FMO DATABASE

FMODB ID: Q1V4Y

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	OptHLSolv
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	-5653802.999599
FMO2-HF: Nuclear repulsion	5509485.952087
FMO2-HF: Total energy	-144317.047512
FMO2-MP2: Total energy	-144718.810831

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.
-119.263791	-85.734223	63.240989	-30.438117	-66.332440	0.035117

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.
-165.507	-130.46	99.236	-49.992	-84.29	-0.096

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 : -0.103 / q_NPA : -0.093

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	-0.072	-0.024	3.372	-1.057	-0.480	0.005	-0.127	-0.456	0.000
33	A	28	ASN	0	-0.028	-0.018	5.093	-1.097	-1.018	-0.001	-0.003	-0.075	0.000
46	A	41	HIS	0	-0.024	-0.015	1.975	-3.026	0.336	4.708	-3.102	-4.967	0.002
47	A	42	VAL	0	0.046	0.020	4.607	0.233	0.407	-0.001	-0.012	-0.161	0.000
49	A	44	CYS	0	-0.083	-0.018	3.784	-0.187	-0.024	0.002	-0.024	-0.141	0.000
54	A	49	MET	0	-0.031	-0.008	2.360	-1.897	-0.478	2.248	-0.571	-3.096	0.000
55	A	50	LEU	0	0.026	0.027	3.582	-1.360	-0.883	0.018	-0.120	-0.374	-0.001
57	A	52	PRO	0	0.000	0.037	3.775	0.153	0.318	0.001	-0.023	-0.143	0.000
59	A	54	TYR	0	0.029	-0.041	3.126	-0.577	0.122	0.076	-0.221	-0.554	0.000
145	A	140	PHE	0	-0.022	0.003	2.701	-3.737	-2.238	1.422	-0.944	-1.977	0.011
146	A	141	LEU	0	0.081	0.063	2.885	-7.056	-4.657	0.447	-1.021	-1.824	-0.005
147	A	142	ASN	0	0.096	0.047	2.217	-2.019	4.158	2.546	-3.064	-5.659	-0.018
148	A	143	GLY	0	0.033	0.036	2.400	-0.102	0.089	0.939	0.265	-1.394	0.004
149	A	144	SER	0	0.015	0.012	2.548	0.089	1.896	0.885	-0.699	-1.994	0.001
151	A	146	GLY	0	0.044	-0.006	3.502	-2.352	-1.073	0.004	-0.301	-0.982	0.002
168	A	163	HIS	0	-0.002	0.001	1.762	-19.539	-23.469	12.067	-4.086	-4.051	0.045
169	A	164	HIS	0	-0.009	-0.005	3.464	-2.630	-1.746	0.008	-0.247	-0.646	0.000
170	A	165	MET	0	-0.014	-0.013	2.048	-18.907	-14.046	11.013	-5.686	-10.188	-0.012
171	A	166	GLU	-1	-0.700	-0.783	1.935	-24.421	-23.053	14.053	-4.510	-10.910	-0.013
172	A	167	LEU	0	0.006	0.019	2.446	-9.664	-7.390	1.344	-1.248	-2.371	-0.018
173	A	168	PRO	0	-0.012	0.001	4.831	-1.255	-1.069	-0.001	-0.008	-0.177	0.000
177	A	172	HIS	0	-0.055	-0.024	2.843	-1.324	0.713	0.465	-0.856	-1.646	0.008
186	A	181	PHE	0	0.044	0.004	4.339	0.049	0.156	-0.001	-0.006	-0.101	0.000
192	A	187	ASP	-1	-0.689	-0.787	2.480	-2.610	-1.745	0.992	-0.485	-1.372	0.003
193	A	188	ARG	1	0.807	0.877	2.538	0.015	0.764	2.554	-0.418	-2.886	-0.011
194	A	189	GLN	0	0.062	0.050	1.968	-12.705	-9.418	7.393	-3.130	-7.549	-0.032
195	A	190	THR	0	-0.013	-0.015	3.283	0.712	0.951	0.059	0.211	-0.509	0.000
197	A	192	GLN	0	0.057	0.038	4.400	0.822	0.955	-0.001	-0.003	-0.128	0.000
325	A	517	HOH	0	0.013	0.008	1.763	-10.806	-14.738	10.434	-4.058	-2.444	-0.040
337	A	529	HOH	0	-0.049	-0.060	1.967	-0.706	0.544	2.289	-1.830	-1.709	-0.014
345	A	537	HOH	0	-0.037	-0.028	3.306	-1.310	-0.448	0.035	-0.469	-0.429	-0.004
377	A	569	HOH	0	-0.005	-0.013	2.467	-0.850	0.594	1.301	-1.208	-1.536	-0.014
381	A	573	HOH	0	-0.002	-0.003	4.542	-0.441	-0.360	-0.001	-0.003	-0.077	0.000
385	A	577	HOH	0	-0.009	0.003	4.301	0.563	0.612	-0.001	-0.008	-0.040	0.000
396	A	588	HOH	0	-0.041	-0.042	1.834	-11.825	-12.791	9.695	-4.491	-4.239	0.011
411	A	603	HOH	0	-0.031	-0.040	4.798	-0.132	-0.092	-0.001	-0.001	-0.038	0.000
469	A	661	HOH	0	-0.048	-0.038	4.241	0.300	0.342	-0.001	-0.002	-0.038	0.000
489	A	681	HOH	0	-0.021	-0.023	2.565	-5.252	-2.458	1.307	-1.842	-2.259	-0.012
495	A	687	HOH	0	-0.056	-0.048	2.660	-2.360	-0.836	0.753	-1.025	-1.251	-0.010
506	A	698	HOH	0	0.000	-0.006	3.428	1.330	1.476	0.000	-0.047	-0.100	0.000
512	A	704	HOH	0	0.034	0.017	1.783	-13.471	-16.494	9.566	-3.724	-2.819	0.027
530	A	722	HOH	0	-0.048	-0.051	2.531	-2.198	-0.989	0.616	-0.845	-0.980	-0.006
1	A	-4	GLY	0	-0.008	-0.005	33.887	-0.009	-0.009	0.000	0.000	0.000	0.000
2	A	-3	SER	0	-0.025	-0.025	28.820	0.007	0.007	0.000	0.000	0.000	0.000
3	A	-2	GLY	0	0.038	0.041	29.244	0.026	0.026	0.000	0.000	0.000	0.000
4	A	-1	GLY	0	0.034	0.036	31.533	-0.018	-0.018	0.000	0.000	0.000	0.000
5	A	0	GLY	0	0.065	0.032	31.986	0.019	0.019	0.000	0.000	0.000	0.000
6	A	1	SER	0	-0.069	-0.032	30.942	0.001	0.001	0.000	0.000	0.000	0.000
7	A	2	GLY	0	0.110	0.045	27.348	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	3	PHE	0	-0.019	0.026	24.597	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.978	0.990	22.713	-0.455	-0.455	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.830	0.930	15.329	-1.249	-1.249	0.000	0.000	0.000	0.000
11	A	6	MET	0	-0.051	-0.005	20.517	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	7	ALA	0	0.031	0.016	17.526	0.025	0.025	0.000	0.000	0.000	0.000
13	A	8	PHE	0	-0.036	-0.028	19.506	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	9	PRO	0	0.000	-0.011	20.002	0.083	0.083	0.000	0.000	0.000	0.000
15	A	10	SER	0	0.028	-0.010	17.650	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.026	0.028	19.039	0.034	0.034	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.872	0.915	20.902	-0.646	-0.646	0.000	0.000	0.000	0.000
18	A	13	VAL	0	0.058	0.043	15.148	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	14	GLU	-1	-0.827	-0.901	16.302	1.118	1.118	0.000	0.000	0.000	0.000
20	A	15	GLY	0	-0.080	-0.025	17.163	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	16	CYS	0	-0.044	-0.017	16.733	-0.102	-0.102	0.000	0.000	0.000	0.000
22	A	17	MET	0	-0.020	0.023	10.634	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	18	VAL	0	-0.014	0.004	12.665	-0.147	-0.147	0.000	0.000	0.000	0.000
24	A	19	GLN	0	0.026	0.011	9.342	0.279	0.279	0.000	0.000	0.000	0.000
25	A	20	VAL	0	0.002	-0.006	9.173	-0.172	-0.172	0.000	0.000	0.000	0.000
26	A	21	THR	0	0.002	-0.023	8.637	0.060	0.060	0.000	0.000	0.000	0.000
27	A	22	CYS	0	-0.080	-0.020	10.057	-0.115	-0.115	0.000	0.000	0.000	0.000
28	A	23	GLY	0	0.036	0.038	11.048	0.030	0.030	0.000	0.000	0.000	0.000
29	A	24	THR	0	0.010	0.001	10.726	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.046	0.006	5.898	0.318	0.318	0.000	0.000	0.000	0.000
31	A	26	THR	0	0.008	0.005	6.114	-0.192	-0.192	0.000	0.000	0.000	0.000
34	A	29	GLY	0	0.025	0.004	7.762	-0.168	-0.168	0.000	0.000	0.000	0.000
35	A	30	LEU	0	0.001	0.002	10.815	0.095	0.095	0.000	0.000	0.000	0.000
36	A	31	TRP	0	-0.027	-0.012	13.868	-0.124	-0.124	0.000	0.000	0.000	0.000
37	A	32	LEU	0	0.001	-0.002	17.110	0.019	0.019	0.000	0.000	0.000	0.000
38	A	33	ASP	-1	-0.785	-0.873	20.210	0.405	0.405	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.818	-0.890	22.292	0.344	0.344	0.000	0.000	0.000	0.000
40	A	35	VAL	0	-0.030	-0.019	18.114	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	36	VAL	0	-0.006	-0.001	13.384	0.075	0.075	0.000	0.000	0.000	0.000
42	A	37	TYR	0	-0.005	-0.008	14.055	-0.115	-0.115	0.000	0.000	0.000	0.000
43	A	38	CYS	0	0.018	0.003	8.948	0.227	0.227	0.000	0.000	0.000	0.000
44	A	39	PRO	0	0.042	0.020	5.668	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	40	ARG	1	0.851	0.922	6.086	0.868	0.868	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.015	-0.008	7.609	0.198	0.198	0.000	0.000	0.000	0.000
50	A	45	THR	0	0.069	0.048	6.668	0.291	0.291	0.000	0.000	0.000	0.000
51	A	46	SER	0	0.015	0.000	6.266	-0.291	-0.291	0.000	0.000	0.000	0.000
52	A	47	GLU	-1	-0.692	-0.772	6.497	-0.796	-0.796	0.000	0.000	0.000	0.000
53	A	48	ASP	-1	-0.751	-0.823	6.862	-0.776	-0.776	0.000	0.000	0.000	0.000
56	A	51	ASN	0	-0.029	0.009	6.310	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	53	ASN	0	0.001	0.005	6.875	0.040	0.040	0.000	0.000	0.000	0.000
60	A	55	GLU	-1	-0.745	-0.816	9.699	-0.128	-0.128	0.000	0.000	0.000	0.000
61	A	56	ASP	-1	-0.770	-0.831	12.971	-0.321	-0.321	0.000	0.000	0.000	0.000
62	A	57	LEU	0	-0.095	-0.043	8.055	0.048	0.048	0.000	0.000	0.000	0.000
63	A	58	LEU	0	0.037	0.013	12.090	0.069	0.069	0.000	0.000	0.000	0.000
64	A	59	ILE	0	-0.012	0.016	13.430	0.063	0.063	0.000	0.000	0.000	0.000
65	A	60	ARG	1	0.834	0.923	15.028	0.343	0.343	0.000	0.000	0.000	0.000
66	A	61	LYS	1	0.839	0.955	11.826	0.155	0.155	0.000	0.000	0.000	0.000
67	A	62	SER	0	0.033	0.005	16.374	0.001	0.001	0.000	0.000	0.000	0.000
68	A	63	ASN	0	0.005	-0.002	18.247	0.014	0.014	0.000	0.000	0.000	0.000
69	A	64	HIS	0	0.011	0.003	19.091	0.033	0.033	0.000	0.000	0.000	0.000
70	A	65	ASN	0	-0.015	-0.003	15.833	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	66	PHE	0	0.027	0.032	12.307	0.016	0.016	0.000	0.000	0.000	0.000
72	A	67	LEU	0	0.005	0.019	14.106	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	68	VAL	0	0.023	0.006	13.372	0.073	0.073	0.000	0.000	0.000	0.000
74	A	69	GLN	0	-0.008	0.004	14.104	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	70	ALA	0	0.061	0.034	14.746	0.119	0.119	0.000	0.000	0.000	0.000
76	A	71	GLY	0	0.014	0.008	16.429	-0.071	-0.071	0.000	0.000	0.000	0.000
77	A	72	ASN	0	-0.025	-0.021	17.481	0.025	0.025	0.000	0.000	0.000	0.000
78	A	73	VAL	0	-0.009	0.003	20.099	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	74	GLN	0	0.000	-0.001	18.764	0.031	0.031	0.000	0.000	0.000	0.000
80	A	75	LEU	0	0.007	0.014	17.842	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	76	ARG	1	0.916	0.969	19.256	-0.212	-0.212	0.000	0.000	0.000	0.000
82	A	77	VAL	0	0.013	0.015	17.117	0.006	0.006	0.000	0.000	0.000	0.000
83	A	78	ILE	0	-0.055	-0.027	20.482	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	79	GLY	0	0.010	0.012	21.627	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	80	HIS	0	-0.002	0.011	16.258	0.003	0.003	0.000	0.000	0.000	0.000
86	A	81	SER	0	-0.011	0.013	16.757	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	82	MET	0	0.040	0.053	11.125	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	83	GLN	0	-0.012	0.003	13.494	0.036	0.036	0.000	0.000	0.000	0.000
89	A	84	ASN	0	-0.028	-0.003	12.431	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	85	CYS	0	-0.065	-0.023	7.347	-0.162	-0.162	0.000	0.000	0.000	0.000
91	A	86	VAL	0	0.008	0.006	8.216	-0.128	-0.128	0.000	0.000	0.000	0.000
92	A	87	LEU	0	-0.041	-0.020	10.643	-0.062	-0.062	0.000	0.000	0.000	0.000
93	A	88	LYS	1	0.883	0.937	12.292	-0.137	-0.137	0.000	0.000	0.000	0.000
94	A	89	LEU	0	-0.003	-0.009	13.511	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	90	LYS	1	0.900	0.971	17.467	-0.223	-0.223	0.000	0.000	0.000	0.000
96	A	91	VAL	0	0.031	0.011	18.587	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	92	ASP	-1	-0.807	-0.862	21.589	0.276	0.276	0.000	0.000	0.000	0.000
98	A	93	THR	0	-0.011	-0.007	22.972	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	94	ALA	0	0.006	0.004	23.148	0.026	0.026	0.000	0.000	0.000	0.000
100	A	95	ASN	0	0.009	-0.008	19.863	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	96	PRO	0	-0.014	0.002	23.001	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	97	LYS	1	0.905	0.957	22.139	-0.656	-0.656	0.000	0.000	0.000	0.000
103	A	98	THR	0	0.008	0.018	22.258	0.075	0.075	0.000	0.000	0.000	0.000
104	A	99	PRO	0	-0.011	0.012	21.523	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	100	LYS	1	0.955	0.985	24.504	-0.429	-0.429	0.000	0.000	0.000	0.000
106	A	101	TYR	0	-0.039	-0.014	21.567	0.058	0.058	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.936	0.957	22.683	-0.558	-0.558	0.000	0.000	0.000	0.000
108	A	103	PHE	0	0.003	0.018	18.339	0.103	0.103	0.000	0.000	0.000	0.000
109	A	104	VAL	0	-0.009	0.004	19.594	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	105	ARG	1	0.848	0.921	14.092	-0.442	-0.442	0.000	0.000	0.000	0.000
111	A	106	ILE	0	-0.037	-0.009	15.659	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	107	GLN	0	0.021	-0.001	19.289	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	108	PRO	0	0.007	0.005	18.637	0.091	0.091	0.000	0.000	0.000	0.000
114	A	109	GLY	0	-0.006	-0.009	18.936	-0.093	-0.093	0.000	0.000	0.000	0.000
115	A	110	GLN	0	-0.013	-0.006	19.941	0.014	0.014	0.000	0.000	0.000	0.000
116	A	111	THR	0	-0.011	-0.016	17.562	0.117	0.117	0.000	0.000	0.000	0.000
117	A	112	PHE	0	-0.018	-0.008	11.711	-0.095	-0.095	0.000	0.000	0.000	0.000
118	A	113	SER	0	-0.006	-0.003	15.592	0.036	0.036	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.034	0.024	9.087	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	115	LEU	0	-0.019	0.004	12.483	-0.218	-0.218	0.000	0.000	0.000	0.000
121	A	116	ALA	0	0.047	0.037	8.799	0.319	0.319	0.000	0.000	0.000	0.000
122	A	117	CYS	0	-0.031	-0.005	8.470	-0.978	-0.978	0.000	0.000	0.000	0.000
123	A	118	TYR	0	0.026	0.012	5.162	1.576	1.576	0.000	0.000	0.000	0.000
124	A	119	ASN	0	0.016	0.007	7.335	-0.387	-0.387	0.000	0.000	0.000	0.000
125	A	120	GLY	0	0.024	0.015	8.997	-0.292	-0.292	0.000	0.000	0.000	0.000
126	A	121	SER	0	-0.064	-0.025	11.000	-0.237	-0.237	0.000	0.000	0.000	0.000
127	A	122	PRO	0	0.010	-0.019	11.735	0.318	0.318	0.000	0.000	0.000	0.000
128	A	123	SER	0	-0.025	0.011	11.147	-0.127	-0.127	0.000	0.000	0.000	0.000
129	A	124	GLY	0	0.036	0.006	12.844	-0.287	-0.287	0.000	0.000	0.000	0.000
130	A	125	VAL	0	-0.040	-0.017	13.109	0.312	0.312	0.000	0.000	0.000	0.000
131	A	126	TYR	0	-0.006	-0.003	7.731	-0.213	-0.213	0.000	0.000	0.000	0.000
132	A	127	GLN	0	0.014	0.022	14.156	0.093	0.093	0.000	0.000	0.000	0.000
133	A	128	CYS	0	-0.024	0.010	11.296	0.200	0.200	0.000	0.000	0.000	0.000
134	A	129	ALA	0	0.021	0.011	13.985	-0.179	-0.179	0.000	0.000	0.000	0.000
135	A	130	MET	0	0.007	0.031	12.988	0.211	0.211	0.000	0.000	0.000	0.000
136	A	131	ARG	1	0.751	0.859	13.743	-0.961	-0.961	0.000	0.000	0.000	0.000
137	A	132	PRO	0	0.034	0.023	16.206	0.016	0.016	0.000	0.000	0.000	0.000
138	A	133	ASN	0	-0.017	0.029	14.583	0.144	0.144	0.000	0.000	0.000	0.000
139	A	134	PHE	0	-0.018	-0.013	13.975	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	135	THR	0	-0.002	0.011	10.464	0.132	0.132	0.000	0.000	0.000	0.000
141	A	136	ILE	0	0.006	-0.006	8.043	-0.289	-0.289	0.000	0.000	0.000	0.000
142	A	137	LYS	1	0.887	0.934	8.834	-0.190	-0.190	0.000	0.000	0.000	0.000
143	A	138	GLY	0	0.042	0.021	7.359	-0.409	-0.409	0.000	0.000	0.000	0.000
144	A	139	SER	0	-0.004	-0.004	6.634	-1.045	-1.045	0.000	0.000	0.000	0.000
152	A	147	SER	0	-0.061	-0.015	6.431	-0.897	-0.897	0.000	0.000	0.000	0.000
153	A	148	VAL	0	0.010	-0.007	8.472	0.065	0.065	0.000	0.000	0.000	0.000
154	A	149	GLY	0	-0.036	-0.032	11.354	0.163	0.163	0.000	0.000	0.000	0.000
155	A	150	PHE	0	-0.034	-0.034	13.444	-0.288	-0.288	0.000	0.000	0.000	0.000
156	A	151	ASN	0	0.042	0.010	17.168	0.019	0.019	0.000	0.000	0.000	0.000
157	A	152	ILE	0	-0.017	-0.001	20.551	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	153	ASP	-1	-0.794	-0.826	23.687	0.614	0.614	0.000	0.000	0.000	0.000
159	A	154	TYR	0	-0.038	-0.010	27.225	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	155	ASP	-1	-0.798	-0.863	28.131	0.482	0.482	0.000	0.000	0.000	0.000
161	A	156	CYS	0	-0.017	0.008	25.160	0.004	0.004	0.000	0.000	0.000	0.000
162	A	157	VAL	0	-0.012	0.007	19.635	0.018	0.018	0.000	0.000	0.000	0.000
163	A	158	SER	0	-0.007	-0.004	21.353	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	159	PHE	0	0.038	0.007	15.996	0.092	0.092	0.000	0.000	0.000	0.000
165	A	160	CYS	0	0.031	0.019	15.343	-0.110	-0.110	0.000	0.000	0.000	0.000
166	A	161	TYR	0	-0.030	-0.002	6.520	-0.766	-0.766	0.000	0.000	0.000	0.000
167	A	162	MET	0	0.013	0.037	8.513	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	169	THR	0	-0.045	-0.032	5.759	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	170	GLY	0	0.012	0.026	5.895	0.193	0.193	0.000	0.000	0.000	0.000
176	A	171	VAL	0	-0.022	0.013	6.357	1.071	1.071	0.000	0.000	0.000	0.000
178	A	173	ALA	0	0.033	0.009	5.955	-1.939	-1.939	0.000	0.000	0.000	0.000
179	A	174	GLY	0	0.028	-0.006	6.499	0.919	0.919	0.000	0.000	0.000	0.000
180	A	175	THR	0	-0.008	0.007	7.841	-0.455	-0.455	0.000	0.000	0.000	0.000
181	A	176	ASP	-1	-0.709	-0.824	10.391	0.870	0.870	0.000	0.000	0.000	0.000
182	A	177	LEU	0	-0.014	-0.015	12.799	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	178	GLU	-1	-0.813	-0.834	15.089	0.258	0.258	0.000	0.000	0.000	0.000
184	A	179	GLY	0	0.017	0.007	11.164	-0.120	-0.120	0.000	0.000	0.000	0.000
185	A	180	ASN	0	0.001	-0.003	10.877	-0.254	-0.254	0.000	0.000	0.000	0.000
187	A	182	TYR	0	-0.058	-0.010	10.438	-0.183	-0.183	0.000	0.000	0.000	0.000
188	A	183	GLY	0	0.054	0.020	11.336	0.128	0.128	0.000	0.000	0.000	0.000
189	A	184	PRO	0	-0.031	0.003	11.905	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	185	PHE	0	-0.022	-0.002	7.021	-0.119	-0.119	0.000	0.000	0.000	0.000
191	A	186	VAL	0	0.035	0.019	5.364	0.046	0.046	0.000	0.000	0.000	0.000
196	A	191	ALA	0	0.026	0.019	5.876	-0.107	-0.107	0.000	0.000	0.000	0.000
198	A	193	ALA	0	0.027	0.025	8.437	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	194	ALA	0	0.018	0.017	11.227	0.116	0.116	0.000	0.000	0.000	0.000
200	A	195	GLY	0	0.005	0.014	12.990	-0.132	-0.132	0.000	0.000	0.000	0.000
201	A	196	THR	0	-0.010	-0.018	16.336	0.042	0.042	0.000	0.000	0.000	0.000
202	A	197	ASP	-1	-0.760	-0.836	16.882	0.610	0.610	0.000	0.000	0.000	0.000
203	A	198	THR	0	-0.027	-0.037	18.754	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	199	THR	0	-0.027	-0.017	20.587	0.092	0.092	0.000	0.000	0.000	0.000
205	A	200	ILE	0	-0.051	-0.018	18.856	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	201	THR	0	0.003	-0.036	23.267	0.009	0.009	0.000	0.000	0.000	0.000
207	A	202	VAL	0	0.023	0.008	25.939	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	203	ASN	0	0.007	-0.002	21.408	-0.044	-0.044	0.000	0.000	0.000	0.000
209	A	204	VAL	0	-0.002	0.018	25.000	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	205	LEU	0	-0.005	-0.003	26.768	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	206	ALA	0	0.012	0.013	27.216	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	207	TRP	0	-0.020	-0.015	25.837	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	208	LEU	0	0.024	0.009	28.054	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	209	TYR	0	-0.012	-0.029	31.288	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	210	ALA	0	0.026	0.015	29.401	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	211	ALA	0	-0.012	-0.004	31.346	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	212	VAL	0	-0.007	0.003	32.618	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	213	ILE	0	-0.035	-0.005	33.428	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	214	ASN	0	-0.082	-0.016	31.644	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	215	GLY	0	0.022	0.017	35.262	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	216	ASP	-1	-0.791	-0.871	34.660	0.153	0.153	0.000	0.000	0.000	0.000
222	A	217	ARG	1	0.894	0.916	36.308	-0.145	-0.145	0.000	0.000	0.000	0.000
223	A	218	TRP	0	-0.063	-0.024	32.907	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	219	PHE	0	0.041	0.036	34.298	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	220	LEU	0	-0.016	0.019	37.133	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	221	ASN	0	-0.001	0.009	39.582	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	222	ARG	1	0.940	0.967	42.334	-0.079	-0.079	0.000	0.000	0.000	0.000
228	A	223	PHE	0	-0.030	-0.003	41.930	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	224	THR	0	0.026	0.021	43.140	0.008	0.008	0.000	0.000	0.000	0.000
230	A	225	THR	0	0.012	-0.007	38.638	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	226	THR	0	0.015	0.024	41.994	0.010	0.010	0.000	0.000	0.000	0.000
232	A	227	LEU	0	0.016	0.006	35.330	0.002	0.002	0.000	0.000	0.000	0.000
233	A	228	ASN	0	-0.022	-0.011	37.381	0.006	0.006	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.730	-0.821	38.215	0.062	0.062	0.000	0.000	0.000	0.000
235	A	230	PHE	0	-0.033	-0.013	31.646	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	231	ASN	0	0.030	0.010	33.108	0.013	0.013	0.000	0.000	0.000	0.000
237	A	232	LEU	0	-0.017	0.011	33.766	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	233	VAL	0	-0.023	-0.009	34.333	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	234	ALA	0	0.015	0.002	30.410	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	235	MET	0	0.022	0.008	29.934	0.002	0.002	0.000	0.000	0.000	0.000
241	A	236	LYS	1	0.946	1.002	29.751	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	237	TYR	0	-0.041	-0.030	29.115	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	238	ASN	0	0.006	0.015	24.439	0.018	0.018	0.000	0.000	0.000	0.000
244	A	239	TYR	0	0.005	0.009	24.962	0.038	0.038	0.000	0.000	0.000	0.000
245	A	240	GLU	-1	-0.748	-0.765	23.700	0.243	0.243	0.000	0.000	0.000	0.000
246	A	241	PRO	0	0.012	0.039	26.632	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	242	LEU	0	-0.006	-0.005	29.153	0.035	0.035	0.000	0.000	0.000	0.000
248	A	243	THR	0	0.034	0.016	30.576	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	244	GLN	0	0.095	0.054	33.084	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	245	ASP	-1	-0.756	-0.829	32.211	0.272	0.272	0.000	0.000	0.000	0.000
251	A	246	HIS	0	-0.034	-0.010	27.240	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.026	-0.013	31.730	0.009	0.009	0.000	0.000	0.000	0.000
253	A	248	ASP	-1	-0.764	-0.848	35.048	0.209	0.209	0.000	0.000	0.000	0.000
254	A	249	ILE	0	-0.028	0.003	29.374	0.007	0.007	0.000	0.000	0.000	0.000
255	A	250	LEU	0	0.003	0.011	30.521	0.019	0.019	0.000	0.000	0.000	0.000
256	A	251	GLY	0	0.030	0.027	33.670	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	252	PRO	0	-0.022	-0.012	34.766	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	253	LEU	0	0.039	0.024	30.813	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	254	SER	0	-0.043	-0.017	35.518	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	255	ALA	0	0.016	0.002	38.233	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	256	GLN	0	-0.007	0.019	35.457	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	257	THR	0	-0.002	-0.010	36.712	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	258	GLY	0	0.016	0.032	39.899	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	259	ILE	0	-0.053	-0.009	38.476	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	260	ALA	0	0.016	0.038	39.421	0.014	0.014	0.000	0.000	0.000	0.000
266	A	261	VAL	0	0.070	0.029	35.334	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	262	LEU	0	-0.019	-0.024	37.116	0.001	0.001	0.000	0.000	0.000	0.000
268	A	263	ASP	-1	-0.805	-0.871	39.289	0.118	0.118	0.000	0.000	0.000	0.000
269	A	264	MET	0	-0.004	0.022	34.160	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	265	CYS	0	-0.051	-0.012	34.886	0.003	0.003	0.000	0.000	0.000	0.000
271	A	266	ALA	0	0.012	0.011	35.965	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	267	SER	0	-0.025	-0.010	36.289	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	268	LEU	0	0.064	0.017	29.896	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	269	LYS	1	0.868	0.930	33.545	-0.093	-0.093	0.000	0.000	0.000	0.000
275	A	270	GLU	-1	-0.853	-0.884	35.557	0.055	0.055	0.000	0.000	0.000	0.000
276	A	271	LEU	0	-0.023	-0.003	31.811	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	272	LEU	0	-0.034	0.001	29.171	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	273	GLN	0	-0.068	-0.020	32.297	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	274	ASN	0	-0.010	0.008	35.418	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	275	GLY	0	-0.010	0.007	31.859	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	276	MET	0	-0.022	-0.014	28.632	0.007	0.007	0.000	0.000	0.000	0.000
282	A	277	ASN	0	0.011	0.014	32.728	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	278	GLY	0	-0.009	-0.002	31.912	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	279	ARG	1	0.857	0.948	32.850	-0.104	-0.104	0.000	0.000	0.000	0.000
285	A	280	THR	0	0.036	0.014	28.953	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	281	ILE	0	0.001	0.007	29.218	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	282	LEU	0	0.008	0.022	28.086	0.019	0.019	0.000	0.000	0.000	0.000
288	A	283	GLY	0	-0.007	0.004	27.223	0.034	0.034	0.000	0.000	0.000	0.000
289	A	284	SER	0	-0.044	0.008	23.675	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	285	ALA	0	0.028	-0.005	25.193	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	286	LEU	0	-0.039	-0.017	20.880	-0.033	-0.033	0.000	0.000	0.000	0.000
292	A	287	LEU	0	0.000	-0.013	24.877	0.026	0.026	0.000	0.000	0.000	0.000
293	A	288	GLU	-1	-0.838	-0.883	20.999	0.502	0.502	0.000	0.000	0.000	0.000
294	A	289	ASP	-1	-0.715	-0.822	19.904	0.555	0.555	0.000	0.000	0.000	0.000
295	A	290	GLU	-1	-0.724	-0.823	15.505	1.333	1.333	0.000	0.000	0.000	0.000
296	A	291	PHE	0	-0.010	0.004	19.751	0.100	0.100	0.000	0.000	0.000	0.000
297	A	292	THR	0	0.006	0.013	22.002	-0.075	-0.075	0.000	0.000	0.000	0.000
298	A	293	PRO	0	0.034	-0.007	24.499	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	294	PHE	0	-0.020	0.003	25.102	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	295	ASP	-1	-0.730	-0.814	22.099	0.786	0.786	0.000	0.000	0.000	0.000
301	A	296	VAL	0	0.045	0.016	25.367	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	297	VAL	0	0.011	0.006	28.156	-0.019	-0.019	0.000	0.000	0.000	0.000
303	A	298	ARG	1	0.876	0.951	21.886	-0.772	-0.772	0.000	0.000	0.000	0.000
304	A	299	GLN	0	-0.025	-0.009	24.035	-0.049	-0.049	0.000	0.000	0.000	0.000
305	A	300	CYS	0	-0.048	0.000	29.026	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	301	SER	0	0.004	-0.002	32.314	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	302	GLY	0	-0.043	-0.006	32.282	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	501	HOH	0	-0.017	-0.024	24.217	0.024	0.024	0.000	0.000	0.000	0.000
310	A	502	HOH	0	-0.043	-0.040	10.917	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	503	HOH	0	-0.002	-0.017	33.372	0.003	0.003	0.000	0.000	0.000	0.000
312	A	504	HOH	0	-0.006	0.000	9.104	-0.031	-0.031	0.000	0.000	0.000	0.000
313	A	505	HOH	0	0.010	-0.002	21.510	-0.044	-0.044	0.000	0.000	0.000	0.000
314	A	506	HOH	0	-0.026	-0.010	12.778	0.001	0.001	0.000	0.000	0.000	0.000
315	A	507	HOH	0	0.037	0.026	26.232	0.006	0.006	0.000	0.000	0.000	0.000
316	A	508	HOH	0	-0.033	-0.044	22.018	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	509	HOH	0	-0.005	-0.032	43.334	0.004	0.004	0.000	0.000	0.000	0.000
318	A	510	HOH	0	-0.041	-0.041	17.077	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	511	HOH	0	-0.013	-0.022	24.957	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	512	HOH	0	-0.011	-0.024	19.081	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	513	HOH	0	-0.026	-0.020	42.245	0.003	0.003	0.000	0.000	0.000	0.000
322	A	514	HOH	0	-0.019	-0.016	18.100	0.060	0.060	0.000	0.000	0.000	0.000
323	A	515	HOH	0	-0.035	-0.027	12.618	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	516	HOH	0	-0.082	-0.063	35.694	0.001	0.001	0.000	0.000	0.000	0.000
326	A	518	HOH	0	-0.051	-0.039	9.314	-0.041	-0.041	0.000	0.000	0.000	0.000
327	A	519	HOH	0	0.000	0.001	40.098	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	520	HOH	0	0.018	0.010	20.597	0.011	0.011	0.000	0.000	0.000	0.000
329	A	521	HOH	0	-0.016	-0.021	18.194	0.011	0.011	0.000	0.000	0.000	0.000
330	A	522	HOH	0	-0.007	-0.016	38.292	0.000	0.000	0.000	0.000	0.000	0.000
331	A	523	HOH	0	-0.006	-0.006	20.178	0.017	0.017	0.000	0.000	0.000	0.000
332	A	524	HOH	0	-0.008	-0.005	7.664	0.055	0.055	0.000	0.000	0.000	0.000
333	A	525	HOH	0	-0.013	-0.020	29.413	0.008	0.008	0.000	0.000	0.000	0.000
334	A	526	HOH	0	-0.006	-0.020	10.078	0.024	0.024	0.000	0.000	0.000	0.000
335	A	527	HOH	0	0.009	0.000	9.312	0.040	0.040	0.000	0.000	0.000	0.000
336	A	528	HOH	0	0.050	0.028	24.480	-0.014	-0.014	0.000	0.000	0.000	0.000
338	A	530	HOH	0	-0.019	-0.023	38.119	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	531	HOH	0	-0.040	-0.050	13.190	0.136	0.136	0.000	0.000	0.000	0.000
340	A	532	HOH	0	-0.009	-0.025	24.836	0.001	0.001	0.000	0.000	0.000	0.000
341	A	533	HOH	0	-0.032	-0.024	12.577	0.009	0.009	0.000	0.000	0.000	0.000
342	A	534	HOH	0	-0.019	-0.040	16.867	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	535	HOH	0	-0.067	-0.064	25.023	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	536	HOH	0	0.002	-0.007	16.019	0.007	0.007	0.000	0.000	0.000	0.000
346	A	538	HOH	0	-0.030	-0.034	14.338	0.060	0.060	0.000	0.000	0.000	0.000
347	A	539	HOH	0	-0.011	-0.014	9.242	0.016	0.016	0.000	0.000	0.000	0.000
348	A	540	HOH	0	-0.021	-0.014	25.417	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	541	HOH	0	-0.027	-0.037	26.935	0.013	0.013	0.000	0.000	0.000	0.000
350	A	542	HOH	0	-0.016	-0.007	19.339	0.053	0.053	0.000	0.000	0.000	0.000
351	A	543	HOH	0	-0.030	-0.026	20.480	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	544	HOH	0	-0.009	-0.013	5.121	-0.213	-0.213	0.000	0.000	0.000	0.000
353	A	545	HOH	0	-0.028	-0.031	25.798	-0.016	-0.016	0.000	0.000	0.000	0.000
354	A	546	HOH	0	-0.011	-0.011	24.917	0.016	0.016	0.000	0.000	0.000	0.000
355	A	547	HOH	0	-0.038	-0.036	16.710	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	548	HOH	0	-0.002	0.002	9.735	-0.017	-0.017	0.000	0.000	0.000	0.000
357	A	549	HOH	0	-0.016	-0.021	27.230	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	550	HOH	0	-0.012	-0.007	30.071	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	551	HOH	0	-0.037	-0.032	12.207	0.057	0.057	0.000	0.000	0.000	0.000
360	A	552	HOH	0	-0.029	-0.036	43.343	0.003	0.003	0.000	0.000	0.000	0.000
361	A	553	HOH	0	-0.012	-0.006	31.581	0.010	0.010	0.000	0.000	0.000	0.000
362	A	554	HOH	0	-0.008	-0.024	24.003	0.009	0.009	0.000	0.000	0.000	0.000
363	A	555	HOH	0	-0.008	-0.007	33.866	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	556	HOH	0	-0.037	-0.027	38.422	0.004	0.004	0.000	0.000	0.000	0.000
365	A	557	HOH	0	-0.027	-0.022	25.066	0.006	0.006	0.000	0.000	0.000	0.000
366	A	558	HOH	0	-0.009	-0.006	12.426	0.033	0.033	0.000	0.000	0.000	0.000
367	A	559	HOH	0	0.040	0.014	32.833	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	560	HOH	0	-0.008	-0.010	22.979	0.015	0.015	0.000	0.000	0.000	0.000
369	A	561	HOH	0	-0.046	-0.044	17.265	0.003	0.003	0.000	0.000	0.000	0.000
370	A	562	HOH	0	0.003	-0.009	42.983	0.001	0.001	0.000	0.000	0.000	0.000
371	A	563	HOH	0	-0.020	-0.025	26.547	0.002	0.002	0.000	0.000	0.000	0.000
372	A	564	HOH	0	-0.013	-0.018	39.798	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	565	HOH	0	-0.015	-0.027	20.457	-0.014	-0.014	0.000	0.000	0.000	0.000
374	A	566	HOH	0	-0.012	-0.011	13.141	-0.029	-0.029	0.000	0.000	0.000	0.000
375	A	567	HOH	0	-0.031	-0.031	15.519	0.019	0.019	0.000	0.000	0.000	0.000
376	A	568	HOH	0	0.003	-0.002	27.119	-0.008	-0.008	0.000	0.000	0.000	0.000
378	A	570	HOH	0	-0.033	-0.032	5.932	-0.435	-0.435	0.000	0.000	0.000	0.000
379	A	571	HOH	0	-0.005	-0.006	23.545	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	572	HOH	0	-0.010	-0.027	11.011	0.082	0.082	0.000	0.000	0.000	0.000
382	A	574	HOH	0	-0.025	-0.032	21.333	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	575	HOH	0	-0.059	-0.045	33.878	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	576	HOH	0	-0.024	-0.039	9.153	-0.023	-0.023	0.000	0.000	0.000	0.000
386	A	578	HOH	0	0.004	-0.026	17.602	0.025	0.025	0.000	0.000	0.000	0.000
387	A	579	HOH	0	0.008	0.003	21.298	0.004	0.004	0.000	0.000	0.000	0.000
388	A	580	HOH	0	-0.004	-0.010	36.579	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	581	HOH	0	-0.023	-0.033	10.468	0.218	0.218	0.000	0.000	0.000	0.000
390	A	582	HOH	0	0.008	-0.011	11.569	0.005	0.005	0.000	0.000	0.000	0.000
391	A	583	HOH	0	-0.046	-0.041	28.198	0.004	0.004	0.000	0.000	0.000	0.000
392	A	584	HOH	0	-0.008	-0.020	15.628	0.015	0.015	0.000	0.000	0.000	0.000
393	A	585	HOH	0	-0.019	-0.010	9.815	-0.038	-0.038	0.000	0.000	0.000	0.000
394	A	586	HOH	0	-0.013	-0.025	11.339	0.001	0.001	0.000	0.000	0.000	0.000
395	A	587	HOH	0	-0.016	-0.029	14.767	-0.058	-0.058	0.000	0.000	0.000	0.000
397	A	589	HOH	0	0.016	-0.009	8.779	0.125	0.125	0.000	0.000	0.000	0.000
398	A	590	HOH	0	-0.037	-0.022	11.885	0.022	0.022	0.000	0.000	0.000	0.000
399	A	591	HOH	0	-0.017	-0.015	18.511	0.012	0.012	0.000	0.000	0.000	0.000
400	A	592	HOH	0	0.003	0.004	20.811	0.006	0.006	0.000	0.000	0.000	0.000
401	A	593	HOH	0	0.031	0.030	12.056	-0.092	-0.092	0.000	0.000	0.000	0.000
402	A	594	HOH	0	-0.020	-0.014	35.542	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	595	HOH	0	-0.046	-0.039	8.672	-0.038	-0.038	0.000	0.000	0.000	0.000
404	A	596	HOH	0	-0.012	-0.008	10.257	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	597	HOH	0	-0.038	-0.022	25.646	0.005	0.005	0.000	0.000	0.000	0.000
406	A	598	HOH	0	0.002	-0.013	19.580	-0.024	-0.024	0.000	0.000	0.000	0.000
407	A	599	HOH	0	-0.013	-0.035	23.868	0.028	0.028	0.000	0.000	0.000	0.000
408	A	600	HOH	0	0.010	0.003	26.568	-0.016	-0.016	0.000	0.000	0.000	0.000
409	A	601	HOH	0	-0.018	-0.014	30.303	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	602	HOH	0	-0.007	-0.012	8.668	0.059	0.059	0.000	0.000	0.000	0.000
412	A	604	HOH	0	-0.047	-0.035	23.870	-0.026	-0.026	0.000	0.000	0.000	0.000
413	A	605	HOH	0	0.017	0.003	19.212	-0.018	-0.018	0.000	0.000	0.000	0.000
414	A	606	HOH	0	-0.020	-0.016	29.378	-0.010	-0.010	0.000	0.000	0.000	0.000
415	A	607	HOH	0	-0.010	-0.008	26.313	-0.014	-0.014	0.000	0.000	0.000	0.000
416	A	608	HOH	0	-0.052	-0.044	43.425	0.001	0.001	0.000	0.000	0.000	0.000
417	A	609	HOH	0	-0.019	-0.016	17.146	0.019	0.019	0.000	0.000	0.000	0.000
418	A	610	HOH	0	-0.024	-0.018	37.498	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	611	HOH	0	-0.017	-0.008	24.336	0.000	0.000	0.000	0.000	0.000	0.000
420	A	612	HOH	0	-0.001	-0.010	15.577	0.049	0.049	0.000	0.000	0.000	0.000
421	A	613	HOH	0	-0.031	-0.029	44.169	0.003	0.003	0.000	0.000	0.000	0.000
422	A	614	HOH	0	-0.002	-0.003	18.650	0.013	0.013	0.000	0.000	0.000	0.000
423	A	615	HOH	0	-0.020	-0.013	16.896	-0.012	-0.012	0.000	0.000	0.000	0.000
424	A	616	HOH	0	-0.011	-0.013	40.759	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	617	HOH	0	0.010	-0.006	10.393	0.053	0.053	0.000	0.000	0.000	0.000
426	A	618	HOH	0	-0.008	-0.017	40.932	0.001	0.001	0.000	0.000	0.000	0.000
427	A	619	HOH	0	0.042	0.019	12.678	-0.110	-0.110	0.000	0.000	0.000	0.000
428	A	620	HOH	0	-0.008	-0.009	13.118	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	621	HOH	0	0.010	-0.010	25.270	-0.016	-0.016	0.000	0.000	0.000	0.000
430	A	622	HOH	0	0.010	-0.003	24.584	0.006	0.006	0.000	0.000	0.000	0.000
431	A	623	HOH	0	-0.020	-0.014	25.481	-0.011	-0.011	0.000	0.000	0.000	0.000
432	A	624	HOH	0	0.001	-0.007	42.487	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	625	HOH	0	-0.003	-0.007	10.522	0.051	0.051	0.000	0.000	0.000	0.000
434	A	626	HOH	0	-0.005	-0.015	25.545	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	627	HOH	0	-0.007	-0.013	39.660	0.001	0.001	0.000	0.000	0.000	0.000
436	A	628	HOH	0	-0.032	-0.025	10.853	0.038	0.038	0.000	0.000	0.000	0.000
437	A	629	HOH	0	-0.042	-0.040	34.960	-0.006	-0.006	0.000	0.000	0.000	0.000
438	A	630	HOH	0	-0.007	0.000	10.584	0.149	0.149	0.000	0.000	0.000	0.000
439	A	631	HOH	0	0.000	-0.003	15.029	0.006	0.006	0.000	0.000	0.000	0.000
440	A	632	HOH	0	-0.023	-0.022	16.447	0.016	0.016	0.000	0.000	0.000	0.000
441	A	633	HOH	0	-0.003	-0.001	43.188	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	634	HOH	0	0.012	-0.031	6.896	0.041	0.041	0.000	0.000	0.000	0.000
443	A	635	HOH	0	-0.005	-0.011	27.635	0.002	0.002	0.000	0.000	0.000	0.000
444	A	636	HOH	0	0.002	-0.005	24.246	0.021	0.021	0.000	0.000	0.000	0.000
445	A	637	HOH	0	0.006	-0.010	39.718	0.001	0.001	0.000	0.000	0.000	0.000
446	A	638	HOH	0	0.004	-0.009	35.220	0.001	0.001	0.000	0.000	0.000	0.000
447	A	639	HOH	0	-0.009	-0.010	7.976	-0.146	-0.146	0.000	0.000	0.000	0.000
448	A	640	HOH	0	-0.012	-0.023	32.251	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	641	HOH	0	0.027	0.006	10.215	-0.023	-0.023	0.000	0.000	0.000	0.000
450	A	642	HOH	0	-0.014	-0.020	8.639	0.035	0.035	0.000	0.000	0.000	0.000
451	A	643	HOH	0	-0.024	-0.015	33.951	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	644	HOH	0	0.001	-0.007	41.027	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	645	HOH	0	0.001	-0.003	40.372	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	646	HOH	0	-0.019	-0.020	14.747	-0.055	-0.055	0.000	0.000	0.000	0.000
455	A	647	HOH	0	-0.012	-0.018	14.342	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	648	HOH	0	-0.002	-0.014	15.143	0.050	0.050	0.000	0.000	0.000	0.000
457	A	649	HOH	0	0.021	0.003	12.199	-0.050	-0.050	0.000	0.000	0.000	0.000
458	A	650	HOH	0	-0.009	-0.015	21.709	0.019	0.019	0.000	0.000	0.000	0.000
459	A	651	HOH	0	0.022	0.013	20.914	0.009	0.009	0.000	0.000	0.000	0.000
460	A	652	HOH	0	-0.010	-0.005	16.112	0.026	0.026	0.000	0.000	0.000	0.000
461	A	653	HOH	0	-0.020	-0.017	19.719	0.038	0.038	0.000	0.000	0.000	0.000
462	A	654	HOH	0	-0.013	-0.008	31.822	0.013	0.013	0.000	0.000	0.000	0.000
463	A	655	HOH	0	0.011	0.006	45.512	0.000	0.000	0.000	0.000	0.000	0.000
464	A	656	HOH	0	0.034	0.015	16.535	0.038	0.038	0.000	0.000	0.000	0.000
465	A	657	HOH	0	-0.035	-0.025	21.395	-0.012	-0.012	0.000	0.000	0.000	0.000
466	A	658	HOH	0	-0.025	-0.027	22.094	-0.021	-0.021	0.000	0.000	0.000	0.000
467	A	659	HOH	0	-0.032	-0.034	41.016	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	660	HOH	0	0.003	-0.007	25.427	0.009	0.009	0.000	0.000	0.000	0.000
470	A	662	HOH	0	-0.033	-0.029	27.904	-0.008	-0.008	0.000	0.000	0.000	0.000
471	A	663	HOH	0	-0.041	-0.025	19.526	0.006	0.006	0.000	0.000	0.000	0.000
472	A	664	HOH	0	-0.053	-0.042	6.619	0.087	0.087	0.000	0.000	0.000	0.000
473	A	665	HOH	0	-0.028	-0.021	25.985	0.002	0.002	0.000	0.000	0.000	0.000
474	A	666	HOH	0	-0.027	-0.032	8.317	0.134	0.134	0.000	0.000	0.000	0.000
475	A	667	HOH	0	-0.014	-0.018	10.564	0.057	0.057	0.000	0.000	0.000	0.000
476	A	668	HOH	0	0.001	-0.014	41.943	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	669	HOH	0	-0.036	-0.025	7.300	-0.119	-0.119	0.000	0.000	0.000	0.000
478	A	670	HOH	0	-0.004	-0.014	38.748	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	671	HOH	0	0.000	-0.003	17.177	0.015	0.015	0.000	0.000	0.000	0.000
480	A	672	HOH	0	0.012	-0.003	19.654	0.013	0.013	0.000	0.000	0.000	0.000
481	A	673	HOH	0	-0.016	-0.016	4.961	-0.060	-0.060	0.000	0.000	0.000	0.000
482	A	674	HOH	0	0.007	0.001	21.963	0.003	0.003	0.000	0.000	0.000	0.000
483	A	675	HOH	0	-0.019	-0.014	23.367	-0.010	-0.010	0.000	0.000	0.000	0.000
484	A	676	HOH	0	-0.026	-0.010	21.233	0.019	0.019	0.000	0.000	0.000	0.000
485	A	677	HOH	0	0.007	-0.002	27.436	0.014	0.014	0.000	0.000	0.000	0.000
486	A	678	HOH	0	0.024	0.007	36.241	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	679	HOH	0	0.024	0.006	26.172	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	680	HOH	0	-0.012	-0.023	41.153	0.002	0.002	0.000	0.000	0.000	0.000
490	A	682	HOH	0	-0.039	-0.040	30.882	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	683	HOH	0	-0.008	-0.010	18.080	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	684	HOH	0	-0.062	-0.053	14.215	-0.019	-0.019	0.000	0.000	0.000	0.000
493	A	685	HOH	0	-0.032	-0.028	29.204	0.016	0.016	0.000	0.000	0.000	0.000
494	A	686	HOH	0	-0.020	-0.025	39.605	0.003	0.003	0.000	0.000	0.000	0.000
496	A	688	HOH	0	-0.015	-0.006	41.163	0.002	0.002	0.000	0.000	0.000	0.000
497	A	689	HOH	0	-0.032	-0.028	39.451	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	690	HOH	0	-0.030	-0.032	26.819	-0.011	-0.011	0.000	0.000	0.000	0.000
499	A	691	HOH	0	-0.006	-0.014	21.300	0.006	0.006	0.000	0.000	0.000	0.000
500	A	692	HOH	0	-0.025	-0.028	29.611	0.016	0.016	0.000	0.000	0.000	0.000
501	A	693	HOH	0	-0.025	-0.021	18.029	0.013	0.013	0.000	0.000	0.000	0.000
502	A	694	HOH	0	-0.007	-0.008	15.707	0.001	0.001	0.000	0.000	0.000	0.000
503	A	695	HOH	0	-0.006	-0.009	25.163	0.004	0.004	0.000	0.000	0.000	0.000
504	A	696	HOH	0	-0.017	0.002	23.074	0.004	0.004	0.000	0.000	0.000	0.000
505	A	697	HOH	0	-0.020	-0.022	12.867	0.051	0.051	0.000	0.000	0.000	0.000
507	A	699	HOH	0	0.005	-0.001	21.189	-0.023	-0.023	0.000	0.000	0.000	0.000
508	A	700	HOH	0	-0.030	-0.020	35.923	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	701	HOH	0	-0.007	-0.016	26.525	0.004	0.004	0.000	0.000	0.000	0.000
510	A	702	HOH	0	-0.039	-0.036	23.814	0.002	0.002	0.000	0.000	0.000	0.000
511	A	703	HOH	0	-0.013	-0.014	39.447	-0.005	-0.005	0.000	0.000	0.000	0.000
513	A	705	HOH	0	0.010	-0.007	38.994	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	706	HOH	0	0.016	0.006	33.983	-0.006	-0.006	0.000	0.000	0.000	0.000
515	A	707	HOH	0	-0.035	-0.033	16.204	0.003	0.003	0.000	0.000	0.000	0.000
516	A	708	HOH	0	-0.040	-0.035	43.343	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	709	HOH	0	-0.005	-0.003	37.365	-0.006	-0.006	0.000	0.000	0.000	0.000
518	A	710	HOH	0	-0.003	0.004	21.151	0.014	0.014	0.000	0.000	0.000	0.000
519	A	711	HOH	0	0.012	0.001	15.314	-0.014	-0.014	0.000	0.000	0.000	0.000
520	A	712	HOH	0	-0.013	-0.007	9.524	-0.073	-0.073	0.000	0.000	0.000	0.000
521	A	713	HOH	0	-0.047	-0.038	21.940	-0.021	-0.021	0.000	0.000	0.000	0.000
522	A	714	HOH	0	-0.020	-0.018	37.988	-0.006	-0.006	0.000	0.000	0.000	0.000
523	A	715	HOH	0	0.040	0.028	25.659	-0.008	-0.008	0.000	0.000	0.000	0.000
524	A	716	HOH	0	-0.024	-0.030	26.539	-0.014	-0.014	0.000	0.000	0.000	0.000
525	A	717	HOH	0	-0.003	-0.006	12.561	0.012	0.012	0.000	0.000	0.000	0.000
526	A	718	HOH	0	-0.017	-0.018	21.698	0.007	0.007	0.000	0.000	0.000	0.000
527	A	719	HOH	0	-0.010	-0.009	10.290	0.044	0.044	0.000	0.000	0.000	0.000
528	A	720	HOH	0	0.015	0.011	23.475	0.007	0.007	0.000	0.000	0.000	0.000
529	A	721	HOH	0	-0.063	-0.047	23.229	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	723	HOH	0	0.017	0.014	43.382	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	724	HOH	0	0.006	0.001	7.627	0.178	0.178	0.000	0.000	0.000	0.000
533	A	725	HOH	0	-0.007	-0.010	17.604	0.013	0.013	0.000	0.000	0.000	0.000
534	A	726	HOH	0	0.003	-0.003	19.842	0.009	0.009	0.000	0.000	0.000	0.000
535	A	727	HOH	0	-0.001	-0.008	39.691	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	728	HOH	0	0.019	0.016	22.275	0.011	0.011	0.000	0.000	0.000	0.000
537	A	729	HOH	0	-0.029	-0.015	28.197	-0.009	-0.009	0.000	0.000	0.000	0.000
538	A	730	HOH	0	-0.013	-0.007	35.250	0.001	0.001	0.000	0.000	0.000	0.000
539	A	731	HOH	0	-0.029	-0.020	31.776	-0.011	-0.011	0.000	0.000	0.000	0.000
540	A	732	HOH	0	-0.027	-0.023	17.258	0.011	0.011	0.000	0.000	0.000	0.000
541	A	733	HOH	0	0.000	0.000	18.026	0.041	0.041	0.000	0.000	0.000	0.000
542	A	734	HOH	0	-0.023	-0.020	24.576	0.011	0.011	0.000	0.000	0.000	0.000
543	A	735	HOH	0	0.006	0.001	18.667	0.016	0.016	0.000	0.000	0.000	0.000
544	A	736	HOH	0	0.010	-0.002	27.043	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	737	HOH	0	-0.020	-0.023	29.725	0.007	0.007	0.000	0.000	0.000	0.000
546	A	738	HOH	0	-0.006	-0.006	16.932	0.015	0.015	0.000	0.000	0.000	0.000
547	A	739	HOH	0	-0.033	-0.021	13.215	0.023	0.023	0.000	0.000	0.000	0.000
548	A	740	HOH	0	0.002	-0.003	42.809	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	741	HOH	0	-0.024	-0.021	25.820	0.014	0.014	0.000	0.000	0.000	0.000
550	A	742	HOH	0	0.011	0.001	30.421	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	743	HOH	0	0.006	-0.005	28.253	0.013	0.013	0.000	0.000	0.000	0.000
552	A	744	HOH	0	-0.024	-0.022	27.885	-0.008	-0.008	0.000	0.000	0.000	0.000
553	A	745	HOH	0	0.017	0.014	32.673	-0.007	-0.007	0.000	0.000	0.000	0.000
554	A	746	HOH	0	0.018	0.001	38.674	0.000	0.000	0.000	0.000	0.000	0.000
555	A	747	HOH	0	-0.004	-0.004	39.377	-0.006	-0.006	0.000	0.000	0.000	0.000
556	A	748	HOH	0	0.004	-0.002	9.900	-0.058	-0.058	0.000	0.000	0.000	0.000
557	A	749	HOH	0	-0.014	-0.016	25.929	0.003	0.003	0.000	0.000	0.000	0.000
558	A	750	HOH	0	0.017	0.004	22.828	0.000	0.000	0.000	0.000	0.000	0.000
559	A	751	HOH	0	0.020	-0.004	22.421	0.018	0.018	0.000	0.000	0.000	0.000
560	A	752	HOH	0	0.034	0.023	14.983	0.040	0.040	0.000	0.000	0.000	0.000
561	A	753	HOH	0	0.031	0.019	9.263	0.027	0.027	0.000	0.000	0.000	0.000
562	A	754	HOH	0	0.035	0.020	41.271	0.001	0.001	0.000	0.000	0.000	0.000
563	A	755	HOH	0	-0.003	0.000	39.442	-0.004	-0.004	0.000	0.000	0.000	0.000
564	A	756	HOH	0	0.010	-0.001	18.449	0.029	0.029	0.000	0.000	0.000	0.000
565	A	757	HOH	0	-0.019	-0.022	34.109	0.000	0.000	0.000	0.000	0.000	0.000
566	A	758	HOH	0	0.015	0.003	9.143	0.043	0.043	0.000	0.000	0.000	0.000
567	A	759	HOH	0	-0.013	-0.009	17.582	0.010	0.010	0.000	0.000	0.000	0.000
568	A	760	HOH	0	-0.001	-0.004	35.091	-0.006	-0.006	0.000	0.000	0.000	0.000
569	A	761	HOH	0	0.008	-0.006	9.855	0.090	0.090	0.000	0.000	0.000	0.000
570	A	762	HOH	0	-0.011	-0.014	36.609	-0.004	-0.004	0.000	0.000	0.000	0.000
571	A	763	HOH	0	-0.016	-0.010	45.386	-0.003	-0.003	0.000	0.000	0.000	0.000
572	A	764	HOH	0	0.009	0.005	43.950	0.001	0.001	0.000	0.000	0.000	0.000
573	A	765	HOH	0	0.034	0.020	43.604	0.003	0.003	0.000	0.000	0.000	0.000
574	A	766	HOH	0	0.029	0.027	12.868	0.004	0.004	0.000	0.000	0.000	0.000
575	A	767	HOH	0	-0.005	0.001	11.311	-0.005	-0.005	0.000	0.000	0.000	0.000
576	A	768	HOH	0	-0.028	-0.022	13.415	0.013	0.013	0.000	0.000	0.000	0.000
577	A	769	HOH	0	0.015	0.006	29.435	0.013	0.013	0.000	0.000	0.000	0.000
578	A	770	HOH	0	0.007	-0.004	29.331	-0.013	-0.013	0.000	0.000	0.000	0.000
579	A	771	HOH	0	0.013	0.004	47.062	-0.003	-0.003	0.000	0.000	0.000	0.000
580	A	772	HOH	0	-0.045	-0.036	27.720	-0.004	-0.004	0.000	0.000	0.000	0.000
581	A	773	HOH	0	-0.007	-0.001	40.298	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	774	HOH	0	0.026	0.011	25.003	0.009	0.009	0.000	0.000	0.000	0.000
583	A	775	HOH	0	-0.006	0.001	48.666	0.002	0.002	0.000	0.000	0.000	0.000
584	A	776	HOH	0	-0.006	-0.005	28.037	0.008	0.008	0.000	0.000	0.000	0.000
585	A	777	HOH	0	-0.018	-0.023	5.802	0.006	0.006	0.000	0.000	0.000	0.000
586	A	778	HOH	0	-0.060	-0.039	45.101	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	779	HOH	0	-0.016	-0.012	25.551	-0.008	-0.008	0.000	0.000	0.000	0.000
588	A	780	HOH	0	0.005	-0.006	31.618	-0.002	-0.002	0.000	0.000	0.000	0.000
589	A	781	HOH	0	0.036	0.028	8.278	0.109	0.109	0.000	0.000	0.000	0.000

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