0	-0.050	-0.042	15.827	-0.059	-0.059	0.000	0.000	0.000	0.000
405	A	555	HOH	0	0.022	0.000	15.021	-0.042	-0.042	0.000	0.000	0.000	0.000
406	A	556	HOH	0	-0.042	-0.018	11.097	-0.049	-0.049	0.000	0.000	0.000	0.000
407	A	557	HOH	0	-0.001	-0.004	25.779	-0.025	-0.025	0.000	0.000	0.000	0.000
408	A	558	HOH	0	-0.025	-0.017	16.771	-0.047	-0.047	0.000	0.000	0.000	0.000
409	A	559	HOH	0	-0.047	-0.029	8.957	-0.146	-0.146	0.000	0.000	0.000	0.000
410	A	560	HOH	0	0.031	0.022	17.970	-0.018	-0.018	0.000	0.000	0.000	0.000
411	A	561	HOH	0	-0.039	-0.028	29.616	-0.018	-0.018	0.000	0.000	0.000	0.000
412	A	562	HOH	0	0.003	-0.004	11.650	0.211	0.211	0.000	0.000	0.000	0.000
413	A	563	HOH	0	-0.008	-0.012	21.566	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	564	HOH	0	-0.041	-0.015	27.414	0.007	0.007	0.000	0.000	0.000	0.000
415	A	565	HOH	0	-0.006	0.001	10.591	-0.014	-0.014	0.000	0.000	0.000	0.000
416	A	566	HOH	0	-0.002	-0.015	47.530	0.000	0.000	0.000	0.000	0.000	0.000
417	A	567	HOH	0	-0.037	-0.022	20.359	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	568	HOH	0	-0.039	-0.041	8.535	-0.271	-0.271	0.000	0.000	0.000	0.000
419	A	569	HOH	0	-0.033	-0.024	15.272	0.071	0.071	0.000	0.000	0.000	0.000
420	A	570	HOH	0	-0.029	-0.026	21.957	-0.019	-0.019	0.000	0.000	0.000	0.000
421	A	571	HOH	0	-0.012	-0.023	42.304	0.005	0.005	0.000	0.000	0.000	0.000
422	A	572	HOH	0	-0.012	-0.013	30.454	0.002	0.002	0.000	0.000	0.000	0.000
423	A	573	HOH	0	-0.047	-0.037	31.376	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	574	HOH	0	-0.003	-0.010	18.083	0.037	0.037	0.000	0.000	0.000	0.000
425	A	575	HOH	0	-0.042	-0.042	14.784	0.047	0.047	0.000	0.000	0.000	0.000
426	A	576	HOH	0	0.017	0.008	36.043	0.012	0.012	0.000	0.000	0.000	0.000
427	A	577	HOH	0	-0.009	-0.009	25.743	0.011	0.011	0.000	0.000	0.000	0.000
428	A	578	HOH	0	-0.027	-0.022	32.742	0.000	0.000	0.000	0.000	0.000	0.000
429	A	579	HOH	0	-0.008	-0.006	17.817	0.073	0.073	0.000	0.000	0.000	0.000
430	A	580	HOH	0	-0.029	-0.025	24.593	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	581	HOH	0	-0.016	-0.024	14.217	0.019	0.019	0.000	0.000	0.000	0.000
432	A	582	HOH	0	-0.044	-0.048	22.434	-0.042	-0.042	0.000	0.000	0.000	0.000
433	A	583	HOH	0	-0.019	-0.021	19.831	-0.060	-0.060	0.000	0.000	0.000	0.000
434	A	584	HOH	0	-0.028	-0.026	30.801	0.001	0.001	0.000	0.000	0.000	0.000
435	A	585	HOH	0	-0.033	-0.026	37.835	0.000	0.000	0.000	0.000	0.000	0.000
436	A	586	HOH	0	-0.010	-0.008	33.457	-0.011	-0.011	0.000	0.000	0.000	0.000
437	A	587	HOH	0	0.000	-0.007	29.862	0.019	0.019	0.000	0.000	0.000	0.000
438	A	588	HOH	0	0.001	0.000	6.328	-0.619	-0.619	0.000	0.000	0.000	0.000
439	A	589	HOH	0	0.003	-0.010	12.918	-0.014	-0.014	0.000	0.000	0.000	0.000
440	A	590	HOH	0	0.002	-0.017	30.970	0.011	0.011	0.000	0.000	0.000	0.000
441	A	591	HOH	0	0.000	-0.010	15.231	0.098	0.098	0.000	0.000	0.000	0.000
442	A	592	HOH	0	-0.030	-0.030	19.813	0.041	0.041	0.000	0.000	0.000	0.000
443	A	593	HOH	0	-0.040	-0.036	41.722	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	594	HOH	0	-0.025	-0.013	20.939	0.037	0.037	0.000	0.000	0.000	0.000
445	A	595	HOH	0	-0.070	-0.045	47.975	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	596	HOH	0	-0.032	-0.032	17.228	0.065	0.065	0.000	0.000	0.000	0.000
447	A	597	HOH	0	-0.056	-0.041	42.564	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	598	HOH	0	-0.014	-0.009	20.887	-0.051	-0.051	0.000	0.000	0.000	0.000
449	A	599	HOH	0	-0.020	-0.014	40.701	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	600	HOH	0	-0.016	-0.018	17.279	0.001	0.001	0.000	0.000	0.000	0.000
451	A	601	HOH	0	-0.008	-0.005	26.902	0.018	0.018	0.000	0.000	0.000	0.000
452	A	602	HOH	0	-0.058	-0.042	12.098	-0.144	-0.144	0.000	0.000	0.000	0.000
453	A	603	HOH	0	0.011	0.012	24.734	0.003	0.003	0.000	0.000	0.000	0.000
454	A	604	HOH	0	0.022	0.018	40.306	0.009	0.009	0.000	0.000	0.000	0.000
455	A	605	HOH	0	-0.023	-0.026	27.732	0.016	0.016	0.000	0.000	0.000	0.000
456	A	606	HOH	0	-0.038	-0.033	42.997	0.002	0.002	0.000	0.000	0.000	0.000
457	A	607	HOH	0	-0.006	-0.010	14.932	-0.058	-0.058	0.000	0.000	0.000	0.000
458	A	608	HOH	0	-0.017	-0.027	34.266	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	609	HOH	0	0.007	-0.010	28.145	-0.008	-0.008	0.000	0.000	0.000	0.000
460	A	610	HOH	0	-0.013	-0.026	42.477	0.003	0.003	0.000	0.000	0.000	0.000
461	A	611	HOH	0	-0.003	-0.010	21.794	-0.018	-0.018	0.000	0.000	0.000	0.000
462	A	612	HOH	0	-0.003	-0.012	19.464	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	613	HOH	0	-0.014	-0.006	12.022	-0.089	-0.089	0.000	0.000	0.000	0.000
464	A	614	HOH	0	0.029	0.004	35.931	-0.004	-0.004	0.000	0.000	0.000	0.000
465	A	615	HOH	0	-0.054	-0.031	35.802	0.004	0.004	0.000	0.000	0.000	0.000
466	A	616	HOH	0	-0.029	-0.028	14.628	-0.032	-0.032	0.000	0.000	0.000	0.000
467	A	617	HOH	0	-0.006	-0.015	50.034	0.004	0.004	0.000	0.000	0.000	0.000
468	A	618	HOH	0	0.054	0.025	22.383	0.027	0.027	0.000	0.000	0.000	0.000
469	A	619	HOH	0	-0.013	-0.005	36.502	0.007	0.007	0.000	0.000	0.000	0.000
470	A	620	HOH	0	-0.007	-0.014	13.896	0.141	0.141	0.000	0.000	0.000	0.000
471	A	621	HOH	0	-0.036	-0.026	42.887	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	622	HOH	0	0.011	0.003	13.270	0.050	0.050	0.000	0.000	0.000	0.000
473	A	623	HOH	0	-0.009	-0.006	22.366	0.015	0.015	0.000	0.000	0.000	0.000
474	A	624	HOH	0	0.011	0.001	6.770	-0.518	-0.518	0.000	0.000	0.000	0.000
475	A	625	HOH	0	-0.002	-0.005	11.425	0.039	0.039	0.000	0.000	0.000	0.000
476	A	626	HOH	0	-0.007	-0.007	18.956	-0.013	-0.013	0.000	0.000	0.000	0.000
477	A	627	HOH	0	0.011	-0.009	26.176	-0.004	-0.004	0.000	0.000	0.000	0.000
478	A	628	HOH	0	0.031	0.011	17.269	-0.079	-0.079	0.000	0.000	0.000	0.000
479	A	629	HOH	0	-0.031	-0.027	51.489	-0.003	-0.003	0.000	0.000	0.000	0.000
480	A	630	HOH	0	-0.009	-0.001	32.571	0.001	0.001	0.000	0.000	0.000	0.000
481	A	631	HOH	0	-0.059	-0.049	10.257	-0.011	-0.011	0.000	0.000	0.000	0.000
482	A	632	HOH	0	-0.037	-0.034	39.771	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	633	HOH	0	0.021	0.010	7.687	0.486	0.486	0.000	0.000	0.000	0.000
484	A	634	HOH	0	-0.043	-0.031	13.096	-0.179	-0.179	0.000	0.000	0.000	0.000
485	A	635	HOH	0	-0.015	-0.010	35.751	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	636	HOH	0	-0.004	-0.009	37.139	0.009	0.009	0.000	0.000	0.000	0.000
487	A	637	HOH	0	-0.039	-0.034	46.580	0.002	0.002	0.000	0.000	0.000	0.000
488	A	638	HOH	0	-0.013	-0.015	24.655	-0.005	-0.005	0.000	0.000	0.000	0.000
489	A	639	HOH	0	-0.039	-0.032	24.177	-0.024	-0.024	0.000	0.000	0.000	0.000
490	A	640	HOH	0	-0.023	-0.023	41.007	-0.005	-0.005	0.000	0.000	0.000	0.000
491	A	641	HOH	0	-0.001	-0.008	28.504	0.001	0.001	0.000	0.000	0.000	0.000
492	A	642	HOH	0	-0.029	-0.023	47.038	0.000	0.000	0.000	0.000	0.000	0.000
493	A	643	HOH	0	-0.036	-0.039	20.682	0.026	0.026	0.000	0.000	0.000	0.000
494	A	644	HOH	0	-0.035	-0.026	29.074	0.009	0.009	0.000	0.000	0.000	0.000
495	A	645	HOH	0	-0.018	-0.024	14.495	0.116	0.116	0.000	0.000	0.000	0.000
496	A	646	HOH	0	-0.024	-0.021	1.707	-10.455	-16.160	12.596	-4.024	-2.867	-0.051
497	A	647	HOH	0	0.004	-0.005	24.450	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	648	HOH	0	0.005	-0.015	52.980	0.001	0.001	0.000	0.000	0.000	0.000
499	A	649	HOH	0	0.010	0.000	27.969	-0.022	-0.022	0.000	0.000	0.000	0.000
500	A	650	HOH	0	-0.002	0.000	28.629	-0.022	-0.022	0.000	0.000	0.000	0.000
501	A	651	HOH	0	0.001	-0.006	40.858	0.002	0.002	0.000	0.000	0.000	0.000
502	A	652	HOH	0	0.007	0.006	11.547	0.037	0.037	0.000	0.000	0.000	0.000
503	A	653	HOH	0	0.023	0.004	6.447	0.067	0.067	0.000	0.000	0.000	0.000
504	A	654	HOH	0	0.002	-0.007	13.473	0.127	0.127	0.000	0.000	0.000	0.000
505	A	655	HOH	0	-0.004	-0.016	1.938	-3.461	-5.357	8.482	-3.408	-3.179	0.005
506	A	656	HOH	0	-0.019	-0.011	28.253	-0.008	-0.008	0.000	0.000	0.000	0.000
507	A	657	HOH	0	-0.037	-0.027	19.332	0.059	0.059	0.000	0.000	0.000	0.000
508	A	658	HOH	0	-0.027	-0.030	18.532	-0.044	-0.044	0.000	0.000	0.000	0.000
509	A	659	HOH	0	-0.051	-0.041	31.496	-0.010	-0.010	0.000	0.000	0.000	0.000
510	A	660	HOH	0	0.027	0.017	14.205	-0.028	-0.028	0.000	0.000	0.000	0.000
511	A	661	HOH	0	-0.016	-0.021	28.599	0.015	0.015	0.000	0.000	0.000	0.000
512	A	662	HOH	0	-0.026	-0.024	17.992	-0.045	-0.045	0.000	0.000	0.000	0.000
513	A	663	HOH	0	-0.021	-0.021	48.262	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	664	HOH	0	-0.011	-0.021	31.042	0.018	0.018	0.000	0.000	0.000	0.000
515	A	665	HOH	0	-0.033	-0.036	16.459	0.063	0.063	0.000	0.000	0.000	0.000
516	A	666	HOH	0	0.011	0.004	40.297	0.001	0.001	0.000	0.000	0.000	0.000
517	A	667	HOH	0	-0.009	-0.021	9.037	0.328	0.328	0.000	0.000	0.000	0.000
518	A	668	HOH	0	0.014	0.017	20.060	-0.041	-0.041	0.000	0.000	0.000	0.000
519	A	669	HOH	0	-0.004	-0.013	16.759	0.089	0.089	0.000	0.000	0.000	0.000
520	A	670	HOH	0	-0.015	-0.015	30.651	0.016	0.016	0.000	0.000	0.000	0.000
521	A	671	HOH	0	-0.015	-0.021	25.436	-0.015	-0.015	0.000	0.000	0.000	0.000
522	A	672	HOH	0	-0.003	-0.002	9.725	-0.027	-0.027	0.000	0.000	0.000	0.000
523	A	673	HOH	0	-0.055	-0.035	39.758	-0.008	-0.008	0.000	0.000	0.000	0.000
524	A	674	HOH	0	-0.018	-0.015	42.799	0.008	0.008	0.000	0.000	0.000	0.000
525	A	675	HOH	0	0.001	-0.003	50.894	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	676	HOH	0	0.004	-0.003	15.005	-0.033	-0.033	0.000	0.000	0.000	0.000
527	A	677	HOH	0	-0.017	-0.020	36.216	-0.008	-0.008	0.000	0.000	0.000	0.000
528	A	678	HOH	0	0.029	0.019	38.418	0.001	0.001	0.000	0.000	0.000	0.000
529	A	679	HOH	0	-0.063	-0.045	15.630	-0.020	-0.020	0.000	0.000	0.000	0.000
530	A	680	HOH	0	-0.022	-0.022	30.067	-0.015	-0.015	0.000	0.000	0.000	0.000
531	A	681	HOH	0	-0.010	-0.016	13.802	-0.118	-0.118	0.000	0.000	0.000	0.000
532	A	682	HOH	0	-0.005	-0.009	28.457	0.016	0.016	0.000	0.000	0.000	0.000
533	A	683	HOH	0	-0.040	-0.027	15.118	0.024	0.024	0.000	0.000	0.000	0.000
534	A	684	HOH	0	-0.002	-0.004	2.699	-0.746	0.547	0.836	-0.844	-1.286	0.006
535	A	685	HOH	0	0.012	0.003	52.876	0.001	0.001	0.000	0.000	0.000	0.000
536	A	686	HOH	0	-0.006	-0.004	51.661	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	687	HOH	0	-0.020	-0.018	36.081	0.008	0.008	0.000	0.000	0.000	0.000
538	A	688	HOH	0	-0.003	0.006	20.136	-0.032	-0.032	0.000	0.000	0.000	0.000
539	A	689	HOH	0	0.021	0.004	35.848	0.009	0.009	0.000	0.000	0.000	0.000
540	A	690	HOH	0	-0.017	-0.015	50.893	0.001	0.001	0.000	0.000	0.000	0.000
541	A	691	HOH	0	0.005	0.005	25.464	0.034	0.034	0.000	0.000	0.000	0.000
542	A	692	HOH	0	-0.011	-0.016	13.818	0.054	0.054	0.000	0.000	0.000	0.000
543	A	693	HOH	0	0.001	-0.002	12.418	-0.181	-0.181	0.000	0.000	0.000	0.000
544	A	694	HOH	0	-0.006	-0.007	22.040	0.003	0.003	0.000	0.000	0.000	0.000
545	A	695	HOH	0	0.031	0.022	17.733	0.068	0.068	0.000	0.000	0.000	0.000
546	A	696	HOH	0	-0.063	-0.045	25.436	0.026	0.026	0.000	0.000	0.000	0.000
547	A	697	HOH	0	0.003	0.003	25.832	0.004	0.004	0.000	0.000	0.000	0.000
548	A	698	HOH	0	-0.028	-0.029	47.956	0.002	0.002	0.000	0.000	0.000	0.000
549	A	699	HOH	0	-0.028	-0.026	9.833	-0.096	-0.096	0.000	0.000	0.000	0.000
550	A	700	HOH	0	0.011	-0.003	29.550	0.007	0.007	0.000	0.000	0.000	0.000
551	A	701	HOH	0	0.013	0.013	15.681	0.007	0.007	0.000	0.000	0.000	0.000
552	A	702	HOH	0	0.005	0.000	30.947	-0.011	-0.011	0.000	0.000	0.000	0.000
553	A	703	HOH	0	-0.075	-0.055	50.725	0.001	0.001	0.000	0.000	0.000	0.000
554	A	704	HOH	0	0.002	-0.002	21.864	0.026	0.026	0.000	0.000	0.000	0.000
555	A	705	HOH	0	-0.015	-0.017	49.537	0.000	0.000	0.000	0.000	0.000	0.000
556	A	706	HOH	0	0.020	0.008	21.200	-0.045	-0.045	0.000	0.000	0.000	0.000
557	A	707	HOH	0	0.030	0.019	28.734	0.011	0.011	0.000	0.000	0.000	0.000
558	A	708	HOH	0	0.014	0.005	8.746	0.292	0.292	0.000	0.000	0.000	0.000
559	A	709	HOH	0	-0.015	-0.011	23.138	-0.019	-0.019	0.000	0.000	0.000	0.000
560	A	710	HOH	0	-0.036	-0.024	38.032	-0.010	-0.010	0.000	0.000	0.000	0.000
561	A	711	HOH	0	-0.005	0.003	39.064	0.005	0.005	0.000	0.000	0.000	0.000
562	A	712	HOH	0	0.037	0.021	27.650	0.025	0.025	0.000	0.000	0.000	0.000
563	A	713	HOH	0	-0.025	-0.019	49.627	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	714	HOH	0	-0.011	-0.014	7.627	0.022	0.022	0.000	0.000	0.000	0.000
565	A	715	HOH	0	0.036	0.023	23.750	0.011	0.011	0.000	0.000	0.000	0.000
566	A	716	HOH	0	-0.008	-0.013	18.800	-0.039	-0.039	0.000	0.000	0.000	0.000
567	A	717	HOH	0	0.044	0.036	39.505	0.004	0.004	0.000	0.000	0.000	0.000
568	A	718	HOH	0	0.000	0.002	27.129	0.019	0.019	0.000	0.000	0.000	0.000
569	A	719	HOH	0	-0.065	-0.047	24.082	-0.018	-0.018	0.000	0.000	0.000	0.000
570	A	720	HOH	0	-0.051	-0.030	20.675	-0.015	-0.015	0.000	0.000	0.000	0.000
571	A	721	HOH	0	0.008	0.004	8.226	-0.195	-0.195	0.000	0.000	0.000	0.000
572	A	722	HOH	0	-0.003	-0.011	16.828	0.044	0.044	0.000	0.000	0.000	0.000
573	A	723	HOH	0	-0.052	-0.037	19.111	-0.036	-0.036	0.000	0.000	0.000	0.000
574	A	724	HOH	0	-0.035	-0.021	27.295	-0.011	-0.011	0.000	0.000	0.000	0.000
575	A	725	HOH	0	-0.015	-0.018	40.899	-0.003	-0.003	0.000	0.000	0.000	0.000
576	A	726	HOH	0	-0.022	-0.027	11.225	-0.017	-0.017	0.000	0.000	0.000	0.000
577	A	727	HOH	0	-0.001	0.008	19.529	0.056	0.056	0.000	0.000	0.000	0.000
578	A	728	HOH	0	-0.008	-0.002	32.145	-0.006	-0.006	0.000	0.000	0.000	0.000
579	A	729	HOH	0	-0.011	-0.014	41.833	0.002	0.002	0.000	0.000	0.000	0.000
580	A	730	HOH	0	-0.027	-0.022	19.748	-0.047	-0.047	0.000	0.000	0.000	0.000
581	A	731	HOH	0	0.013	0.003	10.444	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	732	HOH	0	-0.026	-0.018	21.704	-0.033	-0.033	0.000	0.000	0.000	0.000
583	A	733	HOH	0	-0.011	0.003	15.981	-0.054	-0.054	0.000	0.000	0.000	0.000
584	A	734	HOH	0	-0.042	-0.037	20.714	-0.015	-0.015	0.000	0.000	0.000	0.000
585	A	735	HOH	0	0.000	0.000	14.138	-0.063	-0.063	0.000	0.000	0.000	0.000
586	A	736	HOH	0	-0.004	-0.009	16.821	0.081	0.081	0.000	0.000	0.000	0.000
587	A	737	HOH	0	-0.021	-0.022	23.199	-0.016	-0.016	0.000	0.000	0.000	0.000
588	A	738	HOH	0	-0.009	-0.017	35.903	0.010	0.010	0.000	0.000	0.000	0.000
589	A	739	HOH	0	-0.002	0.000	7.124	-0.148	-0.148	0.000	0.000	0.000	0.000
590	A	740	HOH	0	0.004	-0.001	48.802	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	741	HOH	0	-0.004	-0.018	14.731	-0.029	-0.029	0.000	0.000	0.000	0.000
592	A	742	HOH	0	-0.017	-0.016	16.663	-0.066	-0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #349(A:401:U5P )