FMO DATABASE

FMODB ID: VRQV1

Calculation Name: 2WFI-A-Xray336

Preferred Name: Peptidyl-prolyl cis-trans isomerase G

Target Type: SINGLE PROTEIN

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 2WFI

Chain ID: A

ChEMBL ID: CHEMBL3707467

UniProt ID: Q13427

Base Structure: X-ray

Registration Date: 2022-08-23

Reference: M. Fujii, C.Watanabe, K. Fukuzawa, S. Tanaka, Fragment molecular orbital calculations containing Mg2+ ions: PPlase domain of Cyclophilin G,To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water molecules with greater than the maximum protein temperature factor
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	601
LigandCharge	MG=2,OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603

Total energy (hartree)

FMO2-HF: Electronic energy	-3369227.20058
FMO2-HF: Nuclear repulsion	3267810.203471
FMO2-HF: Total energy	-101416.997109
FMO2-MP2: Total energy	-101697.003748

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-47.786	-49.07	35.247	-18.007	-15.956	0.017

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.064

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	PRO	0	-0.002	0.007	2.800	6.103	8.811	2.557	-1.685	-3.580	0.001
4	A	9	ARG	1	0.928	0.966	3.257	-13.795	-12.547	0.029	-0.597	-0.680	0.004
22	A	27	GLU	-1	-0.773	-0.851	3.995	-1.113	-0.751	-0.001	-0.110	-0.252	-0.001
175	A	2001	HOH	0	-0.038	-0.037	2.340	-0.235	0.777	2.588	-1.728	-1.872	0.001
176	A	2002	HOH	0	-0.016	-0.026	2.332	-4.748	-4.632	2.548	-1.091	-1.573	-0.015
177	A	2003	HOH	0	-0.006	-0.011	1.635	-11.959	-20.692	19.420	-7.565	-3.122	0.048
178	A	2004	HOH	0	0.008	-0.005	2.536	-0.331	0.671	0.878	-0.741	-1.139	-0.012
179	A	2005	HOH	0	0.003	-0.001	2.195	-8.509	-9.215	4.384	-2.001	-1.677	0.014
180	A	2006	HOH	0	0.005	-0.004	2.261	-6.012	-5.260	2.833	-2.010	-1.574	-0.022
182	A	2008	HOH	0	0.018	0.016	4.835	-0.997	-0.962	-0.001	-0.002	-0.032	0.000
187	A	2013	HOH	0	0.008	0.003	5.096	0.382	0.399	-0.001	0.000	-0.016	0.000
253	A	2081	HOH	0	-0.021	-0.023	3.328	-2.258	-1.703	0.014	-0.320	-0.249	-0.002
264	A	2092	HOH	0	0.054	0.040	3.710	1.346	1.453	0.000	-0.035	-0.072	0.000
592	A	2423	HOH	0	-0.062	-0.052	4.961	-0.498	-0.456	-0.001	-0.001	-0.040	0.000
601	A	2432	HOH	0	0.020	0.001	4.124	-1.785	-1.586	0.000	-0.121	-0.078	0.001
5	A	10	CYS	0	-0.054	-0.015	6.118	-0.745	-0.745	0.000	0.000	0.000	0.000
6	A	11	PHE	0	-0.016	-0.001	9.871	0.095	0.095	0.000	0.000	0.000	0.000
7	A	12	PHE	0	-0.001	-0.005	12.753	-0.175	-0.175	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.737	-0.818	16.473	0.931	0.931	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.001	-0.002	19.039	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.024	0.021	21.920	0.009	0.009	0.000	0.000	0.000	0.000
11	A	16	ILE	0	0.007	0.002	25.639	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	17	ASN	0	0.013	0.010	28.370	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	18	ASN	0	0.049	0.053	29.587	0.007	0.007	0.000	0.000	0.000	0.000
14	A	19	GLN	0	0.019	0.041	29.110	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	20	PRO	0	-0.035	-0.006	24.516	0.003	0.003	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.022	0.027	23.644	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.042	0.016	20.688	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.771	0.863	13.331	-1.286	-1.286	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.034	-0.011	14.435	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.007	0.009	8.710	0.083	0.083	0.000	0.000	0.000	0.000
21	A	26	PHE	0	0.009	-0.003	10.126	-0.280	-0.280	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.013	-0.023	6.770	-0.754	-0.754	0.000	0.000	0.000	0.000
24	A	29	PHE	0	0.008	-0.004	6.884	-0.643	-0.643	0.000	0.000	0.000	0.000
25	A	30	SER	0	0.059	-0.006	5.572	0.095	0.095	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.780	-0.840	6.146	-3.326	-3.326	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.022	0.034	7.876	0.482	0.482	0.000	0.000	0.000	0.000
28	A	33	CYS	0	-0.028	0.005	11.322	0.262	0.262	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.063	0.049	9.982	0.114	0.114	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.895	0.959	11.366	0.548	0.548	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.002	-0.023	14.591	0.174	0.174	0.000	0.000	0.000	0.000
32	A	37	CYS	0	-0.045	0.003	10.393	0.148	0.148	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.661	-0.751	11.153	-0.435	-0.435	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.014	-0.025	12.714	0.193	0.193	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.032	0.015	12.654	0.086	0.086	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.798	0.856	9.380	0.237	0.237	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.028	0.001	12.799	0.131	0.131	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.026	0.020	15.644	0.050	0.050	0.000	0.000	0.000	0.000
39	A	44	CYS	0	-0.023	0.000	13.836	0.077	0.077	0.000	0.000	0.000	0.000
40	A	45	THR	0	0.003	-0.017	13.251	0.031	0.031	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.045	0.056	16.177	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.686	-0.755	14.542	0.041	0.041	0.000	0.000	0.000	0.000
43	A	48	LYS	1	0.820	0.919	16.550	0.183	0.183	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.038	0.053	20.895	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	50	THR	0	0.033	0.033	24.089	0.024	0.024	0.000	0.000	0.000	0.000
46	A	51	GLY	0	-0.004	0.014	26.334	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.789	0.890	24.935	0.115	0.115	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.049	-0.001	29.253	0.008	0.008	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.012	-0.004	28.853	0.013	0.013	0.000	0.000	0.000	0.000
50	A	55	GLN	0	-0.100	-0.055	30.896	0.021	0.021	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.860	0.963	29.132	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	57	PRO	0	-0.032	0.010	25.459	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.018	0.011	21.810	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	HIS	0	-0.004	0.005	19.295	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	60	TYR	0	-0.001	-0.019	16.881	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.871	0.959	21.038	-0.352	-0.352	0.000	0.000	0.000	0.000
57	A	62	SER	0	-0.013	0.007	22.289	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	63	OCS	-1	-0.849	-0.878	23.067	0.128	0.128	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.016	0.007	24.634	0.031	0.031	0.000	0.000	0.000	0.000
60	A	65	PHE	0	0.029	-0.002	19.595	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	66	HIS	0	-0.001	0.022	25.537	0.014	0.014	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.888	0.956	27.523	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.011	0.003	26.720	0.009	0.009	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.019	0.010	27.859	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.860	0.954	28.106	-0.107	-0.107	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.720	-0.785	27.585	0.029	0.029	0.000	0.000	0.000	0.000
67	A	72	PHE	0	0.029	0.041	26.620	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	73	MET	0	-0.052	0.005	23.211	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.007	0.018	21.808	0.006	0.006	0.000	0.000	0.000	0.000
70	A	75	GLN	0	0.044	0.018	22.423	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.015	0.006	22.919	0.014	0.014	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.018	0.016	22.498	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.756	-0.850	23.203	0.019	0.019	0.000	0.000	0.000	0.000
74	A	79	PHE	0	0.053	0.011	24.002	0.004	0.004	0.000	0.000	0.000	0.000
75	A	80	SER	0	-0.049	-0.013	26.863	0.005	0.005	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.844	-0.875	30.175	0.009	0.009	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.014	0.038	29.394	0.002	0.002	0.000	0.000	0.000	0.000
78	A	83	ASN	0	0.000	-0.007	30.467	0.003	0.003	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.015	-0.004	29.455	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.838	0.932	30.531	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.033	0.046	30.612	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.030	0.022	26.758	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.703	-0.814	25.620	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.015	0.004	21.159	0.008	0.008	0.000	0.000	0.000	0.000
85	A	90	ILE	0	0.034	0.011	16.774	0.014	0.014	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.073	-0.037	15.933	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.002	0.047	22.307	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.023	-0.005	25.954	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	94	PHE	0	-0.005	0.001	25.112	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	95	PHE	0	-0.006	0.019	18.389	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.579	-0.682	22.537	-0.318	-0.318	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.715	-0.801	21.157	-0.311	-0.311	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.668	-0.774	15.068	-0.877	-0.877	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.001	-0.005	16.354	0.004	0.004	0.000	0.000	0.000	0.000
95	A	100	PHE	0	-0.026	-0.015	18.512	0.031	0.031	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.022	0.034	16.392	0.037	0.037	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.017	0.015	13.373	0.010	0.010	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.916	0.966	16.643	0.402	0.402	0.000	0.000	0.000	0.000
99	A	104	HIS	0	-0.017	-0.008	18.097	0.016	0.016	0.000	0.000	0.000	0.000
100	A	105	ASN	0	0.033	0.034	18.431	0.046	0.046	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.912	0.963	15.433	0.299	0.299	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.706	-0.754	18.794	0.002	0.002	0.000	0.000	0.000	0.000
103	A	108	PHE	0	-0.029	-0.023	15.789	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.026	0.001	14.010	0.041	0.041	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.014	0.007	12.906	0.049	0.049	0.000	0.000	0.000	0.000
106	A	111	SER	0	0.023	-0.015	15.356	-0.129	-0.129	0.000	0.000	0.000	0.000
107	A	112	MET	0	0.017	0.050	18.073	0.076	0.076	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.017	0.002	20.434	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.056	0.060	23.940	0.005	0.005	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.961	0.986	26.645	0.093	0.093	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.054	0.045	29.200	0.006	0.006	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.868	0.940	28.276	0.222	0.222	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.587	-0.726	25.539	-0.277	-0.277	0.000	0.000	0.000	0.000
114	A	119	THR	0	0.004	-0.011	26.458	0.018	0.018	0.000	0.000	0.000	0.000
115	A	120	ASN	0	-0.001	0.021	21.657	0.039	0.039	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.039	0.008	23.794	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	122	SER	0	0.026	0.006	21.506	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	123	GLN	0	-0.054	-0.021	21.362	0.043	0.043	0.000	0.000	0.000	0.000
119	A	124	PHE	0	0.017	0.016	18.587	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	125	PHE	0	0.004	-0.019	19.940	0.027	0.027	0.000	0.000	0.000	0.000
121	A	126	ILE	0	0.007	0.012	17.184	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.018	-0.003	18.940	0.014	0.014	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.039	-0.035	20.064	0.032	0.032	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.867	0.950	22.546	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	130	PRO	0	-0.054	0.003	22.396	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.038	0.039	23.044	0.023	0.023	0.000	0.000	0.000	0.000
127	A	132	PRO	0	0.041	0.023	24.223	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	133	HIS	0	0.013	0.030	25.241	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.007	0.014	23.918	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.717	-0.820	22.253	-0.310	-0.310	0.000	0.000	0.000	0.000
131	A	136	GLY	0	0.007	0.008	23.521	0.021	0.021	0.000	0.000	0.000	0.000
132	A	137	HIS	0	0.148	0.147	25.111	0.011	0.011	0.000	0.000	0.000	0.000
133	A	138	HIS	0	0.210	0.189	22.095	0.020	0.020	0.000	0.000	0.000	0.000
134	A	139	VAL	0	-0.015	0.011	17.328	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.014	0.009	14.521	0.040	0.040	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.004	-0.021	12.800	-0.131	-0.131	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.097	0.039	10.301	-0.132	-0.132	0.000	0.000	0.000	0.000
138	A	143	GLN	0	-0.030	0.010	9.930	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	144	VAL	0	-0.002	0.013	10.303	0.275	0.275	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.019	0.001	6.780	-0.132	-0.132	0.000	0.000	0.000	0.000
141	A	146	SER	0	0.006	0.009	10.651	-0.123	-0.123	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.036	0.022	13.451	0.022	0.022	0.000	0.000	0.000	0.000
143	A	148	GLN	0	0.044	0.035	14.091	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.721	-0.844	18.252	0.535	0.535	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.025	0.033	19.472	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.004	0.008	18.007	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.736	0.852	21.178	-0.203	-0.203	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.743	-0.813	24.036	0.264	0.264	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.015	0.013	21.786	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.676	-0.792	24.824	0.092	0.092	0.000	0.000	0.000	0.000
151	A	156	ASN	0	0.016	0.036	26.631	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.041	0.010	28.651	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.913	0.987	31.174	-0.103	-0.103	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.011	0.021	32.023	0.006	0.006	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.703	-0.800	34.950	0.062	0.062	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.043	0.026	37.217	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	162	ALA	0	-0.007	0.018	35.825	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	163	SER	0	-0.011	0.004	32.175	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.853	0.945	31.764	-0.103	-0.103	0.000	0.000	0.000	0.000
160	A	165	PRO	0	-0.030	-0.009	29.005	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	166	PHE	0	0.051	0.014	32.356	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	167	ALA	0	0.001	0.025	31.498	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.730	-0.787	29.231	0.205	0.205	0.000	0.000	0.000	0.000
164	A	169	VAL	0	-0.003	-0.004	24.597	0.019	0.019	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.826	0.899	25.560	-0.286	-0.286	0.000	0.000	0.000	0.000
166	A	171	ILE	0	-0.006	0.000	19.492	0.039	0.039	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.022	-0.009	22.185	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	173	SER	0	0.018	0.005	19.115	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	174	CYS	0	-0.065	-0.018	16.288	0.001	0.001	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.059	0.051	14.151	-0.103	-0.103	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.696	-0.788	7.473	0.971	0.971	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.036	0.020	7.192	-0.220	-0.220	0.000	0.000	0.000	0.000
173	A	1001	MG	2	0.727	1.619	24.897	0.729	0.729	0.000	0.000	0.000	0.000
174	A	1002	MG	2	0.453	1.448	30.122	0.242	0.242	0.000	0.000	0.000	0.000
181	A	2007	HOH	0	0.003	0.001	5.983	-0.174	-0.174	0.000	0.000	0.000	0.000
183	A	2009	HOH	0	0.015	0.014	12.683	0.135	0.135	0.000	0.000	0.000	0.000
184	A	2010	HOH	0	0.032	0.016	19.363	0.031	0.031	0.000	0.000	0.000	0.000
185	A	2011	HOH	0	-0.053	-0.039	22.154	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	2012	HOH	0	0.016	0.008	10.078	0.080	0.080	0.000	0.000	0.000	0.000
188	A	2014	HOH	0	0.031	0.017	8.498	0.447	0.447	0.000	0.000	0.000	0.000
189	A	2015	HOH	0	-0.004	0.004	27.277	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	2016	HOH	0	0.005	0.000	24.948	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	2017	HOH	0	-0.020	-0.020	20.583	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	2018	HOH	0	0.021	0.014	22.355	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	2019	HOH	0	-0.028	-0.023	33.160	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	2020	HOH	0	-0.001	-0.006	34.056	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	2021	HOH	0	0.011	-0.003	14.221	0.098	0.098	0.000	0.000	0.000	0.000
196	A	2022	HOH	0	-0.028	-0.014	17.898	0.039	0.039	0.000	0.000	0.000	0.000
197	A	2023	HOH	0	0.033	0.025	15.926	-0.041	-0.041	0.000	0.000	0.000	0.000
198	A	2024	HOH	0	-0.010	-0.015	19.424	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	2025	HOH	0	0.000	0.009	19.972	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	2026	HOH	0	0.011	0.008	16.744	0.045	0.045	0.000	0.000	0.000	0.000
201	A	2027	HOH	0	0.021	0.015	28.718	0.006	0.006	0.000	0.000	0.000	0.000
202	A	2029	HOH	0	0.001	-0.014	34.131	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	2030	HOH	0	-0.013	-0.012	31.742	0.001	0.001	0.000	0.000	0.000	0.000
204	A	2031	HOH	0	0.000	0.000	31.169	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	2032	HOH	0	-0.026	-0.032	18.948	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	2033	HOH	0	-0.029	-0.025	5.564	0.202	0.202	0.000	0.000	0.000	0.000
207	A	2034	HOH	0	-0.045	-0.038	6.745	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	2035	HOH	0	0.009	0.012	31.133	0.004	0.004	0.000	0.000	0.000	0.000
209	A	2036	HOH	0	0.003	-0.009	21.191	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	2037	HOH	0	0.015	0.015	8.186	0.027	0.027	0.000	0.000	0.000	0.000
211	A	2038	HOH	0	0.018	0.019	36.404	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	2039	HOH	0	-0.015	-0.024	33.965	0.002	0.002	0.000	0.000	0.000	0.000
213	A	2040	HOH	0	-0.023	-0.019	29.366	0.003	0.003	0.000	0.000	0.000	0.000
214	A	2041	HOH	0	0.035	0.023	28.951	0.003	0.003	0.000	0.000	0.000	0.000
215	A	2042	HOH	0	-0.009	-0.011	33.148	0.001	0.001	0.000	0.000	0.000	0.000
216	A	2043	HOH	0	-0.069	-0.068	31.106	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	2044	HOH	0	0.029	0.013	16.212	0.009	0.009	0.000	0.000	0.000	0.000
218	A	2045	HOH	0	-0.040	-0.033	21.991	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	2046	HOH	0	-0.023	-0.006	20.102	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	2047	HOH	0	-0.018	-0.023	25.055	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	2048	HOH	0	-0.001	-0.006	22.417	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	2049	HOH	0	-0.036	-0.024	22.348	0.014	0.014	0.000	0.000	0.000	0.000
223	A	2050	HOH	0	0.025	0.009	23.998	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	2051	HOH	0	-0.039	-0.031	30.572	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	2052	HOH	0	-0.041	-0.040	29.306	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	2053	HOH	0	0.017	0.007	29.853	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	2054	HOH	0	0.022	0.016	32.426	0.001	0.001	0.000	0.000	0.000	0.000
228	A	2055	HOH	0	0.040	0.039	22.766	0.003	0.003	0.000	0.000	0.000	0.000
229	A	2056	HOH	0	0.020	0.012	28.538	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	2057	HOH	0	-0.017	-0.021	27.191	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	2058	HOH	0	-0.001	-0.006	25.444	0.009	0.009	0.000	0.000	0.000	0.000
232	A	2059	HOH	0	-0.007	-0.008	36.904	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	2060	HOH	0	-0.006	-0.005	35.659	0.004	0.004	0.000	0.000	0.000	0.000
234	A	2061	HOH	0	0.011	0.018	36.276	0.003	0.003	0.000	0.000	0.000	0.000
235	A	2062	HOH	0	-0.007	-0.007	26.896	0.010	0.010	0.000	0.000	0.000	0.000
236	A	2063	HOH	0	-0.018	0.000	21.202	0.005	0.005	0.000	0.000	0.000	0.000
237	A	2064	HOH	0	0.025	0.022	35.999	0.002	0.002	0.000	0.000	0.000	0.000
238	A	2065	HOH	0	-0.032	-0.027	32.779	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	2066	HOH	0	-0.004	0.000	34.666	0.001	0.001	0.000	0.000	0.000	0.000
240	A	2067	HOH	0	0.028	0.028	33.810	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	2068	HOH	0	-0.014	-0.012	22.815	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	2069	HOH	0	0.028	0.012	18.303	-0.023	-0.023	0.000	0.000	0.000	0.000
243	A	2070	HOH	0	0.005	0.005	17.941	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	2071	HOH	0	-0.029	-0.019	11.666	-0.068	-0.068	0.000	0.000	0.000	0.000
245	A	2072	HOH	0	-0.003	-0.004	16.232	0.024	0.024	0.000	0.000	0.000	0.000
246	A	2073	HOH	0	0.022	0.018	13.351	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	2074	HOH	0	0.001	-0.005	25.743	0.006	0.006	0.000	0.000	0.000	0.000
248	A	2076	HOH	0	0.022	0.015	29.954	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	2077	HOH	0	0.005	-0.010	29.299	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	2078	HOH	0	-0.040	-0.029	26.155	0.004	0.004	0.000	0.000	0.000	0.000
251	A	2079	HOH	0	0.029	0.021	34.734	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	2080	HOH	0	0.002	0.004	26.045	0.006	0.006	0.000	0.000	0.000	0.000
254	A	2082	HOH	0	-0.017	0.001	34.491	0.002	0.002	0.000	0.000	0.000	0.000
255	A	2083	HOH	0	-0.029	-0.020	33.791	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	2084	HOH	0	0.016	0.008	32.411	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	2085	HOH	0	-0.043	-0.035	30.026	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	2086	HOH	0	-0.008	-0.010	32.606	0.002	0.002	0.000	0.000	0.000	0.000
259	A	2087	HOH	0	0.000	-0.005	31.303	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	2088	HOH	0	0.008	0.002	28.606	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	2089	HOH	0	0.012	0.008	34.946	0.003	0.003	0.000	0.000	0.000	0.000
262	A	2090	HOH	0	0.029	0.012	24.694	0.000	0.000	0.000	0.000	0.000	0.000
263	A	2091	HOH	0	0.002	0.005	30.424	0.003	0.003	0.000	0.000	0.000	0.000
265	A	2093	HOH	0	0.007	-0.007	8.374	-0.153	-0.153	0.000	0.000	0.000	0.000
266	A	2094	HOH	0	-0.015	-0.022	30.247	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	2095	HOH	0	-0.022	-0.024	9.848	-0.075	-0.075	0.000	0.000	0.000	0.000
268	A	2096	HOH	0	-0.014	-0.011	12.348	-0.089	-0.089	0.000	0.000	0.000	0.000
269	A	2097	HOH	0	0.001	0.002	9.736	-0.098	-0.098	0.000	0.000	0.000	0.000
270	A	2098	HOH	0	-0.004	-0.020	11.517	0.104	0.104	0.000	0.000	0.000	0.000
271	A	2099	HOH	0	0.004	0.007	14.398	-0.028	-0.028	0.000	0.000	0.000	0.000
272	A	2100	HOH	0	0.004	-0.001	35.860	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	2101	HOH	0	-0.020	-0.019	8.912	0.018	0.018	0.000	0.000	0.000	0.000
274	A	2102	HOH	0	-0.040	-0.043	20.402	0.025	0.025	0.000	0.000	0.000	0.000
275	A	2103	HOH	0	0.062	0.042	22.174	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	2104	HOH	0	0.000	-0.011	20.858	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	2105	HOH	0	-0.041	-0.040	22.264	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	2106	HOH	0	-0.004	-0.015	22.256	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	2107	HOH	0	0.016	0.002	18.571	0.006	0.006	0.000	0.000	0.000	0.000
280	A	2108	HOH	0	-0.021	-0.029	16.710	0.018	0.018	0.000	0.000	0.000	0.000
281	A	2109	HOH	0	0.080	-0.029	25.516	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	2110	HOH	0	0.044	0.030	28.401	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	2111	HOH	0	0.025	0.019	18.932	0.013	0.013	0.000	0.000	0.000	0.000
284	A	2112	HOH	0	-0.009	-0.021	14.263	0.046	0.046	0.000	0.000	0.000	0.000
285	A	2113	HOH	0	0.016	0.006	8.739	-0.042	-0.042	0.000	0.000	0.000	0.000
286	A	2114	HOH	0	-0.058	-0.050	10.750	0.055	0.055	0.000	0.000	0.000	0.000
287	A	2115	HOH	0	-0.031	-0.042	9.229	0.065	0.065	0.000	0.000	0.000	0.000
288	A	2116	HOH	0	-0.021	-0.015	10.229	0.006	0.006	0.000	0.000	0.000	0.000
289	A	2117	HOH	0	-0.029	-0.023	14.810	-0.039	-0.039	0.000	0.000	0.000	0.000
290	A	2119	HOH	0	-0.008	-0.014	23.491	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	2120	HOH	0	0.019	0.023	24.791	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	2121	HOH	0	0.004	-0.005	24.221	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	2122	HOH	0	0.018	0.003	25.521	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	2123	HOH	0	0.028	0.020	26.314	0.001	0.001	0.000	0.000	0.000	0.000
295	A	2124	HOH	0	-0.011	-0.002	9.953	-0.076	-0.076	0.000	0.000	0.000	0.000
296	A	2125	HOH	0	0.087	0.010	31.499	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	2126	HOH	0	-0.031	-0.027	32.175	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	2127	HOH	0	-0.010	-0.003	29.455	0.009	0.009	0.000	0.000	0.000	0.000
299	A	2128	HOH	0	-0.018	-0.010	32.983	0.003	0.003	0.000	0.000	0.000	0.000
300	A	2129	HOH	0	-0.013	-0.011	16.165	0.051	0.051	0.000	0.000	0.000	0.000
301	A	2130	HOH	0	0.029	0.011	18.782	0.036	0.036	0.000	0.000	0.000	0.000
302	A	2131	HOH	0	-0.042	-0.036	17.955	-0.027	-0.027	0.000	0.000	0.000	0.000
303	A	2132	HOH	0	-0.007	-0.006	21.767	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	2133	HOH	0	-0.038	-0.031	22.432	0.008	0.008	0.000	0.000	0.000	0.000
305	A	2134	HOH	0	-0.019	-0.021	21.890	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	2135	HOH	0	-0.008	-0.012	15.052	0.018	0.018	0.000	0.000	0.000	0.000
307	A	2136	HOH	0	0.011	-0.010	15.215	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	2137	HOH	0	-0.049	-0.041	13.754	-0.037	-0.037	0.000	0.000	0.000	0.000
309	A	2138	HOH	0	-0.029	-0.023	12.575	0.019	0.019	0.000	0.000	0.000	0.000
310	A	2139	HOH	0	-0.011	-0.012	20.434	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	2140	HOH	0	0.016	0.000	27.480	0.003	0.003	0.000	0.000	0.000	0.000
312	A	2141	HOH	0	-0.031	-0.026	19.789	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	2142	HOH	0	-0.005	-0.006	17.586	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	2143	HOH	0	0.000	-0.005	22.376	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	2144	HOH	0	-0.010	-0.014	18.854	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	2145	HOH	0	-0.006	-0.007	22.471	0.004	0.004	0.000	0.000	0.000	0.000
317	A	2146	HOH	0	-0.032	-0.027	28.226	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	2147	HOH	0	0.052	0.021	30.090	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	2148	HOH	0	0.001	-0.002	30.041	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	2149	HOH	0	-0.002	-0.011	27.913	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	2150	HOH	0	0.008	0.003	26.342	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	2151	HOH	0	0.001	0.001	27.835	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	2152	HOH	0	-0.011	-0.005	24.132	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	2153	HOH	0	0.011	0.012	25.830	0.002	0.002	0.000	0.000	0.000	0.000
325	A	2154	HOH	0	-0.003	-0.012	29.934	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	2155	HOH	0	0.051	0.034	32.923	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	2156	HOH	0	-0.008	-0.017	28.655	0.004	0.004	0.000	0.000	0.000	0.000
328	A	2157	HOH	0	0.009	0.006	23.009	0.013	0.013	0.000	0.000	0.000	0.000
329	A	2158	HOH	0	0.005	-0.006	28.063	0.008	0.008	0.000	0.000	0.000	0.000
330	A	2159	HOH	0	-0.022	-0.020	33.407	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	2160	HOH	0	0.001	-0.009	29.728	0.007	0.007	0.000	0.000	0.000	0.000
332	A	2161	HOH	0	0.005	0.000	27.565	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	2162	HOH	0	0.013	0.005	26.110	0.007	0.007	0.000	0.000	0.000	0.000
334	A	2163	HOH	0	0.003	0.005	27.134	0.003	0.003	0.000	0.000	0.000	0.000
335	A	2164	HOH	0	0.006	-0.015	24.886	0.009	0.009	0.000	0.000	0.000	0.000
336	A	2165	HOH	0	0.009	0.004	30.690	0.004	0.004	0.000	0.000	0.000	0.000
337	A	2166	HOH	0	0.003	0.002	32.767	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	2167	HOH	0	-0.014	-0.018	34.674	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	2168	HOH	0	-0.019	-0.014	34.642	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	2169	HOH	0	-0.019	-0.015	32.750	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	2170	HOH	0	-0.009	-0.011	31.569	0.001	0.001	0.000	0.000	0.000	0.000
342	A	2171	HOH	0	-0.021	-0.019	34.731	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	2172	HOH	0	0.008	0.011	34.659	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	2173	HOH	0	-0.009	-0.021	7.998	0.284	0.284	0.000	0.000	0.000	0.000
345	A	2174	HOH	0	0.015	0.013	10.340	0.144	0.144	0.000	0.000	0.000	0.000
346	A	2175	HOH	0	-0.001	0.002	18.380	0.001	0.001	0.000	0.000	0.000	0.000
347	A	2177	HOH	0	0.004	0.007	34.992	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	2178	HOH	0	0.011	-0.001	24.449	0.006	0.006	0.000	0.000	0.000	0.000
349	A	2179	HOH	0	-0.011	-0.005	25.590	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	2180	HOH	0	-0.029	-0.024	22.432	0.018	0.018	0.000	0.000	0.000	0.000
351	A	2181	HOH	0	0.006	0.010	23.155	0.008	0.008	0.000	0.000	0.000	0.000
352	A	2182	HOH	0	0.011	-0.009	30.306	0.004	0.004	0.000	0.000	0.000	0.000
353	A	2183	HOH	0	-0.012	-0.018	33.622	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	2184	HOH	0	-0.025	-0.023	30.068	0.005	0.005	0.000	0.000	0.000	0.000
355	A	2185	HOH	0	-0.033	-0.026	28.889	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	2186	HOH	0	-0.008	-0.007	31.394	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	2187	HOH	0	-0.004	-0.012	31.891	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2188	HOH	0	-0.022	-0.031	33.516	0.005	0.005	0.000	0.000	0.000	0.000
359	A	2189	HOH	0	-0.045	-0.029	33.286	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	2190	HOH	0	0.015	0.003	33.534	0.004	0.004	0.000	0.000	0.000	0.000
361	A	2191	HOH	0	-0.024	-0.016	33.656	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	2192	HOH	0	-0.025	-0.016	32.681	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	2193	HOH	0	-0.026	-0.024	36.204	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	2194	HOH	0	-0.010	0.007	25.969	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	2195	HOH	0	0.025	0.021	40.395	0.002	0.002	0.000	0.000	0.000	0.000
366	A	2196	HOH	0	0.023	0.014	25.949	0.014	0.014	0.000	0.000	0.000	0.000
367	A	2197	HOH	0	-0.037	-0.047	18.775	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	2198	HOH	0	-0.013	-0.021	23.922	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	2199	HOH	0	0.006	0.008	17.650	-0.028	-0.028	0.000	0.000	0.000	0.000
370	A	2200	HOH	0	0.014	0.007	23.961	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	2201	HOH	0	-0.032	-0.023	35.271	-0.004	-0.004	0.000	0.000	0.000	0.000
372	A	2202	HOH	0	0.016	0.011	29.550	0.008	0.008	0.000	0.000	0.000	0.000
373	A	2203	HOH	0	0.014	-0.003	25.012	0.018	0.018	0.000	0.000	0.000	0.000
374	A	2204	HOH	0	-0.012	-0.009	25.050	0.003	0.003	0.000	0.000	0.000	0.000
375	A	2205	HOH	0	0.014	0.008	27.570	0.013	0.013	0.000	0.000	0.000	0.000
376	A	2206	HOH	0	-0.006	0.000	26.096	0.003	0.003	0.000	0.000	0.000	0.000
377	A	2207	HOH	0	-0.004	-0.003	28.461	-0.008	-0.008	0.000	0.000	0.000	0.000
378	A	2208	HOH	0	-0.021	-0.020	28.421	0.004	0.004	0.000	0.000	0.000	0.000
379	A	2209	HOH	0	-0.018	-0.019	14.515	-0.060	-0.060	0.000	0.000	0.000	0.000
380	A	2210	HOH	0	0.018	0.014	8.670	0.008	0.008	0.000	0.000	0.000	0.000
381	A	2211	HOH	0	-0.004	0.006	12.194	-0.013	-0.013	0.000	0.000	0.000	0.000
382	A	2212	HOH	0	-0.027	-0.021	11.142	-0.063	-0.063	0.000	0.000	0.000	0.000
383	A	2213	HOH	0	0.014	-0.013	27.173	0.003	0.003	0.000	0.000	0.000	0.000
384	A	2214	HOH	0	-0.036	-0.024	24.267	0.002	0.002	0.000	0.000	0.000	0.000
385	A	2215	HOH	0	-0.001	-0.011	26.583	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	2216	HOH	0	0.017	0.014	11.588	0.092	0.092	0.000	0.000	0.000	0.000
387	A	2217	HOH	0	-0.001	-0.021	26.188	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	2218	HOH	0	-0.003	-0.008	31.819	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	2219	HOH	0	-0.029	-0.027	29.790	0.004	0.004	0.000	0.000	0.000	0.000
390	A	2220	HOH	0	0.021	0.017	24.013	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	2222	HOH	0	0.018	-0.001	28.141	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	2223	HOH	0	0.006	0.001	35.292	0.002	0.002	0.000	0.000	0.000	0.000
393	A	2224	HOH	0	0.004	-0.013	32.263	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	2225	HOH	0	-0.005	-0.010	32.650	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	2226	HOH	0	0.010	-0.007	32.008	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	2227	HOH	0	-0.007	-0.010	32.016	0.003	0.003	0.000	0.000	0.000	0.000
397	A	2228	HOH	0	-0.037	-0.035	26.750	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	2229	HOH	0	-0.003	-0.011	30.764	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	2230	HOH	0	-0.018	-0.014	32.581	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	2231	HOH	0	-0.048	-0.037	32.497	0.002	0.002	0.000	0.000	0.000	0.000
401	A	2232	HOH	0	0.007	0.000	28.253	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	2233	HOH	0	-0.008	-0.013	31.593	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	2234	HOH	0	-0.015	-0.024	29.895	0.002	0.002	0.000	0.000	0.000	0.000
404	A	2235	HOH	0	-0.028	-0.053	26.868	0.002	0.002	0.000	0.000	0.000	0.000
405	A	2236	HOH	0	-0.018	0.000	32.037	-0.006	-0.006	0.000	0.000	0.000	0.000
406	A	2237	HOH	0	-0.026	-0.055	23.156	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	2238	HOH	0	-0.019	-0.023	29.000	0.008	0.008	0.000	0.000	0.000	0.000
408	A	2239	HOH	0	0.040	0.022	27.920	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	2240	HOH	0	0.022	0.016	24.596	-0.011	-0.011	0.000	0.000	0.000	0.000
410	A	2241	HOH	0	0.030	0.012	28.442	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	2242	HOH	0	0.000	-0.004	33.152	0.003	0.003	0.000	0.000	0.000	0.000
412	A	2243	HOH	0	-0.032	-0.019	35.738	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	2244	HOH	0	-0.047	-0.035	34.201	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	2245	HOH	0	-0.036	-0.026	36.821	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	2246	HOH	0	-0.019	-0.019	32.083	0.004	0.004	0.000	0.000	0.000	0.000
416	A	2247	HOH	0	0.024	0.007	34.541	0.001	0.001	0.000	0.000	0.000	0.000
417	A	2248	HOH	0	-0.013	-0.004	30.055	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	2249	HOH	0	-0.048	-0.052	32.651	0.004	0.004	0.000	0.000	0.000	0.000
419	A	2250	HOH	0	-0.016	-0.009	32.066	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	2251	HOH	0	-0.035	-0.027	32.186	0.004	0.004	0.000	0.000	0.000	0.000
421	A	2252	HOH	0	0.018	0.007	34.908	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	2253	HOH	0	-0.006	-0.003	36.506	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	2254	HOH	0	0.036	0.021	41.942	0.001	0.001	0.000	0.000	0.000	0.000
424	A	2255	HOH	0	-0.033	-0.038	31.022	-0.006	-0.006	0.000	0.000	0.000	0.000
425	A	2256	HOH	0	-0.041	-0.032	33.355	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	2257	HOH	0	-0.001	-0.007	26.075	0.001	0.001	0.000	0.000	0.000	0.000
427	A	2258	HOH	0	0.009	-0.013	30.163	0.004	0.004	0.000	0.000	0.000	0.000
428	A	2259	HOH	0	0.001	0.002	28.999	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	2260	HOH	0	-0.006	-0.013	24.803	0.007	0.007	0.000	0.000	0.000	0.000
430	A	2261	HOH	0	0.044	0.029	18.335	0.006	0.006	0.000	0.000	0.000	0.000
431	A	2262	HOH	0	0.025	0.011	20.758	0.002	0.002	0.000	0.000	0.000	0.000
432	A	2263	HOH	0	0.005	-0.008	23.161	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	2264	HOH	0	-0.020	-0.030	24.406	-0.014	-0.014	0.000	0.000	0.000	0.000
434	A	2265	HOH	0	-0.001	-0.008	26.457	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	2266	HOH	0	-0.029	-0.037	24.997	-0.011	-0.011	0.000	0.000	0.000	0.000
436	A	2267	HOH	0	-0.029	-0.036	27.475	0.001	0.001	0.000	0.000	0.000	0.000
437	A	2268	HOH	0	0.094	-0.040	22.948	0.008	0.008	0.000	0.000	0.000	0.000
438	A	2269	HOH	0	0.001	0.001	19.375	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	2270	HOH	0	-0.013	-0.001	25.053	-0.010	-0.010	0.000	0.000	0.000	0.000
440	A	2271	HOH	0	0.007	-0.002	22.290	-0.021	-0.021	0.000	0.000	0.000	0.000
441	A	2272	HOH	0	0.016	0.015	28.336	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	2273	HOH	0	0.069	0.035	25.448	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	2274	HOH	0	-0.016	-0.013	25.957	0.008	0.008	0.000	0.000	0.000	0.000
444	A	2275	HOH	0	0.018	0.012	21.483	-0.013	-0.013	0.000	0.000	0.000	0.000
445	A	2276	HOH	0	-0.026	-0.025	25.071	0.007	0.007	0.000	0.000	0.000	0.000
446	A	2277	HOH	0	-0.019	-0.025	25.890	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	2278	HOH	0	0.112	0.010	22.437	0.026	0.026	0.000	0.000	0.000	0.000
448	A	2279	HOH	0	-0.059	-0.051	15.198	0.026	0.026	0.000	0.000	0.000	0.000
449	A	2280	HOH	0	-0.038	-0.043	16.153	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	2281	HOH	0	0.001	0.007	18.641	-0.018	-0.018	0.000	0.000	0.000	0.000
451	A	2282	HOH	0	0.000	0.012	14.318	0.078	0.078	0.000	0.000	0.000	0.000
452	A	2283	HOH	0	-0.026	-0.024	20.988	0.014	0.014	0.000	0.000	0.000	0.000
453	A	2284	HOH	0	0.021	0.018	20.825	-0.025	-0.025	0.000	0.000	0.000	0.000
454	A	2285	HOH	0	0.009	-0.009	15.884	-0.060	-0.060	0.000	0.000	0.000	0.000
455	A	2286	HOH	0	-0.018	-0.009	18.415	-0.037	-0.037	0.000	0.000	0.000	0.000
456	A	2287	HOH	0	-0.015	-0.026	18.237	0.030	0.030	0.000	0.000	0.000	0.000
457	A	2288	HOH	0	0.038	0.024	23.988	0.003	0.003	0.000	0.000	0.000	0.000
458	A	2289	HOH	0	-0.007	-0.009	16.253	0.018	0.018	0.000	0.000	0.000	0.000
459	A	2290	HOH	0	-0.013	-0.018	16.387	-0.036	-0.036	0.000	0.000	0.000	0.000
460	A	2291	HOH	0	0.007	-0.007	22.329	-0.019	-0.019	0.000	0.000	0.000	0.000
461	A	2292	HOH	0	-0.012	-0.024	19.830	-0.017	-0.017	0.000	0.000	0.000	0.000
462	A	2293	HOH	0	-0.010	-0.015	22.627	-0.009	-0.009	0.000	0.000	0.000	0.000
463	A	2294	HOH	0	-0.018	-0.023	18.649	-0.016	-0.016	0.000	0.000	0.000	0.000
464	A	2295	HOH	0	0.008	-0.005	21.170	-0.016	-0.016	0.000	0.000	0.000	0.000
465	A	2296	HOH	0	-0.030	-0.018	15.862	-0.006	-0.006	0.000	0.000	0.000	0.000
466	A	2297	HOH	0	-0.022	-0.035	23.441	0.008	0.008	0.000	0.000	0.000	0.000
467	A	2298	HOH	0	0.006	0.005	21.662	-0.005	-0.005	0.000	0.000	0.000	0.000
468	A	2299	HOH	0	0.005	-0.002	14.326	0.038	0.038	0.000	0.000	0.000	0.000
469	A	2300	HOH	0	-0.030	-0.031	17.928	0.010	0.010	0.000	0.000	0.000	0.000
470	A	2301	HOH	0	-0.004	-0.002	23.828	0.006	0.006	0.000	0.000	0.000	0.000
471	A	2302	HOH	0	-0.012	-0.015	22.513	0.010	0.010	0.000	0.000	0.000	0.000
472	A	2303	HOH	0	-0.031	-0.040	21.171	-0.012	-0.012	0.000	0.000	0.000	0.000
473	A	2304	HOH	0	0.004	-0.011	23.212	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	2305	HOH	0	0.015	0.008	26.528	-0.010	-0.010	0.000	0.000	0.000	0.000
475	A	2306	HOH	0	0.000	-0.006	30.086	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	2307	HOH	0	0.035	0.020	28.413	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	2308	HOH	0	0.072	-0.026	29.132	-0.006	-0.006	0.000	0.000	0.000	0.000
478	A	2309	HOH	0	0.046	-0.072	28.149	0.009	0.009	0.000	0.000	0.000	0.000
479	A	2310	HOH	0	-0.004	-0.003	27.602	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	2311	HOH	0	-0.045	-0.033	32.004	-0.006	-0.006	0.000	0.000	0.000	0.000
481	A	2312	HOH	0	-0.020	-0.014	34.926	0.004	0.004	0.000	0.000	0.000	0.000
482	A	2313	HOH	0	-0.013	-0.024	33.411	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2314	HOH	0	0.009	0.012	32.641	0.005	0.005	0.000	0.000	0.000	0.000
484	A	2315	HOH	0	0.028	0.019	37.464	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	2316	HOH	0	0.056	-0.029	31.509	0.000	0.000	0.000	0.000	0.000	0.000
486	A	2317	HOH	0	-0.010	-0.006	30.938	0.007	0.007	0.000	0.000	0.000	0.000
487	A	2318	HOH	0	0.051	0.035	32.698	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	2319	HOH	0	0.011	-0.007	30.625	-0.004	-0.004	0.000	0.000	0.000	0.000
489	A	2320	HOH	0	0.045	0.026	29.018	0.004	0.004	0.000	0.000	0.000	0.000
490	A	2321	HOH	0	0.007	-0.002	27.964	0.009	0.009	0.000	0.000	0.000	0.000
491	A	2322	HOH	0	0.024	-0.077	26.535	-0.018	-0.018	0.000	0.000	0.000	0.000
492	A	2323	HOH	0	0.040	-0.056	23.481	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	2324	HOH	0	0.003	-0.006	28.901	0.004	0.004	0.000	0.000	0.000	0.000
494	A	2325	HOH	0	-0.022	-0.023	26.226	-0.013	-0.013	0.000	0.000	0.000	0.000
495	A	2326	HOH	0	-0.008	0.001	28.809	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	2327	HOH	0	0.010	0.002	25.676	0.010	0.010	0.000	0.000	0.000	0.000
497	A	2328	HOH	0	-0.007	-0.027	22.579	0.006	0.006	0.000	0.000	0.000	0.000
498	A	2329	HOH	0	0.021	0.013	27.431	0.001	0.001	0.000	0.000	0.000	0.000
499	A	2330	HOH	0	0.001	0.001	26.994	0.002	0.002	0.000	0.000	0.000	0.000
500	A	2331	HOH	0	-0.017	-0.028	27.022	-0.005	-0.005	0.000	0.000	0.000	0.000
501	A	2332	HOH	0	-0.040	-0.029	26.860	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	2333	HOH	0	-0.034	-0.024	27.168	0.007	0.007	0.000	0.000	0.000	0.000
503	A	2334	HOH	0	-0.022	-0.015	30.850	0.002	0.002	0.000	0.000	0.000	0.000
504	A	2335	HOH	0	0.033	0.029	31.909	0.000	0.000	0.000	0.000	0.000	0.000
505	A	2336	HOH	0	-0.023	-0.020	30.049	-0.006	-0.006	0.000	0.000	0.000	0.000
506	A	2337	HOH	0	0.028	0.016	29.756	-0.007	-0.007	0.000	0.000	0.000	0.000
507	A	2338	HOH	0	-0.012	-0.009	29.049	0.005	0.005	0.000	0.000	0.000	0.000
508	A	2339	HOH	0	-0.014	-0.007	29.069	0.001	0.001	0.000	0.000	0.000	0.000
509	A	2340	HOH	0	-0.017	-0.021	28.526	-0.004	-0.004	0.000	0.000	0.000	0.000
510	A	2341	HOH	0	0.000	-0.020	22.837	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	2342	HOH	0	-0.005	-0.004	27.845	0.006	0.006	0.000	0.000	0.000	0.000
512	A	2343	HOH	0	0.002	0.002	27.196	-0.004	-0.004	0.000	0.000	0.000	0.000
513	A	2344	HOH	0	-0.010	-0.017	27.364	0.003	0.003	0.000	0.000	0.000	0.000
514	A	2345	HOH	0	0.014	0.009	30.131	0.006	0.006	0.000	0.000	0.000	0.000
515	A	2346	HOH	0	0.061	0.017	31.235	0.007	0.007	0.000	0.000	0.000	0.000
516	A	2347	HOH	0	0.004	-0.008	29.934	0.006	0.006	0.000	0.000	0.000	0.000
517	A	2348	HOH	0	0.097	-0.016	30.171	0.005	0.005	0.000	0.000	0.000	0.000
518	A	2349	HOH	0	0.051	-0.072	27.986	0.001	0.001	0.000	0.000	0.000	0.000
519	A	2350	HOH	0	-0.024	-0.031	20.704	0.008	0.008	0.000	0.000	0.000	0.000
520	A	2351	HOH	0	0.002	0.006	16.221	0.002	0.002	0.000	0.000	0.000	0.000
521	A	2352	HOH	0	-0.039	-0.031	10.934	-0.011	-0.011	0.000	0.000	0.000	0.000
522	A	2353	HOH	0	-0.024	-0.012	12.921	0.045	0.045	0.000	0.000	0.000	0.000
523	A	2354	HOH	0	-0.014	-0.012	13.356	0.008	0.008	0.000	0.000	0.000	0.000
524	A	2355	HOH	0	-0.006	-0.007	10.809	0.083	0.083	0.000	0.000	0.000	0.000
525	A	2356	HOH	0	0.005	-0.005	10.441	0.116	0.116	0.000	0.000	0.000	0.000
526	A	2357	HOH	0	-0.053	-0.035	15.974	-0.018	-0.018	0.000	0.000	0.000	0.000
527	A	2358	HOH	0	0.014	0.009	13.635	0.093	0.093	0.000	0.000	0.000	0.000
528	A	2359	HOH	0	0.002	-0.004	13.856	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	2360	HOH	0	-0.001	-0.011	15.319	0.008	0.008	0.000	0.000	0.000	0.000
530	A	2361	HOH	0	-0.033	-0.034	15.121	0.042	0.042	0.000	0.000	0.000	0.000
531	A	2362	HOH	0	-0.005	-0.001	17.684	0.018	0.018	0.000	0.000	0.000	0.000
532	A	2363	HOH	0	0.016	0.007	17.865	0.021	0.021	0.000	0.000	0.000	0.000
533	A	2364	HOH	0	0.010	-0.007	24.581	-0.014	-0.014	0.000	0.000	0.000	0.000
534	A	2365	HOH	0	-0.028	-0.029	17.094	0.054	0.054	0.000	0.000	0.000	0.000
535	A	2366	HOH	0	0.011	0.008	21.434	-0.012	-0.012	0.000	0.000	0.000	0.000
536	A	2367	HOH	0	0.027	0.022	18.988	-0.022	-0.022	0.000	0.000	0.000	0.000
537	A	2368	HOH	0	0.028	0.005	22.004	-0.010	-0.010	0.000	0.000	0.000	0.000
538	A	2369	HOH	0	-0.002	0.003	20.660	-0.013	-0.013	0.000	0.000	0.000	0.000
539	A	2370	HOH	0	0.018	0.010	26.694	0.008	0.008	0.000	0.000	0.000	0.000
540	A	2371	HOH	0	0.013	-0.008	29.394	-0.009	-0.009	0.000	0.000	0.000	0.000
541	A	2372	HOH	0	-0.022	-0.019	29.057	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	2373	HOH	0	-0.020	-0.019	24.489	0.001	0.001	0.000	0.000	0.000	0.000
543	A	2374	HOH	0	-0.021	-0.014	24.571	0.001	0.001	0.000	0.000	0.000	0.000
544	A	2375	HOH	0	0.036	0.015	26.660	-0.009	-0.009	0.000	0.000	0.000	0.000
545	A	2376	HOH	0	0.022	0.021	33.478	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	2377	HOH	0	-0.015	-0.018	27.671	-0.004	-0.004	0.000	0.000	0.000	0.000
547	A	2378	HOH	0	-0.025	-0.020	34.072	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	2379	HOH	0	-0.043	-0.052	26.052	-0.003	-0.003	0.000	0.000	0.000	0.000
549	A	2380	HOH	0	-0.013	-0.021	31.579	0.000	0.000	0.000	0.000	0.000	0.000
550	A	2381	HOH	0	-0.001	-0.008	32.154	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	2382	HOH	0	0.015	0.017	31.044	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	2383	HOH	0	-0.003	-0.008	30.553	-0.007	-0.007	0.000	0.000	0.000	0.000
553	A	2384	HOH	0	0.043	0.022	40.598	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	2385	HOH	0	-0.004	-0.006	35.814	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	2386	HOH	0	-0.026	-0.026	40.121	0.001	0.001	0.000	0.000	0.000	0.000
556	A	2387	HOH	0	-0.018	-0.015	32.617	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	2388	HOH	0	0.030	0.001	35.055	0.004	0.004	0.000	0.000	0.000	0.000
558	A	2389	HOH	0	0.002	-0.003	37.014	0.003	0.003	0.000	0.000	0.000	0.000
559	A	2390	HOH	0	0.002	-0.004	36.967	-0.003	-0.003	0.000	0.000	0.000	0.000
560	A	2391	HOH	0	-0.023	-0.017	36.377	0.001	0.001	0.000	0.000	0.000	0.000
561	A	2392	HOH	0	-0.040	-0.033	37.412	0.000	0.000	0.000	0.000	0.000	0.000
562	A	2393	HOH	0	-0.009	-0.011	37.706	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	2394	HOH	0	-0.014	-0.003	35.288	0.002	0.002	0.000	0.000	0.000	0.000
564	A	2395	HOH	0	-0.025	-0.019	39.218	0.000	0.000	0.000	0.000	0.000	0.000
565	A	2396	HOH	0	-0.030	-0.027	39.001	-0.001	-0.001	0.000	0.000	0.000	0.000
566	A	2397	HOH	0	0.012	0.013	36.535	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	2398	HOH	0	0.009	-0.004	35.621	0.001	0.001	0.000	0.000	0.000	0.000
568	A	2399	HOH	0	-0.006	-0.012	34.489	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	2400	HOH	0	0.012	0.005	33.079	0.003	0.003	0.000	0.000	0.000	0.000
570	A	2401	HOH	0	0.005	0.001	32.646	-0.005	-0.005	0.000	0.000	0.000	0.000
571	A	2402	HOH	0	0.000	-0.002	31.708	0.001	0.001	0.000	0.000	0.000	0.000
572	A	2403	HOH	0	0.014	0.001	33.356	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	2404	HOH	0	-0.013	-0.016	35.003	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	2405	HOH	0	-0.011	-0.015	30.972	-0.004	-0.004	0.000	0.000	0.000	0.000
575	A	2406	HOH	0	-0.009	-0.017	34.892	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	2407	HOH	0	-0.028	-0.019	34.401	0.003	0.003	0.000	0.000	0.000	0.000
577	A	2408	HOH	0	0.006	-0.008	35.998	0.003	0.003	0.000	0.000	0.000	0.000
578	A	2409	HOH	0	-0.019	-0.025	28.779	0.008	0.008	0.000	0.000	0.000	0.000
579	A	2410	HOH	0	0.003	-0.008	32.357	-0.003	-0.003	0.000	0.000	0.000	0.000
580	A	2411	HOH	0	-0.019	-0.019	32.319	0.004	0.004	0.000	0.000	0.000	0.000
581	A	2412	HOH	0	-0.026	-0.010	33.115	-0.006	-0.006	0.000	0.000	0.000	0.000
582	A	2413	HOH	0	-0.025	-0.028	31.134	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	2414	HOH	0	0.044	0.022	28.750	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	2415	HOH	0	0.018	0.004	28.860	0.011	0.011	0.000	0.000	0.000	0.000
585	A	2416	HOH	0	0.002	-0.003	27.949	0.000	0.000	0.000	0.000	0.000	0.000
586	A	2417	HOH	0	-0.021	-0.016	24.794	-0.008	-0.008	0.000	0.000	0.000	0.000
587	A	2418	HOH	0	0.026	0.014	21.052	0.008	0.008	0.000	0.000	0.000	0.000
588	A	2419	HOH	0	-0.038	-0.040	20.992	-0.026	-0.026	0.000	0.000	0.000	0.000
589	A	2420	HOH	0	0.002	0.000	21.089	-0.013	-0.013	0.000	0.000	0.000	0.000
590	A	2421	HOH	0	-0.016	-0.015	16.776	-0.040	-0.040	0.000	0.000	0.000	0.000
591	A	2422	HOH	0	0.023	0.005	18.904	-0.023	-0.023	0.000	0.000	0.000	0.000
593	A	2424	HOH	0	-0.053	-0.044	7.670	-0.263	-0.263	0.000	0.000	0.000	0.000
594	A	2425	HOH	0	0.016	-0.005	13.503	0.068	0.068	0.000	0.000	0.000	0.000
595	A	2426	HOH	0	-0.027	-0.024	10.386	-0.082	-0.082	0.000	0.000	0.000	0.000
596	A	2427	HOH	0	0.006	-0.004	12.241	-0.061	-0.061	0.000	0.000	0.000	0.000
597	A	2428	HOH	0	-0.011	-0.011	9.759	-0.159	-0.159	0.000	0.000	0.000	0.000
598	A	2429	HOH	0	0.021	0.020	6.197	0.202	0.202	0.000	0.000	0.000	0.000
599	A	2430	HOH	0	-0.032	-0.034	9.853	-0.011	-0.011	0.000	0.000	0.000	0.000
600	A	2431	HOH	0	-0.007	-0.009	7.505	-0.170	-0.170	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)