FMO DATABASE

FMODB ID: 8JM8Y

Calculation Name: 5RH6-A-Xray146

Preferred Name:

Target Type:

Ligand Name: n-[(1r)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-n-[6-(propan-2-yl)pyridin-3-yl]propanamide

ligand 3-letter code: UHY

PDB ID: 5RH6

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
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	603
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5707930.234045
FMO2-HF: Nuclear repulsion	5562726.801934
FMO2-HF: Total energy	-145203.432111
FMO2-MP2: Total energy	-145607.533584

3D Structure

Snapshot

Ligand structure

UHY

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305)

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.
-227.0133	-190.4454	68.7178	-29.3450	-75.9407	0.0725

Interactive mode: IFIE and PIEDA for fragment #305(A:405:UHY )

Summations of interaction energy for fragment #305(A:405:UHY )

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.
-256.382	-212.792	77.214	-36.19	-84.615	-0.153

Interaction energy analysis for fragmet #305(A:405:UHY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.801 / q_NPA : 0.866

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	1	SER	1	0.800	0.880	33.833	7.783	7.783	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.042	0.036	30.732	-0.040	-0.040	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.045	0.017	25.429	0.017	0.017	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.977	22.389	9.990	9.990	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.855	0.939	17.649	12.491	12.491	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	0.001	19.905	-0.225	-0.225	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.035	0.028	17.280	-0.164	-0.164	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.002	-0.010	19.193	0.509	0.509	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.004	-0.008	19.871	-0.327	-0.327	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.023	17.723	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.031	19.581	-0.317	-0.317	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.877	0.930	21.261	10.087	10.087	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.051	0.036	15.692	-0.083	-0.083	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.757	-0.828	16.667	-12.817	-12.817	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.033	0.000	17.307	-0.230	-0.230	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.038	-0.016	16.740	0.400	0.400	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.035	0.028	10.874	-0.517	-0.517	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.022	0.027	11.986	0.794	0.794	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.046	-0.023	9.356	-1.412	-1.412	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.015	8.136	1.095	1.095	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.039	0.015	7.631	-2.305	-2.305	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.004	8.941	1.719	1.719	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.019	0.027	9.942	-1.915	-1.915	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.005	-0.017	9.053	1.275	1.275	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.067	-0.004	4.125	-0.673	-0.535	-0.001	-0.019	-0.119	0.000
26	A	26	THR	0	0.020	-0.002	5.936	1.452	1.452	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.048	-0.016	2.458	-2.981	-1.953	0.961	-0.799	-1.190	-0.005
28	A	28	ASN	0	-0.048	-0.031	4.476	3.861	3.973	-0.001	-0.031	-0.079	0.000
29	A	29	GLY	0	0.029	0.011	7.233	-2.135	-2.135	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	-0.005	9.952	0.974	0.974	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.009	-0.012	13.204	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.012	0.011	16.337	0.569	0.569	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.725	-0.799	19.414	-11.683	-11.683	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.800	-0.852	21.315	-11.817	-11.817	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.002	0.010	16.945	-0.210	-0.210	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.004	12.337	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.012	-0.009	12.894	-0.562	-0.562	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.003	7.671	0.580	0.580	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.028	5.202	1.072	1.072	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.818	0.876	6.555	30.103	30.103	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.009	-0.001	2.226	-15.699	-10.095	7.708	-4.110	-9.203	-0.038
42	A	42	VAL	0	0.000	0.006	3.732	-3.341	-2.765	0.006	-0.175	-0.406	-0.001
43	A	43	ILE	0	-0.008	-0.008	6.360	2.451	2.451	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.093	-0.005	2.903	1.277	1.965	0.235	-0.160	-0.763	-0.001
45	A	45	THR	0	-0.018	-0.027	5.047	-1.230	-1.149	-0.001	-0.004	-0.075	0.000
46	A	46	SER	0	0.005	-0.025	5.160	-5.352	-5.214	-0.001	-0.001	-0.135	0.000
47	A	47	GLU	-1	-0.938	-0.961	6.314	-26.854	-26.854	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.726	-0.843	5.290	-26.819	-26.819	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.034	-0.005	2.186	-10.807	-10.980	8.660	-1.862	-6.625	-0.015
50	A	50	LEU	0	0.040	0.042	3.324	-0.545	-0.464	0.012	0.367	-0.460	-0.001
51	A	51	ASN	0	0.002	0.008	6.489	0.810	0.810	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.058	0.074	3.583	2.714	2.949	0.002	-0.031	-0.206	0.000
53	A	53	ASN	0	0.014	0.046	6.619	0.428	0.428	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.024	-0.036	3.291	-1.596	-0.677	0.042	-0.330	-0.632	-0.003
55	A	55	GLU	-1	-0.777	-0.861	8.962	-17.193	-17.193	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.820	-0.883	12.397	-16.477	-16.477	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.105	-0.044	6.826	0.693	0.693	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.003	0.000	10.924	0.337	0.337	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.021	0.038	12.578	0.996	0.996	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.846	0.926	14.081	16.345	16.345	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.858	0.951	10.775	22.237	22.237	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.055	0.041	15.407	0.901	0.901	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.015	0.001	17.303	-1.329	-1.329	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.027	0.042	17.850	-0.231	-0.231	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.005	14.885	0.277	0.277	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.059	0.042	11.192	-1.180	-1.180	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.012	0.016	12.888	1.311	1.311	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.019	12.336	-1.117	-1.117	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.045	-0.017	13.390	0.738	0.738	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.048	0.028	14.206	-0.701	-0.701	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.017	16.399	0.706	0.706	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.016	-0.022	17.368	-0.742	-0.742	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.032	-0.008	19.674	0.280	0.280	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.018	0.021	15.607	-0.387	-0.387	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	0.012	16.905	0.587	0.587	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.837	0.930	18.773	10.386	10.386	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.010	0.004	16.111	0.108	0.108	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.010	-0.001	19.492	0.284	0.284	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.025	0.023	20.393	0.555	0.555	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.054	-0.006	15.538	-0.897	-0.897	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.014	0.006	16.946	0.515	0.515	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.005	0.019	11.053	-2.093	-2.093	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.032	0.029	13.790	1.038	1.038	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.056	-0.015	13.097	-0.725	-0.725	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.003	0.026	7.604	-0.784	-0.784	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.017	8.366	-3.681	-3.681	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.025	-0.011	9.998	1.369	1.369	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.873	0.940	12.597	15.522	15.522	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.011	-0.011	12.062	0.641	0.641	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.902	0.967	16.186	11.671	11.671	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.033	0.010	17.710	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.784	-0.839	20.477	-10.711	-10.711	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.022	-0.004	22.609	0.644	0.644	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.050	0.018	22.151	-0.546	-0.546	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.003	0.000	19.256	0.733	0.733	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.037	0.037	22.213	0.167	0.167	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.901	0.973	21.005	11.884	11.884	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.010	0.018	22.043	-0.486	-0.486	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.006	0.016	21.589	0.473	0.473	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.849	0.904	24.402	8.964	8.964	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.023	-0.028	21.322	-0.315	-0.315	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.979	0.997	22.982	10.728	10.728	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.019	0.008	17.990	-0.440	-0.440	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.032	0.012	20.127	0.566	0.566	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.799	0.890	15.035	16.313	16.313	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.021	16.260	0.712	0.712	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.055	0.048	19.929	-0.305	-0.305	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.031	0.020	18.967	-0.145	-0.145	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.025	0.006	19.155	0.681	0.681	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.001	0.015	20.305	0.705	0.705	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.005	-0.022	17.766	-0.621	-0.621	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.011	0.008	12.011	0.202	0.202	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.034	0.023	15.512	0.080	0.080	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.003	0.000	8.963	-0.396	-0.396	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.001	0.014	12.399	0.577	0.577	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.046	0.035	8.148	-0.927	-0.927	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	-0.011	8.906	1.540	1.540	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.031	0.014	5.861	-2.386	-2.386	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.021	0.016	7.136	1.254	1.254	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.078	0.047	8.826	1.073	1.073	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.024	0.004	10.839	1.273	1.273	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.012	-0.017	11.643	-0.765	-0.765	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.022	10.994	0.274	0.274	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.013	0.002	12.650	0.587	0.587	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.015	-0.006	12.698	-0.622	-0.622	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.009	0.015	7.282	0.398	0.398	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.023	0.017	14.044	-0.601	-0.601	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.051	-0.005	12.420	-0.382	-0.382	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.012	14.377	0.591	0.591	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.006	0.044	13.236	-0.947	-0.947	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.739	0.842	13.722	15.185	15.185	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.015	0.007	16.363	-0.375	-0.375	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.059	-0.004	14.161	-0.229	-0.229	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.004	-0.007	14.852	-0.925	-0.925	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.024	0.014	10.876	-1.216	-1.216	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.017	-0.023	8.552	1.310	1.310	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.883	0.953	8.822	14.461	14.461	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.020	0.017	7.130	1.115	1.115	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.040	-0.029	6.374	-0.652	-0.652	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.011	0.002	2.366	0.653	1.742	1.182	-0.786	-1.487	0.004
141	A	141	LEU	0	0.043	0.032	2.542	-9.390	-7.139	1.916	-1.487	-2.681	-0.017
142	A	142	ASN	0	0.006	-0.005	2.326	-14.089	-8.857	6.992	-3.792	-8.432	-0.008
143	A	143	GLY	0	0.045	0.025	2.076	-4.376	-6.139	5.690	-0.353	-3.573	0.022
144	A	144	SER	0	0.002	0.003	2.993	-1.354	-0.532	0.240	0.293	-1.355	0.001
146	A	146	GLY	0	0.080	0.023	3.839	2.323	3.053	-0.008	-0.095	-0.626	-0.001
147	A	147	SER	0	-0.048	-0.021	6.775	2.870	2.870	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.019	-0.017	9.034	-1.080	-1.080	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.025	12.054	0.669	0.669	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.029	13.786	0.203	0.203	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.024	0.000	17.490	0.486	0.486	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.011	20.740	-0.116	-0.116	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.942	23.828	-9.410	-9.410	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.078	0.035	27.468	0.116	0.116	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.860	-0.898	28.289	-9.371	-9.371	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.007	0.023	26.114	-0.202	-0.202	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	0.014	20.134	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.009	-0.008	22.057	-0.083	-0.083	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.028	0.007	16.422	-0.257	-0.257	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.017	15.809	0.412	0.412	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.045	0.017	7.040	-0.405	-0.405	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.054	0.051	8.733	0.156	0.156	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.013	-0.020	1.883	-13.161	-19.139	14.258	-3.901	-4.380	0.033
164	A	164	HIS	0	-0.010	-0.011	4.045	-7.753	-7.158	-0.001	-0.165	-0.428	0.000
165	A	165	MET	0	-0.029	-0.027	2.211	-32.250	-26.439	5.911	-4.063	-7.658	-0.027
166	A	166	GLU	-1	-0.768	-0.843	2.163	-51.790	-43.965	6.325	-4.144	-10.006	0.000
167	A	167	LEU	0	-0.004	0.004	3.168	-3.124	-0.766	2.173	-1.258	-3.274	-0.007
168	A	168	PRO	0	-0.012	-0.025	2.400	-3.903	-1.768	0.943	-0.666	-2.412	0.001
169	A	169	THR	0	0.008	0.025	3.378	1.029	1.018	0.040	0.201	-0.230	0.000
170	A	170	GLY	0	0.016	0.023	4.783	1.869	1.969	-0.001	-0.007	-0.091	0.000
171	A	171	VAL	0	-0.016	0.017	6.108	0.959	0.959	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.055	-0.044	3.308	-0.411	0.535	0.033	-0.233	-0.746	0.000
173	A	173	ALA	0	0.031	0.013	6.441	1.670	1.670	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.038	0.002	6.779	-3.474	-3.474	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.001	8.613	0.627	0.627	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.716	-0.829	11.039	-17.253	-17.253	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	-0.021	13.208	-1.384	-1.384	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.830	-0.842	15.228	-14.188	-14.188	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.013	11.644	-0.067	-0.067	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.006	0.000	11.590	-0.635	-0.635	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.017	-0.004	5.558	0.176	0.176	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.041	0.002	11.663	2.350	2.350	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.061	0.015	12.771	-1.255	-1.255	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.003	0.024	12.983	-0.326	-0.326	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	0.006	8.104	-0.393	-0.393	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.058	0.039	6.624	1.205	1.205	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.677	-0.784	3.236	-40.925	-40.250	0.021	-0.120	-0.575	0.000
188	A	188	ARG	1	0.862	0.919	2.663	21.832	23.249	0.659	-0.660	-1.416	-0.005
189	A	189	GLN	0	0.077	0.049	2.314	-7.237	-4.706	4.695	-1.058	-6.169	-0.004
190	A	190	THR	0	-0.020	-0.021	3.523	4.762	5.049	0.028	0.105	-0.421	0.000
191	A	191	ALA	0	-0.007	0.004	5.032	-1.500	-1.409	-0.001	-0.002	-0.087	0.000
192	A	192	GLN	0	0.059	0.048	5.272	3.386	3.386	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.025	0.041	7.075	-0.851	-0.851	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.029	0.026	9.564	0.294	0.294	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.038	0.029	11.620	0.722	0.722	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.008	0.000	15.116	-0.521	-0.521	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.798	-0.859	15.613	-15.450	-15.450	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.024	-0.024	17.843	0.216	0.216	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.028	-0.028	20.661	-0.442	-0.442	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.043	-0.010	18.967	0.334	0.334	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.033	23.365	0.136	0.136	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.006	26.163	0.255	0.255	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.007	0.007	21.477	0.547	0.547	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.015	0.013	24.943	0.169	0.169	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.002	0.002	26.698	0.247	0.247	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.029	0.026	27.270	0.246	0.246	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.023	-0.012	25.740	0.240	0.240	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	0.002	27.948	0.190	0.190	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.001	-0.029	31.192	0.168	0.168	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.014	29.195	0.199	0.199	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	-0.004	30.784	0.168	0.168	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.007	0.018	32.234	0.195	0.195	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.022	0.006	33.607	0.214	0.214	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.045	-0.036	31.792	0.196	0.196	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.037	0.035	34.750	0.029	0.029	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.768	-0.823	32.673	-7.811	-7.811	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.890	0.912	35.348	6.650	6.650	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.024	-0.006	32.859	0.160	0.160	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.016	33.662	0.096	0.096	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	0.033	36.995	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.024	0.031	39.362	0.240	0.240	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.948	0.974	41.863	5.984	5.984	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.016	0.006	41.649	0.167	0.167	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.091	0.021	42.038	-0.109	-0.109	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.042	-0.029	38.252	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.033	0.013	41.128	0.032	0.032	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.043	0.017	35.786	-0.113	-0.113	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.004	0.017	37.274	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.732	-0.799	37.971	-7.385	-7.385	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.021	0.007	31.417	-0.143	-0.143	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.016	-0.003	33.479	-0.364	-0.364	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.007	0.025	33.061	-0.259	-0.259	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.013	0.016	33.373	-0.156	-0.156	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.003	30.253	-0.227	-0.227	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.004	0.005	28.872	-0.370	-0.370	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.883	0.958	28.309	8.355	8.355	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.003	0.000	27.925	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.013	0.029	23.187	-0.411	-0.411	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.062	0.038	24.344	-0.453	-0.453	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.787	-0.806	23.928	-11.640	-11.640	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.003	0.026	26.742	0.294	0.294	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.004	0.019	29.736	-0.209	-0.209	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.040	0.013	31.555	0.244	0.244	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.037	0.007	33.817	0.064	0.064	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.755	-0.804	32.650	-8.738	-8.738	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.033	0.010	27.732	0.282	0.282	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.008	0.001	32.076	0.019	0.019	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.780	-0.851	35.391	-7.633	-7.633	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.006	-0.001	29.674	0.097	0.097	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.012	0.002	30.501	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.026	33.802	0.154	0.154	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.017	34.959	0.177	0.177	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.019	0.019	30.904	0.107	0.107	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.038	-0.020	35.606	0.181	0.181	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.004	-0.007	38.334	0.166	0.166	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.019	-0.001	36.442	0.049	0.049	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.045	-0.044	36.825	0.135	0.135	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.036	0.037	39.963	0.112	0.112	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	0.015	38.611	0.099	0.099	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.050	0.044	39.456	-0.189	-0.189	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.032	0.000	35.297	-0.086	-0.086	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.008	0.000	37.190	-0.148	-0.148	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.736	-0.801	39.275	-6.699	-6.699	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.026	0.029	34.151	-0.041	-0.041	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.060	-0.033	34.729	-0.212	-0.212	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.033	0.027	35.805	-0.108	-0.108	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.002	-0.019	36.218	0.032	0.032	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.014	-0.010	29.582	-0.080	-0.080	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.852	0.908	33.219	7.105	7.105	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.784	-0.860	35.303	-7.251	-7.251	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.021	-0.001	31.718	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.048	0.002	28.858	-0.153	-0.153	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.031	-0.012	32.167	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.001	0.020	35.127	0.106	0.106	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.042	0.049	31.888	0.031	0.031	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.026	-0.007	28.512	0.250	0.250	0.000	0.000	0.000	0.000
277	A	277	ASN	0	0.000	0.011	32.769	0.248	0.248	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.047	0.033	32.358	0.190	0.190	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.812	0.934	33.225	7.442	7.442	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.005	-0.007	29.249	-0.245	-0.245	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.002	0.023	29.215	0.300	0.300	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.030	-0.006	27.694	-0.269	-0.269	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.016	0.019	26.866	-0.296	-0.296	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.011	-0.015	23.228	-0.249	-0.249	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.034	0.001	25.302	0.338	0.338	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.060	-0.017	20.777	0.063	0.063	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.015	-0.018	25.311	0.115	0.115	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.756	-0.790	20.951	-11.855	-11.855	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.713	-0.785	19.726	-12.352	-12.352	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.723	-0.817	15.457	-15.035	-15.035	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.001	19.747	-0.127	-0.127	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.011	0.009	22.223	0.338	0.338	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.027	-0.011	24.659	0.175	0.175	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.050	0.024	26.443	0.198	0.198	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.678	-0.763	22.464	-11.158	-11.158	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.001	0.010	25.811	0.154	0.154	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.061	0.037	28.424	0.221	0.221	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.851	0.939	24.143	10.611	10.611	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.007	-0.016	24.516	0.350	0.350	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.035	-0.011	28.591	0.182	0.182	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.041	-0.028	31.997	0.263	0.263	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.009	0.018	31.000	0.182	0.182	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.029	-0.007	29.703	0.112	0.112	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.834	-0.885	29.190	-9.411	-9.411	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.037	-0.030	27.080	-0.088	-0.088	0.000	0.000	0.000	0.000
307	A	502	HOH	0	-0.004	-0.010	8.439	1.218	1.218	0.000	0.000	0.000	0.000
308	A	503	HOH	0	-0.019	-0.022	37.075	0.061	0.061	0.000	0.000	0.000	0.000
309	A	504	HOH	0	-0.052	-0.037	18.471	0.092	0.092	0.000	0.000	0.000	0.000
310	A	505	HOH	0	-0.028	-0.033	15.333	0.283	0.283	0.000	0.000	0.000	0.000
311	A	506	HOH	0	-0.006	-0.039	19.514	-0.036	-0.036	0.000	0.000	0.000	0.000
312	A	507	HOH	0	-0.055	-0.046	39.967	0.018	0.018	0.000	0.000	0.000	0.000
313	A	508	HOH	0	-0.042	-0.031	12.696	0.577	0.577	0.000	0.000	0.000	0.000
314	A	509	HOH	0	-0.016	-0.017	21.462	0.220	0.220	0.000	0.000	0.000	0.000
315	A	510	HOH	0	0.012	-0.014	16.936	0.394	0.394	0.000	0.000	0.000	0.000
316	A	511	HOH	0	-0.063	-0.041	42.832	0.065	0.065	0.000	0.000	0.000	0.000
317	A	512	HOH	0	0.008	-0.004	42.578	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	513	HOH	0	-0.024	-0.034	6.535	-0.455	-0.455	0.000	0.000	0.000	0.000
319	A	514	HOH	0	-0.010	-0.030	11.919	-0.276	-0.276	0.000	0.000	0.000	0.000
320	A	515	HOH	0	0.006	0.003	37.033	0.053	0.053	0.000	0.000	0.000	0.000
321	A	516	HOH	0	-0.007	-0.002	25.500	-0.123	-0.123	0.000	0.000	0.000	0.000
322	A	517	HOH	0	-0.022	-0.021	46.600	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	518	HOH	0	-0.020	-0.017	31.150	0.110	0.110	0.000	0.000	0.000	0.000
324	A	519	HOH	0	-0.020	-0.034	18.378	0.267	0.267	0.000	0.000	0.000	0.000
325	A	520	HOH	0	0.008	-0.012	27.282	-0.059	-0.059	0.000	0.000	0.000	0.000
326	A	521	HOH	0	-0.064	-0.043	34.335	0.083	0.083	0.000	0.000	0.000	0.000
327	A	522	HOH	0	0.012	0.012	39.299	0.057	0.057	0.000	0.000	0.000	0.000
328	A	523	HOH	0	-0.006	-0.007	6.928	-0.130	-0.130	0.000	0.000	0.000	0.000
329	A	524	HOH	0	-0.036	-0.039	39.573	-0.034	-0.034	0.000	0.000	0.000	0.000
330	A	525	HOH	0	-0.003	-0.003	21.196	0.105	0.105	0.000	0.000	0.000	0.000
331	A	526	HOH	0	-0.009	-0.019	17.114	0.403	0.403	0.000	0.000	0.000	0.000
332	A	527	HOH	0	0.001	-0.017	25.502	0.064	0.064	0.000	0.000	0.000	0.000
333	A	528	HOH	0	-0.023	-0.019	20.636	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	529	HOH	0	0.008	0.006	10.469	0.728	0.728	0.000	0.000	0.000	0.000
335	A	530	HOH	0	-0.048	-0.040	36.845	0.079	0.079	0.000	0.000	0.000	0.000
336	A	531	HOH	0	-0.035	-0.041	13.366	-0.597	-0.597	0.000	0.000	0.000	0.000
337	A	532	HOH	0	0.013	0.003	17.218	-0.247	-0.247	0.000	0.000	0.000	0.000
338	A	533	HOH	0	-0.010	-0.029	16.067	0.388	0.388	0.000	0.000	0.000	0.000
339	A	534	HOH	0	-0.032	-0.029	26.875	0.046	0.046	0.000	0.000	0.000	0.000
340	A	535	HOH	0	0.000	0.005	21.638	-0.228	-0.228	0.000	0.000	0.000	0.000
341	A	536	HOH	0	-0.035	-0.029	32.968	-0.081	-0.081	0.000	0.000	0.000	0.000
342	A	537	HOH	0	-0.023	-0.025	25.328	0.153	0.153	0.000	0.000	0.000	0.000
343	A	538	HOH	0	-0.036	-0.030	14.889	0.230	0.230	0.000	0.000	0.000	0.000
344	A	539	HOH	0	-0.040	-0.026	31.526	0.016	0.016	0.000	0.000	0.000	0.000
345	A	540	HOH	0	-0.005	-0.017	14.445	-0.271	-0.271	0.000	0.000	0.000	0.000
346	A	541	HOH	0	-0.033	-0.024	24.172	-0.103	-0.103	0.000	0.000	0.000	0.000
347	A	542	HOH	0	-0.023	-0.022	2.441	-2.654	-1.026	1.347	-1.441	-1.534	-0.021
348	A	543	HOH	0	0.011	0.006	28.450	0.148	0.148	0.000	0.000	0.000	0.000
349	A	544	HOH	0	-0.045	-0.034	20.798	0.071	0.071	0.000	0.000	0.000	0.000
350	A	545	HOH	0	-0.054	-0.041	39.551	0.088	0.088	0.000	0.000	0.000	0.000
351	A	546	HOH	0	-0.020	-0.015	10.222	0.511	0.511	0.000	0.000	0.000	0.000
352	A	547	HOH	0	-0.038	-0.028	18.678	0.286	0.286	0.000	0.000	0.000	0.000
353	A	548	HOH	0	-0.027	-0.030	21.595	0.095	0.095	0.000	0.000	0.000	0.000
354	A	549	HOH	0	-0.014	-0.010	36.345	-0.038	-0.038	0.000	0.000	0.000	0.000
355	A	550	HOH	0	-0.034	-0.049	24.137	0.218	0.218	0.000	0.000	0.000	0.000
356	A	551	HOH	0	-0.017	-0.014	20.503	-0.063	-0.063	0.000	0.000	0.000	0.000
357	A	552	HOH	0	0.003	-0.011	23.453	-0.043	-0.043	0.000	0.000	0.000	0.000
358	A	553	HOH	0	0.013	-0.006	43.725	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	554	HOH	0	-0.011	-0.021	24.473	0.031	0.031	0.000	0.000	0.000	0.000
360	A	555	HOH	0	-0.017	-0.022	25.222	0.020	0.020	0.000	0.000	0.000	0.000
361	A	556	HOH	0	-0.027	-0.034	35.463	0.038	0.038	0.000	0.000	0.000	0.000
362	A	557	HOH	0	-0.052	-0.051	43.117	0.004	0.004	0.000	0.000	0.000	0.000
363	A	558	HOH	0	-0.028	-0.016	30.635	0.064	0.064	0.000	0.000	0.000	0.000
364	A	559	HOH	0	-0.029	-0.028	26.129	-0.128	-0.128	0.000	0.000	0.000	0.000
365	A	560	HOH	0	-0.001	-0.007	25.878	0.012	0.012	0.000	0.000	0.000	0.000
366	A	561	HOH	0	-0.029	-0.040	13.171	-0.380	-0.380	0.000	0.000	0.000	0.000
367	A	562	HOH	0	-0.035	-0.036	5.121	-1.109	-1.073	-0.001	-0.001	-0.034	0.000
368	A	563	HOH	0	0.012	-0.014	22.332	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	564	HOH	0	-0.009	-0.010	13.622	0.331	0.331	0.000	0.000	0.000	0.000
370	A	565	HOH	0	0.024	0.007	27.970	0.067	0.067	0.000	0.000	0.000	0.000
371	A	566	HOH	0	-0.014	-0.016	34.205	-0.079	-0.079	0.000	0.000	0.000	0.000
372	A	567	HOH	0	-0.009	-0.009	23.019	0.043	0.043	0.000	0.000	0.000	0.000
373	A	568	HOH	0	-0.043	-0.043	7.518	0.326	0.326	0.000	0.000	0.000	0.000
374	A	569	HOH	0	-0.007	-0.023	12.273	-0.135	-0.135	0.000	0.000	0.000	0.000
375	A	570	HOH	0	-0.046	-0.039	23.937	-0.145	-0.145	0.000	0.000	0.000	0.000
376	A	571	HOH	0	-0.045	-0.033	25.458	0.001	0.001	0.000	0.000	0.000	0.000
377	A	572	HOH	0	-0.051	-0.049	41.291	-0.020	-0.020	0.000	0.000	0.000	0.000
378	A	573	HOH	0	-0.030	-0.019	31.279	-0.089	-0.089	0.000	0.000	0.000	0.000
379	A	574	HOH	0	0.012	0.005	34.594	0.014	0.014	0.000	0.000	0.000	0.000
380	A	575	HOH	0	-0.013	-0.016	41.326	-0.011	-0.011	0.000	0.000	0.000	0.000
381	A	576	HOH	0	-0.032	-0.023	12.232	-0.092	-0.092	0.000	0.000	0.000	0.000
382	A	577	HOH	0	-0.024	-0.016	20.366	-0.250	-0.250	0.000	0.000	0.000	0.000
383	A	578	HOH	0	-0.030	-0.034	39.476	0.039	0.039	0.000	0.000	0.000	0.000
384	A	579	HOH	0	-0.015	-0.011	28.759	0.149	0.149	0.000	0.000	0.000	0.000
385	A	580	HOH	0	-0.019	-0.029	11.458	-0.706	-0.706	0.000	0.000	0.000	0.000
386	A	581	HOH	0	-0.014	-0.023	20.433	-0.019	-0.019	0.000	0.000	0.000	0.000
387	A	582	HOH	0	0.011	0.007	43.717	-0.021	-0.021	0.000	0.000	0.000	0.000
388	A	583	HOH	0	-0.040	-0.046	33.586	0.070	0.070	0.000	0.000	0.000	0.000
389	A	584	HOH	0	-0.009	-0.014	43.452	0.023	0.023	0.000	0.000	0.000	0.000
390	A	585	HOH	0	-0.014	-0.014	18.218	0.391	0.391	0.000	0.000	0.000	0.000
391	A	586	HOH	0	-0.023	-0.015	23.847	-0.167	-0.167	0.000	0.000	0.000	0.000
392	A	587	HOH	0	-0.005	-0.003	13.566	0.032	0.032	0.000	0.000	0.000	0.000
393	A	588	HOH	0	-0.003	-0.006	20.974	0.185	0.185	0.000	0.000	0.000	0.000
394	A	589	HOH	0	-0.015	-0.029	25.959	0.070	0.070	0.000	0.000	0.000	0.000
395	A	590	HOH	0	-0.029	-0.023	37.686	0.086	0.086	0.000	0.000	0.000	0.000
396	A	591	HOH	0	0.012	0.007	37.725	0.059	0.059	0.000	0.000	0.000	0.000
397	A	592	HOH	0	-0.005	-0.017	14.425	0.357	0.357	0.000	0.000	0.000	0.000
398	A	593	HOH	0	-0.007	-0.023	17.926	-0.308	-0.308	0.000	0.000	0.000	0.000
399	A	594	HOH	0	0.005	0.004	20.984	-0.138	-0.138	0.000	0.000	0.000	0.000
400	A	595	HOH	0	0.000	-0.008	23.112	0.167	0.167	0.000	0.000	0.000	0.000
401	A	596	HOH	0	-0.008	-0.007	24.758	0.120	0.120	0.000	0.000	0.000	0.000
402	A	597	HOH	0	-0.014	-0.012	36.782	-0.049	-0.049	0.000	0.000	0.000	0.000
403	A	598	HOH	0	-0.031	-0.024	20.898	0.045	0.045	0.000	0.000	0.000	0.000
404	A	599	HOH	0	-0.002	-0.003	12.850	0.016	0.016	0.000	0.000	0.000	0.000
405	A	600	HOH	0	-0.012	-0.006	11.949	-0.446	-0.446	0.000	0.000	0.000	0.000
406	A	601	HOH	0	-0.003	0.004	34.688	0.025	0.025	0.000	0.000	0.000	0.000
407	A	602	HOH	0	-0.020	-0.042	23.825	-0.138	-0.138	0.000	0.000	0.000	0.000
408	A	603	HOH	0	-0.059	-0.048	20.919	0.134	0.134	0.000	0.000	0.000	0.000
409	A	604	HOH	0	0.006	-0.006	39.226	0.067	0.067	0.000	0.000	0.000	0.000
410	A	605	HOH	0	-0.017	-0.017	24.501	0.074	0.074	0.000	0.000	0.000	0.000
411	A	606	HOH	0	-0.011	-0.016	30.834	0.062	0.062	0.000	0.000	0.000	0.000
412	A	607	HOH	0	0.010	-0.011	18.983	0.233	0.233	0.000	0.000	0.000	0.000
413	A	608	HOH	0	-0.007	-0.011	35.975	-0.041	-0.041	0.000	0.000	0.000	0.000
414	A	609	HOH	0	-0.004	-0.023	8.570	-0.048	-0.048	0.000	0.000	0.000	0.000
415	A	610	HOH	0	-0.014	-0.021	26.348	0.008	0.008	0.000	0.000	0.000	0.000
416	A	611	HOH	0	-0.007	-0.009	34.483	0.094	0.094	0.000	0.000	0.000	0.000
417	A	612	HOH	0	-0.012	-0.006	18.464	0.064	0.064	0.000	0.000	0.000	0.000
418	A	613	HOH	0	0.005	-0.003	30.713	-0.080	-0.080	0.000	0.000	0.000	0.000
419	A	614	HOH	0	-0.041	-0.034	19.905	0.094	0.094	0.000	0.000	0.000	0.000
420	A	615	HOH	0	0.015	0.007	19.393	0.174	0.174	0.000	0.000	0.000	0.000
421	A	616	HOH	0	-0.038	-0.038	11.518	0.330	0.330	0.000	0.000	0.000	0.000
422	A	617	HOH	0	0.010	-0.009	29.757	-0.061	-0.061	0.000	0.000	0.000	0.000
423	A	618	HOH	0	-0.020	-0.028	4.843	0.411	0.411	0.000	0.000	0.000	0.000
424	A	619	HOH	0	-0.013	-0.018	35.752	0.018	0.018	0.000	0.000	0.000	0.000
425	A	620	HOH	0	-0.019	-0.024	25.619	0.077	0.077	0.000	0.000	0.000	0.000
426	A	621	HOH	0	-0.010	-0.009	11.540	-0.072	-0.072	0.000	0.000	0.000	0.000
427	A	622	HOH	0	-0.041	-0.040	7.351	1.414	1.414	0.000	0.000	0.000	0.000
428	A	623	HOH	0	-0.009	-0.003	38.709	0.027	0.027	0.000	0.000	0.000	0.000
429	A	624	HOH	0	-0.014	-0.018	22.374	0.134	0.134	0.000	0.000	0.000	0.000
430	A	625	HOH	0	0.013	-0.002	10.152	-0.301	-0.301	0.000	0.000	0.000	0.000
431	A	626	HOH	0	-0.020	-0.025	13.390	-0.093	-0.093	0.000	0.000	0.000	0.000
432	A	627	HOH	0	-0.007	-0.014	6.108	0.882	0.882	0.000	0.000	0.000	0.000
433	A	628	HOH	0	-0.012	-0.013	38.779	0.064	0.064	0.000	0.000	0.000	0.000
434	A	629	HOH	0	-0.007	-0.006	43.802	0.004	0.004	0.000	0.000	0.000	0.000
435	A	630	HOH	0	-0.011	-0.013	17.419	-0.437	-0.437	0.000	0.000	0.000	0.000
436	A	631	HOH	0	0.027	0.017	10.113	-0.213	-0.213	0.000	0.000	0.000	0.000
437	A	632	HOH	0	-0.003	-0.008	16.256	-0.043	-0.043	0.000	0.000	0.000	0.000
438	A	633	HOH	0	0.001	-0.011	2.889	-3.619	-2.283	0.293	-0.782	-0.847	-0.008
439	A	634	HOH	0	-0.014	-0.024	35.338	0.063	0.063	0.000	0.000	0.000	0.000
440	A	635	HOH	0	-0.011	-0.012	25.313	0.037	0.037	0.000	0.000	0.000	0.000
441	A	636	HOH	0	-0.014	-0.006	28.829	0.054	0.054	0.000	0.000	0.000	0.000
442	A	637	HOH	0	0.045	0.030	21.306	-0.273	-0.273	0.000	0.000	0.000	0.000
443	A	638	HOH	0	0.010	0.001	42.845	0.003	0.003	0.000	0.000	0.000	0.000
444	A	639	HOH	0	0.024	0.014	15.243	-0.338	-0.338	0.000	0.000	0.000	0.000
445	A	640	HOH	0	-0.017	-0.011	33.854	-0.029	-0.029	0.000	0.000	0.000	0.000
446	A	641	HOH	0	0.029	0.017	13.748	-0.232	-0.232	0.000	0.000	0.000	0.000
447	A	642	HOH	0	0.027	0.013	25.315	-0.054	-0.054	0.000	0.000	0.000	0.000
448	A	643	HOH	0	0.022	0.005	41.781	-0.046	-0.046	0.000	0.000	0.000	0.000
449	A	644	HOH	0	-0.010	0.000	32.374	-0.023	-0.023	0.000	0.000	0.000	0.000
450	A	645	HOH	0	-0.027	-0.025	7.635	0.683	0.683	0.000	0.000	0.000	0.000
451	A	646	HOH	0	0.018	0.010	34.107	-0.081	-0.081	0.000	0.000	0.000	0.000
452	A	647	HOH	0	-0.015	-0.017	18.249	0.145	0.145	0.000	0.000	0.000	0.000
453	A	648	HOH	0	-0.013	-0.016	23.438	0.114	0.114	0.000	0.000	0.000	0.000
454	A	649	HOH	0	-0.027	-0.021	10.666	0.020	0.020	0.000	0.000	0.000	0.000
455	A	650	HOH	0	-0.009	-0.001	29.020	0.113	0.113	0.000	0.000	0.000	0.000
456	A	651	HOH	0	-0.004	-0.009	26.483	0.049	0.049	0.000	0.000	0.000	0.000
457	A	652	HOH	0	0.012	0.000	24.529	-0.030	-0.030	0.000	0.000	0.000	0.000
458	A	653	HOH	0	-0.020	-0.026	35.305	0.101	0.101	0.000	0.000	0.000	0.000
459	A	654	HOH	0	0.010	0.002	18.474	0.146	0.146	0.000	0.000	0.000	0.000
460	A	655	HOH	0	-0.037	-0.033	26.492	0.013	0.013	0.000	0.000	0.000	0.000
461	A	656	HOH	0	0.009	-0.002	35.318	-0.012	-0.012	0.000	0.000	0.000	0.000
462	A	657	HOH	0	-0.019	-0.025	8.407	-0.417	-0.417	0.000	0.000	0.000	0.000
463	A	658	HOH	0	0.001	-0.003	41.700	-0.063	-0.063	0.000	0.000	0.000	0.000
464	A	659	HOH	0	0.004	0.002	20.638	-0.020	-0.020	0.000	0.000	0.000	0.000
465	A	660	HOH	0	-0.018	-0.015	9.722	0.542	0.542	0.000	0.000	0.000	0.000
466	A	661	HOH	0	-0.018	-0.016	42.925	0.028	0.028	0.000	0.000	0.000	0.000
467	A	662	HOH	0	0.003	-0.005	14.947	-0.489	-0.489	0.000	0.000	0.000	0.000
468	A	663	HOH	0	0.009	-0.012	8.857	-0.350	-0.350	0.000	0.000	0.000	0.000
469	A	664	HOH	0	0.015	0.007	11.923	-0.651	-0.651	0.000	0.000	0.000	0.000
470	A	665	HOH	0	0.020	0.003	19.366	0.094	0.094	0.000	0.000	0.000	0.000
471	A	666	HOH	0	-0.011	-0.014	7.645	-0.797	-0.797	0.000	0.000	0.000	0.000
472	A	667	HOH	0	-0.059	-0.043	14.641	0.233	0.233	0.000	0.000	0.000	0.000
473	A	668	HOH	0	-0.012	-0.017	20.976	-0.031	-0.031	0.000	0.000	0.000	0.000
474	A	669	HOH	0	-0.008	-0.014	18.826	-0.235	-0.235	0.000	0.000	0.000	0.000
475	A	670	HOH	0	-0.069	-0.047	40.965	0.067	0.067	0.000	0.000	0.000	0.000
476	A	671	HOH	0	0.033	0.014	23.267	-0.159	-0.159	0.000	0.000	0.000	0.000
477	A	672	HOH	0	-0.021	-0.020	17.201	-0.216	-0.216	0.000	0.000	0.000	0.000
478	A	673	HOH	0	-0.018	-0.023	33.918	0.003	0.003	0.000	0.000	0.000	0.000
479	A	674	HOH	0	-0.010	-0.010	40.737	-0.015	-0.015	0.000	0.000	0.000	0.000
480	A	675	HOH	0	-0.012	-0.014	20.001	-0.214	-0.214	0.000	0.000	0.000	0.000
481	A	676	HOH	0	0.009	0.004	15.355	0.283	0.283	0.000	0.000	0.000	0.000
482	A	677	HOH	0	0.011	-0.002	12.448	-0.635	-0.635	0.000	0.000	0.000	0.000
483	A	678	HOH	0	-0.031	-0.024	29.256	-0.020	-0.020	0.000	0.000	0.000	0.000
484	A	679	HOH	0	0.015	0.006	19.591	0.241	0.241	0.000	0.000	0.000	0.000
485	A	680	HOH	0	-0.017	-0.010	21.279	0.193	0.193	0.000	0.000	0.000	0.000
486	A	681	HOH	0	-0.003	-0.015	2.696	0.883	1.282	0.056	-0.175	-0.281	-0.001
487	A	682	HOH	0	0.010	0.015	24.642	0.222	0.222	0.000	0.000	0.000	0.000
488	A	683	HOH	0	-0.004	-0.012	15.440	-0.175	-0.175	0.000	0.000	0.000	0.000
489	A	684	HOH	0	0.008	-0.001	23.806	0.161	0.161	0.000	0.000	0.000	0.000
490	A	685	HOH	0	0.006	-0.005	11.304	-0.425	-0.425	0.000	0.000	0.000	0.000
491	A	686	HOH	0	0.001	-0.013	14.771	-0.338	-0.338	0.000	0.000	0.000	0.000
492	A	687	HOH	0	0.007	-0.001	13.685	-0.485	-0.485	0.000	0.000	0.000	0.000
493	A	688	HOH	0	0.013	0.004	9.107	1.132	1.132	0.000	0.000	0.000	0.000
494	A	689	HOH	0	0.006	0.000	20.554	0.200	0.200	0.000	0.000	0.000	0.000
495	A	690	HOH	0	0.006	0.004	38.909	-0.032	-0.032	0.000	0.000	0.000	0.000
496	A	691	HOH	0	-0.010	-0.010	10.768	0.313	0.313	0.000	0.000	0.000	0.000
497	A	692	HOH	0	0.007	-0.013	34.873	0.066	0.066	0.000	0.000	0.000	0.000
498	A	693	HOH	0	0.016	0.008	44.079	0.028	0.028	0.000	0.000	0.000	0.000
499	A	694	HOH	0	0.003	0.005	34.280	0.011	0.011	0.000	0.000	0.000	0.000
500	A	695	HOH	0	-0.018	-0.022	15.386	-0.065	-0.065	0.000	0.000	0.000	0.000
501	A	696	HOH	0	0.002	-0.001	40.633	-0.006	-0.006	0.000	0.000	0.000	0.000
502	A	697	HOH	0	-0.019	-0.021	2.907	-6.416	-4.927	0.252	-0.846	-0.895	-0.009
503	A	698	HOH	0	-0.003	-0.010	6.164	-0.747	-0.747	0.000	0.000	0.000	0.000
504	A	699	HOH	0	-0.008	-0.009	12.498	-0.005	-0.005	0.000	0.000	0.000	0.000
505	A	700	HOH	0	-0.042	-0.036	26.707	0.110	0.110	0.000	0.000	0.000	0.000
506	A	701	HOH	0	-0.002	-0.001	16.910	-0.345	-0.345	0.000	0.000	0.000	0.000
507	A	702	HOH	0	0.007	-0.009	22.313	0.011	0.011	0.000	0.000	0.000	0.000
508	A	703	HOH	0	-0.033	-0.031	22.927	0.171	0.171	0.000	0.000	0.000	0.000
509	A	704	HOH	0	-0.001	-0.013	36.293	0.074	0.074	0.000	0.000	0.000	0.000
510	A	705	HOH	0	-0.014	-0.025	9.788	-0.843	-0.843	0.000	0.000	0.000	0.000
511	A	706	HOH	0	-0.028	-0.033	12.916	0.604	0.604	0.000	0.000	0.000	0.000
512	A	707	HOH	0	-0.008	-0.015	16.630	-0.134	-0.134	0.000	0.000	0.000	0.000
513	A	708	HOH	0	-0.005	-0.007	9.285	0.242	0.242	0.000	0.000	0.000	0.000
514	A	709	HOH	0	0.039	0.023	20.369	0.199	0.199	0.000	0.000	0.000	0.000
515	A	710	HOH	0	0.014	0.005	40.971	-0.006	-0.006	0.000	0.000	0.000	0.000
516	A	711	HOH	0	0.026	0.026	10.139	-0.757	-0.757	0.000	0.000	0.000	0.000
517	A	712	HOH	0	-0.034	-0.025	40.715	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	713	HOH	0	-0.024	-0.034	19.030	-0.255	-0.255	0.000	0.000	0.000	0.000
519	A	714	HOH	0	0.002	-0.013	9.537	-0.153	-0.153	0.000	0.000	0.000	0.000
520	A	715	HOH	0	-0.007	-0.023	27.485	-0.061	-0.061	0.000	0.000	0.000	0.000
521	A	716	HOH	0	-0.024	-0.017	4.783	0.660	0.672	-0.001	-0.002	-0.009	0.000
522	A	717	HOH	0	-0.006	-0.014	26.554	0.033	0.033	0.000	0.000	0.000	0.000
523	A	718	HOH	0	-0.036	-0.035	22.884	0.019	0.019	0.000	0.000	0.000	0.000
524	A	719	HOH	0	0.035	0.026	22.436	-0.111	-0.111	0.000	0.000	0.000	0.000
525	A	720	HOH	0	-0.001	-0.003	26.450	-0.020	-0.020	0.000	0.000	0.000	0.000
526	A	721	HOH	0	-0.026	-0.027	17.904	-0.269	-0.269	0.000	0.000	0.000	0.000
527	A	722	HOH	0	-0.003	-0.010	35.401	-0.054	-0.054	0.000	0.000	0.000	0.000
528	A	723	HOH	0	-0.041	-0.036	22.167	0.102	0.102	0.000	0.000	0.000	0.000
529	A	724	HOH	0	-0.005	-0.006	9.624	-0.038	-0.038	0.000	0.000	0.000	0.000
530	A	725	HOH	0	-0.043	-0.031	22.503	0.161	0.161	0.000	0.000	0.000	0.000
531	A	726	HOH	0	-0.035	-0.026	12.633	0.067	0.067	0.000	0.000	0.000	0.000
532	A	727	HOH	0	-0.034	-0.030	29.399	-0.110	-0.110	0.000	0.000	0.000	0.000
533	A	728	HOH	0	-0.005	-0.018	28.903	-0.070	-0.070	0.000	0.000	0.000	0.000
534	A	729	HOH	0	-0.008	-0.014	36.151	-0.023	-0.023	0.000	0.000	0.000	0.000
535	A	730	HOH	0	-0.012	-0.013	20.900	0.244	0.244	0.000	0.000	0.000	0.000
536	A	731	HOH	0	0.027	0.024	33.115	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	732	HOH	0	0.008	0.003	41.445	0.004	0.004	0.000	0.000	0.000	0.000
538	A	733	HOH	0	-0.016	-0.015	24.538	-0.047	-0.047	0.000	0.000	0.000	0.000
539	A	734	HOH	0	-0.052	-0.046	14.426	0.253	0.253	0.000	0.000	0.000	0.000
540	A	735	HOH	0	0.022	-0.002	19.173	-0.363	-0.363	0.000	0.000	0.000	0.000
541	A	736	HOH	0	0.005	0.001	21.304	-0.219	-0.219	0.000	0.000	0.000	0.000
542	A	737	HOH	0	-0.042	-0.042	23.831	0.028	0.028	0.000	0.000	0.000	0.000
543	A	738	HOH	0	0.000	-0.005	27.082	0.115	0.115	0.000	0.000	0.000	0.000
544	A	739	HOH	0	0.005	0.002	28.077	-0.016	-0.016	0.000	0.000	0.000	0.000
545	A	740	HOH	0	-0.022	-0.019	21.190	0.124	0.124	0.000	0.000	0.000	0.000
546	A	741	HOH	0	-0.043	-0.036	19.221	-0.064	-0.064	0.000	0.000	0.000	0.000
547	A	742	HOH	0	-0.002	-0.009	23.294	-0.178	-0.178	0.000	0.000	0.000	0.000
548	A	743	HOH	0	-0.040	-0.041	30.644	-0.073	-0.073	0.000	0.000	0.000	0.000
549	A	744	HOH	0	-0.014	-0.015	25.789	0.168	0.168	0.000	0.000	0.000	0.000
550	A	745	HOH	0	0.003	-0.003	26.495	0.084	0.084	0.000	0.000	0.000	0.000
551	A	746	HOH	0	-0.019	-0.005	21.617	-0.162	-0.162	0.000	0.000	0.000	0.000
552	A	747	HOH	0	-0.028	-0.022	32.493	0.096	0.096	0.000	0.000	0.000	0.000
553	A	748	HOH	0	-0.044	-0.028	26.121	0.124	0.124	0.000	0.000	0.000	0.000
554	A	749	HOH	0	-0.014	-0.019	8.312	0.985	0.985	0.000	0.000	0.000	0.000
555	A	750	HOH	0	-0.039	-0.028	20.132	-0.008	-0.008	0.000	0.000	0.000	0.000
556	A	751	HOH	0	0.028	0.020	20.661	0.071	0.071	0.000	0.000	0.000	0.000
557	A	752	HOH	0	-0.043	-0.032	28.480	-0.141	-0.141	0.000	0.000	0.000	0.000
558	A	753	HOH	0	-0.041	-0.026	26.197	0.036	0.036	0.000	0.000	0.000	0.000
559	A	754	HOH	0	0.004	-0.015	22.112	-0.284	-0.284	0.000	0.000	0.000	0.000
560	A	755	HOH	0	-0.018	-0.027	38.417	-0.005	-0.005	0.000	0.000	0.000	0.000
561	A	756	HOH	0	-0.009	-0.019	33.959	0.024	0.024	0.000	0.000	0.000	0.000
562	A	757	HOH	0	-0.001	-0.014	26.091	0.168	0.168	0.000	0.000	0.000	0.000
563	A	758	HOH	0	0.015	0.009	24.318	0.187	0.187	0.000	0.000	0.000	0.000
564	A	759	HOH	0	-0.007	-0.015	19.367	0.068	0.068	0.000	0.000	0.000	0.000
565	A	760	HOH	0	-0.018	-0.016	12.021	-0.305	-0.305	0.000	0.000	0.000	0.000
566	A	761	HOH	0	-0.014	-0.007	16.189	0.081	0.081	0.000	0.000	0.000	0.000
567	A	762	HOH	0	-0.024	-0.022	26.278	0.006	0.006	0.000	0.000	0.000	0.000
568	A	763	HOH	0	0.001	-0.003	22.450	-0.077	-0.077	0.000	0.000	0.000	0.000
569	A	764	HOH	0	-0.016	-0.018	19.902	-0.045	-0.045	0.000	0.000	0.000	0.000
570	A	765	HOH	0	-0.017	-0.016	24.777	0.163	0.163	0.000	0.000	0.000	0.000
571	A	766	HOH	0	-0.017	-0.011	22.953	0.221	0.221	0.000	0.000	0.000	0.000
572	A	767	HOH	0	0.024	0.007	28.123	-0.141	-0.141	0.000	0.000	0.000	0.000
573	A	768	HOH	0	-0.001	-0.010	19.726	-0.178	-0.178	0.000	0.000	0.000	0.000
574	A	769	HOH	0	0.007	0.000	15.917	-0.212	-0.212	0.000	0.000	0.000	0.000
575	A	770	HOH	0	0.008	0.009	15.825	-0.292	-0.292	0.000	0.000	0.000	0.000
576	A	771	HOH	0	-0.009	-0.008	23.757	0.160	0.160	0.000	0.000	0.000	0.000
577	A	772	HOH	0	-0.050	-0.042	44.174	0.010	0.010	0.000	0.000	0.000	0.000
578	A	773	HOH	0	-0.030	-0.035	20.385	-0.135	-0.135	0.000	0.000	0.000	0.000
579	A	774	HOH	0	0.002	-0.003	2.089	-16.730	-15.598	5.571	-2.803	-3.900	-0.036
580	A	775	HOH	0	-0.001	-0.015	2.541	-3.378	-2.439	0.981	-0.793	-1.128	-0.006
581	A	776	HOH	0	0.017	0.007	4.613	-0.896	-0.847	-0.001	-0.001	-0.047	0.000
582	A	777	HOH	0	0.007	0.005	22.179	0.072	0.072	0.000	0.000	0.000	0.000
583	A	778	HOH	0	-0.003	-0.009	27.783	-0.140	-0.140	0.000	0.000	0.000	0.000
584	A	779	HOH	0	-0.002	-0.005	26.976	-0.012	-0.012	0.000	0.000	0.000	0.000
585	A	780	HOH	0	-0.003	-0.011	10.981	-0.289	-0.289	0.000	0.000	0.000	0.000
586	A	781	HOH	0	0.001	-0.003	32.942	0.116	0.116	0.000	0.000	0.000	0.000
587	A	782	HOH	0	0.026	0.010	42.178	0.014	0.014	0.000	0.000	0.000	0.000
588	A	783	HOH	0	-0.044	-0.029	35.693	0.024	0.024	0.000	0.000	0.000	0.000
589	A	784	HOH	0	-0.010	-0.010	43.801	-0.027	-0.027	0.000	0.000	0.000	0.000
590	A	785	HOH	0	0.029	0.027	24.851	-0.165	-0.165	0.000	0.000	0.000	0.000
591	A	786	HOH	0	0.013	-0.008	24.869	0.152	0.152	0.000	0.000	0.000	0.000
592	A	787	HOH	0	-0.031	-0.025	26.236	-0.025	-0.025	0.000	0.000	0.000	0.000
593	A	788	HOH	0	0.041	0.027	21.046	-0.201	-0.201	0.000	0.000	0.000	0.000
594	A	789	HOH	0	-0.030	-0.027	36.859	0.071	0.071	0.000	0.000	0.000	0.000
595	A	790	HOH	0	-0.025	-0.024	26.772	0.163	0.163	0.000	0.000	0.000	0.000
596	A	791	HOH	0	-0.022	-0.020	12.390	0.580	0.580	0.000	0.000	0.000	0.000
597	A	792	HOH	0	0.022	0.012	39.936	0.025	0.025	0.000	0.000	0.000	0.000
598	A	793	HOH	0	0.010	-0.007	40.805	0.053	0.053	0.000	0.000	0.000	0.000
599	A	794	HOH	0	-0.006	-0.011	27.306	-0.083	-0.083	0.000	0.000	0.000	0.000
600	A	795	HOH	0	0.004	0.008	26.416	0.129	0.129	0.000	0.000	0.000	0.000
601	A	796	HOH	0	-0.024	-0.023	30.205	0.092	0.092	0.000	0.000	0.000	0.000
602	A	797	HOH	0	-0.027	-0.015	16.115	0.025	0.025	0.000	0.000	0.000	0.000
603	A	798	HOH	0	-0.001	0.000	42.776	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:405:UHY )