FMO DATABASE

FMODB ID: MM12Z

Calculation Name: 6WEN-A-Xray115

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 6WEN

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-05-11

Reference: A. Yamamoto, K. Kato, Y. Handa, Y. Kawashima, K. Fukuzawa et. Al., FMO Calculation for SARS Cov-2 related proteins. To be published.

DOI:

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	Auto
Number of fragment	459
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2600857.564324
FMO2-HF: Nuclear repulsion	2515733.686256
FMO2-HF: Total energy	-85123.878068
FMO2-MP2: Total energy	-85366.057384

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL )

Summations of interaction energy for fragment #1(A:3:VAL )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-42.759	-32.878	2.722	-5.625	-6.976	-0.05

Interaction energy analysis for fragmet #1(A:3:VAL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.912

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	SER	0	0.006	0.021	3.349	-2.417	-0.376	0.005	-0.959	-1.087	-0.004
4	A	6	PHE	0	-0.005	0.022	5.220	4.863	4.999	-0.001	-0.007	-0.128	0.000
5	A	7	SER	0	0.017	0.002	8.678	1.627	1.627	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.060	0.034	11.477	0.821	0.821	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.028	-0.029	11.295	1.364	1.364	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.010	0.037	15.728	0.033	0.033	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.987	0.996	17.630	15.072	15.072	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.014	0.023	19.003	0.796	0.796	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.066	0.026	20.144	0.510	0.510	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.881	-0.917	18.997	-14.870	-14.870	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.040	-0.022	15.755	-0.223	-0.223	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.007	0.019	15.715	-0.957	-0.957	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.026	0.025	14.250	0.382	0.382	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.033	0.022	16.620	-0.253	-0.253	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.809	0.896	12.884	22.833	22.833	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.027	0.014	17.391	0.343	0.343	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.012	0.010	15.312	-0.177	-0.177	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.716	-0.803	16.879	-16.610	-16.610	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.025	-0.003	13.519	-1.280	-1.280	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.002	0.003	12.701	-1.931	-1.931	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.864	-0.929	12.499	-20.773	-20.773	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.745	-0.807	10.697	-27.097	-27.097	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.033	0.014	8.451	-3.611	-3.611	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.888	0.962	7.400	15.605	15.605	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.859	0.941	7.971	20.379	20.379	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.031	-0.005	5.057	-4.869	-4.869	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.908	0.975	2.444	22.990	24.519	0.650	-0.847	-1.333	-0.007
30	A	32	PRO	0	0.033	0.025	2.607	-21.454	-17.597	1.777	-2.802	-2.831	-0.032
31	A	33	THR	0	-0.007	0.000	3.579	-1.512	-0.831	0.009	-0.183	-0.507	-0.001
32	A	34	VAL	0	-0.010	-0.009	4.683	3.523	3.584	-0.001	-0.007	-0.053	0.000
33	A	35	VAL	0	-0.007	0.013	8.225	-0.762	-0.762	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.022	0.001	10.566	1.072	1.072	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.035	-0.042	14.101	0.231	0.231	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.003	0.020	17.046	0.313	0.313	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.052	0.029	20.455	0.471	0.471	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.002	-0.005	22.147	0.165	0.165	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.022	0.017	25.064	-0.354	-0.354	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.004	-0.015	27.194	-0.074	-0.074	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.009	-0.002	21.394	-0.106	-0.106	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.828	0.927	24.430	10.421	10.421	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.047	0.023	21.175	0.202	0.202	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.050	0.051	24.083	-0.259	-0.259	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.077	0.047	25.891	0.231	0.231	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.016	0.019	24.476	-0.361	-0.361	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.021	0.005	18.228	-0.221	-0.221	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.007	0.016	19.697	-0.646	-0.646	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.002	0.009	20.578	-0.333	-0.333	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.021	0.022	19.455	-0.094	-0.094	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.023	0.006	14.261	-0.635	-0.635	0.000	0.000	0.000	0.000
52	A	54	ASN	0	0.033	0.001	16.917	-0.834	-0.834	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.930	0.982	19.219	12.880	12.880	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.005	0.015	15.426	0.019	0.019	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.004	0.015	14.148	-0.741	-0.741	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.041	-0.016	16.436	-0.289	-0.289	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.012	0.004	19.911	0.492	0.492	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.055	0.040	17.117	0.446	0.446	0.000	0.000	0.000	0.000
59	A	61	MET	0	0.031	0.031	15.589	0.463	0.463	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.007	0.009	18.553	0.404	0.404	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.006	0.010	21.985	0.449	0.449	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.718	-0.810	16.844	-16.509	-16.509	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.008	-0.004	20.594	0.184	0.184	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.728	-0.815	22.464	-10.876	-10.876	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.822	-0.856	23.897	-11.000	-11.000	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.051	0.048	22.168	0.168	0.168	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.001	0.004	24.315	0.338	0.338	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.026	0.005	27.142	0.380	0.380	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.017	0.021	27.510	0.517	0.517	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.047	-0.023	25.221	0.252	0.252	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.074	0.060	27.895	0.076	0.076	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.011	0.001	27.671	-0.488	-0.488	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.016	0.001	21.951	0.035	0.035	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.898	0.973	26.524	11.287	11.287	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.025	0.007	26.611	-0.490	-0.490	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.008	0.024	25.593	0.314	0.314	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.022	0.029	24.115	-0.236	-0.236	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.055	-0.046	18.897	-0.522	-0.522	0.000	0.000	0.000	0.000
79	A	81	CYS	0	-0.037	0.009	19.570	0.364	0.364	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.004	0.009	13.534	-0.661	-0.661	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.035	0.036	15.516	0.650	0.650	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.075	0.027	12.625	-2.179	-2.179	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.038	-0.004	10.117	0.770	0.770	0.000	0.000	0.000	0.000
84	A	86	HIS	0	0.036	0.019	10.981	-0.680	-0.680	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.016	-0.023	9.923	-1.356	-1.356	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.005	0.010	9.224	-1.802	-1.802	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.003	-0.001	6.333	-2.840	-2.840	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.887	0.966	5.003	32.120	32.120	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.056	0.040	6.907	3.118	3.118	0.000	0.000	0.000	0.000
90	A	92	CYS	0	-0.010	0.001	10.016	-1.391	-1.391	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.017	0.008	12.795	1.143	1.143	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.027	-0.001	14.763	0.460	0.460	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.032	0.009	17.430	0.470	0.470	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.023	0.024	20.069	0.021	0.021	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.023	0.012	23.773	0.230	0.230	0.000	0.000	0.000	0.000
96	A	98	PRO	0	0.007	0.013	25.190	0.156	0.156	0.000	0.000	0.000	0.000
97	A	99	ASN	0	0.022	0.016	28.727	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.039	0.022	30.609	0.311	0.311	0.000	0.000	0.000	0.000
99	A	101	ASN	0	-0.039	-0.008	32.119	0.490	0.490	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.840	0.919	33.899	8.586	8.586	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.065	0.062	35.762	0.141	0.141	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.694	-0.767	30.821	-9.693	-9.693	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.738	-0.789	33.809	-8.448	-8.448	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.054	0.020	29.887	-0.363	-0.363	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.010	0.021	30.440	-0.508	-0.508	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.030	0.003	28.884	-0.297	-0.297	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.013	-0.005	24.638	-0.424	-0.424	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.850	0.934	24.962	10.542	10.542	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.035	0.015	24.650	-0.377	-0.377	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.014	0.012	22.988	-0.450	-0.450	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.068	0.011	19.451	-0.959	-0.959	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.829	-0.888	19.814	-12.160	-12.160	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.040	-0.001	18.832	-0.335	-0.335	0.000	0.000	0.000	0.000
114	A	116	PHE	0	0.058	0.004	15.697	-0.804	-0.804	0.000	0.000	0.000	0.000
115	A	117	ASN	0	0.020	0.011	15.152	-1.718	-1.718	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.021	0.040	16.019	0.240	0.240	0.000	0.000	0.000	0.000
117	A	119	HIS	0	0.035	0.026	10.964	-2.054	-2.054	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.760	-0.823	6.905	-30.905	-30.905	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.022	-0.010	6.000	0.027	0.027	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.017	0.013	8.489	-1.555	-1.555	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.025	0.010	9.006	0.338	0.338	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.023	0.004	10.614	0.657	0.657	0.000	0.000	0.000	0.000
123	A	125	PRO	0	-0.039	0.000	14.299	0.103	0.103	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.003	0.003	17.724	-0.056	-0.056	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.003	0.012	19.108	0.390	0.390	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.047	-0.013	22.255	0.278	0.278	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.022	0.018	24.131	0.494	0.494	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.027	0.019	25.949	-0.088	-0.088	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.018	-0.018	26.546	0.434	0.434	0.000	0.000	0.000	0.000
130	A	132	PHE	0	-0.068	-0.018	24.875	0.315	0.315	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.025	0.010	28.903	0.260	0.260	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.007	0.006	28.346	0.275	0.275	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.747	-0.841	29.504	-9.984	-9.984	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.003	-0.001	26.724	-0.224	-0.224	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.014	0.006	26.509	-0.459	-0.459	0.000	0.000	0.000	0.000
136	A	138	HIS	0	0.003	0.002	28.193	-0.185	-0.185	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.019	-0.010	24.248	-0.362	-0.362	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.021	-0.008	21.980	-0.463	-0.463	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.879	0.943	24.025	9.662	9.662	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.010	0.011	25.061	-0.094	-0.094	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.048	0.003	19.404	-0.476	-0.476	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.028	0.016	21.601	-0.408	-0.408	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.702	-0.764	22.917	-11.144	-11.144	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.058	-0.008	22.765	0.481	0.481	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.011	0.011	16.710	-0.055	-0.055	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.891	0.965	18.741	12.847	12.847	0.000	0.000	0.000	0.000
147	A	149	THR	0	0.012	0.036	13.245	0.141	0.141	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.019	0.022	10.815	2.074	2.074	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.011	-0.002	11.862	-1.653	-1.653	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.005	0.005	10.164	0.095	0.095	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.023	-0.001	13.117	-0.515	-0.515	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.006	0.005	14.424	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.028	0.028	16.456	0.543	0.543	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.012	0.008	19.897	-0.077	-0.077	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.719	-0.786	21.064	-10.851	-10.851	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.873	0.909	24.738	12.113	12.113	0.000	0.000	0.000	0.000
157	A	159	ASN	0	0.011	0.006	25.632	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.003	0.012	25.194	0.176	0.176	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.013	-0.007	20.221	0.153	0.153	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.728	-0.819	24.642	-11.754	-11.754	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.922	0.974	27.501	9.842	9.842	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.021	-0.012	23.628	0.169	0.169	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.002	0.006	23.637	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	166	SER	0	-0.010	-0.002	26.296	0.163	0.163	0.000	0.000	0.000	0.000
165	A	167	SER	0	0.021	0.012	29.259	0.383	0.383	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.041	-0.004	24.897	0.065	0.065	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.044	0.000	26.443	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	170	GLU	-2	-1.661	-1.743	29.661	-18.794	-18.794	0.000	0.000	0.000	0.000
169	A	301	HOH	0	-0.015	-0.011	16.391	-0.314	-0.314	0.000	0.000	0.000	0.000
170	A	302	HOH	0	-0.017	-0.033	15.696	-0.356	-0.356	0.000	0.000	0.000	0.000
171	A	304	HOH	0	-0.060	-0.049	17.442	0.314	0.314	0.000	0.000	0.000	0.000
172	A	305	HOH	0	0.008	-0.014	18.448	0.151	0.151	0.000	0.000	0.000	0.000
173	A	306	HOH	0	-0.057	-0.043	8.138	-0.542	-0.542	0.000	0.000	0.000	0.000
174	A	307	HOH	0	-0.021	-0.023	27.828	0.081	0.081	0.000	0.000	0.000	0.000
175	A	308	HOH	0	0.031	0.020	38.213	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	309	HOH	0	-0.059	-0.045	31.008	-0.123	-0.123	0.000	0.000	0.000	0.000
177	A	310	HOH	0	-0.013	-0.015	21.783	-0.269	-0.269	0.000	0.000	0.000	0.000
178	A	311	HOH	0	-0.029	-0.024	25.708	0.153	0.153	0.000	0.000	0.000	0.000
179	A	312	HOH	0	-0.046	-0.044	27.675	-0.147	-0.147	0.000	0.000	0.000	0.000
180	A	313	HOH	0	-0.048	-0.037	24.246	-0.099	-0.099	0.000	0.000	0.000	0.000
181	A	314	HOH	0	-0.018	-0.023	17.009	-0.094	-0.094	0.000	0.000	0.000	0.000
182	A	315	HOH	0	-0.016	-0.011	24.910	0.177	0.177	0.000	0.000	0.000	0.000
183	A	316	HOH	0	-0.017	-0.026	27.019	-0.107	-0.107	0.000	0.000	0.000	0.000
184	A	317	HOH	0	-0.018	-0.022	34.251	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	318	HOH	0	-0.046	-0.036	23.306	-0.223	-0.223	0.000	0.000	0.000	0.000
186	A	319	HOH	0	0.005	0.003	29.700	0.139	0.139	0.000	0.000	0.000	0.000
187	A	320	HOH	0	-0.025	-0.021	36.661	-0.074	-0.074	0.000	0.000	0.000	0.000
188	A	321	HOH	0	-0.013	-0.023	29.755	0.119	0.119	0.000	0.000	0.000	0.000
189	A	322	HOH	0	-0.036	-0.030	32.134	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	323	HOH	0	0.028	0.026	35.830	-0.103	-0.103	0.000	0.000	0.000	0.000
191	A	324	HOH	0	0.008	-0.003	29.572	-0.132	-0.132	0.000	0.000	0.000	0.000
192	A	325	HOH	0	-0.021	-0.016	33.977	0.023	0.023	0.000	0.000	0.000	0.000
193	A	326	HOH	0	0.004	-0.005	34.904	-0.123	-0.123	0.000	0.000	0.000	0.000
194	A	327	HOH	0	0.007	-0.010	35.537	-0.114	-0.114	0.000	0.000	0.000	0.000
195	A	328	HOH	0	0.011	-0.009	13.615	0.300	0.300	0.000	0.000	0.000	0.000
196	A	329	HOH	0	-0.044	-0.048	37.092	0.041	0.041	0.000	0.000	0.000	0.000
197	A	330	HOH	0	-0.039	-0.038	29.133	0.084	0.084	0.000	0.000	0.000	0.000
198	A	331	HOH	0	-0.007	-0.014	30.452	0.065	0.065	0.000	0.000	0.000	0.000
199	A	332	HOH	0	0.012	0.003	17.619	0.405	0.405	0.000	0.000	0.000	0.000
200	A	333	HOH	0	-0.015	-0.015	18.094	-0.360	-0.360	0.000	0.000	0.000	0.000
201	A	334	HOH	0	0.004	-0.006	8.272	1.205	1.205	0.000	0.000	0.000	0.000
202	A	335	HOH	0	-0.021	-0.021	10.300	0.529	0.529	0.000	0.000	0.000	0.000
203	A	336	HOH	0	-0.016	-0.027	28.833	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	337	HOH	0	-0.011	-0.020	11.779	0.507	0.507	0.000	0.000	0.000	0.000
205	A	338	HOH	0	-0.009	-0.014	22.858	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	339	HOH	0	0.009	0.004	23.756	0.114	0.114	0.000	0.000	0.000	0.000
207	A	340	HOH	0	-0.006	-0.006	21.018	0.104	0.104	0.000	0.000	0.000	0.000
208	A	341	HOH	0	-0.031	-0.025	33.349	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	342	HOH	0	-0.002	-0.020	32.204	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	343	HOH	0	-0.036	-0.029	24.304	0.025	0.025	0.000	0.000	0.000	0.000
211	A	344	HOH	0	-0.018	-0.019	22.609	0.277	0.277	0.000	0.000	0.000	0.000
212	A	345	HOH	0	-0.030	-0.028	27.505	0.147	0.147	0.000	0.000	0.000	0.000
213	A	346	HOH	0	0.014	0.001	29.156	-0.171	-0.171	0.000	0.000	0.000	0.000
214	A	347	HOH	0	0.034	0.026	36.764	0.024	0.024	0.000	0.000	0.000	0.000
215	A	348	HOH	0	-0.011	-0.006	26.031	-0.210	-0.210	0.000	0.000	0.000	0.000
216	A	349	HOH	0	0.037	0.027	11.777	0.048	0.048	0.000	0.000	0.000	0.000
217	A	350	HOH	0	-0.006	-0.008	29.026	-0.134	-0.134	0.000	0.000	0.000	0.000
218	A	351	HOH	0	-0.006	-0.008	21.581	0.202	0.202	0.000	0.000	0.000	0.000
219	A	352	HOH	0	-0.001	-0.006	35.484	0.037	0.037	0.000	0.000	0.000	0.000
220	A	353	HOH	0	-0.010	-0.005	11.444	-0.134	-0.134	0.000	0.000	0.000	0.000
221	A	354	HOH	0	-0.019	-0.012	31.245	-0.078	-0.078	0.000	0.000	0.000	0.000
222	A	355	HOH	0	-0.011	-0.008	17.454	0.104	0.104	0.000	0.000	0.000	0.000
223	A	356	HOH	0	-0.020	-0.020	24.205	0.031	0.031	0.000	0.000	0.000	0.000
224	A	357	HOH	0	-0.045	-0.025	23.197	0.036	0.036	0.000	0.000	0.000	0.000
225	A	358	HOH	0	-0.001	-0.009	25.473	0.053	0.053	0.000	0.000	0.000	0.000
226	A	359	HOH	0	-0.008	0.000	14.849	-0.181	-0.181	0.000	0.000	0.000	0.000
227	A	360	HOH	0	-0.006	-0.001	16.880	-0.242	-0.242	0.000	0.000	0.000	0.000
228	A	361	HOH	0	-0.037	-0.036	27.970	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	362	HOH	0	0.011	0.005	22.194	-0.276	-0.276	0.000	0.000	0.000	0.000
230	A	363	HOH	0	-0.067	-0.047	28.062	0.084	0.084	0.000	0.000	0.000	0.000
231	A	364	HOH	0	0.017	0.015	22.697	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	365	HOH	0	0.005	-0.004	30.386	0.033	0.033	0.000	0.000	0.000	0.000
233	A	366	HOH	0	-0.041	-0.029	14.974	0.439	0.439	0.000	0.000	0.000	0.000
234	A	367	HOH	0	-0.022	-0.022	15.448	-0.255	-0.255	0.000	0.000	0.000	0.000
235	A	368	HOH	0	-0.023	-0.039	9.840	0.473	0.473	0.000	0.000	0.000	0.000
236	A	369	HOH	0	-0.009	-0.009	30.350	-0.048	-0.048	0.000	0.000	0.000	0.000
237	A	370	HOH	0	-0.008	-0.031	15.344	0.207	0.207	0.000	0.000	0.000	0.000
238	A	371	HOH	0	-0.022	-0.013	32.185	0.026	0.026	0.000	0.000	0.000	0.000
239	A	372	HOH	0	-0.006	-0.012	30.211	0.105	0.105	0.000	0.000	0.000	0.000
240	A	373	HOH	0	-0.018	-0.017	21.440	0.135	0.135	0.000	0.000	0.000	0.000
241	A	374	HOH	0	-0.013	-0.009	8.868	0.987	0.987	0.000	0.000	0.000	0.000
242	A	375	HOH	0	-0.024	-0.028	29.758	0.157	0.157	0.000	0.000	0.000	0.000
243	A	376	HOH	0	-0.034	-0.036	17.892	0.125	0.125	0.000	0.000	0.000	0.000
244	A	377	HOH	0	0.025	0.017	37.323	0.039	0.039	0.000	0.000	0.000	0.000
245	A	378	HOH	0	-0.031	-0.021	18.258	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	379	HOH	0	-0.003	-0.013	7.479	1.354	1.354	0.000	0.000	0.000	0.000
247	A	380	HOH	0	-0.036	-0.030	25.584	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	381	HOH	0	-0.019	-0.018	26.627	0.084	0.084	0.000	0.000	0.000	0.000
249	A	382	HOH	0	0.016	0.008	10.839	-0.381	-0.381	0.000	0.000	0.000	0.000
250	A	383	HOH	0	-0.010	0.001	20.675	0.150	0.150	0.000	0.000	0.000	0.000
251	A	384	HOH	0	0.000	-0.008	36.339	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	385	HOH	0	0.000	-0.009	18.908	0.019	0.019	0.000	0.000	0.000	0.000
253	A	386	HOH	0	0.005	-0.006	23.109	-0.077	-0.077	0.000	0.000	0.000	0.000
254	A	387	HOH	0	-0.036	-0.032	19.159	0.179	0.179	0.000	0.000	0.000	0.000
255	A	388	HOH	0	0.028	-0.004	27.888	0.169	0.169	0.000	0.000	0.000	0.000
256	A	389	HOH	0	-0.030	-0.020	21.823	0.185	0.185	0.000	0.000	0.000	0.000
257	A	390	HOH	0	-0.043	-0.027	31.044	0.083	0.083	0.000	0.000	0.000	0.000
258	A	391	HOH	0	-0.029	-0.026	18.113	0.433	0.433	0.000	0.000	0.000	0.000
259	A	392	HOH	0	-0.021	-0.007	29.096	0.153	0.153	0.000	0.000	0.000	0.000
260	A	393	HOH	0	0.021	0.013	18.594	-0.345	-0.345	0.000	0.000	0.000	0.000
261	A	394	HOH	0	-0.003	-0.008	38.648	0.066	0.066	0.000	0.000	0.000	0.000
262	A	395	HOH	0	-0.015	-0.015	14.811	-0.436	-0.436	0.000	0.000	0.000	0.000
263	A	396	HOH	0	-0.020	-0.017	28.383	-0.136	-0.136	0.000	0.000	0.000	0.000
264	A	397	HOH	0	-0.044	-0.043	5.045	1.197	1.197	0.000	0.000	0.000	0.000
265	A	398	HOH	0	-0.023	-0.020	31.439	0.078	0.078	0.000	0.000	0.000	0.000
266	A	399	HOH	0	-0.026	-0.016	30.817	0.097	0.097	0.000	0.000	0.000	0.000
267	A	400	HOH	0	0.006	-0.004	30.490	0.092	0.092	0.000	0.000	0.000	0.000
268	A	401	HOH	0	-0.031	-0.021	30.366	0.125	0.125	0.000	0.000	0.000	0.000
269	A	402	HOH	0	0.011	0.002	23.575	0.015	0.015	0.000	0.000	0.000	0.000
270	A	403	HOH	0	-0.051	-0.049	32.501	0.064	0.064	0.000	0.000	0.000	0.000
271	A	404	HOH	0	-0.037	-0.024	3.666	-2.980	-2.857	0.001	-0.041	-0.082	0.000
272	A	405	HOH	0	0.005	-0.005	26.322	0.212	0.212	0.000	0.000	0.000	0.000
273	A	406	HOH	0	-0.008	-0.007	3.705	5.410	5.743	0.001	-0.167	-0.166	0.000
274	A	407	HOH	0	-0.027	-0.022	25.567	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	408	HOH	0	-0.001	-0.007	28.048	0.088	0.088	0.000	0.000	0.000	0.000
276	A	409	HOH	0	-0.008	-0.008	22.314	0.038	0.038	0.000	0.000	0.000	0.000
277	A	410	HOH	0	-0.020	-0.019	28.010	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	411	HOH	0	-0.026	-0.015	2.698	2.673	2.971	0.074	-0.111	-0.261	0.000
279	A	412	HOH	0	-0.001	-0.002	7.894	-0.480	-0.480	0.000	0.000	0.000	0.000
280	A	413	HOH	0	0.042	0.033	20.902	-0.251	-0.251	0.000	0.000	0.000	0.000
281	A	414	HOH	0	-0.011	0.002	14.787	-0.466	-0.466	0.000	0.000	0.000	0.000
282	A	415	HOH	0	-0.012	-0.024	5.655	0.264	0.264	0.000	0.000	0.000	0.000
283	A	416	HOH	0	-0.010	-0.011	31.946	0.019	0.019	0.000	0.000	0.000	0.000
284	A	417	HOH	0	-0.044	-0.050	26.257	-0.187	-0.187	0.000	0.000	0.000	0.000
285	A	418	HOH	0	-0.028	-0.019	17.765	0.423	0.423	0.000	0.000	0.000	0.000
286	A	419	HOH	0	0.012	0.008	13.893	-0.664	-0.664	0.000	0.000	0.000	0.000
287	A	420	HOH	0	-0.055	-0.040	19.607	0.017	0.017	0.000	0.000	0.000	0.000
288	A	421	HOH	0	0.022	0.007	18.794	0.154	0.154	0.000	0.000	0.000	0.000
289	A	422	HOH	0	-0.021	-0.026	23.175	0.104	0.104	0.000	0.000	0.000	0.000
290	A	423	HOH	0	-0.010	-0.010	36.664	0.111	0.111	0.000	0.000	0.000	0.000
291	A	424	HOH	0	0.001	-0.011	6.755	0.782	0.782	0.000	0.000	0.000	0.000
292	A	425	HOH	0	0.036	0.017	29.186	-0.108	-0.108	0.000	0.000	0.000	0.000
293	A	426	HOH	0	0.005	0.020	6.786	-0.448	-0.448	0.000	0.000	0.000	0.000
294	A	427	HOH	0	0.006	-0.006	33.315	0.001	0.001	0.000	0.000	0.000	0.000
295	A	428	HOH	0	0.005	-0.005	23.058	-0.030	-0.030	0.000	0.000	0.000	0.000
296	A	429	HOH	0	-0.016	-0.012	21.618	-0.170	-0.170	0.000	0.000	0.000	0.000
297	A	430	HOH	0	-0.026	-0.019	18.217	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	431	HOH	0	0.040	0.021	16.901	-0.311	-0.311	0.000	0.000	0.000	0.000
299	A	432	HOH	0	-0.020	-0.015	37.966	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	433	HOH	0	-0.021	-0.022	39.438	-0.074	-0.074	0.000	0.000	0.000	0.000
301	A	434	HOH	0	-0.009	-0.021	19.625	0.206	0.206	0.000	0.000	0.000	0.000
302	A	435	HOH	0	-0.015	-0.018	12.112	0.067	0.067	0.000	0.000	0.000	0.000
303	A	436	HOH	0	-0.003	-0.008	31.919	-0.092	-0.092	0.000	0.000	0.000	0.000
304	A	437	HOH	0	0.003	-0.003	34.568	-0.126	-0.126	0.000	0.000	0.000	0.000
305	A	438	HOH	0	-0.046	-0.040	8.996	-0.045	-0.045	0.000	0.000	0.000	0.000
306	A	439	HOH	0	-0.008	-0.012	29.318	0.034	0.034	0.000	0.000	0.000	0.000
307	A	440	HOH	0	0.023	0.009	31.421	-0.140	-0.140	0.000	0.000	0.000	0.000
308	A	441	HOH	0	-0.010	-0.018	22.849	0.256	0.256	0.000	0.000	0.000	0.000
309	A	442	HOH	0	0.008	-0.001	23.142	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	443	HOH	0	-0.026	-0.014	9.011	-0.176	-0.176	0.000	0.000	0.000	0.000
311	A	444	HOH	0	0.008	0.007	28.170	-0.029	-0.029	0.000	0.000	0.000	0.000
312	A	445	HOH	0	-0.030	-0.021	30.803	0.017	0.017	0.000	0.000	0.000	0.000
313	A	446	HOH	0	-0.059	-0.038	26.368	0.070	0.070	0.000	0.000	0.000	0.000
314	A	447	HOH	0	-0.002	-0.009	25.054	0.235	0.235	0.000	0.000	0.000	0.000
315	A	448	HOH	0	-0.011	-0.010	26.247	0.141	0.141	0.000	0.000	0.000	0.000
316	A	449	HOH	0	0.007	-0.001	26.392	-0.183	-0.183	0.000	0.000	0.000	0.000
317	A	450	HOH	0	0.020	0.006	22.345	-0.127	-0.127	0.000	0.000	0.000	0.000
318	A	451	HOH	0	-0.008	-0.009	12.361	0.641	0.641	0.000	0.000	0.000	0.000
319	A	452	HOH	0	-0.036	-0.034	32.195	0.020	0.020	0.000	0.000	0.000	0.000
320	A	453	HOH	0	-0.008	-0.011	14.174	-0.088	-0.088	0.000	0.000	0.000	0.000
321	A	454	HOH	0	-0.010	-0.010	9.367	0.139	0.139	0.000	0.000	0.000	0.000
322	A	455	HOH	0	-0.025	-0.020	29.468	0.131	0.131	0.000	0.000	0.000	0.000
323	A	456	HOH	0	0.001	-0.011	16.107	0.225	0.225	0.000	0.000	0.000	0.000
324	A	457	HOH	0	-0.024	-0.012	28.667	0.178	0.178	0.000	0.000	0.000	0.000
325	A	458	HOH	0	-0.005	-0.003	26.404	-0.124	-0.124	0.000	0.000	0.000	0.000
326	A	459	HOH	0	-0.026	-0.014	11.084	0.421	0.421	0.000	0.000	0.000	0.000
327	A	460	HOH	0	0.001	-0.009	16.986	-0.277	-0.277	0.000	0.000	0.000	0.000
328	A	461	HOH	0	0.017	0.004	29.686	0.006	0.006	0.000	0.000	0.000	0.000
329	A	463	HOH	0	0.008	-0.001	19.968	-0.023	-0.023	0.000	0.000	0.000	0.000
330	A	464	HOH	0	0.005	0.003	28.180	0.099	0.099	0.000	0.000	0.000	0.000
331	A	465	HOH	0	-0.060	-0.051	21.873	-0.144	-0.144	0.000	0.000	0.000	0.000
332	A	466	HOH	0	0.007	0.003	27.772	-0.200	-0.200	0.000	0.000	0.000	0.000
333	A	467	HOH	0	0.000	-0.018	19.300	-0.168	-0.168	0.000	0.000	0.000	0.000
334	A	468	HOH	0	-0.019	-0.021	12.071	0.399	0.399	0.000	0.000	0.000	0.000
335	A	469	HOH	0	-0.017	-0.021	35.657	-0.108	-0.108	0.000	0.000	0.000	0.000
336	A	470	HOH	0	0.039	0.023	23.822	-0.027	-0.027	0.000	0.000	0.000	0.000
337	A	471	HOH	0	0.011	0.004	23.374	0.221	0.221	0.000	0.000	0.000	0.000
338	A	472	HOH	0	0.034	0.022	2.928	-4.764	-3.953	0.208	-0.500	-0.518	-0.006
339	A	473	HOH	0	-0.020	-0.028	28.000	-0.147	-0.147	0.000	0.000	0.000	0.000
340	A	474	HOH	0	0.005	0.002	28.835	-0.178	-0.178	0.000	0.000	0.000	0.000
341	A	475	HOH	0	0.037	0.023	6.005	0.286	0.286	0.000	0.000	0.000	0.000
342	A	476	HOH	0	-0.011	-0.012	25.143	-0.152	-0.152	0.000	0.000	0.000	0.000
343	A	478	HOH	0	-0.012	-0.012	23.193	0.188	0.188	0.000	0.000	0.000	0.000
344	A	479	HOH	0	0.013	0.003	28.144	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	481	HOH	0	-0.027	-0.035	28.572	-0.102	-0.102	0.000	0.000	0.000	0.000
346	A	482	HOH	0	-0.005	-0.003	21.664	0.303	0.303	0.000	0.000	0.000	0.000
347	A	484	HOH	0	0.007	0.004	35.607	0.070	0.070	0.000	0.000	0.000	0.000
348	A	485	HOH	0	-0.008	-0.011	23.502	0.069	0.069	0.000	0.000	0.000	0.000
349	A	486	HOH	0	-0.003	-0.014	32.399	-0.109	-0.109	0.000	0.000	0.000	0.000
350	A	487	HOH	0	0.009	0.005	25.076	0.005	0.005	0.000	0.000	0.000	0.000
351	A	488	HOH	0	-0.013	-0.014	23.232	0.072	0.072	0.000	0.000	0.000	0.000
352	A	489	HOH	0	-0.006	-0.004	8.201	-1.961	-1.961	0.000	0.000	0.000	0.000
353	A	490	HOH	0	-0.005	-0.011	20.012	0.159	0.159	0.000	0.000	0.000	0.000
354	A	491	HOH	0	0.002	-0.008	25.236	0.090	0.090	0.000	0.000	0.000	0.000
355	A	492	HOH	0	-0.011	-0.008	9.684	-0.300	-0.300	0.000	0.000	0.000	0.000
356	A	493	HOH	0	-0.051	-0.040	22.827	0.003	0.003	0.000	0.000	0.000	0.000
357	A	494	HOH	0	-0.007	-0.012	26.342	-0.127	-0.127	0.000	0.000	0.000	0.000
358	A	495	HOH	0	-0.025	-0.018	23.796	0.205	0.205	0.000	0.000	0.000	0.000
359	A	496	HOH	0	-0.077	-0.056	32.993	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	497	HOH	0	-0.009	0.003	17.514	0.308	0.308	0.000	0.000	0.000	0.000
361	A	498	HOH	0	0.011	0.004	39.196	0.054	0.054	0.000	0.000	0.000	0.000
362	A	499	HOH	0	-0.023	-0.030	8.152	0.246	0.246	0.000	0.000	0.000	0.000
363	A	500	HOH	0	0.008	0.003	22.104	-0.220	-0.220	0.000	0.000	0.000	0.000
364	A	501	HOH	0	-0.006	-0.017	22.849	-0.177	-0.177	0.000	0.000	0.000	0.000
365	A	502	HOH	0	-0.021	-0.016	33.064	0.064	0.064	0.000	0.000	0.000	0.000
366	A	503	HOH	0	-0.054	-0.049	31.159	0.038	0.038	0.000	0.000	0.000	0.000
367	A	504	HOH	0	-0.012	-0.021	28.106	-0.030	-0.030	0.000	0.000	0.000	0.000
368	A	505	HOH	0	-0.009	-0.010	32.497	0.101	0.101	0.000	0.000	0.000	0.000
369	A	506	HOH	0	0.022	0.021	11.524	0.236	0.236	0.000	0.000	0.000	0.000
370	A	507	HOH	0	-0.012	-0.008	32.641	-0.080	-0.080	0.000	0.000	0.000	0.000
371	A	508	HOH	0	0.002	0.001	31.700	-0.121	-0.121	0.000	0.000	0.000	0.000
372	A	509	HOH	0	-0.013	-0.017	30.444	0.046	0.046	0.000	0.000	0.000	0.000
373	A	510	HOH	0	0.004	0.005	37.057	-0.073	-0.073	0.000	0.000	0.000	0.000
374	A	511	HOH	0	-0.021	-0.016	29.790	-0.055	-0.055	0.000	0.000	0.000	0.000
375	A	513	HOH	0	-0.025	-0.024	31.662	0.007	0.007	0.000	0.000	0.000	0.000
376	A	514	HOH	0	-0.046	-0.032	21.165	0.132	0.132	0.000	0.000	0.000	0.000
377	A	515	HOH	0	-0.032	-0.022	11.513	-0.072	-0.072	0.000	0.000	0.000	0.000
378	A	516	HOH	0	-0.020	-0.009	26.193	-0.060	-0.060	0.000	0.000	0.000	0.000
379	A	517	HOH	0	-0.031	-0.031	5.902	1.631	1.631	0.000	0.000	0.000	0.000
380	A	518	HOH	0	-0.043	-0.030	23.989	-0.085	-0.085	0.000	0.000	0.000	0.000
381	A	519	HOH	0	-0.019	-0.007	34.010	-0.045	-0.045	0.000	0.000	0.000	0.000
382	A	520	HOH	0	0.038	0.024	28.863	-0.015	-0.015	0.000	0.000	0.000	0.000
383	A	521	HOH	0	0.037	0.023	23.065	-0.221	-0.221	0.000	0.000	0.000	0.000
384	A	522	HOH	0	0.003	-0.004	27.610	0.078	0.078	0.000	0.000	0.000	0.000
385	A	523	HOH	0	-0.040	-0.041	26.997	-0.014	-0.014	0.000	0.000	0.000	0.000
386	A	524	HOH	0	0.011	0.003	29.539	-0.125	-0.125	0.000	0.000	0.000	0.000
387	A	525	HOH	0	-0.015	-0.012	28.061	0.087	0.087	0.000	0.000	0.000	0.000
388	A	526	HOH	0	-0.001	-0.003	33.577	-0.041	-0.041	0.000	0.000	0.000	0.000
389	A	527	HOH	0	0.029	0.012	32.404	-0.068	-0.068	0.000	0.000	0.000	0.000
390	A	528	HOH	0	-0.024	-0.025	26.079	0.034	0.034	0.000	0.000	0.000	0.000
391	A	529	HOH	0	-0.019	-0.024	4.674	1.547	1.558	-0.001	-0.001	-0.010	0.000
392	A	530	HOH	0	-0.001	-0.003	21.798	-0.145	-0.145	0.000	0.000	0.000	0.000
393	A	531	HOH	0	0.015	0.004	25.342	-0.211	-0.211	0.000	0.000	0.000	0.000
394	A	532	HOH	0	-0.003	-0.017	30.785	0.019	0.019	0.000	0.000	0.000	0.000
395	A	533	HOH	0	-0.027	-0.024	12.773	-0.295	-0.295	0.000	0.000	0.000	0.000
396	A	534	HOH	0	-0.027	-0.015	18.919	0.187	0.187	0.000	0.000	0.000	0.000
397	A	535	HOH	0	-0.023	-0.015	33.272	0.142	0.142	0.000	0.000	0.000	0.000
398	A	536	HOH	0	0.012	0.009	4.888	-1.324	-1.324	0.000	0.000	0.000	0.000
399	A	537	HOH	0	0.001	-0.001	20.302	0.370	0.370	0.000	0.000	0.000	0.000
400	A	538	HOH	0	-0.025	-0.021	13.418	-0.173	-0.173	0.000	0.000	0.000	0.000
401	A	539	HOH	0	0.008	0.005	29.774	0.121	0.121	0.000	0.000	0.000	0.000
402	A	540	HOH	0	0.034	0.021	31.425	0.043	0.043	0.000	0.000	0.000	0.000
403	A	541	HOH	0	-0.023	-0.028	19.877	0.282	0.282	0.000	0.000	0.000	0.000
404	A	542	HOH	0	0.001	-0.001	26.111	-0.021	-0.021	0.000	0.000	0.000	0.000
405	A	543	HOH	0	-0.023	-0.013	13.703	-0.372	-0.372	0.000	0.000	0.000	0.000
406	A	544	HOH	0	0.011	0.000	18.027	-0.420	-0.420	0.000	0.000	0.000	0.000
407	A	545	HOH	0	-0.009	-0.008	14.588	-0.504	-0.504	0.000	0.000	0.000	0.000
408	A	546	HOH	0	-0.037	-0.030	18.518	0.181	0.181	0.000	0.000	0.000	0.000
409	A	547	HOH	0	-0.009	-0.009	39.321	-0.082	-0.082	0.000	0.000	0.000	0.000
410	A	549	HOH	0	-0.010	-0.013	22.943	0.134	0.134	0.000	0.000	0.000	0.000
411	A	550	HOH	0	-0.008	-0.016	7.467	-0.622	-0.622	0.000	0.000	0.000	0.000
412	A	551	HOH	0	-0.024	-0.024	17.391	-0.309	-0.309	0.000	0.000	0.000	0.000
413	A	552	HOH	0	-0.019	-0.013	17.503	0.010	0.010	0.000	0.000	0.000	0.000
414	A	553	HOH	0	0.003	-0.002	25.098	0.155	0.155	0.000	0.000	0.000	0.000
415	A	554	HOH	0	0.033	0.022	5.921	2.031	2.031	0.000	0.000	0.000	0.000
416	A	555	HOH	0	-0.039	-0.040	32.515	0.033	0.033	0.000	0.000	0.000	0.000
417	A	556	HOH	0	-0.047	-0.039	34.209	-0.056	-0.056	0.000	0.000	0.000	0.000
418	A	557	HOH	0	0.027	0.009	20.415	-0.317	-0.317	0.000	0.000	0.000	0.000
419	A	558	HOH	0	-0.034	-0.029	13.182	-0.525	-0.525	0.000	0.000	0.000	0.000
420	A	559	HOH	0	-0.005	-0.006	24.742	0.133	0.133	0.000	0.000	0.000	0.000
421	A	560	HOH	0	-0.011	-0.011	31.387	0.055	0.055	0.000	0.000	0.000	0.000
422	A	561	HOH	0	-0.004	0.002	33.165	-0.090	-0.090	0.000	0.000	0.000	0.000
423	A	562	HOH	0	-0.042	-0.021	25.771	0.174	0.174	0.000	0.000	0.000	0.000
424	A	563	HOH	0	0.031	0.026	30.589	0.031	0.031	0.000	0.000	0.000	0.000
425	A	564	HOH	0	0.019	0.006	24.132	-0.175	-0.175	0.000	0.000	0.000	0.000
426	A	565	HOH	0	0.003	-0.003	21.213	-0.158	-0.158	0.000	0.000	0.000	0.000
427	A	566	HOH	0	-0.006	-0.004	25.734	0.169	0.169	0.000	0.000	0.000	0.000
428	A	567	HOH	0	0.027	0.000	28.980	-0.071	-0.071	0.000	0.000	0.000	0.000
429	A	568	HOH	0	0.024	0.015	20.369	-0.042	-0.042	0.000	0.000	0.000	0.000
430	A	569	HOH	0	0.010	0.004	29.579	0.029	0.029	0.000	0.000	0.000	0.000
431	A	570	HOH	0	0.036	0.030	26.680	-0.169	-0.169	0.000	0.000	0.000	0.000
432	A	571	HOH	0	0.007	-0.005	31.857	-0.036	-0.036	0.000	0.000	0.000	0.000
433	A	572	HOH	0	-0.012	-0.011	38.913	0.056	0.056	0.000	0.000	0.000	0.000
434	A	573	HOH	0	-0.013	-0.014	32.340	0.031	0.031	0.000	0.000	0.000	0.000
435	A	574	HOH	0	-0.012	-0.008	31.332	0.151	0.151	0.000	0.000	0.000	0.000
436	A	575	HOH	0	-0.004	-0.005	29.620	-0.129	-0.129	0.000	0.000	0.000	0.000
437	A	576	HOH	0	-0.004	-0.007	23.507	-0.155	-0.155	0.000	0.000	0.000	0.000
438	A	577	HOH	0	-0.024	-0.018	32.851	0.120	0.120	0.000	0.000	0.000	0.000
439	A	578	HOH	0	-0.003	-0.009	26.877	-0.151	-0.151	0.000	0.000	0.000	0.000
440	A	579	HOH	0	-0.009	-0.007	32.093	0.005	0.005	0.000	0.000	0.000	0.000
441	A	580	HOH	0	-0.031	-0.026	12.102	-0.207	-0.207	0.000	0.000	0.000	0.000
442	A	581	HOH	0	-0.054	-0.041	40.315	0.052	0.052	0.000	0.000	0.000	0.000
443	A	582	HOH	0	0.007	-0.004	32.436	0.035	0.035	0.000	0.000	0.000	0.000
444	A	583	HOH	0	-0.013	-0.015	19.692	-0.018	-0.018	0.000	0.000	0.000	0.000
445	A	584	HOH	0	-0.003	-0.003	30.806	0.123	0.123	0.000	0.000	0.000	0.000
446	A	585	HOH	0	-0.011	-0.004	27.938	0.069	0.069	0.000	0.000	0.000	0.000
447	A	586	HOH	0	-0.002	0.007	24.553	-0.243	-0.243	0.000	0.000	0.000	0.000
448	A	587	HOH	0	0.020	0.009	27.222	-0.240	-0.240	0.000	0.000	0.000	0.000
449	A	588	HOH	0	-0.042	-0.036	21.210	-0.113	-0.113	0.000	0.000	0.000	0.000
450	A	589	HOH	0	-0.035	-0.028	32.444	-0.061	-0.061	0.000	0.000	0.000	0.000
451	A	590	HOH	0	0.013	0.010	18.175	-0.440	-0.440	0.000	0.000	0.000	0.000
452	A	591	HOH	0	0.021	0.019	28.074	-0.157	-0.157	0.000	0.000	0.000	0.000
453	A	592	HOH	0	0.019	0.012	32.312	-0.097	-0.097	0.000	0.000	0.000	0.000
454	A	593	HOH	0	-0.001	0.009	22.215	0.035	0.035	0.000	0.000	0.000	0.000
455	A	594	HOH	0	-0.001	-0.011	26.964	-0.038	-0.038	0.000	0.000	0.000	0.000
456	A	595	HOH	0	0.012	0.005	25.270	0.171	0.171	0.000	0.000	0.000	0.000
457	A	596	HOH	0	-0.024	-0.018	33.693	0.039	0.039	0.000	0.000	0.000	0.000
458	A	597	HOH	0	-0.018	-0.015	26.538	-0.132	-0.132	0.000	0.000	0.000	0.000
459	A	598	HOH	0	-0.035	-0.021	21.100	0.161	0.161	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL )