FMO DATABASE

FMODB ID: K3GZ3

Calculation Name: 7CB7-A-Xray344

Preferred Name:

Target Type:

Ligand Name: (1r,2s)-2-({n-[(benzyloxy)carbonyl]-l-leucyl}amino)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ligand 3-letter code: B1S

PDB ID: 7CB7

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-11-30

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	589
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-5651900.382954
FMO2-HF: Nuclear repulsion	5507583.519114
FMO2-HF: Total energy	-144316.86384
FMO2-MP2: Total energy	-144718.56479

3D Structure

Snapshot

Ligand structure

K36

Ligand Interaction

Ligand binding energy (frag 308 : frag 1-307)

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.
-109.712196	-86.521177	79.462090	-34.331673	-68.321437	0.057707

Interactive mode: IFIE and PIEDA for fragment #308(A:402:K36)

Summations of interaction energy for fragment #308(A:402:K36)

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.
-150.451	-125.434	114.786	-53.818	-85.98	-0.126

Interaction energy analysis for fragmet #308(A:402:K36)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.135 / q_NPA : -0.128

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].
32	A	27	LEU	0	-0.074	-0.027	3.476	-1.202	-0.699	0.002	-0.095	-0.410	0.000
33	A	28	ASN	0	-0.028	-0.018	5.225	-0.747	-0.656	-0.001	-0.003	-0.086	0.000
46	A	41	HIS	0	-0.021	-0.017	2.060	-4.671	-0.624	4.238	-3.097	-5.188	-0.001
47	A	42	VAL	0	0.045	0.020	4.511	-0.030	0.147	-0.001	-0.015	-0.161	0.000
49	A	44	CYS	0	-0.085	-0.018	3.987	0.060	0.217	0.001	-0.021	-0.137	0.000
54	A	49	MET	0	-0.032	-0.008	2.178	-1.911	-1.325	3.493	-0.711	-3.369	0.000
55	A	50	LEU	0	0.026	0.028	3.510	-1.136	-0.643	0.023	-0.124	-0.392	-0.001
57	A	52	PRO	0	0.000	0.036	3.932	0.152	0.291	0.000	-0.016	-0.123	0.000
59	A	54	TYR	0	0.028	-0.042	3.269	-0.596	0.010	0.043	-0.181	-0.469	0.000
145	A	140	PHE	0	-0.025	0.000	2.644	-3.526	-2.299	1.735	-0.880	-2.082	0.010
146	A	141	LEU	0	0.083	0.060	2.608	-5.776	-3.403	1.559	-1.223	-2.709	-0.006
147	A	142	ASN	0	0.099	0.046	2.259	-4.105	2.334	2.540	-2.946	-6.032	-0.019
148	A	143	GLY	0	0.029	0.035	2.462	-0.068	0.447	0.670	0.026	-1.211	0.003
149	A	144	SER	0	0.016	0.012	2.402	-0.474	1.570	0.916	-0.873	-2.088	-0.001
151	A	146	GLY	0	0.042	-0.005	3.518	-3.054	-1.315	-0.018	-0.537	-1.183	0.001
168	A	163	HIS	0	-0.004	-0.008	1.668	-15.504	-24.460	19.372	-5.819	-4.597	0.042
169	A	164	HIS	0	-0.003	-0.004	3.231	-2.692	-1.565	0.021	-0.370	-0.778	-0.001
170	A	165	MET	0	-0.019	-0.012	1.948	-18.832	-14.454	12.427	-6.321	-10.484	-0.017
171	A	166	GLU	-1	-0.697	-0.795	1.940	-16.971	-15.329	13.546	-4.361	-10.828	-0.022
172	A	167	LEU	0	0.005	0.015	2.465	-8.482	-6.306	1.382	-1.208	-2.350	-0.017
173	A	168	PRO	0	-0.011	0.002	4.908	-1.030	-0.846	-0.001	-0.007	-0.176	0.000
177	A	172	HIS	0	-0.057	-0.025	2.587	-1.510	0.104	1.221	-0.812	-2.022	0.009
186	A	181	PHE	0	0.046	0.003	4.455	0.034	0.139	-0.001	-0.006	-0.098	0.000
192	A	187	ASP	-1	-0.690	-0.789	2.308	-2.374	-1.997	1.375	-0.476	-1.276	0.002
193	A	188	ARG	1	0.806	0.882	2.685	0.345	0.792	1.426	0.323	-2.196	-0.008
194	A	189	GLN	0	0.063	0.061	1.771	-13.424	-14.920	13.460	-4.661	-7.302	-0.031
195	A	190	THR	0	-0.015	-0.015	3.412	0.634	0.972	0.036	0.084	-0.458	0.000
197	A	192	GLN	0	0.056	0.039	4.799	0.541	0.660	-0.001	-0.001	-0.117	0.000
325	A	517	HOH	0	0.015	0.012	1.785	-9.910	-13.274	9.379	-3.670	-2.345	-0.035
337	A	529	HOH	0	-0.048	-0.057	1.872	0.246	0.665	3.931	-2.382	-1.968	-0.015
345	A	537	HOH	0	-0.038	-0.028	3.131	-1.471	-0.450	0.051	-0.573	-0.498	-0.005
377	A	569	HOH	0	0.006	-0.001	2.534	-0.998	0.181	1.148	-0.998	-1.329	-0.011
385	A	577	HOH	0	-0.008	0.003	4.298	0.430	0.481	-0.001	-0.008	-0.042	0.000
396	A	588	HOH	0	-0.033	-0.040	1.823	-9.384	-10.971	9.927	-4.399	-3.940	0.006
469	A	661	HOH	0	-0.045	-0.033	4.346	0.319	0.352	-0.001	-0.001	-0.031	0.000
489	A	681	HOH	0	-0.021	-0.022	2.650	-5.532	-2.374	1.000	-1.890	-2.268	-0.012
495	A	687	HOH	0	-0.055	-0.047	2.708	-2.414	-0.839	0.593	-1.023	-1.145	-0.011
506	A	698	HOH	0	-0.003	-0.008	3.207	1.054	1.284	0.003	-0.093	-0.139	0.000
512	A	704	HOH	0	0.030	0.012	1.823	-11.635	-13.604	8.598	-3.676	-2.952	0.020
530	A	722	HOH	0	-0.051	-0.048	2.632	-1.770	-0.690	0.695	-0.774	-1.001	-0.006
1	A	-4	GLY	0	-0.018	-0.015	33.740	-0.008	-0.008	0.000	0.000	0.000	0.000
2	A	-3	SER	0	-0.018	-0.024	28.653	0.006	0.006	0.000	0.000	0.000	0.000
3	A	-2	GLY	0	0.031	0.037	29.094	0.028	0.028	0.000	0.000	0.000	0.000
4	A	-1	GLY	0	0.029	0.024	31.391	-0.014	-0.014	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.062	0.031	31.819	0.019	0.019	0.000	0.000	0.000	0.000
6	A	1	SER	0	-0.043	-0.010	30.736	0.007	0.007	0.000	0.000	0.000	0.000
7	A	2	GLY	0	0.101	0.036	27.154	0.001	0.001	0.000	0.000	0.000	0.000
8	A	3	PHE	0	-0.014	0.027	24.406	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.978	0.990	22.557	-0.457	-0.457	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.822	0.925	15.125	-1.239	-1.239	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.038	-0.003	20.354	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	7	ALA	0	0.011	0.010	17.408	0.024	0.024	0.000	0.000	0.000	0.000
13	A	8	PHE	0	-0.038	-0.029	19.382	-0.108	-0.108	0.000	0.000	0.000	0.000
14	A	9	PRO	0	0.001	-0.011	19.921	0.074	0.074	0.000	0.000	0.000	0.000
15	A	10	SER	0	0.025	-0.012	17.554	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.026	0.028	19.098	0.018	0.018	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.873	0.914	20.978	-0.534	-0.534	0.000	0.000	0.000	0.000
18	A	13	VAL	0	0.058	0.044	15.206	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	14	GLU	-1	-0.827	-0.901	16.387	0.915	0.915	0.000	0.000	0.000	0.000
20	A	15	GLY	0	-0.081	-0.026	17.262	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	16	CYS	0	-0.040	-0.015	16.810	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	17	MET	0	-0.021	0.022	10.718	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	18	VAL	0	-0.014	0.004	12.767	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	19	GLN	0	0.026	0.010	9.499	0.176	0.176	0.000	0.000	0.000	0.000
25	A	20	VAL	0	0.002	-0.006	9.306	-0.095	-0.095	0.000	0.000	0.000	0.000
26	A	21	THR	0	0.003	-0.023	8.764	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	22	CYS	0	-0.079	-0.019	10.160	0.008	0.008	0.000	0.000	0.000	0.000
28	A	23	GLY	0	0.035	0.039	11.130	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	24	THR	0	0.015	0.006	10.950	0.024	0.024	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.038	-0.001	6.046	0.247	0.247	0.000	0.000	0.000	0.000
31	A	26	THR	0	0.012	0.007	6.260	0.000	0.000	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.025	0.005	7.865	-0.200	-0.200	0.000	0.000	0.000	0.000
35	A	30	LEU	0	0.001	0.001	10.889	0.124	0.124	0.000	0.000	0.000	0.000
36	A	31	TRP	0	-0.026	-0.012	13.944	-0.114	-0.114	0.000	0.000	0.000	0.000
37	A	32	LEU	0	0.000	-0.002	17.183	0.038	0.038	0.000	0.000	0.000	0.000
38	A	33	ASP	-1	-0.787	-0.877	20.285	0.245	0.245	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.821	-0.895	22.368	0.164	0.164	0.000	0.000	0.000	0.000
40	A	35	VAL	0	-0.031	-0.020	18.176	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	36	VAL	0	-0.006	-0.001	13.451	0.072	0.072	0.000	0.000	0.000	0.000
42	A	37	TYR	0	-0.004	-0.008	14.146	-0.119	-0.119	0.000	0.000	0.000	0.000
43	A	38	CYS	0	0.018	0.003	8.990	0.216	0.216	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.042	0.020	5.742	-0.068	-0.068	0.000	0.000	0.000	0.000
45	A	40	ARG	1	0.848	0.921	6.177	1.087	1.087	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.015	-0.008	7.584	0.291	0.291	0.000	0.000	0.000	0.000
50	A	45	THR	0	0.066	0.048	6.726	0.069	0.069	0.000	0.000	0.000	0.000
51	A	46	SER	0	0.016	-0.002	6.118	-0.354	-0.354	0.000	0.000	0.000	0.000
52	A	47	GLU	-1	-0.693	-0.775	6.274	-0.987	-0.987	0.000	0.000	0.000	0.000
53	A	48	ASP	-1	-0.750	-0.826	6.880	-1.054	-1.054	0.000	0.000	0.000	0.000
56	A	51	ASN	0	-0.032	0.009	6.212	0.082	0.082	0.000	0.000	0.000	0.000
58	A	53	ASN	0	0.007	0.009	6.979	0.061	0.061	0.000	0.000	0.000	0.000
60	A	55	GLU	-1	-0.754	-0.824	9.807	-0.339	-0.339	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.769	-0.832	13.092	-0.452	-0.452	0.000	0.000	0.000	0.000
62	A	57	LEU	0	-0.099	-0.046	8.230	0.041	0.041	0.000	0.000	0.000	0.000
63	A	58	LEU	0	0.035	0.010	12.071	0.046	0.046	0.000	0.000	0.000	0.000
64	A	59	ILE	0	-0.011	0.015	13.369	0.070	0.070	0.000	0.000	0.000	0.000
65	A	60	ARG	1	0.854	0.941	15.114	0.519	0.519	0.000	0.000	0.000	0.000
66	A	61	LYS	1	0.845	0.952	11.942	0.550	0.550	0.000	0.000	0.000	0.000
67	A	62	SER	0	0.034	0.005	16.388	0.031	0.031	0.000	0.000	0.000	0.000
68	A	63	ASN	0	-0.003	-0.009	18.121	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	64	HIS	0	0.012	0.004	19.177	0.014	0.014	0.000	0.000	0.000	0.000
70	A	65	ASN	0	-0.014	-0.003	15.908	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	66	PHE	0	0.024	0.029	12.193	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	67	LEU	0	0.006	0.019	14.219	0.045	0.045	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.024	0.006	13.501	0.013	0.013	0.000	0.000	0.000	0.000
74	A	69	GLN	0	-0.008	0.004	14.242	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	70	ALA	0	0.061	0.034	14.888	0.087	0.087	0.000	0.000	0.000	0.000
76	A	71	GLY	0	0.014	0.008	16.572	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	72	ASN	0	-0.025	-0.022	17.639	0.004	0.004	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.010	0.003	20.251	-0.041	-0.041	0.000	0.000	0.000	0.000
79	A	74	GLN	0	-0.002	-0.002	18.912	0.012	0.012	0.000	0.000	0.000	0.000
80	A	75	LEU	0	0.006	0.014	17.955	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	76	ARG	1	0.914	0.967	19.375	-0.070	-0.070	0.000	0.000	0.000	0.000
82	A	77	VAL	0	0.013	0.014	17.208	0.014	0.014	0.000	0.000	0.000	0.000
83	A	78	ILE	0	-0.059	-0.030	20.574	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	79	GLY	0	0.011	0.013	21.580	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	80	HIS	0	-0.014	0.007	16.235	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	81	SER	0	-0.013	0.014	16.788	0.004	0.004	0.000	0.000	0.000	0.000
87	A	82	MET	0	0.039	0.052	11.219	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	83	GLN	0	-0.012	0.000	13.640	0.061	0.061	0.000	0.000	0.000	0.000
89	A	84	ASN	0	-0.028	-0.005	12.406	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	85	CYS	0	-0.061	-0.024	7.212	-0.159	-0.159	0.000	0.000	0.000	0.000
91	A	86	VAL	0	0.007	0.005	8.348	-0.220	-0.220	0.000	0.000	0.000	0.000
92	A	87	LEU	0	-0.041	-0.020	10.623	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	88	LYS	1	0.892	0.945	12.356	0.073	0.073	0.000	0.000	0.000	0.000
94	A	89	LEU	0	-0.002	-0.008	13.578	-0.047	-0.047	0.000	0.000	0.000	0.000
95	A	90	LYS	1	0.906	0.971	17.558	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	91	VAL	0	0.030	0.011	18.684	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	92	ASP	-1	-0.804	-0.858	21.677	0.114	0.114	0.000	0.000	0.000	0.000
98	A	93	THR	0	-0.013	-0.007	23.082	0.001	0.001	0.000	0.000	0.000	0.000
99	A	94	ALA	0	0.010	0.003	23.243	0.013	0.013	0.000	0.000	0.000	0.000
100	A	95	ASN	0	0.007	-0.009	19.944	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	96	PRO	0	-0.013	0.002	23.094	0.005	0.005	0.000	0.000	0.000	0.000
102	A	97	LYS	1	0.906	0.958	22.244	-0.481	-0.481	0.000	0.000	0.000	0.000
103	A	98	THR	0	0.007	0.020	22.325	0.061	0.061	0.000	0.000	0.000	0.000
104	A	99	PRO	0	-0.010	0.012	21.579	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	100	LYS	1	0.957	0.984	24.566	-0.333	-0.333	0.000	0.000	0.000	0.000
106	A	101	TYR	0	-0.032	-0.012	21.525	0.051	0.051	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.932	0.957	22.511	-0.444	-0.444	0.000	0.000	0.000	0.000
108	A	103	PHE	0	0.001	0.016	18.362	0.090	0.090	0.000	0.000	0.000	0.000
109	A	104	VAL	0	-0.010	0.002	19.397	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	105	ARG	1	0.846	0.920	14.128	-0.318	-0.318	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.037	-0.009	15.446	-0.056	-0.056	0.000	0.000	0.000	0.000
112	A	107	GLN	0	0.021	-0.001	19.219	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	108	PRO	0	0.009	0.007	18.389	0.086	0.086	0.000	0.000	0.000	0.000
114	A	109	GLY	0	-0.004	-0.006	18.683	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	110	GLN	0	-0.014	-0.006	19.717	0.009	0.009	0.000	0.000	0.000	0.000
116	A	111	THR	0	-0.014	-0.019	17.345	0.107	0.107	0.000	0.000	0.000	0.000
117	A	112	PHE	0	-0.019	-0.009	11.536	-0.100	-0.100	0.000	0.000	0.000	0.000
118	A	113	SER	0	-0.005	-0.002	15.417	0.055	0.055	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.034	0.024	8.979	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	115	LEU	0	-0.018	0.004	12.378	-0.176	-0.176	0.000	0.000	0.000	0.000
121	A	116	ALA	0	0.046	0.036	8.661	0.237	0.237	0.000	0.000	0.000	0.000
122	A	117	CYS	0	-0.030	-0.004	8.477	-0.827	-0.827	0.000	0.000	0.000	0.000
123	A	118	TYR	0	0.027	0.011	5.158	1.349	1.349	0.000	0.000	0.000	0.000
124	A	119	ASN	0	0.014	0.004	7.491	-0.232	-0.232	0.000	0.000	0.000	0.000
125	A	120	GLY	0	0.025	0.015	9.137	-0.216	-0.216	0.000	0.000	0.000	0.000
126	A	121	SER	0	-0.063	-0.024	11.137	-0.163	-0.163	0.000	0.000	0.000	0.000
127	A	122	PRO	0	0.009	-0.019	11.841	0.275	0.275	0.000	0.000	0.000	0.000
128	A	123	SER	0	-0.032	0.011	11.030	-0.084	-0.084	0.000	0.000	0.000	0.000
129	A	124	GLY	0	0.037	0.001	12.684	-0.226	-0.226	0.000	0.000	0.000	0.000
130	A	125	VAL	0	-0.034	-0.015	13.098	0.260	0.260	0.000	0.000	0.000	0.000
131	A	126	TYR	0	-0.005	-0.002	7.647	-0.164	-0.164	0.000	0.000	0.000	0.000
132	A	127	GLN	0	0.022	0.030	14.025	0.077	0.077	0.000	0.000	0.000	0.000
133	A	128	CYS	0	-0.023	0.009	11.097	0.209	0.209	0.000	0.000	0.000	0.000
134	A	129	ALA	0	0.022	0.011	13.777	-0.185	-0.185	0.000	0.000	0.000	0.000
135	A	130	MET	0	0.007	0.031	12.767	0.216	0.216	0.000	0.000	0.000	0.000
136	A	131	ARG	1	0.753	0.858	13.477	-0.985	-0.985	0.000	0.000	0.000	0.000
137	A	132	PRO	0	0.034	0.024	15.943	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	133	ASN	0	-0.018	0.029	14.563	0.113	0.113	0.000	0.000	0.000	0.000
139	A	134	PHE	0	-0.017	-0.013	13.912	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	135	THR	0	0.000	0.012	10.203	0.113	0.113	0.000	0.000	0.000	0.000
141	A	136	ILE	0	0.006	-0.006	7.830	-0.281	-0.281	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.900	0.945	8.573	-0.271	-0.271	0.000	0.000	0.000	0.000
143	A	138	GLY	0	0.043	0.022	7.159	-0.456	-0.456	0.000	0.000	0.000	0.000
144	A	139	SER	0	0.003	-0.001	6.424	-0.864	-0.864	0.000	0.000	0.000	0.000
152	A	147	SER	0	-0.061	-0.016	6.463	-0.721	-0.721	0.000	0.000	0.000	0.000
153	A	148	VAL	0	0.010	-0.007	8.503	0.069	0.069	0.000	0.000	0.000	0.000
154	A	149	GLY	0	-0.037	-0.033	11.190	0.181	0.181	0.000	0.000	0.000	0.000
155	A	150	PHE	0	-0.034	-0.034	13.252	-0.273	-0.273	0.000	0.000	0.000	0.000
156	A	151	ASN	0	0.040	0.011	16.979	0.043	0.043	0.000	0.000	0.000	0.000
157	A	152	ILE	0	-0.015	-0.001	20.415	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	153	ASP	-1	-0.796	-0.820	23.521	0.526	0.526	0.000	0.000	0.000	0.000
159	A	154	TYR	0	-0.042	-0.011	27.040	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.802	-0.866	27.975	0.385	0.385	0.000	0.000	0.000	0.000
161	A	156	CYS	0	-0.018	0.007	24.988	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	157	VAL	0	-0.012	0.007	19.479	0.024	0.024	0.000	0.000	0.000	0.000
163	A	158	SER	0	-0.005	-0.003	21.164	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	159	PHE	0	0.037	0.006	15.830	0.090	0.090	0.000	0.000	0.000	0.000
165	A	160	CYS	0	0.031	0.019	15.164	-0.097	-0.097	0.000	0.000	0.000	0.000
166	A	161	TYR	0	-0.030	-0.002	6.335	-0.691	-0.691	0.000	0.000	0.000	0.000
167	A	162	MET	0	0.013	0.036	8.492	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	169	THR	0	-0.040	-0.029	5.870	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	170	GLY	0	0.014	0.026	5.788	0.142	0.142	0.000	0.000	0.000	0.000
176	A	171	VAL	0	-0.025	0.013	6.378	1.066	1.066	0.000	0.000	0.000	0.000
178	A	173	ALA	0	0.036	0.010	5.731	-1.805	-1.805	0.000	0.000	0.000	0.000
179	A	174	GLY	0	0.027	-0.006	6.352	0.619	0.619	0.000	0.000	0.000	0.000
180	A	175	THR	0	-0.008	0.007	7.765	-0.378	-0.378	0.000	0.000	0.000	0.000
181	A	176	ASP	-1	-0.713	-0.825	10.302	0.648	0.648	0.000	0.000	0.000	0.000
182	A	177	LEU	0	-0.013	-0.015	12.601	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	178	GLU	-1	-0.818	-0.830	14.840	0.107	0.107	0.000	0.000	0.000	0.000
184	A	179	GLY	0	0.018	0.008	10.988	-0.112	-0.112	0.000	0.000	0.000	0.000
185	A	180	ASN	0	0.002	-0.002	10.821	-0.249	-0.249	0.000	0.000	0.000	0.000
187	A	182	TYR	0	-0.059	-0.013	10.539	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	183	GLY	0	0.062	0.022	11.400	0.115	0.115	0.000	0.000	0.000	0.000
189	A	184	PRO	0	-0.029	0.004	11.912	-0.065	-0.065	0.000	0.000	0.000	0.000
190	A	185	PHE	0	-0.020	-0.002	7.149	-0.080	-0.080	0.000	0.000	0.000	0.000
191	A	186	VAL	0	0.034	0.019	5.646	0.009	0.009	0.000	0.000	0.000	0.000
196	A	191	ALA	0	0.027	0.022	5.976	-0.065	-0.065	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.031	0.027	8.570	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	194	ALA	0	0.014	0.013	11.341	0.070	0.070	0.000	0.000	0.000	0.000
200	A	195	GLY	0	0.020	0.018	13.075	-0.106	-0.106	0.000	0.000	0.000	0.000
201	A	196	THR	0	-0.011	-0.015	16.385	0.050	0.050	0.000	0.000	0.000	0.000
202	A	197	ASP	-1	-0.751	-0.832	16.738	0.656	0.656	0.000	0.000	0.000	0.000
203	A	198	THR	0	-0.027	-0.039	18.756	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	199	THR	0	-0.029	-0.019	20.323	0.089	0.089	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.052	-0.018	18.597	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	201	THR	0	0.003	-0.036	23.006	0.009	0.009	0.000	0.000	0.000	0.000
207	A	202	VAL	0	0.023	0.008	25.689	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	203	ASN	0	0.008	-0.001	21.164	-0.050	-0.050	0.000	0.000	0.000	0.000
209	A	204	VAL	0	-0.001	0.019	24.746	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	205	LEU	0	-0.005	-0.003	26.522	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	206	ALA	0	0.012	0.012	26.983	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	207	TRP	0	-0.020	-0.015	25.627	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	208	LEU	0	0.024	0.009	27.830	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	209	TYR	0	-0.012	-0.029	31.059	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	210	ALA	0	0.027	0.016	29.194	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	211	ALA	0	-0.012	-0.004	31.136	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	212	VAL	0	-0.003	0.006	32.412	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	213	ILE	0	-0.034	0.000	33.222	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	214	ASN	0	-0.078	-0.017	31.461	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	215	GLY	0	0.022	0.018	35.078	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	216	ASP	-1	-0.791	-0.876	34.519	0.181	0.181	0.000	0.000	0.000	0.000
222	A	217	ARG	1	0.903	0.924	36.099	-0.155	-0.155	0.000	0.000	0.000	0.000
223	A	218	TRP	0	-0.067	-0.025	32.806	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	219	PHE	0	0.039	0.034	34.111	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	220	LEU	0	-0.015	0.020	37.052	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	221	ASN	0	-0.001	0.009	39.349	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	222	ARG	1	0.934	0.962	42.094	-0.096	-0.096	0.000	0.000	0.000	0.000
228	A	223	PHE	0	-0.031	-0.002	41.706	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	224	THR	0	0.022	0.022	42.884	0.007	0.007	0.000	0.000	0.000	0.000
230	A	225	THR	0	0.013	-0.008	38.378	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	226	THR	0	0.029	0.031	41.733	0.008	0.008	0.000	0.000	0.000	0.000
232	A	227	LEU	0	0.018	0.006	35.071	0.004	0.004	0.000	0.000	0.000	0.000
233	A	228	ASN	0	-0.026	-0.013	37.117	0.006	0.006	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.735	-0.830	37.949	0.082	0.082	0.000	0.000	0.000	0.000
235	A	230	PHE	0	-0.036	-0.015	31.385	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	231	ASN	0	0.024	0.004	32.843	0.018	0.018	0.000	0.000	0.000	0.000
237	A	232	LEU	0	-0.017	0.011	33.501	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	233	VAL	0	-0.024	-0.009	34.074	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	234	ALA	0	0.014	0.001	30.147	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	235	MET	0	0.022	0.008	29.707	0.005	0.005	0.000	0.000	0.000	0.000
241	A	236	LYS	1	0.941	0.998	29.766	-0.061	-0.061	0.000	0.000	0.000	0.000
242	A	237	TYR	0	-0.055	-0.039	28.994	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	238	ASN	0	-0.004	0.011	24.436	0.018	0.018	0.000	0.000	0.000	0.000
244	A	239	TYR	0	0.010	0.011	24.701	0.041	0.041	0.000	0.000	0.000	0.000
245	A	240	GLU	-1	-0.746	-0.760	23.436	0.259	0.259	0.000	0.000	0.000	0.000
246	A	241	PRO	0	0.020	0.043	26.367	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	242	LEU	0	-0.009	-0.002	28.891	0.031	0.031	0.000	0.000	0.000	0.000
248	A	243	THR	0	0.041	0.019	30.301	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	244	GLN	0	0.088	0.046	32.827	0.000	0.000	0.000	0.000	0.000	0.000
250	A	245	ASP	-1	-0.772	-0.849	31.970	0.243	0.243	0.000	0.000	0.000	0.000
251	A	246	HIS	0	-0.031	-0.009	26.990	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.035	-0.015	31.481	0.008	0.008	0.000	0.000	0.000	0.000
253	A	248	ASP	-1	-0.819	-0.886	34.798	0.194	0.194	0.000	0.000	0.000	0.000
254	A	249	ILE	0	-0.025	0.002	29.141	0.006	0.006	0.000	0.000	0.000	0.000
255	A	250	LEU	0	0.004	0.008	30.279	0.017	0.017	0.000	0.000	0.000	0.000
256	A	251	GLY	0	0.022	0.022	33.434	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	252	PRO	0	-0.027	-0.012	34.543	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	253	LEU	0	0.040	0.026	30.594	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	254	SER	0	-0.043	-0.018	35.297	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	255	ALA	0	0.013	0.002	38.002	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	256	GLN	0	-0.009	0.010	35.261	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	257	THR	0	-0.001	-0.008	36.495	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	258	GLY	0	0.017	0.029	39.682	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	259	ILE	0	-0.048	-0.007	38.248	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	260	ALA	0	0.017	0.039	39.183	0.013	0.013	0.000	0.000	0.000	0.000
266	A	261	VAL	0	0.064	0.026	35.083	0.002	0.002	0.000	0.000	0.000	0.000
267	A	262	LEU	0	-0.022	-0.024	36.864	0.004	0.004	0.000	0.000	0.000	0.000
268	A	263	ASP	-1	-0.799	-0.868	39.034	0.129	0.129	0.000	0.000	0.000	0.000
269	A	264	MET	0	-0.005	0.022	33.918	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	265	CYS	0	-0.052	-0.013	34.631	0.006	0.006	0.000	0.000	0.000	0.000
271	A	266	ALA	0	0.013	0.012	35.709	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	267	SER	0	-0.027	-0.011	36.048	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	268	LEU	0	0.064	0.017	29.645	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	269	LYS	1	0.868	0.931	33.297	-0.113	-0.113	0.000	0.000	0.000	0.000
275	A	270	GLU	-1	-0.854	-0.887	35.302	0.089	0.089	0.000	0.000	0.000	0.000
276	A	271	LEU	0	-0.017	0.000	31.685	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	272	LEU	0	-0.033	0.002	28.966	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	273	GLN	0	-0.062	-0.017	32.294	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	274	ASN	0	-0.006	0.003	35.425	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	275	GLY	0	-0.010	0.008	31.826	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	276	MET	0	-0.023	-0.015	28.535	0.003	0.003	0.000	0.000	0.000	0.000
282	A	277	ASN	0	0.010	0.014	32.657	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	278	GLY	0	-0.008	-0.001	31.807	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	279	ARG	1	0.862	0.952	32.726	-0.139	-0.139	0.000	0.000	0.000	0.000
285	A	280	THR	0	0.037	0.021	28.819	0.002	0.002	0.000	0.000	0.000	0.000
286	A	281	ILE	0	0.004	0.009	29.094	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	282	LEU	0	0.009	0.023	27.928	0.021	0.021	0.000	0.000	0.000	0.000
288	A	283	GLY	0	-0.009	0.004	27.064	0.034	0.034	0.000	0.000	0.000	0.000
289	A	284	SER	0	-0.050	-0.001	23.544	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	285	ALA	0	0.027	-0.007	25.065	-0.021	-0.021	0.000	0.000	0.000	0.000
291	A	286	LEU	0	-0.042	-0.019	20.802	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	287	LEU	0	0.001	-0.013	24.796	0.018	0.018	0.000	0.000	0.000	0.000
293	A	288	GLU	-1	-0.837	-0.874	20.847	0.564	0.564	0.000	0.000	0.000	0.000
294	A	289	ASP	-1	-0.712	-0.815	19.655	0.584	0.584	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.731	-0.826	15.260	1.330	1.330	0.000	0.000	0.000	0.000
296	A	291	PHE	0	-0.020	0.000	19.517	0.087	0.087	0.000	0.000	0.000	0.000
297	A	292	THR	0	0.009	0.015	21.780	-0.072	-0.072	0.000	0.000	0.000	0.000
298	A	293	PRO	0	0.034	-0.007	24.273	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	294	PHE	0	-0.020	0.004	24.914	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	295	ASP	-1	-0.740	-0.822	21.893	0.728	0.728	0.000	0.000	0.000	0.000
301	A	296	VAL	0	0.037	0.010	25.172	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	297	VAL	0	0.012	0.006	27.956	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	298	ARG	1	0.875	0.951	21.752	-0.702	-0.702	0.000	0.000	0.000	0.000
304	A	299	GLN	0	-0.030	-0.012	23.866	-0.046	-0.046	0.000	0.000	0.000	0.000
305	A	300	CYS	0	-0.061	-0.008	28.862	-0.022	-0.022	0.000	0.000	0.000	0.000
306	A	301	SER	0	-0.009	-0.008	32.140	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	302	GLY	0	-0.048	-0.010	32.124	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	501	HOH	0	-0.013	-0.025	23.883	0.023	0.023	0.000	0.000	0.000	0.000
310	A	502	HOH	0	-0.045	-0.044	11.782	0.019	0.019	0.000	0.000	0.000	0.000
311	A	503	HOH	0	-0.002	-0.017	33.325	0.004	0.004	0.000	0.000	0.000	0.000
312	A	504	HOH	0	-0.005	-0.001	9.012	0.000	0.000	0.000	0.000	0.000	0.000
313	A	505	HOH	0	0.025	0.000	21.240	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	506	HOH	0	-0.029	-0.017	13.005	0.024	0.024	0.000	0.000	0.000	0.000
315	A	507	HOH	0	0.036	0.028	26.228	0.006	0.006	0.000	0.000	0.000	0.000
316	A	508	HOH	0	-0.032	-0.044	21.910	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	509	HOH	0	0.000	-0.029	43.116	0.004	0.004	0.000	0.000	0.000	0.000
318	A	510	HOH	0	-0.037	-0.037	17.017	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	511	HOH	0	-0.013	-0.022	24.770	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	512	HOH	0	-0.002	-0.027	18.878	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	513	HOH	0	-0.027	-0.021	42.037	0.003	0.003	0.000	0.000	0.000	0.000
322	A	514	HOH	0	-0.020	-0.016	17.889	0.058	0.058	0.000	0.000	0.000	0.000
323	A	515	HOH	0	-0.036	-0.024	12.460	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	516	HOH	0	-0.086	-0.067	35.393	0.001	0.001	0.000	0.000	0.000	0.000
326	A	518	HOH	0	-0.043	-0.033	9.597	0.009	0.009	0.000	0.000	0.000	0.000
327	A	519	HOH	0	-0.012	-0.010	39.949	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	520	HOH	0	0.016	0.009	20.441	0.008	0.008	0.000	0.000	0.000	0.000
329	A	521	HOH	0	-0.017	-0.021	18.315	0.003	0.003	0.000	0.000	0.000	0.000
330	A	522	HOH	0	-0.003	-0.014	38.108	0.000	0.000	0.000	0.000	0.000	0.000
331	A	523	HOH	0	-0.003	-0.006	20.043	0.011	0.011	0.000	0.000	0.000	0.000
332	A	524	HOH	0	-0.007	-0.003	7.693	0.031	0.031	0.000	0.000	0.000	0.000
333	A	525	HOH	0	-0.012	-0.020	29.245	0.005	0.005	0.000	0.000	0.000	0.000
334	A	526	HOH	0	-0.004	-0.014	10.169	0.058	0.058	0.000	0.000	0.000	0.000
335	A	527	HOH	0	0.014	0.003	9.760	0.051	0.051	0.000	0.000	0.000	0.000
336	A	528	HOH	0	0.048	0.026	24.592	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	530	HOH	0	-0.024	-0.029	38.044	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	531	HOH	0	-0.040	-0.050	12.942	0.136	0.136	0.000	0.000	0.000	0.000
340	A	532	HOH	0	-0.011	-0.033	24.421	0.002	0.002	0.000	0.000	0.000	0.000
341	A	533	HOH	0	-0.032	-0.023	12.342	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	534	HOH	0	-0.021	-0.041	16.889	0.006	0.006	0.000	0.000	0.000	0.000
343	A	535	HOH	0	-0.073	-0.063	25.208	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	536	HOH	0	-0.007	-0.005	16.601	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	538	HOH	0	-0.039	-0.037	14.133	0.045	0.045	0.000	0.000	0.000	0.000
347	A	539	HOH	0	-0.014	-0.015	9.281	0.028	0.028	0.000	0.000	0.000	0.000
348	A	540	HOH	0	-0.023	-0.017	25.407	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	541	HOH	0	-0.027	-0.035	27.052	0.009	0.009	0.000	0.000	0.000	0.000
350	A	542	HOH	0	-0.013	-0.004	19.203	0.050	0.050	0.000	0.000	0.000	0.000
351	A	543	HOH	0	-0.034	-0.036	20.172	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	544	HOH	0	-0.010	-0.012	5.279	-0.091	-0.091	0.000	0.000	0.000	0.000
353	A	545	HOH	0	-0.035	-0.036	25.493	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	546	HOH	0	-0.011	-0.009	24.716	0.016	0.016	0.000	0.000	0.000	0.000
355	A	547	HOH	0	-0.038	-0.035	16.543	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	548	HOH	0	-0.001	0.002	9.805	0.001	0.001	0.000	0.000	0.000	0.000
357	A	549	HOH	0	-0.019	-0.020	26.992	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	550	HOH	0	-0.012	-0.009	29.728	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	551	HOH	0	-0.040	-0.034	11.929	0.026	0.026	0.000	0.000	0.000	0.000
360	A	552	HOH	0	-0.028	-0.035	43.085	0.003	0.003	0.000	0.000	0.000	0.000
361	A	553	HOH	0	-0.003	-0.002	31.444	0.009	0.009	0.000	0.000	0.000	0.000
362	A	554	HOH	0	-0.008	-0.024	24.086	0.005	0.005	0.000	0.000	0.000	0.000
363	A	555	HOH	0	-0.010	0.001	33.636	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	556	HOH	0	-0.037	-0.028	38.257	0.003	0.003	0.000	0.000	0.000	0.000
365	A	557	HOH	0	-0.027	-0.023	25.102	0.004	0.004	0.000	0.000	0.000	0.000
366	A	558	HOH	0	-0.009	-0.006	12.577	0.004	0.004	0.000	0.000	0.000	0.000
367	A	559	HOH	0	0.040	0.014	32.656	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	560	HOH	0	-0.007	-0.007	22.786	0.011	0.011	0.000	0.000	0.000	0.000
369	A	561	HOH	0	-0.052	-0.047	17.398	0.007	0.007	0.000	0.000	0.000	0.000
370	A	562	HOH	0	0.003	-0.009	42.712	0.001	0.001	0.000	0.000	0.000	0.000
371	A	563	HOH	0	-0.021	-0.026	26.394	0.004	0.004	0.000	0.000	0.000	0.000
372	A	564	HOH	0	-0.027	-0.025	39.147	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	565	HOH	0	-0.009	-0.024	20.299	-0.017	-0.017	0.000	0.000	0.000	0.000
374	A	566	HOH	0	-0.010	-0.011	12.974	-0.028	-0.028	0.000	0.000	0.000	0.000
375	A	567	HOH	0	-0.030	-0.030	15.536	0.016	0.016	0.000	0.000	0.000	0.000
376	A	568	HOH	0	-0.003	-0.004	26.681	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	570	HOH	0	-0.034	-0.032	6.023	-0.293	-0.293	0.000	0.000	0.000	0.000
379	A	571	HOH	0	-0.011	-0.012	23.386	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	572	HOH	0	-0.007	-0.022	10.907	0.016	0.016	0.000	0.000	0.000	0.000
381	A	573	HOH	0	0.007	-0.003	5.146	-0.243	-0.243	0.000	0.000	0.000	0.000
382	A	574	HOH	0	-0.026	-0.033	21.400	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	575	HOH	0	-0.061	-0.047	33.731	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	576	HOH	0	-0.025	-0.038	9.145	0.016	0.016	0.000	0.000	0.000	0.000
386	A	578	HOH	0	0.006	-0.024	17.418	0.015	0.015	0.000	0.000	0.000	0.000
387	A	579	HOH	0	0.007	0.003	21.339	0.000	0.000	0.000	0.000	0.000	0.000
388	A	580	HOH	0	-0.002	-0.008	36.430	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	581	HOH	0	-0.024	-0.034	10.430	0.179	0.179	0.000	0.000	0.000	0.000
390	A	582	HOH	0	0.010	-0.008	11.445	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	583	HOH	0	-0.045	-0.041	28.041	0.006	0.006	0.000	0.000	0.000	0.000
392	A	584	HOH	0	-0.010	-0.021	15.728	0.009	0.009	0.000	0.000	0.000	0.000
393	A	585	HOH	0	-0.021	-0.011	10.006	-0.035	-0.035	0.000	0.000	0.000	0.000
394	A	586	HOH	0	-0.013	-0.024	11.386	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	587	HOH	0	-0.014	-0.029	14.696	-0.047	-0.047	0.000	0.000	0.000	0.000
397	A	589	HOH	0	0.012	-0.010	8.838	0.100	0.100	0.000	0.000	0.000	0.000
398	A	590	HOH	0	-0.031	-0.019	12.074	0.037	0.037	0.000	0.000	0.000	0.000
399	A	591	HOH	0	-0.018	-0.014	18.640	0.009	0.009	0.000	0.000	0.000	0.000
400	A	592	HOH	0	0.005	0.004	20.581	0.003	0.003	0.000	0.000	0.000	0.000
401	A	593	HOH	0	0.031	0.031	12.045	-0.060	-0.060	0.000	0.000	0.000	0.000
402	A	594	HOH	0	0.018	0.013	36.489	0.001	0.001	0.000	0.000	0.000	0.000
403	A	595	HOH	0	-0.049	-0.040	8.992	-0.023	-0.023	0.000	0.000	0.000	0.000
404	A	596	HOH	0	-0.006	-0.005	9.892	0.042	0.042	0.000	0.000	0.000	0.000
405	A	597	HOH	0	-0.038	-0.020	25.803	0.007	0.007	0.000	0.000	0.000	0.000
406	A	598	HOH	0	0.005	-0.008	19.423	-0.024	-0.024	0.000	0.000	0.000	0.000
407	A	599	HOH	0	-0.015	-0.038	23.644	0.026	0.026	0.000	0.000	0.000	0.000
408	A	600	HOH	0	0.011	0.004	26.386	-0.015	-0.015	0.000	0.000	0.000	0.000
409	A	601	HOH	0	-0.018	-0.013	30.274	0.000	0.000	0.000	0.000	0.000	0.000
410	A	602	HOH	0	-0.007	-0.012	8.561	0.050	0.050	0.000	0.000	0.000	0.000
411	A	603	HOH	0	-0.031	-0.041	4.948	-0.184	-0.184	0.000	0.000	0.000	0.000
412	A	604	HOH	0	-0.047	-0.035	23.717	-0.023	-0.023	0.000	0.000	0.000	0.000
413	A	605	HOH	0	0.016	0.003	19.268	-0.016	-0.016	0.000	0.000	0.000	0.000
414	A	606	HOH	0	-0.022	-0.019	28.787	-0.010	-0.010	0.000	0.000	0.000	0.000
415	A	607	HOH	0	-0.009	-0.008	26.404	-0.010	-0.010	0.000	0.000	0.000	0.000
416	A	608	HOH	0	-0.057	-0.047	43.033	0.000	0.000	0.000	0.000	0.000	0.000
417	A	609	HOH	0	-0.017	-0.014	16.919	0.022	0.022	0.000	0.000	0.000	0.000
418	A	610	HOH	0	0.002	-0.005	37.171	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	611	HOH	0	-0.018	-0.009	24.060	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	612	HOH	0	0.031	0.017	16.680	0.035	0.035	0.000	0.000	0.000	0.000
421	A	613	HOH	0	-0.026	-0.019	43.805	0.002	0.002	0.000	0.000	0.000	0.000
422	A	614	HOH	0	0.000	-0.001	18.775	0.017	0.017	0.000	0.000	0.000	0.000
423	A	615	HOH	0	-0.016	-0.007	17.097	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	616	HOH	0	-0.005	-0.013	40.206	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	617	HOH	0	-0.002	-0.015	9.946	-0.009	-0.009	0.000	0.000	0.000	0.000
426	A	618	HOH	0	-0.009	-0.018	40.682	0.001	0.001	0.000	0.000	0.000	0.000
427	A	619	HOH	0	0.040	0.017	12.624	-0.093	-0.093	0.000	0.000	0.000	0.000
428	A	620	HOH	0	-0.007	-0.005	12.976	0.003	0.003	0.000	0.000	0.000	0.000
429	A	621	HOH	0	0.017	-0.008	24.990	-0.013	-0.013	0.000	0.000	0.000	0.000
430	A	622	HOH	0	0.010	-0.003	24.436	0.003	0.003	0.000	0.000	0.000	0.000
431	A	623	HOH	0	-0.020	-0.016	25.141	-0.011	-0.011	0.000	0.000	0.000	0.000
432	A	624	HOH	0	0.002	-0.006	42.285	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	625	HOH	0	-0.007	-0.009	10.359	0.043	0.043	0.000	0.000	0.000	0.000
434	A	626	HOH	0	-0.005	-0.016	25.704	-0.006	-0.006	0.000	0.000	0.000	0.000
435	A	627	HOH	0	-0.007	-0.013	39.420	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	628	HOH	0	-0.036	-0.027	10.919	0.047	0.047	0.000	0.000	0.000	0.000
437	A	629	HOH	0	-0.044	-0.039	34.725	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	630	HOH	0	-0.010	-0.002	10.456	0.141	0.141	0.000	0.000	0.000	0.000
439	A	631	HOH	0	0.005	0.005	15.418	0.006	0.006	0.000	0.000	0.000	0.000
440	A	632	HOH	0	-0.016	-0.017	16.580	0.013	0.013	0.000	0.000	0.000	0.000
441	A	633	HOH	0	-0.008	-0.005	42.972	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	634	HOH	0	0.011	-0.028	6.711	0.058	0.058	0.000	0.000	0.000	0.000
443	A	635	HOH	0	-0.004	-0.010	27.782	0.001	0.001	0.000	0.000	0.000	0.000
444	A	636	HOH	0	0.007	0.001	23.969	0.017	0.017	0.000	0.000	0.000	0.000
445	A	637	HOH	0	0.003	-0.013	39.487	0.001	0.001	0.000	0.000	0.000	0.000
446	A	638	HOH	0	0.002	-0.008	34.987	0.001	0.001	0.000	0.000	0.000	0.000
447	A	639	HOH	0	-0.008	-0.009	8.149	-0.083	-0.083	0.000	0.000	0.000	0.000
448	A	640	HOH	0	-0.010	-0.023	32.009	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	641	HOH	0	0.025	0.004	10.281	-0.011	-0.011	0.000	0.000	0.000	0.000
450	A	642	HOH	0	-0.012	-0.018	8.584	0.051	0.051	0.000	0.000	0.000	0.000
451	A	643	HOH	0	-0.001	0.003	34.116	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	644	HOH	0	0.005	-0.003	40.841	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	645	HOH	0	-0.014	-0.014	40.230	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	646	HOH	0	-0.019	-0.020	14.863	-0.048	-0.048	0.000	0.000	0.000	0.000
455	A	647	HOH	0	-0.029	-0.027	15.209	0.012	0.012	0.000	0.000	0.000	0.000
456	A	648	HOH	0	-0.008	-0.016	15.022	0.046	0.046	0.000	0.000	0.000	0.000
457	A	649	HOH	0	0.020	0.002	12.289	-0.049	-0.049	0.000	0.000	0.000	0.000
458	A	650	HOH	0	-0.005	-0.011	21.819	0.021	0.021	0.000	0.000	0.000	0.000
459	A	651	HOH	0	0.027	0.016	20.906	0.006	0.006	0.000	0.000	0.000	0.000
460	A	652	HOH	0	-0.004	-0.004	16.179	0.003	0.003	0.000	0.000	0.000	0.000
461	A	653	HOH	0	-0.023	-0.019	19.495	0.036	0.036	0.000	0.000	0.000	0.000
462	A	654	HOH	0	-0.012	-0.007	31.871	0.011	0.011	0.000	0.000	0.000	0.000
463	A	655	HOH	0	0.020	0.010	45.134	0.000	0.000	0.000	0.000	0.000	0.000
464	A	656	HOH	0	0.033	0.015	16.451	0.035	0.035	0.000	0.000	0.000	0.000
465	A	657	HOH	0	-0.035	-0.024	21.383	-0.008	-0.008	0.000	0.000	0.000	0.000
466	A	658	HOH	0	-0.016	-0.017	22.084	-0.019	-0.019	0.000	0.000	0.000	0.000
467	A	659	HOH	0	-0.033	-0.036	40.893	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	660	HOH	0	0.002	-0.007	25.477	0.009	0.009	0.000	0.000	0.000	0.000
470	A	662	HOH	0	-0.030	-0.026	27.918	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	663	HOH	0	-0.039	-0.023	19.538	0.011	0.011	0.000	0.000	0.000	0.000
472	A	664	HOH	0	-0.055	-0.041	6.754	-0.008	-0.008	0.000	0.000	0.000	0.000
473	A	665	HOH	0	-0.027	-0.021	25.794	0.003	0.003	0.000	0.000	0.000	0.000
474	A	666	HOH	0	-0.024	-0.022	7.939	0.167	0.167	0.000	0.000	0.000	0.000
475	A	667	HOH	0	-0.007	-0.013	10.458	0.033	0.033	0.000	0.000	0.000	0.000
476	A	668	HOH	0	0.006	-0.015	41.780	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	669	HOH	0	-0.036	-0.026	7.259	-0.159	-0.159	0.000	0.000	0.000	0.000
478	A	670	HOH	0	-0.006	-0.015	38.693	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	671	HOH	0	-0.008	-0.006	17.339	0.021	0.021	0.000	0.000	0.000	0.000
480	A	672	HOH	0	0.016	-0.001	19.578	0.014	0.014	0.000	0.000	0.000	0.000
481	A	673	HOH	0	-0.027	-0.019	5.208	-0.163	-0.163	0.000	0.000	0.000	0.000
482	A	674	HOH	0	0.014	-0.003	22.086	0.000	0.000	0.000	0.000	0.000	0.000
483	A	675	HOH	0	-0.021	-0.016	23.204	-0.012	-0.012	0.000	0.000	0.000	0.000
484	A	676	HOH	0	-0.024	-0.010	21.107	0.018	0.018	0.000	0.000	0.000	0.000
485	A	677	HOH	0	0.005	-0.004	27.212	0.014	0.014	0.000	0.000	0.000	0.000
486	A	678	HOH	0	0.026	0.009	36.186	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	679	HOH	0	0.022	0.006	26.339	0.003	0.003	0.000	0.000	0.000	0.000
488	A	680	HOH	0	-0.003	-0.014	40.848	0.002	0.002	0.000	0.000	0.000	0.000
490	A	682	HOH	0	-0.033	-0.038	30.540	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	683	HOH	0	-0.005	-0.009	18.202	-0.007	-0.007	0.000	0.000	0.000	0.000
492	A	684	HOH	0	-0.057	-0.051	15.246	-0.011	-0.011	0.000	0.000	0.000	0.000
493	A	685	HOH	0	-0.033	-0.028	29.100	0.014	0.014	0.000	0.000	0.000	0.000
494	A	686	HOH	0	0.021	0.004	38.728	-0.004	-0.004	0.000	0.000	0.000	0.000
496	A	688	HOH	0	-0.017	-0.007	40.997	0.001	0.001	0.000	0.000	0.000	0.000
497	A	689	HOH	0	-0.030	-0.026	39.296	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	690	HOH	0	-0.029	-0.029	26.658	-0.007	-0.007	0.000	0.000	0.000	0.000
499	A	691	HOH	0	-0.002	-0.004	21.244	0.001	0.001	0.000	0.000	0.000	0.000
500	A	692	HOH	0	-0.026	-0.028	29.763	0.012	0.012	0.000	0.000	0.000	0.000
501	A	693	HOH	0	-0.041	-0.039	18.084	0.016	0.016	0.000	0.000	0.000	0.000
502	A	694	HOH	0	-0.004	-0.009	15.954	-0.017	-0.017	0.000	0.000	0.000	0.000
503	A	695	HOH	0	-0.006	-0.007	25.138	-0.003	-0.003	0.000	0.000	0.000	0.000
504	A	696	HOH	0	-0.015	-0.003	22.508	0.007	0.007	0.000	0.000	0.000	0.000
505	A	697	HOH	0	-0.020	-0.020	12.790	0.036	0.036	0.000	0.000	0.000	0.000
507	A	699	HOH	0	0.010	0.001	21.083	-0.019	-0.019	0.000	0.000	0.000	0.000
508	A	700	HOH	0	-0.036	-0.021	35.977	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	701	HOH	0	-0.006	-0.015	26.346	0.004	0.004	0.000	0.000	0.000	0.000
510	A	702	HOH	0	-0.025	-0.026	23.422	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	703	HOH	0	-0.016	-0.015	39.337	-0.004	-0.004	0.000	0.000	0.000	0.000
513	A	705	HOH	0	0.040	0.033	39.574	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	706	HOH	0	0.027	0.009	33.622	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	707	HOH	0	-0.033	-0.031	16.391	0.005	0.005	0.000	0.000	0.000	0.000
516	A	708	HOH	0	-0.038	-0.033	43.103	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	709	HOH	0	-0.003	-0.003	37.299	-0.006	-0.006	0.000	0.000	0.000	0.000
518	A	710	HOH	0	0.003	0.007	21.281	0.015	0.015	0.000	0.000	0.000	0.000
519	A	711	HOH	0	0.011	-0.003	15.413	-0.013	-0.013	0.000	0.000	0.000	0.000
520	A	712	HOH	0	-0.017	-0.013	10.380	-0.047	-0.047	0.000	0.000	0.000	0.000
521	A	713	HOH	0	-0.049	-0.040	22.128	-0.019	-0.019	0.000	0.000	0.000	0.000
522	A	714	HOH	0	-0.021	-0.017	37.840	-0.005	-0.005	0.000	0.000	0.000	0.000
523	A	715	HOH	0	0.040	0.026	25.023	-0.013	-0.013	0.000	0.000	0.000	0.000
524	A	716	HOH	0	-0.021	-0.030	26.487	-0.011	-0.011	0.000	0.000	0.000	0.000
525	A	717	HOH	0	-0.010	-0.009	12.586	0.013	0.013	0.000	0.000	0.000	0.000
526	A	718	HOH	0	-0.016	-0.015	21.831	0.001	0.001	0.000	0.000	0.000	0.000
527	A	719	HOH	0	-0.003	-0.004	10.410	0.051	0.051	0.000	0.000	0.000	0.000
528	A	720	HOH	0	0.017	0.013	23.226	0.004	0.004	0.000	0.000	0.000	0.000
529	A	721	HOH	0	-0.059	-0.046	23.279	0.004	0.004	0.000	0.000	0.000	0.000
531	A	723	HOH	0	0.018	0.015	43.202	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	724	HOH	0	0.001	-0.002	7.897	0.069	0.069	0.000	0.000	0.000	0.000
533	A	725	HOH	0	-0.008	-0.015	17.553	0.013	0.013	0.000	0.000	0.000	0.000
534	A	726	HOH	0	-0.005	-0.008	20.200	0.004	0.004	0.000	0.000	0.000	0.000
535	A	727	HOH	0	0.003	-0.002	39.656	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	728	HOH	0	0.019	0.017	22.145	0.006	0.006	0.000	0.000	0.000	0.000
537	A	729	HOH	0	-0.002	0.000	27.931	-0.006	-0.006	0.000	0.000	0.000	0.000
538	A	730	HOH	0	-0.010	0.000	35.224	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	731	HOH	0	-0.022	-0.011	31.359	-0.010	-0.010	0.000	0.000	0.000	0.000
540	A	732	HOH	0	-0.030	-0.025	17.600	0.011	0.011	0.000	0.000	0.000	0.000
541	A	733	HOH	0	0.000	0.002	18.114	0.033	0.033	0.000	0.000	0.000	0.000
542	A	734	HOH	0	-0.025	-0.016	24.224	0.008	0.008	0.000	0.000	0.000	0.000
543	A	735	HOH	0	0.005	-0.003	18.951	0.018	0.018	0.000	0.000	0.000	0.000
544	A	736	HOH	0	0.010	0.001	27.707	0.003	0.003	0.000	0.000	0.000	0.000
545	A	737	HOH	0	-0.019	-0.019	29.410	0.008	0.008	0.000	0.000	0.000	0.000
546	A	738	HOH	0	-0.006	-0.003	16.792	0.018	0.018	0.000	0.000	0.000	0.000
547	A	739	HOH	0	-0.064	-0.040	12.959	-0.011	-0.011	0.000	0.000	0.000	0.000
548	A	740	HOH	0	-0.001	-0.003	42.669	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	741	HOH	0	-0.019	-0.011	25.299	0.013	0.013	0.000	0.000	0.000	0.000
550	A	742	HOH	0	-0.002	-0.011	30.372	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	743	HOH	0	0.007	0.001	27.744	0.013	0.013	0.000	0.000	0.000	0.000
552	A	744	HOH	0	-0.027	-0.023	28.023	-0.005	-0.005	0.000	0.000	0.000	0.000
553	A	745	HOH	0	0.004	0.008	32.942	-0.006	-0.006	0.000	0.000	0.000	0.000
554	A	746	HOH	0	0.015	0.000	38.532	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	747	HOH	0	0.006	0.003	39.139	-0.005	-0.005	0.000	0.000	0.000	0.000
556	A	748	HOH	0	0.005	0.000	9.800	-0.033	-0.033	0.000	0.000	0.000	0.000
557	A	749	HOH	0	-0.013	-0.010	25.957	0.004	0.004	0.000	0.000	0.000	0.000
558	A	750	HOH	0	0.020	0.008	22.539	0.001	0.001	0.000	0.000	0.000	0.000
559	A	751	HOH	0	0.018	-0.008	22.262	0.011	0.011	0.000	0.000	0.000	0.000
560	A	752	HOH	0	0.035	0.021	15.103	0.033	0.033	0.000	0.000	0.000	0.000
561	A	753	HOH	0	0.029	0.019	9.364	0.009	0.009	0.000	0.000	0.000	0.000
562	A	754	HOH	0	-0.013	-0.010	40.785	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	755	HOH	0	0.002	0.002	39.278	-0.004	-0.004	0.000	0.000	0.000	0.000
564	A	756	HOH	0	-0.016	-0.019	18.433	0.024	0.024	0.000	0.000	0.000	0.000
565	A	757	HOH	0	-0.015	-0.021	34.258	0.001	0.001	0.000	0.000	0.000	0.000
566	A	758	HOH	0	0.016	0.005	9.188	0.024	0.024	0.000	0.000	0.000	0.000
567	A	759	HOH	0	-0.016	-0.011	17.451	0.011	0.011	0.000	0.000	0.000	0.000
568	A	760	HOH	0	-0.001	-0.004	34.918	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	761	HOH	0	0.006	-0.005	9.812	0.068	0.068	0.000	0.000	0.000	0.000
570	A	762	HOH	0	-0.014	-0.014	36.828	-0.004	-0.004	0.000	0.000	0.000	0.000
571	A	763	HOH	0	-0.013	-0.010	45.270	-0.003	-0.003	0.000	0.000	0.000	0.000
572	A	764	HOH	0	0.011	0.007	43.803	0.000	0.000	0.000	0.000	0.000	0.000
573	A	765	HOH	0	0.029	0.019	43.430	0.003	0.003	0.000	0.000	0.000	0.000
574	A	766	HOH	0	0.030	0.028	13.220	-0.008	-0.008	0.000	0.000	0.000	0.000
575	A	767	HOH	0	-0.010	-0.007	11.758	0.001	0.001	0.000	0.000	0.000	0.000
576	A	768	HOH	0	-0.027	-0.021	13.352	0.026	0.026	0.000	0.000	0.000	0.000
577	A	769	HOH	0	0.017	0.008	29.270	0.012	0.012	0.000	0.000	0.000	0.000
578	A	770	HOH	0	0.003	-0.004	28.738	-0.013	-0.013	0.000	0.000	0.000	0.000
579	A	771	HOH	0	0.014	0.008	46.834	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	772	HOH	0	-0.045	-0.033	27.731	-0.004	-0.004	0.000	0.000	0.000	0.000
581	A	773	HOH	0	0.001	-0.010	40.418	0.001	0.001	0.000	0.000	0.000	0.000
582	A	774	HOH	0	0.026	0.010	24.779	0.006	0.006	0.000	0.000	0.000	0.000
583	A	775	HOH	0	-0.006	-0.004	48.417	0.002	0.002	0.000	0.000	0.000	0.000
584	A	776	HOH	0	-0.007	-0.012	28.065	0.008	0.008	0.000	0.000	0.000	0.000
585	A	777	HOH	0	-0.023	-0.024	5.614	-0.110	-0.110	0.000	0.000	0.000	0.000
586	A	778	HOH	0	-0.063	-0.040	45.092	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	779	HOH	0	-0.020	-0.017	25.550	-0.009	-0.009	0.000	0.000	0.000	0.000
588	A	780	HOH	0	-0.020	-0.024	30.925	-0.003	-0.003	0.000	0.000	0.000	0.000
589	A	781	HOH	0	0.037	0.028	8.411	0.056	0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #308(A:402:K36)