FMO DATABASE

FMODB ID: 14N5Z

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(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3367500.490971
FMO2-HF: Nuclear repulsion	3266084.263586
FMO2-HF: Total energy	-101416.227385
FMO2-MP2: Total energy	-101696.131095

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.
-36.833	-59.916	58.827	-21.302	-14.442	0.025

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 : 0.090 / q_NPA : 0.076

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	-0.003	0.007	2.800	7.378	9.488	2.592	-1.292	-3.409	-0.002
4	A	9	ARG	1	0.932	0.957	3.293	-14.081	-12.859	0.027	-0.555	-0.694	0.004
22	A	27	GLU	-1	-0.798	-0.875	3.976	-0.261	0.085	-0.001	-0.100	-0.246	-0.001
175	A	2001	HOH	0	-0.020	-0.042	1.573	-11.525	-28.007	29.242	-9.614	-3.146	0.026
176	A	2002	HOH	0	-0.009	-0.010	2.231	-5.040	-5.904	3.738	-1.168	-1.705	-0.016
177	A	2003	HOH	0	-0.016	-0.016	1.638	-6.102	-17.497	20.165	-6.125	-2.645	0.037
178	A	2004	HOH	0	-0.001	0.000	3.472	0.576	0.961	0.012	-0.153	-0.243	-0.001
179	A	2005	HOH	0	0.040	0.025	2.209	-4.959	-5.137	2.818	-1.281	-1.359	-0.016
180	A	2006	HOH	0	-0.020	-0.015	2.777	-0.175	1.081	0.233	-0.817	-0.672	-0.005
182	A	2008	HOH	0	0.016	0.010	4.957	-0.750	-0.718	-0.001	-0.001	-0.030	0.000
187	A	2013	HOH	0	0.014	0.004	5.063	0.449	0.466	-0.001	0.000	-0.017	0.000
253	A	2081	HOH	0	-0.032	-0.036	3.430	-1.406	-1.103	0.003	-0.163	-0.143	-0.001
264	A	2092	HOH	0	0.051	0.036	3.381	0.431	0.538	0.001	-0.029	-0.079	0.000
601	A	2432	HOH	0	0.028	0.023	4.598	1.355	1.413	-0.001	-0.004	-0.054	0.000
5	A	10	CYS	0	-0.050	-0.013	6.118	-0.946	-0.946	0.000	0.000	0.000	0.000
6	A	11	PHE	0	-0.017	-0.001	9.871	0.130	0.130	0.000	0.000	0.000	0.000
7	A	12	PHE	0	-0.001	-0.005	12.753	-0.191	-0.191	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.737	-0.818	16.473	0.949	0.949	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.001	-0.002	19.039	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.024	0.020	21.920	0.002	0.002	0.000	0.000	0.000	0.000
11	A	16	ILE	0	0.012	0.004	25.639	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	17	ASN	0	0.017	0.009	28.370	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	18	ASN	0	0.063	0.067	29.587	0.005	0.005	0.000	0.000	0.000	0.000
14	A	19	GLN	0	0.026	0.046	29.110	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	20	PRO	0	-0.031	-0.006	24.515	0.009	0.009	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.021	0.022	23.645	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.034	0.013	20.687	0.004	0.004	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.771	0.862	13.342	-1.276	-1.276	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.031	-0.009	14.435	0.004	0.004	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.009	0.009	8.711	0.066	0.066	0.000	0.000	0.000	0.000
21	A	26	PHE	0	0.005	-0.006	10.126	-0.270	-0.270	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.017	-0.025	6.716	-0.858	-0.858	0.000	0.000	0.000	0.000
24	A	29	PHE	0	0.011	-0.003	6.824	-0.479	-0.479	0.000	0.000	0.000	0.000
25	A	30	SER	0	0.054	-0.010	5.253	-0.067	-0.067	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.780	-0.846	6.582	-1.601	-1.601	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.031	0.040	8.064	0.240	0.240	0.000	0.000	0.000	0.000
28	A	33	CYS	0	-0.022	0.006	11.235	0.122	0.122	0.000	0.000	0.000	0.000
29	A	34	PRO	0	0.067	0.052	9.667	0.067	0.067	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.868	0.930	11.073	0.292	0.292	0.000	0.000	0.000	0.000
31	A	36	THR	0	0.001	-0.022	14.361	0.102	0.102	0.000	0.000	0.000	0.000
32	A	37	CYS	0	-0.042	0.004	10.218	0.129	0.129	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.665	-0.765	11.165	-0.411	-0.411	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.013	-0.026	12.631	0.110	0.110	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.033	0.015	12.654	0.055	0.055	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.791	0.854	9.369	0.229	0.229	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.032	-0.001	12.783	0.072	0.072	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.027	0.019	15.629	0.023	0.023	0.000	0.000	0.000	0.000
39	A	44	CYS	0	-0.021	0.002	13.835	0.068	0.068	0.000	0.000	0.000	0.000
40	A	45	THR	0	-0.005	-0.020	13.227	0.023	0.023	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.045	0.057	16.167	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.694	-0.776	14.532	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	48	LYS	1	0.836	0.924	16.631	0.180	0.180	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.051	0.059	20.882	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	50	THR	0	0.044	0.040	24.077	0.032	0.032	0.000	0.000	0.000	0.000
46	A	51	GLY	0	-0.014	0.011	26.341	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.801	0.891	24.957	0.078	0.078	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.048	-0.005	29.241	0.004	0.004	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.006	0.005	28.843	0.008	0.008	0.000	0.000	0.000	0.000
50	A	55	GLN	0	-0.081	-0.039	30.885	0.013	0.013	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.910	0.991	29.118	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	57	PRO	0	-0.020	0.019	25.459	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.031	0.008	21.795	0.014	0.014	0.000	0.000	0.000	0.000
54	A	59	HIS	0	-0.001	0.006	19.301	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	60	TYR	0	-0.001	-0.020	16.881	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.881	0.964	21.038	-0.328	-0.328	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.001	0.012	22.289	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	63	OCS	-1	-0.846	-0.871	23.067	0.195	0.195	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	0.031	0.000	19.595	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	66	HIS	0	0.005	0.027	25.537	0.007	0.007	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.895	0.969	27.522	-0.129	-0.129	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.006	0.006	26.720	0.018	0.018	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.022	0.010	27.823	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.857	0.947	28.072	-0.184	-0.184	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.704	-0.774	27.559	0.119	0.119	0.000	0.000	0.000	0.000
67	A	72	PHE	0	0.024	0.066	26.588	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	73	MET	0	-0.062	-0.018	23.177	0.009	0.009	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.009	0.016	21.774	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	75	GLN	0	0.059	0.016	22.382	0.011	0.011	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.015	0.006	22.918	0.001	0.001	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.020	0.017	22.498	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.761	-0.854	23.203	0.088	0.088	0.000	0.000	0.000	0.000
74	A	79	PHE	0	0.053	0.013	24.000	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	80	SER	0	-0.054	-0.022	26.863	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.824	-0.845	30.175	0.056	0.056	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.013	0.039	29.395	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	83	ASN	0	0.012	-0.009	30.467	0.006	0.006	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.015	0.002	29.455	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.849	0.946	30.531	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.056	0.065	30.612	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.010	0.006	26.756	0.003	0.003	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.709	-0.823	25.619	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.014	0.006	21.035	0.011	0.011	0.000	0.000	0.000	0.000
85	A	90	ILE	0	0.040	0.013	16.717	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	91	TYR	0	-0.070	-0.035	15.788	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	92	GLY	0	-0.001	0.049	22.220	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.024	-0.004	25.871	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	94	PHE	0	-0.006	0.001	24.933	0.004	0.004	0.000	0.000	0.000	0.000
90	A	95	PHE	0	-0.026	0.013	18.136	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.581	-0.704	22.241	-0.153	-0.153	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.719	-0.810	20.854	-0.100	-0.100	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.661	-0.750	14.739	-0.452	-0.452	0.000	0.000	0.000	0.000
94	A	99	SER	0	0.006	-0.005	16.512	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	100	PHE	0	-0.016	-0.011	18.546	0.024	0.024	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.021	0.035	16.456	0.021	0.021	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.022	0.010	13.335	0.003	0.003	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.918	0.966	16.599	0.134	0.134	0.000	0.000	0.000	0.000
99	A	104	HIS	0	-0.018	-0.009	18.058	0.034	0.034	0.000	0.000	0.000	0.000
100	A	105	ASN	0	0.038	0.036	18.402	0.033	0.033	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.909	0.959	15.409	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.714	-0.775	18.775	0.188	0.188	0.000	0.000	0.000	0.000
103	A	108	PHE	0	-0.013	-0.018	15.764	0.010	0.010	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.028	0.001	13.976	0.075	0.075	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.014	0.008	12.856	0.014	0.014	0.000	0.000	0.000	0.000
106	A	111	SER	0	0.021	-0.016	15.306	-0.088	-0.088	0.000	0.000	0.000	0.000
107	A	112	MET	0	0.015	0.051	18.022	0.058	0.058	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.004	0.011	20.379	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.061	0.052	23.886	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.988	0.995	26.588	0.003	0.003	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.055	0.042	29.144	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.879	0.951	28.011	0.092	0.092	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.546	-0.698	25.237	-0.118	-0.118	0.000	0.000	0.000	0.000
114	A	119	THR	0	0.008	-0.009	26.174	0.007	0.007	0.000	0.000	0.000	0.000
115	A	120	ASN	0	-0.003	0.019	21.428	0.040	0.040	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.033	0.004	23.565	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	122	SER	0	0.027	0.005	21.506	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	123	GLN	0	-0.061	-0.024	21.362	0.050	0.050	0.000	0.000	0.000	0.000
119	A	124	PHE	0	0.018	0.015	18.538	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	125	PHE	0	-0.003	-0.023	19.896	0.008	0.008	0.000	0.000	0.000	0.000
121	A	126	ILE	0	0.011	0.014	17.150	0.014	0.014	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.025	-0.008	18.900	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.027	-0.029	20.034	0.038	0.038	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.868	0.950	22.518	-0.171	-0.171	0.000	0.000	0.000	0.000
125	A	130	PRO	0	-0.063	-0.005	22.365	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.021	0.028	23.016	0.009	0.009	0.000	0.000	0.000	0.000
127	A	132	PRO	0	0.035	0.020	24.183	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	133	HIS	0	0.012	0.035	25.202	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	134	LEU	0	0.002	0.025	23.745	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.719	-0.826	22.209	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	136	GLY	0	0.010	0.004	23.470	0.004	0.004	0.000	0.000	0.000	0.000
132	A	137	HIS	0	0.269	0.270	25.056	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	138	HIS	0	0.273	0.252	22.042	0.002	0.002	0.000	0.000	0.000	0.000
134	A	139	VAL	0	-0.011	0.012	17.270	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.014	0.009	14.472	0.038	0.038	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.006	-0.023	12.742	-0.093	-0.093	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.098	0.040	10.251	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	143	GLN	0	-0.035	0.006	9.900	-0.138	-0.138	0.000	0.000	0.000	0.000
139	A	144	VAL	0	-0.004	0.013	10.272	0.304	0.304	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.016	0.006	6.780	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	146	SER	0	0.022	0.018	10.645	-0.161	-0.161	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.033	0.019	13.451	0.028	0.028	0.000	0.000	0.000	0.000
143	A	148	GLN	0	0.024	0.027	14.117	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.740	-0.860	18.243	0.617	0.617	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.043	0.041	19.472	-0.056	-0.056	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.008	0.002	17.985	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	152	ARG	1	0.732	0.845	21.178	-0.331	-0.331	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.752	-0.818	24.019	0.309	0.309	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.019	0.017	21.786	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.676	-0.793	24.799	0.198	0.198	0.000	0.000	0.000	0.000
151	A	156	ASN	0	0.008	0.033	26.605	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.049	-0.004	28.652	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.915	0.994	31.174	-0.144	-0.144	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.014	0.018	31.989	0.007	0.007	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.714	-0.817	34.950	0.112	0.112	0.000	0.000	0.000	0.000
156	A	161	ALA	0	0.041	0.024	37.179	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	ALA	0	-0.010	0.009	35.837	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	163	SER	0	-0.013	-0.003	32.135	0.003	0.003	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.841	0.939	31.750	-0.145	-0.145	0.000	0.000	0.000	0.000
160	A	165	PRO	0	-0.037	-0.013	29.006	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	166	PHE	0	0.063	0.024	32.356	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	167	ALA	0	0.003	0.026	31.500	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.736	-0.803	29.230	0.237	0.237	0.000	0.000	0.000	0.000
164	A	169	VAL	0	-0.001	-0.004	24.598	0.018	0.018	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.819	0.899	25.560	-0.297	-0.297	0.000	0.000	0.000	0.000
166	A	171	ILE	0	-0.006	-0.001	19.491	0.039	0.039	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.020	-0.006	22.185	-0.035	-0.035	0.000	0.000	0.000	0.000
168	A	173	SER	0	0.021	0.011	19.115	-0.061	-0.061	0.000	0.000	0.000	0.000
169	A	174	CYS	0	-0.069	-0.020	16.289	0.019	0.019	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.053	0.049	14.151	-0.133	-0.133	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.696	-0.786	7.462	0.787	0.787	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.037	0.026	7.191	-0.536	-0.536	0.000	0.000	0.000	0.000
173	A	1001	MG	2	0.949	1.613	24.718	0.338	0.338	0.000	0.000	0.000	0.000
174	A	1002	MG	2	0.169	1.207	30.068	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	2007	HOH	0	0.000	0.000	6.545	-0.174	-0.174	0.000	0.000	0.000	0.000
183	A	2009	HOH	0	0.010	0.004	12.692	0.134	0.134	0.000	0.000	0.000	0.000
184	A	2010	HOH	0	0.038	0.023	20.042	0.035	0.035	0.000	0.000	0.000	0.000
185	A	2011	HOH	0	-0.054	-0.042	22.259	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	2012	HOH	0	-0.013	-0.019	9.827	0.149	0.149	0.000	0.000	0.000	0.000
188	A	2014	HOH	0	0.019	0.007	8.912	0.380	0.380	0.000	0.000	0.000	0.000
189	A	2015	HOH	0	-0.006	0.003	27.257	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	2016	HOH	0	0.003	0.001	24.998	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	2017	HOH	0	-0.016	-0.019	20.529	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	2018	HOH	0	-0.004	-0.001	22.509	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	2019	HOH	0	-0.028	-0.022	33.259	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2020	HOH	0	-0.006	-0.016	34.197	0.000	0.000	0.000	0.000	0.000	0.000
195	A	2021	HOH	0	0.010	-0.005	14.008	0.099	0.099	0.000	0.000	0.000	0.000
196	A	2022	HOH	0	-0.028	-0.015	17.834	0.038	0.038	0.000	0.000	0.000	0.000
197	A	2023	HOH	0	0.024	0.016	16.260	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	2024	HOH	0	-0.027	-0.025	19.112	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	2025	HOH	0	0.017	0.019	20.081	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	2026	HOH	0	0.029	0.017	16.675	0.056	0.056	0.000	0.000	0.000	0.000
201	A	2027	HOH	0	0.013	0.003	28.899	0.002	0.002	0.000	0.000	0.000	0.000
202	A	2029	HOH	0	-0.007	-0.021	34.130	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	2030	HOH	0	0.003	0.001	31.768	0.001	0.001	0.000	0.000	0.000	0.000
204	A	2031	HOH	0	-0.002	-0.001	31.259	0.000	0.000	0.000	0.000	0.000	0.000
205	A	2032	HOH	0	-0.029	-0.031	18.995	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	2033	HOH	0	-0.029	-0.025	5.553	0.228	0.228	0.000	0.000	0.000	0.000
207	A	2034	HOH	0	-0.044	-0.035	7.225	0.078	0.078	0.000	0.000	0.000	0.000
208	A	2035	HOH	0	-0.031	-0.030	31.000	0.004	0.004	0.000	0.000	0.000	0.000
209	A	2036	HOH	0	0.003	-0.011	21.226	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	2037	HOH	0	0.026	0.023	7.949	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	2038	HOH	0	0.021	0.016	36.505	0.000	0.000	0.000	0.000	0.000	0.000
212	A	2039	HOH	0	-0.017	-0.023	33.989	0.001	0.001	0.000	0.000	0.000	0.000
213	A	2040	HOH	0	-0.033	-0.030	29.487	0.004	0.004	0.000	0.000	0.000	0.000
214	A	2041	HOH	0	0.048	0.037	28.708	0.001	0.001	0.000	0.000	0.000	0.000
215	A	2042	HOH	0	-0.025	-0.024	32.935	0.000	0.000	0.000	0.000	0.000	0.000
216	A	2043	HOH	0	-0.072	-0.065	30.971	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	2044	HOH	0	0.032	0.018	16.063	0.031	0.031	0.000	0.000	0.000	0.000
218	A	2045	HOH	0	-0.048	-0.041	21.799	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	2046	HOH	0	0.000	0.006	19.884	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	2047	HOH	0	-0.018	-0.021	24.884	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	2048	HOH	0	-0.033	-0.027	22.712	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	2049	HOH	0	-0.036	-0.024	22.197	0.011	0.011	0.000	0.000	0.000	0.000
223	A	2050	HOH	0	0.025	0.010	24.080	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	2051	HOH	0	-0.041	-0.032	30.469	0.000	0.000	0.000	0.000	0.000	0.000
225	A	2052	HOH	0	-0.050	-0.048	29.363	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	2053	HOH	0	0.011	0.002	29.739	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	2054	HOH	0	0.017	0.009	32.514	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	2055	HOH	0	0.049	0.048	22.865	0.011	0.011	0.000	0.000	0.000	0.000
229	A	2056	HOH	0	0.003	0.001	28.889	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	2057	HOH	0	-0.020	-0.020	27.295	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	2058	HOH	0	-0.008	-0.010	25.470	0.005	0.005	0.000	0.000	0.000	0.000
232	A	2059	HOH	0	-0.019	-0.022	37.007	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	2060	HOH	0	0.016	0.019	35.868	0.001	0.001	0.000	0.000	0.000	0.000
234	A	2061	HOH	0	-0.017	-0.004	36.118	0.003	0.003	0.000	0.000	0.000	0.000
235	A	2062	HOH	0	-0.015	-0.018	27.140	0.009	0.009	0.000	0.000	0.000	0.000
236	A	2063	HOH	0	-0.014	-0.001	21.257	0.000	0.000	0.000	0.000	0.000	0.000
237	A	2064	HOH	0	0.019	0.015	36.129	0.003	0.003	0.000	0.000	0.000	0.000
238	A	2065	HOH	0	-0.021	-0.015	33.575	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	2066	HOH	0	-0.014	-0.009	34.041	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	2067	HOH	0	0.032	0.037	33.441	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	2068	HOH	0	-0.008	-0.004	22.700	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	2069	HOH	0	0.019	0.003	18.276	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	2070	HOH	0	0.012	0.014	18.066	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	2071	HOH	0	-0.014	0.000	11.570	-0.084	-0.084	0.000	0.000	0.000	0.000
245	A	2072	HOH	0	-0.007	-0.005	15.933	0.009	0.009	0.000	0.000	0.000	0.000
246	A	2073	HOH	0	0.027	0.020	13.441	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	2074	HOH	0	-0.009	-0.018	25.764	0.002	0.002	0.000	0.000	0.000	0.000
248	A	2076	HOH	0	0.023	0.024	29.819	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	2077	HOH	0	-0.013	-0.033	29.263	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	2078	HOH	0	-0.020	-0.006	26.141	0.002	0.002	0.000	0.000	0.000	0.000
251	A	2079	HOH	0	0.032	0.026	34.554	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	2080	HOH	0	0.044	0.046	25.401	0.003	0.003	0.000	0.000	0.000	0.000
254	A	2082	HOH	0	-0.006	0.001	34.083	0.002	0.002	0.000	0.000	0.000	0.000
255	A	2083	HOH	0	-0.041	-0.024	33.957	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	2084	HOH	0	0.033	0.017	32.869	0.000	0.000	0.000	0.000	0.000	0.000
257	A	2085	HOH	0	-0.037	-0.029	30.305	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	2086	HOH	0	-0.017	-0.019	32.848	0.004	0.004	0.000	0.000	0.000	0.000
259	A	2087	HOH	0	-0.006	-0.012	31.398	0.001	0.001	0.000	0.000	0.000	0.000
260	A	2088	HOH	0	0.007	0.006	28.763	0.001	0.001	0.000	0.000	0.000	0.000
261	A	2089	HOH	0	0.018	-0.008	34.623	0.002	0.002	0.000	0.000	0.000	0.000
262	A	2090	HOH	0	0.041	-0.005	25.336	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	2091	HOH	0	-0.004	-0.012	30.497	0.003	0.003	0.000	0.000	0.000	0.000
265	A	2093	HOH	0	-0.003	-0.009	8.080	-0.092	-0.092	0.000	0.000	0.000	0.000
266	A	2094	HOH	0	0.009	0.003	30.168	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	2095	HOH	0	-0.022	-0.024	9.935	-0.072	-0.072	0.000	0.000	0.000	0.000
268	A	2096	HOH	0	-0.008	-0.008	12.420	-0.047	-0.047	0.000	0.000	0.000	0.000
269	A	2097	HOH	0	-0.003	0.001	10.130	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	2098	HOH	0	-0.018	-0.026	11.728	0.037	0.037	0.000	0.000	0.000	0.000
271	A	2099	HOH	0	0.006	0.009	14.482	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	2100	HOH	0	0.001	-0.003	35.863	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	2101	HOH	0	-0.020	-0.021	8.785	0.004	0.004	0.000	0.000	0.000	0.000
274	A	2102	HOH	0	-0.024	-0.024	19.786	0.008	0.008	0.000	0.000	0.000	0.000
275	A	2103	HOH	0	0.067	0.050	21.755	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	2104	HOH	0	0.024	0.008	20.948	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	2105	HOH	0	-0.040	-0.044	22.216	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	2106	HOH	0	-0.006	-0.028	21.264	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	2107	HOH	0	0.016	0.003	18.286	0.004	0.004	0.000	0.000	0.000	0.000
280	A	2108	HOH	0	-0.021	-0.029	16.552	0.003	0.003	0.000	0.000	0.000	0.000
281	A	2109	HOH	0	-0.010	-0.026	25.199	0.000	0.000	0.000	0.000	0.000	0.000
282	A	2110	HOH	0	0.057	0.037	27.927	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	2111	HOH	0	0.007	-0.010	18.537	0.008	0.008	0.000	0.000	0.000	0.000
284	A	2112	HOH	0	-0.010	-0.019	14.353	0.037	0.037	0.000	0.000	0.000	0.000
285	A	2113	HOH	0	0.003	0.001	8.907	-0.041	-0.041	0.000	0.000	0.000	0.000
286	A	2114	HOH	0	-0.053	-0.043	10.959	0.029	0.029	0.000	0.000	0.000	0.000
287	A	2115	HOH	0	-0.035	-0.042	9.072	0.042	0.042	0.000	0.000	0.000	0.000
288	A	2116	HOH	0	-0.019	-0.012	10.239	0.028	0.028	0.000	0.000	0.000	0.000
289	A	2117	HOH	0	-0.025	-0.021	14.868	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	2119	HOH	0	-0.014	-0.020	23.580	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	2120	HOH	0	0.030	0.027	24.696	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	2121	HOH	0	0.003	-0.009	24.218	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	2122	HOH	0	0.025	0.018	25.245	0.003	0.003	0.000	0.000	0.000	0.000
294	A	2123	HOH	0	0.002	0.001	25.731	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	2124	HOH	0	-0.003	0.001	10.226	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	2125	HOH	0	0.089	0.011	31.501	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	2126	HOH	0	-0.037	-0.023	32.319	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	2127	HOH	0	0.003	0.012	29.754	0.005	0.005	0.000	0.000	0.000	0.000
299	A	2128	HOH	0	-0.021	-0.021	32.498	0.001	0.001	0.000	0.000	0.000	0.000
300	A	2129	HOH	0	-0.013	-0.012	16.050	0.057	0.057	0.000	0.000	0.000	0.000
301	A	2130	HOH	0	0.039	0.019	18.631	0.036	0.036	0.000	0.000	0.000	0.000
302	A	2131	HOH	0	-0.049	-0.040	17.862	-0.026	-0.026	0.000	0.000	0.000	0.000
303	A	2132	HOH	0	-0.005	-0.001	21.788	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	2133	HOH	0	-0.032	-0.028	22.348	0.008	0.008	0.000	0.000	0.000	0.000
305	A	2134	HOH	0	-0.030	-0.035	21.786	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	2135	HOH	0	-0.014	-0.021	14.675	0.023	0.023	0.000	0.000	0.000	0.000
307	A	2136	HOH	0	0.009	-0.010	15.422	0.008	0.008	0.000	0.000	0.000	0.000
308	A	2137	HOH	0	-0.043	-0.035	13.461	-0.028	-0.028	0.000	0.000	0.000	0.000
309	A	2138	HOH	0	-0.004	0.009	12.313	0.026	0.026	0.000	0.000	0.000	0.000
310	A	2139	HOH	0	-0.012	-0.014	20.693	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	2140	HOH	0	0.023	-0.007	27.627	0.003	0.003	0.000	0.000	0.000	0.000
312	A	2141	HOH	0	-0.025	-0.025	19.889	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	2142	HOH	0	-0.004	0.003	17.760	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	2143	HOH	0	0.006	0.003	22.306	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	2144	HOH	0	-0.012	-0.020	18.887	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	2145	HOH	0	-0.003	-0.006	22.434	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2146	HOH	0	-0.022	-0.018	28.527	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	2147	HOH	0	0.069	0.026	30.055	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	2148	HOH	0	0.012	0.016	30.183	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	2149	HOH	0	-0.015	-0.029	27.538	0.002	0.002	0.000	0.000	0.000	0.000
321	A	2150	HOH	0	0.018	0.009	26.479	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	2151	HOH	0	0.014	0.012	27.864	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	2152	HOH	0	-0.013	-0.007	24.217	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	2153	HOH	0	0.008	0.013	26.085	0.006	0.006	0.000	0.000	0.000	0.000
325	A	2154	HOH	0	-0.017	-0.021	30.023	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	2155	HOH	0	0.018	0.005	33.012	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	2156	HOH	0	-0.035	-0.034	28.454	0.000	0.000	0.000	0.000	0.000	0.000
328	A	2157	HOH	0	0.026	0.017	23.181	0.006	0.006	0.000	0.000	0.000	0.000
329	A	2158	HOH	0	-0.005	-0.014	27.681	0.006	0.006	0.000	0.000	0.000	0.000
330	A	2159	HOH	0	-0.027	-0.020	33.449	0.002	0.002	0.000	0.000	0.000	0.000
331	A	2160	HOH	0	-0.011	-0.019	29.459	0.004	0.004	0.000	0.000	0.000	0.000
332	A	2161	HOH	0	0.001	0.001	27.532	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	2162	HOH	0	0.024	0.011	25.964	0.002	0.002	0.000	0.000	0.000	0.000
334	A	2163	HOH	0	0.002	0.006	26.855	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	2164	HOH	0	-0.009	-0.032	24.782	0.009	0.009	0.000	0.000	0.000	0.000
336	A	2165	HOH	0	0.008	0.002	30.778	0.003	0.003	0.000	0.000	0.000	0.000
337	A	2166	HOH	0	-0.010	-0.009	33.051	0.001	0.001	0.000	0.000	0.000	0.000
338	A	2167	HOH	0	-0.009	-0.012	34.584	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	2168	HOH	0	0.017	0.008	34.691	0.003	0.003	0.000	0.000	0.000	0.000
340	A	2169	HOH	0	-0.025	-0.021	33.136	0.001	0.001	0.000	0.000	0.000	0.000
341	A	2170	HOH	0	0.022	0.026	31.418	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	2171	HOH	0	-0.041	-0.028	34.549	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	2172	HOH	0	-0.038	-0.039	33.723	0.003	0.003	0.000	0.000	0.000	0.000
344	A	2173	HOH	0	-0.011	-0.018	7.978	0.250	0.250	0.000	0.000	0.000	0.000
345	A	2174	HOH	0	0.021	0.022	10.243	0.163	0.163	0.000	0.000	0.000	0.000
346	A	2175	HOH	0	-0.001	0.000	18.139	0.009	0.009	0.000	0.000	0.000	0.000
347	A	2177	HOH	0	-0.024	-0.016	35.200	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	2178	HOH	0	0.007	0.001	24.324	0.011	0.011	0.000	0.000	0.000	0.000
349	A	2179	HOH	0	0.023	0.023	26.234	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	2180	HOH	0	-0.026	-0.028	22.280	0.023	0.023	0.000	0.000	0.000	0.000
351	A	2181	HOH	0	0.026	0.028	23.448	0.006	0.006	0.000	0.000	0.000	0.000
352	A	2182	HOH	0	0.004	-0.008	30.323	0.004	0.004	0.000	0.000	0.000	0.000
353	A	2183	HOH	0	-0.041	-0.039	33.469	0.003	0.003	0.000	0.000	0.000	0.000
354	A	2184	HOH	0	0.014	0.009	30.200	0.004	0.004	0.000	0.000	0.000	0.000
355	A	2185	HOH	0	-0.030	-0.018	28.739	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	2186	HOH	0	-0.014	-0.023	31.212	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	2187	HOH	0	0.000	0.002	31.772	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	2188	HOH	0	-0.043	-0.057	33.254	0.004	0.004	0.000	0.000	0.000	0.000
359	A	2189	HOH	0	-0.062	-0.041	33.080	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2190	HOH	0	0.012	-0.001	33.661	0.006	0.006	0.000	0.000	0.000	0.000
361	A	2191	HOH	0	0.005	0.013	34.697	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	2192	HOH	0	-0.020	-0.008	32.597	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	2193	HOH	0	-0.003	-0.005	35.734	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	2194	HOH	0	0.001	0.016	26.322	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	2195	HOH	0	0.013	0.004	40.588	0.001	0.001	0.000	0.000	0.000	0.000
366	A	2196	HOH	0	0.024	0.008	25.852	0.013	0.013	0.000	0.000	0.000	0.000
367	A	2197	HOH	0	-0.036	-0.043	18.772	-0.024	-0.024	0.000	0.000	0.000	0.000
368	A	2198	HOH	0	-0.013	-0.023	23.915	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	2199	HOH	0	-0.006	-0.008	17.808	-0.029	-0.029	0.000	0.000	0.000	0.000
370	A	2200	HOH	0	0.006	0.000	23.679	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	2201	HOH	0	-0.028	-0.019	35.621	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	2202	HOH	0	0.030	0.016	29.914	0.008	0.008	0.000	0.000	0.000	0.000
373	A	2203	HOH	0	0.019	0.007	24.875	0.016	0.016	0.000	0.000	0.000	0.000
374	A	2204	HOH	0	-0.016	-0.009	25.069	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	2205	HOH	0	0.019	0.017	27.354	0.011	0.011	0.000	0.000	0.000	0.000
376	A	2206	HOH	0	-0.006	0.000	26.520	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	2207	HOH	0	0.001	-0.004	28.429	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	2208	HOH	0	-0.059	-0.049	28.415	0.000	0.000	0.000	0.000	0.000	0.000
379	A	2209	HOH	0	-0.021	-0.018	14.586	-0.054	-0.054	0.000	0.000	0.000	0.000
380	A	2210	HOH	0	-0.020	-0.017	8.668	-0.158	-0.158	0.000	0.000	0.000	0.000
381	A	2211	HOH	0	0.000	0.005	12.154	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	2212	HOH	0	0.027	0.025	11.681	-0.027	-0.027	0.000	0.000	0.000	0.000
383	A	2213	HOH	0	0.016	-0.010	27.157	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	2214	HOH	0	-0.033	-0.021	24.248	0.001	0.001	0.000	0.000	0.000	0.000
385	A	2215	HOH	0	-0.007	-0.014	26.558	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	2216	HOH	0	0.013	0.007	11.641	0.098	0.098	0.000	0.000	0.000	0.000
387	A	2217	HOH	0	-0.003	-0.023	26.165	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	2218	HOH	0	-0.009	-0.015	31.794	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	2219	HOH	0	-0.025	-0.023	29.799	0.004	0.004	0.000	0.000	0.000	0.000
390	A	2220	HOH	0	-0.012	-0.016	26.205	0.000	0.000	0.000	0.000	0.000	0.000
391	A	2222	HOH	0	-0.005	-0.019	27.589	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	2223	HOH	0	0.002	0.000	35.399	0.003	0.003	0.000	0.000	0.000	0.000
393	A	2224	HOH	0	0.008	-0.015	32.199	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	2225	HOH	0	-0.016	-0.007	32.467	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	2226	HOH	0	0.017	-0.002	31.898	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	2227	HOH	0	-0.009	-0.016	31.937	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	2228	HOH	0	-0.049	-0.046	26.685	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	2229	HOH	0	-0.045	-0.033	30.625	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	2230	HOH	0	-0.041	-0.027	32.599	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	2231	HOH	0	-0.029	-0.020	32.557	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	2232	HOH	0	-0.002	-0.008	28.326	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	2233	HOH	0	-0.012	-0.015	31.597	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2234	HOH	0	-0.023	-0.031	29.949	0.003	0.003	0.000	0.000	0.000	0.000
404	A	2235	HOH	0	-0.023	-0.047	26.893	0.003	0.003	0.000	0.000	0.000	0.000
405	A	2236	HOH	0	-0.011	0.004	31.943	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	2237	HOH	0	-0.010	-0.022	23.613	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	2238	HOH	0	-0.008	-0.011	28.845	0.007	0.007	0.000	0.000	0.000	0.000
408	A	2239	HOH	0	0.053	0.043	27.881	0.001	0.001	0.000	0.000	0.000	0.000
409	A	2240	HOH	0	-0.008	-0.006	24.484	-0.011	-0.011	0.000	0.000	0.000	0.000
410	A	2241	HOH	0	0.036	0.018	28.412	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	2242	HOH	0	-0.005	-0.013	33.045	0.003	0.003	0.000	0.000	0.000	0.000
412	A	2243	HOH	0	-0.022	-0.023	36.042	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	2244	HOH	0	-0.060	-0.053	34.007	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	2245	HOH	0	-0.039	-0.031	36.890	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	2246	HOH	0	-0.007	-0.013	32.140	0.003	0.003	0.000	0.000	0.000	0.000
416	A	2247	HOH	0	0.019	0.007	34.597	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	2248	HOH	0	-0.003	-0.004	30.411	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	2249	HOH	0	-0.051	-0.057	32.534	0.006	0.006	0.000	0.000	0.000	0.000
419	A	2250	HOH	0	-0.006	-0.009	32.073	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	2251	HOH	0	-0.035	-0.017	31.991	0.003	0.003	0.000	0.000	0.000	0.000
421	A	2252	HOH	0	0.009	0.001	34.652	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	2253	HOH	0	-0.012	-0.005	36.529	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	2254	HOH	0	0.027	0.012	42.159	0.001	0.001	0.000	0.000	0.000	0.000
424	A	2255	HOH	0	-0.004	-0.005	30.111	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	2256	HOH	0	-0.047	-0.037	33.776	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	2257	HOH	0	-0.004	-0.006	26.035	0.004	0.004	0.000	0.000	0.000	0.000
427	A	2258	HOH	0	0.016	0.008	30.245	0.001	0.001	0.000	0.000	0.000	0.000
428	A	2259	HOH	0	0.002	0.004	28.949	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	2260	HOH	0	-0.005	-0.012	24.797	0.004	0.004	0.000	0.000	0.000	0.000
430	A	2261	HOH	0	0.047	0.033	18.448	0.000	0.000	0.000	0.000	0.000	0.000
431	A	2262	HOH	0	0.021	0.012	20.842	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	2263	HOH	0	0.004	-0.008	23.170	0.000	0.000	0.000	0.000	0.000	0.000
433	A	2264	HOH	0	-0.019	-0.031	24.148	-0.011	-0.011	0.000	0.000	0.000	0.000
434	A	2265	HOH	0	-0.010	-0.011	26.240	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	2266	HOH	0	-0.026	-0.023	24.422	-0.009	-0.009	0.000	0.000	0.000	0.000
436	A	2267	HOH	0	-0.051	-0.053	27.101	0.001	0.001	0.000	0.000	0.000	0.000
437	A	2268	HOH	0	0.078	-0.030	22.854	0.009	0.009	0.000	0.000	0.000	0.000
438	A	2269	HOH	0	0.032	0.025	18.551	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	2270	HOH	0	0.035	0.038	23.852	-0.009	-0.009	0.000	0.000	0.000	0.000
440	A	2271	HOH	0	0.003	0.001	21.762	-0.013	-0.013	0.000	0.000	0.000	0.000
441	A	2272	HOH	0	0.013	0.023	27.914	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	2273	HOH	0	-0.014	-0.011	25.172	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	2274	HOH	0	-0.025	-0.029	25.981	0.002	0.002	0.000	0.000	0.000	0.000
444	A	2275	HOH	0	-0.017	-0.006	21.482	-0.007	-0.007	0.000	0.000	0.000	0.000
445	A	2276	HOH	0	-0.028	-0.025	24.744	0.004	0.004	0.000	0.000	0.000	0.000
446	A	2277	HOH	0	-0.006	-0.016	25.690	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	2278	HOH	0	-0.009	-0.008	20.094	0.012	0.012	0.000	0.000	0.000	0.000
448	A	2279	HOH	0	-0.053	-0.041	14.940	0.008	0.008	0.000	0.000	0.000	0.000
449	A	2280	HOH	0	-0.052	-0.060	16.419	0.000	0.000	0.000	0.000	0.000	0.000
450	A	2281	HOH	0	0.008	0.009	18.774	-0.016	-0.016	0.000	0.000	0.000	0.000
451	A	2282	HOH	0	0.011	0.030	14.493	0.038	0.038	0.000	0.000	0.000	0.000
452	A	2283	HOH	0	-0.028	-0.025	20.920	0.007	0.007	0.000	0.000	0.000	0.000
453	A	2284	HOH	0	0.059	0.038	20.386	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	2285	HOH	0	0.004	-0.013	15.788	-0.031	-0.031	0.000	0.000	0.000	0.000
455	A	2286	HOH	0	-0.015	-0.006	18.252	-0.020	-0.020	0.000	0.000	0.000	0.000
456	A	2287	HOH	0	-0.015	-0.026	18.169	0.014	0.014	0.000	0.000	0.000	0.000
457	A	2288	HOH	0	0.036	0.022	23.931	0.004	0.004	0.000	0.000	0.000	0.000
458	A	2289	HOH	0	-0.006	-0.008	16.256	0.007	0.007	0.000	0.000	0.000	0.000
459	A	2290	HOH	0	-0.010	-0.013	16.323	-0.021	-0.021	0.000	0.000	0.000	0.000
460	A	2291	HOH	0	0.011	0.001	22.462	-0.010	-0.010	0.000	0.000	0.000	0.000
461	A	2292	HOH	0	-0.011	-0.020	19.883	-0.006	-0.006	0.000	0.000	0.000	0.000
462	A	2293	HOH	0	-0.012	-0.017	22.569	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	2294	HOH	0	-0.021	-0.018	18.892	-0.014	-0.014	0.000	0.000	0.000	0.000
464	A	2295	HOH	0	0.016	0.000	21.050	-0.009	-0.009	0.000	0.000	0.000	0.000
465	A	2296	HOH	0	-0.036	-0.018	15.711	0.001	0.001	0.000	0.000	0.000	0.000
466	A	2297	HOH	0	-0.031	-0.044	23.463	0.007	0.007	0.000	0.000	0.000	0.000
467	A	2298	HOH	0	0.013	0.019	21.910	0.001	0.001	0.000	0.000	0.000	0.000
468	A	2299	HOH	0	0.010	0.004	14.285	0.029	0.029	0.000	0.000	0.000	0.000
469	A	2300	HOH	0	-0.056	-0.035	17.434	0.001	0.001	0.000	0.000	0.000	0.000
470	A	2301	HOH	0	0.004	0.002	23.842	0.007	0.007	0.000	0.000	0.000	0.000
471	A	2302	HOH	0	0.003	-0.013	22.410	0.006	0.006	0.000	0.000	0.000	0.000
472	A	2303	HOH	0	-0.032	-0.042	21.159	-0.009	-0.009	0.000	0.000	0.000	0.000
473	A	2304	HOH	0	0.004	-0.010	23.224	-0.008	-0.008	0.000	0.000	0.000	0.000
474	A	2305	HOH	0	0.022	0.007	26.424	-0.009	-0.009	0.000	0.000	0.000	0.000
475	A	2306	HOH	0	-0.010	-0.013	29.946	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	2307	HOH	0	0.050	0.034	28.407	-0.006	-0.006	0.000	0.000	0.000	0.000
477	A	2308	HOH	0	0.087	-0.025	28.931	-0.005	-0.005	0.000	0.000	0.000	0.000
478	A	2309	HOH	0	0.057	-0.056	27.826	0.004	0.004	0.000	0.000	0.000	0.000
479	A	2310	HOH	0	-0.008	-0.007	27.705	0.000	0.000	0.000	0.000	0.000	0.000
480	A	2311	HOH	0	-0.032	-0.029	31.904	-0.004	-0.004	0.000	0.000	0.000	0.000
481	A	2312	HOH	0	-0.004	-0.001	34.932	0.003	0.003	0.000	0.000	0.000	0.000
482	A	2313	HOH	0	-0.037	-0.033	33.485	0.000	0.000	0.000	0.000	0.000	0.000
483	A	2314	HOH	0	0.006	0.003	32.536	0.001	0.001	0.000	0.000	0.000	0.000
484	A	2315	HOH	0	0.030	0.022	37.211	0.001	0.001	0.000	0.000	0.000	0.000
485	A	2316	HOH	0	0.077	-0.004	31.381	0.003	0.003	0.000	0.000	0.000	0.000
486	A	2317	HOH	0	-0.011	-0.008	30.629	0.004	0.004	0.000	0.000	0.000	0.000
487	A	2318	HOH	0	0.029	0.021	32.514	0.001	0.001	0.000	0.000	0.000	0.000
488	A	2319	HOH	0	0.004	-0.014	30.225	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	2320	HOH	0	0.047	0.025	28.838	0.003	0.003	0.000	0.000	0.000	0.000
490	A	2321	HOH	0	0.041	0.026	27.836	0.007	0.007	0.000	0.000	0.000	0.000
491	A	2322	HOH	0	0.024	-0.087	26.209	-0.009	-0.009	0.000	0.000	0.000	0.000
492	A	2323	HOH	0	0.029	-0.065	23.095	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	2324	HOH	0	0.009	0.001	28.604	0.000	0.000	0.000	0.000	0.000	0.000
494	A	2325	HOH	0	-0.022	-0.025	26.016	-0.007	-0.007	0.000	0.000	0.000	0.000
495	A	2326	HOH	0	-0.023	-0.015	29.067	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	2327	HOH	0	0.009	0.001	25.722	0.005	0.005	0.000	0.000	0.000	0.000
497	A	2328	HOH	0	-0.004	-0.024	22.490	0.006	0.006	0.000	0.000	0.000	0.000
498	A	2329	HOH	0	0.027	0.022	27.379	0.004	0.004	0.000	0.000	0.000	0.000
499	A	2330	HOH	0	0.027	0.013	27.123	0.005	0.005	0.000	0.000	0.000	0.000
500	A	2331	HOH	0	-0.017	-0.028	27.053	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	2332	HOH	0	-0.061	-0.042	26.762	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	2333	HOH	0	-0.026	-0.014	27.376	0.003	0.003	0.000	0.000	0.000	0.000
503	A	2334	HOH	0	-0.033	-0.030	30.716	0.003	0.003	0.000	0.000	0.000	0.000
504	A	2335	HOH	0	0.034	0.028	31.950	0.003	0.003	0.000	0.000	0.000	0.000
505	A	2336	HOH	0	-0.054	-0.048	29.922	-0.005	-0.005	0.000	0.000	0.000	0.000
506	A	2337	HOH	0	0.053	0.029	29.400	-0.004	-0.004	0.000	0.000	0.000	0.000
507	A	2338	HOH	0	-0.014	-0.011	29.086	0.003	0.003	0.000	0.000	0.000	0.000
508	A	2339	HOH	0	-0.016	-0.001	28.968	0.000	0.000	0.000	0.000	0.000	0.000
509	A	2340	HOH	0	-0.010	-0.021	28.563	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	2341	HOH	0	0.000	-0.017	22.766	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	2342	HOH	0	-0.001	-0.005	27.937	0.001	0.001	0.000	0.000	0.000	0.000
512	A	2343	HOH	0	-0.002	-0.004	27.048	-0.004	-0.004	0.000	0.000	0.000	0.000
513	A	2344	HOH	0	-0.005	-0.016	27.560	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	2345	HOH	0	0.024	0.019	30.233	0.004	0.004	0.000	0.000	0.000	0.000
515	A	2346	HOH	0	0.054	0.000	30.272	0.005	0.005	0.000	0.000	0.000	0.000
516	A	2347	HOH	0	0.020	0.002	29.170	0.002	0.002	0.000	0.000	0.000	0.000
517	A	2348	HOH	0	0.098	0.002	30.767	0.004	0.004	0.000	0.000	0.000	0.000
518	A	2349	HOH	0	0.057	-0.059	28.003	-0.002	-0.002	0.000	0.000	0.000	0.000
519	A	2350	HOH	0	-0.022	-0.027	20.688	0.000	0.000	0.000	0.000	0.000	0.000
520	A	2351	HOH	0	0.003	0.006	16.138	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	2352	HOH	0	-0.038	-0.029	10.981	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	2353	HOH	0	-0.013	-0.006	12.975	0.045	0.045	0.000	0.000	0.000	0.000
523	A	2354	HOH	0	-0.011	-0.008	13.280	-0.008	-0.008	0.000	0.000	0.000	0.000
524	A	2355	HOH	0	-0.011	-0.012	10.880	0.072	0.072	0.000	0.000	0.000	0.000
525	A	2356	HOH	0	0.018	0.014	10.237	0.129	0.129	0.000	0.000	0.000	0.000
526	A	2357	HOH	0	-0.054	-0.034	15.842	-0.019	-0.019	0.000	0.000	0.000	0.000
527	A	2358	HOH	0	0.017	0.006	13.801	0.088	0.088	0.000	0.000	0.000	0.000
528	A	2359	HOH	0	0.003	-0.008	13.820	-0.008	-0.008	0.000	0.000	0.000	0.000
529	A	2360	HOH	0	0.003	-0.015	15.034	0.003	0.003	0.000	0.000	0.000	0.000
530	A	2361	HOH	0	-0.040	-0.038	15.337	0.031	0.031	0.000	0.000	0.000	0.000
531	A	2362	HOH	0	-0.008	0.000	17.636	0.016	0.016	0.000	0.000	0.000	0.000
532	A	2363	HOH	0	0.018	0.015	18.120	0.022	0.022	0.000	0.000	0.000	0.000
533	A	2364	HOH	0	0.010	-0.008	24.609	-0.013	-0.013	0.000	0.000	0.000	0.000
534	A	2365	HOH	0	-0.015	-0.012	17.017	0.056	0.056	0.000	0.000	0.000	0.000
535	A	2366	HOH	0	0.015	0.016	21.177	-0.011	-0.011	0.000	0.000	0.000	0.000
536	A	2367	HOH	0	0.009	0.003	19.360	-0.024	-0.024	0.000	0.000	0.000	0.000
537	A	2368	HOH	0	0.031	0.007	21.991	-0.008	-0.008	0.000	0.000	0.000	0.000
538	A	2369	HOH	0	0.013	0.015	21.118	-0.012	-0.012	0.000	0.000	0.000	0.000
539	A	2370	HOH	0	0.023	0.012	26.199	0.007	0.007	0.000	0.000	0.000	0.000
540	A	2371	HOH	0	0.011	-0.014	29.380	-0.008	-0.008	0.000	0.000	0.000	0.000
541	A	2372	HOH	0	-0.013	-0.008	29.048	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	2373	HOH	0	-0.033	-0.036	23.877	0.014	0.014	0.000	0.000	0.000	0.000
543	A	2374	HOH	0	-0.029	-0.014	24.604	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	2375	HOH	0	0.041	0.022	26.639	-0.008	-0.008	0.000	0.000	0.000	0.000
545	A	2376	HOH	0	0.009	0.011	33.667	-0.005	-0.005	0.000	0.000	0.000	0.000
546	A	2377	HOH	0	-0.019	-0.025	27.570	-0.004	-0.004	0.000	0.000	0.000	0.000
547	A	2378	HOH	0	-0.049	-0.032	33.393	-0.007	-0.007	0.000	0.000	0.000	0.000
548	A	2379	HOH	0	-0.044	-0.050	26.026	-0.004	-0.004	0.000	0.000	0.000	0.000
549	A	2380	HOH	0	0.001	-0.005	31.597	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	2381	HOH	0	0.016	-0.004	31.963	-0.007	-0.007	0.000	0.000	0.000	0.000
551	A	2382	HOH	0	0.016	0.020	31.454	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	2383	HOH	0	-0.003	-0.009	30.508	-0.008	-0.008	0.000	0.000	0.000	0.000
553	A	2384	HOH	0	0.049	0.029	40.767	0.001	0.001	0.000	0.000	0.000	0.000
554	A	2385	HOH	0	-0.002	-0.007	35.866	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	2386	HOH	0	-0.023	-0.017	40.076	0.001	0.001	0.000	0.000	0.000	0.000
556	A	2387	HOH	0	-0.017	-0.015	32.625	-0.003	-0.003	0.000	0.000	0.000	0.000
557	A	2388	HOH	0	0.028	0.000	34.976	0.003	0.003	0.000	0.000	0.000	0.000
558	A	2389	HOH	0	-0.009	-0.009	37.013	0.004	0.004	0.000	0.000	0.000	0.000
559	A	2390	HOH	0	-0.001	-0.006	36.710	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	2391	HOH	0	-0.024	-0.009	36.303	0.000	0.000	0.000	0.000	0.000	0.000
561	A	2392	HOH	0	0.003	-0.008	37.229	0.003	0.003	0.000	0.000	0.000	0.000
562	A	2393	HOH	0	-0.001	0.002	38.041	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	2394	HOH	0	-0.027	-0.011	35.471	0.001	0.001	0.000	0.000	0.000	0.000
564	A	2395	HOH	0	-0.031	-0.028	39.334	0.001	0.001	0.000	0.000	0.000	0.000
565	A	2396	HOH	0	-0.029	-0.019	39.180	0.000	0.000	0.000	0.000	0.000	0.000
566	A	2397	HOH	0	0.016	0.023	36.761	0.000	0.000	0.000	0.000	0.000	0.000
567	A	2398	HOH	0	0.009	-0.008	35.754	0.003	0.003	0.000	0.000	0.000	0.000
568	A	2399	HOH	0	-0.005	-0.017	34.312	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	2400	HOH	0	0.010	0.010	33.654	0.006	0.006	0.000	0.000	0.000	0.000
570	A	2401	HOH	0	0.020	0.006	32.461	-0.006	-0.006	0.000	0.000	0.000	0.000
571	A	2402	HOH	0	-0.015	-0.005	32.171	-0.004	-0.004	0.000	0.000	0.000	0.000
572	A	2403	HOH	0	0.021	0.004	33.667	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	2404	HOH	0	-0.001	-0.009	34.836	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	2405	HOH	0	-0.024	-0.024	30.940	-0.006	-0.006	0.000	0.000	0.000	0.000
575	A	2406	HOH	0	-0.029	-0.026	34.656	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	2407	HOH	0	-0.030	-0.019	34.393	0.002	0.002	0.000	0.000	0.000	0.000
577	A	2408	HOH	0	0.008	-0.004	36.012	0.003	0.003	0.000	0.000	0.000	0.000
578	A	2409	HOH	0	-0.018	-0.022	28.777	0.006	0.006	0.000	0.000	0.000	0.000
579	A	2410	HOH	0	0.000	-0.007	32.475	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	2411	HOH	0	-0.017	-0.017	32.223	0.003	0.003	0.000	0.000	0.000	0.000
581	A	2412	HOH	0	-0.009	0.005	33.641	-0.006	-0.006	0.000	0.000	0.000	0.000
582	A	2413	HOH	0	-0.038	-0.042	31.404	-0.004	-0.004	0.000	0.000	0.000	0.000
583	A	2414	HOH	0	0.045	0.024	28.698	-0.003	-0.003	0.000	0.000	0.000	0.000
584	A	2415	HOH	0	0.028	0.004	28.564	0.011	0.011	0.000	0.000	0.000	0.000
585	A	2416	HOH	0	0.001	-0.005	27.986	0.001	0.001	0.000	0.000	0.000	0.000
586	A	2417	HOH	0	-0.035	-0.032	24.672	-0.005	-0.005	0.000	0.000	0.000	0.000
587	A	2418	HOH	0	0.050	0.038	21.000	0.009	0.009	0.000	0.000	0.000	0.000
588	A	2419	HOH	0	-0.047	-0.043	21.049	-0.026	-0.026	0.000	0.000	0.000	0.000
589	A	2420	HOH	0	-0.029	-0.027	21.266	-0.017	-0.017	0.000	0.000	0.000	0.000
590	A	2421	HOH	0	-0.018	-0.018	16.787	-0.036	-0.036	0.000	0.000	0.000	0.000
591	A	2422	HOH	0	0.033	0.017	19.103	-0.010	-0.010	0.000	0.000	0.000	0.000
592	A	2423	HOH	0	-0.048	-0.059	5.251	0.409	0.409	0.000	0.000	0.000	0.000
593	A	2424	HOH	0	-0.053	-0.045	7.633	-0.332	-0.332	0.000	0.000	0.000	0.000
594	A	2425	HOH	0	0.008	-0.010	13.476	0.082	0.082	0.000	0.000	0.000	0.000
595	A	2426	HOH	0	-0.042	-0.032	10.091	-0.023	-0.023	0.000	0.000	0.000	0.000
596	A	2427	HOH	0	0.009	-0.004	12.243	-0.045	-0.045	0.000	0.000	0.000	0.000
597	A	2428	HOH	0	-0.010	-0.002	9.774	-0.148	-0.148	0.000	0.000	0.000	0.000
598	A	2429	HOH	0	0.025	0.019	6.030	0.350	0.350	0.000	0.000	0.000	0.000
599	A	2430	HOH	0	-0.028	-0.028	9.843	0.018	0.018	0.000	0.000	0.000	0.000
600	A	2431	HOH	0	-0.002	-0.017	6.914	-0.070	-0.070	0.000	0.000	0.000	0.000

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