FMO DATABASE

FMODB ID: 66YRZ

Calculation Name: 7CB7-B-Xray345

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: B

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	OptH
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	590
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-5680404.663159
FMO2-HF: Nuclear repulsion	5535848.994809
FMO2-HF: Total energy	-144555.66835
FMO2-MP2: Total energy	-144957.679863

3D Structure

Snapshot

Ligand structure

B1S

Ligand Interaction

Ligand binding energy (frag 306 : frag 1-305)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-122.588064	-95.283162	67.255938	-30.215784	-64.345056	0.070372

Interactive mode: IFIE and PIEDA for fragment #306(B:401:B1S)

Summations of interaction energy for fragment #306(B:401:B1S)

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.
-137.432	-101.143	74.549	-37.908	-72.935	-0.108

Interaction energy analysis for fragmet #306(B:401:B1S)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.181 / q_NPA : -0.183

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].
27	B	27	LEU	0	-0.069	-0.025	3.980	0.236	0.653	0.002	-0.091	-0.328	0.000
41	B	41	HIS	0	0.020	-0.010	1.975	-15.122	-12.407	7.246	-3.461	-6.500	0.005
42	B	42	VAL	0	0.008	0.003	4.695	-0.060	0.082	-0.001	-0.005	-0.135	0.000
44	B	44	CYS	0	-0.073	-0.019	4.090	-0.139	-0.017	0.000	-0.010	-0.112	0.000
49	B	49	MET	0	-0.072	-0.034	2.106	-2.070	-1.936	3.653	-0.721	-3.066	0.001
50	B	50	LEU	0	0.008	0.024	3.851	-0.531	-0.220	0.004	-0.065	-0.250	0.000
52	B	52	PRO	0	-0.033	0.022	4.432	0.069	0.161	-0.001	-0.004	-0.087	0.000
54	B	54	TYR	0	0.030	-0.026	3.896	-0.224	0.015	0.001	-0.039	-0.202	0.000
140	B	140	PHE	0	0.051	0.000	3.056	-1.798	-0.481	0.238	-0.494	-1.061	0.004
141	B	141	LEU	0	0.023	0.029	2.903	-3.872	-1.863	0.454	-0.754	-1.709	-0.002
142	B	142	ASN	0	0.071	0.019	2.166	-7.719	-1.912	2.739	-2.895	-5.650	-0.017
143	B	143	GLY	0	0.043	0.021	3.134	0.983	1.067	0.047	0.668	-0.798	-0.001
144	B	144	SER	0	0.000	-0.002	2.530	-0.719	1.902	0.538	-1.167	-1.991	-0.009
146	B	146	GLY	0	0.016	-0.007	3.216	0.184	-0.074	-0.021	1.191	-0.912	-0.001
163	B	163	HIS	0	-0.002	-0.006	1.786	-14.363	-18.251	12.426	-4.035	-4.504	0.034
164	B	164	HIS	0	0.014	0.006	3.489	-1.621	-0.524	0.016	-0.356	-0.757	0.000
165	B	165	MET	0	0.017	0.008	2.093	-20.376	-13.754	7.003	-5.223	-8.402	-0.034
166	B	166	GLU	-1	-0.785	-0.848	1.962	-17.875	-16.042	16.050	-6.009	-11.875	0.004
167	B	167	LEU	0	0.022	0.027	2.238	-10.068	-8.933	3.614	-1.657	-3.092	-0.022
168	B	168	PRO	0	0.038	0.012	4.591	-1.007	-0.776	-0.001	-0.020	-0.210	0.000
172	B	172	HIS	1	0.786	0.893	2.556	-9.523	-7.540	1.195	-1.000	-2.178	0.013
181	B	181	PHE	0	0.027	-0.007	4.621	0.044	0.147	-0.001	-0.004	-0.099	0.000
187	B	187	ASP	-1	-0.705	-0.823	2.294	-1.437	-0.959	1.364	-0.623	-1.220	0.001
188	B	188	ARG	1	0.976	0.989	2.364	-0.006	0.311	1.200	0.286	-1.803	-0.006
189	B	189	GLN	0	0.003	0.015	1.934	-13.311	-11.989	9.489	-3.671	-7.141	-0.039
190	B	190	THR	0	-0.008	-0.015	4.205	0.037	0.357	0.002	-0.058	-0.264	0.000
328	B	522	HOH	0	-0.048	-0.044	3.178	-2.238	-0.968	0.087	-0.719	-0.638	-0.006
360	B	554	HOH	0	-0.001	-0.001	2.515	-2.325	-1.196	1.109	-1.003	-1.235	0.003
374	B	568	HOH	0	-0.022	-0.027	2.339	-2.575	-0.490	1.971	-2.024	-2.031	-0.019
378	B	572	HOH	0	-0.037	-0.038	4.091	-0.188	-0.101	0.000	-0.027	-0.061	0.000
380	B	574	HOH	0	-0.054	-0.033	4.551	0.217	0.254	-0.001	-0.001	-0.036	0.000
386	B	580	HOH	0	-0.041	-0.026	3.342	0.117	0.441	0.007	-0.119	-0.213	0.000
450	B	644	HOH	0	0.044	0.024	3.120	-0.264	0.161	0.028	-0.188	-0.266	-0.001
452	B	646	HOH	0	0.008	0.013	2.597	-3.854	-1.135	0.702	-1.548	-1.872	-0.013
472	B	666	HOH	0	0.040	0.017	2.129	-3.961	-3.053	3.390	-2.062	-2.237	-0.003
1	B	1	SER	0	-0.037	-0.038	33.325	-0.001	-0.001	0.000	0.000	0.000	0.000
2	B	2	GLY	0	0.034	0.015	29.168	-0.005	-0.005	0.000	0.000	0.000	0.000
3	B	3	PHE	0	-0.022	-0.011	26.328	0.000	0.000	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.973	0.999	23.057	-0.408	-0.408	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.790	0.898	18.414	-0.756	-0.756	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.022	0.003	21.542	-0.022	-0.022	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.048	0.027	18.053	0.028	0.028	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.019	-0.009	19.686	-0.099	-0.099	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.010	0.000	20.462	0.040	0.040	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.027	-0.013	17.777	0.015	0.015	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.035	0.033	19.179	0.032	0.032	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.896	0.940	20.964	-0.469	-0.469	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.045	0.035	15.174	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.760	-0.849	16.367	0.699	0.699	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.042	-0.007	17.254	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.030	-0.016	16.880	-0.065	-0.065	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.036	0.016	10.648	0.043	0.043	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.029	-0.008	12.919	-0.128	-0.128	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.016	-0.006	10.502	0.244	0.244	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.002	-0.012	9.868	-0.200	-0.200	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.016	0.018	9.376	0.334	0.334	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.059	-0.011	10.495	-0.126	-0.126	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.023	0.024	11.103	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.007	-0.006	11.596	0.045	0.045	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.002	0.032	5.591	-0.097	-0.097	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.033	0.014	7.088	-0.084	-0.084	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.038	-0.027	5.668	-1.049	-1.049	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.032	0.006	8.043	0.190	0.190	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.011	-0.004	11.041	-0.047	-0.047	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.028	-0.018	13.913	-0.063	-0.063	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.016	0.009	17.289	-0.016	-0.016	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.749	-0.849	20.251	0.386	0.386	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.835	-0.911	22.510	0.353	0.353	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.015	-0.005	18.111	-0.021	-0.021	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.003	-0.005	13.745	0.045	0.045	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.017	0.000	14.023	-0.063	-0.063	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.028	0.005	8.973	0.082	0.082	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.035	0.021	5.573	-0.321	-0.321	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.822	0.875	6.697	0.452	0.452	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.020	-0.019	7.520	-0.185	-0.185	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.059	0.017	6.985	0.082	0.082	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.059	-0.006	5.855	-0.151	-0.151	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.924	-0.953	6.104	-1.308	-1.308	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.798	-0.870	7.107	-0.564	-0.564	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.042	-0.009	6.458	0.093	0.093	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.040	0.029	7.599	0.064	0.064	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.890	-0.940	10.308	-0.047	-0.047	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.852	-0.934	14.009	-0.151	-0.151	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.096	-0.050	8.595	0.029	0.029	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.013	0.008	12.526	0.063	0.063	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.032	0.002	13.806	0.044	0.044	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.910	0.962	15.421	0.169	0.169	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.838	0.947	12.049	0.011	0.011	0.000	0.000	0.000	0.000
62	B	62	SER	0	-0.010	-0.013	16.585	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	ASN	0	-0.012	-0.009	18.487	0.041	0.041	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.053	0.044	19.575	0.047	0.047	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.013	0.013	16.523	-0.025	-0.025	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.020	0.010	12.422	0.019	0.019	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.003	0.021	14.703	-0.034	-0.034	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.019	0.002	14.135	0.118	0.118	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.047	-0.039	14.881	-0.038	-0.038	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.061	0.043	15.296	0.097	0.097	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.041	0.030	16.382	-0.068	-0.068	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.004	-0.019	16.878	0.045	0.045	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.031	-0.002	19.411	-0.040	-0.040	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.005	-0.005	19.484	0.052	0.052	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.010	0.001	18.527	-0.032	-0.032	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.953	0.984	19.907	-0.196	-0.196	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.013	0.015	17.421	0.006	0.006	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.023	-0.029	20.799	-0.040	-0.040	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.013	-0.009	21.630	-0.030	-0.030	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.860	0.927	16.580	-0.142	-0.142	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.008	0.000	17.145	-0.041	-0.041	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.008	0.032	11.729	0.040	0.040	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.007	0.007	13.620	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.024	-0.012	12.427	0.003	0.003	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.008	-0.004	7.084	-0.120	-0.120	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.004	0.013	8.011	0.059	0.059	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.030	-0.016	10.570	-0.148	-0.148	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.844	0.911	12.515	-0.274	-0.274	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.001	-0.015	13.592	-0.088	-0.088	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.943	0.995	17.436	-0.240	-0.240	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.014	0.005	19.016	-0.018	-0.018	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.805	-0.827	21.881	0.264	0.264	0.000	0.000	0.000	0.000
93	B	93	THR	0	0.001	-0.007	23.660	-0.026	-0.026	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.006	0.003	23.489	0.032	0.032	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.005	-0.002	19.885	-0.058	-0.058	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.021	0.011	23.303	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.803	0.920	22.247	-0.407	-0.407	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.007	0.013	22.372	0.055	0.055	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.007	0.011	21.559	-0.039	-0.039	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.983	0.985	24.501	-0.363	-0.363	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.025	-0.014	21.389	0.046	0.046	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.935	0.968	22.682	-0.512	-0.512	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.007	0.004	18.246	0.083	0.083	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.040	-0.017	19.463	-0.068	-0.068	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.882	0.936	14.379	-0.549	-0.549	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.061	-0.023	15.890	-0.075	-0.075	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.122	0.061	19.228	0.024	0.024	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.025	0.007	18.093	0.082	0.082	0.000	0.000	0.000	0.000
109	B	109	GLY	0	-0.002	-0.013	18.390	-0.085	-0.085	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.058	-0.036	19.388	-0.083	-0.083	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.037	-0.040	17.390	0.122	0.122	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.009	0.011	11.675	-0.064	-0.064	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.019	0.013	15.658	0.009	0.009	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.018	0.015	9.224	0.023	0.023	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.017	0.002	12.573	-0.187	-0.187	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.047	0.033	8.665	0.209	0.209	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.039	0.000	8.371	-0.467	-0.467	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.025	-0.005	5.347	0.428	0.428	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.030	0.024	7.997	-0.070	-0.070	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.060	0.030	9.498	-0.146	-0.146	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.021	-0.006	11.421	-0.065	-0.065	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.007	-0.020	11.972	0.095	0.095	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.030	0.002	11.258	-0.114	-0.114	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.033	0.001	12.843	-0.147	-0.147	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.017	-0.006	13.283	0.184	0.184	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.047	-0.031	7.885	-0.139	-0.139	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.008	0.001	14.405	0.183	0.183	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.037	-0.003	12.334	0.114	0.114	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.043	0.026	14.444	-0.123	-0.123	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.004	0.041	12.431	0.210	0.210	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.730	0.845	13.546	-0.911	-0.911	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.047	0.030	15.809	0.046	0.046	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.011	0.029	14.076	0.144	0.144	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.002	-0.011	13.598	0.013	0.013	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.009	0.002	9.803	0.184	0.184	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.005	0.008	7.968	-0.335	-0.335	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.922	0.953	8.539	-0.318	-0.318	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.036	0.011	9.332	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.037	-0.005	6.790	0.592	0.592	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.067	-0.025	6.225	-0.527	-0.527	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.019	0.001	8.270	0.272	0.272	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.035	-0.028	11.321	0.073	0.073	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.037	-0.033	13.349	-0.165	-0.165	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.031	0.009	17.095	-0.021	-0.021	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.041	-0.011	20.617	-0.008	-0.008	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.897	-0.940	23.692	0.405	0.405	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.031	0.013	27.117	-0.013	-0.013	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.886	-0.963	28.152	0.387	0.387	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.033	0.006	26.110	0.019	0.019	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.002	0.005	19.627	0.013	0.013	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.017	-0.006	21.265	-0.033	-0.033	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.033	0.001	15.890	0.070	0.070	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.002	0.007	15.177	-0.100	-0.100	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.038	0.007	6.311	-0.497	-0.497	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.015	0.032	8.492	-0.060	-0.060	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.029	-0.009	5.578	0.010	0.010	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.018	0.044	5.605	0.175	0.175	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.050	-0.010	5.937	1.074	1.074	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.075	0.032	5.445	-2.105	-2.105	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.029	-0.006	6.364	0.940	0.940	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.013	0.006	7.961	-0.358	-0.358	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.723	-0.834	10.536	0.908	0.908	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.014	-0.020	12.666	0.029	0.029	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.876	-0.904	14.814	0.383	0.383	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.011	0.004	10.923	-0.092	-0.092	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.032	-0.036	10.867	-0.159	-0.159	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.062	-0.021	10.649	-0.191	-0.191	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.067	0.019	11.285	0.154	0.154	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.036	-0.001	12.221	-0.036	-0.036	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.024	-0.003	7.148	-0.089	-0.089	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.013	0.003	6.127	0.046	0.046	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.008	0.009	6.731	-0.132	-0.132	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.044	0.024	5.040	0.634	0.634	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.020	-0.001	7.602	-0.329	-0.329	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.033	-0.004	10.067	0.190	0.190	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.028	0.024	11.649	-0.149	-0.149	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.002	-0.007	15.404	0.053	0.053	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.774	-0.864	16.832	0.660	0.660	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.051	-0.047	18.617	-0.050	-0.050	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.016	-0.022	20.524	0.075	0.075	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.040	-0.010	18.627	-0.023	-0.023	0.000	0.000	0.000	0.000
201	B	201	THR	0	-0.001	-0.048	23.099	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.020	0.003	25.230	-0.014	-0.014	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.014	-0.006	21.404	-0.042	-0.042	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.001	0.017	25.370	-0.013	-0.013	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.006	-0.002	27.232	-0.020	-0.020	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.018	0.018	27.315	-0.016	-0.016	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.033	-0.030	26.803	-0.014	-0.014	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.017	0.004	28.878	-0.019	-0.019	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.000	-0.022	32.230	-0.013	-0.013	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.009	0.006	30.349	-0.011	-0.011	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.007	0.011	32.381	-0.011	-0.011	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.012	0.011	34.017	-0.014	-0.014	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.031	0.003	34.234	-0.013	-0.013	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.082	-0.048	33.538	-0.011	-0.011	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.001	0.008	37.027	-0.008	-0.008	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.789	-0.879	35.452	0.141	0.141	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.936	0.936	37.137	-0.119	-0.119	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.075	-0.042	35.499	-0.009	-0.009	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.026	0.020	35.463	-0.007	-0.007	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.010	0.006	38.664	0.002	0.002	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.048	0.044	40.824	-0.006	-0.006	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.925	0.944	43.100	-0.079	-0.079	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.083	-0.045	42.479	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.033	0.007	42.250	0.008	0.008	0.000	0.000	0.000	0.000
225	B	225	THR	0	0.002	0.010	38.258	-0.009	-0.009	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.012	0.004	41.090	0.008	0.008	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.068	0.016	34.309	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.016	-0.018	36.287	0.009	0.009	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.765	-0.868	37.246	0.092	0.092	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.040	-0.023	31.755	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.045	0.020	32.698	0.011	0.011	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.005	0.010	32.763	0.001	0.001	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.015	-0.009	34.409	-0.009	-0.009	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.032	0.016	30.244	-0.005	-0.005	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.011	0.014	29.070	0.004	0.004	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.873	0.946	29.312	-0.070	-0.070	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.012	0.000	29.946	-0.017	-0.017	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.035	-0.016	24.351	0.013	0.013	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.031	0.036	24.947	0.033	0.033	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.784	-0.843	23.065	0.306	0.306	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.018	0.033	26.103	-0.011	-0.011	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.003	-0.006	28.084	0.031	0.031	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.022	-0.004	28.131	-0.026	-0.026	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.053	0.030	30.935	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.799	-0.897	29.670	0.296	0.296	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.000	-0.003	25.303	-0.019	-0.019	0.000	0.000	0.000	0.000
247	B	247	VAL	0	0.021	0.010	30.196	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.720	-0.781	33.609	0.217	0.217	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.020	0.012	27.419	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	250	LEU	0	0.011	0.010	30.276	0.011	0.011	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.027	0.034	32.908	-0.013	-0.013	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.021	0.021	33.929	-0.014	-0.014	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.037	0.026	30.804	-0.012	-0.012	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.018	-0.009	35.416	-0.016	-0.016	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.009	0.006	38.022	-0.013	-0.013	0.000	0.000	0.000	0.000
256	B	256	GLN	0	0.007	0.004	36.479	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.051	-0.041	37.432	-0.011	-0.011	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.015	0.027	40.380	-0.009	-0.009	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.019	0.014	39.149	-0.010	-0.010	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.031	0.033	39.423	0.013	0.013	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.050	0.014	35.007	0.000	0.000	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.031	-0.026	36.975	0.002	0.002	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.747	-0.846	39.009	0.121	0.121	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.010	0.010	34.605	-0.008	-0.008	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.073	-0.026	34.926	0.004	0.004	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.014	0.018	35.980	-0.005	-0.005	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.011	0.010	37.328	-0.010	-0.010	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.021	0.006	30.272	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.923	0.969	34.296	-0.104	-0.104	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.816	-0.889	35.988	0.083	0.083	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.011	0.007	33.358	-0.007	-0.007	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.058	-0.013	30.190	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.043	-0.013	33.533	-0.011	-0.011	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.025	-0.008	36.794	-0.007	-0.007	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.016	0.013	34.082	-0.009	-0.009	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.010	-0.009	31.508	0.005	0.005	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.061	-0.033	35.120	-0.006	-0.006	0.000	0.000	0.000	0.000
278	B	278	GLY	0	-0.007	0.004	35.888	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.930	0.981	36.242	-0.092	-0.092	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.013	-0.016	32.273	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.018	-0.005	31.660	-0.006	-0.006	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.020	-0.006	29.819	0.012	0.012	0.000	0.000	0.000	0.000
283	B	283	GLY	0	0.034	0.018	30.065	0.013	0.013	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.078	-0.044	26.824	-0.011	-0.011	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.040	0.011	28.670	-0.005	-0.005	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.053	-0.027	23.427	-0.013	-0.013	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.002	-0.003	27.080	0.016	0.016	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.761	-0.866	21.163	0.505	0.505	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.775	-0.861	20.438	0.501	0.501	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.716	-0.810	16.004	1.071	1.071	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.031	0.000	20.251	0.066	0.066	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.012	0.020	21.873	-0.054	-0.054	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.054	0.003	24.499	-0.013	-0.013	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.030	0.013	25.656	-0.022	-0.022	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.770	-0.837	22.175	0.636	0.636	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.018	0.016	25.486	-0.014	-0.014	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.052	0.034	28.573	-0.016	-0.016	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.881	0.942	22.374	-0.580	-0.580	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.095	-0.075	25.559	-0.034	-0.034	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.057	-0.036	28.845	-0.021	-0.021	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.043	-0.027	31.853	-0.021	-0.021	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.004	0.016	31.634	-0.012	-0.012	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.031	-0.002	29.458	-0.004	-0.004	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.067	-0.033	29.577	0.021	0.021	0.000	0.000	0.000	0.000
305	B	305	PHE	0	0.000	0.027	26.456	0.014	0.014	0.000	0.000	0.000	0.000
307	B	501	HOH	0	-0.013	-0.040	27.406	0.013	0.013	0.000	0.000	0.000	0.000
308	B	502	HOH	0	-0.035	-0.027	17.046	-0.055	-0.055	0.000	0.000	0.000	0.000
309	B	503	HOH	0	0.011	-0.002	27.751	0.015	0.015	0.000	0.000	0.000	0.000
310	B	504	HOH	0	0.021	-0.032	16.579	-0.010	-0.010	0.000	0.000	0.000	0.000
311	B	505	HOH	0	-0.018	-0.029	20.700	0.032	0.032	0.000	0.000	0.000	0.000
312	B	506	HOH	0	-0.062	-0.054	34.063	-0.006	-0.006	0.000	0.000	0.000	0.000
313	B	507	HOH	0	0.031	0.029	54.421	0.002	0.002	0.000	0.000	0.000	0.000
314	B	508	HOH	0	-0.043	-0.044	39.384	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	509	HOH	0	-0.060	-0.061	27.330	-0.006	-0.006	0.000	0.000	0.000	0.000
316	B	510	HOH	0	0.015	-0.004	8.259	-0.038	-0.038	0.000	0.000	0.000	0.000
317	B	511	HOH	0	-0.034	-0.039	21.196	0.010	0.010	0.000	0.000	0.000	0.000
318	B	512	HOH	0	-0.053	-0.049	10.110	0.059	0.059	0.000	0.000	0.000	0.000
319	B	513	HOH	0	-0.003	-0.001	36.837	0.001	0.001	0.000	0.000	0.000	0.000
320	B	514	HOH	0	0.028	0.021	24.896	0.004	0.004	0.000	0.000	0.000	0.000
321	B	515	HOH	0	-0.010	-0.027	24.523	0.003	0.003	0.000	0.000	0.000	0.000
322	B	516	HOH	0	-0.002	-0.024	26.116	-0.011	-0.011	0.000	0.000	0.000	0.000
323	B	517	HOH	0	-0.016	-0.030	10.340	0.041	0.041	0.000	0.000	0.000	0.000
324	B	518	HOH	0	-0.024	-0.026	43.725	0.003	0.003	0.000	0.000	0.000	0.000
325	B	519	HOH	0	-0.027	-0.034	20.282	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	520	HOH	0	-0.050	-0.051	21.306	-0.012	-0.012	0.000	0.000	0.000	0.000
327	B	521	HOH	0	0.010	-0.006	37.543	0.003	0.003	0.000	0.000	0.000	0.000
329	B	523	HOH	0	-0.026	0.001	16.982	-0.026	-0.026	0.000	0.000	0.000	0.000
330	B	524	HOH	0	-0.020	-0.028	37.786	-0.004	-0.004	0.000	0.000	0.000	0.000
331	B	525	HOH	0	0.009	0.022	26.061	-0.009	-0.009	0.000	0.000	0.000	0.000
332	B	526	HOH	0	-0.003	0.006	21.589	0.001	0.001	0.000	0.000	0.000	0.000
333	B	527	HOH	0	-0.020	-0.029	18.102	0.006	0.006	0.000	0.000	0.000	0.000
334	B	528	HOH	0	-0.043	-0.036	12.303	0.013	0.013	0.000	0.000	0.000	0.000
335	B	529	HOH	0	-0.040	-0.039	31.727	0.001	0.001	0.000	0.000	0.000	0.000
336	B	530	HOH	0	-0.029	-0.018	11.176	0.040	0.040	0.000	0.000	0.000	0.000
337	B	531	HOH	0	-0.050	-0.038	30.282	0.005	0.005	0.000	0.000	0.000	0.000
338	B	532	HOH	0	0.011	0.023	24.825	0.015	0.015	0.000	0.000	0.000	0.000
339	B	533	HOH	0	0.016	0.024	8.097	0.106	0.106	0.000	0.000	0.000	0.000
340	B	534	HOH	0	-0.007	-0.020	11.193	0.036	0.036	0.000	0.000	0.000	0.000
341	B	535	HOH	0	-0.012	-0.014	15.727	0.003	0.003	0.000	0.000	0.000	0.000
342	B	536	HOH	0	-0.033	-0.034	18.303	0.011	0.011	0.000	0.000	0.000	0.000
343	B	537	HOH	0	-0.021	-0.029	13.242	0.102	0.102	0.000	0.000	0.000	0.000
344	B	538	HOH	0	-0.028	-0.022	21.295	-0.011	-0.011	0.000	0.000	0.000	0.000
345	B	539	HOH	0	-0.035	-0.029	25.857	0.003	0.003	0.000	0.000	0.000	0.000
346	B	540	HOH	0	-0.017	-0.018	5.723	-0.147	-0.147	0.000	0.000	0.000	0.000
347	B	541	HOH	0	-0.065	-0.050	36.461	-0.004	-0.004	0.000	0.000	0.000	0.000
348	B	542	HOH	0	-0.001	0.003	10.715	-0.072	-0.072	0.000	0.000	0.000	0.000
349	B	543	HOH	0	-0.026	-0.026	26.568	0.002	0.002	0.000	0.000	0.000	0.000
350	B	544	HOH	0	-0.032	-0.029	20.648	-0.018	-0.018	0.000	0.000	0.000	0.000
351	B	545	HOH	0	-0.010	-0.027	38.916	-0.003	-0.003	0.000	0.000	0.000	0.000
352	B	546	HOH	0	-0.043	-0.034	25.424	0.008	0.008	0.000	0.000	0.000	0.000
353	B	547	HOH	0	-0.007	-0.012	18.740	0.014	0.014	0.000	0.000	0.000	0.000
354	B	548	HOH	0	0.031	-0.005	23.379	0.009	0.009	0.000	0.000	0.000	0.000
355	B	549	HOH	0	-0.003	-0.012	15.079	0.055	0.055	0.000	0.000	0.000	0.000
356	B	550	HOH	0	0.012	0.007	27.036	-0.004	-0.004	0.000	0.000	0.000	0.000
357	B	551	HOH	0	0.027	0.019	18.343	0.011	0.011	0.000	0.000	0.000	0.000
358	B	552	HOH	0	-0.035	-0.054	8.212	-0.045	-0.045	0.000	0.000	0.000	0.000
359	B	553	HOH	0	-0.033	-0.009	25.571	-0.011	-0.011	0.000	0.000	0.000	0.000
361	B	555	HOH	0	-0.041	-0.044	7.885	-0.004	-0.004	0.000	0.000	0.000	0.000
362	B	556	HOH	0	-0.039	-0.036	23.955	-0.021	-0.021	0.000	0.000	0.000	0.000
363	B	557	HOH	0	0.001	0.017	11.668	-0.018	-0.018	0.000	0.000	0.000	0.000
364	B	558	HOH	0	0.002	0.017	42.108	0.003	0.003	0.000	0.000	0.000	0.000
365	B	559	HOH	0	-0.030	-0.028	39.008	-0.001	-0.001	0.000	0.000	0.000	0.000
366	B	560	HOH	0	0.003	0.014	16.493	-0.013	-0.013	0.000	0.000	0.000	0.000
367	B	561	HOH	0	-0.041	-0.031	45.311	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	562	HOH	0	-0.036	-0.025	43.637	-0.001	-0.001	0.000	0.000	0.000	0.000
369	B	563	HOH	0	-0.022	-0.019	22.072	-0.014	-0.014	0.000	0.000	0.000	0.000
370	B	564	HOH	0	0.004	-0.009	32.049	-0.008	-0.008	0.000	0.000	0.000	0.000
371	B	565	HOH	0	0.008	-0.001	40.476	-0.004	-0.004	0.000	0.000	0.000	0.000
372	B	566	HOH	0	0.001	0.005	6.826	-0.009	-0.009	0.000	0.000	0.000	0.000
373	B	567	HOH	0	-0.025	-0.041	26.985	0.006	0.006	0.000	0.000	0.000	0.000
375	B	569	HOH	0	-0.053	-0.039	10.233	-0.029	-0.029	0.000	0.000	0.000	0.000
376	B	570	HOH	0	0.015	0.013	20.702	-0.011	-0.011	0.000	0.000	0.000	0.000
377	B	571	HOH	0	0.011	0.008	23.043	0.009	0.009	0.000	0.000	0.000	0.000
379	B	573	HOH	0	0.007	0.002	21.438	0.008	0.008	0.000	0.000	0.000	0.000
381	B	575	HOH	0	0.005	-0.019	17.475	0.027	0.027	0.000	0.000	0.000	0.000
382	B	576	HOH	0	0.025	0.024	16.924	0.035	0.035	0.000	0.000	0.000	0.000
383	B	577	HOH	0	0.009	-0.003	18.502	-0.008	-0.008	0.000	0.000	0.000	0.000
384	B	578	HOH	0	-0.050	-0.037	8.922	-0.051	-0.051	0.000	0.000	0.000	0.000
385	B	579	HOH	0	-0.021	-0.023	37.738	-0.005	-0.005	0.000	0.000	0.000	0.000
387	B	581	HOH	0	-0.035	-0.050	26.286	-0.011	-0.011	0.000	0.000	0.000	0.000
388	B	582	HOH	0	0.007	-0.001	24.264	-0.004	-0.004	0.000	0.000	0.000	0.000
389	B	583	HOH	0	-0.034	-0.024	20.505	0.008	0.008	0.000	0.000	0.000	0.000
390	B	584	HOH	0	-0.014	-0.021	10.344	0.205	0.205	0.000	0.000	0.000	0.000
391	B	585	HOH	0	0.003	0.015	24.738	-0.014	-0.014	0.000	0.000	0.000	0.000
392	B	586	HOH	0	-0.012	0.006	17.744	0.012	0.012	0.000	0.000	0.000	0.000
393	B	587	HOH	0	0.069	0.054	28.217	0.008	0.008	0.000	0.000	0.000	0.000
394	B	588	HOH	0	-0.010	0.004	34.619	0.002	0.002	0.000	0.000	0.000	0.000
395	B	589	HOH	0	0.028	0.004	23.881	-0.012	-0.012	0.000	0.000	0.000	0.000
396	B	590	HOH	0	0.027	0.013	35.876	0.004	0.004	0.000	0.000	0.000	0.000
397	B	591	HOH	0	0.044	0.040	26.984	-0.003	-0.003	0.000	0.000	0.000	0.000
398	B	592	HOH	0	-0.028	-0.020	28.506	-0.008	-0.008	0.000	0.000	0.000	0.000
399	B	593	HOH	0	-0.021	-0.012	34.242	0.006	0.006	0.000	0.000	0.000	0.000
400	B	594	HOH	0	-0.020	-0.020	42.918	0.002	0.002	0.000	0.000	0.000	0.000
401	B	595	HOH	0	-0.036	-0.028	24.702	-0.006	-0.006	0.000	0.000	0.000	0.000
402	B	596	HOH	0	-0.023	-0.016	21.667	-0.019	-0.019	0.000	0.000	0.000	0.000
403	B	597	HOH	0	-0.045	-0.028	20.503	-0.019	-0.019	0.000	0.000	0.000	0.000
404	B	598	HOH	0	-0.020	-0.022	15.843	0.013	0.013	0.000	0.000	0.000	0.000
405	B	599	HOH	0	-0.033	-0.025	33.020	-0.003	-0.003	0.000	0.000	0.000	0.000
406	B	600	HOH	0	-0.050	-0.034	44.368	-0.001	-0.001	0.000	0.000	0.000	0.000
407	B	601	HOH	0	-0.021	-0.015	14.200	-0.043	-0.043	0.000	0.000	0.000	0.000
408	B	602	HOH	0	-0.025	-0.027	18.843	0.014	0.014	0.000	0.000	0.000	0.000
409	B	603	HOH	0	-0.032	-0.023	43.427	0.000	0.000	0.000	0.000	0.000	0.000
410	B	604	HOH	0	0.007	0.002	15.835	-0.024	-0.024	0.000	0.000	0.000	0.000
411	B	605	HOH	0	-0.044	-0.033	26.635	-0.004	-0.004	0.000	0.000	0.000	0.000
412	B	606	HOH	0	0.037	0.029	25.890	0.000	0.000	0.000	0.000	0.000	0.000
413	B	607	HOH	0	-0.057	-0.031	21.963	-0.020	-0.020	0.000	0.000	0.000	0.000
414	B	608	HOH	0	0.035	0.001	9.031	-0.069	-0.069	0.000	0.000	0.000	0.000
415	B	609	HOH	0	-0.044	-0.027	20.053	0.004	0.004	0.000	0.000	0.000	0.000
416	B	610	HOH	0	0.041	0.042	11.934	-0.078	-0.078	0.000	0.000	0.000	0.000
417	B	611	HOH	0	-0.029	-0.015	19.404	0.003	0.003	0.000	0.000	0.000	0.000
418	B	612	HOH	0	0.021	0.018	33.298	-0.002	-0.002	0.000	0.000	0.000	0.000
419	B	613	HOH	0	-0.004	-0.007	13.313	0.051	0.051	0.000	0.000	0.000	0.000
420	B	614	HOH	0	-0.041	-0.025	42.126	-0.002	-0.002	0.000	0.000	0.000	0.000
421	B	615	HOH	0	-0.026	-0.020	22.725	-0.016	-0.016	0.000	0.000	0.000	0.000
422	B	616	HOH	0	0.010	0.009	42.850	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	617	HOH	0	-0.017	-0.018	19.775	0.009	0.009	0.000	0.000	0.000	0.000
424	B	618	HOH	0	-0.009	-0.023	24.490	0.019	0.019	0.000	0.000	0.000	0.000
425	B	619	HOH	0	0.000	0.010	44.146	0.001	0.001	0.000	0.000	0.000	0.000
426	B	620	HOH	0	0.052	0.027	10.588	0.016	0.016	0.000	0.000	0.000	0.000
427	B	621	HOH	0	-0.039	-0.031	26.902	-0.006	-0.006	0.000	0.000	0.000	0.000
428	B	622	HOH	0	-0.002	-0.008	12.506	-0.090	-0.090	0.000	0.000	0.000	0.000
429	B	623	HOH	0	-0.011	0.006	20.317	0.019	0.019	0.000	0.000	0.000	0.000
430	B	624	HOH	0	0.019	0.019	21.220	0.006	0.006	0.000	0.000	0.000	0.000
431	B	625	HOH	0	-0.022	-0.010	36.346	-0.004	-0.004	0.000	0.000	0.000	0.000
432	B	626	HOH	0	0.038	0.013	16.785	0.016	0.016	0.000	0.000	0.000	0.000
433	B	627	HOH	0	-0.029	-0.021	26.755	-0.004	-0.004	0.000	0.000	0.000	0.000
434	B	628	HOH	0	-0.046	-0.026	30.237	-0.006	-0.006	0.000	0.000	0.000	0.000
435	B	629	HOH	0	0.042	0.026	33.505	0.006	0.006	0.000	0.000	0.000	0.000
436	B	630	HOH	0	0.078	0.081	18.496	0.019	0.019	0.000	0.000	0.000	0.000
437	B	631	HOH	0	-0.068	-0.055	19.007	0.025	0.025	0.000	0.000	0.000	0.000
438	B	632	HOH	0	0.007	0.007	23.736	-0.014	-0.014	0.000	0.000	0.000	0.000
439	B	633	HOH	0	-0.028	-0.011	38.032	-0.004	-0.004	0.000	0.000	0.000	0.000
440	B	634	HOH	0	0.020	0.012	20.457	0.006	0.006	0.000	0.000	0.000	0.000
441	B	635	HOH	0	-0.035	-0.020	12.783	-0.018	-0.018	0.000	0.000	0.000	0.000
442	B	636	HOH	0	-0.024	-0.017	16.278	-0.019	-0.019	0.000	0.000	0.000	0.000
443	B	637	HOH	0	-0.006	-0.029	40.002	-0.001	-0.001	0.000	0.000	0.000	0.000
444	B	638	HOH	0	0.004	-0.003	42.917	0.003	0.003	0.000	0.000	0.000	0.000
445	B	639	HOH	0	0.003	-0.002	14.795	-0.023	-0.023	0.000	0.000	0.000	0.000
446	B	640	HOH	0	0.042	0.026	15.691	0.038	0.038	0.000	0.000	0.000	0.000
447	B	641	HOH	0	-0.046	-0.031	35.986	-0.001	-0.001	0.000	0.000	0.000	0.000
448	B	642	HOH	0	-0.012	-0.015	20.706	-0.013	-0.013	0.000	0.000	0.000	0.000
449	B	643	HOH	0	0.013	0.012	10.151	0.050	0.050	0.000	0.000	0.000	0.000
451	B	645	HOH	0	-0.023	-0.017	12.387	-0.025	-0.025	0.000	0.000	0.000	0.000
453	B	647	HOH	0	0.004	0.005	27.082	0.008	0.008	0.000	0.000	0.000	0.000
454	B	648	HOH	0	0.003	0.008	6.958	-0.053	-0.053	0.000	0.000	0.000	0.000
455	B	649	HOH	0	-0.021	-0.008	13.842	-0.040	-0.040	0.000	0.000	0.000	0.000
456	B	650	HOH	0	0.019	0.009	23.672	0.020	0.020	0.000	0.000	0.000	0.000
457	B	651	HOH	0	-0.049	-0.051	22.748	-0.004	-0.004	0.000	0.000	0.000	0.000
458	B	652	HOH	0	0.036	0.021	16.036	0.011	0.011	0.000	0.000	0.000	0.000
459	B	653	HOH	0	-0.016	-0.013	38.355	-0.004	-0.004	0.000	0.000	0.000	0.000
460	B	654	HOH	0	-0.018	-0.015	30.207	0.004	0.004	0.000	0.000	0.000	0.000
461	B	655	HOH	0	0.003	0.021	23.828	-0.006	-0.006	0.000	0.000	0.000	0.000
462	B	656	HOH	0	0.030	0.023	18.842	-0.031	-0.031	0.000	0.000	0.000	0.000
463	B	657	HOH	0	-0.048	-0.024	43.109	-0.004	-0.004	0.000	0.000	0.000	0.000
464	B	658	HOH	0	-0.001	-0.001	25.179	0.013	0.013	0.000	0.000	0.000	0.000
465	B	659	HOH	0	-0.027	0.001	25.673	-0.011	-0.011	0.000	0.000	0.000	0.000
466	B	660	HOH	0	0.040	0.024	22.745	0.018	0.018	0.000	0.000	0.000	0.000
467	B	661	HOH	0	0.061	0.037	40.174	-0.002	-0.002	0.000	0.000	0.000	0.000
468	B	662	HOH	0	-0.011	-0.010	23.678	-0.016	-0.016	0.000	0.000	0.000	0.000
469	B	663	HOH	0	-0.031	-0.016	6.377	-0.119	-0.119	0.000	0.000	0.000	0.000
470	B	664	HOH	0	0.020	0.041	35.830	0.004	0.004	0.000	0.000	0.000	0.000
471	B	665	HOH	0	-0.032	-0.019	23.632	0.003	0.003	0.000	0.000	0.000	0.000
473	B	667	HOH	0	-0.007	-0.014	10.908	0.031	0.031	0.000	0.000	0.000	0.000
474	B	668	HOH	0	0.037	0.040	24.809	0.015	0.015	0.000	0.000	0.000	0.000
475	B	669	HOH	0	0.012	0.014	5.993	0.055	0.055	0.000	0.000	0.000	0.000
476	B	670	HOH	0	0.031	0.009	8.970	0.001	0.001	0.000	0.000	0.000	0.000
477	B	671	HOH	0	0.000	-0.001	38.950	-0.004	-0.004	0.000	0.000	0.000	0.000
478	B	672	HOH	0	-0.019	-0.013	14.738	0.001	0.001	0.000	0.000	0.000	0.000
479	B	673	HOH	0	0.028	0.020	45.498	0.003	0.003	0.000	0.000	0.000	0.000
480	B	674	HOH	0	-0.023	-0.037	18.997	0.011	0.011	0.000	0.000	0.000	0.000
481	B	675	HOH	0	0.046	0.024	29.788	0.007	0.007	0.000	0.000	0.000	0.000
482	B	676	HOH	0	-0.020	-0.014	30.241	-0.007	-0.007	0.000	0.000	0.000	0.000
483	B	677	HOH	0	0.018	0.007	39.787	-0.001	-0.001	0.000	0.000	0.000	0.000
484	B	678	HOH	0	-0.005	-0.005	27.999	0.013	0.013	0.000	0.000	0.000	0.000
485	B	679	HOH	0	0.033	0.022	16.535	-0.013	-0.013	0.000	0.000	0.000	0.000
486	B	680	HOH	0	0.004	0.005	19.645	-0.013	-0.013	0.000	0.000	0.000	0.000
487	B	681	HOH	0	-0.016	-0.009	41.900	0.001	0.001	0.000	0.000	0.000	0.000
488	B	682	HOH	0	0.011	0.030	17.262	-0.026	-0.026	0.000	0.000	0.000	0.000
489	B	683	HOH	0	-0.028	-0.014	13.564	-0.033	-0.033	0.000	0.000	0.000	0.000
490	B	684	HOH	0	-0.014	-0.007	20.445	-0.029	-0.029	0.000	0.000	0.000	0.000
491	B	685	HOH	0	0.002	0.005	9.242	-0.090	-0.090	0.000	0.000	0.000	0.000
492	B	686	HOH	0	-0.054	-0.045	10.779	-0.056	-0.056	0.000	0.000	0.000	0.000
493	B	687	HOH	0	0.034	0.000	21.939	0.008	0.008	0.000	0.000	0.000	0.000
494	B	688	HOH	0	0.029	0.016	30.397	-0.004	-0.004	0.000	0.000	0.000	0.000
495	B	689	HOH	0	0.060	0.058	24.303	-0.003	-0.003	0.000	0.000	0.000	0.000
496	B	690	HOH	0	0.036	0.033	40.327	0.003	0.003	0.000	0.000	0.000	0.000
497	B	691	HOH	0	-0.003	-0.003	21.357	0.010	0.010	0.000	0.000	0.000	0.000
498	B	692	HOH	0	-0.018	-0.029	23.649	0.010	0.010	0.000	0.000	0.000	0.000
499	B	693	HOH	0	-0.034	-0.050	12.660	-0.017	-0.017	0.000	0.000	0.000	0.000
500	B	694	HOH	0	0.043	0.040	26.269	0.011	0.011	0.000	0.000	0.000	0.000
501	B	695	HOH	0	-0.003	-0.010	40.484	0.002	0.002	0.000	0.000	0.000	0.000
502	B	696	HOH	0	0.029	0.017	22.076	0.014	0.014	0.000	0.000	0.000	0.000
503	B	697	HOH	0	0.014	0.002	10.127	-0.006	-0.006	0.000	0.000	0.000	0.000
504	B	698	HOH	0	0.020	0.012	17.831	0.018	0.018	0.000	0.000	0.000	0.000
505	B	699	HOH	0	-0.025	-0.015	26.933	-0.004	-0.004	0.000	0.000	0.000	0.000
506	B	700	HOH	0	0.017	0.008	7.234	0.393	0.393	0.000	0.000	0.000	0.000
507	B	701	HOH	0	0.015	0.012	27.552	0.002	0.002	0.000	0.000	0.000	0.000
508	B	702	HOH	0	-0.030	-0.014	35.433	-0.002	-0.002	0.000	0.000	0.000	0.000
509	B	703	HOH	0	0.062	0.044	22.265	0.010	0.010	0.000	0.000	0.000	0.000
510	B	704	HOH	0	-0.008	0.004	19.856	0.003	0.003	0.000	0.000	0.000	0.000
511	B	705	HOH	0	0.052	0.072	41.323	-0.002	-0.002	0.000	0.000	0.000	0.000
512	B	706	HOH	0	-0.049	-0.044	25.140	-0.002	-0.002	0.000	0.000	0.000	0.000
513	B	707	HOH	0	0.028	0.014	10.231	-0.021	-0.021	0.000	0.000	0.000	0.000
514	B	708	HOH	0	-0.035	-0.027	21.502	-0.001	-0.001	0.000	0.000	0.000	0.000
515	B	709	HOH	0	-0.017	-0.023	16.133	-0.021	-0.021	0.000	0.000	0.000	0.000
516	B	710	HOH	0	-0.008	-0.002	19.271	-0.016	-0.016	0.000	0.000	0.000	0.000
517	B	711	HOH	0	-0.012	-0.007	11.115	0.019	0.019	0.000	0.000	0.000	0.000
518	B	712	HOH	0	-0.015	-0.008	29.639	0.002	0.002	0.000	0.000	0.000	0.000
519	B	713	HOH	0	-0.004	-0.004	17.569	-0.006	-0.006	0.000	0.000	0.000	0.000
520	B	714	HOH	0	0.001	0.017	19.993	-0.008	-0.008	0.000	0.000	0.000	0.000
521	B	715	HOH	0	0.001	0.004	6.085	0.247	0.247	0.000	0.000	0.000	0.000
522	B	716	HOH	0	-0.050	-0.040	22.471	-0.018	-0.018	0.000	0.000	0.000	0.000
523	B	717	HOH	0	-0.021	-0.007	20.903	-0.016	-0.016	0.000	0.000	0.000	0.000
524	B	718	HOH	0	0.024	0.010	11.205	-0.061	-0.061	0.000	0.000	0.000	0.000
525	B	719	HOH	0	0.018	0.018	9.522	0.033	0.033	0.000	0.000	0.000	0.000
526	B	720	HOH	0	-0.002	0.013	16.904	-0.013	-0.013	0.000	0.000	0.000	0.000
527	B	721	HOH	0	0.049	0.031	20.415	0.006	0.006	0.000	0.000	0.000	0.000
528	B	722	HOH	0	0.005	0.010	24.751	-0.006	-0.006	0.000	0.000	0.000	0.000
529	B	723	HOH	0	-0.058	-0.038	38.314	-0.003	-0.003	0.000	0.000	0.000	0.000
530	B	724	HOH	0	-0.030	-0.019	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
531	B	725	HOH	0	-0.038	-0.049	19.465	-0.018	-0.018	0.000	0.000	0.000	0.000
532	B	726	HOH	0	0.012	0.002	29.450	0.007	0.007	0.000	0.000	0.000	0.000
533	B	727	HOH	0	0.031	0.014	16.367	-0.009	-0.009	0.000	0.000	0.000	0.000
534	B	728	HOH	0	0.011	0.011	25.380	0.013	0.013	0.000	0.000	0.000	0.000
535	B	729	HOH	0	0.013	0.005	28.570	0.006	0.006	0.000	0.000	0.000	0.000
536	B	730	HOH	0	-0.034	-0.021	8.421	0.001	0.001	0.000	0.000	0.000	0.000
537	B	731	HOH	0	-0.012	-0.007	17.725	-0.005	-0.005	0.000	0.000	0.000	0.000
538	B	732	HOH	0	-0.008	-0.008	23.278	-0.016	-0.016	0.000	0.000	0.000	0.000
539	B	733	HOH	0	-0.068	-0.075	18.489	-0.011	-0.011	0.000	0.000	0.000	0.000
540	B	734	HOH	0	0.031	0.031	40.883	0.003	0.003	0.000	0.000	0.000	0.000
541	B	735	HOH	0	-0.040	-0.049	22.568	0.000	0.000	0.000	0.000	0.000	0.000
542	B	736	HOH	0	-0.035	-0.056	18.439	-0.012	-0.012	0.000	0.000	0.000	0.000
543	B	737	HOH	0	-0.032	-0.034	17.419	0.000	0.000	0.000	0.000	0.000	0.000
544	B	738	HOH	0	-0.035	-0.019	40.139	-0.004	-0.004	0.000	0.000	0.000	0.000
545	B	739	HOH	0	-0.047	-0.040	27.628	-0.007	-0.007	0.000	0.000	0.000	0.000
546	B	740	HOH	0	0.050	0.066	29.003	0.007	0.007	0.000	0.000	0.000	0.000
547	B	741	HOH	0	-0.031	-0.021	15.749	-0.026	-0.026	0.000	0.000	0.000	0.000
548	B	742	HOH	0	-0.040	-0.026	31.984	0.007	0.007	0.000	0.000	0.000	0.000
549	B	743	HOH	0	-0.064	-0.060	7.955	0.038	0.038	0.000	0.000	0.000	0.000
550	B	744	HOH	0	0.038	0.031	18.148	0.029	0.029	0.000	0.000	0.000	0.000
551	B	745	HOH	0	0.013	0.003	26.537	0.000	0.000	0.000	0.000	0.000	0.000
552	B	746	HOH	0	-0.045	-0.040	18.351	0.000	0.000	0.000	0.000	0.000	0.000
553	B	747	HOH	0	-0.029	-0.030	38.512	-0.004	-0.004	0.000	0.000	0.000	0.000
554	B	748	HOH	0	0.024	0.041	14.394	0.038	0.038	0.000	0.000	0.000	0.000
555	B	749	HOH	0	-0.024	-0.025	38.492	0.004	0.004	0.000	0.000	0.000	0.000
556	B	750	HOH	0	-0.036	-0.033	45.685	-0.003	-0.003	0.000	0.000	0.000	0.000
557	B	751	HOH	0	-0.032	-0.046	18.666	-0.004	-0.004	0.000	0.000	0.000	0.000
558	B	752	HOH	0	-0.014	-0.046	42.060	0.002	0.002	0.000	0.000	0.000	0.000
559	B	753	HOH	0	-0.027	-0.029	24.041	0.018	0.018	0.000	0.000	0.000	0.000
560	B	754	HOH	0	-0.018	-0.003	24.198	-0.005	-0.005	0.000	0.000	0.000	0.000
561	B	755	HOH	0	-0.018	-0.006	25.725	-0.004	-0.004	0.000	0.000	0.000	0.000
562	B	756	HOH	0	0.039	0.032	21.119	-0.002	-0.002	0.000	0.000	0.000	0.000
563	B	757	HOH	0	0.007	-0.002	42.556	0.002	0.002	0.000	0.000	0.000	0.000
564	B	758	HOH	0	-0.007	-0.005	25.825	-0.011	-0.011	0.000	0.000	0.000	0.000
565	B	759	HOH	0	-0.011	-0.023	27.806	-0.006	-0.006	0.000	0.000	0.000	0.000
566	B	760	HOH	0	-0.034	-0.035	12.632	-0.046	-0.046	0.000	0.000	0.000	0.000
567	B	761	HOH	0	0.028	0.058	18.075	-0.009	-0.009	0.000	0.000	0.000	0.000
568	B	762	HOH	0	-0.024	-0.027	21.458	-0.023	-0.023	0.000	0.000	0.000	0.000
569	B	763	HOH	0	-0.052	-0.036	44.574	-0.002	-0.002	0.000	0.000	0.000	0.000
570	B	764	HOH	0	0.007	0.002	30.832	0.001	0.001	0.000	0.000	0.000	0.000
571	B	765	HOH	0	0.039	0.031	28.333	0.002	0.002	0.000	0.000	0.000	0.000
572	B	766	HOH	0	0.007	0.002	45.026	0.002	0.002	0.000	0.000	0.000	0.000
573	B	767	HOH	0	-0.005	-0.008	44.802	-0.002	-0.002	0.000	0.000	0.000	0.000
574	B	768	HOH	0	0.010	0.003	45.886	0.001	0.001	0.000	0.000	0.000	0.000
575	B	769	HOH	0	-0.004	-0.001	23.511	-0.005	-0.005	0.000	0.000	0.000	0.000
576	B	770	HOH	0	-0.027	-0.018	12.935	0.007	0.007	0.000	0.000	0.000	0.000
577	B	771	HOH	0	-0.030	-0.024	12.625	0.009	0.009	0.000	0.000	0.000	0.000
578	B	772	HOH	0	-0.004	-0.012	16.770	0.011	0.011	0.000	0.000	0.000	0.000
579	B	773	HOH	0	-0.053	-0.070	35.407	-0.004	-0.004	0.000	0.000	0.000	0.000
580	B	774	HOH	0	-0.010	-0.005	38.607	0.005	0.005	0.000	0.000	0.000	0.000
581	B	775	HOH	0	-0.008	-0.009	25.409	0.003	0.003	0.000	0.000	0.000	0.000
582	B	776	HOH	0	0.031	0.025	16.305	0.018	0.018	0.000	0.000	0.000	0.000
583	B	777	HOH	0	-0.015	-0.012	28.623	-0.003	-0.003	0.000	0.000	0.000	0.000
584	B	778	HOH	0	0.030	0.023	43.058	0.004	0.004	0.000	0.000	0.000	0.000
585	B	779	HOH	0	0.032	0.018	9.479	-0.013	-0.013	0.000	0.000	0.000	0.000
586	B	780	HOH	0	0.031	0.024	11.358	0.009	0.009	0.000	0.000	0.000	0.000
587	B	781	HOH	0	-0.005	0.000	43.365	0.001	0.001	0.000	0.000	0.000	0.000
588	B	782	HOH	0	0.053	0.032	23.149	0.026	0.026	0.000	0.000	0.000	0.000
589	B	783	HOH	0	0.004	0.001	21.525	-0.006	-0.006	0.000	0.000	0.000	0.000
590	B	784	HOH	0	-0.016	-0.007	42.343	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #306(B:401:B1S)